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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
105,869 | 2.03132 | 1.4206 | 1.28606 | 1.5644 | 78.59 | -0.2478 | 0.0582 | 0.306 | 1,159.9987 | 0.181767 | -424.191554 | -424.181979 | -424.181035 | -424.225758 | 36.147 | CC1C2CC(O)C12CO | CC1C2CC(O)C12CO | true | CCC12C(C)CC1C2C | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
25,026 | 5.11778 | 0.98943 | 0.87345 | 3.9397 | 67.77 | -0.2225 | 0.0086 | 0.2311 | 1,264.5263 | 0.114351 | -453.965611 | -453.958015 | -453.957071 | -453.998394 | 28.117 | O=C1NC(=CO1)C1CN1 | O=c1[nH]c(C2CN2)co1 | false | CC1CCC(C2CC2)C1 | O=c1[nH]c(C2CN2)co1 | 126.115 | 30.0724 | -0.3878 | 3 | 2 |
95,676 | 2.90872 | 1.32287 | 1.01988 | 2.7033 | 76.01 | -0.2399 | -0.0575 | 0.1824 | 1,163.4313 | 0.149725 | -439.093119 | -439.085022 | -439.084078 | -439.126203 | 31.086 | OC1CNCC(=O)C=C1 | O=C1C=CC(O)CNC1 | false | CC1CCCC(C)CC1 | O=C1C=CCCNC1 | 127.143 | 33.0235 | -0.9242 | 3 | 2 |
89,366 | 2.65551 | 1.62205 | 1.31248 | 1.4272 | 81.89 | -0.2341 | 0.0188 | 0.2529 | 1,060.9068 | 0.184172 | -387.103034 | -387.095059 | -387.094115 | -387.134789 | 33.106 | CC12CC(O)C(C1)C=C2 | CC12C=CC(C1)C(O)C2 | false | CC1CC2(C)CCC1C2 | C1=CC2CCC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
36,993 | 3.07342 | 2.70761 | 2.46857 | 1.048 | 76.08 | -0.186 | -0.0825 | 0.1035 | 689.0248 | 0.126135 | -363.40841 | -363.403115 | -363.402171 | -363.437618 | 23.509 | C1=C2C3C4C1C1C2C3N41 | C1=C2C3C4C1C1C2C3N41 | true | C1C2C3C4C1C1C2C3C41 | C1=C2C3C4C1C1C2C3N41 | 117.151 | 31.756 | 0.2372 | 1 | 0 |
74,854 | 2.48374 | 1.82561 | 1.23305 | 1.0339 | 78.11 | -0.2343 | 0.0024 | 0.2367 | 1,037.4428 | 0.147976 | -401.911293 | -401.903491 | -401.902547 | -401.94334 | 30.618 | CC1=CC2NC2C11CO1 | CC1=CC2NC2C12CO2 | false | CC1CC2CC2C12CC2 | C1=CC2(CO2)C2NC12 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
121,519 | 5.42721 | 0.46653 | 0.43421 | 3.9256 | 87.87 | -0.2481 | -0.014 | 0.2341 | 2,493.1061 | 0.168637 | -403.165825 | -403.154513 | -403.153569 | -403.205302 | 38.104 | CCCCC#CC(N)=O | CCCCC#CC(N)=O | true | CCCCCCC(C)C | 125.171 | 36.4954 | 0.6653 | 1 | 1 | |
7,914 | 3.44258 | 1.80558 | 1.28148 | 5.9986 | 68.95 | -0.2198 | 0.0013 | 0.2211 | 937.4212 | 0.131788 | -379.979696 | -379.971898 | -379.970954 | -380.011405 | 29.762 | CC1NC(=O)C=C1N | CC1NC(=O)C=C1N | true | CC1CC(C)C(C)C1 | O=C1C=CCN1 | 112.132 | 29.8751 | -0.6527 | 2 | 2 |
88,972 | 3.2416 | 0.92434 | 0.86478 | 2.631 | 78.52 | -0.2481 | 0.0721 | 0.3202 | 1,429.5351 | 0.180798 | -424.186694 | -424.177077 | -424.176133 | -424.221653 | 36.711 | OC1CC1CC1(O)CC1 | OC1CC1CC1(O)CC1 | true | CC1CC1CC1(C)CC1 | C1CC1CC1CC1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
133,747 | 2.31412 | 1.2558 | 1.20881 | 2.4102 | 64.15 | -0.2293 | 0.0756 | 0.3049 | 1,155.0412 | 0.153622 | -550.716301 | -550.706199 | -550.705254 | -550.751009 | 37.167 | CNC(C)(C)C(F)(F)F | CNC(C)(C)C(F)(F)F | true | CCC(C)(C)C(C)(C)C | 141.136 | 29.1937 | 1.5467 | 1 | 1 | |
78,825 | 3.72589 | 1.31542 | 1.14957 | 0.6601 | 82.35 | -0.2086 | 0.0544 | 0.263 | 1,101.5949 | 0.146983 | -364.699976 | -364.69213 | -364.691185 | -364.732024 | 31.211 | CN1C2C3C2C1C3C#C | C#CC1C2C3C1N(C)C23 | false | CCC1C2C(C)C3C1C23 | C1C2NC3C1C23 | 119.167 | 34.642 | 0.178 | 1 | 0 |
28,506 | 3.12113 | 1.42594 | 0.98544 | 3.1648 | 77.88 | -0.2079 | -0.0241 | 0.1838 | 1,148.2376 | 0.125828 | -434.142323 | -434.134294 | -434.13335 | -434.174497 | 31.219 | CC1=NC=C(O)N=C1N | Cc1ncc(O)nc1N | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 125.131 | 32.8462 | 0.07282 | 4 | 2 |
43,693 | 6.69794 | 0.6622 | 0.6407 | 3.0122 | 71.24 | -0.2573 | -0.0356 | 0.2216 | 1,651.8361 | 0.121806 | -437.886594 | -437.877754 | -437.87681 | -437.921607 | 31.074 | O=C1CC(C1)OCC#N | N#CCOC1CC(=O)C1 | false | CCCCC1CC(C)C1 | O=C1CCC1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
51,469 | 2.82899 | 1.16353 | 1.05611 | 2.6489 | 81.94 | -0.2426 | -0.0171 | 0.2255 | 1,242.9784 | 0.183514 | -387.100214 | -387.091446 | -387.090502 | -387.135426 | 32.383 | O=CCC1C2CCCC12 | O=CCC1C2CCCC12 | true | CCCC1C2CCCC12 | C1CC2CC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
21,675 | 5.74864 | 1.6796 | 1.30376 | 5.1377 | 62.41 | -0.2364 | -0.0891 | 0.1473 | 856.7624 | 0.084654 | -410.808936 | -410.802226 | -410.801282 | -410.840368 | 24.859 | NC1=NOC(=N)N=C1 | N=c1ncc(N)no1 | false | CC1CCC(C)CC1 | N=c1nccno1 | 112.092 | 24.5651 | -0.86873 | 5 | 2 |
97,322 | 4.78537 | 0.75344 | 0.6562 | 2.447 | 72.94 | -0.2597 | -0.0856 | 0.1741 | 1,678.5696 | 0.119859 | -475.060832 | -475.050706 | -475.049762 | -475.097606 | 33.569 | CN=COC(=O)C(C)=O | CN=COC(=O)C(C)=O | true | CCCCC(C)C(C)C | 129.115 | 31.189 | -0.2233 | 4 | 0 | |
53,130 | 3.58487 | 1.03842 | 0.91445 | 0.1478 | 88.73 | -0.2068 | 0.0489 | 0.2558 | 1,349.8422 | 0.158456 | -348.651226 | -348.642569 | -348.641624 | -348.686634 | 32.48 | CC#CC1C2C3CC3C12 | CC#CC1C2C3CC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1CC21 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
24,784 | 2.5695 | 2.05705 | 1.15929 | 3.095 | 74.41 | -0.2383 | -0.0365 | 0.2018 | 989.376 | 0.116045 | -416.86436 | -416.857662 | -416.856718 | -416.895533 | 25.81 | O=C1C=CN=C2CCN12 | O=c1ccnc2n1CC2 | false | CC1CCCC2CCC12 | O=c1ccnc2n1CC2 | 122.127 | 32.201 | -0.2006 | 3 | 0 |
110,598 | 3.58042 | 1.01287 | 0.99034 | 1.1722 | 82.73 | -0.2036 | 0.0768 | 0.2804 | 1,319.4297 | 0.181666 | -387.004724 | -386.995797 | -386.994852 | -387.038303 | 34.817 | CC12CC1C1C(CO)C21 | CC12CC1C1C(CO)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1C1CC21 | 124.183 | 33.7698 | 0.8807 | 1 | 1 |
97,034 | 3.14118 | 1.29532 | 0.93383 | 3.3164 | 77.71 | -0.2308 | 0.0103 | 0.2411 | 1,236.7955 | 0.148126 | -435.331142 | -435.32168 | -435.320736 | -435.366034 | 32.986 | CN=C1CNC(=O)N1C | CN=C1CNC(=O)N1C | true | CCC1CCC(C)C1C | N=C1CNC(=O)N1 | 127.147 | 34.5207 | -0.3303 | 2 | 1 |
127,171 | 4.32984 | 1.13797 | 0.90626 | 2.0527 | 71.76 | -0.2349 | -0.0257 | 0.2092 | 1,206.7345 | 0.114133 | -450.128122 | -450.12009 | -450.119146 | -450.16139 | 28.345 | CN(C=N)C1=NOC=N1 | CN(C=N)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 126.119 | 31.4847 | 0.11287 | 4 | 1 |
10,658 | 2.86009 | 1.81283 | 1.37368 | 2.844 | 65.98 | -0.2445 | -0.0354 | 0.2091 | 945.1699 | 0.140172 | -400.970898 | -400.962272 | -400.961328 | -401.004018 | 31.032 | CN1CC1(CO)C=O | CN1CC1(C=O)CO | false | CCC1(CC)CC1C | C1CN1 | 115.132 | 28.5108 | -1.1382 | 3 | 1 |
82,426 | 2.70877 | 1.62318 | 1.25117 | 2.7406 | 71.17 | -0.2315 | 0.0171 | 0.2486 | 1,027.554 | 0.15025 | -439.105863 | -439.097994 | -439.09705 | -439.138354 | 30.759 | OC1C2CC2CNC1=O | O=C1NCC2CC2C1O | false | CC1CCC2CC2C1C | O=C1CC2CC2CN1 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
19,960 | 3.5167 | 1.89496 | 1.4636 | 2.578 | 65.31 | -0.2216 | 0.0259 | 0.2475 | 871.8315 | 0.131404 | -379.902545 | -379.895093 | -379.894149 | -379.934731 | 27.145 | O=C1NCC1N1CC1 | O=C1NCC1N1CC1 | true | CC1CCC1C1CC1 | O=C1NCC1N1CC1 | 112.132 | 28.3707 | -1.1996 | 2 | 1 |
90,409 | 2.27655 | 1.52142 | 1.28224 | 1.1959 | 79.03 | -0.2198 | 0.0619 | 0.2817 | 1,131.6807 | 0.179661 | -424.186244 | -424.176539 | -424.175595 | -424.219714 | 37.376 | CC1OC2C(C)(C)C12O | CC1OC2C(C)(C)C12O | true | CC1CC2C(C)(C)C12C | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
108,097 | 2.54887 | 1.46161 | 1.20646 | 3.2968 | 71.54 | -0.2159 | 0.0625 | 0.2784 | 1,083.4415 | 0.147924 | -438.992609 | -438.984399 | -438.983455 | -439.025366 | 31.833 | OCC12CC3NC1C23O | OCC12CC3NC1C32O | false | CCC12CC3CC1C32C | C1C2NC3C1C23 | 127.143 | 29.7973 | -1.5461 | 3 | 3 |
62,194 | 5.21044 | 0.56764 | 0.52865 | 2.2395 | 83.02 | -0.2653 | 0.0248 | 0.2901 | 1,999.81 | 0.157795 | -382.048037 | -382.037592 | -382.036648 | -382.084478 | 36.922 | NC(CCCC#C)C#N | C#CCCCC(N)C#N | false | CCCCCC(C)CC | 122.171 | 36.2724 | 0.64078 | 2 | 1 | |
18,476 | 3.2266 | 1.57764 | 1.38146 | 1.4289 | 74.76 | -0.2483 | 0.0728 | 0.3211 | 1,012.6038 | 0.177186 | -348.974206 | -348.96593 | -348.964986 | -349.006818 | 31.652 | CCC1C2CC(O)C12 | CCC1C2CC(O)C12 | true | CCC1C2CC(C)C12 | C1CC2CC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
77,603 | 1.84037 | 1.66028 | 1.63507 | 1.335 | 83.31 | -0.223 | 0.0203 | 0.2433 | 1,072.0109 | 0.181317 | -387.092595 | -387.083349 | -387.082405 | -387.125598 | 36.073 | CC1C2(C)CC=CC12O | CC1C2(O)C=CCC12C | false | CC1C2(C)CCCC12C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
25,815 | 4.00873 | 1.07734 | 0.85198 | 6.5927 | 86.96 | -0.181 | -0.0341 | 0.1468 | 1,280.2421 | 0.126266 | -434.12012 | -434.111653 | -434.110709 | -434.153152 | 32.358 | NC(=[NH2+])C1=CC=C([O-])N1 | NC(=[NH2+])c1ccc([O-])[nH]1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 125.131 | 30.4605 | -2.4473 | 1 | 3 |
72,474 | 2.68391 | 1.87134 | 1.52464 | 1.53 | 75.01 | -0.2394 | 0.0111 | 0.2505 | 955.2608 | 0.160834 | -423.047636 | -423.040235 | -423.039291 | -423.078968 | 30.179 | CC12OCC(CC=C1)O2 | CC12C=CCC(CO1)O2 | false | CC12CCCC(CC1)C2 | C1=CC2OCC(C1)O2 | 126.155 | 32.987 | 1.0779 | 2 | 0 |
53,657 | 5.42512 | 0.53327 | 0.50775 | 3.9794 | 87.36 | -0.2395 | 0.0279 | 0.2674 | 2,167.9539 | 0.168464 | -403.153329 | -403.142171 | -403.141226 | -403.192643 | 37.052 | CC#CCCN(C)C=O | CC#CCCN(C)C=O | true | CCCCCC(C)CC | 125.171 | 36.761 | 0.488 | 1 | 0 | |
89,982 | 2.66565 | 1.26547 | 1.13968 | 1.3909 | 85.03 | -0.2441 | 0.0651 | 0.3092 | 1,231.5604 | 0.205771 | -388.272737 | -388.263434 | -388.26249 | -388.306512 | 36.208 | CC1CC2(CCC2)C1O | CC1CC2(CCC2)C1O | true | CC1CC2(CCC2)C1C | C1CC2(C1)CCC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
95,926 | 1.88513 | 1.62225 | 1.46746 | 3.4022 | 82.21 | -0.2301 | 0.0386 | 0.2687 | 1,102.0471 | 0.182978 | -383.29413 | -383.284573 | -383.283629 | -383.328647 | 35.291 | CN1CCCC1(C)C#N | CN1CCCC1(C)C#N | true | CCC1(C)CCCC1C | C1CCNC1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
83,954 | 2.29537 | 1.72253 | 1.442 | 1.6828 | 70.14 | -0.2378 | 0.0617 | 0.2995 | 1,007.6905 | 0.159779 | -460.129043 | -460.120854 | -460.11991 | -460.161314 | 31.834 | CC1C2OCOC1C2O | CC1C2OCOC1C2O | true | CC1C2CCCC1C2C | C1OC2CC(C2)O1 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
81,826 | 2.11672 | 1.71271 | 1.1514 | 1.9644 | 81.53 | -0.2445 | 0.0448 | 0.2893 | 1,135.5152 | 0.156322 | -385.829661 | -385.820397 | -385.819453 | -385.863247 | 35.07 | CC1C2OC2(C)C1C#C | C#CC1C(C)C2OC12C | false | CCC1C(C)C2CC12C | C1CC2OC12 | 122.167 | 34.765 | 1.043 | 1 | 0 |
48,543 | 2.97626 | 1.54066 | 1.5061 | 2.3648 | 69.1 | -0.2279 | -0.0421 | 0.1858 | 941.1006 | 0.124472 | -437.809119 | -437.802099 | -437.801155 | -437.840944 | 26.912 | O=CC12C3CN1CC2O3 | O=CC12C3CN1CC2O3 | true | CCC12C3CC1CC2C3 | C1C2OC3CN1C23 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
45,429 | 2.38348 | 1.62232 | 1.58951 | 3.0537 | 80.19 | -0.2283 | -0.0066 | 0.2216 | 1,011.2568 | 0.18662 | -387.146126 | -387.138599 | -387.137655 | -387.178279 | 30.374 | O=C1CC2CCC1CC2 | O=C1CC2CCC1CC2 | true | CC1CC2CCC1CC2 | O=C1CC2CCC1CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
104,235 | 2.22673 | 1.43096 | 1.07609 | 1.5327 | 71.03 | -0.2538 | 0.0149 | 0.2687 | 1,184.0328 | 0.146412 | -476.207332 | -476.197907 | -476.196962 | -476.241909 | 33.813 | CN=C1OCC1(O)CO | CN=C1OCC1(O)CO | true | CCC1CCC1(C)CC | N=C1CCO1 | 131.131 | 31.3466 | -1.2317 | 4 | 2 |
11,907 | 4.85659 | 1.47212 | 1.28695 | 1.3992 | 67.06 | -0.2539 | -0.0032 | 0.2507 | 947.6306 | 0.130566 | -383.725265 | -383.718068 | -383.717124 | -383.757234 | 27.529 | OC1CC2(CO2)C=C1 | OC1C=CC2(CO2)C1 | false | CC1CCC2(CC2)C1 | C1=CC2(CC1)CO2 | 112.128 | 28.4468 | 0.0762 | 2 | 1 |
37,581 | 2.92234 | 2.51462 | 1.92774 | 1.409 | 71.99 | -0.2139 | 0.0733 | 0.2872 | 776.0901 | 0.1399 | -384.612346 | -384.606997 | -384.606053 | -384.641622 | 24.374 | O1C2C3C2C2C4C1C4C32 | O1C2C3C2C2C4C1C4C32 | true | C1C2C3C2C2C4C1C4C32 | O1C2C3C2C2C4C1C4C32 | 120.151 | 29.601 | 0.5054 | 1 | 0 |
28,697 | 3.70438 | 1.04304 | 0.84736 | 1.7988 | 72.92 | -0.2029 | 0.0371 | 0.24 | 1,294.7867 | 0.112997 | -416.816613 | -416.808332 | -416.807387 | -416.850109 | 30.863 | OC1=NC=C(CC#C)N1 | C#CCc1cnc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 122.127 | 32.7895 | 0.291 | 2 | 2 |
64,814 | 3.62135 | 1.02976 | 0.98407 | 3.8783 | 76.32 | -0.2465 | 0.0335 | 0.28 | 1,265.8544 | 0.158965 | -419.202501 | -419.19358 | -419.192636 | -419.236911 | 33.518 | CC1(CC(=O)N1)C1CN1 | CC1(C2CN2)CC(=O)N1 | false | CC1CC(C)(C2CC2)C1 | O=C1CC(C2CN2)N1 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
92,021 | 2.88598 | 1.61251 | 1.22235 | 3.1933 | 73.74 | -0.2637 | 0.0636 | 0.3273 | 1,054.2802 | 0.160278 | -423.000209 | -422.992604 | -422.99166 | -423.03209 | 30.217 | CC1CC2OC2C2OC12 | CC1CC2OC2C2OC12 | true | CC1CC2CC2C2CC12 | C1CC2OC2C2OC12 | 126.155 | 31.103 | 0.561 | 2 | 0 |
28,714 | 5.71419 | 0.94655 | 0.81617 | 4.9284 | 73.53 | -0.2194 | -0.0144 | 0.2051 | 1,345.6007 | 0.112824 | -454.005329 | -453.997019 | -453.996075 | -454.039194 | 29.253 | CC1=CN=C(NC=O)O1 | Cc1cnc(NC=O)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 126.115 | 30.9267 | 0.55132 | 3 | 1 |
73,306 | 3.2238 | 1.53505 | 1.33053 | 0.5389 | 73.86 | -0.2153 | 0.0702 | 0.2855 | 1,020.5964 | 0.158963 | -422.996367 | -422.988478 | -422.987534 | -423.028015 | 32.117 | CC12CCC3(O)C(O1)C23 | CC12CCC3(O)C(O1)C23 | true | CC12CCC3(C)C(C1)C23 | C1CC2C3OC1C23 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
7,184 | 3.24397 | 1.10436 | 0.9606 | 2.279 | 69.57 | -0.2419 | -0.0325 | 0.2094 | 1,252.2392 | 0.163207 | -402.182386 | -402.172963 | -402.172019 | -402.217306 | 33.007 | CN(CCO)CC=O | CN(CC=O)CCO | false | CCCC(C)CCC | 117.148 | 30.6468 | -0.8906 | 3 | 1 | |
28,959 | 2.92967 | 1.53815 | 1.01489 | 2.3527 | 88.62 | -0.2386 | -0.0413 | 0.1973 | 1,126.7854 | 0.124792 | -363.647017 | -363.638971 | -363.638027 | -363.679651 | 30.333 | CC1=CC=CN=C1C#C | C#Cc1ncccc1C | false | CCC1CCCCC1C | c1ccncc1 | 117.151 | 36.909 | 1.37132 | 1 | 0 |
130,377 | 7.12672 | 0.8444 | 0.75495 | 14.7548 | 76.64 | -0.1517 | -0.0825 | 0.0692 | 1,406.4803 | 0.102277 | -466.13463 | -466.12658 | -466.125636 | -466.167732 | 29.39 | NC=[NH+]C1=NOC(=N)[N-]1 | N=c1[n-]c([NH+]=CN)no1 | false | CCCC1CCC(C)C1 | N=c1[n-]cno1 | 127.107 | 26.5518 | -3.18963 | 3 | 3 |
69,165 | 2.16794 | 1.70321 | 1.39231 | 2.7375 | 72.95 | -0.2338 | -0.0208 | 0.213 | 1,032.2679 | 0.144966 | -439.060263 | -439.051 | -439.050056 | -439.093718 | 34.719 | CC12NC1C(=O)C2(C)O | CC1(O)C(=O)C2NC21C | false | CC1C2CC2(C)C1(C)C | O=C1CC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
57,503 | 3.04011 | 0.92546 | 0.84661 | 3.6006 | 80.75 | -0.2912 | -0.0851 | 0.2061 | 1,446.0606 | 0.16722 | -403.182934 | -403.172464 | -403.17152 | -403.218451 | 37.979 | CC(C)(C)CC(=O)C#N | CC(C)(C)CC(=O)C#N | true | CCC(C)CC(C)(C)C | 125.171 | 34.692 | 1.51528 | 2 | 0 | |
50,195 | 2.85354 | 1.44879 | 1.21972 | 4.3926 | 68.92 | -0.2469 | -0.0389 | 0.208 | 1,034.1571 | 0.124645 | -437.897354 | -437.889711 | -437.888767 | -437.929989 | 28.491 | O=CC1CC2C1NC2=O | O=CC1CC2C(=O)NC12 | false | CCC1CC2C(C)CC12 | O=C1NC2CCC12 | 125.127 | 29.5917 | -0.6802 | 2 | 1 |
40,553 | 3.74608 | 1.20466 | 1.02755 | 2.7717 | 79.07 | -0.2289 | 0.0049 | 0.2338 | 1,180.9963 | 0.149022 | -401.903448 | -401.895927 | -401.894983 | -401.935869 | 29.209 | C1OC1C1=CCC2NC12 | C1=C(C2CO2)C2NC2C1 | false | C1CC1C1CCC2CC21 | C1=C(C2CO2)C2NC2C1 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
129,021 | 4.14615 | 1.7082 | 1.20977 | 3.5283 | 75.97 | -0.2371 | -0.0838 | 0.1533 | 918.524 | 0.093664 | -411.791248 | -411.785467 | -411.784523 | -411.821322 | 23.101 | N1N=NC=C2N=CC=C12 | c1cc2[nH]nncc-2n1 | false | C1CCC2CCCC2C1 | c1cc2[nH]nncc-2n1 | 120.115 | 30.7997 | 0.3045 | 3 | 1 |
58,950 | 2.46634 | 1.30767 | 1.07162 | 1.4162 | 86 | -0.2409 | 0.0734 | 0.3144 | 1,266.866 | 0.204845 | -388.267415 | -388.257596 | -388.256651 | -388.301685 | 37.623 | CC(O)C12CCC1C2C | CC(O)C12CCC1C2C | true | CC(C)C12CCC1C2C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
41,309 | 3.11696 | 2.09722 | 1.75974 | 1.3725 | 73.67 | -0.2123 | 0.0655 | 0.2778 | 841.95 | 0.150383 | -401.832405 | -401.826243 | -401.825299 | -401.862393 | 27.006 | C1CC23OC4CC2NC134 | C1C2OC34CCC23NC14 | false | C1C2CC34CCC23CC14 | C1C2OC34CCC23NC14 | 123.155 | 31.1097 | 0.0321 | 2 | 1 |
87,216 | 2.74054 | 1.042 | 0.95806 | 1.1951 | 89.73 | -0.2176 | 0.0856 | 0.3032 | 1,413.6903 | 0.216099 | -368.372995 | -368.362833 | -368.361888 | -368.408259 | 38.342 | CN1CC1(C)CC1CC1 | CN1CC1(C)CC1CC1 | true | CC1CC1(C)CC1CC1 | C1CC1CC1CN1 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
37,989 | 3.03878 | 1.81027 | 1.35173 | 1.7494 | 67.56 | -0.2522 | 0.0595 | 0.3118 | 938.1012 | 0.137733 | -458.875737 | -458.869156 | -458.868211 | -458.90661 | 26.81 | C1COC2C3OC2C3O1 | C1COC2C3OC2C3O1 | true | C1CCC2C3CC2C3C1 | C1COC2C3OC2C3O1 | 128.127 | 28.141 | -0.4486 | 3 | 0 |
78,324 | 3.06825 | 1.41273 | 1.22878 | 0.4898 | 78.71 | -0.2271 | 0.058 | 0.2852 | 1,117.5455 | 0.170257 | -403.080021 | -403.071732 | -403.070788 | -403.112283 | 32.725 | CC1C2N1C1COC21C | CC1C2N1C1COC12C | false | CC1C2C3CCC3(C)C12 | C1OC2C1N1CC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
68,565 | 2.66445 | 1.61117 | 1.24632 | 4.3123 | 77.87 | -0.2313 | -0.0091 | 0.2222 | 1,045.9368 | 0.147466 | -401.925255 | -401.917393 | -401.916449 | -401.957488 | 30.766 | CC12CC(C=C1)N2C=O | CC12C=CC(C1)N2C=O | false | CCC1C2CCC1(C)C2 | C1=CC2CC1N2 | 123.155 | 33.853 | 0.5456 | 1 | 0 |
78,886 | 2.59895 | 2.13701 | 1.47288 | 1.1785 | 72.7 | -0.2235 | 0.0612 | 0.2846 | 918.6537 | 0.148283 | -401.883197 | -401.875935 | -401.874991 | -401.914347 | 29.818 | CC1C2C3C4C(N23)C14O | CC1C2C3C4C(N23)C14O | true | CC1C2C3C2C2C3C12C | C1C2C3C2N2C1C32 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
70,189 | 3.37668 | 1.26327 | 1.08377 | 3.8333 | 79.55 | -0.2285 | 0.0311 | 0.2596 | 1,172.7389 | 0.172562 | -403.190748 | -403.182427 | -403.181483 | -403.223332 | 32.96 | CC12CC1NC(=O)CC2 | CC12CCC(=O)NC1C2 | false | CC1CCC2(C)CC2C1 | O=C1CCC2CC2N1 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
43,711 | 4.74869 | 1.2163 | 1.09471 | 3.3606 | 69.36 | -0.2512 | 0.0042 | 0.2554 | 1,081.2402 | 0.125605 | -437.83814 | -437.831315 | -437.830371 | -437.869495 | 27.065 | O=C1CC2(O1)C1CC2N1 | O=C1CC2(O1)C1CC2N1 | true | CC1CC2(C1)C1CC2C1 | O=C1CC2(O1)C1CC2N1 | 125.127 | 28.7687 | -0.5838 | 3 | 1 |
84,109 | 2.47429 | 1.45965 | 1.11113 | 1.5487 | 88.54 | -0.2204 | 0.0238 | 0.2443 | 1,220.6476 | 0.193811 | -367.213884 | -367.204573 | -367.203629 | -367.247202 | 36.135 | CC1C=C(C)C2NC12C | CC1=CC(C)C2(C)NC12 | false | CC1CC(C)C2(C)CC12 | C1=CC2NC2C1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
61,335 | 6.702 | 0.55675 | 0.52573 | 0.8137 | 74.62 | -0.2767 | -0.073 | 0.2037 | 1,923.4034 | 0.097832 | -436.662642 | -436.652821 | -436.651877 | -436.699546 | 32.251 | OC(CC#CC=O)C#N | N#CC(O)CC#CC=O | false | CCCCCC(C)CC | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
14,791 | 11.1285 | 0.52271 | 0.51033 | 0.8504 | 84.3 | -0.2476 | 0.0901 | 0.3377 | 2,265.0769 | 0.221386 | -351.413073 | -351.402189 | -351.401245 | -351.449978 | 37.482 | CCCCCOCC | CCCCCOCC | true | CCCCCCCC | 116.204 | 36.018 | 2.2131 | 1 | 0 | |
83,285 | 3.05274 | 1.25078 | 1.1261 | 2.3338 | 77.79 | -0.2321 | 0.0736 | 0.3057 | 1,188.9557 | 0.18374 | -424.210958 | -424.202466 | -424.201522 | -424.243995 | 33.39 | CC1COC2C(O)C2C1 | CC1COC2C(O)C2C1 | true | CC1CCC2C(C)C2C1 | C1COC2CC2C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
39,653 | 3.74691 | 1.00211 | 0.95737 | 0.2474 | 89.76 | -0.2445 | 0.0867 | 0.3312 | 1,370.1765 | 0.207867 | -351.113557 | -351.10528 | -351.104336 | -351.146955 | 32.798 | C1CC(C1)C1C2CCC12 | C1CC(C2C3CCC32)C1 | false | C1CC(C2C3CCC32)C1 | C1CC(C2C3CCC32)C1 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
23,151 | 2.12838 | 1.2151 | 0.85512 | 1.0943 | 80.78 | -0.235 | 0.0064 | 0.2414 | 1,398.0579 | 0.169038 | -440.215289 | -440.205315 | -440.204371 | -440.250812 | 35.863 | COCC(=NO)C1CC1 | COCC(=NO)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 129.159 | 33.8215 | 0.873 | 3 | 1 |
104,003 | 2.49753 | 1.40349 | 1.2676 | 0.8239 | 78.45 | -0.2418 | 0.0807 | 0.3225 | 1,137.8543 | 0.180128 | -424.187248 | -424.177702 | -424.176758 | -424.220887 | 36.669 | COC1(C)CC2CC12O | COC1(C)CC2CC21O | false | CCC1(C)CC2CC21C | C1CC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
26,715 | 3.27509 | 1.20248 | 0.88544 | 4.9362 | 81.03 | -0.1901 | -0.024 | 0.1661 | 1,267.2678 | 0.136094 | -418.060545 | -418.051228 | -418.050284 | -418.094926 | 33.255 | CC1=C(N)C(C=O)=CN1 | Cc1[nH]cc(C=O)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 124.143 | 35.3296 | 0.71782 | 2 | 2 |
75,729 | 2.44598 | 1.54887 | 0.99766 | 2.0488 | 77.54 | -0.2434 | -0.0854 | 0.158 | 1,171.3948 | 0.134492 | -421.896264 | -421.887238 | -421.886294 | -421.93056 | 32.167 | CC1C(=O)C=C(C)C1=O | CC1=CC(=O)C(C)C1=O | false | CC1CC(C)C(C)C1C | O=C1C=CC(=O)C1 | 124.139 | 32.935 | 0.7206 | 2 | 0 |
46,012 | 4.43428 | 0.99654 | 0.85015 | 2.2232 | 84.23 | -0.2359 | -0.0254 | 0.2106 | 1,313.713 | 0.135371 | -384.698905 | -384.690535 | -384.689591 | -384.732169 | 31.671 | O=C1CCC(=CC1)C#C | C#CC1=CCC(=O)CC1 | false | CCC1CCC(C)CC1 | O=C1CC=CCC1 | 120.151 | 35.774 | 1.299 | 1 | 0 |
65,324 | 3.8641 | 1.04131 | 0.93325 | 2.1186 | 79.52 | -0.2432 | 0.034 | 0.2772 | 1,278.1012 | 0.145483 | -401.86656 | -401.85743 | -401.856486 | -401.900341 | 34.004 | CC1(NC1C#C)C1CO1 | C#CC1NC1(C)C1CO1 | false | CCC1CC1(C)C1CC1 | C1NC1C1CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
54,458 | 3.49102 | 1.37516 | 1.12813 | 3.4448 | 69.98 | -0.2324 | -0.031 | 0.2014 | 1,066.2603 | 0.122202 | -437.800012 | -437.792102 | -437.791157 | -437.832679 | 29.852 | CC(=O)C12NC1C1OC21 | CC(=O)C12NC1C1OC12 | false | CC(C)C12CC1C1CC12 | N1C2C1C1OC21 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
46,581 | 2.79267 | 1.8654 | 1.47486 | 4.0011 | 69.34 | -0.2487 | 0.0088 | 0.2574 | 912.5779 | 0.125922 | -437.832061 | -437.825197 | -437.824253 | -437.863238 | 27.203 | N=C1OCC23CC12OC3 | N=C1OCC23COC12C3 | false | CC1CCC23CCC12C3 | N=C1OCC23COC12C3 | 125.127 | 29.4117 | 0.15297 | 3 | 1 |
130,476 | 2.48941 | 1.82845 | 1.05417 | 3.0975 | 79.19 | -0.2455 | -0.0995 | 0.1459 | 1,017.0223 | 0.077887 | -431.677836 | -431.670638 | -431.669693 | -431.709852 | 25.77 | O1C=C2N=CC=C2N=N1 | c1cc2nnocc-2n1 | false | C1CCC2CCCC2C1 | c1cc2nnocc-2n1 | 121.099 | 28.715 | 0.5694 | 4 | 0 |
65,176 | 2.5675 | 1.36161 | 1.2291 | 5.1859 | 69.32 | -0.2816 | -0.0044 | 0.2772 | 1,086.3717 | 0.122065 | -437.847825 | -437.839181 | -437.838237 | -437.881587 | 31.234 | CC1(CO1)C1OC1C#N | CC1(C2OC2C#N)CO1 | false | CCC1CC1C1(C)CC1 | C1OC1C1CO1 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
28,323 | 4.73269 | 1.21128 | 0.98585 | 2.7127 | 80.3 | -0.1779 | 0.0548 | 0.2328 | 1,201.7288 | 0.149756 | -401.983269 | -401.975379 | -401.974435 | -402.015735 | 29.868 | CC1=CN2CCOC2=C1 | Cc1cc2n(c1)CCO2 | false | CC1CC2CCCC2C1 | c1cc2n(c1)CCO2 | 123.155 | 34.664 | 1.18892 | 2 | 0 |
36,573 | 2.6936 | 0.94715 | 0.73259 | 3.0012 | 75.59 | -0.2788 | -0.0255 | 0.2533 | 1,464.33 | 0.09655 | -399.45697 | -399.447388 | -399.446444 | -399.492347 | 33.224 | C#CCOC(C#C)C#N | C#CCOC(C#C)C#N | true | CCCCC(CC)CC | 119.123 | 33.019 | 0.16158 | 2 | 0 | |
128,317 | 3.24663 | 1.21075 | 0.89476 | 0.9293 | 76.81 | -0.1883 | 0.0389 | 0.2272 | 1,297.6722 | 0.147547 | -435.280734 | -435.270829 | -435.269885 | -435.315732 | 34.974 | CNC1=NNC(C)=C1O | CNc1n[nH]c(C)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.147 | 34.5362 | 0.46542 | 3 | 3 |
21,784 | 5.94905 | 1.63219 | 1.28079 | 4.2299 | 56.01 | -0.2741 | -0.1343 | 0.1397 | 832.7419 | 0.059026 | -409.574782 | -409.568359 | -409.567415 | -409.606006 | 21.696 | O=CC1=CN=NN=N1 | O=Cc1cnnnn1 | false | CCC1CCCCC1 | c1cnnnn1 | 110.076 | 23.0095 | -0.9209 | 5 | 0 |
39,386 | 2.35622 | 2.15342 | 1.44431 | 2.1772 | 78.44 | -0.2426 | 0.0723 | 0.3149 | 956.76 | 0.17432 | -403.083439 | -403.07644 | -403.075496 | -403.114353 | 29.604 | C1C2CC11NC1COC2 | C1OCC2NC23CC1C3 | false | C1CC2CC3(C2)CC3C1 | C1OCC2NC23CC1C3 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
79,625 | 2.56016 | 1.59213 | 1.22874 | 1.1354 | 77.82 | -0.2235 | 0.0589 | 0.2824 | 1,092.8059 | 0.171786 | -403.102297 | -403.094131 | -403.093187 | -403.134567 | 32.475 | CC1C2C1N1CC1C2O | CC1C2C(O)C3CN3C12 | false | CC1C2CC2C2C(C)C12 | C1C2CC2N2CC12 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
97,344 | 8.47884 | 0.61611 | 0.57846 | 4.0125 | 72.29 | -0.2799 | -0.0396 | 0.2404 | 1,825.4704 | 0.109749 | -453.983831 | -453.974202 | -453.973258 | -454.019902 | 31.953 | CN=COC(=O)CC#N | CN=COC(=O)CC#N | true | CCCCC(C)CCC | 126.115 | 30.738 | 0.10138 | 4 | 0 | |
8,959 | 5.37693 | 0.93853 | 0.79906 | 3.4399 | 81.85 | -0.2684 | -0.1011 | 0.1673 | 1,290.7685 | 0.057083 | -342.916273 | -342.908369 | -342.907425 | -342.94908 | 27.43 | O=C(C#C)C#CC#C | C#CC#CC(=O)C#C | false | CCCCC(C)CC | 102.092 | 30.449 | -0.1747 | 1 | 0 | |
62,923 | 2.54655 | 1.57864 | 1.46696 | 1.432 | 84.37 | -0.2405 | 0.078 | 0.3185 | 1,065.457 | 0.20736 | -388.283384 | -388.274845 | -388.273901 | -388.31602 | 34.401 | CC1(C)C2CC1COC2 | CC1(C)C2COCC1C2 | false | CC1(C)C2CCCC1C2 | C1OCC2CC1C2 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
15,482 | 3.12626 | 2.12175 | 1.48538 | 3.7113 | 50.91 | -0.3044 | -0.035 | 0.2693 | 794.2072 | 0.072754 | -434.567836 | -434.561213 | -434.560268 | -434.599283 | 22.753 | O=C1OCOC1C#N | N#CC1OCOC1=O | false | CCC1CCCC1C | O=C1COCO1 | 113.072 | 21.445 | -0.59052 | 4 | 0 |
54,875 | 2.7688 | 1.56007 | 1.01034 | 4.6849 | 76.89 | -0.228 | -0.0227 | 0.2052 | 1,141.3327 | 0.136648 | -418.063007 | -418.054874 | -418.05393 | -418.095871 | 30.798 | CC(=N)N1C=CCC1=O | CC(=N)N1C=CCC1=O | true | CC(C)C1CCCC1C | O=C1CC=CN1 | 124.143 | 34.0037 | 0.72957 | 2 | 1 |
73,472 | 2.68571 | 1.74899 | 1.49638 | 1.4017 | 80.34 | -0.2371 | 0.0771 | 0.3141 | 988.0905 | 0.186274 | -387.11064 | -387.103352 | -387.102408 | -387.141792 | 30.89 | OC12CCC3CC1C2C3 | OC12CCC3CC1C2C3 | true | CC12CCC3CC1C2C3 | C1CC2C3CC1CC23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
117,524 | 2.35046 | 1.05227 | 0.77945 | 1.1813 | 78.76 | -0.2458 | -0.0218 | 0.224 | 1,495.8547 | 0.154269 | -422.997743 | -422.986796 | -422.985852 | -423.035306 | 37.431 | COCC(C#C)C(C)=O | C#CC(COC)C(C)=O | false | CCCC(CC)C(C)C | 126.155 | 34.88 | 0.4712 | 2 | 0 | |
114,343 | 2.67195 | 1.25316 | 1.14817 | 1.1893 | 85.41 | -0.2453 | 0.0747 | 0.32 | 1,235.6912 | 0.20685 | -388.282955 | -388.273836 | -388.272892 | -388.31668 | 35.112 | COC1CC2C(C)C2C1 | COC1CC2C(C)C2C1 | true | CCC1CC2C(C)C2C1 | C1CC2CC2C1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
99,186 | 5.18293 | 0.73329 | 0.67674 | 1.7326 | 72.03 | -0.25 | -0.0307 | 0.2194 | 1,642.3131 | 0.157259 | -460.156186 | -460.146635 | -460.145691 | -460.192518 | 33.318 | OCC(=O)CC1CCO1 | O=C(CO)CC1CCO1 | false | CCC(C)CC1CCC1 | C1COC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
119,722 | 3.03209 | 1.05055 | 0.91857 | 1.2678 | 79.94 | -0.2293 | 0.0738 | 0.303 | 1,388.1957 | 0.180864 | -424.171154 | -424.161531 | -424.160587 | -424.206104 | 34.877 | COCC12OCC1C2C | COCC12OCC1C2C | true | CCCC12CCC1C2C | C1OC2CC12 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
81,356 | 2.47371 | 1.44496 | 1.32417 | 1.821 | 77.42 | -0.2417 | 0.06 | 0.3017 | 1,114.7738 | 0.182562 | -424.20639 | -424.197589 | -424.196645 | -424.239221 | 34.396 | CC1C2OC1C(O)C2C | CC1C(O)C2OC1C2C | false | CC1C(C)C2CC1C2C | C1CC2CC1O2 | 128.171 | 32.9958 | 0.4005 | 2 | 1 |
20,512 | 4.93391 | 1.5899 | 1.21154 | 2.2015 | 66.21 | -0.2574 | -0.0552 | 0.2022 | 935.1211 | 0.108536 | -378.76514 | -378.757983 | -378.757039 | -378.796896 | 25.717 | CC(=O)C1=CC=NN1 | CC(=O)c1ccn[nH]1 | false | CC(C)C1CCCC1 | c1cn[nH]c1 | 110.116 | 28.5922 | 0.6123 | 2 | 1 |
129,435 | 4.65987 | 1.05591 | 0.86085 | 2.0037 | 62.94 | -0.267 | -0.0516 | 0.2154 | 1,223.6128 | 0.089503 | -489.913116 | -489.905193 | -489.904248 | -489.945972 | 28.891 | NC(=O)C1=CC(O)=NO1 | NC(=O)c1cc(O)no1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 128.087 | 26.6857 | -0.5209 | 4 | 2 |
22,344 | 3.03242 | 1.09627 | 0.85561 | 1.0005 | 82.21 | -0.222 | -0.0302 | 0.1918 | 1,337.2714 | 0.146437 | -439.066551 | -439.057302 | -439.056358 | -439.101318 | 34.164 | CC1=CC(CC1O)=NO | CC1=CC(=NO)CC1O | false | CCC1CC(C)C(C)C1 | N=C1C=CCC1 | 127.143 | 33.6023 | 0.5275 | 3 | 2 |
44,180 | 4.89457 | 1.05587 | 0.94799 | 1.6932 | 70.69 | -0.2629 | -0.0258 | 0.2371 | 1,176.9652 | 0.113593 | -416.806917 | -416.799471 | -416.798526 | -416.839316 | 27.625 | O=C1CC2C(CN12)C#N | N#CC1CN2C(=O)CC12 | false | CCC1CC2C(C)CC12 | O=C1CC2CCN12 | 122.127 | 29.221 | -0.25932 | 2 | 0 |
84,334 | 2.49208 | 1.49934 | 1.15234 | 4.2228 | 69.5 | -0.2537 | -0.0763 | 0.1774 | 1,058.2668 | 0.111752 | -457.800355 | -457.792177 | -457.791233 | -457.83356 | 29.889 | OC1C=CC(=O)CC1=O | O=C1C=CC(O)C(=O)C1 | false | CC1CCC(C)C(C)C1 | O=C1C=CCC(=O)C1 | 126.111 | 29.7778 | -0.5546 | 3 | 1 |
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