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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
16,241 | 2.70894 | 2.17976 | 1.40163 | 1.7733 | 74 | -0.252 | 0.0774 | 0.3293 | 950.4471 | 0.177906 | -349.006351 | -348.99857 | -348.997625 | -349.03871 | 30.281 | CC1CCCC11CO1 | CC1CCCC12CO2 | false | CC1CCCC12CC2 | C1CCC2(C1)CO2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
80,941 | 2.60004 | 1.34256 | 1.22122 | 1.2984 | 74.83 | -0.2537 | 0.031 | 0.2847 | 1,101.2366 | 0.133435 | -421.729243 | -421.720753 | -421.719809 | -421.761989 | 32.935 | CC12OC(C1O)C2C#C | C#CC1C2OC1(C)C2O | false | CCC1C2CC1(C)C2C | C1C2CC1O2 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
127,753 | 3.4269 | 1.49997 | 1.05015 | 3.4987 | 64.34 | -0.2651 | -0.0915 | 0.1737 | 1,043.7229 | 0.089992 | -486.079911 | -486.072467 | -486.071522 | -486.112118 | 27.049 | CN1N=NC(O)=NC1=O | Cn1nnc(O)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1ncnn[nH]1 | 128.091 | 26.7328 | -1.7241 | 6 | 1 |
40,362 | 3.60165 | 1.22659 | 1.15952 | 1.729 | 81.82 | -0.2611 | 0.0866 | 0.3477 | 1,154.5005 | 0.18496 | -387.060153 | -387.052568 | -387.051624 | -387.092438 | 30.679 | C1OC1C12CC(C1)CC2 | C1CC2(C3CO3)CC1C2 | false | C1CC2(C3CC3)CC1C2 | C1CC2(C3CO3)CC1C2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
26,113 | 2.49825 | 1.29564 | 1.05491 | 1.8177 | 81.74 | -0.2255 | 0.0126 | 0.2381 | 1,252.6494 | 0.1704 | -403.202234 | -403.192738 | -403.191793 | -403.236952 | 34.439 | CC(C)C1=C(C)N=CO1 | Cc1ncoc1C(C)C | false | CC(C)C1CCCC1C | c1cocn1 | 125.171 | 35.329 | 2.10642 | 2 | 0 |
129,978 | 4.58255 | 0.88204 | 0.79003 | 5.6258 | 68.57 | -0.2282 | -0.0169 | 0.2113 | 1,387.4491 | 0.113456 | -450.164426 | -450.155911 | -450.154967 | -450.198792 | 30.127 | NC1=NC(CC=O)=NN1 | Nc1nc(CC=O)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 126.119 | 30.5631 | -0.8717 | 4 | 2 |
76,884 | 2.20799 | 1.78197 | 1.4713 | 1.3044 | 83.38 | -0.2546 | 0.0664 | 0.3209 | 1,053.118 | 0.209123 | -388.315202 | -388.307027 | -388.306083 | -388.34738 | 33.753 | CC1C2CCC(C2)C1O | CC1C2CCC(C2)C1O | true | CC1C2CCC(C2)C1C | C1CC2CCC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
42,044 | 2.84851 | 1.52167 | 1.10529 | 0.5776 | 78.52 | -0.2372 | 0.08 | 0.3172 | 1,136.8394 | 0.184974 | -424.211088 | -424.20326 | -424.202316 | -424.243499 | 31.074 | C1CC2OCCOCC12 | C1COC2CCC2CO1 | false | C1CCC2CCC2CC1 | C1COC2CCC2CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
93,110 | 2.39643 | 1.60915 | 1.34073 | 0.8875 | 79.43 | -0.2416 | 0.0189 | 0.2605 | 1,058.4711 | 0.172744 | -403.134575 | -403.126409 | -403.125465 | -403.166931 | 32.572 | OC1CC=CCC11CN1 | OC1CC=CCC12CN2 | false | CC1CCCCC12CC2 | C1=CCC2(CC1)CN2 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
122,045 | 2.28649 | 0.93063 | 0.6888 | 4.4171 | 71.11 | -0.259 | -0.0551 | 0.204 | 1,564.6229 | 0.133767 | -455.135025 | -455.124855 | -455.123911 | -455.172033 | 34.183 | OCCNC(C=O)C#N | N#CC(C=O)NCCO | false | CCCCC(CC)CC | 128.131 | 30.5535 | -1.34062 | 4 | 2 | |
32,790 | 3.22283 | 0.97504 | 0.78583 | 2.5417 | 79.09 | -0.1976 | 0.022 | 0.2195 | 1,476.031 | 0.159694 | -419.246526 | -419.237155 | -419.236211 | -419.281674 | 33.688 | CCCC1=C(N)OC=N1 | CCCc1ncoc1N | false | CCCC1CCCC1C | c1cocn1 | 126.159 | 34.9104 | 1.2093 | 3 | 1 |
38,407 | 4.17333 | 1.32877 | 1.30128 | 3.3337 | 71.57 | -0.2371 | 0.0689 | 0.306 | 1,014.4661 | 0.135568 | -421.733955 | -421.726998 | -421.726054 | -421.765288 | 28.05 | C1C2OC3(CC4OC34)C12 | C1C2OC3(CC4OC43)C12 | false | C1C2CC3(CC4CC43)C12 | C1C2OC3(CC4OC43)C12 | 124.139 | 28.989 | 0.315 | 2 | 0 |
24,096 | 6.82077 | 0.72877 | 0.68166 | 7.2667 | 75.87 | -0.2356 | 0.0188 | 0.2545 | 1,557.8934 | 0.126662 | -396.989645 | -396.981493 | -396.980549 | -397.023614 | 29.239 | N#CCCC1=CNC=N1 | N#CCCc1c[nH]cn1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 121.143 | 32.5217 | 0.86588 | 2 | 1 |
90,353 | 3.55174 | 1.2987 | 1.0078 | 1.2043 | 83.44 | -0.2159 | 0.0181 | 0.2341 | 1,204.6635 | 0.172204 | -403.113729 | -403.105702 | -403.104758 | -403.146031 | 31.333 | CN1CC2=CCOCC12 | CN1CC2=CCOCC21 | false | CC1CC2CCCCC12 | C1=C2CNC2COC1 | 125.171 | 35.32 | 0.257 | 2 | 0 |
78,347 | 2.59539 | 1.40701 | 1.10919 | 1.2857 | 84.09 | -0.2153 | 0.0808 | 0.2961 | 1,198.8152 | 0.182108 | -383.191008 | -383.182201 | -383.181256 | -383.223978 | 34.364 | CC1C2C(N2C)C11CN1 | CC1C2C(N2C)C12CN2 | false | CC1C2C(C)C3(CC3)C12 | C1NC12CC1NC12 | 124.187 | 35.2367 | -0.3393 | 2 | 1 |
21,189 | 3.48927 | 1.83175 | 1.21467 | 2.9472 | 60.22 | -0.2054 | 0.009 | 0.2144 | 937.5767 | 0.107745 | -415.83917 | -415.831735 | -415.830791 | -415.870987 | 27.2 | CNC1=CON=C1O | CNc1conc1O | false | CCC1CCCC1C | c1cnoc1 | 114.104 | 27.7145 | 0.4219 | 4 | 2 |
114,049 | 2.74965 | 1.16063 | 0.97601 | 1.6818 | 83.99 | -0.2286 | 0.0865 | 0.3151 | 1,339.2615 | 0.192048 | -404.293541 | -404.283716 | -404.282771 | -404.327918 | 36.605 | COC1CC2(C)C1N2C | COC1CC2(C)C1N2C | true | CCC1CC2(C)C(C)C12 | C1CC2NC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
12,543 | 3.58609 | 1.89915 | 1.3158 | 1.6697 | 65.83 | -0.2442 | 0.0151 | 0.2594 | 924.8657 | 0.143333 | -401.003957 | -400.996467 | -400.995523 | -401.035796 | 27.768 | CC1CN=COCO1 | CC1CN=COCO1 | true | CC1CCCCCC1 | C1=NCCOCO1 | 115.132 | 29.858 | 0.4075 | 3 | 0 |
62,601 | 3.38028 | 1.7656 | 1.54635 | 1.4604 | 80.44 | -0.2147 | 0.08 | 0.2947 | 943.0223 | 0.171461 | -365.923849 | -365.916478 | -365.915534 | -365.954956 | 30.86 | CC1(C)C2C3C4C3N1C24 | CC1(C)C2C3C4C3N1C42 | false | CC1(C)C2C3C4C3C1C42 | C1C2C3C4C2N1C34 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
48,815 | 3.09712 | 1.37297 | 1.11927 | 3.2038 | 77.55 | -0.2423 | -0.0233 | 0.219 | 1,108.3606 | 0.149025 | -401.953884 | -401.94609 | -401.945146 | -401.986277 | 30.029 | O=CC12CC=CCC1N2 | O=CC12CC=CCC1N2 | true | CCC12CCCCC1C2 | C1=CCC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
1,947 | 9.18247 | 1.61359 | 1.40562 | 2.2008 | 53.31 | -0.2609 | -0.0482 | 0.2127 | 787.1285 | 0.089185 | -360.530885 | -360.524349 | -360.523405 | -360.562089 | 22.315 | O=CN1CC(=O)C1 | O=CN1CC(=O)C1 | true | CCC1CC(C)C1 | O=C1CNC1 | 99.089 | 22.644 | -0.9725 | 2 | 0 |
54,526 | 3.1023 | 1.32956 | 1.08407 | 3.4482 | 79.03 | -0.2402 | 0.0324 | 0.2726 | 1,163.8638 | 0.173291 | -403.195829 | -403.187473 | -403.186528 | -403.228642 | 32.957 | NC(=O)C12CC1CCC2 | NC(=O)C12CCCC1C2 | false | CC(C)C12CCCC1C2 | C1CC2CC2C1 | 125.171 | 33.5854 | 0.6619 | 1 | 1 |
31,003 | 2.4018 | 1.24506 | 0.8573 | 1.0794 | 77.27 | -0.1748 | 0.0531 | 0.2279 | 1,329.7991 | 0.146641 | -439.115584 | -439.105805 | -439.104861 | -439.15068 | 35.271 | CC1=C(CO)C=C(O)N1 | Cc1[nH]c(O)cc1CO | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 127.143 | 33.1173 | 0.52102 | 2 | 3 |
24,582 | 4.81035 | 0.99603 | 0.88972 | 3.765 | 81.92 | -0.2126 | 0.0328 | 0.2454 | 1,324.4043 | 0.16266 | -382.100165 | -382.092365 | -382.091421 | -382.133635 | 29.658 | C1CC(C1)C1=CN=CN1 | c1ncc(C2CCC2)[nH]1 | false | C1CCC(C2CCC2)C1 | c1ncc(C2CCC2)[nH]1 | 122.171 | 35.1797 | 1.6772 | 1 | 1 |
17,538 | 3.73721 | 1.95059 | 1.67413 | 1.9928 | 67.58 | -0.2423 | 0.0715 | 0.3138 | 826.5509 | 0.143172 | -363.795214 | -363.788166 | -363.787222 | -363.826189 | 27.88 | OC1C2CC3(CN3)C12 | OC1C2CC3(CN3)C12 | true | CC1C2CC3(CC3)C12 | C1C2CC3(CN3)C12 | 111.144 | 28.3375 | -0.661 | 2 | 2 |
70,648 | 2.46168 | 1.66283 | 1.20173 | 2.5415 | 73.93 | -0.2536 | 0.033 | 0.2865 | 1,060.3052 | 0.133992 | -421.774504 | -421.766089 | -421.765145 | -421.807392 | 31.79 | CC12OC1COC2C#C | C#CC1OCC2OC12C | false | CCC1CCC2CC12C | C1OCC2OC12 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
28,305 | 4.9503 | 1.22851 | 0.99645 | 1.6211 | 89.46 | -0.1813 | -0.0083 | 0.1729 | 1,188.6818 | 0.149938 | -364.866113 | -364.858497 | -364.857553 | -364.898178 | 29.656 | CC1=CN2CC=CC2=C1 | Cc1cc2n(c1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2cccn2C1 | 119.167 | 38.203 | 1.82332 | 1 | 0 |
51,329 | 4.1308 | 1.06489 | 0.98629 | 1.8507 | 75.08 | -0.248 | -0.0265 | 0.2215 | 1,214.2837 | 0.148141 | -401.893732 | -401.886043 | -401.885099 | -401.927247 | 28.834 | O=CCC1C2C3CC1N23 | O=CCC1C2CC3C1N23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1N23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
91,065 | 3.40281 | 1.24094 | 1.16897 | 0.3057 | 87.86 | -0.2397 | 0.0784 | 0.3181 | 1,194.7968 | 0.208593 | -351.142317 | -351.134493 | -351.133549 | -351.174278 | 32.713 | CC1CC2C3CC3C2C1 | CC1CC2C(C1)C1CC21 | false | CC1CC2C(C1)C1CC21 | C1CC2C(C1)C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
7,743 | 3.64608 | 1.82137 | 1.25623 | 6.8232 | 66.52 | -0.225 | -0.0155 | 0.2095 | 919.0063 | 0.120748 | -399.853997 | -399.846868 | -399.845923 | -399.885189 | 27.222 | NC1=CC(=O)OCC1 | NC1=CC(=O)OCC1 | true | CC1CCCC(C)C1 | O=C1C=CCCO1 | 113.116 | 27.8464 | -0.2241 | 3 | 1 |
8,454 | 3.81369 | 1.73706 | 1.56845 | 1.3408 | 74.5 | -0.256 | 0.0831 | 0.3391 | 912.6234 | 0.178438 | -349.001471 | -348.994 | -348.993056 | -349.03253 | 30.381 | CC12CC(C1)C(O)C2 | CC12CC(O)C(C1)C2 | false | CC1CC2(C)CC1C2 | C1CC2CC1C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
38,729 | 2.64875 | 2.07451 | 1.59198 | 1.8235 | 73.5 | -0.2376 | 0.0807 | 0.3183 | 909.7438 | 0.162186 | -423.00731 | -423.000637 | -422.999693 | -423.037897 | 28.357 | C1C2OC3CCCC12O3 | C1CC2OC3CC3(C1)O2 | false | C1CC2CC3CC3(C1)C2 | C1CC2OC3CC3(C1)O2 | 126.155 | 30.945 | 1.0543 | 2 | 0 |
132,039 | 2.38193 | 1.84906 | 1.04097 | 4.187 | 56.74 | -0.2569 | -0.0519 | 0.205 | 989.7019 | 0.064644 | -541.776407 | -541.76957 | -541.768625 | -541.807971 | 25.17 | FC1=C(F)C(=O)C=CO1 | O=c1ccoc(F)c1F | false | CC1CCCC(C)C1C | O=c1ccocc1 | 132.065 | 24.894 | 0.918 | 2 | 0 |
38,185 | 4.57353 | 1.0611 | 1.04756 | 2.9702 | 74.46 | -0.2403 | 0.0766 | 0.3168 | 1,205.7727 | 0.159699 | -422.95144 | -422.943603 | -422.942659 | -422.984507 | 29.576 | C1C2OC(C12)C1COC1 | C1OCC1C1OC2CC21 | false | C1CC(C2CC3CC32)C1 | C1OCC1C1OC2CC21 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
38,159 | 2.4745 | 2.16273 | 1.45705 | 1.497 | 79.97 | -0.218 | 0.0114 | 0.2293 | 941.7969 | 0.161275 | -385.83682 | -385.829923 | -385.828979 | -385.867559 | 29.312 | C1C2C=CCC3CC12O3 | C1=CC2CC23CC(C1)O3 | false | C1CC2CC3(C2)CC3C1 | C1=CC2CC23CC(C1)O3 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
1,805 | 4.01941 | 2.63719 | 1.83615 | 2.8545 | 54.03 | -0.2395 | 0.0291 | 0.2686 | 691.9702 | 0.113142 | -361.734611 | -361.727506 | -361.726562 | -361.765369 | 26.859 | NC(=O)C1(O)CC1 | NC(=O)C1(O)CC1 | true | CC(C)C1(C)CC1 | C1CC1 | 101.105 | 23.3782 | -1.0034 | 2 | 2 |
102,426 | 3.00026 | 0.75054 | 0.61649 | 1.8395 | 87.85 | -0.25 | -0.0287 | 0.2213 | 1,741.734 | 0.132619 | -421.752697 | -421.742488 | -421.741544 | -421.788488 | 35.971 | COC(CO)C#CC#C | C#CC#CC(CO)OC | false | CCCCC(CC)CC | 124.139 | 34.4918 | -0.3697 | 2 | 1 | |
117,435 | 5.229 | 0.62122 | 0.58025 | 3.9968 | 77.45 | -0.2489 | 0.0196 | 0.2684 | 1,896.4534 | 0.144138 | -439.057732 | -439.047081 | -439.046136 | -439.095802 | 35.979 | COCC(=O)NCC#C | C#CCNC(=O)COC | false | CCCCC(C)CCC | 127.143 | 33.7187 | -0.6178 | 2 | 1 | |
110,004 | 2.41103 | 1.23924 | 0.90518 | 2.2417 | 72.92 | -0.2436 | -0.0234 | 0.2203 | 1,293.9472 | 0.157165 | -460.142498 | -460.132936 | -460.131992 | -460.177797 | 34.175 | COC1C(O)CC1C=O | COC1C(O)CC1C=O | true | CCC1CC(C)C1CC | C1CCC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
89,724 | 2.63179 | 1.34191 | 0.99589 | 1.369 | 89.74 | -0.2172 | 0.0272 | 0.2444 | 1,282.7749 | 0.194528 | -367.213174 | -367.204003 | -367.203059 | -367.246846 | 35.424 | CC1CC2(CN2)C(C)=C1 | CC1=CC(C)CC12CN2 | false | CC1CC(C)C2(CC2)C1 | C1=CC2(CC1)CN2 | 123.199 | 38.2717 | 1.3145 | 1 | 1 |
6,983 | 2.63246 | 2.17992 | 1.7086 | 0.8557 | 63.28 | -0.2418 | 0.0683 | 0.3101 | 854.0773 | 0.152311 | -422.07439 | -422.06576 | -422.064816 | -422.107031 | 31.995 | CC1(O)COCC1O | CC1(O)COCC1O | true | CC1CCCC1(C)C | C1CCOC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
84,619 | 2.40555 | 1.69709 | 1.27823 | 2.6903 | 72.95 | -0.2576 | -0.04 | 0.2176 | 1,023.9531 | 0.135901 | -418.001355 | -417.993337 | -417.992393 | -418.033956 | 30.061 | CC1N=CN2CC12C=O | CC1N=CN2CC12C=O | true | CCC12CC1CCC2C | C1=NCC2CN12 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
115,997 | 2.18115 | 1.58592 | 0.97904 | 4.9734 | 80.14 | -0.2135 | -0.0288 | 0.1847 | 1,194.8679 | 0.147348 | -439.097443 | -439.088282 | -439.087338 | -439.132207 | 32.417 | COC1CNC=C1C=O | COC1CNC=C1C=O | true | CCC1CCCC1CC | C1=CNCC1 | 127.143 | 32.9467 | -0.3126 | 3 | 1 |
117,177 | 3.80828 | 0.80392 | 0.75484 | 1.7356 | 80.05 | -0.2148 | 0.0169 | 0.2317 | 1,644.524 | 0.191951 | -441.51494 | -441.503842 | -441.502898 | -441.55217 | 38.817 | CCOC(=O)C(C)NC | CCOC(=O)C(C)NC | true | CCCC(C)C(C)CC | 131.175 | 35.1547 | 0.1574 | 3 | 1 | |
100,692 | 2.43998 | 1.05675 | 0.9845 | 1.6835 | 78.3 | -0.2495 | 0.0648 | 0.3143 | 1,382.8996 | 0.201734 | -462.551756 | -462.540192 | -462.539248 | -462.58816 | 42.064 | COC(C)C(C)(O)CO | COC(C)C(C)(O)CO | true | CCC(C)C(C)(C)CC | 134.175 | 34.1806 | -0.2354 | 3 | 2 | |
104,128 | 3.65655 | 1.02875 | 0.97508 | 5.038 | 75.19 | -0.2367 | 0.0398 | 0.2764 | 1,294.3664 | 0.170744 | -440.337562 | -440.328243 | -440.327299 | -440.371574 | 35.24 | CCC1(O)CNC(=O)C1 | CCC1(O)CNC(=O)C1 | true | CCC1(C)CCC(C)C1 | O=C1CCCN1 | 129.159 | 32.8675 | -0.3526 | 2 | 2 |
92,002 | 2.57745 | 1.41406 | 1.13639 | 3.5809 | 78.82 | -0.2329 | -0.0167 | 0.2162 | 1,141.6374 | 0.172045 | -403.145469 | -403.137078 | -403.136133 | -403.178696 | 32.241 | CC1CC2NC2C1C=O | CC1CC2NC2C1C=O | true | CCC1C(C)CC2CC21 | C1CC2NC2C1 | 125.171 | 34.0467 | 0.1817 | 2 | 1 |
7,020 | 7.499 | 1.00438 | 0.89062 | 7.8525 | 62.4 | -0.2627 | -0.0327 | 0.23 | 1,193.4883 | 0.094762 | -394.813656 | -394.805285 | -394.804341 | -394.84856 | 27.765 | N=CNC(=O)CC#N | N#CCC(=O)NC=N | false | CCCC(C)CCC | 111.104 | 27.1564 | -0.37665 | 3 | 2 | |
20,588 | 3.4599 | 1.86085 | 1.21922 | 3.3262 | 63.02 | -0.2636 | -0.0573 | 0.2063 | 914.241 | 0.094908 | -398.614975 | -398.607759 | -398.606815 | -398.646965 | 25.074 | CC1=C(C=O)C=NO1 | Cc1oncc1C=O | false | CCC1CCCC1C | c1cnoc1 | 111.1 | 26.6275 | 0.79552 | 3 | 0 |
38,777 | 2.81201 | 1.97796 | 1.64441 | 1.8999 | 76.66 | -0.2449 | 0.081 | 0.3259 | 897.9248 | 0.162964 | -385.853293 | -385.846937 | -385.845992 | -385.883574 | 27.439 | C1C2C3C4OC4CC1C23 | C1C2CC3C2C3C2OC12 | false | C1C2CC2C2C3CC1C32 | C1C2CC3C2C3C2OC12 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
58,156 | 3.55793 | 0.74233 | 0.63425 | 0.5841 | 87.55 | -0.2444 | -0.0237 | 0.2207 | 1,714.7665 | 0.131514 | -421.763219 | -421.752663 | -421.751719 | -421.798992 | 37.819 | CC(O)C(O)C#CC#C | C#CC#CC(O)C(C)O | false | CCCCC(C)C(C)C | 124.139 | 34.2966 | -0.6353 | 2 | 2 | |
54,373 | 3.24001 | 1.33724 | 1.24227 | 2.2736 | 73.33 | -0.2352 | -0.0184 | 0.2168 | 1,067.496 | 0.134882 | -421.777986 | -421.770097 | -421.769153 | -421.811052 | 29.554 | CC(=O)C12C3CC1OC23 | CC(=O)C12C3CC1C2O3 | false | CC(C)C12C3CC1C2C3 | C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
34,341 | 2.79768 | 1.59716 | 1.28869 | 4.258 | 79.43 | -0.2579 | 0.02 | 0.2779 | 1,023.6993 | 0.149373 | -364.776626 | -364.769331 | -364.768387 | -364.808145 | 29.457 | N#CC12CCC1C1CC21 | N#CC12CCC1C1CC12 | false | CCC12CCC1C1CC12 | C1CC2C1C1CC21 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
117,473 | 2.58115 | 0.87696 | 0.6993 | 3.033 | 70.58 | -0.2514 | -0.0373 | 0.2141 | 1,589.0491 | 0.144816 | -476.24739 | -476.237155 | -476.236211 | -476.284689 | 34.402 | COCC(=O)CNC=O | COCC(=O)CNC=O | true | CCCCC(C)CCC | 131.131 | 30.9497 | -1.0521 | 3 | 1 | |
87,388 | 2.24405 | 1.62418 | 1.11111 | 2.0482 | 70.4 | -0.2413 | -0.0307 | 0.2105 | 1,093.1696 | 0.133962 | -458.946441 | -458.937711 | -458.936766 | -458.980594 | 32.584 | OC1CC11C(O)CC1=O | O=C1CC(O)C12CC2O | false | CC1CC(C)C12CC2C | O=C1CCC12CC2 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
54,083 | 2.51268 | 1.16704 | 0.84803 | 5.2763 | 73.94 | -0.2473 | -0.031 | 0.2162 | 1,329.0545 | 0.133766 | -455.185248 | -455.175643 | -455.174698 | -455.220563 | 33.439 | CC(=O)N(CC=O)C=N | CC(=O)N(C=N)CC=O | false | CCCC(CC)C(C)C | 128.131 | 32.2347 | -0.35913 | 3 | 1 | |
110,449 | 2.98806 | 1.26882 | 1.06587 | 1.6995 | 85.08 | -0.2316 | 0.0861 | 0.3177 | 1,246.6721 | 0.194561 | -367.15269 | -367.144064 | -367.143119 | -367.185775 | 33.737 | CCC1C2C3C1C(C)N23 | CCC1C2C(C)N3C1C23 | false | CCC1C2C(C)C3C1C23 | C1C2CN3C1C23 | 123.199 | 36.148 | 1.0973 | 1 | 0 |
70,672 | 2.51074 | 1.63884 | 1.21898 | 1.5061 | 67.25 | -0.2387 | -0.0394 | 0.1993 | 1,028.8113 | 0.134824 | -458.946425 | -458.938264 | -458.93732 | -458.979368 | 30.764 | OC12CC1OCC2C=O | O=CC1COC2CC12O | false | CCC1CCC2CC12C | C1CC2CC2O1 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
53,908 | 1.94378 | 1.53113 | 0.94867 | 2.9797 | 78.44 | -0.2404 | 0.0241 | 0.2645 | 1,248.9082 | 0.14597 | -401.934496 | -401.924918 | -401.923974 | -401.969505 | 35.346 | NC(=O)C(C#C)C1CC1 | C#CC(C(N)=O)C1CC1 | false | CCC(C(C)C)C1CC1 | C1CC1 | 123.155 | 34.2414 | 0.1311 | 1 | 1 |
35,466 | 3.26391 | 1.50313 | 1.40279 | 4.8864 | 75.49 | -0.2454 | -0.0008 | 0.2446 | 969.5941 | 0.139636 | -380.872917 | -380.866082 | -380.865138 | -380.904103 | 27.741 | N#CC1NC2CC1C=C2 | N#CC1NC2C=CC1C2 | false | CCC1CC2CCC1C2 | C1=CC2CC1CN2 | 120.155 | 33.5717 | 0.42648 | 2 | 1 |
84,663 | 2.82876 | 1.39874 | 1.06804 | 0.1659 | 91.8 | -0.2286 | 0.0216 | 0.2502 | 1,205.5747 | 0.184777 | -349.951016 | -349.94286 | -349.941915 | -349.983929 | 32.599 | CC1C=CC2CC2C=C1 | CC1C=CC2CC2C=C1 | true | CC1CCC2CC2CC1 | C1=CC2CC2C=CC1 | 120.195 | 39.041 | 2.3846 | 0 | 0 |
112,934 | 5.26393 | 0.6479 | 0.61521 | 1.6315 | 89.63 | -0.2411 | 0.0332 | 0.2743 | 1,910.5559 | 0.180291 | -387.057235 | -387.046692 | -387.045748 | -387.095532 | 36.425 | CCC1CC(O1)C#CC | CC#CC1CC(CC)O1 | false | CCCC1CC(CC)C1 | C1COC1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
90,746 | 2.83794 | 1.53633 | 1.2999 | 4.1191 | 72.65 | -0.2544 | 0.0071 | 0.2615 | 1,035.9681 | 0.149146 | -439.085512 | -439.077755 | -439.076811 | -439.11808 | 29.618 | CC1OC2C1COC2=N | CC1OC2C(=N)OCC12 | false | CC1CC2C(C)CCC12 | N=C1OCC2COC12 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
82,409 | 2.28605 | 1.82265 | 1.19498 | 3.5728 | 74.58 | -0.2423 | -0.0144 | 0.2279 | 1,071.9826 | 0.159778 | -423.046672 | -423.038425 | -423.037481 | -423.079684 | 31.377 | CC1C2OC2CCC1=O | CC1C(=O)CCC2OC21 | false | CC1CCC2CC2C1C | O=C1CCC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
75,488 | 2.60826 | 1.48931 | 1.13954 | 1.149 | 85.04 | -0.2135 | 0.0228 | 0.2364 | 1,172.7909 | 0.182286 | -387.091983 | -387.08325 | -387.082306 | -387.124742 | 34.437 | CC1=CCOC2(C)CC12 | CC1=CCOC2(C)CC12 | true | CC1CCCC2(C)CC12 | C1=CC2CC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
64,241 | 2.92185 | 1.01193 | 0.92191 | 2.7765 | 73.3 | -0.2593 | -0.0008 | 0.2586 | 1,339.2617 | 0.156042 | -460.174136 | -460.164409 | -460.163465 | -460.2096 | 34.497 | CC1(C)OCC1OC=O | CC1(C)OCC1OC=O | true | CCCC1CCC1(C)C | C1COC1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
44,973 | 3.85166 | 1.20944 | 1.04735 | 2.4453 | 77.15 | -0.2476 | 0.0177 | 0.2653 | 1,135.1918 | 0.124008 | -400.719827 | -400.712036 | -400.711092 | -400.752178 | 30.369 | N=C1CC2(CC2O1)C#C | C#CC12CC(=N)OC1C2 | false | CCC12CC(C)CC1C2 | N=C1CC2CC2O1 | 121.139 | 33.0997 | 0.77587 | 2 | 1 |
49,832 | 1.94694 | 1.76032 | 1.11436 | 3.1905 | 69.31 | -0.2657 | -0.0442 | 0.2216 | 1,077.4605 | 0.098266 | -436.64307 | -436.634626 | -436.633681 | -436.676924 | 30.011 | N=C1OC(C=O)C1C#C | C#CC1C(=N)OC1C=O | false | CCC1CC(C)C1CC | N=C1CCO1 | 123.111 | 30.9867 | -0.18923 | 3 | 1 |
54,506 | 3.14608 | 1.42518 | 1.14609 | 2.6763 | 77.52 | -0.2271 | -0.0171 | 0.21 | 1,100.2908 | 0.14713 | -401.949541 | -401.94129 | -401.940346 | -401.98271 | 31.263 | CC(=O)C12CN1CC=C2 | CC(=O)C12C=CCN1C2 | false | CC(C)C12CCCC1C2 | C1=CC2CN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
54,612 | 2.50118 | 1.43209 | 0.92758 | 1.6802 | 77.43 | -0.2376 | -0.03 | 0.2076 | 1,228.606 | 0.146944 | -439.13085 | -439.121446 | -439.120502 | -439.165692 | 33.456 | CC1=C(COC1)C(N)=O | CC1=C(C(N)=O)COC1 | false | CC(C)C1CCCC1C | C1=CCOC1 | 127.143 | 32.7134 | -0.1816 | 2 | 1 |
1,222 | 7.28478 | 1.46278 | 1.28107 | 4.8085 | 56.94 | -0.2503 | -0.0292 | 0.221 | 914.0963 | 0.110889 | -361.723581 | -361.715618 | -361.714674 | -361.756517 | 26.582 | CC(=O)COC=N | CC(=O)COC=N | true | CCCCC(C)C | 101.105 | 25.4167 | 0.19907 | 3 | 1 | |
90,722 | 4.12323 | 1.14906 | 1.04359 | 1.5559 | 83.34 | -0.2363 | 0.0747 | 0.311 | 1,239.2994 | 0.182476 | -387.048696 | -387.040357 | -387.039412 | -387.081707 | 32.754 | CC1OC2C1CC21CC1 | CC1OC2C1CC21CC1 | true | CC1CC2C1CC21CC1 | C1OC2C1CC21CC1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
53,804 | 2.93457 | 1.30059 | 0.99031 | 1.7949 | 71.56 | -0.2361 | -0.0596 | 0.1765 | 1,187.0833 | 0.135347 | -455.148893 | -455.139923 | -455.138978 | -455.182817 | 34.104 | NC(=N)C(=O)C1(O)CC1 | N=C(N)C(=O)C1(O)CC1 | false | CC(C)C(C)C1(C)CC1 | C1CC1 | 128.131 | 31.1049 | -0.98363 | 3 | 3 |
34,810 | 4.14518 | 1.33238 | 1.25255 | 5.1501 | 68.19 | -0.2572 | 0.0221 | 0.2793 | 987.2117 | 0.115087 | -416.74619 | -416.739739 | -416.738794 | -416.777034 | 25.854 | N#CC1C2NC1C1OC21 | N#CC1C2NC1C1OC21 | true | CCC1C2CC1C1CC21 | C1C2NC1C1OC21 | 122.127 | 28.4757 | -0.75242 | 3 | 1 |
87,421 | 3.84293 | 1.41516 | 1.262 | 0.8383 | 79.3 | -0.217 | 0.0821 | 0.2991 | 1,050.3745 | 0.159978 | -381.958801 | -381.951364 | -381.95042 | -381.990397 | 29.929 | CN1CC11C2C3C1CN23 | CN1CC12C1CN3C1C32 | false | CC1CC12C1CC3C1C32 | C1C2C3C(N13)C21CN1 | 122.171 | 33.133 | -0.6332 | 2 | 0 |
27,560 | 4.3965 | 1.11458 | 0.95505 | 1.5637 | 68.45 | -0.2191 | 0.0236 | 0.2427 | 1,189.4895 | 0.113519 | -453.941398 | -453.933898 | -453.932954 | -453.973877 | 28.214 | OC1=NC(=CO1)N1CC1 | Oc1nc(N2CC2)co1 | false | CC1CCC(C2CC2)C1 | c1nc(N2CC2)co1 | 126.115 | 30.3808 | 0.2002 | 4 | 1 |
60,223 | 3.3935 | 0.93094 | 0.86749 | 1.0333 | 87.57 | -0.2356 | 0.0322 | 0.2678 | 1,483.4735 | 0.204666 | -388.30503 | -388.295225 | -388.29428 | -388.340566 | 36.592 | CC(C)OC1CC=CC1 | CC(C)OC1CC=CC1 | true | CC(C)CC1CCCC1 | C1=CCCC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
59,355 | 2.8342 | 1.02537 | 0.85305 | 1.2438 | 88.79 | -0.2507 | 0.0719 | 0.3226 | 1,480.3175 | 0.227155 | -389.490191 | -389.479381 | -389.478437 | -389.525561 | 40.761 | CC(C)C1CC(O)C1C | CC(C)C1CC(O)C1C | true | CC(C)C1CC(C)C1C | C1CCC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
63,649 | 3.80864 | 0.766 | 0.72707 | 1.7083 | 87.35 | -0.2551 | 0.0864 | 0.3415 | 1,679.0265 | 0.20394 | -388.263206 | -388.253153 | -388.252209 | -388.298638 | 37.49 | CC1(C)CC1CC1CO1 | CC1(C)CC1CC1CO1 | true | CC1(C)CC1CC1CC1 | C1CC1CC1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
4,569 | 5.62859 | 1.50652 | 1.19841 | 1.8469 | 76.65 | -0.2048 | -0.0097 | 0.1951 | 989.2595 | 0.132847 | -342.859894 | -342.85253 | -342.851586 | -342.891471 | 28.005 | CC1=CN=C(N)C=C1 | Cc1ccc(N)nc1 | false | CC1CCC(C)CC1 | c1ccncc1 | 108.144 | 33.3864 | 0.97222 | 2 | 1 |
33,162 | 2.9861 | 1.05731 | 0.84077 | 2.1484 | 89.92 | -0.1902 | 0.0486 | 0.2388 | 1,455.7261 | 0.194626 | -367.26161 | -367.251916 | -367.250972 | -367.296644 | 35.82 | CCCN1C=CC=C1C | CCCn1cccc1C | false | CCCC1CCCC1C | c1cc[nH]c1 | 123.199 | 39.46 | 2.20652 | 1 | 0 |
93,600 | 5.00876 | 0.99751 | 0.85656 | 5.6182 | 69.18 | -0.2775 | -0.0496 | 0.2279 | 1,261.6257 | 0.113397 | -453.956274 | -453.948159 | -453.947214 | -453.989151 | 29.505 | OC1COC(=NC1)C#N | N#CC1=NCC(O)CO1 | false | CCC1CCC(C)CC1 | C1=NCCCO1 | 126.115 | 29.8738 | -0.70042 | 4 | 1 |
116,209 | 2.3361 | 1.39924 | 1.02255 | 1.4602 | 85.76 | -0.2401 | 0.0892 | 0.3292 | 1,282.1827 | 0.206258 | -388.290501 | -388.281282 | -388.280338 | -388.324931 | 35.258 | CCC1OCCC11CC1 | CCC1OCCC12CC2 | false | CCC1CCCC12CC2 | C1CC2(CC2)CO1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
97,436 | 5.35439 | 0.58811 | 0.54675 | 2.4728 | 82.06 | -0.2632 | 0.0109 | 0.2742 | 1,994.8265 | 0.156769 | -419.218888 | -419.208279 | -419.207335 | -419.256279 | 35.845 | CN=COCC(C)C#N | CN=COCC(C)C#N | true | CCCCCC(C)CC | 126.159 | 35.145 | 0.82078 | 3 | 0 | |
9,365 | 8.1194 | 0.76849 | 0.71455 | 0.6698 | 66.12 | -0.2552 | 0.0151 | 0.2703 | 1,573.9686 | 0.151052 | -422.099801 | -422.089942 | -422.088998 | -422.135959 | 32.309 | COCCC(=O)OC | COCCC(=O)OC | true | CCCCC(C)CC | 118.132 | 28.509 | 0.1959 | 3 | 0 | |
130,734 | 2.74322 | 1.73684 | 1.06682 | 2.4158 | 69.12 | -0.2663 | -0.1174 | 0.1489 | 1,002.9431 | 0.078037 | -468.781162 | -468.773896 | -468.772952 | -468.814767 | 25.695 | O=C1NN=NC=CC1=O | O=c1ccnn[nH]c1=O | false | CC1CCCCCC1C | O=c1ccnn[nH]c1=O | 125.087 | 28.9227 | -1.4749 | 4 | 1 |
9,817 | 3.24148 | 1.80189 | 1.28261 | 1.6925 | 66.59 | -0.2481 | -0.0918 | 0.1564 | 945.1734 | 0.128136 | -383.749751 | -383.741439 | -383.740495 | -383.783242 | 29.756 | CC1(CC1)C(=O)C=O | CC1(C(=O)C=O)CC1 | false | CCC(C)C1(C)CC1 | C1CC1 | 112.128 | 28.412 | 0.5545 | 2 | 0 |
37,334 | 3.32822 | 1.84108 | 1.76671 | 2.9703 | 72.43 | -0.2311 | 0.0818 | 0.3129 | 854.9365 | 0.151891 | -401.890917 | -401.88504 | -401.884096 | -401.920718 | 26.191 | C1C2C1C1OC2C2NC12 | C1C2C1C1OC2C2NC21 | false | C1C2C1C1CC2C2CC21 | C1C2C1C1OC2C2NC21 | 123.155 | 30.9697 | -0.2561 | 2 | 1 |
71,041 | 3.39684 | 1.54463 | 1.26686 | 4.7072 | 78.38 | -0.2362 | -0.081 | 0.1552 | 993.8779 | 0.123621 | -400.642888 | -400.635588 | -400.634644 | -400.674339 | 28.945 | CC12NC3=CC(=O)C1C23 | CC12NC3=CC(=O)C1C32 | false | CC1CC2CC3(C)C1C23 | O=C1C=C2NC3C1C23 | 121.139 | 31.6107 | 0.0609 | 2 | 1 |
57,637 | 3.13813 | 0.9249 | 0.88089 | 1.0923 | 84.85 | -0.2594 | 0.038 | 0.2974 | 1,438.1254 | 0.179145 | -387.042538 | -387.032222 | -387.031278 | -387.077651 | 38.852 | CC(O)(CC1CC1)C#C | C#CC(C)(O)CC1CC1 | false | CCC(C)(C)CC1CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
117,876 | 3.42483 | 0.56611 | 0.51342 | 4.0122 | 92.58 | -0.2613 | -0.0561 | 0.2052 | 2,170.2591 | 0.17939 | -387.081705 | -387.070468 | -387.069524 | -387.120497 | 38.104 | CCCC(C)C#CC=O | CCCC(C)C#CC=O | true | CCCCC(C)CCC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
118,930 | 2.4991 | 1.16397 | 1.06122 | 3.3385 | 71.96 | -0.2501 | 0.003 | 0.2531 | 1,265.3796 | 0.156932 | -460.18337 | -460.173676 | -460.172732 | -460.218577 | 34.393 | CCOC1(C)COC1=O | CCOC1(C)COC1=O | true | CCCC1(C)CCC1C | O=C1CCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
1,117 | 4.45898 | 1.29871 | 1.11497 | 0.6587 | 52.49 | -0.1945 | 0.0443 | 0.2387 | 1,015.4306 | 0.099507 | -377.830859 | -377.821977 | -377.821033 | -377.866584 | 28.935 | NC(=[NH2+])CC([O-])=O | NC(=[NH2+])CC(=O)[O-] | false | CC(C)CC(C)C | 102.093 | 20.7438 | -3.7573 | 2 | 2 | |
41,696 | 3.0462 | 1.80491 | 1.51618 | 1.2376 | 73.34 | -0.244 | 0.0739 | 0.3179 | 928.6626 | 0.162214 | -422.992131 | -422.985445 | -422.984501 | -423.023072 | 27.708 | C1OC2C3CC(C3)OC12 | C1C2CC1C1OCC1O2 | false | C1CC2C1CC1CC2C1 | C1C2CC1C1OCC1O2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
124,287 | 4.43757 | 1.02694 | 0.84263 | 2.2878 | 73.83 | -0.2584 | -0.0576 | 0.2008 | 1,335.8096 | 0.122549 | -437.915217 | -437.906344 | -437.9054 | -437.949662 | 30.962 | CC(=O)C1=NOC(C)=C1 | CC(=O)c1cc(C)on1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 125.127 | 31.2445 | 1.18562 | 3 | 0 |
39,455 | 2.42867 | 1.78339 | 1.20466 | 2.2139 | 79.63 | -0.2357 | 0.0247 | 0.2604 | 1,069.0129 | 0.173665 | -403.137322 | -403.129655 | -403.128711 | -403.169194 | 30.798 | C1C2CCCN=COC12 | C1=NCCCC2CC2O1 | false | C1CCCC2CC2CC1 | C1=NCCCC2CC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
10,410 | 2.63642 | 1.96251 | 1.40716 | 3.6191 | 68.71 | -0.2379 | 0.0248 | 0.2626 | 936.0282 | 0.143186 | -360.013197 | -360.005032 | -360.004088 | -360.045661 | 29.794 | CNC1(CNC1)C#N | CNC1(C#N)CNC1 | false | CCC1(CC)CCC1 | C1CNC1 | 111.148 | 30.2734 | -0.92862 | 3 | 2 |
75,321 | 2.41821 | 1.6982 | 1.17852 | 2.4549 | 75.17 | -0.2466 | -0.0387 | 0.2079 | 1,064.9343 | 0.13455 | -421.832531 | -421.82435 | -421.823406 | -421.865161 | 30.759 | CC1=CCC2OC12C=O | CC1=CCC2OC12C=O | true | CCC12CC1CCC2C | C1=CC2OC2C1 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
53,189 | 3.34643 | 0.96908 | 0.89318 | 1.939 | 89.61 | -0.2175 | 0.0401 | 0.2577 | 1,429.1889 | 0.169495 | -365.952422 | -365.942763 | -365.941819 | -365.987897 | 35.01 | CC#CC1N2CCC12C | CC#CC1N2CCC12C | true | CCCC1C2CCC12C | C1CN2CC12 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
82,179 | 2.81982 | 1.62506 | 1.27534 | 3.0745 | 78.02 | -0.2365 | 0.0727 | 0.3092 | 1,067.7966 | 0.171119 | -403.116626 | -403.108383 | -403.107439 | -403.148894 | 32.643 | CC1C2NC2C2(C)OC12 | CC1C2NC2C2(C)OC12 | true | CC1C2CC2C2(C)CC12 | C1C2NC2C2OC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
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