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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
104,489 | 2.58775 | 1.3725 | 1.0814 | 3.1986 | 83.63 | -0.2465 | -0.0154 | 0.2311 | 1,199.7717 | 0.182037 | -387.078334 | -387.069393 | -387.068449 | -387.111815 | 34.114 | CCC1(C=O)C2CCC12 | CCC1(C=O)C2CCC21 | false | CCC1(CC)C2CCC21 | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
97,337 | 6.43421 | 0.67804 | 0.64679 | 0.9924 | 80.52 | -0.2598 | -0.0184 | 0.2414 | 1,764.8732 | 0.145919 | -439.10808 | -439.098649 | -439.097705 | -439.143346 | 33.011 | CN=COC(=O)C1CC1 | CN=COC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 127.143 | 33.232 | 0.5977 | 3 | 0 |
133,312 | 2.3466 | 1.89523 | 1.04924 | 4.817 | 65.92 | -0.2257 | -0.0465 | 0.1792 | 1,022.451 | 0.090575 | -494.064566 | -494.057157 | -494.056213 | -494.096322 | 28.17 | NC1=C(F)C(=O)NN=C1 | Nc1cn[nH]c(=O)c1F | false | CC1CCCC(C)C1C | O=c1cccn[nH]1 | 129.094 | 29.2281 | -0.5088 | 3 | 2 |
6,657 | 7.10076 | 0.75028 | 0.69442 | 6.8656 | 66.1 | -0.2589 | 0.0184 | 0.2772 | 1,518.169 | 0.12952 | -379.978385 | -379.969039 | -379.968095 | -380.014276 | 31.277 | NC(=O)CCCC#N | N#CCCCC(N)=O | false | CCCCCC(C)C | 112.132 | 28.6584 | 0.16558 | 2 | 1 | |
59,071 | 2.05949 | 1.43644 | 1.06102 | 3.1124 | 83.9 | -0.2451 | 0.0162 | 0.2613 | 1,246.5362 | 0.18053 | -383.266268 | -383.256047 | -383.255103 | -383.301178 | 37.361 | CC(C)N1C(C)C1C#N | CC(C)N1C(C)C1C#N | true | CCC1C(C)C1C(C)C | C1CN1 | 124.187 | 35.838 | 0.99108 | 2 | 0 |
5,330 | 4.38451 | 1.406 | 1.38787 | 4.1238 | 72.69 | -0.2176 | 0.0368 | 0.2544 | 992.412 | 0.155169 | -344.028616 | -344.020655 | -344.019711 | -344.062091 | 29.246 | CC(C)N1C=CN=C1 | CC(C)n1ccnc1 | false | CC(C)C1CCCC1 | c1c[nH]cn1 | 110.16 | 32.612 | 1.464 | 2 | 0 |
133,805 | 3.92517 | 0.69775 | 0.67966 | 2.8297 | 58.69 | -0.2341 | 0.0651 | 0.2993 | 1,616.3345 | 0.131903 | -586.63714 | -586.627552 | -586.626607 | -586.672957 | 33.635 | OCCNCC(F)(F)F | OCCNCC(F)(F)F | true | CCCCCC(C)(C)C | 143.108 | 26.0105 | 0.1306 | 2 | 2 | |
116,106 | 2.28091 | 1.62644 | 1.128 | 3.4913 | 64.81 | -0.2538 | 0.0021 | 0.2559 | 1,098.3064 | 0.135609 | -496.11774 | -496.109184 | -496.10824 | -496.151886 | 30.397 | COC1COCC(=O)O1 | COC1COCC(=O)O1 | true | CCC1CCCC(C)C1 | O=C1COCCO1 | 132.115 | 27.708 | -0.4677 | 4 | 0 |
47,396 | 2.78767 | 1.62885 | 1.25097 | 1.6053 | 72.61 | -0.2644 | 0.02 | 0.2843 | 1,035.9372 | 0.149091 | -439.092063 | -439.084284 | -439.08334 | -439.124649 | 29.592 | N=C1OCOC11CCC1 | N=C1OCOC12CCC2 | false | CC1CCCC12CCC2 | N=C1OCOC12CCC2 | 127.143 | 31.3457 | 0.89067 | 3 | 1 |
93,863 | 2.00208 | 1.69666 | 1.40864 | 1.6365 | 78.3 | -0.2401 | 0.0713 | 0.3113 | 1,081.5217 | 0.182135 | -424.216266 | -424.207247 | -424.206302 | -424.249741 | 34.734 | CC1OCC(O)C11CC1 | CC1OCC(O)C12CC2 | false | CC1CCC(C)C12CC2 | C1CC2(CC2)CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
36,232 | 3.5066 | 0.97101 | 0.84564 | 4.0823 | 85.67 | -0.2517 | 0.0064 | 0.2581 | 1,402.4379 | 0.172991 | -366.056898 | -366.048345 | -366.047401 | -366.090644 | 32.338 | N#CCC1=CCCCC1 | N#CCC1=CCCCC1 | true | CCCC1CCCCC1 | C1=CCCCC1 | 121.183 | 36.781 | 2.40048 | 1 | 0 |
132,791 | 2.40525 | 1.82535 | 1.03885 | 3.9665 | 68.57 | -0.208 | -0.0013 | 0.2067 | 1,040.3683 | 0.102045 | -478.035417 | -478.027913 | -478.026968 | -478.067054 | 29.29 | NC1=C(O)C=CN=C1F | Nc1c(O)ccnc1F | false | CC1CCCC(C)C1C | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
28,944 | 2.89609 | 1.27639 | 1.00655 | 1.0348 | 76.6 | -0.1835 | 0.036 | 0.2196 | 1,178.3832 | 0.123463 | -400.736029 | -400.727268 | -400.726324 | -400.770511 | 32.307 | OC1=CC=CN1CC#C | C#CCn1cccc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 121.139 | 34.9298 | 0.8269 | 2 | 1 |
58,317 | 3.28055 | 0.71463 | 0.61599 | 5.3679 | 83.49 | -0.2755 | 0.0394 | 0.3149 | 1,810.0409 | 0.19195 | -404.373518 | -404.362532 | -404.361588 | -404.410327 | 39.38 | CC(O)C(C)CCC#N | CC(O)C(C)CCC#N | true | CCCCC(C)C(C)C | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
99,306 | 5.77311 | 0.61207 | 0.58005 | 1.2257 | 76.57 | -0.2435 | 0.014 | 0.2575 | 1,922.592 | 0.169795 | -440.291646 | -440.281569 | -440.280625 | -440.328733 | 34.708 | COC(=O)CCC1CN1 | COC(=O)CCC1CN1 | true | CCC(C)CCC1CC1 | C1CN1 | 129.159 | 33.0407 | -0.0886 | 3 | 1 |
47,652 | 2.1115 | 1.88519 | 1.30136 | 2.3467 | 76.7 | -0.2496 | 0.003 | 0.2527 | 1,042.896 | 0.160993 | -423.064989 | -423.057045 | -423.056101 | -423.097265 | 31.057 | O=C1CCC=CCCO1 | O=C1CCC=CCCO1 | true | CC1CCCCCCC1 | O=C1CCC=CCCO1 | 126.155 | 33.95 | 1.2697 | 2 | 0 |
24,855 | 2.55838 | 1.79865 | 1.1449 | 3.777 | 69.39 | -0.2718 | -0.1051 | 0.1668 | 992.3334 | 0.091437 | -448.955666 | -448.948516 | -448.947572 | -448.987729 | 26.352 | N=C1NC(=O)N=CN=C1 | N=c1cncnc(=O)[nH]1 | false | CC1CCCCC(C)C1 | N=c1cncnc(=O)[nH]1 | 124.103 | 28.5074 | -1.35563 | 4 | 2 |
60,172 | 2.88193 | 0.97805 | 0.89376 | 0.5602 | 83.28 | -0.2293 | 0.0794 | 0.3088 | 1,455.8175 | 0.201705 | -425.411362 | -425.400512 | -425.399568 | -425.447111 | 40.579 | CC(C)OC1CC1(C)O | CC(C)OC1CC1(C)O | true | CC(C)CC1CC1(C)C | C1CC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
96,576 | 2.42173 | 1.38379 | 1.00942 | 1.0391 | 79.9 | -0.2402 | 0.0007 | 0.2409 | 1,223.6068 | 0.183881 | -424.213921 | -424.205286 | -424.204342 | -424.246777 | 33.985 | OC1CCCOCC=C1 | OC1C=CCOCCC1 | false | CC1CCCCCCC1 | C1=CCOCCCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
4,639 | 5.54354 | 1.4737 | 1.16421 | 3.1432 | 57.03 | -0.2456 | -0.0755 | 0.1702 | 911.6733 | 0.072755 | -434.601862 | -434.595419 | -434.594474 | -434.632788 | 23.119 | O=CC1=COC(=O)N1 | O=Cc1coc(=O)[nH]1 | false | CCC1CCC(C)C1 | O=c1[nH]cco1 | 113.072 | 24.7162 | -0.2196 | 3 | 1 |
63,166 | 2.22121 | 1.63653 | 1.28467 | 1.5604 | 85.52 | -0.241 | 0.0833 | 0.3243 | 1,138.2814 | 0.205553 | -388.293542 | -388.284112 | -388.283168 | -388.326771 | 36.683 | CC1(C)C2COCC12C | CC1(C)C2COCC21C | false | CC1(C)C2CCCC21C | C1OCC2CC12 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
612 | 5.71808 | 3.36103 | 2.64621 | 1.4054 | 51.92 | -0.2353 | -0.0384 | 0.1969 | 527.941 | 0.107142 | -286.46347 | -286.45723 | -286.456285 | -286.493035 | 21.853 | CN1CC1C=O | CN1CC1C=O | true | CCC1CC1C | C1CN1 | 85.106 | 22.482 | -0.5007 | 2 | 0 |
9,928 | 3.06292 | 1.52537 | 1.38491 | 1.1091 | 75.75 | -0.2338 | 0.0355 | 0.2693 | 1,010.9317 | 0.150355 | -347.758724 | -347.749304 | -347.74836 | -347.79211 | 34.666 | CC1C(C)C1(O)C#C | C#CC1(O)C(C)C1C | false | CCC1(C)C(C)C1C | C1CC1 | 110.156 | 32.1108 | 0.6365 | 1 | 1 |
15,985 | 3.37634 | 1.5 | 1.17551 | 1.7961 | 75 | -0.2542 | 0.0755 | 0.3297 | 1,089.1814 | 0.176527 | -348.979707 | -348.971398 | -348.970454 | -349.012524 | 31.259 | CCC1CCC11CO1 | CCC1CCC12CO2 | false | CCC1CCC12CC2 | C1CC2(C1)CO2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
20,619 | 3.29339 | 2.03364 | 1.26995 | 2.4421 | 63.63 | -0.1957 | 0.0483 | 0.244 | 910.0564 | 0.119505 | -396.002878 | -395.994494 | -395.99355 | -396.035359 | 30.212 | CC1=C(O)NN=C1N | Cc1c(N)n[nH]c1O | false | CC1CCC(C)C1C | c1cn[nH]c1 | 113.12 | 29.4019 | 0.00592 | 3 | 3 |
59,134 | 4.11748 | 1.13394 | 1.03148 | 1.5397 | 78.83 | -0.223 | 0.0606 | 0.2836 | 1,223.9158 | 0.1691 | -403.027216 | -403.018916 | -403.017972 | -403.06009 | 32.456 | CC(C)N1C2C3OC2C13 | CC(C)N1C2C3OC2C31 | false | CC(C)C1C2C3CC2C31 | N1C2C3OC2C13 | 125.171 | 33.212 | 0.2286 | 2 | 0 |
105,291 | 2.25422 | 1.28721 | 1.05757 | 1.938 | 72.88 | -0.261 | -0.0131 | 0.2479 | 1,184.3728 | 0.121332 | -437.831965 | -437.822589 | -437.821645 | -437.866605 | 33.417 | OCC1(CN1C=O)C#C | C#CC1(CO)CN1C=O | false | CCC1CC1(CC)CC | C1CN1 | 125.127 | 31.4198 | -1.1773 | 2 | 1 |
48,667 | 3.81816 | 1.23116 | 1.08474 | 1.6623 | 70.17 | -0.2538 | -0.0766 | 0.1773 | 1,074.8175 | 0.100798 | -436.687877 | -436.68058 | -436.679636 | -436.719888 | 27.321 | O=CC12NC1C(=O)C=C2 | O=CC12C=CC(=O)C1N2 | false | CCC12CCC(C)C1C2 | O=C1C=CC2NC12 | 123.111 | 29.8657 | -0.9652 | 3 | 1 |
130,981 | 4.18227 | 0.97333 | 0.8188 | 2.8672 | 67.62 | -0.2212 | -0.0368 | 0.1843 | 1,312.4451 | 0.113805 | -450.122973 | -450.114771 | -450.113827 | -450.157203 | 28.793 | O=CCNC1=NNN=C1 | O=CCNc1cn[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]n1 | 126.119 | 30.9364 | -0.5845 | 4 | 2 |
115,143 | 2.94527 | 1.2553 | 0.96476 | 2.5589 | 62.53 | -0.2454 | -0.1105 | 0.135 | 1,166.1638 | 0.110804 | -494.907311 | -494.898797 | -494.897853 | -494.941513 | 30.065 | OCC1OCC(=O)C1=O | O=C1COC(CO)C1=O | false | CCC1CCC(C)C1C | O=C1COCC1=O | 130.099 | 26.8398 | -1.4843 | 4 | 1 |
92,240 | 2.50767 | 1.70736 | 1.30948 | 1.4616 | 81.7 | -0.2264 | 0.0765 | 0.3029 | 1,070.0393 | 0.183413 | -387.046163 | -387.038211 | -387.037267 | -387.078428 | 31.768 | CC1CC2CC3COC123 | CC1CC2CC3COC132 | false | CC1CC2CC3CCC132 | C1CC23OCC2CC13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
127,624 | 3.42187 | 1.68133 | 1.13551 | 3.7261 | 77.75 | -0.1946 | 0.0272 | 0.2218 | 1,024.8605 | 0.127396 | -396.954665 | -396.946985 | -396.946041 | -396.98751 | 28.425 | CN1N=CC2=C1NC=C2 | Cn1ncc2cc[nH]c21 | false | CC1CCC2CCCC12 | c1cc2cn[nH]c2[nH]1 | 121.143 | 35.0647 | 0.9014 | 2 | 1 |
4,447 | 3.60802 | 1.95897 | 1.28092 | 5.226 | 53.51 | -0.2102 | 0.038 | 0.2482 | 864.9687 | 0.084719 | -451.838037 | -451.830983 | -451.830039 | -451.869106 | 26.194 | NC1=C(N)OC(=O)O1 | Nc1oc(=O)oc1N | false | CC1CC(C)C(C)C1 | O=c1occo1 | 116.076 | 26.0688 | -0.6028 | 5 | 2 |
54,173 | 2.19233 | 1.25876 | 1.05769 | 4.201 | 77.91 | -0.2414 | -0.0359 | 0.2055 | 1,246.4087 | 0.155869 | -423.051359 | -423.041539 | -423.040594 | -423.086445 | 35.524 | CC(=O)C1(C)CC1C=O | CC(=O)C1(C)CC1C=O | true | CCC1CC1(C)C(C)C | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
18,524 | 5.53407 | 1.14803 | 1.07654 | 2.5805 | 68.65 | -0.2473 | 0.0799 | 0.3272 | 1,151.7601 | 0.152449 | -384.888993 | -384.880974 | -384.88003 | -384.922038 | 29.189 | CCOC1CC2OC12 | CCOC1CC2OC12 | true | CCCC1CC2CC12 | C1CC2OC12 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
83,695 | 2.32323 | 1.82369 | 1.46328 | 2.9885 | 67.26 | -0.2552 | -0.0394 | 0.2158 | 952.872 | 0.135623 | -458.927855 | -458.919934 | -458.91899 | -458.961143 | 29.387 | OC1C2COC2C1C=O | O=CC1C(O)C2COC12 | false | CCC1C(C)C2CCC12 | C1CC2OCC12 | 128.127 | 28.7908 | -0.809 | 3 | 1 |
22,821 | 2.67289 | 1.34818 | 1.0427 | 2.7493 | 84.32 | -0.1882 | -0.009 | 0.1792 | 1,187.2357 | 0.160773 | -419.189544 | -419.180852 | -419.179908 | -419.222499 | 33.563 | CC1CNC=CC1=NO | CC1CNC=CC1=NO | true | CCC1CCCCC1C | N=C1C=CNCC1 | 126.159 | 35.5282 | 0.5696 | 3 | 2 |
81,214 | 3.03389 | 1.66279 | 1.48582 | 1.6758 | 75.17 | -0.2537 | 0.0064 | 0.2602 | 959.442 | 0.149476 | -401.870955 | -401.864041 | -401.863097 | -401.901923 | 28.372 | CC1C2CC11OC=NC21 | CC1C2CC13OC=NC23 | false | CC1C2CC13CCCC23 | C1=NC2C3CC2(C3)O1 | 123.155 | 33.367 | 0.8219 | 2 | 0 |
39,559 | 4.17141 | 1.59651 | 1.32152 | 1.7144 | 72.83 | -0.2263 | 0.0016 | 0.2279 | 938.1672 | 0.12718 | -400.752722 | -400.746489 | -400.745545 | -400.783043 | 25.752 | C1C=CC2C3N=COC123 | C1=CC2C3N=COC23C1 | false | C1CC2C3CCCC23C1 | C1=CC2C3N=COC23C1 | 121.139 | 33.343 | 0.742 | 2 | 0 |
16,882 | 4.0361 | 2.02702 | 1.58342 | 4.9154 | 60.95 | -0.2437 | 0.0462 | 0.2899 | 800.8403 | 0.121599 | -399.83037 | -399.823932 | -399.822988 | -399.860973 | 24.926 | O=C1NC2CC2CO1 | O=C1NC2CC2CO1 | true | CC1CCC2CC2C1 | O=C1NC2CC2CO1 | 113.116 | 26.3787 | 0.1147 | 2 | 1 |
1,688 | 4.11772 | 1.70212 | 1.28946 | 2.4166 | 63.48 | -0.2553 | 0.0631 | 0.3184 | 957.8159 | 0.169985 | -348.056093 | -348.047277 | -348.046333 | -348.088867 | 32.331 | CC(C)C(O)CO | CC(C)C(O)CO | true | CCC(C)C(C)C | 104.149 | 27.9306 | -0.0044 | 2 | 2 | |
46,588 | 2.75441 | 1.80572 | 1.35874 | 3.0809 | 72.35 | -0.2423 | -0.0245 | 0.2178 | 966.8448 | 0.136778 | -421.809968 | -421.802803 | -421.801859 | -421.841453 | 28.472 | O=C1CCC23CCC12O3 | O=C1CCC23CCC12O3 | true | CC1CCC23CCC12C3 | O=C1CCC23CCC12O3 | 124.139 | 30.022 | 0.6509 | 2 | 0 |
110,629 | 2.34414 | 1.35794 | 1.04789 | 0.2514 | 89.83 | -0.1993 | 0.083 | 0.2824 | 1,290.9948 | 0.205223 | -351.083796 | -351.074596 | -351.073651 | -351.117632 | 36.135 | CCC1C2C3CC3C12C | CCC1C2C3CC3C12C | true | CCC1C2C3CC3C12C | C1C2C1C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
109,596 | 2.91248 | 1.05254 | 1.00184 | 2.459 | 79.13 | -0.2329 | 0.0379 | 0.2708 | 1,281.4282 | 0.15681 | -422.969355 | -422.959518 | -422.958574 | -423.003576 | 37.118 | CC1(C#C)C(O)C1CO | C#CC1(C)C(O)C1CO | false | CCC1C(C)C1(C)CC | C1CC1 | 126.155 | 33.5226 | -0.3911 | 2 | 2 |
19,948 | 3.93447 | 1.48364 | 1.14113 | 1.463 | 65.52 | -0.245 | -0.0268 | 0.2182 | 1,018.5429 | 0.129404 | -383.72116 | -383.713566 | -383.712621 | -383.754056 | 27.319 | O=C1CCC1C1CO1 | O=C1CCC1C1CO1 | true | CC1CCC1C1CC1 | O=C1CCC1C1CO1 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
102,151 | 2.41032 | 1.13821 | 0.80592 | 4.8654 | 73.4 | -0.2402 | 0.0139 | 0.2541 | 1,375.413 | 0.147216 | -435.306936 | -435.296873 | -435.295929 | -435.34295 | 35.511 | CNC(CC#N)C(N)=O | CNC(CC#N)C(N)=O | true | CCCC(CC)C(C)C | 127.147 | 32.2721 | -1.02662 | 3 | 2 | |
133,695 | 2.61009 | 1.13051 | 0.96322 | 3.0958 | 62.22 | -0.243 | 0.0792 | 0.3222 | 1,253.7449 | 0.130781 | -549.491442 | -549.482149 | -549.481205 | -549.526041 | 33.318 | CC1C(N1C)C(F)(F)F | CC1C(C(F)(F)F)N1C | false | CC1C(C)C1C(C)(C)C | C1CN1 | 139.12 | 27.068 | 1.2512 | 1 | 0 |
82,362 | 2.14197 | 1.80768 | 1.36947 | 3.2678 | 74.25 | -0.2338 | -0.0273 | 0.2065 | 1,029.94 | 0.15882 | -423.018163 | -423.009905 | -423.00896 | -423.05099 | 31.629 | CC1C2CC2OC1C=O | CC1C(C=O)OC2CC21 | false | CCC1CC2CC2C1C | C1CC2CC2O1 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
82,545 | 2.84174 | 1.36171 | 1.25707 | 0.1606 | 88.56 | -0.2495 | 0.0852 | 0.3347 | 1,154.9406 | 0.207349 | -351.146164 | -351.137622 | -351.136678 | -351.179017 | 34.267 | CC1C2CC3(CC3)CC12 | CC1C2CC3(CC3)CC12 | true | CC1C2CC3(CC3)CC12 | C1C2CC3(CC3)CC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
76,086 | 2.05358 | 1.52606 | 1.17819 | 0.3534 | 86.22 | -0.2108 | 0.0439 | 0.2546 | 1,165.882 | 0.169223 | -365.925347 | -365.915884 | -365.91494 | -365.959702 | 35.478 | CC1C(C#C)C1N1CC1 | C#CC1C(C)C1N1CC1 | false | CCC1C(C)C1C1CC1 | C1CC1N1CC1 | 121.183 | 36.848 | 0.5697 | 1 | 0 |
83,284 | 2.63819 | 1.42428 | 1.25008 | 2.0057 | 77.82 | -0.231 | 0.0746 | 0.3056 | 1,125.0632 | 0.183634 | -424.218219 | -424.209778 | -424.208834 | -424.250886 | 33.51 | CC1CCC2C(O)C2O1 | CC1CCC2C(O)C2O1 | true | CC1CCC2C(C)C2C1 | C1COC2CC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
39,829 | 2.78157 | 1.74443 | 1.37303 | 1.4396 | 81.65 | -0.2257 | 0.0773 | 0.3029 | 1,009.3516 | 0.173002 | -365.954761 | -365.947577 | -365.946632 | -365.986011 | 30.264 | C1C2C1C1(CC1)C1CN21 | C1C2C1C1(CC1)C1CN21 | true | C1C2C3CC3C3(CC3)C12 | C1C2C1C1(CC1)C1CN21 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
53,960 | 2.46441 | 1.24714 | 1.1813 | 2.4013 | 74.93 | -0.2351 | 0.029 | 0.264 | 1,188.3123 | 0.169363 | -440.30992 | -440.300066 | -440.299122 | -440.344434 | 37.416 | CC(O)(C1CC1)C(N)=O | CC(O)(C(N)=O)C1CC1 | false | CC(C)C(C)(C)C1CC1 | C1CC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
87,769 | 3.64854 | 1.05332 | 1.04439 | 1.614 | 87.96 | -0.2159 | 0.0826 | 0.2985 | 1,311.3077 | 0.193599 | -367.161933 | -367.152862 | -367.151917 | -367.19524 | 35.571 | CC1CC11CC2(C)NC12 | CC1CC12CC1(C)NC12 | false | CC1CC12CC1(C)CC12 | C1CC12CC1NC12 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
49,927 | 4.10224 | 1.06174 | 0.94631 | 3.2889 | 74.18 | -0.243 | -0.0355 | 0.2075 | 1,216.4227 | 0.110065 | -420.587685 | -420.579331 | -420.578387 | -420.621598 | 30.103 | O=CC1OC(C=C1)C#C | C#CC1C=CC(C=O)O1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 122.123 | 32.698 | 0.1421 | 2 | 0 |
106,677 | 2.44786 | 1.28578 | 1.07072 | 1.6054 | 86.5 | -0.2225 | 0.084 | 0.3066 | 1,296.7043 | 0.203552 | -388.27203 | -388.261961 | -388.261017 | -388.30663 | 37.995 | CCC12CC1(C)C(C)O2 | CCC12CC1(C)C(C)O2 | true | CCC12CC(C)C1(C)C2 | C1OC2CC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
95,922 | 2.39051 | 1.48608 | 1.19847 | 2.4429 | 77.33 | -0.2425 | 0.0306 | 0.2731 | 1,117.852 | 0.157064 | -422.996722 | -422.98722 | -422.986276 | -423.030811 | 35.551 | CC1OCCC1(O)C#C | C#CC1(O)CCOC1C | false | CCC1(C)CCCC1C | C1CCOC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
39,610 | 3.61511 | 1.2567 | 1.22935 | 0.1328 | 87.15 | -0.2322 | 0.0284 | 0.2606 | 1,125.0581 | 0.184913 | -349.979732 | -349.972131 | -349.971187 | -350.011768 | 31.053 | C1C=CCC11CC=CC1 | C1=CCC2(C1)CC=CC2 | false | C1CCC2(C1)CCCC2 | C1=CCC2(C1)CC=CC2 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
85,893 | 1.75459 | 1.60519 | 1.06443 | 2.7168 | 83.79 | -0.2243 | -0.0275 | 0.1968 | 1,262.7849 | 0.191076 | -404.340948 | -404.330672 | -404.329727 | -404.376107 | 37.638 | CN1CC(C)(C)C1C=O | CN1CC(C)(C)C1C=O | true | CCC1C(C)CC1(C)C | C1CNC1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
7,386 | 3.41139 | 0.99825 | 0.81405 | 1.3 | 81.97 | -0.2611 | 0.08 | 0.3412 | 1,475.5167 | 0.221216 | -351.410348 | -351.399454 | -351.39851 | -351.446746 | 39.116 | CC(C)C(C)CCO | CC(C)C(C)CCO | true | CCCC(C)C(C)C | 116.204 | 35.7048 | 1.6609 | 1 | 1 | |
7,429 | 3.31377 | 1.70707 | 1.14299 | 8.7929 | 64.41 | -0.2235 | -0.0305 | 0.1931 | 1,007.9659 | 0.129275 | -417.091698 | -417.082822 | -417.081878 | -417.125473 | 31.156 | CN(C)C(=[NH2+])C([O-])=O | CN(C)C(=[NH2+])C(=O)[O-] | false | CC(C)C(C)C(C)C | 116.12 | 25.6264 | -3.5445 | 2 | 1 | |
58,939 | 3.45305 | 1.3889 | 1.15166 | 2.26 | 77.92 | -0.2441 | 0.0757 | 0.3198 | 1,116.1359 | 0.171962 | -403.094228 | -403.086211 | -403.085267 | -403.126595 | 32.011 | CC(O)C12CC3CC1N23 | CC(O)C12CC3CC1N32 | false | CC(C)C12CC3CC1C32 | C1C2CC3C1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
98,854 | 3.00543 | 1.13336 | 0.94558 | 1.6858 | 75.98 | -0.2261 | 0.0169 | 0.243 | 1,318.3404 | 0.170153 | -440.292454 | -440.282697 | -440.281753 | -440.328216 | 34.478 | COC(=O)C1NCC1C | COC(=O)C1NCC1C | true | CCC(C)C1CCC1C | C1CNC1 | 129.159 | 32.9707 | -0.2327 | 3 | 1 |
132,515 | 3.13813 | 1.36917 | 0.9589 | 1.4641 | 72.19 | -0.2281 | -0.0234 | 0.2047 | 1,154.6925 | 0.112518 | -461.985396 | -461.977562 | -461.976618 | -462.017943 | 29.478 | CC1=CC=C(O)C(F)=N1 | Cc1ccc(O)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
71,283 | 2.63608 | 1.97006 | 1.41286 | 1.5767 | 82.21 | -0.2251 | 0.0165 | 0.2416 | 983.682 | 0.173102 | -365.981461 | -365.974151 | -365.973207 | -366.01254 | 30.626 | CC12CN3C(CC=C1)C23 | CC12C=CCC3C1N3C2 | false | CC12CCCC3C(C1)C32 | C1=CC2CN3C(C1)C23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
35,547 | 2.63163 | 1.607 | 1.46179 | 1.3907 | 71.88 | -0.2578 | 0.0316 | 0.2895 | 978.5537 | 0.13584 | -421.773782 | -421.766093 | -421.765149 | -421.806229 | 29.664 | C#CC1OC2CCC2O1 | C#CC1OC2CCC2O1 | true | CCC1CC2CCC2C1 | C1OC2CCC2O1 | 124.139 | 31.601 | 0.5235 | 2 | 0 |
44,859 | 3.40253 | 1.67636 | 1.49502 | 2.1313 | 62.94 | -0.2435 | -0.03 | 0.2135 | 879.9315 | 0.114108 | -457.753815 | -457.74761 | -457.746666 | -457.784394 | 25.248 | O=C1CC2OC1C1OC21 | O=C1CC2OC1C1OC21 | true | CC1CC2CC1C1CC21 | O=C1CC2OC1C1OC21 | 126.111 | 26.946 | -0.506 | 3 | 0 |
83,710 | 2.62553 | 1.70477 | 1.22063 | 3.6849 | 71.78 | -0.2423 | 0.0281 | 0.2704 | 1,036.8645 | 0.149406 | -439.116797 | -439.108936 | -439.107992 | -439.149346 | 29.961 | CC1C2OCC2NC1=O | CC1C(=O)NC2COC21 | false | CC1CC2CCC2C1C | O=C1CC2OCC2N1 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
65,210 | 3.42618 | 1.19519 | 1.1187 | 1.4524 | 82.02 | -0.2401 | 0.0796 | 0.3197 | 1,193.9689 | 0.182825 | -387.04069 | -387.032316 | -387.031372 | -387.073562 | 33.653 | OC1(CC1)C1CC2CC12 | OC1(C2CC3CC32)CC1 | false | CC1(C2CC3CC32)CC1 | C1CC1C1CC2CC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
104,581 | 2.43022 | 1.15429 | 0.94487 | 2.4134 | 82.55 | -0.2314 | -0.0072 | 0.2242 | 1,365.6547 | 0.192351 | -404.349868 | -404.339585 | -404.338641 | -404.385883 | 37.617 | CCC1(CC(C)=O)CN1 | CCC1(CC(C)=O)CN1 | true | CCC1(CC(C)C)CC1 | C1CN1 | 127.187 | 36.3227 | 0.7175 | 2 | 1 |
40,911 | 3.38752 | 1.35356 | 1.31483 | 0.0899 | 88.55 | -0.2779 | 0.0909 | 0.3688 | 1,111.9339 | 0.209087 | -351.139404 | -351.131935 | -351.13099 | -351.171058 | 31.547 | C1CC2(C1)CC1CC2C1 | C1CC2(C1)CC1CC2C1 | true | C1CC2(C1)CC1CC2C1 | C1CC2(C1)CC1CC2C1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
70,848 | 2.95553 | 1.90683 | 1.45923 | 0.5561 | 73.79 | -0.241 | 0.0693 | 0.3103 | 947.1064 | 0.146901 | -401.869117 | -401.861685 | -401.860741 | -401.900439 | 30.038 | CC12OC3(C)C4C1N4C23 | CC12OC3(C)C4C1N4C23 | true | CC12CC3(C)C4C(C41)C23 | O1C2C3C1C1C2N31 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
127,125 | 4.0687 | 1.05042 | 0.84979 | 2.4998 | 80.94 | -0.1762 | 0.0489 | 0.2251 | 1,362.2176 | 0.160236 | -415.395203 | -415.385508 | -415.384563 | -415.429695 | 35.194 | CN(C)C1=NNC(N)=C1 | CN(C)c1cc(N)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 126.163 | 37.3271 | 0.0579 | 3 | 2 |
122,297 | 4.49954 | 0.67543 | 0.65012 | 0.3044 | 93.98 | -0.2412 | 0.0873 | 0.3285 | 1,883.2569 | 0.22904 | -352.340153 | -352.330227 | -352.329283 | -352.375614 | 37.458 | CCCCC12CC1CC2 | CCCCC12CCC1C2 | false | CCCCC12CCC1C2 | C1CC2CC12 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
109,331 | 2.25118 | 1.35794 | 1.00556 | 3.602 | 78.78 | -0.2278 | -0.027 | 0.2008 | 1,250.1717 | 0.157604 | -423.038137 | -423.028887 | -423.027943 | -423.073213 | 32.83 | CCC1=CCOC1C=O | CCC1=CCOC1C=O | true | CCC1CCCC1CC | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
61,259 | 3.75406 | 0.82101 | 0.71664 | 4.2141 | 86.93 | -0.3005 | 0.0374 | 0.3379 | 1,602.9398 | 0.194172 | -367.229041 | -367.219339 | -367.218395 | -367.264105 | 35.767 | CC(CC#N)C1CCC1 | CC(CC#N)C1CCC1 | true | CCCC(C)C1CCC1 | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
33,848 | 4.07995 | 1.29697 | 1.1553 | 1.2508 | 77.96 | -0.2378 | 0.0376 | 0.2754 | 1,067.3728 | 0.136099 | -384.633775 | -384.626392 | -384.625448 | -384.665295 | 29.954 | C#CC12CC1C1OC1C2 | C#CC12CC3OC3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2C2OC12 | 120.151 | 32.651 | 0.797 | 1 | 0 |
121,896 | 3.83078 | 0.77182 | 0.6669 | 5.3401 | 72.38 | -0.25 | 0.0205 | 0.2705 | 1,665.2356 | 0.170279 | -477.446256 | -477.436118 | -477.435174 | -477.482263 | 35.885 | COCCC([NH3+])C([O-])=O | COCCC([NH3+])C(=O)[O-] | false | CCCCC(C)C(C)C | 133.147 | 28.1761 | -2.6167 | 3 | 1 | |
130,855 | 4.09293 | 1.24953 | 0.96913 | 7.7467 | 72.64 | -0.2521 | -0.0489 | 0.2032 | 1,134.6205 | 0.102137 | -432.834032 | -432.826871 | -432.825927 | -432.866143 | 25.766 | O=CC1=C2CCN2N=N1 | O=Cc1nnn2c1CC2 | false | CCC1CCC2CCC12 | c1nnn2c1CC2 | 123.115 | 29.1135 | -0.3533 | 4 | 0 |
28,389 | 3.2594 | 1.41798 | 0.98919 | 2.4292 | 71.91 | -0.1895 | -0.0355 | 0.154 | 1,101.8768 | 0.101533 | -473.889907 | -473.882172 | -473.881228 | -473.921859 | 29.827 | NC1=CC=C(O)OC1=O | Nc1ccc(O)oc1=O | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 127.099 | 31.0552 | -0.0724 | 4 | 2 |
21,341 | 6.1289 | 1.32125 | 1.2104 | 3.327 | 52.36 | -0.3429 | -0.0929 | 0.25 | 912.5936 | 0.060309 | -409.591188 | -409.584735 | -409.58379 | -409.623002 | 21.793 | N#CCC1=NON=N1 | N#CCc1nnon1 | false | CCCC1CCCC1 | c1nnon1 | 110.076 | 21.41 | -0.46932 | 5 | 0 |
62,055 | 4.09671 | 0.65727 | 0.59087 | 1.3414 | 85.55 | -0.261 | 0.0336 | 0.2947 | 1,882.2936 | 0.180177 | -387.038715 | -387.028464 | -387.02752 | -387.074778 | 37.606 | OC(CCC1CC1)C#C | C#CC(O)CCC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
53,949 | 2.34935 | 1.27556 | 1.16136 | 2.7014 | 78.57 | -0.2363 | -0.0093 | 0.227 | 1,217.2056 | 0.17887 | -424.233427 | -424.222961 | -424.222016 | -424.269275 | 38.514 | CC(=O)C(C)(O)C1CC1 | CC(=O)C(C)(O)C1CC1 | true | CC(C)C(C)(C)C1CC1 | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
32,620 | 4.66102 | 0.92353 | 0.81811 | 8.0532 | 79.18 | -0.2464 | -0.0163 | 0.2301 | 1,380.9451 | 0.126182 | -396.988413 | -396.980174 | -396.97923 | -397.022141 | 29.549 | CCN1C=NC(=C1)C#N | CCn1cnc(C#N)c1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 121.143 | 32.616 | 0.77468 | 3 | 0 |
9,056 | 4.83933 | 0.90501 | 0.79368 | 3.8691 | 66.45 | -0.281 | 0.0031 | 0.2841 | 1,335.8266 | 0.119011 | -358.861579 | -358.852895 | -358.851951 | -358.895453 | 30.057 | NC(CCC#N)C#N | N#CCCC(N)C#N | false | CCCCC(C)CC | 109.132 | 28.4354 | 0.14106 | 3 | 1 | |
70,829 | 2.26059 | 1.73757 | 1.46864 | 0.4438 | 75.91 | -0.2343 | 0.0727 | 0.307 | 1,033.4279 | 0.155314 | -422.942372 | -422.933368 | -422.932424 | -422.975298 | 34.405 | CC12OC3(C)C1OC23C | CC12OC3(C)C1OC23C | true | CC12CC3(C)C1CC23C | O1C2C3OC2C13 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
57,751 | 3.44954 | 0.69608 | 0.61541 | 4.3647 | 76.64 | -0.2988 | -0.1114 | 0.1874 | 1,733.4374 | 0.097832 | -436.664722 | -436.654942 | -436.653998 | -436.701482 | 32.782 | CC(O)C#CC(=O)C#N | CC(O)C#CC(=O)C#N | true | CCC(C)CCC(C)C | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
76,521 | 2.39626 | 1.20127 | 1.18162 | 3.0545 | 85.28 | -0.2303 | -0.013 | 0.2173 | 1,238.4649 | 0.180818 | -387.099492 | -387.089842 | -387.088898 | -387.134033 | 35.621 | CC1C(C)C11CCC1=O | CC1C(C)C12CCC2=O | false | CC1CCC12C(C)C2C | O=C1CCC12CC2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
84,514 | 2.90801 | 1.6664 | 1.39977 | 1.4606 | 79.67 | -0.2174 | 0.0078 | 0.2252 | 992.8304 | 0.160644 | -385.849076 | -385.841542 | -385.840598 | -385.880593 | 30.764 | OC1C=CC23CC12CC3 | OC1C=CC23CCC12C3 | false | CC1CCC23CCC12C3 | C1=CC23CCC2(C1)C3 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
82,466 | 3.35043 | 1.63147 | 1.42042 | 1.8417 | 66.37 | -0.2357 | 0.05 | 0.2857 | 944.9333 | 0.136361 | -458.91055 | -458.903491 | -458.902547 | -458.941629 | 28.832 | CC12OC3C1OC2C3O | CC12OC3C(O)C1OC32 | false | CC1C2CC3(C)C1CC23 | C1C2OC3C1OC23 | 128.127 | 27.9458 | -0.7142 | 3 | 1 |
26,584 | 2.37439 | 1.84266 | 1.04521 | 4.1758 | 77.54 | -0.1984 | -0.0365 | 0.162 | 1,091.3031 | 0.124977 | -437.955961 | -437.947804 | -437.94686 | -437.988495 | 31.069 | CC1=C(N)C(=O)OC=C1 | Cc1ccoc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cccco1 | 125.127 | 34.1274 | 0.53042 | 3 | 1 |
110,315 | 1.9052 | 1.4601 | 1.00036 | 1.2179 | 86.01 | -0.2407 | 0.072 | 0.3128 | 1,322.5622 | 0.204435 | -388.263387 | -388.253401 | -388.252457 | -388.297945 | 38.012 | CCC1C2C(C)CC12O | CCC1C2C(C)CC12O | true | CCC1C2C(C)CC12C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
45,978 | 3.21972 | 1.56524 | 1.14186 | 2.6354 | 62.69 | -0.2647 | -0.0564 | 0.2082 | 994.9824 | 0.101136 | -473.836918 | -473.829601 | -473.828657 | -473.869441 | 26.747 | O=C1COC(=O)N2CC12 | O=C1COC(=O)N2CC12 | true | CC1CCC(C)C2CC12 | O=C1COC(=O)N2CC12 | 127.099 | 26.849 | -0.6101 | 3 | 0 |
71,971 | 2.76129 | 1.72826 | 1.24093 | 4.9126 | 74.13 | -0.2506 | -0.0053 | 0.2454 | 999.7627 | 0.123966 | -400.696959 | -400.689406 | -400.688462 | -400.728815 | 29.191 | CC12CC3OC1(C#N)C23 | CC12CC3OC1(C#N)C32 | false | CCC12CC3CC1(C)C32 | C1C2OC3C1C23 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
20,423 | 6.36229 | 1.55055 | 1.36582 | 2.5227 | 63.25 | -0.2428 | 0.0143 | 0.2571 | 877.3033 | 0.110508 | -374.895204 | -374.888743 | -374.887799 | -374.927173 | 23.462 | C1CN1C1=NC=NN1 | c1n[nH]c(N2CC2)n1 | false | C1CCC(C2CC2)C1 | c1n[nH]c(N2CC2)n1 | 110.12 | 28.5957 | -0.3753 | 3 | 1 |
131,767 | 2.70978 | 1.50359 | 0.97281 | 3.2893 | 69.78 | -0.2642 | -0.0764 | 0.1878 | 1,119.5615 | 0.099853 | -469.91896 | -469.910966 | -469.910022 | -469.951977 | 28.953 | OCC1=NON=CC1=N | N=c1cnonc1CO | false | CCC1CCCCC1C | N=c1cnonc1 | 127.103 | 26.0755 | -0.95863 | 5 | 2 |
25,257 | 3.37391 | 1.66942 | 1.12469 | 1.3233 | 69.2 | -0.2377 | -0.0168 | 0.2209 | 987.5331 | 0.105172 | -432.939651 | -432.932792 | -432.931848 | -432.971331 | 25.736 | O=C1NCC2=C1NC=N2 | O=C1NCc2nc[nH]c21 | false | CC1CCC2CCCC12 | O=C1NCc2nc[nH]c21 | 123.115 | 29.7579 | -0.3469 | 2 | 2 |
4,094 | 3.63551 | 1.93228 | 1.29698 | 4.0812 | 58.85 | -0.2576 | -0.0592 | 0.1984 | 872.408 | 0.095927 | -435.728225 | -435.721243 | -435.720298 | -435.759784 | 25.207 | ON=C1CCOC1=O | O=C1OCCC1=NO | false | CCC1CCCC1C | N=C1CCOC1=O | 115.088 | 24.7975 | -0.2365 | 4 | 1 |
63,230 | 2.39942 | 1.57525 | 1.31181 | 0.2685 | 90.51 | -0.2353 | 0.0293 | 0.2646 | 1,129.1985 | 0.206726 | -351.167963 | -351.159194 | -351.15825 | -351.200609 | 35.592 | CC1(C)C=CCC2CC12 | CC1(C)C=CCC2CC21 | false | CC1(C)CCCC2CC21 | C1=CCC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
32,756 | 3.13915 | 1.10128 | 0.85778 | 3.0408 | 75.72 | -0.1799 | 0.0509 | 0.2307 | 1,356.5381 | 0.14694 | -439.103833 | -439.094505 | -439.093561 | -439.138643 | 34.045 | CCOC1=C(O)C=CN1 | CCOc1[nH]ccc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 127.143 | 33.6265 | 1.119 | 2 | 2 |
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