index
int64 1
134k
| A
float64 0
620k
| B
float64 0.34
438
| C
float64 0.33
283
| mu
float64 0
29.6
| alpha
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zpve
float64 0.02
0.27
| U0
float64 -714.57
-40.48
| U
float64 -714.56
-40.48
| H
float64 -714.56
-40.48
| G
float64 -714.6
-40.5
| Cv
float64 6
47
| smiles
stringlengths 1
28
| canonsmiles
stringlengths 1
34
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 1
21
| scaffold
stringlengths 0
31
| rdkit_WT
float64 16
152
| rdkit_MR
float64 3.61
43.7
| rdkit_LogP
float64 -4.91
3.76
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
96,089 | 2.75232 | 1.30676 | 1.02034 | 1.0701 | 86.06 | -0.2373 | 0.0858 | 0.3231 | 1,269.0167 | 0.207084 | -388.298783 | -388.290125 | -388.289181 | -388.331584 | 34.816 | CC1CC2(CC2)CCO1 | CC1CC2(CCO1)CC2 | false | CC1CCCC2(CC2)C1 | C1CC2(CCO1)CC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
95,250 | 2.6121 | 1.52035 | 1.21149 | 2.1136 | 77.75 | -0.2453 | 0.0758 | 0.3211 | 1,105.3692 | 0.184791 | -424.215327 | -424.207329 | -424.206385 | -424.247457 | 32.586 | OC1CCC2CC2OC1 | OC1CCC2CC2OC1 | true | CC1CCC2CC2CC1 | C1CCC2CC2OC1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
14,166 | 3.19232 | 2.1972 | 1.83673 | 1.3697 | 73.92 | -0.2523 | 0.0731 | 0.3254 | 836.3958 | 0.17853 | -349.000665 | -348.993286 | -348.992342 | -349.031457 | 30.4 | CC1(O)C2CC1CC2 | CC1(O)C2CCC1C2 | false | CC1(C)C2CCC1C2 | C1CC2CC1C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
111,408 | 2.50566 | 1.12827 | 0.89985 | 0.1999 | 92.44 | -0.2477 | 0.0871 | 0.3348 | 1,456.0648 | 0.228942 | -352.336775 | -352.326817 | -352.325873 | -352.371814 | 37.886 | CCC1C2CC2C1CC | CCC1C(CC)C2CC12 | false | CCC1C(CC)C2CC12 | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
90,703 | 3.06399 | 1.40822 | 1.18076 | 1.06 | 79.75 | -0.2133 | 0.0205 | 0.2338 | 1,114.7438 | 0.171849 | -403.125567 | -403.117289 | -403.116345 | -403.15816 | 32.458 | CC1C=CC2C(O)CN12 | CC1C=CC2C(O)CN12 | true | CC1CC2C(C)CCC12 | C1=CC2CCN2C1 | 125.171 | 35.1028 | -0.0102 | 2 | 1 |
133,844 | 3.05945 | 2.09152 | 1.91351 | 3.7203 | 75.49 | -0.1857 | 0.0267 | 0.2125 | 806.2521 | 0.135702 | -384.556879 | -384.549986 | -384.549041 | -384.58755 | 28.632 | OC12C3C1C1=CC3CC21 | OC12C3CC4C=C3C1C42 | false | CC12C3CC4CC3C1C42 | C1=C2C3CC1C1C2C31 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
68,592 | 1.97831 | 1.79481 | 1.50824 | 0.0857 | 91.69 | -0.2685 | 0.0787 | 0.3472 | 1,108.335 | 0.229817 | -352.360549 | -352.351359 | -352.350415 | -352.393301 | 37.654 | CC12CC(CC1)C2(C)C | CC12CCC(C1)C2(C)C | false | CC12CCC(C1)C2(C)C | C1CC2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
98,098 | 3.76923 | 1.05392 | 0.84808 | 0.936 | 73.28 | -0.2384 | -0.0406 | 0.1978 | 1,348.1442 | 0.135359 | -455.172207 | -455.162759 | -455.161815 | -455.207452 | 32.453 | CNC(=O)C(=O)N1CC1 | CNC(=O)C(=O)N1CC1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 128.131 | 30.6467 | -1.4254 | 2 | 1 |
113,919 | 3.41535 | 0.71164 | 0.67065 | 2.2567 | 86.32 | -0.2455 | 0.0693 | 0.3148 | 1,807.5794 | 0.216502 | -405.526181 | -405.515379 | -405.514435 | -405.563042 | 39.493 | CC(C)CC1NC1CO | CC(C)CC1NC1CO | true | CCC1CC1CC(C)C | C1CN1 | 129.203 | 37.2525 | 0.3652 | 2 | 2 |
71,889 | 2.77683 | 1.69632 | 1.29971 | 2.4682 | 74.52 | -0.2438 | 0.0765 | 0.3203 | 1,008.9352 | 0.158656 | -422.985251 | -422.977255 | -422.976311 | -423.017083 | 32.455 | OC12CC3CC(O)(C1)C23 | OC12CC3CC(O)(C1)C32 | false | CC12CC3CC(C)(C1)C32 | C1C2CC3CC1C23 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
18,298 | 2.87417 | 2.02503 | 1.75482 | 1.2835 | 73.45 | -0.2437 | 0.0663 | 0.3099 | 877.557 | 0.179971 | -349.00452 | -348.997125 | -348.996181 | -349.035737 | 29.588 | OC1C2CCCCC12 | OC1C2CCCCC12 | true | CC1C2CCCCC12 | C1CCC2CC2C1 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
44,021 | 4.78443 | 1.61128 | 1.40933 | 2.7328 | 64.68 | -0.258 | -0.0157 | 0.2424 | 868.9832 | 0.102311 | -436.585304 | -436.579552 | -436.578608 | -436.615274 | 23.839 | O=C1OC23CN4C2C1C34 | O=C1OC23CN4C2C1C43 | false | CC1CC23CC4C2C1C43 | O=C1OC23CN4C2C1C43 | 123.111 | 26.595 | -1.0218 | 3 | 0 |
73,163 | 2.40468 | 1.38944 | 1.26473 | 0.7431 | 88.3 | -0.25 | 0.0474 | 0.2974 | 1,150.6701 | 0.18174 | -349.904217 | -349.895328 | -349.894384 | -349.937514 | 34.939 | CC12CCC1CC2C#C | C#CC1CC2CCC12C | false | CCC1CC2CCC12C | C1CC2CCC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
62,455 | 3.50635 | 1.17409 | 1.1592 | 3.4624 | 80.28 | -0.2647 | 0.0313 | 0.296 | 1,147.8706 | 0.161936 | -382.084451 | -382.076149 | -382.075205 | -382.117052 | 32.08 | NC1(C#N)C2CCCC12 | N#CC1(N)C2CCCC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2C1 | 122.171 | 33.3624 | 0.63738 | 2 | 1 |
81,975 | 2.6422 | 1.65678 | 1.30949 | 1.4817 | 62.3 | -0.2614 | 0.0583 | 0.3197 | 983.244 | 0.1369 | -496.080277 | -496.072614 | -496.07167 | -496.112012 | 30.639 | OC1C2OC2C(O)C1O | OC1C(O)C2OC2C1O | false | CC1C(C)C2CC2C1C | C1CC2OC2C1 | 132.115 | 26.6814 | -2.1499 | 4 | 3 |
114,598 | 3.12375 | 1.08697 | 0.92783 | 3.8635 | 77.41 | -0.2557 | -0.0411 | 0.2146 | 1,317.5037 | 0.157071 | -422.999283 | -422.990261 | -422.989316 | -423.033392 | 32.954 | CCC1CC2OC12C=O | CCC1CC2OC12C=O | true | CCC1CC2CC12CC | C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
94,420 | 2.54919 | 1.37665 | 1.25945 | 2.6163 | 73.2 | -0.2571 | 0.0247 | 0.2818 | 1,093.3371 | 0.147721 | -439.068105 | -439.059615 | -439.058671 | -439.101443 | 31.642 | OC1CCC11COC1=N | N=C1OCC12CCC2O | false | CC1CCC12CCC2C | N=C1OCC12CCC2 | 127.143 | 31.3525 | 0.13497 | 3 | 2 |
55,684 | 3.0789 | 1.06309 | 0.96023 | 3.4328 | 71.52 | -0.2473 | -0.0338 | 0.2135 | 1,298.0715 | 0.15665 | -460.16268 | -460.153247 | -460.152303 | -460.197825 | 34.148 | CC(=O)CC1(O)COC1 | CC(=O)CC1(O)COC1 | true | CC(C)CC1(C)CCC1 | C1COC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
42,437 | 3.36426 | 0.81279 | 0.68998 | 4.1802 | 70.21 | -0.2715 | -0.0469 | 0.2246 | 1,552.5195 | 0.122264 | -437.892054 | -437.882927 | -437.881983 | -437.927567 | 31.34 | O=C(CCC#N)C1CO1 | N#CCCC(=O)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
97,775 | 4.28823 | 0.6445 | 0.61169 | 1.3817 | 95.07 | -0.2278 | 0.0465 | 0.2743 | 1,961.2853 | 0.191897 | -367.176898 | -367.166049 | -367.165105 | -367.213906 | 38.999 | CCC#CC1NC1(C)C | CCC#CC1NC1(C)C | true | CCCCC1CC1(C)C | C1CN1 | 123.199 | 39.0697 | 1.1502 | 1 | 1 |
129,254 | 3.36052 | 1.80963 | 1.18504 | 4.5309 | 71.17 | -0.2586 | -0.0222 | 0.2364 | 955.2363 | 0.104767 | -432.896034 | -432.889654 | -432.88871 | -432.926943 | 24.581 | N=C1OCC2=CC=NN12 | N=C1OCc2ccnn21 | false | CC1CCC2CCCC12 | N=C1OCc2ccnn21 | 123.115 | 30.1407 | 0.19617 | 4 | 1 |
14,661 | 20.06296 | 0.53268 | 0.52059 | 4.6644 | 83.99 | -0.263 | -0.0836 | 0.1795 | 1,951.1433 | 0.080988 | -381.282296 | -381.273432 | -381.272488 | -381.31723 | 28.333 | OCC#CC#CC=O | O=CC#CC#CCO | false | CCCCCCCC | 108.096 | 28.7018 | -0.8156 | 2 | 1 |
|
73,564 | 2.30086 | 1.89 | 1.44935 | 1.7048 | 80.38 | -0.2478 | 0.0861 | 0.3339 | 1,015.578 | 0.183904 | -387.069898 | -387.062161 | -387.061217 | -387.101591 | 31.744 | CC12CCCC1C1OC21 | CC12CCCC1C1OC12 | false | CC12CCCC1C1CC12 | C1CC2C(C1)C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
63,036 | 3.26622 | 1.23166 | 1.16275 | 2.5451 | 79.59 | -0.2345 | 0.0734 | 0.3078 | 1,155.5567 | 0.170132 | -403.084175 | -403.075552 | -403.074608 | -403.116801 | 34.263 | CC1(O)C2CC3(CN3)C12 | CC1(O)C2CC3(CN3)C21 | false | CC1(C)C2CC3(CC3)C21 | C1C2CC3(CN3)C12 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
53,191 | 2.97545 | 1.10007 | 1.01924 | 1.8459 | 87.77 | -0.2154 | 0.0406 | 0.2561 | 1,302.8671 | 0.171783 | -365.976087 | -365.967041 | -365.966097 | -366.012457 | 32.843 | CC#CC1C2CCCN12 | CC#CC1C2CCCN12 | true | CCCC1C2CCCC12 | C1CC2CN2C1 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
24,309 | 3.0936 | 2.33637 | 1.53361 | 3.814 | 69.49 | -0.2068 | -0.035 | 0.1718 | 822.1685 | 0.115806 | -416.733579 | -416.727541 | -416.726597 | -416.763862 | 24.256 | C1C2COC3=C2N1C=N3 | c1nc2c3n1CC3CO2 | false | C1CC2CC3CCC1C23 | c1nc2c3n1CC3CO2 | 122.127 | 30.463 | 0.3727 | 3 | 0 |
117,363 | 2.82779 | 0.87815 | 0.72371 | 3.6653 | 83.88 | -0.2332 | 0.039 | 0.2722 | 1,644.537 | 0.193677 | -404.37597 | -404.365676 | -404.364732 | -404.413055 | 36.949 | CCNC(=O)CC1CC1 | CCNC(=O)CC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
1,265 | 8.07402 | 1.09087 | 0.97319 | 5.3628 | 56.69 | -0.263 | -0.0392 | 0.2238 | 1,111.0895 | 0.089488 | -360.501473 | -360.493727 | -360.492782 | -360.534734 | 25.671 | [NH3+]CC#CC([O-])=O | [NH3+]CC#CC(=O)[O-] | false | CCCCC(C)C | 99.089 | 20.5381 | -3.0184 | 2 | 1 |
|
57,288 | 3.50833 | 0.69255 | 0.68853 | 1.8408 | 93.91 | -0.228 | 0.0413 | 0.2693 | 1,806.4388 | 0.192291 | -367.168676 | -367.158023 | -367.157079 | -367.205878 | 38.827 | CC(C)(C)C#CC1CN1 | CC(C)(C)C#CC1CN1 | true | CC(C)(C)CCC1CC1 | C1CN1 | 123.199 | 39.0217 | 1.0077 | 1 | 1 |
94,886 | 2.52821 | 1.82111 | 1.44994 | 2.7214 | 77.86 | -0.2142 | 0.066 | 0.2802 | 989.4831 | 0.173076 | -403.102536 | -403.094825 | -403.093881 | -403.13423 | 31.556 | OC1CCC23CCC12N3 | OC1CCC23CCC12N3 | true | CC1CCC23CCC12C3 | C1CC23CCC2(C1)N3 | 125.171 | 33.0725 | 0.0157 | 2 | 2 |
52,194 | 3.4246 | 0.71802 | 0.62995 | 4.2506 | 78.21 | -0.2571 | -0.0286 | 0.2285 | 1,705.6837 | 0.146142 | -401.962264 | -401.952812 | -401.951868 | -401.998248 | 32.888 | O=CCCC1CC1C#N | N#CC1CC1CCC=O | false | CCCCC1CC1CC | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
21,643 | 7.46458 | 1.29424 | 1.10445 | 3.4105 | 65.56 | -0.2268 | -0.0401 | 0.1867 | 976.7417 | 0.086693 | -373.736936 | -373.730085 | -373.729141 | -373.767853 | 25.261 | NC1=NNC(=C1)C#N | N#Cc1cc(N)n[nH]1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 108.104 | 27.7151 | -0.13642 | 3 | 2 |
42,145 | 2.0009 | 1.88461 | 1.10726 | 0.9704 | 75.58 | -0.2471 | 0.0934 | 0.3405 | 1,139.7176 | 0.184568 | -461.34586 | -461.337521 | -461.336576 | -461.378506 | 32.367 | C1COCCOCOC1 | C1COCCOCOC1 | true | C1CCCCCCCC1 | C1COCCOCOC1 | 132.159 | 32.207 | 0.3974 | 3 | 0 |
12,309 | 3.12302 | 2.37023 | 1.42102 | 4.4649 | 51.03 | -0.266 | -0.0916 | 0.1744 | 798.1861 | 0.083844 | -455.642499 | -455.635841 | -455.634897 | -455.674024 | 23.57 | O=C1COCOC1=O | O=C1COCOC1=O | true | CC1CCCCC1C | O=C1COCOC1=O | 116.072 | 21.918 | -0.9136 | 4 | 0 |
52,027 | 2.38959 | 0.85297 | 0.65756 | 1.8125 | 71.03 | -0.2636 | -0.061 | 0.2026 | 1,600.8972 | 0.120811 | -437.912202 | -437.902371 | -437.901427 | -437.948943 | 32.485 | O=CCCC(C=O)C#N | N#CC(C=O)CCC=O | false | CCCCC(CC)CC | 125.127 | 30.465 | 0.30418 | 3 | 0 |
|
49,866 | 3.04183 | 1.33776 | 0.99857 | 4.1439 | 71.27 | -0.2443 | -0.0341 | 0.2102 | 1,137.3295 | 0.124678 | -437.919049 | -437.911303 | -437.910359 | -437.952161 | 28.664 | O=CN1CC(=O)C2CC12 | O=CN1CC(=O)C2CC21 | false | CCC1CC(C)C2CC12 | O=C1CNC2CC12 | 125.127 | 29.672 | -0.584 | 2 | 0 |
95,393 | 2.22263 | 1.68426 | 0.99666 | 4.6604 | 84.24 | -0.207 | -0.0244 | 0.1827 | 1,211.3141 | 0.171793 | -403.200041 | -403.190924 | -403.18998 | -403.233606 | 34.32 | CC1CNC=C(C)C1=O | CC1=CNCC(C)C1=O | false | CC1CCCC(C)C1C | O=C1C=CNCC1 | 125.171 | 35.9307 | 0.6986 | 2 | 1 |
128,097 | 2.04545 | 1.74867 | 0.99811 | 3.1345 | 83.67 | -0.1951 | 0.0368 | 0.2319 | 1,227.2298 | 0.171415 | -399.345118 | -399.335187 | -399.334243 | -399.380392 | 35.035 | CNC1=C(C)C=NN1C | CNc1c(C)cnn1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 125.175 | 37.4917 | 0.77022 | 3 | 1 |
38,622 | 2.57548 | 2.2187 | 1.60409 | 2.0275 | 76.9 | -0.2552 | 0.0829 | 0.3382 | 895.8641 | 0.162692 | -385.858775 | -385.852398 | -385.851454 | -385.889061 | 27.607 | C1CC23OC2CC2C1C32 | C1CC23OC2CC2C1C23 | false | C1CC23CC2CC2C1C23 | C1CC23OC2CC2C1C23 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
122,897 | 4.88257 | 0.50959 | 0.47685 | 1.267 | 89.55 | -0.2635 | 0.0339 | 0.2974 | 2,334.5566 | 0.202546 | -388.262854 | -388.25141 | -388.250466 | -388.300388 | 40.81 | CCCCCC(O)C#C | C#CC(O)CCCCC | false | CCCCCC(C)CC | 126.199 | 38.9818 | 1.5608 | 1 | 1 |
|
57,001 | 3.00985 | 1.1926 | 0.9566 | 2.1547 | 71.81 | -0.2502 | 0.0044 | 0.2546 | 1,210.7578 | 0.136287 | -417.957764 | -417.949393 | -417.948449 | -417.991295 | 30.933 | OC(C#N)C1CN2CC12 | N#CC(O)C1CN2CC12 | false | CCC(C)C1CC2CC21 | C1CN2CC12 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
43,074 | 2.9321 | 1.97871 | 1.53326 | 3.3497 | 68.86 | -0.2235 | -0.0331 | 0.1905 | 861.2336 | 0.114258 | -420.60646 | -420.600175 | -420.599231 | -420.637153 | 25.202 | O=C1C2OC3C=CC1C23 | O=C1C2C=CC3OC1C32 | false | CC1C2CCC3CC1C32 | O=C1C2C=CC3OC1C32 | 122.123 | 29.788 | 0.1387 | 2 | 0 |
11,866 | 5.0836 | 1.51873 | 1.29879 | 3.8465 | 73.52 | -0.2342 | -0.0424 | 0.1918 | 938.2426 | 0.131287 | -346.630415 | -346.623568 | -346.622624 | -346.661571 | 26.635 | O=C1CC2(CC2)C=C1 | O=C1C=CC2(CC2)C1 | false | CC1CCC2(CC2)C1 | O=C1C=CC2(CC2)C1 | 108.14 | 30.431 | 1.2956 | 1 | 0 |
70,414 | 2.29029 | 1.57857 | 1.40981 | 2.8717 | 72.19 | -0.2447 | -0.0319 | 0.2128 | 1,028.2164 | 0.145732 | -439.053283 | -439.044499 | -439.043555 | -439.086626 | 33.201 | CC12NC1CC2(O)C=O | CC12NC1CC2(O)C=O | true | CCC1(C)CC2CC21C | C1CC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
48,028 | 5.74331 | 0.48148 | 0.44545 | 2.4636 | 83.54 | -0.2831 | -0.0795 | 0.2035 | 2,202.2805 | 0.0752 | -398.304445 | -398.295212 | -398.294268 | -398.340758 | 29.917 | O=CC#CCC#CC#N | N#CC#CCC#CC=O | false | CCCCCCCCC | 117.107 | 31.846 | 0.10578 | 2 | 0 |
|
54,856 | 2.62916 | 1.55356 | 1.42069 | 3.2438 | 74.78 | -0.2409 | 0.0461 | 0.287 | 1,018.9853 | 0.162059 | -419.241029 | -419.233019 | -419.232075 | -419.273532 | 31.301 | NC(=O)N1C2CCCC12 | NC(=O)N1C2CCCC21 | false | CC(C)C1C2CCCC21 | C1CC2NC2C1 | 126.159 | 32.8494 | 0.3018 | 1 | 1 |
87,938 | 3.89123 | 1.03377 | 0.93725 | 3.3704 | 75.61 | -0.2341 | -0.0133 | 0.2208 | 1,271.4033 | 0.158659 | -423.041542 | -423.033023 | -423.032078 | -423.074911 | 32.805 | OC1CC11CCC(=O)C1 | O=C1CCC2(C1)CC2O | false | CC1CCC2(C1)CC2C | O=C1CCC2(CC2)C1 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
91,499 | 2.49634 | 1.80454 | 1.47762 | 1.2548 | 82.98 | -0.2344 | 0.0731 | 0.3075 | 998.9404 | 0.184834 | -387.002603 | -386.995234 | -386.99429 | -387.033775 | 31.433 | OC1CC2CC11CCC21 | OC1CC2CC13CCC23 | false | CC1CC2CC13CCC23 | C1CC23CCC2C1C3 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
77,358 | 2.76664 | 1.3366 | 1.01263 | 2.3109 | 69.9 | -0.2364 | -0.0414 | 0.1951 | 1,159.0239 | 0.136114 | -455.19797 | -455.188981 | -455.188037 | -455.232725 | 31.315 | CN1C(CNC1=O)C=O | CN1C(=O)NCC1C=O | false | CCC1CCC(C)C1C | O=C1NCCN1 | 128.131 | 31.0137 | -0.7911 | 2 | 1 |
29,432 | 3.70213 | 1.06516 | 0.82717 | 4.172 | 73.21 | -0.1802 | 0.0046 | 0.1849 | 1,290.2907 | 0.112799 | -453.992387 | -453.983639 | -453.982695 | -454.026438 | 31.56 | OC1=CNC(NC=O)=C1 | O=CNc1cc(O)c[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 126.115 | 32.1442 | 0.2886 | 2 | 3 |
78,340 | 2.84069 | 1.40763 | 1.07844 | 3.5619 | 79.26 | -0.228 | -0.0162 | 0.2117 | 1,158.1185 | 0.14637 | -401.895596 | -401.887337 | -401.886393 | -401.928274 | 31.62 | CN1C2C1C1(CC1)C2=O | CN1C2C(=O)C3(CC3)C21 | false | CC1C2C(C)C3(CC3)C12 | O=C1C2NC2C12CC2 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
17,132 | 5.48175 | 1.12728 | 1.05478 | 0.9486 | 79.83 | -0.2288 | 0.0822 | 0.311 | 1,206.959 | 0.188947 | -329.087525 | -329.079249 | -329.078305 | -329.120444 | 31.473 | CC1CC(C1)N1CC1 | CC1CC(N2CC2)C1 | false | CC1CC(C2CC2)C1 | C1CC(N2CC2)C1 | 111.188 | 33.759 | 1.1005 | 1 | 0 |
73,667 | 2.19742 | 1.98642 | 1.48986 | 1.5685 | 77.55 | -0.2457 | 0.0267 | 0.2725 | 992.6982 | 0.173422 | -403.194263 | -403.186568 | -403.185623 | -403.226223 | 30.743 | CC12CCCC1OC=N2 | CC12CCCC1OC=N2 | true | CC12CCCC1CCC2 | C1=NC2CCCC2O1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
10,546 | 2.9216 | 1.49044 | 1.12051 | 1.4102 | 75.31 | -0.2411 | 0.0547 | 0.2959 | 1,115.9563 | 0.151244 | -347.74367 | -347.734666 | -347.733722 | -347.777447 | 32.588 | COCC1(CC1)C#C | C#CC1(COC)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 110.156 | 32.376 | 1.0462 | 1 | 0 |
21,344 | 5.86146 | 1.33688 | 1.2774 | 3.4624 | 59.36 | -0.2844 | -0.0194 | 0.265 | 918.6362 | 0.086482 | -373.726742 | -373.720166 | -373.719221 | -373.758815 | 22.538 | N#CCN1C=NC=N1 | N#CCn1cncn1 | false | CCCC1CCCC1 | c1nc[nH]n1 | 108.104 | 25.635 | -0.19832 | 4 | 0 |
37,148 | 4.00759 | 1.8266 | 1.60701 | 2.0379 | 78.12 | -0.2229 | 0.0848 | 0.3077 | 869.0986 | 0.150595 | -364.672478 | -364.666695 | -364.665751 | -364.702133 | 25.888 | C1C2C1C13CN4C1C2C34 | C1C2C3C4N5CC4(C12)C35 | false | C1C2C3C4C5CC4(C12)C53 | C1C2C3C4N5CC4(C12)C35 | 119.167 | 31.802 | 0.3187 | 1 | 0 |
75,095 | 3.30129 | 1.26225 | 0.97284 | 3.8006 | 82.71 | -0.2141 | -0.0306 | 0.1835 | 1,213.8027 | 0.149152 | -401.9985 | -401.990212 | -401.989268 | -402.031355 | 31.621 | CC1=CNC(=O)C=CC1 | CC1=CNC(=O)C=CC1 | true | CC1CCCC(C)CC1 | O=C1C=CCC=CN1 | 123.155 | 35.6567 | 0.9663 | 1 | 1 |
90,122 | 3.0582 | 1.56139 | 1.43178 | 0.889 | 79.31 | -0.2198 | 0.0338 | 0.2537 | 1,011.7803 | 0.172174 | -403.001606 | -402.994118 | -402.993174 | -403.033069 | 30.948 | CC1OC23CN(CC2)C13 | CC1OC23CCN(C2)C13 | false | CC1CC23CCC(C2)C13 | C1OC23CCN(C2)C13 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
33,486 | 2.23542 | 1.72451 | 1.1885 | 4.9708 | 73.45 | -0.3054 | -0.0118 | 0.2937 | 1,036.9314 | 0.113218 | -379.6595 | -379.651741 | -379.650796 | -379.691863 | 29.017 | N#CC1(CC2CC12)C#N | N#CC1(C#N)CC2CC21 | false | CCC1(CC)CC2CC21 | C1CC2CC12 | 118.139 | 29.873 | 1.05976 | 2 | 0 |
10,168 | 3.1831 | 1.45871 | 1.14047 | 6.3917 | 60.17 | -0.2464 | -0.0307 | 0.2157 | 1,031.9512 | 0.116862 | -436.963547 | -436.954776 | -436.953832 | -436.997634 | 29.507 | OCCN(C=O)C=O | O=CN(C=O)CCO | false | CCCC(CC)CC | 117.104 | 25.9198 | -1.4065 | 3 | 1 |
|
50,531 | 2.80714 | 1.21975 | 0.99066 | 1.7042 | 80.54 | -0.2151 | -0.0305 | 0.1847 | 1,256.1199 | 0.170054 | -403.110624 | -403.101647 | -403.100703 | -403.145554 | 32.706 | O=CC1CCN1C1CC1 | O=CC1CCN1C1CC1 | true | CCC1CCC1C1CC1 | C1CN(C2CC2)C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
44,901 | 4.35176 | 1.1675 | 1.10754 | 3.0912 | 69.94 | -0.2626 | -0.0107 | 0.2519 | 1,075.1887 | 0.114935 | -416.826852 | -416.819823 | -416.818879 | -416.858333 | 27.34 | O=C1NC2CC1C2C#N | N#CC1C2CC1C(=O)N2 | false | CCC1C2CC(C)C1C2 | O=C1NC2CC1C2 | 122.127 | 29.1407 | -0.35552 | 2 | 1 |
53,613 | 4.09384 | 0.72479 | 0.64792 | 1.6312 | 88.3 | -0.2331 | 0.061 | 0.2941 | 1,798.1849 | 0.180436 | -387.052186 | -387.041611 | -387.040667 | -387.091288 | 36.296 | CC#CCC1OCC1C | CC#CCC1OCC1C | true | CCCCC1CCC1C | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
31,678 | 6.74918 | 0.86156 | 0.76775 | 3.8372 | 72.08 | -0.2138 | -0.0473 | 0.1666 | 1,404.3555 | 0.111437 | -457.79011 | -457.781581 | -457.780637 | -457.825512 | 29.502 | COC1=CC(C=O)=CO1 | COc1cc(C=O)co1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 126.111 | 30.6475 | 1.1007 | 3 | 0 |
32,607 | 2.97156 | 1.23948 | 0.94778 | 3.9581 | 77.2 | -0.1681 | 0.0523 | 0.2203 | 1,260.6261 | 0.147827 | -435.289084 | -435.279801 | -435.278857 | -435.323786 | 33.977 | CCN1C=C(N)OC1=N | CCn1cc(N)oc1=N | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 127.147 | 32.6391 | 0.16267 | 4 | 2 |
119,445 | 4.54961 | 0.85068 | 0.79292 | 3.6219 | 78.16 | -0.2406 | -0.0086 | 0.232 | 1,473.5686 | 0.157727 | -423.004984 | -422.995989 | -422.995045 | -423.03948 | 32.789 | COCC12CC1C(=O)C2 | COCC12CC(=O)C1C2 | false | CCCC12CC(C)C1C2 | O=C1CC2CC12 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
1,250 | 6.84496 | 1.16046 | 1.03874 | 3.0075 | 62 | -0.2546 | -0.0261 | 0.2285 | 1,116.4435 | 0.144496 | -346.859384 | -346.850546 | -346.849601 | -346.893533 | 29.819 | CC(C)OCC=O | CC(C)OCC=O | true | CCCCC(C)C | 102.133 | 27.152 | 0.6103 | 2 | 0 |
|
68,152 | 3.50678 | 1.28473 | 1.10892 | 3.0721 | 68.78 | -0.2552 | -0.0358 | 0.2194 | 1,091.4878 | 0.134672 | -458.942271 | -458.934189 | -458.933245 | -458.975419 | 30.785 | OC12CC(C1)(OC2)C=O | O=CC12CC(O)(CO1)C2 | false | CCC12CCC(C)(C1)C2 | C1OC2CC1C2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
32,010 | 2.95839 | 1.32296 | 0.96882 | 5.9222 | 75.49 | -0.2553 | -0.0725 | 0.1829 | 1,198.0387 | 0.124408 | -437.951822 | -437.943658 | -437.942714 | -437.985498 | 29.505 | CCC1=CC=NC(=O)O1 | CCc1ccnc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1nccco1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
116,717 | 3.81192 | 0.85927 | 0.71374 | 4.6054 | 84.46 | -0.2372 | -0.0137 | 0.2235 | 1,597.3707 | 0.158497 | -419.228897 | -419.219557 | -419.218612 | -419.263927 | 33.244 | CCN=CN1CCC1=O | CCN=CN1CCC1=O | true | CCCCC1CCC1C | O=C1CCN1 | 126.159 | 35.363 | 0.2669 | 2 | 0 |
92,936 | 2.19241 | 1.51298 | 1.22712 | 4.2348 | 83.98 | -0.2619 | -0.0001 | 0.2618 | 1,135.5572 | 0.171055 | -366.048815 | -366.039811 | -366.038867 | -366.082073 | 34.521 | CC1CC=CC1(C)C#N | CC1CC=CC1(C)C#N | true | CCC1(C)CCCC1C | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
9,676 | 3.48011 | 1.23186 | 1.06916 | 2.1196 | 71.46 | -0.2587 | 0.0797 | 0.3384 | 1,192.0312 | 0.174696 | -386.12603 | -386.116394 | -386.11545 | -386.160854 | 34.62 | CCC1(C)OC1CO | CCC1(C)OC1CO | true | CCC1CC1(C)CC | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
50,891 | 6.52457 | 0.61167 | 0.56308 | 3.6533 | 69.76 | -0.2916 | -0.04 | 0.2515 | 1,821.8705 | 0.110905 | -453.993612 | -453.98421 | -453.983266 | -454.029639 | 31.246 | N=COC(=O)CCC#N | N#CCCC(=O)OC=N | false | CCCCC(C)CCC | 126.115 | 29.7227 | 0.44045 | 4 | 1 |
|
73,738 | 2.047 | 1.83018 | 0.978 | 7.4948 | 75.7 | -0.2641 | -0.0645 | 0.1996 | 1,138.9209 | 0.11293 | -416.882373 | -416.873813 | -416.872869 | -416.915941 | 30.317 | CC1=C(C#N)C(=O)NC1 | CC1=C(C#N)C(=O)NC1 | true | CCC1C(C)CCC1C | O=C1C=CCN1 | 122.127 | 31.3227 | -0.04372 | 2 | 1 |
1,469 | 6.755 | 1.28013 | 1.15632 | 4.9239 | 61.15 | -0.2819 | 0.0339 | 0.3158 | 993.6555 | 0.135494 | -325.793166 | -325.784794 | -325.78385 | -325.825959 | 28.99 | CC(CO)CC#N | CC(CO)CC#N | true | CCCC(C)CC | 99.133 | 26.4798 | 0.52848 | 2 | 1 |
|
74,611 | 3.39304 | 1.53094 | 1.28749 | 1.5066 | 80.83 | -0.2119 | 0.0244 | 0.2363 | 1,038.7779 | 0.160879 | -385.868885 | -385.861678 | -385.860734 | -385.900185 | 29.581 | CC1=CC2C3OC(C1)C23 | CC1=CC2C3OC(C1)C23 | true | CC1CC2CC3C(C1)C23 | C1=CC2C3OC(C1)C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
111,765 | 2.48023 | 1.24032 | 0.97261 | 1.8762 | 71.54 | -0.2387 | 0.0605 | 0.2992 | 1,261.3993 | 0.157397 | -460.088606 | -460.079245 | -460.078301 | -460.123443 | 33.766 | COC12COC1C2CO | COC12COC1C2CO | true | CCC1C2CCC12CC | C1OC2CC12 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
122,364 | 5.28156 | 0.71014 | 0.70216 | 0.9069 | 87.72 | -0.2467 | 0.0925 | 0.3392 | 1,751.9678 | 0.205922 | -388.237665 | -388.228456 | -388.227512 | -388.272732 | 34.477 | CCCOC1C2CC1C2 | CCCOC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
131,359 | 2.11801 | 1.86566 | 0.99192 | 1.7457 | 69.47 | -0.2151 | 0.0177 | 0.2329 | 1,085.1239 | 0.089015 | -452.737297 | -452.729108 | -452.728164 | -452.769777 | 30.808 | OC1=NNC(O)=C1C#C | C#Cc1c(O)n[nH]c1O | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 124.099 | 29.8523 | -0.1978 | 3 | 3 |
131,884 | 2.68808 | 1.69837 | 1.04744 | 5.0146 | 70.82 | -0.2597 | -0.0823 | 0.1774 | 1,057.5641 | 0.100384 | -473.773406 | -473.765646 | -473.764702 | -473.806438 | 27.652 | CC1=C(OC=C1)N(=O)=O | Cc1ccoc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1ccoc1 | 127.099 | 30.0994 | 1.49622 | 3 | 0 |
18,593 | 3.31967 | 2.02197 | 1.62734 | 1.4031 | 73.6 | -0.2383 | 0.0776 | 0.3159 | 886.6407 | 0.17903 | -349.00731 | -348.999899 | -348.998955 | -349.038938 | 28.877 | CC1CC2CCOC12 | CC1CC2CCOC12 | true | CC1CC2CCCC12 | C1CC2CCC2O1 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
111,113 | 3.27003 | 1.26927 | 1.16214 | 1.7976 | 80.91 | -0.2508 | 0.0916 | 0.3425 | 1,168.0635 | 0.18424 | -387.043523 | -387.035846 | -387.034902 | -387.075704 | 31.234 | CCC1C2CC1C1OC21 | CCC1C2CC1C1OC21 | true | CCC1C2CC1C1CC21 | C1C2CC1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
129,560 | 3.35616 | 1.12511 | 1.04105 | 5.2558 | 67.55 | -0.2679 | -0.0209 | 0.2469 | 1,150.1217 | 0.103466 | -429.044826 | -429.036922 | -429.035978 | -429.078294 | 28.22 | NC(C#N)C1=CNN=N1 | N#CC(N)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 123.119 | 28.9241 | -0.67192 | 4 | 2 |
112,197 | 2.52771 | 1.32195 | 0.96717 | 3.2087 | 74.52 | -0.268 | 0.003 | 0.2711 | 1,248.7913 | 0.146385 | -439.062668 | -439.053906 | -439.052962 | -439.096418 | 32.194 | CCC1OC(=N)C11CO1 | CCC1OC(=N)C12CO2 | false | CCC1CC(C)C12CC2 | N=C1OCC12CO2 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
49,977 | 3.86366 | 1.14077 | 1.02802 | 2.9914 | 74.82 | -0.2584 | -0.038 | 0.2203 | 1,174.0579 | 0.1352 | -421.756154 | -421.748635 | -421.747691 | -421.788508 | 28.884 | O=CC1OC11C2CC1C2 | O=CC1OC12C1CC2C1 | false | CCC1CC12C1CC2C1 | C1C2CC1C21CO1 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
Subsets and Splits