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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
54,020 | 2.21386 | 1.58128 | 0.99879 | 3.2008 | 64.68 | -0.2687 | -0.0434 | 0.2253 | 1,145.3996 | 0.110807 | -491.164485 | -491.155359 | -491.154415 | -491.199108 | 32.344 | CC(=O)N(C=O)C(N)=O | CC(=O)N(C=O)C(N)=O | true | CCC(C(C)C)C(C)C | 130.103 | 28.1674 | -0.93 | 3 | 1 | |
11,653 | 3.0129 | 1.87042 | 1.48931 | 2.7969 | 73.44 | -0.2439 | -0.0271 | 0.2168 | 918.6764 | 0.153652 | -347.764857 | -347.757248 | -347.756304 | -347.796999 | 28.69 | CC1C2CC1(C2)C=O | CC1C2CC1(C=O)C2 | false | CCC12CC(C1)C2C | C1C2CC1C2 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
69,990 | 2.95633 | 1.6899 | 1.59003 | 1.7636 | 76.72 | -0.2345 | 0.0735 | 0.308 | 962.0994 | 0.174144 | -403.131055 | -403.12396 | -403.123016 | -403.162031 | 29.877 | CC12NC1C1CCC2O1 | CC12NC1C1CCC2O1 | true | CC12CC1C1CCC2C1 | C1CC2OC1C1NC21 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
32,826 | 3.17055 | 1.27232 | 0.94265 | 4.4805 | 74.69 | -0.1737 | 0.0497 | 0.2234 | 1,222.8628 | 0.149557 | -439.115702 | -439.107593 | -439.106649 | -439.148717 | 31.217 | [NH3+]CCC1=C([O-])OC=C1 | [NH3+]CCc1ccoc1[O-] | false | CCCC1CCCC1C | c1ccoc1 | 127.143 | 29.6131 | -0.8624 | 2 | 1 |
28,709 | 3.78683 | 0.95683 | 0.81407 | 2.6265 | 73.71 | -0.2356 | -0.0333 | 0.2023 | 1,385.56 | 0.123092 | -437.937861 | -437.929155 | -437.928211 | -437.973098 | 30.054 | CC1=CN=C(CC=O)O1 | Cc1cnc(CC=O)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 125.127 | 31.008 | 0.72442 | 3 | 0 |
116,645 | 3.62501 | 0.72126 | 0.71418 | 2.1825 | 83.85 | -0.2456 | 0.0237 | 0.2693 | 1,720.4675 | 0.189984 | -441.475857 | -441.464291 | -441.463347 | -441.513232 | 40.564 | COC=NC(C)(C)CO | COC=NC(C)(C)CO | true | CCCCC(C)(C)CC | 131.175 | 36.6658 | 0.432 | 3 | 1 | |
108,346 | 2.63512 | 1.69116 | 1.33678 | 2.2447 | 73.93 | -0.2371 | 0.0619 | 0.299 | 1,023.0661 | 0.159004 | -422.946043 | -422.938143 | -422.937198 | -422.978337 | 30.91 | COC12COC1C1CC21 | COC12COC1C1CC12 | false | CCC12CCC1C1CC12 | C1OC2C1C1CC12 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
103,511 | 2.75154 | 1.31344 | 1.26748 | 1.7511 | 82.52 | -0.2441 | 0.0014 | 0.2455 | 1,149.524 | 0.182033 | -387.083096 | -387.074293 | -387.073348 | -387.116205 | 34.378 | CCC1(C)C=CC2OC12 | CCC1(C)C=CC2OC21 | false | CCC1(C)CCC2CC21 | C1=CC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
121,030 | 3.00605 | 0.92862 | 0.8003 | 3.1779 | 83.87 | -0.2523 | 0.0329 | 0.2852 | 1,538.6782 | 0.19505 | -404.387848 | -404.378429 | -404.377485 | -404.422881 | 34.873 | CCCC1CCC(=N)O1 | CCCC1CCC(=N)O1 | true | CCCC1CCC(C)C1 | N=C1CCCO1 | 127.187 | 36.7417 | 1.94277 | 2 | 1 |
30,781 | 3.18755 | 1.22968 | 0.90247 | 1.4192 | 84.9 | -0.1731 | 0.0503 | 0.2235 | 1,319.7205 | 0.169981 | -403.175677 | -403.165713 | -403.164769 | -403.211008 | 35.388 | COC1=C(C)N(C)C=C1 | COc1ccn(C)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 125.171 | 36.702 | 1.34212 | 2 | 0 |
99,879 | 2.00984 | 1.47258 | 1.08513 | 3.792 | 75.67 | -0.2797 | 0.0255 | 0.3052 | 1,216.1176 | 0.166758 | -440.28746 | -440.276379 | -440.275435 | -440.323183 | 39.352 | COC(C)(C#N)C(C)O | COC(C)(C#N)C(C)O | true | CCC(C)(CC)C(C)C | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
95,787 | 2.27716 | 1.6432 | 1.02008 | 2.2785 | 71.97 | -0.246 | -0.0342 | 0.2118 | 1,166.5816 | 0.15889 | -460.189784 | -460.18107 | -460.180126 | -460.223039 | 33.076 | CC1OCCC(O)C1=O | CC1OCCC(O)C1=O | true | CC1CCCC(C)C1C | O=C1CCCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
44,420 | 3.48174 | 1.45536 | 1.41945 | 1.8009 | 73.59 | -0.2456 | -0.02 | 0.2256 | 962.1539 | 0.137282 | -421.743975 | -421.737306 | -421.736362 | -421.774921 | 27.467 | O=C1CC2C3CC12CO3 | O=C1CC2C3CC12CO3 | true | CC1CC2C3CCC12C3 | O=C1CC2C3CC12CO3 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
26,852 | 2.88315 | 1.47797 | 0.98903 | 2.3152 | 83.52 | -0.2183 | -0.0637 | 0.1546 | 1,176.172 | 0.135384 | -418.041014 | -418.032268 | -418.031324 | -418.074924 | 31.737 | CC1=C(C)N=CC(=N)O1 | Cc1ncc(=N)oc1C | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 124.143 | 31.8317 | 0.77091 | 3 | 1 |
32,013 | 2.88037 | 1.33263 | 0.96584 | 3.5722 | 76.71 | -0.2464 | -0.0777 | 0.1687 | 1,200.9124 | 0.124448 | -437.940858 | -437.932778 | -437.931834 | -437.974152 | 29.502 | CCC1=CN=CC(=O)O1 | CCc1cncc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1cncco1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
40,400 | 4.76864 | 1.19061 | 1.14472 | 2.5235 | 64.4 | -0.252 | 0.0264 | 0.2785 | 1,062.5011 | 0.110603 | -457.628954 | -457.62181 | -457.620866 | -457.661017 | 27.309 | C1OC1C12OC1C1OC21 | C1OC1C12OC1C1OC12 | false | C1CC1C12CC1C1CC12 | C1OC1C12OC1C1OC12 | 126.111 | 26.005 | -0.6962 | 3 | 0 |
18,327 | 3.22129 | 2.29692 | 1.5791 | 2.1817 | 67.06 | -0.2157 | -0.0241 | 0.1916 | 828.5659 | 0.144053 | -363.86418 | -363.857443 | -363.856499 | -363.895306 | 25.999 | O=C1CCN2CCC12 | O=C1CCN2CCC12 | true | CC1CCC2CCC12 | O=C1CCN2CCC12 | 111.144 | 29.602 | 0.0335 | 2 | 0 |
68,229 | 3.17743 | 1.66059 | 1.42067 | 3.1278 | 73.53 | -0.2437 | 0.0766 | 0.3203 | 975.484 | 0.160225 | -423.002429 | -422.995173 | -422.994228 | -423.033587 | 29.929 | CC12CC(O1)C1OC1C2 | CC12CC3OC3C(C1)O2 | false | CC12CC3CC3C(C1)C2 | C1C2CC3OC3C1O2 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
28,115 | 5.32282 | 1.31185 | 1.05942 | 0.5919 | 75.13 | -0.1931 | 0.0131 | 0.2062 | 1,078.3641 | 0.116343 | -413.046136 | -413.038898 | -413.037954 | -413.077903 | 27.438 | CC1=NC2=C(N1)N=CN2 | Cc1nc2[nH]cnc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2[nH]cnc2[nH]1 | 122.131 | 32.9764 | 0.59442 | 2 | 2 |
116,199 | 2.17466 | 1.46017 | 1.12613 | 1.7566 | 81.6 | -0.243 | 0.0777 | 0.3207 | 1,230.8723 | 0.204355 | -425.425456 | -425.415349 | -425.414404 | -425.460298 | 37.438 | COC1COCC1(C)C | COC1COCC1(C)C | true | CCC1CCCC1(C)C | C1CCOC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
114,564 | 2.62158 | 1.20032 | 0.96073 | 1.209 | 87.58 | -0.2215 | 0.0313 | 0.2527 | 1,309.1007 | 0.169963 | -365.941959 | -365.932833 | -365.931889 | -365.975743 | 34.944 | CCC1CC2NC12C#C | C#CC12NC1CC2CC | false | CCC1CC2CC12CC | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
39,169 | 4.3122 | 1.07546 | 0.90633 | 2.2891 | 80.28 | -0.2018 | -0.0329 | 0.1689 | 1,265.5837 | 0.148155 | -401.93281 | -401.924899 | -401.923955 | -401.96576 | 29.814 | C1C2C3OC4CCN2C134 | C1CN2C3CC24C1OC34 | false | C1CC2C3CC24C1CC34 | C1CN2C3CC24C1OC34 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
69,812 | 3.20888 | 1.60517 | 1.26802 | 1.7945 | 80.35 | -0.2354 | 0.0053 | 0.2407 | 1,038.2203 | 0.160479 | -385.881632 | -385.874103 | -385.873158 | -385.913123 | 30.747 | CC12OC1C1CC1C=C2 | CC12C=CC3CC3C1O2 | false | CC12CCC3CC3C1C2 | C1=CC2OC2C2CC12 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
15,666 | 3.13569 | 1.58996 | 1.17853 | 0.1428 | 82.75 | -0.2345 | 0.0293 | 0.2637 | 1,108.894 | 0.200959 | -313.091496 | -313.082848 | -313.081904 | -313.124406 | 33.101 | CCC1CC=CC1C | CCC1CC=CC1C | true | CCC1CCCC1C | C1=CCCC1 | 110.2 | 36.702 | 2.6086 | 0 | 0 |
88,043 | 2.35887 | 1.41627 | 1.12075 | 5.6412 | 77.24 | -0.2439 | 0.0158 | 0.2597 | 1,154.5457 | 0.147561 | -398.07756 | -398.068824 | -398.06788 | -398.111234 | 32.152 | CN1CC11CNC1C#N | CN1CC12CNC2C#N | false | CCC1CCC12CC2C | C1NCC12CN2 | 123.159 | 32.7647 | -0.83402 | 3 | 1 |
12,201 | 3.93261 | 1.4807 | 1.26031 | 3.8496 | 69.24 | -0.2486 | 0.0159 | 0.2645 | 992.1144 | 0.143234 | -360.029503 | -360.021209 | -360.020265 | -360.062257 | 30.434 | CC1NC(C#N)C1N | CC1NC(C#N)C1N | true | CCC1CC(C)C1C | C1CNC1 | 111.148 | 29.9741 | -0.80242 | 3 | 2 |
47,901 | 2.68605 | 1.46016 | 1.06704 | 2.8366 | 75.01 | -0.2374 | -0.0297 | 0.2077 | 1,125.0985 | 0.15 | -439.105755 | -439.097799 | -439.096854 | -439.138241 | 30.656 | O=C1NCCOCC=C1 | O=C1C=CCOCCN1 | false | CC1CCCCCCC1 | O=C1C=CCOCCN1 | 127.143 | 32.9687 | -0.311 | 2 | 1 |
117,234 | 3.85495 | 0.80309 | 0.77139 | 1.6232 | 81.73 | -0.2628 | 0.0162 | 0.279 | 1,619.2852 | 0.180997 | -424.263131 | -424.253048 | -424.252103 | -424.299042 | 36.158 | CCOC(=O)C1CC1C | CCOC(=O)C1CC1C | true | CCCC(C)C1CC1C | C1CC1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
86,581 | 2.75091 | 1.17336 | 0.89879 | 2.4512 | 79.06 | -0.2332 | -0.0139 | 0.2193 | 1,355.6819 | 0.179267 | -424.239711 | -424.229355 | -424.228411 | -424.276688 | 36.753 | CC1OC(C1C)C(C)=O | CC(=O)C1OC(C)C1C | false | CC(C)C1CC(C)C1C | C1COC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
14,610 | 12.20361 | 0.5723 | 0.56179 | 2.1742 | 75.87 | -0.2512 | -0.0232 | 0.2281 | 1,875.1727 | 0.150593 | -347.785255 | -347.775664 | -347.77472 | -347.82091 | 32.806 | O=CCCCCC#C | C#CCCCCC=O | false | CCCCCCCC | 110.156 | 33.365 | 1.3789 | 1 | 0 | |
120,388 | 3.24743 | 0.84331 | 0.72859 | 4.0045 | 76.64 | -0.2432 | 0.0365 | 0.2797 | 1,564.1692 | 0.16974 | -440.305709 | -440.29564 | -440.294696 | -440.341421 | 35.814 | CC1C(CCO)NC1=O | CC1C(=O)NC1CCO | false | CCCC1CC(C)C1C | O=C1CCN1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
105,464 | 2.2503 | 1.30308 | 1.04082 | 3.1778 | 71.79 | -0.2648 | 0.0123 | 0.277 | 1,206.3495 | 0.145774 | -439.05992 | -439.050438 | -439.049493 | -439.094942 | 34.203 | OCC1(CC1)OCC#N | N#CCOC1(CO)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 127.143 | 30.6158 | 0.05148 | 3 | 1 |
123,681 | 4.12634 | 1.59176 | 1.24705 | 4.0506 | 66.41 | -0.2456 | -0.0129 | 0.2327 | 931.2766 | 0.104372 | -432.837393 | -432.831345 | -432.830401 | -432.867798 | 24.096 | C1C2OC2C2=C1N=NN2 | C1c2nn[nH]c2C2OC12 | false | C1CC2CC3CC3C2C1 | C1c2nn[nH]c2C2OC12 | 123.115 | 27.7007 | -0.1993 | 3 | 1 |
119,453 | 4.59561 | 0.82718 | 0.76741 | 4.2216 | 73.25 | -0.2455 | 0.0095 | 0.2549 | 1,467.8776 | 0.14711 | -439.072672 | -439.06386 | -439.062915 | -439.106799 | 32.534 | OCCC12CC1C(=O)N2 | O=C1NC2(CCO)CC12 | false | CCCC12CC(C)C1C2 | O=C1NC2CC12 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
50,778 | 6.55635 | 0.52551 | 0.51112 | 2.8863 | 87.76 | -0.2432 | -0.0263 | 0.217 | 2,135.6878 | 0.157604 | -385.862962 | -385.853304 | -385.852359 | -385.900472 | 33.495 | O=CCC#CC1CCC1 | O=CCC#CC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
7,902 | 3.05318 | 2.00196 | 1.4434 | 3.6292 | 61.4 | -0.2128 | -0.0938 | 0.1191 | 872.2865 | 0.117904 | -399.808083 | -399.80054 | -399.799596 | -399.840263 | 27.384 | CN1CC(=O)C(=O)C1 | CN1CC(=O)C(=O)C1 | true | CC1CC(C)C(C)C1 | O=C1CNCC1=O | 113.116 | 27.511 | -0.93 | 3 | 0 |
45,077 | 2.43269 | 1.77414 | 1.17081 | 6.2889 | 68.98 | -0.2621 | -0.0005 | 0.2616 | 1,013.268 | 0.114576 | -416.846598 | -416.839205 | -416.83826 | -416.878792 | 28.054 | O=C1NC2CC2C1C#N | N#CC1C(=O)NC2CC21 | false | CCC1C(C)CC2CC21 | O=C1CC2CC2N1 | 122.127 | 29.1407 | -0.35552 | 2 | 1 |
844 | 6.63097 | 2.06353 | 1.60515 | 3.2012 | 64.01 | -0.206 | 0.0397 | 0.2457 | 780.073 | 0.125973 | -304.75578 | -304.748592 | -304.747648 | -304.787046 | 25.66 | CC1=NC(C)=CN1 | Cc1c[nH]c(C)n1 | false | CC1CCC(C)C1 | c1c[nH]cn1 | 96.133 | 28.0617 | 1.02654 | 1 | 1 |
88,499 | 2.25997 | 1.4437 | 1.1993 | 3.096 | 80.47 | -0.2328 | 0.0272 | 0.26 | 1,140.7337 | 0.158897 | -382.036284 | -382.0273 | -382.026355 | -382.070109 | 33.501 | CN1CC1C1(CC1)C#N | CN1CC1C1(C#N)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CN1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
108,639 | 2.60031 | 1.37627 | 0.98154 | 1.4222 | 85.91 | -0.2076 | 0.0332 | 0.2407 | 1,252.9283 | 0.182438 | -387.089577 | -387.080387 | -387.079443 | -387.123678 | 34.737 | CC1=C(CO)C2CC2C1 | CC1=C(CO)C2CC2C1 | true | CCC1C(C)CC2CC21 | C1=CC2CC2C1 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
5,576 | 3.33201 | 1.8526 | 1.21113 | 3.0144 | 72.59 | -0.171 | 0.039 | 0.21 | 994.5385 | 0.143466 | -360.07981 | -360.071391 | -360.070446 | -360.11304 | 30.003 | CNC1=C(C)NC=N1 | CNc1nc[nH]c1C | false | CCC1CCCC1C | c1c[nH]cn1 | 111.148 | 32.8714 | 0.75982 | 2 | 2 |
9,645 | 4.28406 | 1.19906 | 1.07219 | 1.7745 | 75.56 | -0.2571 | 0.0291 | 0.2862 | 1,167.0486 | 0.15023 | -347.759745 | -347.750461 | -347.749516 | -347.793607 | 33.624 | CCC1OC1(C)C#C | C#CC1(C)OC1CC | false | CCC1CC1(C)CC | C1CO1 | 110.156 | 32.402 | 1.1871 | 1 | 0 |
94,384 | 2.90149 | 1.47628 | 1.24738 | 2.0677 | 75.1 | -0.2347 | 0.064 | 0.2987 | 1,067.5496 | 0.15906 | -422.970338 | -422.962239 | -422.961295 | -423.003056 | 31.489 | OC1COC11CC2CC12 | OC1COC12CC1CC12 | false | CC1CCC12CC1CC12 | C1CC2(CC3CC32)O1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
106,362 | 3.16385 | 1.19845 | 1.04533 | 1.1566 | 84.84 | -0.2099 | 0.0279 | 0.2378 | 1,246.1885 | 0.182551 | -387.059675 | -387.05089 | -387.049946 | -387.092945 | 34.175 | CC1=CC2(CO)CC1C2 | CC1=CC2(CO)CC1C2 | true | CCC12CC(C)C(C1)C2 | C1=CC2CC1C2 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
15,700 | 3.59016 | 1.74267 | 1.23637 | 3.9276 | 65.37 | -0.2519 | 0.0169 | 0.2688 | 959.1502 | 0.1444 | -401.02343 | -401.016081 | -401.015136 | -401.055224 | 27.657 | OCC1CCOC1=N | N=C1OCCC1CO | false | CCC1CCCC1C | N=C1CCCO1 | 115.132 | 28.8715 | -0.00753 | 3 | 2 |
103,779 | 3.09011 | 1.18801 | 1.05041 | 1.1521 | 79.81 | -0.2226 | 0.0775 | 0.3 | 1,253.606 | 0.180006 | -424.18141 | -424.171684 | -424.17074 | -424.21594 | 35.767 | COC1(C)CC11CCO1 | COC1(C)CC12CCO2 | false | CCC1(C)CC12CCC2 | C1CC2(CC2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
41,228 | 3.18771 | 1.79424 | 1.67475 | 0.0614 | 84.46 | -0.2535 | 0.0913 | 0.3448 | 926.6002 | 0.187496 | -349.929719 | -349.923507 | -349.922563 | -349.959687 | 28.27 | C1CC23CC4C(C2)C4C13 | C1CC23CC4C(C2)C4C13 | true | C1CC23CC4C(C2)C4C13 | C1CC23CC4C(C2)C4C13 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
79,820 | 2.10632 | 1.92662 | 1.65266 | 1.6134 | 80.57 | -0.2232 | 0.0863 | 0.3095 | 994.1468 | 0.183425 | -387.06867 | -387.060693 | -387.059749 | -387.100437 | 32.514 | CC1C2C3OCC1(C)C23 | CC1C2C3OCC1(C)C32 | false | CC1C2C3CCC1(C)C32 | C1OC2C3CC1C32 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
40,328 | 4.33848 | 1.28929 | 1.26563 | 1.8176 | 78.32 | -0.2081 | 0.0683 | 0.2764 | 1,057.2774 | 0.147938 | -364.670614 | -364.663522 | -364.662577 | -364.702484 | 28.483 | C1CC1C12C3C4C3N1C24 | C1CC1C12C3C4C3N1C42 | false | C1CC1C12C3C4C3C1C42 | C1CC1C12C3C4C3N1C42 | 119.167 | 31.85 | 0.4612 | 1 | 0 |
60,813 | 3.04787 | 1.11632 | 0.85327 | 1.9811 | 62.63 | -0.271 | -0.0469 | 0.2241 | 1,270.3902 | 0.122518 | -512.201583 | -512.192451 | -512.191507 | -512.235871 | 33.418 | NC(=O)C(O)C(O)C=O | NC(=O)C(O)C(O)C=O | true | CCC(C)C(C)C(C)C | 133.103 | 27.272 | -2.6076 | 4 | 3 | |
94,422 | 2.63293 | 1.46985 | 1.20736 | 1.9626 | 72.77 | -0.2333 | -0.0238 | 0.2095 | 1,081.5313 | 0.146932 | -439.05768 | -439.049135 | -439.048191 | -439.090893 | 32.168 | OC1CCC11NCC1=O | O=C1CNC12CCC2O | false | CC1CCC12CCC2C | O=C1CNC12CCC2 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
128,890 | 4.17777 | 1.28026 | 1.059 | 4.4098 | 73.26 | -0.2563 | -0.0098 | 0.2464 | 1,074.3091 | 0.103659 | -395.71802 | -395.711063 | -395.710119 | -395.750099 | 25.615 | N#CC1CC2=CC=NN12 | N#CC1Cc2ccnn21 | false | CCC1CC2CCCC12 | c1cc2n(n1)CC2 | 119.127 | 30.581 | 0.50388 | 3 | 0 |
113,284 | 2.43535 | 1.21654 | 0.94205 | 3.3343 | 76.49 | -0.237 | -0.0534 | 0.1836 | 1,271.1867 | 0.134541 | -418.004346 | -417.994981 | -417.994036 | -418.038843 | 33.265 | CNC1CC1(C=O)C#N | CNC1CC1(C#N)C=O | false | CCC1CC1(CC)CC | C1CC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
91,154 | 2.35827 | 1.76503 | 1.35125 | 1.5886 | 83.09 | -0.2367 | 0.0132 | 0.2499 | 1,052.5053 | 0.184133 | -387.088988 | -387.080899 | -387.079955 | -387.121061 | 32.869 | CC1C=CC2CC(O)C12 | CC1C=CC2CC(O)C12 | true | CC1CCC2CC(C)C12 | C1=CC2CCC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
23,625 | 3.88414 | 1.97094 | 1.30748 | 5.369 | 60.58 | -0.2215 | -0.0224 | 0.1991 | 832.6137 | 0.085898 | -418.847108 | -418.840846 | -418.839902 | -418.877634 | 23.588 | FC1=NC(=N)C=CN1 | N=c1cc[nH]c(F)n1 | false | CC1CCCC(C)C1 | N=c1cc[nH]cn1 | 113.095 | 24.4004 | 0.02827 | 2 | 2 |
79,502 | 2.34899 | 1.87828 | 1.26426 | 2.2275 | 77.21 | -0.2265 | -0.0392 | 0.1874 | 1,026.1486 | 0.146547 | -401.852692 | -401.844782 | -401.843838 | -401.885142 | 30.238 | CN1C2C3CC2C13C=O | CN1C2C3CC2C31C=O | false | CCC12C(C)C3C1CC32 | C1C2C3NC2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
5,996 | 3.06769 | 1.15761 | 1.06297 | 2.0566 | 74.5 | -0.2467 | 0.0756 | 0.3223 | 1,252.1016 | 0.196928 | -387.331269 | -387.320674 | -387.31973 | -387.366629 | 38.078 | COC(C)(C)CCO | COC(C)(C)CCO | true | CCCC(C)(C)CC | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
90,932 | 2.94261 | 1.41633 | 1.40041 | 1.7956 | 81.23 | -0.2205 | 0.0822 | 0.3027 | 1,085.2692 | 0.183336 | -387.069866 | -387.06171 | -387.060766 | -387.102081 | 32.529 | CC1CC2C3OC1C23C | CC1CC2C3OC1C23C | true | CC1CC2C3CC1C23C | C1CC2C3OC1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
29,758 | 4.69237 | 1.26284 | 1.16104 | 3.7006 | 78.56 | -0.216 | 0.0092 | 0.2252 | 1,089.9754 | 0.138197 | -380.842617 | -380.835575 | -380.834631 | -380.873979 | 27.805 | CC1C2C1C1=NC=CN21 | CC1C2c3nccn3C12 | false | CC1C2C3CCCC3C12 | c1cn2c(n1)C1CC12 | 120.155 | 33.169 | 1.1711 | 2 | 0 |
120,264 | 2.90766 | 1.08137 | 0.9395 | 0.9882 | 86.23 | -0.2393 | 0.0823 | 0.3216 | 1,391.9015 | 0.204799 | -388.260311 | -388.250538 | -388.249594 | -388.295394 | 36.356 | CCOC1C2CC2C1C | CCOC1C(C)C2CC21 | false | CCCC1C(C)C2CC12 | C1CC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
10,938 | 4.37254 | 1.46503 | 1.34771 | 5.0005 | 69.46 | -0.2564 | 0.0139 | 0.2703 | 952.4347 | 0.130712 | -342.756543 | -342.74912 | -342.748176 | -342.788146 | 27.896 | CC12CN1C(C2)C#N | CC12CC(C#N)N1C2 | false | CCC1CC2(C)CC12 | C1CN2CC12 | 108.144 | 29.129 | 0.35658 | 2 | 0 |
21,542 | 3.46079 | 2.04277 | 1.29021 | 1.0326 | 56.58 | -0.1939 | 0.0378 | 0.2318 | 863.6968 | 0.096046 | -431.923948 | -431.915761 | -431.914816 | -431.956241 | 29.073 | NC1=C(O)C(O)=NN1 | Nc1[nH]nc(O)c1O | false | CC1CCC(C)C1C | c1cn[nH]c1 | 115.092 | 26.3297 | -0.5969 | 4 | 4 |
6,534 | 3.12141 | 1.50103 | 1.23786 | 1.2928 | 78.79 | -0.2446 | 0.0728 | 0.3174 | 1,103.8271 | 0.197515 | -350.201487 | -350.191572 | -350.190628 | -350.235257 | 37.48 | CCC1(C)CC1(C)O | CCC1(C)CC1(C)O | true | CCC1(C)CC1(C)C | C1CC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
89,156 | 2.29192 | 1.44508 | 1.18796 | 1.9635 | 78.05 | -0.2377 | 0.0719 | 0.3096 | 1,158.3212 | 0.181164 | -424.199079 | -424.189762 | -424.188817 | -424.232669 | 36.112 | CC1CC2C(O)CC12O | CC1CC2C(O)CC12O | true | CC1CC2(C)C(C)CC12 | C1CC2CCC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
37,557 | 4.24136 | 1.6428 | 1.37872 | 2.5821 | 75.81 | -0.2272 | 0.0256 | 0.2529 | 921.2834 | 0.125888 | -400.610406 | -400.604169 | -400.603225 | -400.64081 | 25.869 | C1OC23C4NC2C4C3=C1 | C1=C2C3C4NC3C24OC1 | false | C1CC2C3C4CC3C24C1 | C1=C2C3C4NC3C24OC1 | 121.139 | 30.9677 | -0.3344 | 2 | 1 |
93,258 | 2.80124 | 1.32001 | 0.94379 | 3.6498 | 69.51 | -0.2634 | 0.0064 | 0.2698 | 1,204.5018 | 0.148374 | -476.232544 | -476.224052 | -476.223108 | -476.265569 | 32.511 | OC1COC(=N)C(O)C1 | N=C1OCC(O)CC1O | false | CC1CCC(C)C(C)C1 | N=C1CCCCO1 | 131.131 | 30.3093 | -0.89423 | 4 | 3 |
27,330 | 3.3394 | 1.42077 | 0.99773 | 5.4181 | 68.53 | -0.2012 | -0.0106 | 0.1905 | 1,090.2331 | 0.103506 | -470.079093 | -470.071549 | -470.070605 | -470.110855 | 29.445 | NC1=CNC(O)=NC1=O | Nc1c[nH]c(O)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 127.103 | 30.9349 | -0.9423 | 4 | 3 |
63,948 | 2.7273 | 1.62441 | 1.46623 | 1.7737 | 76.2 | -0.2496 | 0.0819 | 0.3314 | 1,018.719 | 0.184187 | -424.242204 | -424.234303 | -424.233359 | -424.274047 | 32.241 | CC1(C)CC2OCC1O2 | CC1(C)CC2OCC1O2 | true | CC1(C)CC2CCC1C2 | C1CC2OCC1O2 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
76,769 | 2.21058 | 1.57875 | 1.08039 | 2.8581 | 84.05 | -0.2306 | -0.0155 | 0.2151 | 1,200.8057 | 0.180974 | -387.097362 | -387.087823 | -387.086879 | -387.131855 | 35.606 | CC1C(C)C2(CC2)C1=O | CC1C(=O)C2(CC2)C1C | false | CC1C(C)C2(CC2)C1C | O=C1CCC12CC2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
54,333 | 2.34013 | 1.48211 | 1.04184 | 2.1797 | 69.66 | -0.2554 | -0.0472 | 0.2082 | 1,140.746 | 0.135955 | -455.163889 | -455.155068 | -455.154124 | -455.197756 | 32.426 | NC(=O)C1(CC=O)CN1 | NC(=O)C1(CC=O)CN1 | true | CCCC1(C(C)C)CC1 | C1CN1 | 128.131 | 30.6091 | -1.5973 | 3 | 2 |
49,668 | 2.62339 | 1.34667 | 1.31196 | 3.2635 | 78.33 | -0.235 | -0.0312 | 0.2038 | 1,077.3401 | 0.148547 | -401.93421 | -401.926386 | -401.925442 | -401.966755 | 29.878 | O=CC1C2CC=CCN12 | O=CC1C2CC=CCN12 | true | CCC1C2CCCCC12 | C1=CCN2CC2C1 | 123.155 | 34.103 | 0.198 | 2 | 0 |
131,895 | 2.93185 | 1.61874 | 1.04334 | 4.7242 | 67.45 | -0.2202 | -0.0609 | 0.1593 | 1,031.7927 | 0.089582 | -489.837858 | -489.830476 | -489.829531 | -489.869765 | 27.709 | NC1=C(C=CO1)N(=O)=O | Nc1occc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1ccoc1 | 128.087 | 29.7748 | 0.77 | 4 | 1 |
130,933 | 6.8097 | 0.83576 | 0.75513 | 2.471 | 57.21 | -0.2847 | -0.0555 | 0.2291 | 1,359.0346 | 0.075505 | -509.7811 | -509.773371 | -509.772427 | -509.815077 | 26.216 | O=CCC1=NOC(=O)O1 | O=CCc1noc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1ocno1 | 129.071 | 24.807 | -0.6308 | 5 | 0 |
6,207 | 3.69455 | 1.54896 | 1.45172 | 0.997 | 72.75 | -0.2398 | 0.0327 | 0.2725 | 989.0455 | 0.164472 | -365.102735 | -365.094023 | -365.093079 | -365.136103 | 31.957 | CC1=NC(C)(C)CO1 | CC1=NC(C)(C)CO1 | true | CC1CCC(C)(C)C1 | C1=NCCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
49,372 | 2.39285 | 1.56173 | 1.05704 | 4.2491 | 65.04 | -0.2817 | -0.0562 | 0.2255 | 1,070.3306 | 0.087734 | -452.745645 | -452.737482 | -452.736538 | -452.779439 | 28.155 | N=C1OC(C#N)C1C=O | N#CC1OC(=N)C1C=O | false | CCC1CC(C)C1CC | N=C1CCO1 | 124.099 | 27.7667 | -0.29885 | 4 | 1 |
78,616 | 3.08281 | 1.39593 | 1.14085 | 0.9193 | 68.04 | -0.2475 | 0.0626 | 0.31 | 1,071.3799 | 0.134704 | -458.875223 | -458.867087 | -458.866143 | -458.907418 | 31.903 | OC1C2C3C(O)C2(O)C13 | OC1C2C3C(O)C2(O)C13 | true | CC1C2C3C(C)C2(C)C13 | C1C2C3CC2C13 | 128.127 | 27.4334 | -1.6713 | 3 | 3 |
48,731 | 3.13051 | 1.61105 | 1.34003 | 2.6247 | 72.47 | -0.2584 | -0.0358 | 0.2226 | 971.6825 | 0.137039 | -421.789918 | -421.783086 | -421.782142 | -421.821175 | 27.497 | O=CC12OC1C1CC2C1 | O=CC12OC1C1CC2C1 | true | CCC12CC1C1CC2C1 | C1C2CC1C1OC21 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
132,726 | 2.24478 | 1.74097 | 0.99252 | 1.3526 | 82.55 | -0.2337 | -0.0027 | 0.231 | 1,162.6274 | 0.14723 | -409.998811 | -409.990365 | -409.98942 | -410.031734 | 32.071 | CC1=C(C)C(F)=CC=C1 | Cc1cccc(F)c1C | false | CC1CCCC(C)C1C | c1ccccc1 | 124.158 | 35.874 | 2.44254 | 0 | 0 |
41,060 | 3.27485 | 2.20717 | 1.91553 | 2.1206 | 69.3 | -0.2257 | 0.0435 | 0.2692 | 775.9921 | 0.126324 | -400.592739 | -400.587026 | -400.586082 | -400.622383 | 24.656 | C1OC23CC4C5C2N5C134 | C1C2C3C4N3C23COC143 | false | C1CC23C4CC12C1C4C13 | C1C2C3C4N3C23COC143 | 121.139 | 28.936 | -0.4059 | 2 | 0 |
113,304 | 2.10183 | 1.20469 | 0.99463 | 3.5696 | 80.95 | -0.257 | 0.0338 | 0.2908 | 1,324.6879 | 0.169028 | -403.145425 | -403.135313 | -403.134369 | -403.180723 | 36.108 | CCC1(CC1OC)C#N | CCC1(C#N)CC1OC | false | CCC1CC1(CC)CC | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
40,530 | 4.35215 | 1.02715 | 0.96242 | 0.334 | 90.06 | -0.2061 | 0.0272 | 0.2333 | 1,314.638 | 0.184466 | -349.943388 | -349.935482 | -349.934538 | -349.976103 | 31.808 | C1CC1C1=CC2CC2C1 | C1=C(C2CC2)CC2CC12 | false | C1CC1C1CC2CC2C1 | C1=C(C2CC2)CC2CC12 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
5,038 | 3.56656 | 2.32415 | 1.41955 | 4.0599 | 67.36 | -0.2262 | -0.0563 | 0.1698 | 822.6726 | 0.109211 | -378.777619 | -378.770826 | -378.769882 | -378.808817 | 24.88 | CN1C=CN=CC1=O | Cn1ccncc1=O | false | CC1CCCCC1C | O=c1cncc[nH]1 | 110.116 | 29.478 | -0.2197 | 3 | 0 |
86,681 | 2.148 | 1.57061 | 1.2039 | 2.2602 | 69.23 | -0.2516 | -0.036 | 0.2156 | 1,089.8227 | 0.132792 | -458.924092 | -458.915296 | -458.914352 | -458.95832 | 31.488 | CC1OC(C=O)C11CO1 | CC1OC(C=O)C12CO2 | false | CCC1CC(C)C12CC2 | C1OCC12CO2 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
35,247 | 3.07133 | 1.13016 | 0.92078 | 2.4343 | 78.76 | -0.2384 | 0.0257 | 0.2641 | 1,273.2786 | 0.146344 | -401.850495 | -401.841765 | -401.84082 | -401.884953 | 31.907 | C#CC1CN1C1COC1 | C#CC1CN1C1COC1 | true | CCC1CC1C1CCC1 | C1OCC1N1CC1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
15,332 | 3.48433 | 1.14737 | 0.91819 | 3.034 | 68.5 | -0.2561 | -0.0419 | 0.2142 | 1,228.2437 | 0.103787 | -382.497412 | -382.488779 | -382.487835 | -382.532369 | 28.752 | CC#CC1OC1C=O | CC#CC1OC1C=O | true | CCCC1CC1CC | C1CO1 | 110.112 | 28.175 | -0.024 | 2 | 0 |
61,880 | 2.42127 | 0.91654 | 0.72629 | 3.8711 | 73.18 | -0.2718 | 0.0029 | 0.2747 | 1,555.071 | 0.156447 | -460.164731 | -460.154881 | -460.153937 | -460.201161 | 34.11 | CC(CC1CO1)OC=O | CC(CC1CO1)OC=O | true | CCCC(C)CC1CC1 | C1CO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
116,575 | 4.50791 | 0.96515 | 0.94443 | 2.5555 | 83.4 | -0.2416 | 0.0341 | 0.2758 | 1,361.3731 | 0.172316 | -403.141741 | -403.13357 | -403.132626 | -403.175734 | 31.256 | CCN=C1OC2CC1C2 | CCN=C1OC2CC1C2 | true | CCCC1CC2CC1C2 | N=C1OC2CC1C2 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
67,512 | 2.36181 | 1.57386 | 1.19991 | 2.3245 | 73.32 | -0.2211 | -0.0271 | 0.194 | 1,064.0639 | 0.133942 | -421.744911 | -421.736837 | -421.735893 | -421.777872 | 31.14 | OC12C3CC3C1C2C=O | O=CC1C2C3CC3C12O | false | CCC1C2C3CC3C12C | C1C2C1C1CC21 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
95,021 | 2.56572 | 1.80027 | 1.41965 | 1.5154 | 80.68 | -0.2283 | 0.0831 | 0.3114 | 1,014.5222 | 0.184858 | -387.066871 | -387.0593 | -387.058356 | -387.09849 | 31.041 | CC1OCC2C3CC3C12 | CC1OCC2C3CC3C12 | true | CC1CCC2C3CC3C12 | C1OCC2C1C1CC21 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
387 | 6.74283 | 2.26803 | 1.90839 | 3.8246 | 55.18 | -0.2407 | 0.0328 | 0.2735 | 680.8869 | 0.130695 | -287.720383 | -287.713033 | -287.712089 | -287.75175 | 24.851 | CCN(C)C=O | CCN(C)C=O | true | CCC(C)CC | 87.122 | 24.368 | 0.0945 | 1 | 0 | |
58,545 | 2.29833 | 1.39487 | 1.16127 | 3.7408 | 75.43 | -0.2349 | -0.0207 | 0.2142 | 1,170.4123 | 0.168153 | -440.277887 | -440.267807 | -440.266863 | -440.31281 | 37.028 | CC(O)C1(C)NCC1=O | CC(O)C1(C)NCC1=O | true | CC(C)C1(C)CCC1C | O=C1CNC1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
58,076 | 1.77944 | 1.6599 | 1.11908 | 4.6862 | 77.79 | -0.2839 | 0.0148 | 0.2987 | 1,166.9938 | 0.143499 | -401.924366 | -401.913778 | -401.912834 | -401.959398 | 38.224 | CC(O)C(C)(C#C)C#N | C#CC(C)(C#N)C(C)O | false | CCC(C)(CC)C(C)C | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
62,958 | 2.13858 | 1.83302 | 1.4477 | 0.8575 | 78.46 | -0.2418 | 0.0777 | 0.3195 | 1,029.9168 | 0.169328 | -403.085526 | -403.076833 | -403.075889 | -403.1182 | 33.97 | CC1(C)N2CC2C11OC1 | CC1(C)N2CC2C12CO2 | false | CC1(C)C2CC2C12CC2 | C1C2N1CC21CO1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
129,373 | 2.78179 | 1.59252 | 1.0143 | 8.8417 | 70.63 | -0.2208 | -0.0408 | 0.18 | 1,073.5472 | 0.102673 | -466.193449 | -466.185324 | -466.18438 | -466.225933 | 30.534 | NC(=[NH2+])C1=C(O)N=N[N-]1 | NC(=[NH2+])c1[n-]nnc1O | false | CC(C)C1CCCC1C | c1c[n-]nn1 | 127.107 | 27.2386 | -3.3962 | 3 | 3 |
81,465 | 2.96519 | 1.5785 | 1.41944 | 2.517 | 77.37 | -0.2195 | 0.0743 | 0.2938 | 1,001.4123 | 0.173644 | -403.103788 | -403.096504 | -403.09556 | -403.134902 | 30.526 | OC1C2CC1N1CC1C2 | OC1C2CC3CN3C1C2 | false | CC1C2CC3CC3C1C2 | C1C2CC1N1CC1C2 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
18,029 | 4.05677 | 1.94004 | 1.4195 | 1.4368 | 74.67 | -0.2335 | 0.0228 | 0.2563 | 891.0574 | 0.156231 | -347.790552 | -347.78389 | -347.782946 | -347.821135 | 26.597 | C1CC2=CCOCC12 | C1=C2CCC2COC1 | false | C1CCC2CCC2C1 | C1=C2CCC2COC1 | 110.156 | 31.626 | 1.353 | 1 | 0 |
28,234 | 4.9653 | 1.24343 | 1.01003 | 1.9605 | 69.46 | -0.1613 | 0.0384 | 0.1997 | 1,110.0587 | 0.114829 | -453.931645 | -453.924082 | -453.923138 | -453.963621 | 28.71 | NC1=CC2=C(N1)OCO2 | Nc1cc2c([nH]1)OCO2 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)OCO2 | 126.115 | 31.3281 | 0.3256 | 3 | 2 |
25,376 | 6.55792 | 0.85477 | 0.75621 | 2.4817 | 82.08 | -0.25 | -0.0844 | 0.1655 | 1,378.6633 | 0.101331 | -436.751288 | -436.743548 | -436.742604 | -436.78394 | 27.804 | O=CC1=CC=C(N1)C=O | O=Cc1ccc(C=O)[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 123.111 | 31.5677 | 0.6397 | 2 | 1 |
45,182 | 2.89087 | 1.9002 | 1.62554 | 3.0149 | 66.97 | -0.2313 | -0.0254 | 0.2059 | 861.0864 | 0.126981 | -437.856012 | -437.84977 | -437.848826 | -437.886595 | 25.735 | O=C1CC2OC3C2NC13 | O=C1CC2OC3C1NC23 | false | CC1CC2CC3C1CC23 | O=C1CC2OC3C1NC23 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
89,504 | 2.84442 | 1.52235 | 1.24096 | 1.8349 | 78.4 | -0.2276 | -0.0034 | 0.2242 | 1,065.9177 | 0.158589 | -422.993292 | -422.984952 | -422.984007 | -423.025699 | 32.687 | CC12CC(O)C1=CCO2 | CC12CC(O)C1=CCO2 | true | CC1CC2(C)CCCC12 | C1=C2CCC2OC1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
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