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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
119,725 | 3.26926 | 0.92998 | 0.84532 | 1.2689 | 71.11 | -0.2356 | 0.0554 | 0.2911 | 1,400.4386 | 0.157985 | -460.10044 | -460.091254 | -460.09031 | -460.134967 | 33.756 | OCCC12COC1C2O | OCCC12COC1C2O | true | CCCC12CCC1C2C | C1OC2CC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
29,507 | 3.11265 | 1.51945 | 1.04238 | 0.4414 | 78.79 | -0.1684 | 0.0654 | 0.2337 | 1,136.1468 | 0.149592 | -401.979899 | -401.971698 | -401.970754 | -402.012691 | 30.837 | CC1=CNC2=C1CCO2 | Cc1c[nH]c2c1CCO2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)OCC2 | 123.155 | 34.7287 | 1.25802 | 1 | 1 |
90,109 | 2.9501 | 1.6639 | 1.47348 | 0.2407 | 87.94 | -0.2115 | 0.0112 | 0.2227 | 1,007.8502 | 0.183751 | -349.846791 | -349.839374 | -349.83843 | -349.877961 | 31.593 | CC1CC23CC(C=C2)C13 | CC1CC23C=CC(C2)C13 | false | CC1CC23CCC(C2)C13 | C1=CC23CCC2C1C3 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
44,289 | 3.91847 | 1.76515 | 1.55702 | 3.255 | 71.68 | -0.2503 | 0.0241 | 0.2744 | 861.6746 | 0.127861 | -400.71588 | -400.710104 | -400.709159 | -400.745854 | 24.697 | N=C1OC2C3C4C3C1C24 | N=C1OC2C3C1C1C2C31 | false | CC1CC2C3C1C1C2C31 | N=C1OC2C3C1C1C2C31 | 121.139 | 30.0497 | 0.48427 | 2 | 1 |
33,639 | 3.20575 | 1.49095 | 1.3965 | 0.709 | 84.71 | -0.2253 | 0.0024 | 0.2277 | 993.8706 | 0.136982 | -347.494651 | -347.48762 | -347.486676 | -347.525764 | 29.196 | C#CC12C3CC1C=CC23 | C#CC12C3C=CC1C2C3 | false | CCC12C3CCC1C2C3 | C1=CC2C3CC1C23 | 116.163 | 35.493 | 1.4417 | 0 | 0 |
106,766 | 1.85168 | 1.64143 | 1.15713 | 2.418 | 78.61 | -0.2463 | 0.0705 | 0.3168 | 1,183.8291 | 0.181044 | -424.19475 | -424.185068 | -424.184124 | -424.229022 | 36.741 | CC1CC2(O)CC12CO | CC1CC2(O)CC12CO | true | CCC12CC1(C)CC2C | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
16,884 | 4.01181 | 2.0396 | 1.56198 | 4.9356 | 60.88 | -0.2541 | 0.0488 | 0.3028 | 805.3192 | 0.121623 | -399.82939 | -399.822945 | -399.822001 | -399.860031 | 24.878 | O=C1NCC2CC2O1 | O=C1NCC2CC2O1 | true | CC1CCC2CC2C1 | O=C1NCC2CC2O1 | 113.116 | 26.3787 | 0.1147 | 2 | 1 |
101,953 | 2.0126 | 1.33817 | 0.86912 | 1.0229 | 78.35 | -0.255 | 0.0831 | 0.3381 | 1,357.688 | 0.181454 | -424.179727 | -424.170134 | -424.169189 | -424.214747 | 35.259 | OCC(C1CC1)C1CO1 | OCC(C1CC1)C1CO1 | true | CCC(C1CC1)C1CC1 | C1CC1CC1CO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
43,264 | 3.1329 | 1.36308 | 1.0326 | 4.9466 | 66.68 | -0.2607 | -0.1207 | 0.1399 | 1,066.9416 | 0.077335 | -435.525121 | -435.517649 | -435.516705 | -435.557874 | 26.592 | O=C1C=CC(C#N)C1=O | N#CC1C=CC(=O)C1=O | false | CCC1CCC(C)C1C | O=C1C=CCC1=O | 121.095 | 28.257 | -0.16582 | 3 | 0 |
85,686 | 2.44203 | 1.37346 | 1.05964 | 5.1185 | 80.08 | -0.2569 | 0.0295 | 0.2863 | 1,191.048 | 0.159699 | -382.053513 | -382.044777 | -382.043833 | -382.087073 | 32.892 | CC1CC(C#N)C11CN1 | CC1CC(C#N)C12CN2 | false | CCC1CC(C)C12CC2 | C1CC2(C1)CN2 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
133,341 | 3.19736 | 1.39499 | 0.97182 | 2.4583 | 71.38 | -0.2009 | -0.0419 | 0.159 | 1,106.5002 | 0.102209 | -474.164182 | -474.156543 | -474.155599 | -474.196117 | 29.73 | NC1=CC(=N)NN=C1F | N=c1cc(N)c(F)n[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
68,607 | 2.2791 | 1.83747 | 1.48476 | 1.3087 | 82.15 | -0.2483 | 0.0755 | 0.3238 | 1,015.0352 | 0.183856 | -387.066993 | -387.059017 | -387.058073 | -387.098799 | 32.879 | OC12CC(CC1)C21CC1 | OC12CCC(C1)C21CC1 | false | CC12CCC(C1)C21CC1 | C1CC2CC1C21CC1 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
88,534 | 3.41598 | 1.18739 | 1.07791 | 2.1249 | 79.18 | -0.2298 | 0.0808 | 0.3106 | 1,198.4729 | 0.17134 | -403.045367 | -403.037179 | -403.036234 | -403.078798 | 31.436 | CC1OC1C12CN(C1)C2 | CC1OC1C12CN(C1)C2 | true | CC1CC1C12CC(C1)C2 | C1OC1C12CN(C1)C2 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
99,607 | 2.16407 | 1.26528 | 1.02589 | 3.0747 | 83.16 | -0.2463 | 0.0308 | 0.2771 | 1,300.2432 | 0.181763 | -383.263514 | -383.253389 | -383.252444 | -383.298572 | 37.076 | CNC(C#N)C1(C)CC1 | CNC(C#N)C1(C)CC1 | true | CCC(CC)C1(C)CC1 | C1CC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
52,733 | 5.80463 | 0.60682 | 0.57371 | 6.1608 | 75.92 | -0.266 | 0.0132 | 0.2793 | 1,886.2365 | 0.132363 | -458.95256 | -458.942012 | -458.941068 | -458.990318 | 35.113 | CC#CC(O)COC=O | CC#CC(O)COC=O | true | CCCCC(C)CCC | 128.127 | 31.4728 | -0.4564 | 3 | 1 | |
119,784 | 4.88112 | 0.94079 | 0.90694 | 1.0429 | 81.16 | -0.2313 | 0.0315 | 0.2628 | 1,388.5611 | 0.172516 | -403.131391 | -403.123246 | -403.122302 | -403.164755 | 31.172 | CCOC1=NC2CC1C2 | CCOC1=NC2CC1C2 | true | CCCC1CC2CC1C2 | C1=NC2CC1C2 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
71,516 | 2.47834 | 1.55414 | 1.43907 | 0.7016 | 87.58 | -0.2466 | 0.042 | 0.2886 | 1,042.9613 | 0.158174 | -348.657717 | -348.64957 | -348.648626 | -348.689924 | 32.614 | CC12CC3C1CC23C#C | C#CC12CC3C1CC32C | false | CCC12CC3C1CC32C | C1C2C3CC2C13 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
60,272 | 3.69287 | 0.82928 | 0.80461 | 1.0556 | 82.69 | -0.2516 | 0.0873 | 0.3389 | 1,585.8451 | 0.205157 | -425.438541 | -425.428465 | -425.427521 | -425.474924 | 36.235 | CC(C)CC1OCCO1 | CC(C)CC1OCCO1 | true | CC(C)CC1CCCC1 | C1COCO1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
60,900 | 2.65799 | 1.20097 | 1.04973 | 1.928 | 75.88 | -0.2469 | -0.0296 | 0.2173 | 1,226.6207 | 0.156841 | -422.999197 | -422.990061 | -422.989116 | -423.034175 | 33.129 | CC(C=O)C12CCC1O2 | CC(C=O)C12CCC1O2 | true | CCC(C)C12CCC1C2 | C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
116,884 | 3.71379 | 0.56621 | 0.50564 | 3.6242 | 84.32 | -0.2467 | -0.0285 | 0.2182 | 2,169.7855 | 0.154976 | -422.991379 | -422.980315 | -422.979371 | -423.030257 | 36.598 | COCC#CC(C)C=O | COCC#CC(C)C=O | true | CCCCCC(C)CC | 126.155 | 34.88 | 0.4712 | 2 | 0 | |
38,545 | 3.29935 | 1.64054 | 1.22446 | 1.0678 | 79.67 | -0.2213 | 0.016 | 0.2373 | 1,017.6149 | 0.149809 | -401.891803 | -401.884779 | -401.883835 | -401.922957 | 28.475 | C1N2CC3=CCOCC123 | C1=C2CN3CC23COC1 | false | C1CCC23CC2CC3C1 | C1=C2CN3CC23COC1 | 123.155 | 33.206 | 0.011 | 2 | 0 |
14,642 | 7.87342 | 0.61002 | 0.57418 | 4.1274 | 78.51 | -0.2543 | 0.0263 | 0.2806 | 1,861.9672 | 0.14043 | -326.727184 | -326.717487 | -326.716543 | -326.763714 | 32.056 | CC#CCCCC#N | CC#CCCCC#N | true | CCCCCCCC | 107.156 | 32.914 | 1.70358 | 1 | 0 | |
38,925 | 2.59016 | 1.84938 | 1.34015 | 0.1918 | 87.13 | -0.2547 | 0.0744 | 0.3291 | 1,050.2863 | 0.210359 | -351.146283 | -351.139044 | -351.1381 | -351.177715 | 30.808 | C1C2CC3CCCC1C23 | C1CC2CC3CC(C1)C23 | false | C1CC2CC3CC(C1)C23 | C1CC2CC3CC(C1)C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
60,419 | 3.79838 | 0.77106 | 0.73968 | 2.3678 | 75.47 | -0.2531 | 0.0629 | 0.316 | 1,616.0948 | 0.180646 | -461.327076 | -461.317063 | -461.316119 | -461.363596 | 35.509 | CC(O)COC1COC1 | CC(O)COC1COC1 | true | CC(C)CCC1CCC1 | C1COC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
20,238 | 3.38748 | 3.14571 | 2.61097 | 0.1844 | 65.42 | -0.2108 | 0.0868 | 0.2976 | 635.9615 | 0.135282 | -342.751679 | -342.746651 | -342.745706 | -342.780418 | 21.748 | C1C2C3C4C(CN23)N14 | C1C2C3C4C(CN23)N14 | true | C1C2C3CC4C1C4C23 | C1C2C3C4C(CN23)N14 | 108.144 | 28.564 | -0.8808 | 2 | 0 |
66,510 | 3.10391 | 1.90084 | 1.65265 | 2.1577 | 81.12 | -0.2032 | -0.0445 | 0.1587 | 892.6465 | 0.148101 | -364.684252 | -364.677374 | -364.67643 | -364.715002 | 28.525 | CC12C3N1C1C2CC=C31 | CC12C3CC=C4C3N1C42 | false | CC12C3CCC4C3C1C42 | C1=C2C3C(C1)C1C2N31 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
12,654 | 3.01536 | 2.11414 | 1.41123 | 3.0161 | 58.15 | -0.2373 | -0.1026 | 0.1346 | 860.2979 | 0.10545 | -419.697343 | -419.689753 | -419.688808 | -419.729793 | 26.835 | CC1OCC(=O)C1=O | CC1OCC(=O)C1=O | true | CC1CCC(C)C1C | O=C1COCC1=O | 114.1 | 25.428 | -0.4567 | 3 | 0 |
62,545 | 2.59408 | 1.2127 | 1.03442 | 0.6019 | 77.32 | -0.2501 | -0.0345 | 0.2156 | 1,219.3605 | 0.15564 | -423.050471 | -423.040723 | -423.039778 | -423.085514 | 35.178 | CC1(C)C(CC1=O)C=O | CC1(C)C(=O)CC1C=O | false | CCC1CC(C)C1(C)C | O=C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
64,278 | 2.7603 | 1.37418 | 1.22081 | 1.2186 | 84.32 | -0.2534 | 0.0643 | 0.3177 | 1,163.8515 | 0.206864 | -388.300858 | -388.292034 | -388.29109 | -388.333615 | 35.938 | CC1(O)CCC2CC2C1 | CC1(O)CCC2CC2C1 | true | CC1(C)CCC2CC2C1 | C1CCC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
118,657 | 1.92524 | 1.15487 | 0.86372 | 4.1585 | 76.82 | -0.2646 | 0.0185 | 0.2831 | 1,444.1027 | 0.168038 | -440.275042 | -440.264249 | -440.263305 | -440.312032 | 36.671 | CCOC(COC)C#N | CCOC(C#N)COC | false | CCCC(CC)CCC | 129.159 | 32.903 | 0.56148 | 3 | 0 | |
640 | 7.19567 | 2.94512 | 2.66214 | 0.1291 | 60.62 | -0.2618 | 0.0944 | 0.3562 | 568.3062 | 0.143903 | -234.472577 | -234.4667 | -234.465756 | -234.50179 | 22.515 | C1CC11CCC1 | C1CC2(C1)CC2 | false | C1CC2(C1)CC2 | C1CC2(C1)CC2 | 82.146 | 25.518 | 1.9505 | 0 | 0 |
121,037 | 5.32185 | 0.71414 | 0.65321 | 3.4237 | 84.41 | -0.2533 | 0.0335 | 0.2868 | 1,757.1448 | 0.195092 | -404.383577 | -404.374123 | -404.373179 | -404.418515 | 34.856 | CCCC1COC(=N)C1 | CCCC1COC(=N)C1 | true | CCCC1CCC(C)C1 | N=C1CCCO1 | 127.187 | 36.6937 | 1.80027 | 2 | 1 |
98,920 | 7.41532 | 0.52521 | 0.49803 | 5.4603 | 74.51 | -0.2635 | -0.0622 | 0.2013 | 2,058.441 | 0.107749 | -457.738769 | -457.72841 | -457.727466 | -457.777036 | 33.408 | OCC(=O)CC#CC=O | O=CC#CCC(=O)CO | false | CCCCCC(C)CC | 126.111 | 30.5498 | -0.8598 | 3 | 1 | |
38,139 | 2.77269 | 1.9192 | 1.39457 | 2.2207 | 75.91 | -0.2319 | 0.0058 | 0.2377 | 947.8011 | 0.151163 | -401.9091 | -401.902333 | -401.901389 | -401.940167 | 27.561 | C1OC2C3NC3C=CC12 | C1=CC2NC2C2OCC12 | false | C1CC2CC2C2CCC12 | C1=CC2NC2C2OCC12 | 123.155 | 33.0817 | -0.0884 | 2 | 1 |
14,148 | 4.00705 | 1.49488 | 1.31068 | 1.5617 | 74.68 | -0.2463 | 0.0908 | 0.3372 | 1,017.9998 | 0.178045 | -348.998396 | -348.990448 | -348.989504 | -349.031031 | 30.173 | CC1CC11CCOC1 | CC1CC12CCOC2 | false | CC1CC12CCCC2 | C1CC2(CC2)CO1 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
37,997 | 3.31661 | 1.84683 | 1.52559 | 1.4854 | 81.91 | -0.2244 | -0.0083 | 0.2161 | 905.3524 | 0.150826 | -364.703921 | -364.697652 | -364.696707 | -364.734134 | 27.13 | C1C2C3C4NC4C=C1C23 | C1=C2CC3C2C3C2NC12 | false | C1C2CC2C2C3CC1C32 | C1=C2CC3C2C3C2NC12 | 119.167 | 33.8817 | 0.5327 | 1 | 1 |
110,553 | 3.61135 | 1.38574 | 1.33107 | 2.7296 | 65.31 | -0.241 | 0.0717 | 0.3127 | 997.6015 | 0.137708 | -458.937401 | -458.930391 | -458.929447 | -458.969032 | 27.729 | OCC1C2C3OC1OC23 | OCC1C2OC3C(O2)C13 | false | CCC1C2CC3C(C2)C13 | C1C2OC3C1C3O2 | 128.127 | 27.5998 | -0.6516 | 3 | 1 |
1,483 | 6.54277 | 1.1887 | 1.08159 | 2.8115 | 68.5 | -0.2474 | -0.0192 | 0.2282 | 1,111.1501 | 0.169072 | -310.940195 | -310.931223 | -310.930278 | -310.974155 | 31.147 | CCC(C)CC=O | CCC(C)CC=O | true | CCCC(C)CC | 100.161 | 30.136 | 1.6215 | 1 | 0 | |
47,536 | 2.69239 | 1.54282 | 1.0804 | 3.2374 | 76.73 | -0.251 | 0.0181 | 0.2691 | 1,118.8505 | 0.162307 | -419.191748 | -419.183994 | -419.18305 | -419.224152 | 30.393 | N=C1CC2NC2CCO1 | N=C1CC2NC2CCO1 | true | CC1CCCC2CC2C1 | N=C1CC2NC2CCO1 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
99,143 | 3.2666 | 0.89564 | 0.78469 | 3.3982 | 77.42 | -0.2389 | 0.0347 | 0.2736 | 1,522.9723 | 0.16933 | -440.304955 | -440.294693 | -440.293749 | -440.341432 | 35.834 | CNC(=O)CC1OC1C | CNC(=O)CC1OC1C | true | CCC(C)CC1CC1C | C1CO1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
94,588 | 3.35872 | 0.95477 | 0.84511 | 5.628 | 75.83 | -0.2386 | 0.0235 | 0.2621 | 1,410.4006 | 0.170822 | -440.30236 | -440.293255 | -440.292311 | -440.336931 | 33.501 | CC1CC[NH+]1CC([O-])=O | CC1CC[NH+]1CC(=O)[O-] | false | CC(C)CC1CCC1C | C1C[NH2+]C1 | 129.159 | 29.7827 | -2.5866 | 2 | 1 |
3,558 | 5.16949 | 2.94387 | 2.61934 | 1.6581 | 55.92 | -0.247 | 0.0618 | 0.3088 | 569.4784 | 0.115292 | -324.510378 | -324.504877 | -324.503933 | -324.539333 | 21.639 | OC1C2C3CC1N23 | OC1C2CC3C1N23 | false | CC1C2CC3C1C23 | C1C2CC3C1N23 | 97.117 | 23.8268 | -0.814 | 2 | 1 |
50,644 | 3.03711 | 1.18626 | 0.88981 | 3.0592 | 69.19 | -0.2626 | -0.0437 | 0.219 | 1,250.6375 | 0.13538 | -459.016418 | -459.007989 | -459.007045 | -459.050696 | 30.227 | O=CC1CCCC(=O)O1 | O=CC1CCCC(=O)O1 | true | CCC1CCCC(C)C1 | O=C1CCCCO1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
33,573 | 2.17131 | 1.6399 | 1.19212 | 1.1608 | 73.04 | -0.2641 | 0.0034 | 0.2675 | 1,064.9712 | 0.110064 | -420.537219 | -420.528646 | -420.527701 | -420.570801 | 31.558 | C#CC1(COCO1)C#C | C#CC1(C#C)COCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 122.123 | 32.301 | -0.0041 | 2 | 0 |
60,217 | 3.7466 | 0.9074 | 0.82065 | 1.6507 | 82.28 | -0.2243 | 0.0758 | 0.3002 | 1,480.9847 | 0.193835 | -404.3019 | -404.292503 | -404.291559 | -404.336544 | 35.793 | CC(O)CC1CC2NC12 | CC(O)CC1CC2NC12 | true | CC(C)CC1CC2CC12 | C1CC2NC12 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
21,628 | 3.96699 | 2.0527 | 1.35315 | 6.0896 | 60.26 | -0.2288 | -0.0469 | 0.1819 | 822.6034 | 0.085931 | -410.872163 | -410.86567 | -410.864726 | -410.902598 | 24.657 | NC1=NC(O)=NN=C1 | Nc1cnnc(O)n1 | false | CC1CCCC(C)C1 | c1cnncn1 | 112.092 | 25.9042 | -0.8406 | 5 | 2 |
53,177 | 3.12198 | 1.04138 | 0.93185 | 2.3719 | 80.97 | -0.2289 | 0.0523 | 0.2812 | 1,337.1253 | 0.146914 | -401.874561 | -401.865427 | -401.864482 | -401.910632 | 32.959 | CC#CC1C2NC2C1O | CC#CC1C(O)C2NC12 | false | CCCC1C(C)C2CC12 | C1CC2NC12 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
20,795 | 3.17033 | 1.80275 | 1.24497 | 4.0794 | 67.47 | -0.2555 | -0.03 | 0.2255 | 983.4961 | 0.129455 | -379.920389 | -379.912281 | -379.911336 | -379.953622 | 28.533 | CCC1=C(C)ON=N1 | CCc1nnoc1C | false | CCC1CCCC1C | c1conn1 | 112.132 | 28.413 | 0.94042 | 3 | 0 |
27,798 | 2.05246 | 1.81248 | 0.96832 | 5.1104 | 71.96 | -0.2339 | -0.0375 | 0.1964 | 1,146.8485 | 0.114328 | -454.042498 | -454.034722 | -454.033778 | -454.074969 | 29.218 | CC1=CC(O)=NC(=O)N1 | Cc1cc(O)nc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1nccc[nH]1 | 126.115 | 31.2595 | -0.21608 | 3 | 2 |
29,498 | 3.297 | 1.70727 | 1.12646 | 1.4668 | 70.62 | -0.1883 | 0.0053 | 0.1935 | 995.3039 | 0.103553 | -436.700176 | -436.693317 | -436.692372 | -436.731257 | 26.994 | NC1=COC2=C1OC=C2 | Nc1coc2ccoc12 | false | CC1CCC2CCCC12 | c1cc2occc2o1 | 123.111 | 32.8924 | 1.608 | 3 | 1 |
124,096 | 3.74219 | 1.63428 | 1.17409 | 5.0982 | 62.87 | -0.2328 | -0.0103 | 0.2224 | 957.5954 | 0.104708 | -469.987604 | -469.981232 | -469.980288 | -470.018477 | 24.54 | C1OCC2=C(O1)N=NN2 | C1OCc2[nH]nnc2O1 | false | C1CCC2CCCC2C1 | C1OCc2[nH]nnc2O1 | 127.103 | 26.6667 | -0.3288 | 4 | 1 |
78,170 | 1.96239 | 1.71434 | 1.02911 | 3.9573 | 80 | -0.2336 | 0.031 | 0.2646 | 1,211.4839 | 0.171935 | -403.194945 | -403.186243 | -403.185299 | -403.228022 | 33.474 | CC1C2C1C(=O)NC2C | CC1NC(=O)C2C(C)C12 | false | CC1CC(C)C2C(C)C12 | O=C1NCC2CC12 | 125.171 | 33.7487 | 0.3868 | 1 | 1 |
41,630 | 2.75234 | 1.73202 | 1.45041 | 1.4048 | 80.07 | -0.2348 | 0.0699 | 0.3047 | 1,002.4401 | 0.185536 | -387.073515 | -387.066231 | -387.065287 | -387.105751 | 29.697 | C1CC2C1OC1CCC21 | C1CC2C1OC1CCC12 | false | C1CC2C1CC1CCC12 | C1CC2C1OC1CCC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
31,097 | 2.48257 | 1.36133 | 0.88761 | 2.3514 | 70.03 | -0.1671 | 0.0451 | 0.2122 | 1,256.8403 | 0.122784 | -475.022106 | -475.012756 | -475.011812 | -475.056618 | 33.397 | COC1=C(O)OC(N)=C1 | COc1cc(N)oc1O | false | CCC1CC(C)CC1C | c1ccoc1 | 129.115 | 31.3372 | 0.576 | 4 | 2 |
65 | 8.30095 | 3.97615 | 2.93764 | 2.7429 | 42.87 | -0.2704 | 0.0278 | 0.2983 | 440.0738 | 0.091554 | -227.338075 | -227.332253 | -227.331309 | -227.366638 | 19.946 | CC(N)C#N | CC(N)C#N | true | CCC(C)C | 70.095 | 19.2624 | -0.14282 | 2 | 1 | |
89,649 | 4.78247 | 1.03595 | 0.97979 | 1.0612 | 71.86 | -0.2451 | 0.0638 | 0.3089 | 1,228.8532 | 0.14786 | -439.013576 | -439.005536 | -439.004591 | -439.046416 | 30.911 | OC1CC2(OC12)C1CN1 | OC1CC2(C3CN3)OC12 | false | CC1CC2(C3CC3)CC12 | C1NC1C12CCC1O2 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
103,105 | 2.23286 | 1.2074 | 1.17998 | 3.9096 | 73.26 | -0.273 | 0.0215 | 0.2945 | 1,191.3958 | 0.144802 | -439.081893 | -439.071885 | -439.070941 | -439.116764 | 36.185 | CCC1(O)C(O)C1C#N | CCC1(O)C(O)C1C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 127.143 | 30.3506 | -0.35822 | 3 | 2 |
38,232 | 3.03164 | 2.07669 | 1.70811 | 1.8943 | 78.8 | -0.2402 | 0.0536 | 0.2938 | 863.9936 | 0.161473 | -385.750279 | -385.744117 | -385.743173 | -385.780154 | 27.915 | C1C2OC11CCC3C2C13 | C1CC23CC(O2)C2C1C23 | false | C1CC23CC(C2)C2C1C23 | C1CC23CC(O2)C2C1C23 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
77,450 | 1.9293 | 1.56308 | 1.4505 | 3.7899 | 73.16 | -0.2324 | 0.0071 | 0.2395 | 1,074.6275 | 0.145536 | -439.081567 | -439.072226 | -439.071282 | -439.115097 | 34.68 | CC1C2(C)NC(=O)C12O | CC1C2(C)NC(=O)C12O | true | CC1CC2(C)C(C)C12C | O=C1NC2CC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
67,367 | 3.05803 | 1.92643 | 1.35851 | 3.1571 | 60.99 | -0.2458 | -0.0078 | 0.238 | 880.9017 | 0.10106 | -473.776485 | -473.769733 | -473.768789 | -473.807334 | 27.102 | OC12C3OC1C3NC2=O | O=C1NC2C3OC2C13O | false | CC1CC2C3CC2C13C | O=C1NC2C3OC2C13 | 127.099 | 25.5415 | -2.0031 | 3 | 2 |
837 | 7.3351 | 1.98909 | 1.58013 | 2.07 | 56.37 | -0.1985 | 0.0258 | 0.2243 | 745.1526 | 0.101451 | -344.482088 | -344.475321 | -344.474377 | -344.51269 | 24.408 | CC1=CC(O)=CO1 | Cc1cc(O)co1 | false | CC1CCC(C)C1 | c1ccoc1 | 98.101 | 25.1098 | 1.29362 | 2 | 1 |
45,391 | 2.16687 | 1.82628 | 1.23983 | 4.9986 | 71.07 | -0.2487 | -0.047 | 0.2017 | 1,012.2444 | 0.112894 | -416.79052 | -416.782783 | -416.781838 | -416.823038 | 28.782 | O=C1CC2CNC12C#N | N#CC12NCC1CC2=O | false | CCC12CCC1CC2C | O=C1CC2CNC12 | 122.127 | 29.4607 | -0.55902 | 3 | 1 |
1,872 | 6.03552 | 1.98423 | 1.57826 | 3.2473 | 61.95 | -0.2542 | 0.0328 | 0.287 | 789.4531 | 0.138297 | -325.807242 | -325.800516 | -325.799571 | -325.837836 | 25.089 | CC1COC(=N)C1 | CC1COC(=N)C1 | true | CC1CCC(C)C1 | N=C1CCCO1 | 99.133 | 27.4597 | 1.02007 | 2 | 1 |
102,739 | 2.90692 | 0.86088 | 0.73591 | 3.224 | 79.53 | -0.2784 | 0.0271 | 0.3055 | 1,579.7757 | 0.170449 | -403.14785 | -403.138049 | -403.137105 | -403.183426 | 35.282 | OCC(CC1CC1)C#N | N#CC(CO)CC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
123,605 | 4.01984 | 1.6612 | 1.29344 | 3.8389 | 73.03 | -0.2427 | 0.0124 | 0.2551 | 944.8986 | 0.129485 | -396.94974 | -396.943575 | -396.942631 | -396.980251 | 24.739 | C1C2CN3N=CN=C3C12 | c1nc2n(n1)CC1CC21 | false | C1CC2CC3CC3C2C1 | c1nc2n(n1)CC1CC21 | 121.143 | 30.87 | 0.3952 | 3 | 0 |
91,896 | 2.3756 | 1.60405 | 1.08222 | 2.1857 | 68.46 | -0.248 | -0.0324 | 0.2155 | 1,093.3688 | 0.136325 | -458.969877 | -458.962027 | -458.961083 | -459.002347 | 30.158 | OC1CC2OC2C(=O)C1 | O=C1CC(O)CC2OC12 | false | CC1CC(C)C2CC2C1 | O=C1CCCC2OC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
21,222 | 5.49863 | 1.34952 | 1.10213 | 3.2931 | 65.44 | -0.2014 | 0.0307 | 0.2321 | 1,043.093 | 0.119888 | -395.972302 | -395.964448 | -395.963504 | -396.004543 | 28.712 | CNC1=NOC(N)=C1 | CNc1cc(N)on1 | false | CCC1CCC(C)C1 | c1cnoc1 | 113.12 | 30.4621 | 0.2985 | 4 | 2 |
95,886 | 2.74557 | 1.10118 | 0.91368 | 2.902 | 78.92 | -0.2484 | -0.0232 | 0.2252 | 1,327.8539 | 0.183068 | -424.256071 | -424.246969 | -424.246025 | -424.290272 | 34.222 | OC1CCCC(C1)C=O | O=CC1CCCC(O)C1 | false | CCC1CCCC(C)C1 | C1CCCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
59,448 | 2.6375 | 1.16308 | 0.91826 | 4.2852 | 75.78 | -0.2339 | 0.0316 | 0.2655 | 1,316.4075 | 0.170241 | -440.309159 | -440.29947 | -440.298526 | -440.344044 | 36.418 | CC(O)C1CC1C(N)=O | CC(O)C1CC1C(N)=O | true | CC(C)C1CC1C(C)C | C1CC1 | 129.159 | 32.4722 | -0.5114 | 2 | 2 |
30,958 | 2.42358 | 1.42113 | 0.94582 | 4.8813 | 68.64 | -0.2324 | 0.0168 | 0.2492 | 1,219.9112 | 0.123403 | -475.073467 | -475.064677 | -475.063732 | -475.107424 | 31.284 | CNC1=C(C)OC(=O)O1 | CNc1oc(=O)oc1C | false | CCC1CC(C)CC1C | O=c1occo1 | 129.115 | 31.5277 | 0.58292 | 4 | 1 |
57,021 | 2.42015 | 1.30626 | 1.0643 | 3.2274 | 79.1 | -0.2452 | 0.0225 | 0.2677 | 1,205.7297 | 0.146079 | -401.935543 | -401.926212 | -401.925267 | -401.97054 | 33.763 | CC(C#C)N1CCC1=O | C#CC(C)N1CCC1=O | false | CCC(C)C1CCC1C | O=C1CCN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
118,542 | 1.88139 | 1.03758 | 0.73316 | 2.5161 | 79.89 | -0.2507 | 0.0303 | 0.281 | 1,601.3048 | 0.192279 | -441.512825 | -441.501596 | -441.500651 | -441.550511 | 38.92 | CCC(CCO)NC=O | CCC(CCO)NC=O | true | CCCC(CC)CCC | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
23,202 | 2.403 | 1.4226 | 0.99429 | 0.9039 | 77.17 | -0.2306 | 0.0121 | 0.2428 | 1,207.0978 | 0.145744 | -438.99675 | -438.987792 | -438.986848 | -439.030524 | 33.265 | COC12CC1CC2=NO | COC12CC1CC2=NO | true | CCC1CC2CC12CC | N=C1CC2CC12 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
659 | 4.66273 | 4.48592 | 2.58971 | 1.3202 | 56.25 | -0.2429 | 0.0894 | 0.3324 | 545.362 | 0.146029 | -271.646263 | -271.640803 | -271.639858 | -271.67485 | 21.275 | C1CCOCC1 | C1CCOCC1 | true | C1CCCCC1 | C1CCOCC1 | 86.134 | 24.67 | 1.1869 | 1 | 0 |
123,609 | 3.12022 | 2.21315 | 1.48428 | 3.64 | 73.63 | -0.2118 | -0.0298 | 0.182 | 854.7255 | 0.12809 | -396.839408 | -396.833094 | -396.83215 | -396.870077 | 25.45 | C1C2CNC3=C2N1N=C3 | c1nn2c3c1NCC3C2 | false | C1CC2CC3CCC1C23 | c1nn2c3c1NCC3C2 | 121.143 | 33.4577 | 0.4058 | 3 | 1 |
78,499 | 2.45914 | 1.57221 | 1.27777 | 1.6721 | 86.58 | -0.2139 | 0.09 | 0.3039 | 1,138.2679 | 0.193536 | -367.155304 | -367.146203 | -367.145258 | -367.188378 | 35.388 | CC1C2C3(C)CN1C23C | CC1C2C3(C)CN1C23C | true | CC1C2CC3(C)C1C23C | C1C2C3CN1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
30,649 | 3.64241 | 0.97346 | 0.82761 | 3.8084 | 84.74 | -0.2135 | 0.0354 | 0.2489 | 1,445.8364 | 0.183994 | -383.320426 | -383.311136 | -383.310192 | -383.355064 | 34.519 | CCC(C)C1=CN=CN1 | CCC(C)c1cnc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 124.187 | 37.2937 | 1.9232 | 1 | 1 |
71,559 | 2.7248 | 1.49701 | 1.40606 | 3.4554 | 67.25 | -0.2508 | -0.0387 | 0.2121 | 974.4948 | 0.110505 | -457.670134 | -457.662625 | -457.661681 | -457.702193 | 28.723 | OC12CC3C1OC23C=O | O=CC12OC3C1CC32O | false | CCC12CC3C1CC32C | C1C2C3OC2C13 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
46,400 | 4.03937 | 0.90166 | 0.78231 | 4.482 | 72.56 | -0.2307 | 0.004 | 0.2347 | 1,438.2913 | 0.147645 | -439.073615 | -439.065056 | -439.064111 | -439.108084 | 31.271 | O=C1OCC1NC1CC1 | O=C1OCC1NC1CC1 | true | CC1CCC1CC1CC1 | O=C1OCC1NC1CC1 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
13,935 | 3.19137 | 1.85049 | 1.48264 | 1.6463 | 74.4 | -0.2361 | 0.0774 | 0.3135 | 947.7923 | 0.177119 | -348.983979 | -348.975975 | -348.975031 | -349.016823 | 30.352 | CC1COC11CCC1 | CC1COC12CCC2 | false | CC1CCC12CCC2 | C1CC2(C1)CCO2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
53,349 | 3.81634 | 0.85201 | 0.77602 | 2.1439 | 78.97 | -0.2222 | 0.0295 | 0.2517 | 1,512.4435 | 0.136024 | -418.00736 | -417.997963 | -417.997019 | -418.044389 | 32.728 | CC#CC1CN=C(N)O1 | CC#CC1CN=C(N)O1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 124.143 | 34.8124 | -0.2768 | 3 | 1 |
35,588 | 3.50275 | 1.10076 | 0.95053 | 3.1102 | 75.9 | -0.2511 | -0.0438 | 0.2073 | 1,202.5218 | 0.101596 | -395.714184 | -395.70617 | -395.705226 | -395.747193 | 29.264 | C#CC1=NCC(N1)C#N | C#CC1=NCC(C#N)N1 | false | CCC1CCC(CC)C1 | C1=NCCN1 | 119.127 | 33.6717 | -0.48652 | 3 | 1 |
83,956 | 2.16466 | 1.63189 | 1.39682 | 2.5111 | 76.53 | -0.2496 | 0.0611 | 0.3106 | 1,063.1372 | 0.184884 | -424.219104 | -424.21087 | -424.209926 | -424.251211 | 33.329 | OC1C2CCCC1C2O | OC1C2CCCC1C2O | true | CC1C2CCCC1C2C | C1CC2CC(C1)C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
53,939 | 2.48624 | 0.75671 | 0.66108 | 0.3201 | 77.03 | -0.1794 | 0.0461 | 0.2255 | 1,737.7755 | 0.155238 | -456.410898 | -456.398908 | -456.397964 | -456.451112 | 39.964 | CC(C)(C(N)=[NH2+])C([O-])=O | CC(C)(C(N)=[NH2+])C(=O)[O-] | false | CC(C)C(C)(C)C(C)C | 130.147 | 29.9078 | -3.1212 | 2 | 2 | |
97,469 | 3.00059 | 0.71398 | 0.60348 | 4.4603 | 72.9 | -0.2672 | 0.0062 | 0.2734 | 1,794.9609 | 0.145322 | -476.23657 | -476.226499 | -476.225555 | -476.273698 | 33.689 | CN=COCCOC=O | CN=COCCOC=O | true | CCCCCCCCC | 131.131 | 32.384 | -0.1659 | 4 | 0 | |
93,124 | 2.12064 | 1.76514 | 1.28884 | 1.4203 | 70.16 | -0.2488 | 0.0148 | 0.2636 | 1,018.7251 | 0.123825 | -437.848892 | -437.8405 | -437.839555 | -437.881833 | 31.257 | OC1CN=COC1C#C | C#CC1OC=NCC1O | false | CCC1CCCCC1C | C1=NCCCO1 | 125.127 | 33.0718 | -0.5924 | 3 | 1 |
63,470 | 2.71758 | 1.29383 | 1.04731 | 2.6623 | 78.76 | -0.2474 | 0.0696 | 0.317 | 1,226.6063 | 0.179375 | -424.188849 | -424.178877 | -424.177933 | -424.223452 | 37.508 | CC1(O)CC1(C)C1CO1 | CC1(O)CC1(C)C1CO1 | true | CC1(C)CC1(C)C1CC1 | C1CC1C1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
28,860 | 3.43315 | 1.39139 | 1.03516 | 2.7794 | 72.85 | -0.2509 | -0.0916 | 0.1593 | 1,062.4209 | 0.090744 | -452.78097 | -452.773928 | -452.772984 | -452.812869 | 26.301 | OC1=NC=CC(=O)C=N1 | O=c1ccnc(O)nc1 | false | CC1CCCC(C)CC1 | O=c1ccncnc1 | 124.099 | 29.9668 | -0.4576 | 4 | 1 |
30,034 | 3.22679 | 1.63938 | 1.15471 | 1.4912 | 85.78 | -0.1985 | -0.0013 | 0.1972 | 1,061.5303 | 0.150295 | -364.859722 | -364.852421 | -364.851477 | -364.891258 | 29.35 | CC1C=CN2C=CC=C12 | CC1C=Cn2cccc21 | false | CC1CCC2CCCC12 | C1=Cn2cccc2C1 | 119.167 | 38.177 | 2.0759 | 1 | 0 |
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 |
47,016 | 3.51913 | 1.33572 | 1.01508 | 5.3018 | 82.18 | -0.2168 | -0.018 | 0.1988 | 1,145.164 | 0.150582 | -401.972832 | -401.965485 | -401.964541 | -402.004582 | 29.245 | O=C1CCC2CNC2=C1 | O=C1C=C2NCC2CC1 | false | CC1CCC2CCC2C1 | O=C1C=C2NCC2CC1 | 123.155 | 33.8167 | 0.4526 | 2 | 1 |
40,035 | 3.47005 | 1.51999 | 1.40825 | 1.8797 | 77.64 | -0.2487 | 0.0842 | 0.333 | 987.3545 | 0.161474 | -385.849625 | -385.842871 | -385.841926 | -385.880576 | 28.395 | C1OC11CC2CC3C2C13 | C1C2CC3(CO3)C3C1C23 | false | C1C2CC3(CC3)C3C1C23 | C1C2CC3(CO3)C3C1C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
132,247 | 3.62622 | 1.18969 | 0.8958 | 1.6995 | 70.27 | -0.2866 | -0.0832 | 0.2033 | 1,147.3865 | 0.07926 | -439.709742 | -439.703034 | -439.702089 | -439.741229 | 24.945 | FC1=CC(=CC=N1)C#N | N#Cc1ccnc(F)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 122.102 | 28.91 | 1.09238 | 2 | 0 |
45,786 | 2.90844 | 1.49317 | 1.07776 | 4.0207 | 77 | -0.2419 | 0.0045 | 0.2465 | 1,110.7549 | 0.136091 | -421.857244 | -421.84947 | -421.848526 | -421.890366 | 29.755 | O=C1CC=CC2(CC2)O1 | O=C1CC=CC2(CC2)O1 | true | CC1CCCC2(CC2)C1 | O=C1CC=CC2(CC2)O1 | 124.139 | 31.814 | 1.0221 | 2 | 0 |
78,700 | 5.40643 | 1.11569 | 1.10803 | 0.8324 | 80.91 | -0.2129 | 0.0824 | 0.2953 | 1,165.8847 | 0.159661 | -381.930914 | -381.923485 | -381.92254 | -381.96244 | 30.16 | CN1C2C3C1C2C31CN1 | CN1C2C3C1C2C31CN1 | true | CC1C2C3C1C2C31CC1 | C1NC12C1C3NC1C32 | 122.171 | 33.0527 | -0.7294 | 2 | 1 |
6,740 | 5.73193 | 0.91826 | 0.80323 | 0.1336 | 70.14 | -0.2548 | -0.015 | 0.2398 | 1,420.1048 | 0.139285 | -401.038814 | -401.029475 | -401.028531 | -401.073908 | 31.696 | CCN=COC(C)=O | CCN=COC(C)=O | true | CCCCCC(C)C | 115.132 | 30.799 | 0.5977 | 3 | 0 | |
41,090 | 3.3979 | 1.81235 | 1.65116 | 0.6459 | 71.74 | -0.2466 | 0.0443 | 0.2909 | 860.693 | 0.137224 | -421.685123 | -421.678949 | -421.678004 | -421.715307 | 26.256 | C1OC2C3CC4OC3C124 | C1C2C3OCC34C1OC24 | false | C1C2C3CCC34C1CC24 | C1C2C3OCC34C1OC24 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
52,900 | 1.86907 | 1.28458 | 0.85205 | 2.7526 | 80.04 | -0.2499 | -0.0366 | 0.2133 | 1,395.5342 | 0.131369 | -421.794811 | -421.784613 | -421.783668 | -421.831413 | 34.751 | CC#CC1(OC1C)C=O | CC#CC1(C=O)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
8,049 | 3.43245 | 1.87942 | 1.51243 | 4.4866 | 69.73 | -0.2526 | 0.0035 | 0.2561 | 870.5622 | 0.131318 | -342.721952 | -342.714827 | -342.713883 | -342.753136 | 27.153 | CC12CN(C1)C2C#N | CC12CN(C1)C2C#N | true | CCC1C2CC1(C)C2 | C1C2CN1C2 | 108.144 | 29.081 | 0.21408 | 2 | 0 |
62,305 | 3.54356 | 1.45633 | 1.18785 | 2.4867 | 68.89 | -0.2511 | 0.02 | 0.2711 | 1,001.0274 | 0.112753 | -416.710869 | -416.703611 | -416.702667 | -416.742475 | 28.293 | NC1(C#N)C2C3OC2C13 | N#CC1(N)C2C3OC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3OC2C13 | 122.127 | 28.1724 | -0.76552 | 3 | 1 |
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