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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
121,755 | 3.77379 | 0.67566 | 0.5996 | 2.5095 | 74.48 | -0.2449 | 0.0624 | 0.3073 | 1,888.8825 | 0.169249 | -477.464868 | -477.454024 | -477.45308 | -477.502994 | 36.919 | CCOC(=O)NCCO | CCOC(=O)NCCO | true | CCCCC(C)CCC | 133.147 | 32.1105 | -0.2752 | 3 | 2 | |
59,911 | 4.3105 | 0.719 | 0.6845 | 2.4584 | 77.17 | -0.2639 | 0.0064 | 0.2703 | 1,710.0015 | 0.157489 | -456.399001 | -456.388635 | -456.387691 | -456.435906 | 35.974 | CC(C)NC(=O)OC=N | CC(C)NC(=O)OC=N | true | CCCC(C)CC(C)C | 130.147 | 33.5364 | 0.72807 | 3 | 2 | |
72,589 | 2.20049 | 1.67578 | 1.48227 | 3.2077 | 68.15 | -0.2626 | -0.0017 | 0.2608 | 998.513 | 0.134312 | -458.98207 | -458.97346 | -458.972516 | -459.01511 | 32.056 | CC12CCC1(O)C(=O)O2 | CC12CCC1(O)C(=O)O2 | true | CC1CC2(C)CCC12C | O=C1OC2CCC12 | 128.127 | 28.6808 | -0.1732 | 3 | 1 |
7,011 | 2.38706 | 1.96218 | 1.52573 | 2.2769 | 71.02 | -0.2396 | 0.0677 | 0.3073 | 972.0963 | 0.174217 | -386.135933 | -386.126622 | -386.125678 | -386.169143 | 34.858 | CC1OC(C)C1(C)O | CC1OC(C)C1(C)O | true | CC1CC(C)C1(C)C | C1COC1 | 116.16 | 30.6328 | 0.5446 | 2 | 1 |
65,336 | 3.55952 | 1.04494 | 0.98129 | 1.0168 | 83.76 | -0.238 | 0.0364 | 0.2744 | 1,282.6968 | 0.156743 | -385.827405 | -385.818103 | -385.817159 | -385.861391 | 35.566 | OC1(CC1C#C)C1CC1 | C#CC1CC1(O)C1CC1 | false | CCC1CC1(C)C1CC1 | C1CC1C1CC1 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
14,834 | 2.98278 | 1.67465 | 1.13748 | 1.7559 | 71.89 | -0.2246 | 0.026 | 0.2506 | 1,073.5854 | 0.152728 | -381.09313 | -381.084035 | -381.083091 | -381.127835 | 31.261 | COC1CNC1=NC | CN=C1NCC1OC | false | CCC1CCC1CC | N=C1CCN1 | 114.148 | 32.1587 | -0.3671 | 2 | 1 |
4,429 | 3.4162 | 1.86183 | 1.22342 | 3.8575 | 70.21 | -0.1827 | 0.0392 | 0.2219 | 973.5649 | 0.129958 | -379.964412 | -379.95602 | -379.955076 | -379.997196 | 30.13 | CC1=C(C)OC(=N)N1 | Cc1[nH]c(=N)oc1C | false | CC1CC(C)C(C)C1 | N=c1[nH]cco1 | 112.132 | 28.3874 | 0.70401 | 2 | 2 |
97,334 | 6.54521 | 0.65524 | 0.62431 | 1.7102 | 83.03 | -0.2543 | -0.0242 | 0.2301 | 1,797.7794 | 0.147849 | -435.276378 | -435.267056 | -435.266112 | -435.311262 | 32.899 | CN=CNC(=O)C1CN1 | CN=CNC(=O)C1CN1 | true | CCCCC(C)C1CC1 | C1CN1 | 127.147 | 34.3494 | -1.2675 | 3 | 2 |
93,266 | 2.29907 | 1.66333 | 1.22278 | 2.4463 | 67.6 | -0.2503 | 0.0225 | 0.2727 | 1,053.783 | 0.147317 | -476.267299 | -476.258264 | -476.25732 | -476.300505 | 34.358 | CC1(O)C(O)CNC1=O | CC1(O)C(=O)NCC1O | false | CC1CCC(C)C1(C)C | O=C1CCCN1 | 131.131 | 29.6403 | -1.7719 | 3 | 3 |
119,540 | 3.10417 | 1.0611 | 0.87276 | 2.5508 | 76.69 | -0.2409 | -0.0249 | 0.216 | 1,380.2799 | 0.157096 | -423.012218 | -423.003069 | -423.002125 | -423.046936 | 33.285 | CCCC12OC1CC2=O | CCCC12OC1CC2=O | true | CCCC12CC1CC2C | O=C1CC2OC12 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
39,766 | 2.95641 | 1.85061 | 1.50279 | 1.8428 | 78.17 | -0.2551 | 0.086 | 0.3411 | 937.4339 | 0.161492 | -385.825257 | -385.818619 | -385.817674 | -385.855797 | 28.534 | C1C2C1C1CC2C11CO1 | C1C2C1C1CC2C12CO2 | false | C1C2C1C1CC2C12CC2 | C1C2C1C1CC2C12CO2 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
61,174 | 3.25808 | 0.88553 | 0.8059 | 4.2414 | 82.5 | -0.2362 | 0.0111 | 0.2473 | 1,460.1504 | 0.156345 | -382.02833 | -382.018 | -382.017056 | -382.063747 | 37.119 | CC(C#C)N(C)CC#N | C#CC(C)N(C)CC#N | false | CCCC(C)C(C)CC | 122.171 | 36.538 | 0.46348 | 2 | 0 | |
87,220 | 4.16152 | 0.86255 | 0.83472 | 1.6526 | 74.99 | -0.2373 | 0.0531 | 0.2904 | 1,439.2167 | 0.169672 | -440.228614 | -440.219165 | -440.218221 | -440.263427 | 35.592 | OC1CC1(O)CC1CN1 | OC1CC1(O)CC1CN1 | true | CC1CC1(C)CC1CC1 | C1CC1CC1CN1 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
17,307 | 2.8341 | 2.42058 | 1.74305 | 3.5258 | 67.64 | -0.2118 | 0.0671 | 0.2789 | 815.2211 | 0.142279 | -363.772276 | -363.765263 | -363.764319 | -363.802938 | 28.301 | CC12C(O)C1C1NC21 | CC12C(O)C1C1NC12 | false | CC1C2C3CC3C12C | C1C2C1C1NC21 | 111.144 | 28.3155 | -0.6626 | 2 | 2 |
65,924 | 3.08249 | 1.10121 | 1.09411 | 1.4131 | 85.41 | -0.2516 | 0.0679 | 0.3196 | 1,285.2242 | 0.206114 | -388.272368 | -388.263292 | -388.262348 | -388.306124 | 35.539 | OC1(CCC1)C1CCC1 | OC1(C2CCC2)CCC1 | false | CC1(C2CCC2)CCC1 | C1CC(C2CCC2)C1 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
42,401 | 3.43842 | 0.93033 | 0.84446 | 2.2709 | 81.35 | -0.2384 | -0.0129 | 0.2255 | 1,447.8416 | 0.170179 | -403.119257 | -403.110117 | -403.109173 | -403.154699 | 33.25 | O=C(CN1CC1)C1CC1 | O=C(CN1CC1)C1CC1 | true | CC(CC1CC1)C1CC1 | O=C(CN1CC1)C1CC1 | 125.171 | 34.171 | 0.2811 | 2 | 0 |
1,188 | 4.62576 | 1.69979 | 1.66693 | 3.2052 | 56.14 | -0.2573 | 0.0541 | 0.3115 | 822.4301 | 0.146175 | -383.983835 | -383.975187 | -383.974242 | -384.016109 | 31.604 | CC(O)(CO)CO | CC(O)(CO)CO | true | CCC(C)(C)CC | 106.121 | 24.7954 | -1.278 | 3 | 3 | |
54,233 | 2.17925 | 1.55621 | 1.3567 | 1.3372 | 69.36 | -0.2442 | -0.0408 | 0.2034 | 1,044.0573 | 0.134824 | -455.17754 | -455.168351 | -455.167407 | -455.211629 | 33.541 | CC1(NCC1=O)C(N)=O | CC1(C(N)=O)NCC1=O | false | CC(C)C1(C)CCC1C | O=C1CNC1 | 128.131 | 30.6091 | -1.5973 | 3 | 2 |
73,452 | 2.28331 | 1.87768 | 1.55794 | 2.1089 | 74.3 | -0.2281 | 0.0696 | 0.2978 | 970.2253 | 0.159748 | -422.994899 | -422.987004 | -422.98606 | -423.026658 | 31.607 | CC12COC3CC1C23O | CC12COC3CC1C32O | false | CC12CCC3CC1C32C | C1OC2CC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
20,898 | 4.72913 | 1.41545 | 1.17407 | 2.3112 | 67.75 | -0.2124 | 0.029 | 0.2413 | 1,023.5059 | 0.131893 | -379.949666 | -379.942052 | -379.941107 | -379.982088 | 28.102 | CCN1C=CC(O)=N1 | CCn1ccc(O)n1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 112.132 | 29.5658 | 0.6086 | 3 | 1 |
68,418 | 2.60282 | 1.855 | 1.43027 | 2.4683 | 74.44 | -0.223 | 0.0551 | 0.2781 | 965.4804 | 0.161614 | -419.138906 | -419.131477 | -419.130533 | -419.17027 | 30.645 | OC12CN(C1)CC21CN1 | OC12CN(C1)CC21CN1 | true | CC12CC(C1)CC21CC1 | C1C2CN1CC21CN1 | 126.159 | 32.1235 | -1.6113 | 3 | 2 |
69,292 | 3.92555 | 1.12342 | 0.99012 | 5.1988 | 77.28 | -0.2528 | -0.0446 | 0.2082 | 1,176.417 | 0.12472 | -400.760365 | -400.752578 | -400.751634 | -400.792488 | 30.175 | OC12CC1C(=CC2)C#N | N#CC1=CCC2(O)CC12 | false | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 121.139 | 31.3698 | 0.59108 | 2 | 1 |
59,934 | 2.3028 | 0.99983 | 0.82091 | 4.8236 | 78.57 | -0.2762 | 0.0154 | 0.2915 | 1,453.8777 | 0.144573 | -401.926513 | -401.91629 | -401.915346 | -401.962071 | 36.731 | CC(O)CC(C#C)C#N | C#CC(C#N)CC(C)O | false | CCC(CC)CC(C)C | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
71,883 | 2.65934 | 1.81418 | 1.32713 | 1.4874 | 82.17 | -0.2317 | 0.0822 | 0.314 | 1,047.961 | 0.181975 | -387.064133 | -387.055982 | -387.055037 | -387.096039 | 33.21 | CC12CC3CC(C)(O1)C23 | CC12CC3CC(C)(O1)C32 | false | CC12CC3CC(C)(C1)C32 | C1C2CC3OC1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
41,857 | 2.41779 | 2.1098 | 1.71444 | 2.6549 | 70.83 | -0.2491 | 0.0271 | 0.2762 | 881.3758 | 0.152123 | -439.105748 | -439.099209 | -439.098265 | -439.136349 | 26.92 | C1OCC2CC1OC=N2 | C1=NC2COCC(C2)O1 | false | C1CC2CCCC(C1)C2 | C1=NC2COCC(C2)O1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
24,545 | 3.98747 | 1.74679 | 1.21468 | 3.7987 | 76.63 | -0.2193 | -0.1038 | 0.1155 | 919.9205 | 0.092467 | -415.621795 | -415.615911 | -415.614967 | -415.651946 | 23.548 | O1C=CN=C2C=NC=C12 | c1coc2cncc-2n1 | false | C1CCC2CCCC2C1 | c1coc2cncc-2n1 | 120.111 | 30.92 | 1.1744 | 3 | 0 |
107,510 | 1.97506 | 1.61543 | 1.08939 | 4.2395 | 83.1 | -0.2699 | 0.0296 | 0.2994 | 1,192.8323 | 0.171155 | -366.00976 | -366.000824 | -365.99988 | -366.043659 | 33.506 | CCC12CC1CC2C#N | CCC12CC1CC2C#N | true | CCC1CC2CC12CC | C1CC2CC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
43,534 | 2.54114 | 1.50914 | 1.08628 | 2.7546 | 70.46 | -0.2717 | -0.0058 | 0.2659 | 1,081.3575 | 0.098883 | -436.611927 | -436.603942 | -436.602998 | -436.644721 | 29.536 | N=C1OC(C#C)C11CO1 | C#CC1OC(=N)C12CO2 | false | CCC1CC(C)C12CC2 | N=C1OCC12CO2 | 123.111 | 30.1157 | -0.23533 | 3 | 1 |
24,647 | 4.4688 | 1.24686 | 1.01761 | 1.7847 | 80.74 | -0.2288 | -0.0407 | 0.1881 | 1,135.6923 | 0.127098 | -396.947554 | -396.940441 | -396.939497 | -396.979694 | 26.799 | C1CN1C1=CN=CC=N1 | c1cnc(N2CC2)cn1 | false | C1CCC(C2CC2)CC1 | c1cnc(N2CC2)cn1 | 121.143 | 34.245 | 0.2966 | 3 | 0 |
92,512 | 2.74293 | 1.45194 | 1.0984 | 2.7509 | 81.77 | -0.23 | -0.0136 | 0.2164 | 1,172.5302 | 0.18365 | -387.119095 | -387.110673 | -387.109729 | -387.152375 | 32.511 | CC1CC2CCC2C1=O | CC1CC2CCC2C1=O | true | CC1CC2CCC2C1C | O=C1CCC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
111,976 | 2.3622 | 1.32 | 1.07579 | 2.3598 | 79.53 | -0.2516 | -0.002 | 0.2497 | 1,234.4985 | 0.182927 | -424.236646 | -424.227441 | -424.226497 | -424.270581 | 35.353 | CCC1C=CC(O)C1O | CCC1C=CC(O)C1O | true | CCC1CCC(C)C1C | C1=CCCC1 | 128.171 | 34.9346 | 0.3042 | 2 | 2 |
86,819 | 5.1312 | 0.7198 | 0.7014 | 4.0384 | 78.56 | -0.2173 | 0.0561 | 0.2734 | 1,665.1985 | 0.17118 | -436.479312 | -436.469669 | -436.468725 | -436.514665 | 35.333 | CN1CC(C1)NC(N)=O | CN1CC(NC(N)=O)C1 | false | CC(C)CC1CC(C)C1 | C1CNC1 | 129.163 | 34.0041 | -1.0313 | 2 | 2 |
112,296 | 2.77179 | 1.3432 | 1.00434 | 3.2977 | 80.85 | -0.2504 | 0.0279 | 0.2783 | 1,234.203 | 0.172166 | -403.167875 | -403.159462 | -403.158518 | -403.201034 | 32.367 | CCC1OC(=N)C2CC12 | CCC1OC(=N)C2CC12 | true | CCC1CC(C)C2CC12 | N=C1OCC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
51,545 | 4.70554 | 0.74821 | 0.7192 | 3.0313 | 84.93 | -0.2419 | -0.0177 | 0.2242 | 1,620.1473 | 0.18122 | -387.075627 | -387.066302 | -387.065358 | -387.111019 | 34.03 | O=CCC1CC11CCC1 | O=CCC1CC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
35,813 | 2.99181 | 1.4308 | 1.13451 | 3.7799 | 74.8 | -0.2603 | 0.0321 | 0.2924 | 1,083.4405 | 0.150238 | -401.96274 | -401.955214 | -401.954269 | -401.994988 | 28.892 | N#CC1CCC2OCC12 | N#CC1CCC2OCC12 | true | CCC1CCC2CCC12 | C1CC2COC2C1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
126,561 | 2.94268 | 1.01877 | 0.80972 | 1.9702 | 85.44 | -0.2271 | 0.0312 | 0.2583 | 1,482.5134 | 0.1832 | -383.310741 | -383.300965 | -383.30002 | -383.346522 | 35.188 | CCCC1=NNC=C1C | CCCc1n[nH]cc1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 124.187 | 37.3197 | 1.67062 | 1 | 1 |
107,224 | 3.97284 | 1.24232 | 1.12019 | 2.6241 | 66.53 | -0.2586 | 0.0523 | 0.3109 | 1,092.849 | 0.135802 | -458.919081 | -458.911452 | -458.910508 | -458.951473 | 29.491 | OCC12CC3OC3C1O2 | OCC12CC3OC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2OC2C2OC12 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
24,287 | 4.00198 | 1.55214 | 1.22093 | 1.4008 | 78.96 | -0.1724 | 0.0502 | 0.2226 | 999.1313 | 0.140148 | -380.879559 | -380.87282 | -380.871876 | -380.910252 | 28.225 | C1C2NC3=CNC=C3C12 | c1[nH]cc2c1NC1CC21 | false | C1CC2CC3CC3C2C1 | c1[nH]cc2c1NC1CC21 | 120.155 | 35.5614 | 1.2961 | 1 | 2 |
86,224 | 2.47384 | 1.23474 | 0.88394 | 6.1297 | 79.77 | -0.2355 | 0.0381 | 0.2737 | 1,333.3129 | 0.172413 | -399.340101 | -399.330647 | -399.329703 | -399.375454 | 35.031 | CC1CC(N)C(N1)C#N | CC1CC(N)C(C#N)N1 | false | CCC1CC(C)CC1C | C1CCNC1 | 125.175 | 34.5911 | -0.41232 | 3 | 2 |
101,850 | 5.10697 | 0.58759 | 0.57027 | 2.1167 | 75.65 | -0.2572 | 0.0622 | 0.3194 | 1,949.9992 | 0.180798 | -461.332625 | -461.322485 | -461.321541 | -461.368874 | 36.508 | OCC(O)CCC1CO1 | OCC(O)CCC1CO1 | true | CCC(C)CCC1CC1 | C1CO1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
82,802 | 2.76208 | 1.52027 | 1.47832 | 0.0881 | 88 | -0.2469 | 0.0787 | 0.3256 | 1,064.1948 | 0.209668 | -351.136694 | -351.129038 | -351.128094 | -351.168366 | 32.155 | CC1C2CC3CC(C3)C12 | CC1C2CC3CC(C3)C12 | true | CC1C2CC3CC(C3)C12 | C1C2CC1C1CC1C2 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
20,257 | 3.62843 | 2.96227 | 2.40135 | 1.4235 | 69.46 | -0.2309 | 0.0819 | 0.3128 | 665.2597 | 0.146225 | -326.671018 | -326.665849 | -326.664905 | -326.699847 | 22.741 | C1C2CN3C4C3C2C14 | C1C2CN3C4C1C2C43 | false | C1C2CC3C4C1C2C34 | C1C2CN3C4C1C2C43 | 107.156 | 29.369 | 0.3187 | 1 | 0 |
10,360 | 2.42731 | 1.49015 | 1.11782 | 0.9744 | 81.71 | -0.2426 | 0.0789 | 0.3216 | 1,228.325 | 0.220664 | -351.408406 | -351.397541 | -351.396597 | -351.444109 | 38.867 | CCC(OC)C(C)C | CCC(OC)C(C)C | true | CCC(CC)C(C)C | 116.204 | 35.926 | 2.0674 | 1 | 0 | |
89,987 | 3.21179 | 1.21085 | 1.0476 | 2.3325 | 82.74 | -0.2026 | 0.0774 | 0.28 | 1,254.9477 | 0.193071 | -404.305881 | -404.296495 | -404.29555 | -404.34016 | 35.147 | CC1N(C)CC11CCO1 | CC1N(C)CC12CCO2 | false | CC1CC2(CCC2)C1C | C1CC2(CNC2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
123,118 | 5.17836 | 0.59211 | 0.57805 | 5.8001 | 73.41 | -0.2457 | 0.0235 | 0.2692 | 1,933.0293 | 0.170132 | -477.437764 | -477.427635 | -477.426691 | -477.474507 | 35.08 | COCC[NH2+]CC([O-])=O | COCC[NH2+]CC(=O)[O-] | false | CCCCCCC(C)C | 133.147 | 28.5424 | -3.0539 | 3 | 1 | |
56,653 | 3.04831 | 1.13284 | 0.94987 | 3.6459 | 76.46 | -0.2517 | 0.0045 | 0.2562 | 1,279.6837 | 0.157172 | -419.19483 | -419.184661 | -419.183717 | -419.229981 | 36.563 | CC1NC1(C)C(O)C#N | CC1NC1(C)C(O)C#N | true | CCC(C)C1(C)CC1C | C1CN1 | 126.159 | 32.6225 | -0.37872 | 3 | 2 |
85,910 | 2.5258 | 1.47671 | 1.29523 | 2.5829 | 81.95 | -0.2355 | 0.0745 | 0.31 | 1,136.3284 | 0.193457 | -404.345212 | -404.336031 | -404.335086 | -404.378354 | 36.06 | CC1OC(C)(C)C2NC12 | CC1OC(C)(C)C2NC12 | true | CC1CC(C)(C)C2CC12 | C1OCC2NC12 | 127.187 | 35.3377 | 0.5241 | 2 | 1 |
72,544 | 2.63937 | 1.72917 | 1.7213 | 0.7094 | 70.17 | -0.2518 | 0.0842 | 0.336 | 934.0211 | 0.160581 | -460.170508 | -460.162843 | -460.161899 | -460.202476 | 30.202 | CC12COC(CO1)CO2 | CC12COC(CO1)CO2 | true | CC12CCC(CC1)CC2 | C1OC2COC1CO2 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
56,058 | 3.84141 | 0.78733 | 0.65868 | 0.6211 | 75.31 | -0.2665 | -0.02 | 0.2465 | 1,640.8612 | 0.120186 | -437.882621 | -437.872664 | -437.87172 | -437.91891 | 33.968 | CC(=O)OC=NCC#C | C#CCN=COC(C)=O | false | CCCCCCC(C)C | 125.127 | 33.958 | 0.211 | 3 | 0 | |
79,673 | 2.74408 | 1.52674 | 1.19822 | 1.4816 | 76.99 | -0.2203 | 0.017 | 0.2373 | 1,046.9458 | 0.122585 | -400.609969 | -400.601968 | -400.601024 | -400.642087 | 31.456 | OC1C2N3CC3C12C#C | C#CC12C(O)C1N1CC12 | false | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 121.139 | 31.5548 | -0.9531 | 2 | 1 |
105,204 | 1.98468 | 1.61451 | 1.08246 | 2.9832 | 76.45 | -0.2355 | -0.026 | 0.2095 | 1,193.1707 | 0.168355 | -440.270681 | -440.260658 | -440.259714 | -440.305601 | 36.591 | CN1CC1(CO)C(C)=O | CC(=O)C1(CO)CN1C | false | CCC1(C(C)C)CC1C | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
3,713 | 6.9613 | 1.94664 | 1.66785 | 3.0629 | 59.36 | -0.2518 | -0.0069 | 0.2449 | 754.7058 | 0.114351 | -324.581906 | -324.575436 | -324.574491 | -324.612826 | 23.049 | CCC1=CC=NO1 | CCc1ccno1 | false | CCC1CCCC1 | c1cnoc1 | 97.117 | 25.881 | 1.237 | 2 | 0 |
60,287 | 3.89468 | 0.62666 | 0.56888 | 2.8508 | 92.77 | -0.2429 | 0.0295 | 0.2724 | 2,086.4723 | 0.213468 | -405.566622 | -405.555042 | -405.554098 | -405.604434 | 41.327 | CC(C)OC=NC(C)C | CC(C)N=COC(C)C | false | CC(C)CCCC(C)C | 129.203 | 39.849 | 1.8481 | 2 | 0 | |
73,247 | 2.29276 | 1.91771 | 1.37063 | 1.3882 | 67.41 | -0.255 | -0.0384 | 0.2166 | 968.9854 | 0.136285 | -458.973711 | -458.966083 | -458.965139 | -459.005731 | 29.665 | OC12COC1CCC2=O | O=C1CCC2OCC12O | false | CC1CCC2CCC12C | O=C1CCC2OCC12 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
26,532 | 2.3978 | 1.84965 | 1.05249 | 7.1098 | 76.68 | -0.2003 | -0.0136 | 0.1867 | 1,082.7966 | 0.126403 | -434.135098 | -434.126913 | -434.125969 | -434.167678 | 30.964 | CC1=C(N)C(=O)N=CN1 | Cc1[nH]cnc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cc[nH]cn1 | 125.131 | 34.0071 | -0.33948 | 3 | 2 |
31,059 | 2.52191 | 1.31831 | 0.91277 | 1.5176 | 76.73 | -0.1862 | 0.0465 | 0.2327 | 1,294.1582 | 0.148174 | -435.301214 | -435.291813 | -435.290868 | -435.335607 | 34.039 | CNC1=C(O)NC(C)=N1 | CNc1nc(C)[nH]c1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 127.147 | 34.5362 | 0.46542 | 3 | 3 |
48,654 | 2.4996 | 1.40511 | 1.1436 | 2.4804 | 76.25 | -0.2451 | -0.0429 | 0.2022 | 1,091.4206 | 0.109961 | -420.55604 | -420.547818 | -420.546874 | -420.588993 | 30.545 | O=CC12CC1(OC2)C#C | C#CC12CC1(C=O)CO2 | false | CCC12CCC1(CC)C2 | C1OC2CC12 | 122.123 | 30.63 | -0.0224 | 2 | 0 |
36,497 | 4.22831 | 1.07782 | 0.94068 | 5.2483 | 68.9 | -0.2746 | 0.0364 | 0.311 | 1,205.9962 | 0.124751 | -437.879497 | -437.871747 | -437.870803 | -437.912495 | 28.401 | N#CCC1OCC2OC12 | N#CCC1OCC2OC12 | true | CCCC1CCC2CC12 | C1OCC2OC12 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
107,479 | 2.15171 | 1.69869 | 1.25682 | 2.2025 | 82.2 | -0.2211 | 0.065 | 0.2861 | 1,116.5674 | 0.182862 | -383.198827 | -383.190097 | -383.189152 | -383.232014 | 33.821 | CCC12CN1CC21CN1 | CCC12CN1CC21CN1 | true | CCC12CC1CC21CC1 | C1C2N1CC21CN1 | 124.187 | 35.3287 | -0.1936 | 2 | 1 |
124,703 | 3.78703 | 0.98512 | 0.91573 | 3.2134 | 73.58 | -0.2567 | 0.0011 | 0.2578 | 1,308.9904 | 0.148299 | -435.261302 | -435.252486 | -435.251542 | -435.295829 | 31.775 | CC(CO)N1C=CN=N1 | CC(CO)n1ccnn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 127.147 | 31.8188 | -0.1686 | 4 | 1 |
25,663 | 5.59317 | 0.78471 | 0.69412 | 1.8341 | 89.49 | -0.2172 | -0.0235 | 0.1937 | 1,620.5342 | 0.123337 | -400.77187 | -400.762772 | -400.761828 | -400.808538 | 31.181 | CC#CC1=NC=C(C)O1 | CC#Cc1ncc(C)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 121.139 | 33.792 | 1.35442 | 2 | 0 |
75,971 | 2.20433 | 1.92856 | 1.06666 | 3.3329 | 70.28 | -0.2568 | -0.0086 | 0.2482 | 1,085.5389 | 0.138152 | -455.236516 | -455.228107 | -455.227163 | -455.270051 | 30.56 | CN1C(=O)CCNC1=O | CN1C(=O)CCNC1=O | true | CC1CCCC(C)C1C | O=C1CCNC(=O)N1 | 128.131 | 30.7857 | -0.4419 | 2 | 1 |
94,097 | 4.57365 | 0.97731 | 0.85177 | 2.2112 | 74.02 | -0.2386 | -0.0111 | 0.2276 | 1,346.3993 | 0.13666 | -455.192209 | -455.183489 | -455.182545 | -455.226962 | 30.651 | CC1COC(NC=O)=N1 | CC1COC(NC=O)=N1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 128.131 | 32.0487 | -0.4929 | 3 | 1 |
90,453 | 3.37741 | 1.05625 | 1.04846 | 0.1027 | 92.86 | -0.2514 | 0.0818 | 0.3331 | 1,356.9118 | 0.229368 | -352.370776 | -352.361024 | -352.36008 | -352.404719 | 38.081 | CC1CC2C(C1)C2(C)C | CC1CC2C(C1)C2(C)C | true | CC1CC2C(C1)C2(C)C | C1CC2CC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
93,676 | 2.45967 | 1.42622 | 1.18506 | 1.6562 | 81.15 | -0.2391 | 0.0654 | 0.3045 | 1,191.1239 | 0.204274 | -425.440626 | -425.430529 | -425.429585 | -425.474862 | 38.604 | CC1OCC(C)(C)C1O | CC1OCC(C)(C)C1O | true | CC1CCC(C)(C)C1C | C1CCOC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
36,952 | 4.6743 | 0.83191 | 0.74472 | 0.9036 | 86.98 | -0.2391 | 0.078 | 0.3171 | 1,602.2565 | 0.206343 | -388.265068 | -388.256094 | -388.25515 | -388.299885 | 34.077 | C1CC(C1)OC1CCC1 | C1CC(OC2CCC2)C1 | false | C1CC(CC2CCC2)C1 | C1CC(OC2CCC2)C1 | 126.199 | 36.363 | 2.108 | 1 | 0 |
113,173 | 3.0148 | 1.05158 | 0.89795 | 3.3575 | 80.28 | -0.2283 | 0.0305 | 0.2588 | 1,383.0384 | 0.180997 | -420.424775 | -420.414512 | -420.413568 | -420.459974 | 37.851 | CCN1CC1(C)C(N)=O | CCN1CC1(C)C(N)=O | true | CCC1CC1(C)C(C)C | C1CN1 | 128.175 | 34.8464 | -0.4341 | 2 | 1 |
131,603 | 4.74343 | 1.08779 | 0.88974 | 4.5407 | 57.84 | -0.3121 | -0.1024 | 0.2097 | 1,176.2373 | 0.075729 | -502.064023 | -502.056082 | -502.055138 | -502.097585 | 26.595 | OCC(=O)N1N=NN=N1 | O=C(CO)n1nnnn1 | false | CCC(C)C1CCCC1 | n1nn[nH]n1 | 129.079 | 23.3243 | -2.2994 | 7 | 1 |
103,808 | 2.33522 | 1.35235 | 1.03291 | 3.2054 | 80.14 | -0.2415 | 0.0434 | 0.2849 | 1,255.8079 | 0.181485 | -420.433853 | -420.423825 | -420.422881 | -420.468443 | 37.639 | CCC1(C)CN1C(N)=O | CCC1(C)CN1C(N)=O | true | CCC1(C)CC1C(C)C | C1CN1 | 128.175 | 34.9854 | 0.5494 | 1 | 1 |
131,206 | 3.20111 | 1.64632 | 1.10626 | 3.8584 | 67.74 | -0.1969 | 0.0299 | 0.2268 | 1,025.5698 | 0.115094 | -453.940904 | -453.933443 | -453.932499 | -453.973169 | 27.322 | OC1=C2OCCN2N=C1 | Oc1cnn2c1OCC2 | false | CC1CCC2CCCC12 | c1cc2n(n1)CCO2 | 126.115 | 29.3868 | -0.0189 | 4 | 1 |
50,470 | 4.30316 | 1.01129 | 0.84667 | 1.5246 | 69.35 | -0.2302 | -0.0431 | 0.1871 | 1,288.933 | 0.137427 | -455.180216 | -455.171858 | -455.170914 | -455.213825 | 30.454 | O=CC1CNC(=O)CN1 | O=CC1CNC(=O)CN1 | true | CCC1CCC(C)CC1 | O=C1CNCCN1 | 128.131 | 30.8644 | -1.7267 | 3 | 2 |
72,798 | 2.58523 | 1.64604 | 1.25588 | 1.4658 | 85.24 | -0.2329 | 0.0234 | 0.2563 | 1,087.6769 | 0.184171 | -387.093918 | -387.085852 | -387.084908 | -387.125894 | 33.01 | OC12CCC1=CCCC2 | OC12CCCC=C1CC2 | false | CC12CCCCC1CC2 | C1=C2CCC2CCC1 | 124.183 | 36.1178 | 1.6216 | 1 | 1 |
102,205 | 3.28697 | 0.921 | 0.76856 | 3.419 | 78.29 | -0.2602 | 0.0193 | 0.2795 | 1,452.4015 | 0.144252 | -401.918563 | -401.908096 | -401.907152 | -401.955368 | 35.98 | COC(CC#C)CC#N | C#CCC(CC#N)OC | false | CCCC(CC)CCC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
98,813 | 3.07249 | 1.25068 | 0.90415 | 2.9442 | 73.44 | -0.2523 | -0.0071 | 0.2451 | 1,262.1632 | 0.135706 | -455.173196 | -455.164216 | -455.163272 | -455.207747 | 31.506 | COC(=N)N1CCC1=O | COC(=N)N1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 128.131 | 31.0657 | -0.20013 | 3 | 1 |
46,698 | 3.00017 | 1.83695 | 1.39952 | 3.4034 | 67.28 | -0.2288 | -0.0263 | 0.2025 | 913.7356 | 0.126154 | -437.838189 | -437.831456 | -437.830512 | -437.869405 | 26.832 | O=C1COC2C3NC1C23 | O=C1COC2C3NC1C32 | false | CC1CCC2C3CC1C23 | O=C1COC2C3NC1C32 | 125.127 | 28.9487 | -1.0755 | 3 | 1 |
101,217 | 3.64941 | 0.91828 | 0.7976 | 2.9068 | 77.74 | -0.2591 | 0.029 | 0.2882 | 1,473.4542 | 0.169077 | -440.279124 | -440.269371 | -440.268427 | -440.314489 | 34.993 | COC(C)C1CC(=N)O1 | COC(C)C1CC(=N)O1 | true | CCC(C)C1CC(C)C1 | N=C1CCO1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
97,611 | 2.15782 | 0.80714 | 0.61803 | 3.9035 | 87.56 | -0.2566 | 0.0225 | 0.2791 | 1,852.3909 | 0.168042 | -403.125836 | -403.114814 | -403.11387 | -403.16467 | 37.426 | CCC#CC(C)OC=N | CCC#CC(C)OC=N | true | CCCCC(C)CCC | 125.171 | 37.3977 | 1.41197 | 2 | 1 | |
9,085 | 5.3279 | 0.83752 | 0.75638 | 1.9022 | 63.39 | -0.2641 | -0.0349 | 0.2292 | 1,394.1427 | 0.116408 | -399.813227 | -399.804319 | -399.803375 | -399.847891 | 30.065 | OC(CCC=O)C#N | N#CC(O)CCC=O | false | CCCCC(C)CC | 113.116 | 26.9178 | -0.15002 | 3 | 1 | |
116,026 | 2.90188 | 1.31437 | 0.9515 | 4.6145 | 78.53 | -0.2457 | -0.0602 | 0.1855 | 1,225.6219 | 0.160836 | -423.066426 | -423.058188 | -423.057244 | -423.099385 | 31.64 | OCC1CCC=CC1=O | O=C1C=CCCC1CO | false | CCC1CCCCC1C | O=C1C=CCCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
52,374 | 6.66408 | 0.58509 | 0.5415 | 4.4225 | 70.85 | -0.2618 | -0.0675 | 0.1943 | 1,883.836 | 0.106887 | -457.723353 | -457.713312 | -457.712368 | -457.760425 | 32.907 | O=CCOCC(=O)C#C | C#CC(=O)COCC=O | false | CCCCCC(C)CC | 126.111 | 30.723 | -0.5958 | 3 | 0 | |
37,345 | 2.62545 | 2.04481 | 1.96889 | 2.192 | 73.04 | -0.2449 | 0.0239 | 0.2688 | 840.1044 | 0.152189 | -401.947972 | -401.941871 | -401.940926 | -401.978011 | 26.432 | C1C2C1C1CC2OC=N1 | C1=NC2CC(O1)C1CC21 | false | C1CC2CC(C1)C1CC21 | C1=NC2CC(O1)C1CC21 | 123.155 | 33.367 | 0.8219 | 2 | 0 |
19,138 | 3.31588 | 1.62943 | 1.31987 | 2.7752 | 72.63 | -0.2488 | -0.0233 | 0.2256 | 984.6599 | 0.152988 | -347.787226 | -347.779269 | -347.778325 | -347.819699 | 29.881 | O=CC1(CC1)C1CC1 | O=CC1(C2CC2)CC1 | false | CCC1(C2CC2)CC1 | C1CC1C1CC1 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
78,090 | 2.64253 | 1.27851 | 1.02946 | 2.0357 | 86.31 | -0.2291 | 0.0408 | 0.2699 | 1,247.6132 | 0.16894 | -365.939877 | -365.930583 | -365.929639 | -365.973426 | 35.702 | CC1N2C(CC12C)C#C | C#CC1CC2(C)C(C)N12 | false | CCC1CC2(C)C(C)C12 | C1CN2CC12 | 121.183 | 36.944 | 0.8547 | 1 | 0 |
55,138 | 3.41972 | 1.28701 | 1.10518 | 3.9862 | 80.61 | -0.2248 | 0.0431 | 0.2679 | 1,162.7908 | 0.172489 | -403.167151 | -403.158927 | -403.157983 | -403.200926 | 31.3 | CC(=O)N1CC2CC1C2 | CC(=O)N1CC2CC1C2 | true | CC(C)C1CC2CC1C2 | C1NC2CC1C2 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
107,048 | 3.77483 | 1.05818 | 0.94151 | 2.7298 | 82.44 | -0.2298 | 0.0668 | 0.2967 | 1,333.0122 | 0.195162 | -404.339514 | -404.330342 | -404.329398 | -404.373241 | 35.284 | CC1CCC2(CO)NC12 | CC1CCC2(CO)NC12 | true | CCC12CCC(C)C1C2 | C1CC2NC2C1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
9,987 | 2.88059 | 1.48621 | 1.02121 | 3.3339 | 68.64 | -0.2724 | -0.0074 | 0.265 | 1,087.7643 | 0.091654 | -361.368716 | -361.360092 | -361.359148 | -361.402648 | 29.881 | N=COC(C#C)C#C | C#CC(C#C)OC=N | false | CCCC(CC)CC | 107.112 | 31.3227 | 0.24507 | 2 | 1 | |
103,711 | 2.862 | 1.14654 | 0.95991 | 2.0124 | 86.4 | -0.2337 | 0.0557 | 0.2894 | 1,325.6232 | 0.178304 | -387.04748 | -387.03677 | -387.035826 | -387.08257 | 40.03 | CCC1(O)CC1(C)C#C | C#CC1(C)CC1(O)CC | false | CCC1(C)CC1(C)CC | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
43,401 | 2.81122 | 1.42632 | 0.98094 | 3.8582 | 81.41 | -0.2414 | -0.0535 | 0.1879 | 1,170.5413 | 0.135905 | -384.692773 | -384.684584 | -384.68364 | -384.725636 | 31.255 | O=C1C=CCCC1C#C | C#CC1CCC=CC1=O | false | CCC1CCCCC1C | O=C1C=CCCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
7,160 | 5.97173 | 0.79309 | 0.73726 | 3.9757 | 72.34 | -0.275 | 0.0325 | 0.3075 | 1,494.9201 | 0.163948 | -365.080363 | -365.070625 | -365.069681 | -365.115478 | 33.845 | CC(CCO)CC#N | CC(CC#N)CCO | false | CCCC(C)CCC | 113.16 | 31.0968 | 0.91858 | 2 | 1 | |
114,887 | 2.92499 | 1.14676 | 1.03242 | 0.1319 | 91.57 | -0.2713 | 0.0772 | 0.3486 | 1,338.1517 | 0.231789 | -352.371481 | -352.362695 | -352.361751 | -352.404887 | 35.124 | CCC1CC2CCCC12 | CCC1CC2CCCC12 | true | CCC1CC2CCCC12 | C1CC2CCC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
52,342 | 9.11755 | 0.44268 | 0.43548 | 2.4079 | 74.46 | -0.2603 | -0.0357 | 0.2245 | 2,331.1971 | 0.120556 | -475.043513 | -475.033733 | -475.032789 | -475.080229 | 32.017 | O=CCCN=COC=O | O=CCCN=COC=O | true | CCCCCCCCC | 129.115 | 31.189 | -0.2233 | 4 | 0 | |
90,027 | 2.81047 | 1.23553 | 1.02589 | 1.3827 | 85.98 | -0.234 | 0.0812 | 0.3152 | 1,296.2933 | 0.204979 | -388.281797 | -388.272433 | -388.271489 | -388.316044 | 36.053 | CC1CC2(CCC2C)O1 | CC1CC2(CCC2C)O1 | true | CC1CC2(CCC2C)C1 | C1CC2(C1)CCO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
122,576 | 4.26992 | 0.74609 | 0.69412 | 0.8032 | 88.04 | -0.2325 | 0.0321 | 0.2646 | 1,730.6159 | 0.205815 | -388.300717 | -388.291004 | -388.29006 | -388.336378 | 35.48 | CCOCC1CC=CC1 | CCOCC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
26,386 | 4.1173 | 0.92382 | 0.89868 | 1.4709 | 83.44 | -0.1784 | 0.0398 | 0.2181 | 1,408.057 | 0.170814 | -403.178034 | -403.168805 | -403.167861 | -403.213001 | 34.479 | CC(C)NC1=CC=CO1 | CC(C)Nc1ccco1 | false | CC(C)CC1CCCC1 | c1ccoc1 | 125.171 | 37.4667 | 2.0999 | 2 | 1 |
123,018 | 4.4796 | 0.56278 | 0.53151 | 0.9138 | 91.29 | -0.2395 | 0.0909 | 0.3303 | 2,220.5432 | 0.226904 | -389.479339 | -389.468214 | -389.467269 | -389.516672 | 39.886 | CCCCOC1CC1C | CCCCOC1CC1C | true | CCCCCC1CC1C | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
127,697 | 4.4033 | 1.09935 | 0.88946 | 2.8722 | 70.01 | -0.2587 | -0.0597 | 0.199 | 1,260.7878 | 0.11201 | -450.134341 | -450.12571 | -450.124766 | -450.16871 | 29.297 | CN1N=NC(=N1)C(C)=O | CC(=O)c1nnn(C)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 126.119 | 28.8025 | -0.5873 | 5 | 0 |
102,138 | 2.76165 | 0.83271 | 0.66122 | 5.3669 | 82.44 | -0.2681 | 0.0191 | 0.2872 | 1,678.1729 | 0.144499 | -401.928784 | -401.917991 | -401.917046 | -401.96665 | 35.907 | COC(CC#N)C#CC | CC#CC(CC#N)OC | false | CCCC(CC)CCC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
107,154 | 4.40061 | 1.04277 | 0.97568 | 1.5809 | 76.71 | -0.2506 | 0.0835 | 0.3341 | 1,264.7734 | 0.157588 | -422.958733 | -422.950175 | -422.949231 | -422.992089 | 32.431 | COC12CC1C1(CO1)C2 | COC12CC1C1(CO1)C2 | true | CCC12CC1C1(CC1)C2 | C1C2CC3(CO3)C12 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
116,252 | 1.95656 | 1.55911 | 0.97404 | 2.9995 | 75.43 | -0.2303 | 0.0226 | 0.2528 | 1,237.5395 | 0.160511 | -419.207809 | -419.198672 | -419.197728 | -419.242871 | 32.629 | CNC1COCC1C#N | CNC1COCC1C#N | true | CCC1CCCC1CC | C1CCOC1 | 126.159 | 32.7697 | -0.25562 | 3 | 1 |
84,261 | 2.96714 | 1.56173 | 1.10291 | 3.3097 | 75.51 | -0.24 | -0.0116 | 0.2284 | 1,093.8702 | 0.137145 | -418.033062 | -418.025084 | -418.02414 | -418.066036 | 29.382 | CC1N=C2CCN2C1=O | CC1N=C2CCN2C1=O | true | CC1CC2CCC2C1C | O=C1CN=C2CCN12 | 124.143 | 33.227 | 0.0193 | 2 | 0 |
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