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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
93,936 | 3.51307 | 1.17291 | 1.00936 | 2.9883 | 67.73 | -0.2387 | 0.0278 | 0.2665 | 1,202.9906 | 0.147422 | -476.264094 | -476.255097 | -476.254153 | -476.298594 | 32.82 | CC1OCC(O1)C(N)=O | CC1OCC(C(N)=O)O1 | false | CC1CCC(C(C)C)C1 | C1COCO1 | 131.131 | 29.4814 | -0.7669 | 3 | 1 |
121,294 | 4.2437 | 0.91553 | 0.78568 | 1.3277 | 81.66 | -0.2446 | 0.0225 | 0.2671 | 1,504.3119 | 0.182406 | -424.23429 | -424.225165 | -424.224221 | -424.268714 | 33.829 | CCOC1CC=CCO1 | CCOC1CC=CCO1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 128.171 | 35.123 | 1.3255 | 2 | 0 |
34,905 | 2.00606 | 1.91626 | 1.20696 | 7.8832 | 69.91 | -0.2727 | -0.0046 | 0.2681 | 1,010.5413 | 0.102093 | -395.699399 | -395.691813 | -395.690869 | -395.731926 | 27.742 | N#CC1C2NC2C1C#N | N#CC1C(C#N)C2NC12 | false | CCC1C(CC)C2CC12 | C1CC2NC12 | 119.127 | 28.9177 | -0.38004 | 3 | 1 |
101,315 | 3.24185 | 0.86178 | 0.74995 | 3.7867 | 70.09 | -0.2475 | -0.0264 | 0.2211 | 1,492.7897 | 0.145852 | -476.188368 | -476.178765 | -476.177821 | -476.223983 | 34.289 | OCC(O)C1NC1C=O | O=CC1NC1C(O)CO | false | CCC(C)C1CC1CC | C1CN1 | 131.131 | 29.8683 | -2.1211 | 4 | 3 |
95,167 | 2.55516 | 1.39117 | 1.03595 | 1.7612 | 85.18 | -0.2532 | 0.0828 | 0.3361 | 1,261.6675 | 0.206309 | -388.310115 | -388.301126 | -388.300182 | -388.343225 | 35.604 | CC1CCC2OC2(C)C1 | CC1CCC2OC2(C)C1 | true | CC1CCC2CC2(C)C1 | C1CCC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
5,053 | 3.92 | 2.03315 | 1.33878 | 2.6457 | 71.39 | -0.251 | -0.0985 | 0.1525 | 842.6713 | 0.097803 | -361.492843 | -361.486517 | -361.485572 | -361.523889 | 23.296 | O=C1C=CC=NC=C1 | O=c1cccncc1 | false | CC1CCCCCC1 | O=c1cccncc1 | 107.112 | 30.507 | 0.4418 | 2 | 0 |
7,078 | 7.14891 | 0.87205 | 0.81697 | 3.6044 | 62.79 | -0.2671 | -0.0377 | 0.2294 | 1,307.8127 | 0.116148 | -399.817034 | -399.808114 | -399.80717 | -399.851567 | 30.171 | OC(CC=O)CC#N | N#CCC(O)CC=O | false | CCCC(C)CCC | 113.116 | 26.9178 | -0.15002 | 3 | 1 | |
83,119 | 2.18214 | 1.72338 | 1.43436 | 2.0308 | 78.65 | -0.2409 | 0.0306 | 0.2715 | 1,047.7545 | 0.171843 | -403.152306 | -403.14377 | -403.142825 | -403.185019 | 32.818 | CC1C2OC=NCC12C | CC1C2OC=NCC12C | true | CC1C2CCCCC12C | C1=NCC2CC2O1 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
97,043 | 4.11448 | 1.04421 | 0.87935 | 0.5397 | 75.63 | -0.2471 | -0.0316 | 0.2155 | 1,309.3424 | 0.147035 | -439.11667 | -439.107823 | -439.106879 | -439.151189 | 31.846 | CN=C1CCC(=O)CO1 | CN=C1CCC(=O)CO1 | true | CCC1CCC(C)CC1 | N=C1CCC(=O)CO1 | 127.143 | 33.552 | 0.3942 | 3 | 0 |
17,772 | 5.28625 | 1.16213 | 1.15531 | 2.7009 | 73.05 | -0.2477 | -0.0197 | 0.228 | 1,089.1459 | 0.154177 | -347.758513 | -347.751213 | -347.750269 | -347.791088 | 27.371 | O=CCC1C2CC1C2 | O=CCC1C2CC1C2 | true | CCCC1C2CC1C2 | C1C2CC1C2 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
20,689 | 7.25153 | 1.35159 | 1.14739 | 1.7962 | 65.03 | -0.2684 | -0.0448 | 0.2236 | 975.3579 | 0.082868 | -377.497458 | -377.490281 | -377.489337 | -377.529265 | 25.286 | CC1=NC(=NO1)C#C | C#Cc1noc(C)n1 | false | CCC1CCC(C)C1 | c1ncon1 | 108.1 | 26.97 | 0.35932 | 3 | 0 |
109,943 | 2.24473 | 1.34419 | 0.98461 | 1.6646 | 85.86 | -0.2209 | 0.0797 | 0.3006 | 1,326.2549 | 0.204194 | -388.268376 | -388.258567 | -388.257623 | -388.303415 | 37.133 | CCC1C(C)OC11CC1 | CCC1C(C)OC12CC2 | false | CCC1C(C)CC12CC2 | C1CC2(CC2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
107,627 | 2.44767 | 1.50333 | 1.12347 | 2.1322 | 81.46 | -0.2268 | 0.0644 | 0.2912 | 1,184.0914 | 0.194754 | -404.335564 | -404.326409 | -404.325465 | -404.369252 | 35.338 | CCC12CN1CCC2O | CCC12CN1CCC2O | true | CCC12CC1CCC2C | C1CC2CN2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
10,273 | 2.94881 | 1.65845 | 1.11508 | 2.5451 | 74.85 | -0.2233 | -0.0605 | 0.1629 | 1,084.7957 | 0.150911 | -381.113688 | -381.104006 | -381.103062 | -381.14822 | 33.201 | CN=C(C=O)N(C)C | CN=C(C=O)N(C)C | true | CCC(CC)C(C)C | 114.148 | 33.11 | -0.2248 | 2 | 0 | |
69,836 | 3.25349 | 1.56634 | 1.26999 | 2.5182 | 74.77 | -0.2475 | 0.0843 | 0.3317 | 1,037.8217 | 0.159688 | -422.999792 | -422.992077 | -422.991133 | -423.031531 | 30.888 | CC12COC3CC3C1O2 | CC12COC3CC3C1O2 | true | CC12CCC3CC3C1C2 | C1OC2CC2C2OC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
92,012 | 2.80292 | 1.53681 | 1.26263 | 2.2418 | 71.32 | -0.2357 | -0.0416 | 0.1941 | 1,028.128 | 0.148671 | -439.070271 | -439.062535 | -439.061591 | -439.102543 | 30.053 | OC1CN2CC2C1C=O | O=CC1C(O)CN2CC12 | false | CCC1C(C)CC2CC21 | C1CC2CN2C1 | 127.143 | 30.9218 | -1.1398 | 3 | 1 |
28,139 | 5.41988 | 1.35141 | 1.08272 | 2.5338 | 67.57 | -0.1894 | 0.0092 | 0.1985 | 1,017.6322 | 0.092097 | -452.773248 | -452.766653 | -452.765709 | -452.80407 | 25.76 | NC1=NC2=C(O1)C=CO2 | Nc1nc2occc2o1 | false | CC1CC2CCCC2C1 | c1nc2occc2o1 | 124.099 | 30.6874 | 1.003 | 4 | 1 |
52,242 | 5.42865 | 0.67084 | 0.65128 | 1.452 | 80.01 | -0.2386 | -0.0237 | 0.2149 | 1,710.7663 | 0.17036 | -403.106836 | -403.097909 | -403.096965 | -403.141915 | 32.362 | O=CCCC1CN2CC12 | O=CCCC1CN2CC12 | true | CCCCC1CC2CC12 | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
124,682 | 3.99236 | 1.0883 | 1.00851 | 2.5505 | 67.35 | -0.2777 | -0.0493 | 0.2284 | 1,171.8236 | 0.112389 | -450.117465 | -450.109265 | -450.108321 | -450.151686 | 28.168 | CC(C=O)N1N=CN=N1 | CC(C=O)n1ncnn1 | false | CCC(C)C1CCCC1 | c1nn[nH]n1 | 126.119 | 28.592 | -0.567 | 5 | 0 |
74,683 | 3.0552 | 1.3017 | 1.1155 | 2.6816 | 81.8 | -0.2366 | -0.017 | 0.2196 | 1,161.8285 | 0.159388 | -385.92246 | -385.914374 | -385.91343 | -385.955286 | 31.279 | CC1=CC2CC(=O)C2C1 | CC1=CC2CC(=O)C2C1 | true | CC1CC2CC(C)C2C1 | O=C1CC2C=CCC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
70,899 | 3.05239 | 1.57757 | 1.44722 | 1.1512 | 81.16 | -0.2249 | 0.0879 | 0.3128 | 1,033.2197 | 0.183706 | -387.111487 | -387.103654 | -387.10271 | -387.143039 | 32.476 | CC12OC3(C)CC1C2C3 | CC12CC3C(C1)C3(C)O2 | false | CC12CC3C(C1)C3(C)C2 | C1C2CC3C1C3O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
48,748 | 2.81554 | 1.66351 | 1.17539 | 3.5091 | 68.64 | -0.2515 | -0.0777 | 0.1738 | 992.8479 | 0.101179 | -436.689879 | -436.682578 | -436.681634 | -436.721776 | 27.168 | O=CC12NC1C=CC2=O | O=CC12NC1C=CC2=O | true | CCC12CC1CCC2C | O=C1C=CC2NC12 | 123.111 | 29.8657 | -0.9652 | 3 | 1 |
120,580 | 4.11527 | 0.74235 | 0.69285 | 4.3598 | 81.76 | -0.2921 | 0.0082 | 0.3003 | 1,690.0978 | 0.168276 | -403.154137 | -403.143832 | -403.142888 | -403.190111 | 36.437 | CCCC1OC1(C)C#N | CCCC1OC1(C)C#N | true | CCCC1CC1(C)CC | C1CO1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
104,549 | 2.46089 | 1.2516 | 1.00265 | 3.5925 | 79 | -0.2513 | 0.0211 | 0.2724 | 1,241.2158 | 0.145285 | -401.942537 | -401.933162 | -401.932218 | -401.976736 | 35.004 | CCC1(CC(=O)N1)C#C | C#CC1(CC)CC(=O)N1 | false | CCC1(CC)CC(C)C1 | O=C1CCN1 | 123.155 | 34.6147 | 0.2883 | 1 | 1 |
85,094 | 2.04328 | 1.53316 | 1.3285 | 3.7897 | 69.87 | -0.2722 | -0.059 | 0.2132 | 1,061.9634 | 0.121625 | -437.899194 | -437.88997 | -437.889026 | -437.933345 | 33.085 | CC1CC(=O)C1(O)C#N | CC1CC(=O)C1(O)C#N | true | CCC1(C)C(C)CC1C | O=C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
71,867 | 3.06053 | 1.60404 | 1.30723 | 3.4999 | 72.41 | -0.2341 | -0.0111 | 0.2229 | 998.5635 | 0.135966 | -421.822595 | -421.815297 | -421.814353 | -421.854149 | 29.034 | CC12OC3CC(=O)C1C23 | CC12OC3CC(=O)C1C32 | false | CC1CC2CC3(C)C1C23 | O=C1CC2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
18,526 | 5.44405 | 1.09467 | 1.03419 | 0.8437 | 75.52 | -0.2492 | 0.0911 | 0.3403 | 1,213.0118 | 0.177211 | -348.960462 | -348.952258 | -348.951314 | -348.993469 | 30.432 | COCC1CC2CC12 | COCC1CC2CC12 | true | CCCC1CC2CC12 | C1CC2CC12 | 112.172 | 31.58 | 1.2888 | 1 | 0 |
123,059 | 6.0323 | 0.50506 | 0.48755 | 1.0635 | 83.37 | -0.2417 | 0.0804 | 0.3221 | 2,268.4321 | 0.204886 | -425.40564 | -425.395143 | -425.394198 | -425.442821 | 36.764 | OCCCCC1CCO1 | OCCCCC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
116,156 | 3.13775 | 1.00691 | 0.8071 | 1.6578 | 82.69 | -0.248 | 0.0791 | 0.3271 | 1,481.9386 | 0.206299 | -425.445148 | -425.435655 | -425.43471 | -425.479204 | 36.447 | CCC1CC(O)CCO1 | CCC1CC(O)CCO1 | true | CCC1CCCC(C)C1 | C1CCOCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
53,632 | 4.69776 | 0.56978 | 0.51294 | 3.798 | 79.97 | -0.2586 | -0.0886 | 0.1701 | 2,042.0267 | 0.120837 | -400.74952 | -400.73913 | -400.738186 | -400.787638 | 33.975 | CC#CCCC(=O)C#N | CC#CCCC(=O)C#N | true | CCCCCC(C)CC | 121.139 | 33.304 | 0.88258 | 2 | 0 | |
88,579 | 3.37608 | 1.07309 | 0.90981 | 1.3232 | 88.79 | -0.2163 | 0.0215 | 0.2378 | 1,369.7296 | 0.195203 | -367.193434 | -367.184498 | -367.183554 | -367.227793 | 33.849 | CN1CC1C1=CCCC1 | CN1CC1C1=CCCC1 | true | CC1CC1C1CCCC1 | C1=C(C2CN2)CCC1 | 123.199 | 38.352 | 1.4107 | 1 | 0 |
35,540 | 4.67025 | 1.10758 | 0.99631 | 5.7276 | 75.28 | -0.2456 | -0.0018 | 0.2438 | 1,172.2058 | 0.12681 | -396.924495 | -396.917144 | -396.9162 | -396.956617 | 27.645 | N#CC1CN2CCC2=N1 | N#CC1CN2CCC2=N1 | true | CCC1CC2CCC2C1 | C1CN2CCC2=N1 | 121.143 | 33.026 | -0.00362 | 3 | 0 |
25,550 | 5.87489 | 0.89289 | 0.80863 | 3.1581 | 54.84 | -0.2643 | -0.0383 | 0.226 | 1,279.6534 | 0.064332 | -529.688787 | -529.681442 | -529.680498 | -529.722157 | 25.246 | O=COC1=COC(=O)O1 | O=COc1coc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1occo1 | 130.055 | 23.936 | -0.232 | 5 | 0 |
7,830 | 3.01202 | 1.63479 | 1.13555 | 2.8397 | 70.82 | -0.2604 | 0.0732 | 0.3336 | 1,062.6446 | 0.17836 | -386.159742 | -386.151625 | -386.150681 | -386.191715 | 31.886 | OC1CCCC(O)C1 | OC1CCCC(O)C1 | true | CC1CCCC(C)C1 | C1CCCCC1 | 116.16 | 30.4816 | 0.2822 | 2 | 2 |
33,527 | 2.18601 | 1.55948 | 1.11808 | 1.0601 | 80.93 | -0.2579 | 0.0445 | 0.3024 | 1,151.3624 | 0.158011 | -385.820432 | -385.811644 | -385.8107 | -385.853982 | 33.373 | C#CC1(CCC1)C1CO1 | C#CC1(C2CO2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CO2)C1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
60,731 | 2.53697 | 1.11474 | 0.95768 | 3.2142 | 75.33 | -0.2481 | -0.039 | 0.2091 | 1,304.9699 | 0.144926 | -439.091919 | -439.082105 | -439.08116 | -439.129542 | 33.505 | CC(C=O)C(=O)N1CC1 | CC(C=O)C(=O)N1CC1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 127.143 | 31.808 | -0.3364 | 2 | 0 |
76,546 | 2.40459 | 1.26255 | 1.14278 | 1.5746 | 86.29 | -0.2188 | 0.0759 | 0.2947 | 1,272.4629 | 0.203765 | -388.268234 | -388.257921 | -388.256977 | -388.303612 | 37.678 | CC1C(C)C11OCC1C | CC1COC12C(C)C2C | false | CC1CCC12C(C)C2C | C1CC2(CC2)O1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
107,008 | 3.11447 | 1.18388 | 1.01246 | 2.8062 | 74.75 | -0.2351 | 0.054 | 0.2891 | 1,237.9923 | 0.170778 | -440.237025 | -440.227805 | -440.226861 | -440.270788 | 34.942 | CC1C2NC2(CO)C1O | CC1C(O)C2(CO)NC12 | false | CCC12CC1C(C)C2C | C1CC2NC12 | 129.159 | 31.9113 | -1.3001 | 3 | 3 |
133,098 | 2.79004 | 1.38397 | 0.93041 | 3.3788 | 66.42 | -0.2613 | -0.0496 | 0.2117 | 1,149.1929 | 0.101507 | -478.027069 | -478.019559 | -478.018615 | -478.059951 | 27.306 | OCC1=NC=CC(F)=N1 | OCc1nccc(F)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 128.106 | 27.9128 | 0.108 | 3 | 1 |
80,580 | 2.78897 | 1.48988 | 1.29514 | 2.5943 | 72.18 | -0.235 | 0.0164 | 0.2514 | 1,046.8989 | 0.147021 | -439.072913 | -439.064252 | -439.063307 | -439.106562 | 32.052 | CC(=O)N1CC2C(O)C12 | CC(=O)N1CC2C(O)C21 | false | CC(C)C1CC2C(C)C12 | C1NC2CC12 | 127.143 | 30.6718 | -0.7922 | 2 | 1 |
33,146 | 3.00532 | 1.2636 | 0.94747 | 3.1319 | 75.12 | -0.1755 | 0.0526 | 0.228 | 1,222.5755 | 0.148827 | -439.115883 | -439.107197 | -439.106253 | -439.14925 | 33.215 | OCCC1=CNC=C1O | OCCc1c[nH]cc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 127.143 | 33.2473 | 0.2551 | 2 | 3 |
107,357 | 3.1398 | 1.30393 | 1.05029 | 4.682 | 71.82 | -0.2505 | 0.0478 | 0.2984 | 1,170.993 | 0.148001 | -439.127443 | -439.11917 | -439.118226 | -439.160402 | 31.53 | CCC12CC1NC(=O)O2 | CCC12CC1NC(=O)O2 | true | CCC12CC(C)CC1C2 | O=C1NC2CC2O1 | 127.143 | 31.0437 | 0.6473 | 2 | 1 |
98,875 | 4.03898 | 1.06358 | 0.96202 | 2.5449 | 70.95 | -0.2379 | -0.0039 | 0.2341 | 1,257.8909 | 0.135063 | -458.989375 | -458.980553 | -458.979608 | -459.02421 | 30.643 | COC(=O)C1OCC=C1 | COC(=O)C1C=CCO1 | false | CCC(C)C1CCCC1 | C1=CCOC1 | 128.127 | 30.896 | 0.1144 | 3 | 0 |
74,850 | 2.42864 | 1.79326 | 1.22482 | 1.4986 | 85.73 | -0.2168 | 0.016 | 0.2328 | 1,077.7063 | 0.172223 | -365.9905 | -365.982498 | -365.981553 | -366.022663 | 32.12 | CC1=CC2CC2C11CN1 | CC1=CC2CC2C12CN2 | false | CC1CC2CC2C12CC2 | C1=CC2(CN2)C2CC12 | 121.183 | 36.0877 | 0.9244 | 1 | 1 |
81,632 | 4.37091 | 0.90707 | 0.82642 | 3.1029 | 71.15 | -0.2715 | 0.0068 | 0.2783 | 1,364.7226 | 0.135388 | -458.925224 | -458.917056 | -458.916112 | -458.959092 | 30.212 | OC1C2CC1C2OC=O | O=COC1C2CC1C2O | false | CCCC1C2CC1C2C | C1C2CC1C2 | 128.127 | 28.5408 | -0.4614 | 3 | 1 |
42,823 | 3.13836 | 1.52135 | 1.34333 | 3.0423 | 64.98 | -0.2552 | -0.0249 | 0.2303 | 963.1951 | 0.112366 | -457.718026 | -457.711094 | -457.71015 | -457.749517 | 26.978 | O=C1C2CC3(CO3)C1O2 | O=C1C2CC3(CO3)C1O2 | true | CC1C2CC1C1(CC1)C2 | O=C1C2CC3(CO3)C1O2 | 126.111 | 26.968 | -0.5044 | 3 | 0 |
35,701 | 2.53622 | 1.50756 | 1.12051 | 3.8291 | 68.82 | -0.2716 | -0.0078 | 0.2637 | 1,083.5637 | 0.124028 | -437.851853 | -437.843804 | -437.84286 | -437.885357 | 28.907 | N#CC1OCC11CCO1 | N#CC1OCC12CCO2 | false | CCC1CCC12CCC2 | C1CC2(COC2)O1 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
109,707 | 1.97913 | 1.43759 | 1.03951 | 2.053 | 83.03 | -0.2266 | 0.0698 | 0.2964 | 1,282.3128 | 0.192531 | -404.297399 | -404.287573 | -404.286629 | -404.332295 | 35.979 | CCN1C(C)C11COC1 | CCN1C(C)C12COC2 | false | CCC1C(C)C12CCC2 | C1NC12COC2 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
33,954 | 3.17091 | 1.45537 | 1.25554 | 4.9841 | 76.08 | -0.2488 | 0.0131 | 0.2619 | 1,029.8375 | 0.138089 | -380.844231 | -380.837071 | -380.836127 | -380.875674 | 28.626 | N#CC12CN1CC1CC21 | N#CC12CN1CC1CC12 | false | CCC12CC1CC1CC12 | C1C2CN3CC3C12 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
85,925 | 2.43548 | 1.37964 | 1.14481 | 3.1652 | 83.24 | -0.2491 | 0.0333 | 0.2823 | 1,213.788 | 0.193547 | -404.393755 | -404.384131 | -404.383187 | -404.42799 | 36.798 | CC1CC(C)(C)OC1=N | CC1CC(C)(C)OC1=N | true | CC1CC(C)(C)CC1C | N=C1CCCO1 | 127.187 | 36.6717 | 1.79867 | 2 | 1 |
4,185 | 5.04729 | 1.45704 | 1.28593 | 1.1582 | 68.49 | -0.223 | -0.0029 | 0.2201 | 953.7358 | 0.130891 | -379.826062 | -379.818892 | -379.817948 | -379.857794 | 26.982 | ON=C1CN2CCC12 | ON=C1CN2CCC12 | true | CCC1CC2CCC12 | N=C1CN2CCC12 | 112.132 | 29.1995 | -0.0955 | 3 | 1 |
6,572 | 3.72198 | 1.67128 | 1.46204 | 2.3762 | 67.9 | -0.243 | 0.076 | 0.3191 | 921.329 | 0.151613 | -384.906779 | -384.898559 | -384.897615 | -384.938519 | 32.341 | CC1(O)CC2(O)CC12 | CC1(O)CC2(O)CC12 | true | CC1(C)CC2(C)CC12 | C1CC2CC12 | 114.144 | 28.2976 | -0.1079 | 2 | 2 |
116,954 | 4.47724 | 0.52499 | 0.48391 | 1.4049 | 85.95 | -0.2432 | 0.0364 | 0.2796 | 2,283.0799 | 0.178928 | -424.184649 | -424.17329 | -424.172346 | -424.223464 | 38.987 | COCC#CCC(C)O | COCC#CCC(C)O | true | CCCCCCC(C)C | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
41,031 | 3.2275 | 1.85284 | 1.54176 | 1.5526 | 80.37 | -0.2095 | 0.0732 | 0.2828 | 920.6303 | 0.160908 | -385.755595 | -385.749014 | -385.74807 | -385.786073 | 28.203 | C1OC23C1CC21CC3C1 | C1OC23C1CC21CC3C1 | true | C1CC23C1CC21CC3C1 | C1OC23C1CC21CC3C1 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
65,477 | 2.91212 | 1.12216 | 0.96207 | 2.9396 | 77.99 | -0.2422 | 0.0588 | 0.301 | 1,305.8204 | 0.179461 | -424.189625 | -424.179741 | -424.178797 | -424.22477 | 37.063 | CC1(CC2(O)CC2)CO1 | CC1(CC2(O)CC2)CO1 | true | CC1(CC2(C)CC2)CC1 | C1CC1CC1CO1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
66,251 | 3.61907 | 1.13165 | 1.07044 | 1.3069 | 77.76 | -0.2439 | 0.0693 | 0.3132 | 1,223.5968 | 0.183252 | -424.215497 | -424.20681 | -424.205866 | -424.249038 | 33.678 | OC1(CCOC1)C1CC1 | OC1(C2CC2)CCOC1 | false | CC1(C2CC2)CCCC1 | C1CC(C2CC2)CO1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
130,531 | 3.73136 | 1.73389 | 1.1838 | 1.2998 | 73.61 | -0.2599 | -0.1185 | 0.1414 | 905.3524 | 0.065737 | -447.635834 | -447.629364 | -447.628419 | -447.66669 | 24.016 | O1N=NC2=CN=CC2=N1 | c1ncc2nonnc1-2 | false | C1CCC2CCCC2C1 | c1ncc2nonnc1-2 | 122.087 | 26.51 | -0.0356 | 5 | 0 |
37,708 | 2.73152 | 2.26936 | 2.05724 | 0.7492 | 72.01 | -0.2334 | 0.0785 | 0.3119 | 800.2717 | 0.152846 | -401.926639 | -401.921037 | -401.920093 | -401.956181 | 24.991 | C1C2C3OC1CC1C3N21 | C1C2CC3C4C(O2)C1N34 | false | C1C2CC3C1C1C(C2)C31 | C1C2CC3C4C(O2)C1N34 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
66,694 | 3.13874 | 1.73298 | 1.46404 | 3.0853 | 71.6 | -0.2336 | -0.0251 | 0.2085 | 923.2141 | 0.124957 | -400.709592 | -400.702759 | -400.701815 | -400.740628 | 27.418 | CC12C3C4C(N14)C(=O)C23 | CC12C3C(=O)C4C(C31)N42 | false | CC1C2C3C2C2(C)C1C32 | O=C1C2C3C2N2C1C32 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
71,739 | 2.81577 | 2.19299 | 1.66099 | 1.772 | 80.3 | -0.228 | 0.0909 | 0.3189 | 892.283 | 0.174568 | -365.993033 | -365.986506 | -365.985562 | -366.023351 | 28.409 | CC12CC3C4C1CC2N34 | CC12CC3C4C1CC2N34 | true | CC12CC3C4C3C1CC42 | C1C2C3CC4C2N4C13 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
133,672 | 2.56327 | 1.22799 | 1.01374 | 1.431 | 60.91 | -0.2542 | 0.0655 | 0.3198 | 1,179.9292 | 0.132088 | -549.496516 | -549.487567 | -549.486622 | -549.530893 | 32.495 | CC(C1CN1)C(F)(F)F | CC(C1CN1)C(F)(F)F | true | CC(C1CC1)C(C)(C)C | C1CN1 | 139.12 | 27.0097 | 1.1566 | 1 | 1 |
46,252 | 3.18163 | 1.47857 | 1.22388 | 1.5241 | 72.51 | -0.243 | 0.0133 | 0.2563 | 1,031.5869 | 0.137354 | -417.950238 | -417.942891 | -417.941947 | -417.982227 | 28.408 | N=C1OCC11CN2CC12 | N=C1OCC12CN1CC12 | false | CC1CCC12CC1CC12 | N=C1OCC12CN1CC12 | 124.143 | 31.4727 | -0.32193 | 3 | 1 |
120,376 | 2.59714 | 0.9985 | 0.80067 | 1.2118 | 87.23 | -0.2365 | 0.025 | 0.2616 | 1,509.8386 | 0.20601 | -388.29973 | -388.289947 | -388.289003 | -388.334698 | 36.674 | CC1CC=CC1CCO | CC1CC=CC1CCO | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
36,658 | 2.96724 | 1.2356 | 1.0367 | 2.8558 | 78.52 | -0.2311 | 0.0263 | 0.2574 | 1,196.712 | 0.160663 | -382.035899 | -382.027419 | -382.026475 | -382.069764 | 31.777 | N#CCNC1C2CCC12 | N#CCNC1C2CCC21 | false | CCCCC1C2CCC12 | C1CC2CC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
92,683 | 3.32702 | 1.18302 | 0.95187 | 2.2176 | 79.78 | -0.2426 | -0.0351 | 0.2075 | 1,214.2157 | 0.135097 | -421.803218 | -421.794534 | -421.79359 | -421.836498 | 33.227 | OC1CC=C(C#C)C1O | C#CC1=CCC(O)C1O | false | CCC1CCC(C)C1C | C1=CCCC1 | 124.139 | 33.5466 | -0.3285 | 2 | 2 |
24,248 | 3.87915 | 1.58157 | 1.23399 | 3.4246 | 77.98 | -0.199 | 0.0343 | 0.2333 | 993.3778 | 0.140637 | -380.898781 | -380.892312 | -380.891368 | -380.929402 | 26.766 | C1C2CC3=C(NC=N3)C12 | c1nc2c([nH]1)C1CC1C2 | false | C1CC2CC3CC3C2C1 | c1nc2c([nH]1)C1CC1C2 | 120.155 | 33.1397 | 1.0693 | 1 | 1 |
114,568 | 2.58607 | 1.20582 | 0.95777 | 1.8609 | 86.74 | -0.2313 | 0.0197 | 0.2509 | 1,310.8619 | 0.169721 | -365.93793 | -365.92879 | -365.927846 | -365.971803 | 34.801 | CCC1CN2CC12C#C | C#CC12CN1CC2CC | false | CCC1CC2CC12CC | C1CN2CC12 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
31,531 | 3.1704 | 1.12116 | 0.85247 | 1.1705 | 86.23 | -0.1687 | 0.0467 | 0.2154 | 1,403.8164 | 0.169845 | -403.186399 | -403.176342 | -403.175398 | -403.221713 | 35.907 | CNC1=CC(C)=C(C)O1 | CNc1cc(C)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 125.171 | 37.7287 | 1.93814 | 2 | 1 |
121,646 | 3.36961 | 0.77307 | 0.69039 | 2.582 | 77.31 | -0.2469 | 0.0182 | 0.2651 | 1,698.7861 | 0.169933 | -440.300096 | -440.290117 | -440.289173 | -440.336724 | 35.004 | CCCNC(=O)C1CO1 | CCCNC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
59,204 | 3.16223 | 1.05936 | 1.05377 | 1.9661 | 83.48 | -0.2179 | 0.0723 | 0.2902 | 1,321.1787 | 0.192618 | -404.263124 | -404.253795 | -404.25285 | -404.297019 | 35.532 | CC1C2OC1C2N(C)C | CC1C2OC1C2N(C)C | true | CC(C)C1C2CC1C2C | C1C2CC1O2 | 127.187 | 35.3 | 0.3337 | 2 | 0 |
74,464 | 2.96916 | 1.42039 | 1.03816 | 4.7775 | 77.82 | -0.2081 | -0.012 | 0.1961 | 1,150.6498 | 0.136454 | -418.032326 | -418.024019 | -418.023075 | -418.065053 | 31.475 | CC1=CC2(CN2)C(=O)N1 | CC1=CC2(CN2)C(=O)N1 | true | CC1CC(C)C2(CC2)C1 | O=C1NC=CC12CN2 | 124.143 | 32.6334 | -0.638 | 2 | 2 |
2,556 | 3.68672 | 2.55057 | 1.70912 | 4.1164 | 61.3 | -0.2669 | 0.0064 | 0.2733 | 716.2503 | 0.089077 | -286.203815 | -286.197043 | -286.196098 | -286.234302 | 24.791 | C#CC1(CC1)C#N | C#CC1(C#N)CC1 | false | CCC1(CC)CC1 | C1CC1 | 91.113 | 26.113 | 0.92338 | 1 | 0 |
41,314 | 3.1578 | 2.1422 | 1.77896 | 1.3561 | 69.94 | -0.2397 | 0.0462 | 0.2859 | 813.3235 | 0.138218 | -421.703869 | -421.697974 | -421.69703 | -421.733632 | 25.821 | C1OC23CC4OC2CC134 | C1OC23CC4OC2CC143 | false | C1C2CC34CCC23CC14 | C1OC23CC4OC2CC143 | 124.139 | 29.011 | 0.3166 | 2 | 0 |
92,588 | 1.97757 | 1.79315 | 1.58827 | 2.3004 | 76.93 | -0.2471 | 0.0736 | 0.3207 | 1,026.6041 | 0.183988 | -424.225216 | -424.21702 | -424.216076 | -424.257532 | 32.918 | CC12COCC1CC2O | CC12COCC1CC2O | true | CC1CC2CCCC12C | C1CC2COCC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
74,661 | 3.50198 | 1.37308 | 1.29969 | 1.4998 | 80.29 | -0.2273 | 0.0308 | 0.2581 | 1,064.6937 | 0.160133 | -385.866164 | -385.858707 | -385.857762 | -385.897897 | 29.899 | CC1=CC2C3OC3C2C1 | CC1=CC2C(C1)C1OC21 | false | CC1CC2C(C1)C1CC21 | C1=CC2C(C1)C1OC21 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
60,533 | 2.39576 | 1.15395 | 0.97636 | 1.7665 | 88.06 | -0.2601 | 0.0724 | 0.3325 | 1,379.7392 | 0.22601 | -389.478767 | -389.467835 | -389.466891 | -389.514468 | 41.384 | CC(C1CO1)C(C)(C)C | CC(C1CO1)C(C)(C)C | true | CC(C1CC1)C(C)(C)C | C1CO1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
15,395 | 3.64056 | 1.08004 | 0.89894 | 2.0897 | 74.82 | -0.2413 | 0.0499 | 0.2912 | 1,280.826 | 0.151951 | -347.752005 | -347.742987 | -347.742043 | -347.786062 | 32.707 | OCCC1CC1C#C | C#CC1CC1CCO | false | CCCC1CC1CC | C1CC1 | 110.156 | 32.1328 | 0.6381 | 1 | 1 |
33,435 | 2.1822 | 1.98313 | 1.17444 | 3.5834 | 76.55 | -0.2626 | -0.0055 | 0.2571 | 1,015.5041 | 0.112551 | -379.568238 | -379.560585 | -379.559641 | -379.600258 | 29.522 | C#CC1(C#N)C2CC1N2 | C#CC1(C#N)C2CC1N2 | true | CCC1(CC)C2CC1C2 | C1C2CC1N2 | 118.139 | 32.2077 | -0.12632 | 2 | 1 |
55,120 | 2.5501 | 1.46741 | 1.17619 | 3.4001 | 68.88 | -0.236 | -0.02 | 0.216 | 1,090.7546 | 0.132743 | -458.924373 | -458.915475 | -458.91453 | -458.958286 | 32.694 | CC(=O)C1OC2CC12O | CC(=O)C1OC2CC21O | false | CC(C)C1CC2CC21C | C1OC2CC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
83,489 | 2.98628 | 1.49811 | 1.456 | 4.3663 | 71.11 | -0.231 | 0.0198 | 0.2508 | 990.2823 | 0.150116 | -439.121295 | -439.11389 | -439.112946 | -439.152834 | 29.515 | CC1C2COC1C(=O)N2 | CC1C2COC1C(=O)N2 | true | CC1CC2CCC1C2C | O=C1NC2COC1C2 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
120,261 | 3.18409 | 0.99752 | 0.8886 | 2.629 | 81.87 | -0.2364 | 0.0732 | 0.3096 | 1,421.9212 | 0.194513 | -404.307429 | -404.298148 | -404.297204 | -404.341819 | 35.304 | CCCC1C2NC2C1O | CCCC1C(O)C2NC12 | false | CCCC1C(C)C2CC12 | C1CC2NC12 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
36,685 | 4.86561 | 0.72993 | 0.69798 | 1.0658 | 88.47 | -0.2508 | 0.059 | 0.3098 | 1,658.1076 | 0.182015 | -349.892566 | -349.883526 | -349.882582 | -349.926888 | 34.561 | C#CCCC1CC2CC12 | C#CCCC1CC2CC12 | true | CCCCC1CC2CC12 | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
79,294 | 2.58451 | 1.74717 | 1.50543 | 2.7578 | 76.79 | -0.2369 | 0.0702 | 0.307 | 985.8873 | 0.17361 | -403.14476 | -403.137314 | -403.13637 | -403.176114 | 30.741 | CC1C2CC3C(C2O)N13 | CC1C2CC3C(C2O)N13 | true | CC1C2CC3C1C3C2C | C1C2CC3C1N3C2 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
107,221 | 3.8771 | 1.22332 | 1.11106 | 3.5142 | 73.72 | -0.2345 | 0.066 | 0.3004 | 1,130.8625 | 0.16218 | -419.15947 | -419.151809 | -419.150865 | -419.191793 | 30.518 | OCC12CC3NC3C1N2 | OCC12CC3NC3C1N2 | true | CCC12CC3CC3C1C2 | C1C2NC2C2NC12 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
63,552 | 3.13492 | 1.35124 | 1.1678 | 2.9231 | 72.7 | -0.2333 | 0.0251 | 0.2584 | 1,100.7512 | 0.146519 | -439.077537 | -439.068959 | -439.068014 | -439.110624 | 32.496 | CC1(O)CC11CN=CO1 | CC1(O)CC12CN=CO2 | false | CC1(C)CC12CCCC2 | C1=NCC2(CC2)O1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
18,779 | 4.11799 | 2.428 | 2.13229 | 2.5256 | 62.94 | -0.2155 | 0.068 | 0.2835 | 684.6844 | 0.120373 | -362.559969 | -362.554292 | -362.553348 | -362.589296 | 23.769 | OC12C3C1N1C3CC21 | OC12C3C4CC1N4C32 | false | CC12C3CC4C3C1C42 | C1C2C3C4C1N2C34 | 109.128 | 26.2598 | -0.814 | 2 | 1 |
56,068 | 3.89285 | 0.75814 | 0.71929 | 2.6979 | 72.6 | -0.238 | -0.0208 | 0.2172 | 1,566.4355 | 0.123226 | -471.251277 | -471.241555 | -471.240611 | -471.287761 | 33.193 | NC(=O)CN=CNC=O | NC(=O)CN=CNC=O | true | CCCCCCC(C)C | 129.119 | 31.7531 | -1.754 | 3 | 2 | |
56,044 | 4.02551 | 0.79829 | 0.66909 | 7.2658 | 73.66 | -0.2515 | -0.0434 | 0.2081 | 1,555.27 | 0.110371 | -453.950171 | -453.940755 | -453.939811 | -453.98525 | 33.535 | NC(=[NH+]CC([O-])=O)C#C | C#CC(N)=[NH+]CC(=O)[O-] | false | CCC(C)CCC(C)C | 126.115 | 28.8641 | -4.1927 | 2 | 2 | |
107,556 | 2.45052 | 1.5861 | 1.12229 | 1.6426 | 80.57 | -0.2181 | 0.0195 | 0.2376 | 1,137.1349 | 0.170854 | -403.129997 | -403.121125 | -403.120181 | -403.163299 | 33.868 | CC1=CCN2CC12CO | CC1=CCN2CC12CO | true | CCC12CC1CCC2C | C1=CC2CN2C1 | 125.171 | 35.1468 | -0.007 | 2 | 1 |
28,720 | 6.0339 | 0.83928 | 0.76179 | 3.3159 | 71.05 | -0.2273 | -0.0145 | 0.2128 | 1,431.4158 | 0.11241 | -454.004637 | -453.996184 | -453.99524 | -454.038681 | 29.553 | CC1=NC=C(N1)OC=O | Cc1ncc(OC=O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.115 | 30.0167 | 0.25332 | 3 | 1 |
102,340 | 1.75666 | 1.37777 | 1.28527 | 3.5701 | 73.94 | -0.2674 | -0.0184 | 0.249 | 1,160.4314 | 0.135468 | -414.183886 | -414.173844 | -414.1729 | -414.218709 | 35.438 | CNC(CN)(C#N)C#N | CNC(C#N)(C#N)CN | false | CCC(CC)(CC)CC | 124.147 | 32.0711 | -1.04954 | 4 | 2 | |
22,574 | 4.15988 | 1.05154 | 0.87709 | 2.56 | 73.77 | -0.2544 | -0.0049 | 0.2496 | 1,272.6372 | 0.136636 | -455.121806 | -455.113557 | -455.112613 | -455.155034 | 31.04 | ON=C1CCC(=N)OC1 | N=C1CCC(=NO)CO1 | false | CCC1CCC(C)CC1 | N=C1CCC(=N)OC1 | 128.131 | 32.1342 | 0.60427 | 4 | 2 |
97,737 | 2.59212 | 0.8098 | 0.79782 | 0.2802 | 96.43 | -0.2221 | 0.0532 | 0.2753 | 1,673.9353 | 0.203662 | -351.132406 | -351.12128 | -351.120335 | -351.170564 | 39.52 | CCC#CC1C(C)C1C | CCC#CC1C(C)C1C | true | CCCCC1C(C)C1C | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
41,188 | 3.10991 | 1.77459 | 1.57433 | 0.8138 | 73.67 | -0.241 | -0.0152 | 0.2258 | 902.1446 | 0.136547 | -421.683741 | -421.677117 | -421.676173 | -421.714305 | 27.773 | C1OC2C3CC=CC12O3 | C1=CC23COC2C(C1)O3 | false | C1CC2CC3(C1)CCC23 | C1=CC23COC2C(C1)O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
107,695 | 3.14267 | 1.37724 | 1.14605 | 2.2478 | 75.64 | -0.2352 | 0.0762 | 0.3113 | 1,124.6935 | 0.157836 | -422.940409 | -422.931998 | -422.931054 | -422.97324 | 32.601 | CC12OC3(CO)C1CC23 | CC12OC3(CO)C1CC23 | true | CCC12CC3(C)C1CC32 | C1C2C3OC2C13 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
27,676 | 2.83564 | 1.28621 | 0.88973 | 5.5668 | 78.19 | -0.2081 | -0.0084 | 0.1997 | 1,225.9108 | 0.113108 | -416.870126 | -416.861485 | -416.860541 | -416.903446 | 31.466 | CC1=C(NC(O)=C1)C#N | Cc1cc(O)[nH]c1C#N | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 122.127 | 31.9095 | 0.9004 | 2 | 2 |
8,517 | 4.20566 | 1.82823 | 1.59845 | 1.0947 | 71.59 | -0.2336 | 0.0779 | 0.3115 | 865.5559 | 0.153335 | -347.758399 | -347.751008 | -347.750064 | -347.789366 | 29.503 | CC12CC3(O)CC1C23 | CC12CC3(O)CC1C32 | false | CC12CC3C1C3(C)C2 | C1C2CC3C1C23 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
109,220 | 3.5709 | 0.96892 | 0.85924 | 0.3112 | 92.57 | -0.2241 | 0.0345 | 0.2586 | 1,473.0187 | 0.206152 | -351.166094 | -351.156882 | -351.155937 | -351.200661 | 35.448 | CCC1=CCC2(CC2)C1 | CCC1=CCC2(CC2)C1 | true | CCC1CCC2(CC2)C1 | C1=CCC2(C1)CC2 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
117,321 | 2.67919 | 1.0487 | 0.81086 | 1.4502 | 72.32 | -0.2307 | -0.0054 | 0.2253 | 1,415.3372 | 0.14741 | -472.44038 | -472.430593 | -472.429648 | -472.475766 | 34.928 | COCC(=O)NC(N)=N | COCC(=O)NC(=N)N | false | CCCC(C)CC(C)C | 131.135 | 31.9328 | -1.35753 | 3 | 3 | |
96,281 | 2.07197 | 1.70148 | 1.01317 | 3.6231 | 77.36 | -0.2544 | 0.0224 | 0.2768 | 1,201.2139 | 0.171889 | -440.29189 | -440.283209 | -440.282265 | -440.325351 | 32.979 | CC1CCOCC(=N)O1 | CC1CCOCC(=N)O1 | true | CC1CCCCC(C)C1 | N=C1COCCCO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
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