Unnamed: 0
int64 0
66.4k
| Drug1_ID
stringlengths 3
7
| Drug1_SMILES
stringlengths 1
1.49k
| Drug2_ID
stringlengths 3
7
| Drug2_SMILES
stringlengths 1
1.49k
| label
float64 0
1
|
|---|---|---|---|---|---|
100 | 8044.0 | C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C | 5580.0 | O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 | 0 |
101 | DB00765 | C[C@](N)(Cc1ccc(O)cc1)C(=O)O | DB01621 | CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 | 1 |
102 | DB00648 | Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 | DB01621 | CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 | 1 |
103 | DB00502 | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | DB01149 | CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 | 1 |
104 | 1085.0 | Cc1cc(/C=C/c2ccccc2)cc(C)c1O | 7915.0 | C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 0 |
105 | 7589.0 | CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O | 8891.0 | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1[O-] | 0 |
106 | 6022.0 | Oc1ccc(-n2nc3ccc(O)cc3c2Cl)cc1 | 2206.0 | CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1 | 0 |
107 | DB00852 | CN[C@@H](C)[C@@H](O)c1ccccc1 | DB00871 | CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | 1 |
108 | DB00661 | COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | DB01184 | O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 | 1 |
109 | 8019.0 | C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 | 5444.0 | O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 | 0 |
110 | DB01030 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | DB08820 | CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O | 1 |
111 | 8666.0 | O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 | 6289.0 | OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O | 0 |
112 | 5308.0 | N[C@]1(C(=O)O)C[C@@H]([18F])C1 | 2090.0 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | 0 |
113 | DB01111 | CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC(C(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)[O-])NC1=O)C(C)O | DB06696 | NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O | 1 |
114 | DB01215 | Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 | DB01264 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 1 |
115 | 8053.0 | C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(c(Cl)c4)O[C@@H]4c5ccc3cc5C3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c2N=C1O | 8089.0 | CC(C)[C@@H](c1ccc(Br)cc1)c1c(O)c2ccccc2oc1=O | 0 |
116 | 4657.0 | NC(=O)O | 6186.0 | OCCOc1ccccc1-c1ccc(F)c(F)c1F | 0 |
117 | DB00470 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 | DB01232 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 1 |
118 | DB00196 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | DB00475 | CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 | 1 |
119 | 5307.0 | N[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F | 4920.0 | NC1=NCC(c2ccccc2)O1 | 0 |
120 | DB00668 | CNC[C@H](O)c1ccc(O)c(O)c1 | DB00945 | CC(=O)Oc1ccccc1C(=O)O | 1 |
121 | DB00648 | Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 | DB06228 | O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 | 1 |
122 | DB00557 | OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | DB00794 | CCC1(c2ccccc2)C(=O)NCNC1=O | 1 |
123 | DB01045 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | DB01320 | O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O | 1 |
124 | 8023.0 | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 5892.0 | OC(O)(C(F)(F)F)C(F)(F)F | 0 |
125 | DB00952 | CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 | DB06288 | CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC | 1 |
126 | DB00182 | CC(N)Cc1ccccc1 | DB00388 | CNC[C@H](O)c1cccc(O)c1 | 1 |
127 | DB01210 | CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O | DB09063 | Cc1cc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1 | 1 |
128 | 3368.0 | COc1cc(/C=C/C(=O)O)cc(OC)c1O | 4800.0 | Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)n1 | 0 |
129 | 2337.0 | CCSC(=N)N | 5368.0 | O=C(Nc1cc(C2CC2)n[nH]1)c1ccccc1 | 0 |
130 | DB00440 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | DB00691 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O | 1 |
131 | DB01151 | CNCCCN1c2ccccc2CCc2ccccc21 | DB04842 | O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 | 1 |
132 | 4163.0 | Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1.Cl.Cl | 5906.0 | Oc1c(Br)c(Br)c(Br)c(Br)c1Br | 0 |
133 | DB04348 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | DB06210 | CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O | 1 |
134 | 1351.0 | Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1 | 739.0 | CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1 | 0 |
135 | 17.0 | C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 | 6332.0 | O=C(NO)c1ccccc1 | 0 |
136 | DB00712 | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | DB04272 | O=C(O)CC(O)(CC(=O)O)C(=O)O | 1 |
137 | 2081.0 | CCN1C(=O)NC(c2ccccc2)C1=O | 4943.0 | NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | 0 |
138 | DB00706 | CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 | DB01254 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | 1 |
139 | DB00393 | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | DB00705 | CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 | 1 |
140 | 2565.0 | CN(C)CCCCSC(=N)N | 9222.0 | CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32 | 0 |
141 | DB00374 | CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O | DB06789 | CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 |
142 | 4333.0 | O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F | 8905.0 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0 |
143 | DB00950 | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | DB01173 | Cc1ccccc1C(OCCN(C)C)c1ccccc1 | 1 |
144 | DB00181 | NCC(CC(=O)O)c1ccc(Cl)cc1 | DB00366 | CN(C)CCOC(C)(c1ccccc1)c1ccccn1 | 1 |
145 | DB00177 | CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C | DB00697 | Clc1ccc2nsnc2c1NC1=NCCN1 | 1 |
146 | DB00289 | CNCC[C@@H](Oc1ccccc1C)c1ccccc1 | DB00752 | NC1CC1c1ccccc1 | 1 |
147 | 925.0 | Cc1ncsc1CCO | 9386.0 | CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@@H](O)[C@@H]1O | 0 |
148 | DB00248 | C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | DB06711 | c1ccc2c(CC3=NCCN3)cccc2c1 | 1 |
149 | DB01061 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O | DB01172 | NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 1 |
150 | DB00653 | O=S(=O)([O-])[O-].[Mg+2] | DB01045 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | 1 |
151 | 266.0 | CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 | 8068.0 | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 | 0 |
152 | 4546.0 | NC(=O)c1cc(C(=O)O)cc(-c2ccc(-c3ccccc3)cc2)c1 | 1047.0 | Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1 | 0 |
153 | DB00332 | CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 | DB01409 | C[N+]1(C)[C@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21 | 1 |
154 | 2512.0 | Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1 | 2838.0 | CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21 | 0 |
155 | DB00584 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | DB09026 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | 1 |
156 | 2150.0 | CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 7452.0 | N=C(N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(C(=N)N)cc3)C2=O)cc1 | 0 |
157 | DB00983 | COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1 | DB06701 | COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1 | 1 |
158 | 6978.0 | CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21 | 3228.0 | COc1cc2c[nH+]c3c(c2cc1OC)Cc1cc2c(cc1-3)OCO2 | 0 |
159 | 2051.0 | CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 | 1098.0 | C=Cc1c(C)c2n3c1C=C1C(C)=C(CCC(=O)O)C4=[N+]1[Fe]31n3c(c(C)c(C=C)c3O2)C=c2c(C)cc(n21)=C4 | 0 |
160 | DB00250 | Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 | DB02703 | CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O | 1 |
161 | 4260.0 | Clc1cccc(Cl)c1NC1=NCCN1 | 733.0 | CC(C=C(c1cccs1)c1cccs1)N(C)C | 0 |
162 | 1064.0 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 | 4281.0 | O=NN(CCCl)C(=O)NCCCl | 0 |
163 | 3197.0 | COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 | 3260.0 | COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12 | 0 |
164 | 932.0 | Cc1cc(N)c(C[n+]2csc(CCO[P@@](=O)(O)O[P@@](=O)([O-])O)c2C)cn1 | 3670.0 | CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@]2(C)O)[C@@H]1N | 0 |
165 | 7353.0 | CO[C@H](C(=O)CO)[C@H](O)[C@H](O)CO | 8817.0 | N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | 0 |
166 | 6009.0 | O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | 2753.0 | Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O | 0 |
167 | DB01037 | C#CCN(C)[C@H](C)Cc1ccccc1 | DB06204 | CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C | 1 |
168 | DB00293 | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1 | DB11256 | CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 1 |
169 | DB00300 | CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C | DB00712 | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | 1 |
170 | 503.0 | CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 | 3109.0 | COC(=O)C[C@@]1(CN)C[C@@H]2CC[C@@H]2C1 | 0 |
171 | DB00307 | C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C | DB01198 | CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 | 1 |
172 | 7225.0 | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1 | 4318.0 | FC(F)(F)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | 0 |
173 | DB01254 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | DB09401 | O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 | 1 |
174 | 9559.0 | O=C([O-])C1=[NH+]CCC1 | 9183.0 | O=C(NCc1ccc(-c2ccccc2)cc1)[C@@H]1O[C@H]2CN(C(=O)NO)C[C@@H]1O2 | 0 |
175 | 4606.0 | N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O | 1561.0 | CCCc1c(OCc2ccc([C@H](O)c3cccc(C(=O)O)c3)cc2)ccc(C(C)=O)c1O | 0 |
176 | 5981.0 | Oc1cccc(O)c1 | 8570.0 | CN=C(O)NC(=N)NCCC[C@@H]1N=C(O)[C@@H](C)N=C(O)C[C@@H](C(=O)O)N=C(O)C[C@@H](C(=O)O)N=C(O)[C@H](Cc2ccccc2)N(C)C1=O | 0 |
177 | DB00482 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | DB00684 | NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O | 1 |
178 | 1637.0 | CCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCCCCC)CC[C@@H]12 | 4369.0 | O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl | 0 |
179 | 6365.0 | O=CCP(=O)(O)O | 5658.0 | O=C(O)c1cccnc1C(=O)O | 0 |
180 | 5099.0 | NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1 | 5027.0 | NCCN1CCOCC1 | 0 |
181 | 9532.0 | O=C([O-])[O-].[Na+].[Na+] | 6606.0 | O=P(O)(O)C(O)P(=O)(O)O.[99Tc] | 0 |
182 | DB01097 | Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | DB01418 | CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O | 1 |
183 | 194.0 | CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)n1 | 3984.0 | C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C | 0 |
184 | 9163.0 | CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1c[nH]c3ncccc13)C2 | 8149.0 | C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCO | 0 |
185 | 375.0 | CC(C)(c1ccccc1)c1ccc(O)cc1 | 5825.0 | O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1 | 0 |
186 | DB01075 | CN(C)CCOC(c1ccccc1)c1ccccc1 | DB09076 | OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 | 1 |
187 | 1061.0 | Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21 | 6931.0 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O | 0 |
188 | DB00996 | NCC1(CC(=O)O)CCCCC1 | DB06723 | [Al+3].[OH-].[OH-].[OH-] | 1 |
189 | 5499.0 | O=[Si]=O | 9599.0 | O=C(NCCO[N+](=O)[O-])c1cccnc1 | 0 |
190 | 1940.0 | CCCNC(C)C(=O)Nc1ccccc1C | 9008.0 | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(CCOCc3cc(F)cc(F)c3)[C@@H](O)CC[C@@H]12 | 0 |
191 | 6903.0 | CC(C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)P(=O)(O)O | 1171.0 | Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1 | 0 |
192 | DB00273 | CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 | DB00985 | C[NH+](C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[n-]c(Cl)nc2n(C)c1=O | 1 |
193 | DB06290 | COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(O)=NS(=O)(=O)C5CC5)N=C(O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C | DB06695 | CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 | 1 |
194 | DB00193 | COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1 | DB00220 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 1 |
195 | 80.0 | c1cc(-c2nc3c4c(ncc3[nH]2)CCOC4)no1 | 2158.0 | CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O | 0 |
196 | 7225.0 | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1 | 3006.0 | CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 | 0 |
197 | 1.0 | BrC(Br)Br | 6813.0 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O | 0 |
198 | DB00159 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O | DB00635 | C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 1 |
199 | DB00542 | CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O | DB00780 | NNCCc1ccccc1 | 1 |
Subsets and Splits