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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
81,195 | 3.14573 | 1.55187 | 1.42357 | 2.4521 | 77.21 | -0.2294 | 0.0018 | 0.2312 | 977.0663 | 0.150137 | -401.851768 | -401.845056 | -401.844112 | -401.882436 | 28.62 | OC1C2NC11C=CCC21 | OC1C2NC13C=CCC23 | false | CC1C2CC13CCCC23 | C1=CC23CC(N2)C3C1 | 123.155 | 32.9085 | -0.3524 | 2 | 2 |
97,570 | 2.87881 | 0.78321 | 0.68268 | 4.4783 | 77.79 | -0.2462 | 0.0135 | 0.2597 | 1,691.9245 | 0.145473 | -439.094334 | -439.083897 | -439.082952 | -439.131921 | 36.608 | CCC#CC(O)C(N)=O | CCC#CC(O)C(N)=O | true | CCCCC(C)C(C)C | 127.143 | 33.2682 | -0.754 | 2 | 2 | |
12,307 | 2.98018 | 2.20227 | 1.3354 | 4.9761 | 61.78 | -0.2346 | -0.0804 | 0.1543 | 879.4472 | 0.119682 | -399.819729 | -399.812549 | -399.811605 | -399.851786 | 26.389 | O=C1CCNCC1=O | O=C1CCNCC1=O | true | CC1CCCCC1C | O=C1CCNCC1=O | 113.116 | 27.5007 | -0.8821 | 3 | 1 |
129,279 | 3.33062 | 1.6761 | 1.13708 | 5.2601 | 68.5 | -0.2119 | 0.0352 | 0.2472 | 1,004.2964 | 0.116146 | -450.117299 | -450.110263 | -450.109319 | -450.148945 | 26.74 | N=C1ON=C2NCCN12 | N=c1onc2n1CCN2 | false | CC1CCC2CCCC12 | N=c1onc2n1CCN2 | 126.119 | 28.8374 | -0.61893 | 5 | 2 |
58,445 | 2.43182 | 1.62796 | 1.20676 | 1.7178 | 70.78 | -0.2346 | 0.0589 | 0.2935 | 1,078.6538 | 0.157881 | -460.102121 | -460.093432 | -460.092487 | -460.135043 | 34.109 | CC(O)C1(O)C2COC12 | CC(O)C1(O)C2COC21 | false | CC(C)C1(C)C2CCC21 | C1OC2CC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
55,651 | 3.05736 | 0.98648 | 0.90243 | 2.8953 | 76.92 | -0.2501 | -0.0384 | 0.2116 | 1,378.4799 | 0.166437 | -440.334997 | -440.32391 | -440.322966 | -440.371964 | 38.685 | CC(=O)NC(C)(C)C=O | CC(=O)NC(C)(C)C=O | true | CCC(C)(C)CC(C)C | 129.159 | 33.9597 | 0.1 | 2 | 1 | |
6,106 | 3.93372 | 0.90053 | 0.87221 | 0.9132 | 82.96 | -0.2464 | 0.0858 | 0.3322 | 1,511.0854 | 0.220197 | -351.418315 | -351.407434 | -351.40649 | -351.454751 | 38.956 | CC(C)COC(C)C | CC(C)COC(C)C | true | CC(C)CCC(C)C | 116.204 | 35.926 | 2.0674 | 1 | 0 | |
15,575 | 3.6246 | 1.84889 | 1.2841 | 5.1878 | 68.47 | -0.2167 | -0.0386 | 0.1781 | 902.4347 | 0.120038 | -399.821603 | -399.814226 | -399.813281 | -399.853482 | 27.09 | OC1CNC=C1C=O | O=CC1=CNCC1O | false | CCC1CCCC1C | C1=CNCC1 | 113.116 | 28.1565 | -0.9667 | 3 | 2 |
9,162 | 6.79483 | 0.75787 | 0.70577 | 3.0168 | 71.42 | -0.2773 | -0.0821 | 0.1952 | 1,534.4495 | 0.103533 | -382.533624 | -382.524491 | -382.523546 | -382.569003 | 29.561 | CCC(=O)C#CC=O | CCC(=O)C#CC=O | true | CCCCC(C)CC | 110.112 | 29.138 | 0.1678 | 2 | 0 | |
64,902 | 2.01319 | 1.73672 | 1.11032 | 5.2266 | 76.63 | -0.2452 | 0.0132 | 0.2584 | 1,101.0751 | 0.122937 | -396.876498 | -396.867144 | -396.866199 | -396.910053 | 35.214 | NC1(CC1(N)C#N)C#C | C#CC1(N)CC1(N)C#N | false | CCC1(C)CC1(C)CC | C1CC1 | 121.143 | 32.8998 | -1.05812 | 3 | 2 |
71,812 | 3.46216 | 1.65847 | 1.58506 | 1.228 | 74.17 | -0.2035 | 0.0626 | 0.2661 | 924.7402 | 0.148829 | -401.87351 | -401.8667 | -401.865756 | -401.904269 | 28.385 | CC12OC3C4CN4C1C23 | CC12OC3C4CN4C1C32 | false | CC12CC3C4CC4C1C32 | C1C2C3OC4C3C4N12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
85,372 | 2.18299 | 1.74592 | 1.13196 | 3.6789 | 79.38 | -0.245 | -0.0811 | 0.1639 | 1,080.6613 | 0.137024 | -421.850621 | -421.842496 | -421.841552 | -421.883887 | 30.628 | OC1CC(=O)C=CC=C1 | O=C1C=CC=CC(O)C1 | false | CC1CCCCC(C)C1 | O=C1C=CC=CCC1 | 124.139 | 33.9108 | 0.4325 | 2 | 1 |
33,477 | 2.20717 | 1.72583 | 1.17632 | 1.9817 | 80.86 | -0.2389 | 0.0298 | 0.2688 | 1,067.2455 | 0.122162 | -363.485167 | -363.47679 | -363.475846 | -363.517828 | 32.546 | C#CC1(CC2NC12)C#C | C#CC1(C#C)CC2NC21 | false | CCC1(CC)CC2CC21 | C1CC2NC12 | 117.151 | 35.4277 | -0.0167 | 1 | 1 |
58,181 | 2.00472 | 1.39684 | 1.02349 | 2.0158 | 72.6 | -0.2504 | -0.0954 | 0.155 | 1,243.8825 | 0.155125 | -460.18577 | -460.17523 | -460.174285 | -460.221852 | 36.983 | CC(O)C(C)C(=O)C=O | CC(O)C(C)C(=O)C=O | true | CCC(C)C(C)C(C)C | 130.143 | 31.9158 | -0.2287 | 3 | 1 | |
60,784 | 2.43627 | 1.2615 | 0.97815 | 2.0026 | 73.3 | -0.2643 | -0.048 | 0.2162 | 1,201.6893 | 0.107521 | -420.551118 | -420.541415 | -420.540471 | -420.585962 | 34.613 | OC(C=O)C(C#C)C#C | C#CC(C#C)C(O)C=O | false | CCC(C)C(CC)CC | 122.123 | 33.2268 | -0.5712 | 2 | 1 | |
81,648 | 2.77483 | 1.58013 | 1.30626 | 0.5546 | 89.09 | -0.2046 | -0.0268 | 0.1779 | 1,077.694 | 0.185593 | -349.958248 | -349.950591 | -349.949647 | -349.98976 | 31.663 | CC1C2CC1C=CC=C2 | CC1C2C=CC=CC1C2 | false | CC1C2CCCCC1C2 | C1=CC2CC(C=C1)C2 | 120.195 | 39.041 | 2.3846 | 0 | 0 |
133,678 | 3.30039 | 0.95638 | 0.87182 | 3.0045 | 51.5 | -0.314 | 0.0182 | 0.3321 | 1,246.978 | 0.084429 | -584.263507 | -584.25472 | -584.253776 | -584.297939 | 30.632 | OC(CC#N)C(F)(F)F | N#CCC(O)C(F)(F)F | false | CCCC(C)C(C)(C)C | 139.076 | 22.2918 | 0.82328 | 2 | 1 | |
66,803 | 3.64375 | 1.8019 | 1.78773 | 1.6955 | 76.56 | -0.2357 | 0.072 | 0.3076 | 862.6121 | 0.149971 | -364.743549 | -364.73734 | -364.736396 | -364.773724 | 26.64 | CC12C3C1N1C4C1C2C34 | CC12C3C4C5C3N5C1C42 | false | CC12C3C4C5C4C1C2C53 | C12C3C4C1C1C4N1C23 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
23,047 | 2.85516 | 1.26161 | 1.02139 | 1.6673 | 76.54 | -0.2421 | -0.0088 | 0.2333 | 1,202.6475 | 0.146542 | -439.011288 | -439.002649 | -439.001705 | -439.045435 | 31.802 | ON=C1CCC11CCO1 | ON=C1CCC12CCO2 | false | CCC1CCC12CCC2 | N=C1CCC12CCO2 | 127.143 | 31.7555 | 0.7695 | 3 | 1 |
31,410 | 2.98017 | 1.26578 | 0.89395 | 5.343 | 81.28 | -0.1987 | -0.0106 | 0.1881 | 1,258.8879 | 0.138193 | -418.081987 | -418.073652 | -418.072708 | -418.114884 | 31.438 | CNC1=CC(=O)NC=C1 | CNc1cc[nH]c(=O)c1 | false | CCC1CCCC(C)C1 | O=c1cccc[nH]1 | 124.143 | 36.6094 | 0.4166 | 2 | 2 |
54,000 | 3.4478 | 0.91412 | 0.76991 | 2.0743 | 84.79 | -0.2247 | -0.0494 | 0.1753 | 1,497.8689 | 0.157593 | -419.223603 | -419.213769 | -419.212825 | -419.259437 | 35.577 | CC(=O)C(N)=NC1CC1 | CC(=O)C(N)=NC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 126.159 | 35.3254 | 0.095 | 2 | 1 |
39,265 | 2.36233 | 2.14808 | 1.51624 | 1.3746 | 80.9 | -0.2347 | 0.0833 | 0.3181 | 959.0334 | 0.186692 | -387.078605 | -387.071732 | -387.070788 | -387.109316 | 29.776 | C1C2COC3CCC12C3 | C1CC23CC1OCC2C3 | false | C1CC2CC23CCC1C3 | C1CC23CC1OCC2C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
4,692 | 6.50753 | 1.35605 | 1.12543 | 4.1292 | 73.71 | -0.1961 | -0.007 | 0.1891 | 987.9533 | 0.096723 | -357.644745 | -357.637452 | -357.636508 | -357.676019 | 27.297 | NC1=CN=C(N1)C#C | C#Cc1ncc(N)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 107.116 | 30.9351 | -0.0268 | 2 | 2 |
54,598 | 2.78774 | 1.563 | 1.17859 | 3.8391 | 68.34 | -0.2323 | 0.0136 | 0.2458 | 1,045.7461 | 0.137201 | -455.128723 | -455.120664 | -455.119719 | -455.161635 | 30.494 | NC(=O)C12COC1CN2 | NC(=O)C12COC1CN2 | true | CC(C)C12CCC1CC2 | C1OC2CNC12 | 128.131 | 29.6681 | -1.7875 | 3 | 2 |
17,997 | 3.93669 | 1.70815 | 1.54317 | 1.5916 | 67.55 | -0.2217 | -0.032 | 0.1897 | 875.4643 | 0.142499 | -363.818863 | -363.811676 | -363.810732 | -363.850875 | 26.656 | O=CC1CC2CCN12 | O=CC1CC2CCN12 | true | CCC1CC2CCC12 | C1CN2CCC12 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
93,148 | 2.54304 | 1.54282 | 1.04899 | 2.3293 | 81.41 | -0.2382 | -0.0057 | 0.2326 | 1,174.1865 | 0.171741 | -403.14764 | -403.139114 | -403.13817 | -403.180532 | 32.888 | CC1CC=CCN=CO1 | CC1CC=CCN=CO1 | true | CC1CCCCCCC1 | C1=CCN=COCC1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
76,482 | 3.31822 | 1.04348 | 1.00713 | 4.0794 | 69.78 | -0.2398 | -0.0205 | 0.2193 | 1,221.882 | 0.1333 | -458.937709 | -458.928969 | -458.928025 | -458.971487 | 32.885 | OC1C(O)C11CC(=O)C1 | O=C1CC2(C1)C(O)C2O | false | CC1CC2(C1)C(C)C2C | O=C1CC2(CC2)C1 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
108,395 | 2.31574 | 1.36626 | 1.08219 | 1.2551 | 81.96 | -0.2459 | 0.0442 | 0.2901 | 1,191.7866 | 0.15823 | -385.822961 | -385.813987 | -385.813043 | -385.856632 | 34.19 | OCC12CCC1C2C#C | C#CC1C2CCC12CO | false | CCC1C2CCC12CC | C1CC2CC12 | 122.167 | 34.5658 | 0.6381 | 1 | 1 |
86,605 | 3.78427 | 0.982 | 0.83435 | 1.9577 | 73.28 | -0.2427 | -0.0336 | 0.2091 | 1,360.6777 | 0.14675 | -439.052008 | -439.043028 | -439.042084 | -439.086587 | 32.392 | OC1CC(C2CN2)C1=O | O=C1C(O)CC1C1CN1 | false | CC1CC(C2CC2)C1C | O=C1CCC1C1CN1 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
52,494 | 6.23353 | 0.4697 | 0.44806 | 1.6193 | 100.1 | -0.2274 | -0.0015 | 0.226 | 2,431.3951 | 0.155969 | -385.855466 | -385.844402 | -385.843458 | -385.893634 | 37.952 | CC#CC#CCC(C)O | CC#CC#CCC(C)O | true | CCCCCCC(C)C | 122.167 | 37.5238 | 0.784 | 1 | 1 | |
42,194 | 3.21687 | 1.321 | 1.03384 | 2.8992 | 77.49 | -0.2558 | -0.0568 | 0.1989 | 1,140.1091 | 0.123249 | -400.683709 | -400.675453 | -400.674509 | -400.717022 | 30.697 | O=C(C#C)C12CCC1N2 | C#CC(=O)C12CCC1N2 | false | CCC(C)C12CCC1C2 | C1CC2NC12 | 121.139 | 32.7287 | -0.3069 | 2 | 1 |
127,837 | 3.90382 | 1.1204 | 0.88001 | 1.5237 | 85.09 | -0.2285 | -0.0763 | 0.1522 | 1,296.3068 | 0.120724 | -434.027603 | -434.018292 | -434.017348 | -434.062167 | 32.473 | CN=C1C=C(C)ON=N1 | CN=c1cc(C)onn1 | false | CCC1CCCC(C)C1 | N=c1cconn1 | 125.131 | 30.522 | -0.09148 | 4 | 0 |
61,690 | 2.3688 | 1.35368 | 1.12459 | 4.5644 | 71.6 | -0.2735 | -0.0194 | 0.2541 | 1,120.2045 | 0.111555 | -412.998012 | -412.988624 | -412.98768 | -413.032092 | 33.224 | CC(NC=N)(C#N)C#N | CC(C#N)(C#N)NC=N | false | CCCC(C)(CC)CC | 122.131 | 31.5504 | -0.01107 | 3 | 2 | |
88,168 | 2.40673 | 1.4222 | 1.0773 | 1.9649 | 78.44 | -0.2449 | 0.0616 | 0.3066 | 1,211.494 | 0.181995 | -424.22647 | -424.217294 | -424.216349 | -424.260423 | 34.954 | CC1OC11CCCC1O | CC1OC12CCCC2O | false | CC1CCCC12CC2C | C1CCC2(C1)CO2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
119,780 | 3.29125 | 0.97604 | 0.93094 | 1.5373 | 76.7 | -0.2459 | 0.0157 | 0.2616 | 1,385.1893 | 0.170323 | -440.293228 | -440.283567 | -440.282623 | -440.329437 | 33.74 | COCC1=NC(C)CO1 | COCC1=NC(C)CO1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
97,607 | 2.14672 | 0.80839 | 0.61146 | 2.0592 | 80.06 | -0.2641 | 0.0105 | 0.2746 | 1,792.8029 | 0.144625 | -439.042588 | -439.031842 | -439.030898 | -439.081333 | 36.042 | CC(OC=N)C#CCO | CC(C#CCO)OC=N | false | CCCCC(C)CCC | 127.143 | 34.1925 | -0.00573 | 3 | 2 | |
9,845 | 3.16513 | 1.4071 | 1.18186 | 1.6621 | 77.78 | -0.2573 | 0.0846 | 0.3419 | 1,145.8854 | 0.198195 | -350.196553 | -350.186885 | -350.185941 | -350.230913 | 35.817 | CCC(C)C1(C)CO1 | CCC(C)C1(C)CO1 | true | CCC(C)C1(C)CC1 | C1CO1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
112,358 | 2.66455 | 1.2252 | 0.96465 | 1.6877 | 75.54 | -0.2399 | -0.0418 | 0.1982 | 1,262.1782 | 0.15757 | -423.08371 | -423.074585 | -423.073641 | -423.118606 | 33.368 | CCC1CC(=O)CC1=O | CCC1CC(=O)CC1=O | true | CCC1CC(C)CC1C | O=C1CCC(=O)C1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
578 | 12.91115 | 1.97178 | 1.85558 | 3.3988 | 52.29 | -0.2588 | 0.0211 | 0.2799 | 666.8787 | 0.107686 | -286.46722 | -286.46095 | -286.460006 | -286.497552 | 21.614 | N=COC1CC1 | N=COC1CC1 | true | CCCC1CC1 | C1CC1 | 85.106 | 22.8907 | 0.77247 | 2 | 1 |
83,217 | 2.65222 | 1.52327 | 1.28509 | 3.6466 | 74.71 | -0.2665 | 0.0358 | 0.3023 | 1,038.0864 | 0.149788 | -401.961138 | -401.953185 | -401.952241 | -401.993642 | 30.655 | OC1C2CCC(C#N)C12 | N#CC1CCC2C(O)C12 | false | CCC1CCC2C(C)C12 | C1CC2CC2C1 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
72,994 | 2.33798 | 1.55412 | 1.2439 | 2.5558 | 84.07 | -0.2457 | -0.022 | 0.2237 | 1,125.1328 | 0.180735 | -387.082556 | -387.073178 | -387.072234 | -387.116131 | 35.519 | CC12CCC1C2(C)C=O | CC1(C=O)C2CCC21C | false | CCC1(C)C2CCC21C | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
22,775 | 2.30318 | 1.11755 | 0.88247 | 1.3831 | 79.32 | -0.2465 | -0.0016 | 0.2449 | 1,390.1762 | 0.168805 | -440.232481 | -440.222511 | -440.221567 | -440.267625 | 36.485 | CCC1CC(=NO)C1O | CCC1CC(=NO)C1O | true | CCC1CC(CC)C1C | N=C1CCC1 | 129.159 | 33.6263 | 0.6074 | 3 | 2 |
25,803 | 4.08027 | 1.11027 | 0.8823 | 3.0483 | 76.76 | -0.2483 | -0.0606 | 0.1877 | 1,289.7427 | 0.123069 | -437.950904 | -437.942127 | -437.941183 | -437.985147 | 30.653 | CC(=O)C1=NC=C(C)O1 | CC(=O)c1ncc(C)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 125.127 | 31.2445 | 1.18562 | 3 | 0 |
101,971 | 1.77376 | 1.56645 | 1.14515 | 2.0625 | 76.42 | -0.2559 | -0.0609 | 0.195 | 1,160.8999 | 0.130777 | -421.803688 | -421.793485 | -421.792541 | -421.838899 | 35.785 | CCC(C=O)(C=O)C#C | C#CC(C=O)(C=O)CC | false | CCC(CC)(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
17,875 | 3.48064 | 2.16966 | 2.02912 | 3.2227 | 56.96 | -0.2309 | -0.0335 | 0.1974 | 723.3151 | 0.108242 | -419.648863 | -419.642665 | -419.64172 | -419.679128 | 23.785 | O=C1C2CC1OCO2 | O=C1C2CC1OCO2 | true | CC1C2CCCC1C2 | O=C1C2CC1OCO2 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
38,095 | 3.32897 | 1.90898 | 1.39381 | 0.9221 | 73.88 | -0.2305 | -0.0063 | 0.2243 | 899.5573 | 0.128042 | -396.93081 | -396.924493 | -396.923548 | -396.961359 | 25.612 | C1C2N=CN3C=NCC123 | C1=NCC23CC2N=CN13 | false | C1CC2CCC3CC23C1 | C1=NCC23CC2N=CN13 | 121.143 | 34.826 | -0.1167 | 3 | 0 |
88,776 | 3.65828 | 1.02643 | 0.9107 | 1.7412 | 83.63 | -0.2382 | 0.0267 | 0.2649 | 1,354.9539 | 0.182774 | -387.086844 | -387.078038 | -387.077094 | -387.121098 | 33.131 | CC1OC1C1CC=CC1 | CC1OC1C1CC=CC1 | true | CC1CC1C1CCCC1 | C1=CCC(C2CO2)C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
80,592 | 2.95502 | 1.41799 | 1.14198 | 5.0496 | 71.91 | -0.2332 | 0.0104 | 0.2436 | 1,092.7571 | 0.148554 | -439.088285 | -439.079974 | -439.07903 | -439.121588 | 31.983 | NC(=O)C1CC2C(O)C12 | NC(=O)C1CC2C(O)C12 | true | CC(C)C1CC2C(C)C12 | C1CC2CC12 | 127.143 | 30.2882 | -0.9015 | 2 | 2 |
8,643 | 2.49131 | 1.85605 | 1.45828 | 4.6391 | 62.48 | -0.3093 | -0.0307 | 0.2786 | 915.9205 | 0.104525 | -378.720472 | -378.711655 | -378.710711 | -378.753755 | 30.297 | COC(C)(C#N)C#N | COC(C)(C#N)C#N | true | CCC(C)(CC)CC | 110.116 | 26.64 | 0.43866 | 3 | 0 | |
123,006 | 4.89175 | 0.49069 | 0.46907 | 1.309 | 90.63 | -0.261 | 0.0815 | 0.3425 | 2,398.296 | 0.227406 | -389.480476 | -389.469191 | -389.468247 | -389.518313 | 40.247 | CC1CC1CCCCO | CC1CC1CCCCO | true | CCCCCC1CC1C | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
89,993 | 3.26737 | 1.1921 | 1.04997 | 1.1282 | 78.21 | -0.2467 | 0.0566 | 0.3033 | 1,218.9393 | 0.182357 | -424.199337 | -424.190347 | -424.189402 | -424.233079 | 34.698 | OC1CC2(CCC2)C1O | OC1CC2(CCC2)C1O | true | CC1CC2(CCC2)C1C | C1CC2(C1)CCC2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
102,975 | 2.44107 | 0.93095 | 0.72783 | 1.8344 | 70.01 | -0.252 | -0.0402 | 0.2118 | 1,519.2991 | 0.145724 | -476.248666 | -476.238574 | -476.237629 | -476.285395 | 34.554 | OCC(CNC=O)C=O | O=CNCC(C=O)CO | false | CCCCC(CC)CC | 131.131 | 30.7065 | -1.4602 | 3 | 2 | |
71,230 | 2.61502 | 1.74322 | 1.59074 | 0.0607 | 87.97 | -0.2585 | 0.0875 | 0.346 | 1,012.3863 | 0.209089 | -351.148992 | -351.141612 | -351.140668 | -351.179977 | 32.053 | CC12CC3C(CC13)CC2 | CC12CCC3CC1C3C2 | false | CC12CCC3CC1C3C2 | C1CC2CC3C1CC23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
65,161 | 2.74977 | 1.20774 | 1.06245 | 4.5928 | 80.59 | -0.2629 | 0.0153 | 0.2782 | 1,211.7551 | 0.159197 | -382.043863 | -382.034944 | -382.034 | -382.077797 | 33.599 | CC1(CC1)C1NC1C#N | CC1(C2NC2C#N)CC1 | false | CCC1CC1C1(C)CC1 | C1CC1C1CN1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
103,805 | 2.52789 | 1.08391 | 0.92673 | 2.5837 | 87.96 | -0.2384 | -0.0101 | 0.2283 | 1,424.5683 | 0.203047 | -388.316511 | -388.305808 | -388.304864 | -388.352305 | 39.275 | CCC1(C)CC1C(C)=O | CCC1(C)CC1C(C)=O | true | CCC1(C)CC1C(C)C | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
68,500 | 3.18907 | 1.32793 | 1.1436 | 2.2239 | 67.35 | -0.2624 | -0.0211 | 0.2413 | 1,043.4207 | 0.100183 | -436.658905 | -436.651064 | -436.650119 | -436.69133 | 29.026 | OC12CC(C1C#N)C2=O | N#CC1C2CC1(O)C2=O | false | CCC1C2CC1(C)C2C | O=C1C2CC1C2 | 123.111 | 27.1668 | -0.54012 | 3 | 1 |
59,203 | 2.93009 | 1.07271 | 1.03823 | 3.1684 | 71.79 | -0.2395 | 0.06 | 0.2995 | 1,260.8844 | 0.15717 | -460.081113 | -460.07208 | -460.071136 | -460.114862 | 34.244 | CC(O)C1C2OC1C2O | CC(O)C1C2OC1C2O | true | CC(C)C1C2CC1C2C | C1C2CC1O2 | 130.143 | 29.8386 | -0.8747 | 3 | 2 |
63,376 | 2.81808 | 1.23008 | 1.16575 | 1.7824 | 80.21 | -0.248 | 0.0101 | 0.2581 | 1,195.575 | 0.179962 | -424.242161 | -424.232405 | -424.231461 | -424.275817 | 38.172 | CC1(O)CC(C)(O)C=C1 | CC1(O)C=CC(C)(O)C1 | false | CC1(C)CCC(C)(C)C1 | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
95,822 | 2.7791 | 1.1367 | 0.87092 | 1.2091 | 89.08 | -0.2409 | 0.0811 | 0.322 | 1,443.1814 | 0.23023 | -389.504591 | -389.494896 | -389.493951 | -389.538974 | 37.526 | CC1CCC(C)COC1 | CC1CCC(C)COC1 | true | CC1CCCC(C)CC1 | C1CCCOCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
83,601 | 2.27689 | 1.72996 | 1.20101 | 0.9153 | 68.83 | -0.2511 | -0.0378 | 0.2133 | 1,057.3664 | 0.134053 | -458.94132 | -458.932708 | -458.931763 | -458.974666 | 31.748 | CC1C2OCC2(O)C1=O | CC1C(=O)C2(O)COC12 | false | CC1C(C)C2(C)CCC12 | O=C1CC2OCC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
57,652 | 3.05365 | 0.96749 | 0.94082 | 3.5679 | 76.57 | -0.2477 | -0.0247 | 0.223 | 1,356.3789 | 0.167832 | -440.25976 | -440.249819 | -440.248875 | -440.295156 | 36.124 | CC(O)(CN1CC1)C=O | CC(O)(C=O)CN1CC1 | false | CCC(C)(C)CC1CC1 | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
122,143 | 2.6349 | 0.7445 | 0.61763 | 1.0561 | 94.38 | -0.2497 | 0.0864 | 0.3361 | 1,968.8082 | 0.249455 | -390.698764 | -390.686532 | -390.685588 | -390.737638 | 42.996 | CCOCC(CC)CC | CCOCC(CC)CC | true | CCCCC(CC)CC | 130.231 | 40.565 | 2.4591 | 1 | 0 | |
88,816 | 2.83597 | 1.40921 | 1.11237 | 1.9885 | 68.33 | -0.2397 | -0.0506 | 0.1891 | 1,099.3732 | 0.134672 | -458.930765 | -458.922576 | -458.921632 | -458.963842 | 30.825 | OC1CC1C1OCC1=O | O=C1COC1C1CC1O | false | CC1CCC1C1CC1C | O=C1COC1C1CC1 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
90,593 | 2.50875 | 1.39242 | 1.06496 | 3.0085 | 82.9 | -0.2322 | -0.0149 | 0.2174 | 1,218.3138 | 0.18177 | -387.092368 | -387.083308 | -387.082364 | -387.126363 | 34.245 | CC1CC2C1C(C)C2=O | CC1CC2C(=O)C(C)C12 | false | CC1CC2C(C)C(C)C12 | O=C1CC2CCC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
106,653 | 2.71228 | 1.31512 | 1.05844 | 4.1378 | 69.46 | -0.261 | 0.0007 | 0.2617 | 1,174.7799 | 0.133822 | -458.960937 | -458.952071 | -458.951127 | -458.994627 | 32.673 | CCC12CC1(O)C(=O)O2 | CCC12CC1(O)C(=O)O2 | true | CCC12CC(C)C1(C)C2 | O=C1OC2CC12 | 128.127 | 28.6808 | -0.1732 | 3 | 1 |
280 | 5.34084 | 3.5511 | 2.16491 | 1.9354 | 48.43 | -0.2483 | -0.0515 | 0.1968 | 562.5203 | 0.09552 | -302.580808 | -302.574009 | -302.573065 | -302.611309 | 23.683 | CC(=O)C(N)=N | CC(=O)C(=N)N | false | CC(C)C(C)C | 86.094 | 22.5951 | -0.48863 | 2 | 2 | |
67,559 | 2.8891 | 1.99017 | 1.4901 | 1.5124 | 81.63 | -0.2174 | 0.0917 | 0.3091 | 947.0406 | 0.173253 | -365.931559 | -365.924647 | -365.923703 | -365.962261 | 29.646 | CC12C3CC3C3C1CN23 | CC12C3CC3C3C1CN32 | false | CC12C3CC3C3C1CC32 | C1C2C1C1C3CN1C23 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
55,121 | 2.65482 | 1.45068 | 1.11485 | 3.4747 | 80.87 | -0.2252 | 0.031 | 0.2562 | 1,166.4249 | 0.169543 | -403.152956 | -403.143588 | -403.142644 | -403.187455 | 34.393 | CC(=O)N1CC2CC12C | CC(=O)N1CC2CC21C | false | CC(C)C1CC2CC21C | C1NC2CC12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
95,947 | 2.15856 | 1.50565 | 1.40057 | 2.3243 | 70.97 | -0.2446 | -0.0304 | 0.2142 | 1,074.3967 | 0.156876 | -460.176411 | -460.167038 | -460.166094 | -460.210741 | 33.914 | CC1OCOC1(C)C=O | CC1OCOC1(C)C=O | true | CCC1(C)CCCC1C | C1COCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
102,464 | 1.90424 | 1.14609 | 0.82297 | 1.6271 | 83.06 | -0.2639 | 0.0179 | 0.2818 | 1,538.0499 | 0.203239 | -425.474588 | -425.463164 | -425.462219 | -425.512324 | 39.536 | CCC(CC)C(=O)OC | CCC(CC)C(=O)OC | true | CCC(C)C(CC)CC | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
50,350 | 3.57195 | 1.29934 | 1.22039 | 3.7958 | 72.77 | -0.2415 | 0.0288 | 0.2703 | 1,062.8373 | 0.150639 | -439.114695 | -439.107518 | -439.106574 | -439.146941 | 27.926 | O=CN1CC2CC1CO2 | O=CN1CC2CC1CO2 | true | CCC1CC2CCC1C2 | C1OC2CNC1C2 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
45,887 | 2.32542 | 1.9762 | 1.16165 | 4.3986 | 71.23 | -0.2322 | -0.0183 | 0.2139 | 1,013.7389 | 0.126232 | -437.896874 | -437.889544 | -437.8886 | -437.928872 | 28.276 | O=C1NC=CCC2OC12 | O=C1NC=CCC2OC12 | true | CC1CCCCC2CC12 | O=C1NC=CCC2OC12 | 125.127 | 30.5607 | -0.2126 | 2 | 1 |
100,620 | 2.29888 | 1.12968 | 0.89732 | 2.9828 | 78.26 | -0.2769 | 0.0094 | 0.2863 | 1,358.6277 | 0.144446 | -401.925236 | -401.914926 | -401.913982 | -401.960777 | 36.743 | CCC(O)C(C#C)C#N | C#CC(C#N)C(O)CC | false | CCC(C)C(CC)CC | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
89,799 | 3.03684 | 1.34961 | 1.10709 | 2.0406 | 81.9 | -0.2516 | 0.0797 | 0.3313 | 1,174.6086 | 0.183479 | -387.076186 | -387.068076 | -387.067132 | -387.108543 | 32.644 | CC1CC2(CO2)C2CC12 | CC1CC2(CO2)C2CC12 | true | CC1CC2(CC2)C2CC12 | C1CC2(CO2)C2CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
28,316 | 3.20586 | 1.45011 | 1.02413 | 3.4015 | 77.49 | -0.1802 | 0.0395 | 0.2197 | 1,129.7099 | 0.138182 | -417.994832 | -417.986807 | -417.985863 | -418.027253 | 30.735 | NC1=C2CCN2C=C1O | Nc1c(O)cn2c1CC2 | false | CC1CC2CCC2C1C | c1cc2n(c1)CC2 | 124.143 | 34.2132 | 0.332 | 3 | 2 |
40,464 | 4.10047 | 1.28191 | 1.20814 | 1.562 | 74.48 | -0.239 | 0.0701 | 0.3091 | 1,063.7048 | 0.148696 | -401.8507 | -401.843573 | -401.842629 | -401.882551 | 28.227 | C1OC1C12CC3C1N3C2 | C1OC1C12CC3C1N3C2 | true | C1CC1C12CC3C(C1)C32 | C1OC1C12CC3C1N3C2 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
102,823 | 2.64398 | 0.98666 | 0.78664 | 2.8102 | 80.1 | -0.2411 | -0.0192 | 0.2218 | 1,487.6279 | 0.17973 | -424.207914 | -424.197627 | -424.196682 | -424.244463 | 36.122 | COC(CC=O)C1CC1 | COC(CC=O)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
74,583 | 3.91385 | 1.36016 | 1.2312 | 1.2261 | 81.48 | -0.2131 | 0.0111 | 0.2242 | 1,093.3578 | 0.1588 | -385.861125 | -385.853165 | -385.852221 | -385.893119 | 31.611 | CC1=CC2C3C1OC23C | CC1=CC2C3C1OC23C | true | CC1CC2C3C1CC23C | C1=CC2C3OC1C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
112,420 | 2.07665 | 1.5821 | 1.00042 | 4.2854 | 64.22 | -0.2802 | 0.0337 | 0.3139 | 1,172.9007 | 0.135933 | -496.151693 | -496.14317 | -496.142226 | -496.185282 | 31.131 | CC1OC(=O)OC1CO | CC1OC(=O)OC1CO | true | CCC1CC(C)CC1C | O=C1OCCO1 | 132.115 | 27.9018 | -0.0974 | 4 | 1 |
38,395 | 3.8991 | 1.33983 | 1.32025 | 1.2338 | 78.87 | -0.2281 | 0.076 | 0.3041 | 1,039.6994 | 0.161018 | -381.971967 | -381.964825 | -381.963881 | -382.003323 | 29.348 | C1C2CC3(CC4NC34)N12 | C1C2CC3(CC4NC43)N12 | false | C1C2CC3(CC4CC43)C12 | C1C2CC3(CC4NC43)N12 | 122.171 | 33.1707 | -0.4428 | 2 | 1 |
35,611 | 2.33145 | 1.75474 | 1.19184 | 2.2168 | 79.57 | -0.2168 | 0.0169 | 0.2337 | 1,056.0726 | 0.136405 | -380.829049 | -380.821032 | -380.820087 | -380.861668 | 31.176 | C#CC1NC=NC11CC1 | C#CC1NC=NC12CC2 | false | CCC1CCCC12CC2 | C1=NC2(CC2)CN1 | 120.155 | 36.2137 | 0.1523 | 2 | 1 |
125,484 | 2.76275 | 1.70632 | 1.06168 | 2.1422 | 68.23 | -0.27 | -0.0289 | 0.241 | 1,057.329 | 0.114206 | -450.203987 | -450.19578 | -450.194836 | -450.23705 | 29.588 | CC1=NC=NN1C(N)=O | Cc1ncnn1C(N)=O | false | CC(C)C1CCCC1C | c1nc[nH]n1 | 126.119 | 29.7404 | -0.48668 | 4 | 1 |
72,694 | 2.58591 | 1.91333 | 1.59506 | 1.6918 | 81.64 | -0.2441 | 0.0877 | 0.3318 | 958.3651 | 0.184445 | -387.030162 | -387.022898 | -387.021954 | -387.061128 | 31.138 | CC12CC3CC1(CO2)C3 | CC12CC3CC1(CO2)C3 | true | CC12CCC13CC(C2)C3 | C1C2CC3(COC13)C2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
91,479 | 2.68284 | 1.68326 | 1.26572 | 2.0376 | 74.33 | -0.2472 | 0.0156 | 0.2628 | 1,010.7801 | 0.1358 | -421.767422 | -421.759731 | -421.758787 | -421.799302 | 30.919 | OC1CC2CC1(O2)C#C | C#CC12CC(CC1O)O2 | false | CCC12CC(CC1C)C2 | C1CC2CC1O2 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
14,965 | 4.09856 | 1.3741 | 1.13712 | 1.2337 | 77.81 | -0.2339 | 0.0263 | 0.2602 | 1,116.9307 | 0.178093 | -349.018141 | -349.00995 | -349.009006 | -349.05101 | 30.648 | CCC1=CCCOC1 | CCC1=CCCOC1 | true | CCC1CCCCC1 | C1=CCOCC1 | 112.172 | 33.81 | 1.7431 | 1 | 0 |
18,789 | 3.28414 | 2.24049 | 1.97724 | 0.1779 | 77.23 | -0.2543 | 0.0849 | 0.3391 | 813.7679 | 0.17942 | -311.833179 | -311.826491 | -311.825547 | -311.863532 | 27.759 | CC1C2CC3CC1C23 | CC1C2CC3CC1C32 | false | CC1C2CC3CC1C32 | C1C2CC3CC1C23 | 108.184 | 32.358 | 1.9083 | 0 | 0 |
109,722 | 1.90527 | 1.12723 | 0.84726 | 1.6954 | 92.49 | -0.2123 | 0.0429 | 0.2552 | 1,516.8975 | 0.191437 | -367.164405 | -367.153274 | -367.152329 | -367.202166 | 38.788 | CCC1C(C#CC)N1C | CC#CC1C(CC)N1C | false | CCCC1C(C)C1CC | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
47,300 | 2.79303 | 1.4295 | 1.11516 | 1.3746 | 67.06 | -0.2508 | -0.0441 | 0.2067 | 1,080.5255 | 0.124309 | -475.025156 | -475.017051 | -475.016107 | -475.058857 | 29.51 | N=C1COCC(=O)CO1 | N=C1COCC(=O)CO1 | true | CC1CCCC(C)CC1 | N=C1COCC(=O)CO1 | 129.115 | 29.5047 | -0.42043 | 4 | 1 |
95,794 | 2.26537 | 1.68956 | 1.03905 | 0.5749 | 64.64 | -0.2675 | -0.0448 | 0.2227 | 1,105.056 | 0.136018 | -496.115184 | -496.106962 | -496.106018 | -496.147807 | 31.395 | OC1COCC(O)C1=O | O=C1C(O)COCC1O | false | CC1CCCC(C)C1C | O=C1CCOCC1 | 132.115 | 27.8396 | -1.6925 | 4 | 2 |
114,043 | 2.83769 | 1.19526 | 1.03066 | 1.698 | 78.83 | -0.2289 | 0.0709 | 0.2999 | 1,282.1936 | 0.180994 | -424.191782 | -424.182329 | -424.181385 | -424.225737 | 35.881 | CCC1OC2(C)C(O)C12 | CCC1OC2(C)C(O)C12 | true | CCC1CC2(C)C(C)C12 | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
47,491 | 2.81346 | 1.41133 | 1.08158 | 2.7975 | 75.85 | -0.237 | 0.0303 | 0.2672 | 1,138.8547 | 0.162432 | -419.231278 | -419.223372 | -419.222428 | -419.263813 | 30.937 | O=C1CC2(CN2)CCN1 | O=C1CC2(CCN1)CN2 | false | CC1CCCC2(CC2)C1 | O=C1CC2(CCN1)CN2 | 126.159 | 32.9774 | -0.7616 | 2 | 2 |
98,747 | 2.47915 | 1.36629 | 1.10833 | 1.3448 | 63.24 | -0.2677 | -0.0534 | 0.2143 | 1,124.1419 | 0.109099 | -494.900482 | -494.8912 | -494.890256 | -494.936504 | 30.754 | COC(=O)C1OC1C=O | COC(=O)C1OC1C=O | true | CCC(C)C1CC1CC | C1CO1 | 130.099 | 26.741 | -0.8743 | 4 | 0 |
17,469 | 4.44592 | 1.97112 | 1.6923 | 1.3237 | 66.88 | -0.2234 | 0.068 | 0.2914 | 813.2162 | 0.143105 | -363.826137 | -363.819437 | -363.818493 | -363.856543 | 26.799 | CC12CN3CC3C1O2 | CC12CN3CC3C1O2 | true | CC12CC3CC3C1C2 | C1C2OC2C2CN12 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
80,467 | 2.52605 | 1.57193 | 1.32995 | 3.6817 | 76.34 | -0.2334 | 0.017 | 0.2504 | 1,056.6395 | 0.16017 | -419.217525 | -419.2089 | -419.207955 | -419.250674 | 31.947 | CN1C2CN(C)C(=O)C12 | CN1CC2C(C1=O)N2C | false | CC1CC2C(C)C2C1C | O=C1NCC2NC12 | 126.159 | 32.976 | -0.859 | 2 | 0 |
83,556 | 3.00597 | 1.36565 | 1.16264 | 3.3548 | 76.26 | -0.2602 | 0.0265 | 0.2867 | 1,097.8543 | 0.149205 | -401.942983 | -401.935267 | -401.934323 | -401.975073 | 29.999 | CC1C2COC1C2C#N | CC1C2COC1C2C#N | true | CCC1C2CCC1C2C | C1OC2CC1C2 | 123.155 | 31.497 | 0.79088 | 2 | 0 |
87,969 | 3.4008 | 1.00411 | 0.91996 | 1.2125 | 86.14 | -0.2505 | 0.0815 | 0.332 | 1,397.4969 | 0.206072 | -388.294568 | -388.285266 | -388.284321 | -388.328834 | 36.303 | CC1CCC2(CC2O)C1 | CC1CCC2(C1)CC2O | false | CC1CCC2(C1)CC2C | C1CCC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
113,532 | 3.80177 | 0.97837 | 0.86826 | 4.0405 | 66.85 | -0.2545 | 0.0058 | 0.2603 | 1,308.9539 | 0.123207 | -475.006034 | -474.997297 | -474.996352 | -475.040116 | 31.187 | OCC1OC11CNC1=O | O=C1NCC12OC2CO | false | CCC1CC12CCC2C | O=C1NCC12CO2 | 129.115 | 27.6995 | -1.7539 | 3 | 2 |
84,792 | 2.68677 | 1.39348 | 1.12703 | 2.2044 | 76.35 | -0.2435 | -0.011 | 0.2326 | 1,143.4491 | 0.158262 | -423.057994 | -423.048792 | -423.047848 | -423.093057 | 33.596 | CC(=O)C1CC=CC1O | CC(=O)C1CC=CC1O | true | CC(C)C1CCCC1C | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
114,142 | 4.77136 | 0.92995 | 0.87534 | 4.845 | 81.67 | -0.2575 | 0.0006 | 0.2581 | 1,367.6516 | 0.159478 | -382.044552 | -382.035812 | -382.034868 | -382.078136 | 32.697 | CCC1CC2(CN12)C#N | CCC1CC2(C#N)CN12 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
111,745 | 2.35433 | 1.30157 | 1.02166 | 4.2004 | 74.08 | -0.2418 | -0.0307 | 0.2111 | 1,209.9123 | 0.146519 | -439.035366 | -439.026453 | -439.025509 | -439.06969 | 32.292 | OCC1N2CCC12C=O | O=CC12CCN1C2CO | false | CCC1C2CCC12CC | C1CN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
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