cid
int64 0
170M
| smiles
stringlengths 1
3.15k
⌀ | Description
stringlengths 6
6.65k
| __index_level_0__
int64 1
21.5M
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|---|---|---|---|
104,132,675 | C#CCOc1cc(C(=O)O)cc(C(C)C)n1 | cid is 104132675,compound_name is 2-Propan-2-yl-6-prop-2-ynoxypyridine-4-carboxylic acid,cid_paras is 104132675,Molecular_Weight is 219.24,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 219.08954328,Monoisotopic_Mass is 219.08954328,Topological_Polar_Surface_Area is 59.4,"Unit":"Ų",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 292.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 12,092,425 |
19,952,643 | CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O | cid is 19952643,compound_name is H-DL-Tyr-DL-Gln-DL-Met-DL-Glu-OH,cid_paras is 19952643,Molecular_Weight is 569.6,XLogP3 is -4.1,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 18,Exact_Mass is 569.21554888,Monoisotopic_Mass is 569.21554888,Topological_Polar_Surface_Area is 277,"Unit":"Ų",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 867.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 10,070,049 |
106,000,378 | O=S(=O)(Nc1ccncc1F)N1CCCC(CO)C1 | cid is 106000378,compound_name is N-(3-fluoropyridin-4-yl)-3-(hydroxymethyl)piperidine-1-sulfonamide,cid_paras is 106000378,Molecular_Weight is 289.33,XLogP3 is -0.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 289.08964072,Monoisotopic_Mass is 289.08964072,Topological_Polar_Surface_Area is 90.9,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 387,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 13,267,656 |
110,664,042 | COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccccc1 | cid is 110664042,compound_name is N-(2-hydroxy-2-phenylpropyl)-2-methoxy-4,5-dimethylbenzenesulfonamide,cid_paras is 110664042,Molecular_Weight is 349.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 349.13477939,Monoisotopic_Mass is 349.13477939,Topological_Polar_Surface_Area is 84,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 498,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 14,699,757 |
155,471,921 | COc1ccc(CCOc2cc3c(cc2OC)CCN(C(=O)NCc2ccon2)C3c2ccc(C(F)(F)F)cc2C)cc1N | cid is 155471921,compound_name is 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide,cid_paras is 155471921,Molecular_Weight is 610.6,XLogP3 is 5.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 9,Exact_Mass is 610.24030465,Monoisotopic_Mass is 610.24030465,Topological_Polar_Surface_Area is 112,"Unit":"â«Â²",Heavy_Atom_Count is 44,Formal_Charge is 0,Complexity is 931,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 17,811,745 |
110,501,086 | COCOc1ccc(/C=C/C(=O)Nc2cc(OC)ccc2OC)cc1 | cid is 110501086,compound_name is (E)-N-(2,5-dimethoxyphenyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide,cid_paras is 110501086,Molecular_Weight is 343.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 343.14197277,Monoisotopic_Mass is 343.14197277,Topological_Polar_Surface_Area is 66,"Unit":"â«Â²",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 420,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 20,460,693 |
123,861,361 | C=CC(=C)C(C)(C)c1ccc(O)cc1 | cid is 123861361,compound_name is 4-(2-Methyl-3-methylidenepent-4-en-2-yl)phenol,cid_paras is 123861361,Molecular_Weight is 188.26,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 188.120115130,Monoisotopic_Mass is 188.120115130,Topological_Polar_Surface_Area is 20.2,"Unit":"Ų",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 219,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 2,001,799 |
142,261,310 | CCOc1ccc(-c2csc(=NC(=O)c3ccc(C)nc3)n2CCCNC(=O)C(C)OC)cc1 | cid is 142261310,compound_name is N-[4-(4-ethoxyphenyl)-3-[3-(2-methoxypropanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide,cid_paras is 142261310,Molecular_Weight is 482.6,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 482.19877662,Monoisotopic_Mass is 482.19877662,Topological_Polar_Surface_Area is 118,"Unit":"â«Â²",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 751.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 16,604,932 |
106,889,548 | O=C(O)C1CCN(Cc2occc2Br)C1 | cid is 106889548,compound_name is 1-[(3-Bromofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid,cid_paras is 106889548,Molecular_Weight is 274.11,XLogP3 is -1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 273.00006,Monoisotopic_Mass is 273.00006,Topological_Polar_Surface_Area is 53.7,"Unit":"â«Â²",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 249,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 13,917,139 |
156,537,488 | CN(c1cccc(C2=CCNCC2)c1)c1nc2nncn2c2cc(Cl)ccc12 | cid is 156537488,compound_name is US11845723, Example 350,cid_paras is 156537488,Molecular_Weight is 390.9,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 390.1359723,Monoisotopic_Mass is 390.1359723,Topological_Polar_Surface_Area is 58.4,"Unit":"Ų",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 585,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 13,027,171 |
158,135,323 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCC(C)(C)SSc1nc2ccccc2n1C)C(C)C | cid is 158135323,compound_name is [2-methyl-2-[(1-methylbenzimidazol-2-yl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate,cid_paras is 158135323,Molecular_Weight is 1010.4,XLogP3 is 8.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 28,Exact_Mass is 1009.56322159,Monoisotopic_Mass is 1009.56322159,Topological_Polar_Surface_Area is 211,"Unit":"â«Â²",Heavy_Atom_Count is 70,Formal_Charge is 0,Complexity is 1680,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 10,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 18,598,490 |
106,124,811 | O=C(NCC1CCC(O)C1)N1CCCCCC1 | cid is 106124811,compound_name is N-[(3-hydroxycyclopentyl)methyl]azepane-1-carboxamide,cid_paras is 106124811,Molecular_Weight is 240.34,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 240.183778013,Monoisotopic_Mass is 240.183778013,Topological_Polar_Surface_Area is 52.6,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 250,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 13,391,139 |
104,155,849 | CC(C)CCCOc1cc(CNC2CC2)cc(C(C)C)n1 | cid is 104155849,compound_name is N-[[2-(4-methylpentoxy)-6-propan-2-ylpyridin-4-yl]methyl]cyclopropanamine,cid_paras is 104155849,Molecular_Weight is 290.4,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 9,Exact_Mass is 290.235813585,Monoisotopic_Mass is 290.235813585,Topological_Polar_Surface_Area is 34.2,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 289.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 12,115,495 |
144,616,784 | N/N=C(\NN)c1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1 | cid is 144616784,compound_name is N,N'-diamino-4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]benzenecarboximidamide,cid_paras is 144616784,Molecular_Weight is 393.9,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 393.1468714,Monoisotopic_Mass is 393.1468714,Topological_Polar_Surface_Area is 114,"Unit":"â«Â²",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 537.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 18,158,445 |
143,497,837 | CCOC1=CC=CCC1S | Complexity is 161.0,Compound_Is_Canonicalized is Yes,Covalently_Bonded_Unit_Count is 1,Defined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Exact_Mass is 156.06088618,Formal_Charge is 0,Heavy_Atom_Count is 10,Hydrogen_Bond_Acceptor_Count is 2,Hydrogen_Bond_Donor_Count is 1,Isotope_Atom_Count is 0,Molecular_Weight is 156.25,Monoisotopic_Mass is 156.06088618,Rotatable_Bond_Count is 2,Topological_Polar_Surface_Area is 10.2,"Unit":"Ų",Undefined_Atom_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,XLogP3 is 2.1,cid is 143497837,cid_paras is 143497837,compound_name is 2-Ethoxycyclohexa-2,4-diene-1-thiol | 2,893,496 |
123,965,180 | O=C1OC(C(O)COP(=O)(O)O)C(O)CC1O | cid is 123965180,compound_name is [2-(3,5-Dihydroxy-6-oxooxan-2-yl)-2-hydroxyethyl] dihydrogen phosphate,cid_paras is 123965180,Molecular_Weight is 272.15,XLogP3 is -2.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 272.02971899,Monoisotopic_Mass is 272.02971899,Topological_Polar_Surface_Area is 154,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 325,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 2,101,765 |
10,545,069 | [2H]C([2H])([2H])C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C([2H])([2H])[C@@H](O)C([2H])([2H])C[C@]4(C)[C@H]3CC[C@@]21C | cid is 10545069,compound_name is 2,2,2-trideuterio-1-[(3S,8R,9S,10R,13S,14S,17R)-2,2,4,4-tetradeuterio-3,17-dihydroxy-10,13-dimethyl-1,3,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone,cid_paras is 10545069,Molecular_Weight is 339.5,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 339.27908210,Monoisotopic_Mass is 339.27908210,Topological_Polar_Surface_Area is 57.5,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 596,Isotope_Atom_Count is 7,Defined_Atom_Stereocenter_Count is 7,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 8,318,448 |
155,512,577 | C=CCc1cc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)c(OC)cc1O | cid is 155512577,compound_name is (E)-3-(4-hydroxy-2-methoxy-5-prop-2-enylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one,cid_paras is 155512577,Molecular_Weight is 394.5,XLogP3 is 6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 394.17802393,Monoisotopic_Mass is 394.17802393,Topological_Polar_Surface_Area is 76,"Unit":"â«Â²",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 592,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 17,839,510 |
10,748,556 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC | cid is 10748556,compound_name is N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide,cid_paras is 10748556,Molecular_Weight is 1024.3,XLogP3 is 7,Hydrogen_Bond_Donor_Count is 12,Hydrogen_Bond_Acceptor_Count is 18,Rotatable_Bond_Count is 39,Exact_Mass is 1023.67056525,Monoisotopic_Mass is 1023.67056525,Topological_Polar_Surface_Area is 307,"Unit":"Ų",Heavy_Atom_Count is 71,Formal_Charge is 0,Complexity is 1370,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 17,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 8,516,264 |
97,285,704 | O=C1OCc2cc(NC(=O)N3CCC([C@H](O)c4ccccn4)CC3)ccc21 | cid is 97285704,compound_name is 4-[(S)-hydroxy(pyridin-2-yl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-1-carboxamide,cid_paras is 97285704,Molecular_Weight is 367.4,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 367.15320616,Monoisotopic_Mass is 367.15320616,Topological_Polar_Surface_Area is 91.8,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 549.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 11,612,876 |
43,031,360 | Cc1cc(C(=O)NC(C)c2ccc(F)c(F)c2)on1 | CID is 43031360,compound_name is N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide,cid_paras is 43031360,Molecular_Weight is 266.24,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 266.08668395,Monoisotopic_Mass is 266.08668395,Topological_Polar_Surface_Area is 55.1,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 330.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 482,947 |
10,460,507 | CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Oc1ccc(Cl)cc1O2 | cid is 10460507,compound_name is N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide,cid_paras is 10460507,Molecular_Weight is 448.9,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 448.1401142,Monoisotopic_Mass is 448.1401142,Topological_Polar_Surface_Area is 101,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 617,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 8,236,238 |
157,208,085 | CC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c1ccc1ccccc21.c1ccc(-c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cc4c5ccccc5ccc4c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1 | cid is 157208085,compound_name is 4-Chrysen-6-yl-2,6-diphenylpyrimidine;4-(7,7-dimethylbenzo[g]fluoren-9-yl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-(10-phenylanthracen-9-yl)pyrimidine;4,6-diphenyl-2-triphenylen-2-ylpyrimidine,cid_paras is 157208085,Molecular_Weight is 1876.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 13,Exact_Mass is 1875.76349987,Monoisotopic_Mass is 1874.76014503,Topological_Polar_Surface_Area is 103,"Unit":"Ų",Heavy_Atom_Count is 147,Formal_Charge is 0,Complexity is 2860.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 4,Compound_Is_Canonicalized is Yes | 3,056,887 |
158,722,160 | P.c1ccc2ccccc2c1 | cid is 158722160,compound_name is Naphthalene;phosphane,cid_paras is 158722160,Molecular_Weight is 162.17,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 162.059837349,Monoisotopic_Mass is 162.059837349,Topological_Polar_Surface_Area is 0,"Unit":"Ų",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 80.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes | 3,566,455 |
115,296,210 | O=C(O)c1cc(Nc2ncnc3c2CCCC3)ccc1Br | cid is 115296210,compound_name is 2-Bromo-5-(5,6,7,8-tetrahydroquinazolin-4-ylamino)benzoic acid,cid_paras is 115296210,Molecular_Weight is 348.19,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 347.02694,Monoisotopic_Mass is 347.02694,Topological_Polar_Surface_Area is 75.1,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 382,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 21,106,115 |
123,973,790 | CCCCCCCCCCCCCCCC[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(C)cc21 | cid is 123973790,compound_name is 7-(2-Ethylhexyl)-7-hexadecyl-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene,cid_paras is 123973790,Molecular_Weight is 559.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 21,Exact_Mass is 558.37492073,Monoisotopic_Mass is 558.37492073,Topological_Polar_Surface_Area is 56.5,"Unit":"Ų",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 570,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 2,109,986 |
24,980,869 | Cc1ccnc(NC(=O)CNC(=O)c2ccc3ccccc3c2)c1 | CID is 24980869,compound_name is N-[2-[(4-methylpyridin-2-yl)amino]-2-oxoethyl]naphthalene-2-carboxamide,cid_paras is 24980869,Molecular_Weight is 319.4,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 319.132076794,Monoisotopic_Mass is 319.132076794,Topological_Polar_Surface_Area is 71.1,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 454.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 232,405 |
4,244,206 | CC(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1 | CID is 4244206,compound_name is N-(4-acetylphenyl)-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide,cid_paras is 4244206,Molecular_Weight is 310.3,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 310.09535693,Monoisotopic_Mass is 310.09535693,Topological_Polar_Surface_Area is 75.7,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 485.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 65,911 |
144,609,631 | C/C=C\CC[C@H](C)C[C@@H](CC)C(NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H](Oc2nccc3c4c(ccc23)OCCO4)C[C@H]1C(N)=O.CC.CCC(=O)NS(=O)(=O)C1(CC)CC1.[HH].[HH].[HH] | cid is 144609631,compound_name is ethane;N-(1-ethylcyclopropyl)sulfonylpropanamide;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)pyrrolidin-1-yl]-3-ethyl-5-methyl-1-oxodec-8-en-2-yl]carbamate,cid_paras is 144609631,Molecular_Weight is 920.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 18,Exact_Mass is 919.49519917,Monoisotopic_Mass is 919.49519917,Topological_Polar_Surface_Area is 214,"Unit":"â«Â²",Heavy_Atom_Count is 63,Formal_Charge is 0,Complexity is 1440.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 6,Compound_Is_Canonicalized is Yes | 18,152,081 |
145,067,392 | c1ccc(N(c2ccc(-c3nc4ccccc4c4c5ccccc5c5sc6ccccc6c5c34)cc2)c2ccc3ccccc3c2)cc1 | cid is 145067392,compound_name is N-phenyl-N-[4-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)phenyl]naphthalen-2-amine,cid_paras is 145067392,Molecular_Weight is 628.8,XLogP3 is 13.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 628.19732008,Monoisotopic_Mass is 628.19732008,Topological_Polar_Surface_Area is 44.4,"Unit":"â«Â²",Heavy_Atom_Count is 48,Formal_Charge is 0,Complexity is 1080.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 18,546,833 |
159,268,845 | CN(C)CCN(C)C(=O)CCCC(=O)C(C)(C)C.CN(C)CCN(C)C(=O)CN(C)CC(=O)C(C)(C)C.CN(CCN1CCCCC1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)C(C)(C)C.CN(CCN1CCCCC1)C(=O)[C@H]1CCCC[C@H]1C(=O)C(C)(C)C.C[C@@H](CCC(=O)C(C)(C)C)C(=O)N(C)CCN(C)C.C[C@@H](CCC(=O)N(C)CCN(C)C)C(=O)C(C)(C)C.C[C@H](CCC(=O)C(C)(C)C)C(=O)N(C)CCN(C)C.C[C@H](CCC(=O)N(C)CCN(C)C)C(=O)C(C)(C)C | cid is 159268845,compound_name is N-[2-(dimethylamino)ethyl]-2-[(3,3-dimethyl-2-oxobutyl)-methylamino]-N-methylacetamide;(2S)-N-[2-(dimethylamino)ethyl]-N,2,6,6-tetramethyl-5-oxoheptanamide;(2R)-N-[2-(dimethylamino)ethyl]-N,2,6,6-tetramethyl-5-oxoheptanamide;(4R)-N-[2-(dimethylamino)ethyl]-N,4,6,6-tetramethyl-5-oxoheptanamide;(4S)-N-[2-(dimethylamino)ethyl]-N,4,6,6-tetramethyl-5-oxoheptanamide;N-[2-(dimethylamino)ethyl]-N,6,6-trimethyl-5-oxoheptanamide;(1R,2S)-2-(2,2-dimethylpropanoyl)-N-methyl-N-(2-piperidin-1-ylethyl)cyclohexane-1-carboxamide;(1S,2R)-2-(2,2-dimethylpropanoyl)-N-methyl-N-(2-piperidin-1-ylethyl)cyclohexane-1-carboxamide,cid_paras is 159268845,Molecular_Weight is 2282.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 25,Rotatable_Bond_Count is 60,Exact_Mass is 2281.92267976,Monoisotopic_Mass is 2280.91932492,Topological_Polar_Surface_Area is 328,"Unit":"Ų",Heavy_Atom_Count is 161,Formal_Charge is 0,Complexity is 1640,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 8,Compound_Is_Canonicalized is Yes | 3,634,894 |
144,523,660 | Cc1ccccc1C1c2ccccc21 | cid is 144523660,compound_name is 7-(2-Methylphenyl)bicyclo[4.1.0]hepta-1,3,5-triene,cid_paras is 144523660,Molecular_Weight is 180.24,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 1,Exact_Mass is 180.093900383,Monoisotopic_Mass is 180.093900383,Topological_Polar_Surface_Area is 0,"Unit":"â«Â²",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 196.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 18,078,292 |
141,775,273 | COc1ccc2c(c1)OC(c1ccccc1)CC2.Cl | cid is 141775273,compound_name is 7-methoxy-2-phenyl-3,4-dihydro-2H-chromene;hydrochloride,cid_paras is 141775273,Molecular_Weight is 276.76,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 276.0917075,Monoisotopic_Mass is 276.0917075,Topological_Polar_Surface_Area is 18.5,"Unit":"â«Â²",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 260.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes | 16,116,923 |
159,237,961 | CC(C)NS(=O)(=O)C1CC1.COc1ccc(-c2nnn(C(C)C)n2)cc1 | cid is 159237961,compound_name is 5-(4-methoxyphenyl)-2-propan-2-yltetrazole;N-propan-2-ylcyclopropanesulfonamide,cid_paras is 159237961,Molecular_Weight is 381.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 381.18346091,Monoisotopic_Mass is 381.18346091,Topological_Polar_Surface_Area is 107,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 414,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes | 3,838,212 |
123,767,120 | CC1CN2c3c(cc4c(N5C(=O)OCC5CCO)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1 | cid is 123767120,compound_name is 17'-Fluoro-13'-[4-(2-hydroxyethyl)-2-oxo-1,3-oxazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione,cid_paras is 123767120,Molecular_Weight is 517.5,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 3,Exact_Mass is 517.16089090,Monoisotopic_Mass is 517.16089090,Topological_Polar_Surface_Area is 164,"Unit":"Ų",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 996,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 1,911,392 |
109,104,018 | O=C(NCC1CCCO1)c1cncc(C(=O)Nc2c(F)cccc2F)c1 | cid is 109104018,compound_name is 5-N-(2,6-difluorophenyl)-3-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide,cid_paras is 109104018,Molecular_Weight is 361.3,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 361.12379774,Monoisotopic_Mass is 361.12379774,Topological_Polar_Surface_Area is 80.3,"Unit":"â«Â²",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 498,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 19,785,157 |
111,941,970 | CCNC(=NCc1ccc(OC)c(OC2CCCC2)c1)NCCC(=O)N(CC)CC.I | cid is 111941970,compound_name is 3-[[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide,cid_paras is 111941970,Molecular_Weight is 546.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 13,Exact_Mass is 546.20669,Monoisotopic_Mass is 546.20669,Topological_Polar_Surface_Area is 75.2,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 519,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes | 15,908,170 |
157,443,179 | CCCCCN=C=O.CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1CC(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1 | cid is 157443179,compound_name is (4R,5S)-3-(4-azidobutyl)-4-[(3R,5R,6R,7R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-5-methoxy-3,5-dimethyl-2-oxo-7-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)octyl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one;6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;1-isocyanatopentane,cid_paras is 157443179,Molecular_Weight is 1591.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 25,Rotatable_Bond_Count is 40,Exact_Mass is 1590.04701664,Monoisotopic_Mass is 1590.04701664,Topological_Polar_Surface_Area is 290,"Unit":"Ų",Heavy_Atom_Count is 111,Formal_Charge is 0,Complexity is 2710.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 15,Undefined_Atom_Stereocenter_Count is 6,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes | 3,256,809 |
114,185,936 | Cc1[nH]nc(C(=O)O)c1S(=O)(=O)NCc1ccno1 | cid is 114185936,compound_name is 5-methyl-4-(1,2-oxazol-5-ylmethylsulfamoyl)-1H-pyrazole-3-carboxylic acid,cid_paras is 114185936,Molecular_Weight is 286.27,XLogP3 is -0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 286.03719061,Monoisotopic_Mass is 286.03719061,Topological_Polar_Surface_Area is 147,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 436,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 5,239,169 |
115,258,673 | COCN(C)Cc1cc(C)c(C)cc1OC | cid is 115258673,compound_name is 1-(2-methoxy-4,5-dimethylphenyl)-N-(methoxymethyl)-N-methylmethanamine,cid_paras is 115258673,Molecular_Weight is 223.31,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 223.157228913,Monoisotopic_Mass is 223.157228913,Topological_Polar_Surface_Area is 21.7,"Unit":"Ų",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 198,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 21,068,808 |
4,732,325 | Cc1cc(C)c(NC(=O)c2cc(C)nc3ccc(F)cc23)c([N+](=O)[O-])c1 | cid is 4732325,compound_name is N-(2,4-dimethyl-6-nitrophenyl)-6-fluoro-2-methylquinoline-4-carboxamide,cid_paras is 4732325,Molecular_Weight is 353.3,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 353.11756954,Monoisotopic_Mass is 353.11756954,Topological_Polar_Surface_Area is 87.8,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 541,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 6,261,697 |
6,679,957 | Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C3O[C@H](CN4CCC5(CC4)OCCO5)C[C@H](c4ccc(CO)cc4)O3)c2)cc1 | cid is 6679957,compound_name is (2R)-N-[3-[(4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide,cid_paras is 6679957,Molecular_Weight is 741.9,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 12,Exact_Mass is 741.30838664,Monoisotopic_Mass is 741.30838664,Topological_Polar_Surface_Area is 144,"Unit":"Ų",Heavy_Atom_Count is 53,Formal_Charge is 0,Complexity is 1240,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 6,731,678 |
16,915,048 | O=C(Nc1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccc(Cl)cc1 | cid is 16915048,compound_name is 4-chloro-N-(4-(4-(2-chlorophenyl)piperazine-1-carbonyl)thiazol-2-yl)benzamide,cid_paras is 16915048,Molecular_Weight is 461.4,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 460.0527524,Monoisotopic_Mass is 460.0527524,Topological_Polar_Surface_Area is 93.8,"Unit":"Ų",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 612,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 4,428,962 |
19,978,216 | CCCC1=C(C(=O)N(CCO)c2cc(Cl)cc(Cl)c2)SC2=NCCCN21.Cl | cid is 19978216,compound_name is N-(3,5-dichlorophenyl)-N-(2-hydroxyethyl)-3-propyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxamide;hydrochloride,cid_paras is 19978216,Molecular_Weight is 450.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 449.049831,Monoisotopic_Mass is 449.049831,Topological_Polar_Surface_Area is 81.4,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0.0,Complexity is 589.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 2.0,Compound_Is_Canonicalized is Yes | 9,752,112 |
124,369,693 | CCn1cc(S(=O)(=O)N2CC[C@@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)c(C)n1 | cid is 124369693,compound_name is 3-[(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide,cid_paras is 124369693,Molecular_Weight is 447.6,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 447.13988202,Monoisotopic_Mass is 447.13988202,Topological_Polar_Surface_Area is 125,"Unit":"Ų",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 743,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 2,479,585 |
145,992,764 | CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)cc(F)cc1F | cid is 145992764,compound_name is 4-[(4-Cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid,cid_paras is 145992764,Molecular_Weight is 590.6,XLogP3 is 6.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 9,Exact_Mass is 590.16984231,Monoisotopic_Mass is 590.16984231,Topological_Polar_Surface_Area is 124,"Unit":"â«Â²",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 987.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 19,020,002 |
97,526,843 | Cc1ccccc1C(=O)N1CCC(c2cc3c(ncn3C)c(-c3ccccc3)n2)CC1 | cid is 97526843,compound_name is (2-Methylphenyl)-[4-(1-methyl-4-phenylimidazo[4,5-c]pyridin-6-yl)piperidin-1-yl]methanone,cid_paras is 97526843,Molecular_Weight is 410.5,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 410.21066147,Monoisotopic_Mass is 410.21066147,Topological_Polar_Surface_Area is 51,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 613.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 11,771,873 |
10,470,618 | C=C[C@@H]1C[C@@H](C(=O)Oc2c(F)c(F)c(F)c(F)c2F)OO1 | cid is 10470618,compound_name is (2,3,4,5,6-pentafluorophenyl) (3S,5S)-5-ethenyldioxolane-3-carboxylate,cid_paras is 10470618,Molecular_Weight is 310.17,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 310.02644951,Monoisotopic_Mass is 310.02644951,Topological_Polar_Surface_Area is 44.8,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 393,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 8,246,036 |
145,906,064 | c1cc(NCC2COC3(CCOCC3)O2)nc(-n2cnc3ccccc32)c1 | cid is 145906064,compound_name is 6-(benzimidazol-1-yl)-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)pyridin-2-amine,cid_paras is 145906064,Molecular_Weight is 366.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 366.16919058,Monoisotopic_Mass is 366.16919058,Topological_Polar_Surface_Area is 70.4,"Unit":"â«Â²",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 502.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 18,934,459 |
145,883,274 | Cc1nccnc1O[C@@H]1CCC[C@H]1N | cid is 145883274,compound_name is (1R,2R)-2-[(3-methylpyrazin-2-yl)oxy]cyclopentan-1-amine,cid_paras is 145883274,Molecular_Weight is 193.25,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 193.12151211,Monoisotopic_Mass is 193.12151211,Topological_Polar_Surface_Area is 61,"Unit":"â«Â²",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 188.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 18,912,948 |
159,178,474 | CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.C[C-](C)C.C[C@]1(F)[C@H](c2cnc3c(N)ncnn23)O[C@H](CO)[C@H]1O.[Cl-].[Mg+2] | cid is 159178474,compound_name is magnesium;(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;2-methylpropane;chloride,cid_paras is 159178474,Molecular_Weight is 1332.9,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 31,Rotatable_Bond_Count is 22,Exact_Mass is 1331.3994875,Monoisotopic_Mass is 1331.3994875,Topological_Polar_Surface_Area is 411,"Unit":"Ų",Heavy_Atom_Count is 90,Formal_Charge is 0,Complexity is 1770,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 10,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 6,Compound_Is_Canonicalized is Yes | 3,788,031 |
17,033,332 | Cc1cccc(C)c1NC(=O)Cn1c(-c2ccco2)nc2ccccc21 | cid is 17033332,compound_name is N-(2,6-dimethylphenyl)-2-[2-(furan-2-yl)benzimidazol-1-yl]acetamide,cid_paras is 17033332,Molecular_Weight is 345.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 345.147726857,Monoisotopic_Mass is 345.147726857,Topological_Polar_Surface_Area is 60.1,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 490,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 4,531,095 |
21,652,156 | CCC(Cl)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(Cl)CC | cid is 21652156,compound_name is 3,4-Bis(1-chloropropyl)phthalate,cid_paras is 21652156,Molecular_Weight is 317.2,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 316.0269143,Monoisotopic_Mass is 316.0269143,Topological_Polar_Surface_Area is 80.3,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is -2,Complexity is 350.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 10,342,556 |
53,552,351 | CCc1cc(NCCNS(=O)(=O)CC)n2ncnc2n1 | CID is 53552351,compound_name is N-[2-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]ethanesulfonamide,cid_paras is 53552351,Molecular_Weight is 298.37,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 298.12119501,Monoisotopic_Mass is 298.12119501,Topological_Polar_Surface_Area is 110,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 398.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 893,792 |
123,573,860 | CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(N)C(=O)O)cc2OC)cc1 | cid is 123573860,compound_name is 2-Amino-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid,cid_paras is 123573860,Molecular_Weight is 429.5,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 14,Exact_Mass is 429.21513771,Monoisotopic_Mass is 429.21513771,Topological_Polar_Surface_Area is 108,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 534,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 1,725,673 |
18,842,870 | C=CCN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)S/C1=N/c1cccc(C)n1 | cid is 18842870,compound_name is (2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(6-methylpyridin-2-yl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one,cid_paras is 18842870,Molecular_Weight is 476.0,XLogP3 is 6.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 475.1121258,Monoisotopic_Mass is 475.1121258,Topological_Polar_Surface_Area is 80.1,"Unit":"Ų",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 750.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 2.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes | 9,667,790 |
156,433,281 | CC/C=C(\C=C(/C)N)C(/C)=C\c1ccc(C)cc1 | cid is 156433281,compound_name is (2E,4E)-4-[(Z)-1-(4-methylphenyl)prop-1-en-2-yl]hepta-2,4-dien-2-amine,cid_paras is 156433281,Molecular_Weight is 241.37,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 4,Exact_Mass is 241.183049738,Monoisotopic_Mass is 241.183049738,Topological_Polar_Surface_Area is 26,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 339,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 3,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 12,943,403 |
24,725,444 | O=C(c1ccc(Cl)cc1Cl)c1ccccc1CN1CCSCC1 | cid is 24725444,compound_name is 2,4-Dichloro-2'-thiomorpholinomethyl benzophenone,cid_paras is 24725444,Molecular_Weight is 366.3,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 365.0407907,Monoisotopic_Mass is 365.0407907,Topological_Polar_Surface_Area is 45.6,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 403.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 10,730,760 |
9,450,069 | CCN(CC)[C@H](CN)c1cccc(OC)c1 | cid is 9450069,compound_name is (1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine,cid_paras is 9450069,Molecular_Weight is 222.33,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 222.173213330,Monoisotopic_Mass is 222.173213330,Topological_Polar_Surface_Area is 38.5,"Unit":"Ų",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 183,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 7,953,190 |
100,157,391 | Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 | cid is 100157391,compound_name is (2S)-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide,cid_paras is 100157391,Molecular_Weight is 557.6,XLogP3 is 7.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 12,Exact_Mass is 556.1718049,Monoisotopic_Mass is 556.1718049,Topological_Polar_Surface_Area is 74.7,"Unit":"Ų",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 695,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 11,797,427 |
11,834,498 | CN(C)c1ccc(C2C(C(=O)c3ccco3)C2c2ccc(Cl)cc2)cc1 | cid is 11834498,compound_name is {2-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]cyclopropyl}(2-furyl)methanone,cid_paras is 11834498,Molecular_Weight is 365.8,XLogP3 is 5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 365.1182566,Monoisotopic_Mass is 365.1182566,Topological_Polar_Surface_Area is 33.4,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 494,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 8,990,122 |
159,675,090 | C.CCOc1ccc(C2(O)CCC(C3CCC4(CC3)OCCO4)CC2)c(F)c1F.CCOc1cccc(F)c1F.O=C1CCC(C2CCC3(CC2)OCCO3)CC1 | cid is 159675090,compound_name is 4-(1,4-Dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one;4-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-ethoxy-2,3-difluorophenyl)cyclohexan-1-ol;1-ethoxy-2,3-difluorobenzene;methane,cid_paras is 159675090,Molecular_Weight is 809.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 7,Exact_Mass is 808.45373164,Monoisotopic_Mass is 808.45373164,Topological_Polar_Surface_Area is 92.7,"Unit":"Ų",Heavy_Atom_Count is 57,Formal_Charge is 0,Complexity is 899.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 4,Compound_Is_Canonicalized is Yes | 12,640,411 |
107,078,625 | Nc1ccc(Br)c(C(=O)OCc2nnc3n2CCCC3)c1 | cid is 107078625,compound_name is 5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 5-amino-2-bromobenzoate,cid_paras is 107078625,Molecular_Weight is 351.20,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 350.03784,Monoisotopic_Mass is 350.03784,Topological_Polar_Surface_Area is 83,"Unit":"â«Â²",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 384,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 14,103,793 |
159,088,029 | CC[N+]1(C2CCN(c3c(C)cccc3C(=O)OC)C2=O)CCCCC1 | cid is 159088029,compound_name is Methyl 2-[3-(1-ethylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate,cid_paras is 159088029,Molecular_Weight is 345.5,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 345.21781779,Monoisotopic_Mass is 345.21781779,Topological_Polar_Surface_Area is 46.6,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 1,Complexity is 501,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 3,711,974 |
7,825,548 | Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCOCC3)cc2)c(C)c1 | cid is 7825548,compound_name is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide,cid_paras is 7825548,Molecular_Weight is 361.4,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 361.17902698,Monoisotopic_Mass is 361.17902698,Topological_Polar_Surface_Area is 65.4,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 580,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 7,068,811 |
108,805,224 | Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)CC(C)(C)O3)s1 | cid is 108805224,compound_name is 2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-4-oxo-3H-chromene-6-carboxamide,cid_paras is 108805224,Molecular_Weight is 316.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 316.08816355,Monoisotopic_Mass is 316.08816355,Topological_Polar_Surface_Area is 96.5,"Unit":"â«Â²",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 468,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 19,490,147 |
123,635,500 | CC(C)CC(CNC(=O)c1ccc(F)cc1)C(C)C | cid is 123635500,compound_name is 4-fluoro-N-(4-methyl-2-propan-2-ylpentyl)benzamide,cid_paras is 123635500,Molecular_Weight is 265.37,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 6,Exact_Mass is 265.18419255,Monoisotopic_Mass is 265.18419255,Topological_Polar_Surface_Area is 29.1,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 270,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 1,784,935 |
159,115,200 | CC[C@H]1C[C@H]2C([C@@H]3CC[C@H]([C@H](C)CCC=O)[C@@]13C)[C@H](O[Si](CC)(CC)CC)C[C@@H]1C[C@H](CC)CC[C@@]12C.CC[Si](=O)CC.CC[Si](=O)CC | cid is 159115200,compound_name is (4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,12-diethyl-10,13-dimethyl-7-triethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal;diethyl(oxo)silane,cid_paras is 159115200,Molecular_Weight is 735.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 15,Exact_Mass is 734.55209070,Monoisotopic_Mass is 734.55209070,Topological_Polar_Surface_Area is 60.4,"Unit":"Ų",Heavy_Atom_Count is 49,Formal_Charge is 0,Complexity is 800,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 10,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes | 3,734,753 |
107,870,481 | CC(C)CCN(CCC(C)C)CC(=O)c1cccc(Br)c1 | cid is 107870481,compound_name is 2-[Bis(3-methylbutyl)amino]-1-(3-bromophenyl)ethanone,cid_paras is 107870481,Molecular_Weight is 354.3,XLogP3 is 5.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 9,Exact_Mass is 353.13543,Monoisotopic_Mass is 353.13543,Topological_Polar_Surface_Area is 20.3,"Unit":"â«Â²",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 292,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 14,315,532 |
21,718,829 | CCN(C(=O)C(CS)NC)C(C)C | cid is 21718829,compound_name is N-ethyl-2-(methylamino)-N-propan-2-yl-3-sulfanylpropanamide,cid_paras is 21718829,Molecular_Weight is 204.34,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 204.12963444,Monoisotopic_Mass is 204.12963444,Topological_Polar_Surface_Area is 33.3,"Unit":"Ų",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 162.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 10,149,167 |
114,776,585 | CC1(C)CN(C(=O)NC2CCC2)CC(CO)O1 | cid is 114776585,compound_name is N-cyclobutyl-6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carboxamide,cid_paras is 114776585,Molecular_Weight is 242.31,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 242.16304257,Monoisotopic_Mass is 242.16304257,Topological_Polar_Surface_Area is 61.8,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 290,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 20,608,160 |
17,231,929 | CC(C)COc1cccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)c1 | CID is 17231929,compound_name is N,N-dimethyl-3-[[3-(2-methylpropoxy)benzoyl]amino]benzamide,cid_paras is 17231929,Molecular_Weight is 340.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 340.17869263,Monoisotopic_Mass is 340.17869263,Topological_Polar_Surface_Area is 58.6,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 450.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 255,055 |
108,647,424 | O=C1C(=O)N(c2ccccc2)C(c2cccc(O)c2)/C1=C(/O)c1ccc2c(c1)OCCO2 | cid is 108647424,compound_name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione,cid_paras is 108647424,Molecular_Weight is 429.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 429.12123733,Monoisotopic_Mass is 429.12123733,Topological_Polar_Surface_Area is 96.3,"Unit":"â«Â²",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 760,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 19,333,631 |
26,777,105 | C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)c1cccc2ccccc12 | cid is 26777105,compound_name is N-[(1S)-1-naphthalen-1-ylethyl]-4-sulfamoylbenzamide,cid_paras is 26777105,Molecular_Weight is 354.4,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 354.10381361,Monoisotopic_Mass is 354.10381361,Topological_Polar_Surface_Area is 97.6,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 564.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 10,862,883 |
17,093,968 | CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(-c2ccccc2)cc1Br | cid is 17093968,compound_name is Decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate,cid_paras is 17093968,Molecular_Weight is 587.5,XLogP3 is 7.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 16,Exact_Mass is 586.20423,Monoisotopic_Mass is 586.20423,Topological_Polar_Surface_Area is 84.9,"Unit":"Ų",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 729,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 4,579,527 |
115,152,934 | Cc1cc2c(cc1CN(C)C(=O)CCN)OCCO2 | cid is 115152934,compound_name is 3-amino-N-methyl-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide,cid_paras is 115152934,Molecular_Weight is 264.32,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 264.14739250,Monoisotopic_Mass is 264.14739250,Topological_Polar_Surface_Area is 64.8,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 311,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 20,971,529 |
123,396,705 | COC(=O)C1=CC=CC(C)CC1=S | cid is 123396705,compound_name is Methyl 5-methyl-7-sulfanylidenecyclohepta-1,3-diene-1-carboxylate,cid_paras is 123396705,Molecular_Weight is 196.27,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 196.05580079,Monoisotopic_Mass is 196.05580079,Topological_Polar_Surface_Area is 58.4,"Unit":"Ų",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 289,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 1,555,389 |
6,868,838 | Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c1-c1ccc([N+](=O)[O-])cc1 | cid is 6868838,compound_name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N'-[(E)-(2-nitrophenyl)methylidene]-1H-1,2,3-triazole-4-carbohydrazide,cid_paras is 6868838,Molecular_Weight is 464.4,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 5,Exact_Mass is 464.09412814,Monoisotopic_Mass is 464.09412814,Topological_Polar_Surface_Area is 229,"Unit":"Ų",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 782,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 6,803,203 |
17,367,015 | COc1ccc(OC)c(CN2CCN(Cc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O | cid is 17367015,compound_name is 1-[(4-Bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid,cid_paras is 17367015,Molecular_Weight is 495.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 494.10525,Monoisotopic_Mass is 494.10525,Topological_Polar_Surface_Area is 99.5,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 453,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes | 4,775,743 |
109,024,907 | O=C(CCNCCc1ccccc1F)Nc1cccc2cccnc12 | cid is 109024907,compound_name is 3-[2-(2-fluorophenyl)ethylamino]-N-quinolin-8-ylpropanamide,cid_paras is 109024907,Molecular_Weight is 337.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 337.15904043,Monoisotopic_Mass is 337.15904043,Topological_Polar_Surface_Area is 54,"Unit":"â«Â²",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 420,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 19,706,202 |
24,555,837 | CC(C)N(Cc1nnc(-c2ccccc2)o1)S(=O)(=O)c1ccc(F)cc1F | cid is 24555837,compound_name is 2,4-difluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylbenzenesulfonamide,cid_paras is 24555837,Molecular_Weight is 393.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 393.09586891,Monoisotopic_Mass is 393.09586891,Topological_Polar_Surface_Area is 84.7,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 581.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 10,589,243 |
12,435,494 | CCOC(OCC)C(=O)N(Cc1ccccc1)Cc1ccccc1 | cid is 12435494,compound_name is N,N-dibenzyl-2,2-diethoxyacetamide,cid_paras is 12435494,Molecular_Weight is 327.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 9,Exact_Mass is 327.18344366,Monoisotopic_Mass is 327.18344366,Topological_Polar_Surface_Area is 38.8,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 323,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 9,301,736 |
12,464,605 | CCC(O)(CC1(c2ccccc2)SCCS1)c1ccccc1 | cid is 12464605,compound_name is I+/--Ethyl-I+/-,2-diphenyl-1,3-dithiolane-2-ethanol,cid_paras is 12464605,Molecular_Weight is 330.5,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 330.11120767,Monoisotopic_Mass is 330.11120767,Topological_Polar_Surface_Area is 70.8,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 341,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 9,311,639 |
17,047,404 | Cc1ccc(Cl)cc1NC(=O)CCSc1nnc(-c2cccnc2)n1-c1ccccc1 | cid is 17047404,compound_name is N-(5-chloro-2-methylphenyl)-3-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide,cid_paras is 17047404,Molecular_Weight is 450.0,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 449.1077091,Monoisotopic_Mass is 449.1077091,Topological_Polar_Surface_Area is 98,"Unit":"Ų",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 578,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 4,539,451 |
91,211,184 | CCOC(O)c1ccccc1N1CCOCC1 | cid is 91211184,compound_name is Ethoxy-(2-morpholin-4-ylphenyl)methanol,cid_paras is 91211184,Molecular_Weight is 237.29,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 237.13649347,Monoisotopic_Mass is 237.13649347,Topological_Polar_Surface_Area is 41.9,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 219,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 11,388,353 |
140,643,693 | O=S(=O)(Oc1cc2c(cn1)=C1C=CC3(C=C1C=CC=2)OCCO3)C(F)(F)F | cid is 140643693,compound_name is Spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,11,14-heptaene]-5'-yl trifluoromethanesulfonate,cid_paras is 140643693,Molecular_Weight is 399.3,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 2,Exact_Mass is 399.03882814,Monoisotopic_Mass is 399.03882814,Topological_Polar_Surface_Area is 82.6,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0.0,Complexity is 998.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes | 12,337,052 |
4,695,410 | C=C(NNC(=O)CSc1ncccn1)c1ccc(NC(C)=O)cc1 | cid is 4695410,compound_name is N-[4-[1-[2-(2-pyrimidin-2-ylsulfanylacetyl)hydrazinyl]ethenyl]phenyl]acetamide,cid_paras is 4695410,Molecular_Weight is 343.4,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 343.11029598,Monoisotopic_Mass is 343.11029598,Topological_Polar_Surface_Area is 121,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 446,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 6,225,626 |
155,309,258 | C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N(C)CC4(F)COC4)cc3)c3c(N)ncnc3n2C)c(F)c1 | cid is 155309258,compound_name is US11780845, Example 467,cid_paras is 155309258,Molecular_Weight is 546.6,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 546.21909510,Monoisotopic_Mass is 546.21909510,Topological_Polar_Surface_Area is 115,"Unit":"â«Â²",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 958,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 17,657,462 |
6,679,210 | Nc1ccccc1NC(=O)CCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC5(CC4)C(=O)NCN5c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1 | cid is 6679210,compound_name is N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide,cid_paras is 6679210,Molecular_Weight is 851.0,XLogP3 is 5.9,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 16,Exact_Mass is 850.44178359,Monoisotopic_Mass is 850.44178359,Topological_Polar_Surface_Area is 159,"Unit":"Ų",Heavy_Atom_Count is 63,Formal_Charge is 0,Complexity is 1440,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 6,730,931 |
114,660,105 | CCCNC(c1ccc(F)c(Br)c1)c1c(Cl)cnn1C | cid is 114660105,compound_name is N-[(3-bromo-4-fluorophenyl)-(4-chloro-2-methylpyrazol-3-yl)methyl]propan-1-amine,cid_paras is 114660105,Molecular_Weight is 360.65,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 359.02002,Monoisotopic_Mass is 359.02002,Topological_Polar_Surface_Area is 29.8,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 310,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 5,667,462 |
147,887,761 | CCc1c(-c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3c2)cccc1-c1ccccc1C | cid is 147887761,compound_name is 9-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[2-ethyl-3-(2-methylphenyl)phenyl]-6-phenylcarbazole,cid_paras is 147887761,Molecular_Weight is 744.9,XLogP3 is 14.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 8,Exact_Mass is 744.32529729,Monoisotopic_Mass is 744.32529729,Topological_Polar_Surface_Area is 43.6,"Unit":"â«Â²",Heavy_Atom_Count is 58,Formal_Charge is 0,Complexity is 1230.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 16,714,359 |
123,965,359 | COC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.COC(=O)[C@H](CO)NC(=O)OC(C)(C)C.COC(C)(C)C | cid is 123965359,compound_name is 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate;2-methoxy-2-methylpropane;methyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate,cid_paras is 123965359,Molecular_Weight is 566.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 11,Exact_Mass is 566.34146042,Monoisotopic_Mass is 566.34146042,Topological_Polar_Surface_Area is 159,"Unit":"Ų",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 612,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 3,Compound_Is_Canonicalized is Yes | 2,101,937 |
156,537,815 | CCCCCCCc1noc(CCl)n1 | cid is 156537815,compound_name is 5-(Chloromethyl)-3-heptyl-1,2,4-oxadiazole,cid_paras is 156537815,Molecular_Weight is 216.71,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 7,Exact_Mass is 216.1029409,Monoisotopic_Mass is 216.1029409,Topological_Polar_Surface_Area is 38.9,"Unit":"Ų",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 146,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 13,027,498 |
113,814,847 | Cc1ccc(C)c(-c2n[nH]c(C3CC3)n2)c1C(=O)O | cid is 113814847,compound_name is 2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid,cid_paras is 113814847,Molecular_Weight is 257.29,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 257.116426730,Monoisotopic_Mass is 257.116426730,Topological_Polar_Surface_Area is 78.9,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 359,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 4,926,378 |
106,529,491 | COc1cc(C#N)ccc1Oc1cc(F)cc(C=O)c1 | cid is 106529491,compound_name is 4-(3-Fluoro-5-formylphenoxy)-3-methoxybenzonitrile,cid_paras is 106529491,Molecular_Weight is 271.24,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 271.06447134,Monoisotopic_Mass is 271.06447134,Topological_Polar_Surface_Area is 59.3,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 381,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 13,722,763 |
123,323,566 | CC/C=C(\CC)NC(=NCC(=O)OC)c1ccc(F)c(C)c1 | cid is 123323566,compound_name is methyl 2-[[(4-fluoro-3-methylphenyl)-[[(E)-hex-3-en-3-yl]amino]methylidene]amino]acetate,cid_paras is 123323566,Molecular_Weight is 306.37,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 306.17435614,Monoisotopic_Mass is 306.17435614,Topological_Polar_Surface_Area is 50.7,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 421,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 1,485,176 |
154,400,278 | O=C([O-])C(=O)COc1ccccc1 | cid is 154400278,compound_name is 2-Oxo-3-phenoxypropanoate,cid_paras is 154400278,Molecular_Weight is 179.15,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 179.03443370,Monoisotopic_Mass is 179.03443370,Topological_Polar_Surface_Area is 66.4,"Unit":"â«Â²",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 188,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 17,577,507 |
124,221,859 | COc1cc(-c2cccc(OC(F)F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc21 | cid is 124221859,compound_name is 1-[4-[3-(difluoromethoxy)phenyl]-5-fluoro-2-methoxyphenyl]-N-(5-fluoropyrimidin-2-yl)-2-oxoquinoline-6-sulfonamide,cid_paras is 124221859,Molecular_Weight is 586.5,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 8,Exact_Mass is 586.09340351,Monoisotopic_Mass is 586.09340351,Topological_Polar_Surface_Area is 119,"Unit":"Ų",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 1040,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 2,350,280 |
8,031,858 | O=C(Nc1cccnc1)C1=NN(c2ccccc2)C(=O)CC1 | cid is 8031858,compound_name is 6-oxo-1-phenyl-N-(pyridin-3-yl)-1,4,5,6-tetrahydropyridazine-3-carboxamide,cid_paras is 8031858,Molecular_Weight is 294.31,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 294.11167570,Monoisotopic_Mass is 294.11167570,Topological_Polar_Surface_Area is 74.7,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 457,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes | 7,267,648 |
143,430,415 | C=C=C(O/C(C)=C(\C)CCN(Cc1cc(C)c(OC(C)(C)C(=O)OCC)c(C)c1)Cc1ncco1)c1ccccc1 | Complexity is 906.0,Compound_Is_Canonicalized is No,Covalently_Bonded_Unit_Count is 1,Defined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Exact_Mass is 558.30937244,Formal_Charge is 0,Heavy_Atom_Count is 41,Hydrogen_Bond_Acceptor_Count is 7,Hydrogen_Bond_Donor_Count is 0,Isotope_Atom_Count is 0,Molecular_Weight is 558.7,Monoisotopic_Mass is 558.30937244,Rotatable_Bond_Count is 15,Topological_Polar_Surface_Area is 74,"Unit":"Ų",Undefined_Atom_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,XLogP3 is 6.7,cid is 143430415,cid_paras is 143430415,compound_name is CID 143430415 | 2,824,803 |