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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
89,072 | 4.74632 | 0.68817 | 0.64863 | 1.1795 | 80.42 | -0.2382 | 0.0792 | 0.3175 | 1,772.6537 | 0.180838 | -424.175462 | -424.165801 | -424.164856 | -424.211316 | 35.476 | OC1CC1COC1CC1 | OC1CC1COC1CC1 | true | CC1CC1CCC1CC1 | C1CC1COC1CC1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
35,176 | 3.69951 | 1.23093 | 1.09709 | 5.0509 | 78.3 | -0.2676 | 0.0141 | 0.2818 | 1,120.8417 | 0.137571 | -380.797809 | -380.79051 | -380.789566 | -380.829714 | 28.666 | N#CC1NC11C2CC1C2 | N#CC1NC12C1CC2C1 | false | CCC1CC12C1CC2C1 | C1C2CC1C21CN1 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
28,016 | 3.77197 | 0.93428 | 0.8008 | 2.5492 | 85.55 | -0.1973 | 0.0434 | 0.2407 | 1,445.7749 | 0.146981 | -364.822563 | -364.813324 | -364.81238 | -364.857471 | 34.025 | CC1=CC(CC#C)=CN1 | C#CCc1c[nH]c(C)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 119.167 | 38.0667 | 1.49882 | 0 | 1 |
17,840 | 3.63415 | 1.51823 | 1.35015 | 1.5404 | 74.31 | -0.2318 | 0.0782 | 0.31 | 1,019.0736 | 0.176498 | -348.963053 | -348.954803 | -348.953858 | -348.995791 | 31.223 | CC(C)C1C2COC12 | CC(C)C1C2COC21 | false | CC(C)C1C2CCC21 | C1OC2CC12 | 112.172 | 31.558 | 1.2872 | 1 | 0 |
33,308 | 8.08744 | 0.67792 | 0.63043 | 1.2908 | 92.31 | -0.2439 | -0.0591 | 0.1848 | 1,681.3627 | 0.100455 | -399.505677 | -399.497336 | -399.496392 | -399.539618 | 29.394 | C#CC#CC1=NCCO1 | C#CC#CC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 119.123 | 34.863 | 0.0517 | 2 | 0 |
3,593 | 4.94053 | 2.04791 | 1.76532 | 1.6213 | 64.11 | -0.2616 | 0.0883 | 0.35 | 774.9869 | 0.148152 | -309.683859 | -309.676681 | -309.675736 | -309.714988 | 26.616 | CC1CC1C1CO1 | CC1CC1C1CO1 | true | CC1CC1C1CC1 | C1CC1C1CO1 | 98.145 | 27.011 | 1.0412 | 1 | 0 |
133,222 | 3.08322 | 1.3935 | 0.96579 | 4.7107 | 77.83 | -0.2047 | -0.0325 | 0.1723 | 1,144.515 | 0.113016 | -458.088078 | -458.080107 | -458.079162 | -458.121408 | 28.986 | CN1C=C(F)C(=N)C=N1 | Cn1cc(F)c(=N)cn1 | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nc1 | 127.122 | 29.0207 | 0.03867 | 3 | 1 |
79,228 | 2.72908 | 1.64593 | 1.30624 | 2.2935 | 69.6 | -0.2617 | 0.0036 | 0.2653 | 967.1916 | 0.113631 | -416.748022 | -416.740844 | -416.739899 | -416.77955 | 27.915 | OC1C2C3N2CC13C#N | N#CC12CN3C(C1O)C32 | false | CCC12CC3C(C1C)C32 | C1C2CN3C1C23 | 122.127 | 28.3348 | -1.06272 | 3 | 1 |
13,410 | 4.4601 | 1.15134 | 1.08355 | 1.7659 | 71.85 | -0.2421 | 0.0846 | 0.3267 | 1,190.5423 | 0.177122 | -386.139264 | -386.130633 | -386.129688 | -386.173501 | 30.73 | CCOC1CCOC1 | CCOC1CCOC1 | true | CCCC1CCCC1 | C1CCOC1 | 116.16 | 30.85 | 0.8118 | 2 | 0 |
123,219 | 5.57288 | 0.47276 | 0.4487 | 4.0973 | 77.81 | -0.2697 | 0.0313 | 0.301 | 2,342.1681 | 0.169351 | -440.28823 | -440.277641 | -440.276697 | -440.325873 | 35.974 | OCCOCCCC#N | N#CCCCOCCO | false | CCCCCCCCC | 129.159 | 32.7518 | 0.29908 | 3 | 1 | |
292 | 4.47958 | 2.66966 | 2.28942 | 1.414 | 59.83 | -0.2613 | 0.0684 | 0.3297 | 675.0478 | 0.164151 | -272.843742 | -272.8356 | -272.834656 | -272.875156 | 29.475 | CC(C)C(C)O | CC(C)C(C)O | true | CC(C)C(C)C | 88.15 | 26.5188 | 1.0232 | 1 | 1 | |
24,204 | 4.18542 | 1.55905 | 1.3551 | 2.6315 | 74.73 | -0.1887 | 0.0363 | 0.2249 | 940.1753 | 0.127994 | -400.714347 | -400.708058 | -400.707114 | -400.745082 | 25.961 | C1C2OC1C1=C2NC=C1 | c1cc2c([nH]1)C1CC2O1 | false | C1CC2C3CC(C3)C2C1 | c1cc2c([nH]1)C1CC2O1 | 121.139 | 31.9767 | 1.5308 | 1 | 1 |
13,472 | 3.43891 | 1.95145 | 1.26772 | 0.5572 | 65.4 | -0.2354 | -0.0047 | 0.2306 | 913.7218 | 0.12033 | -396.02195 | -396.014377 | -396.013433 | -396.053913 | 27.959 | NC(=N)N1CCC1=O | N=C(N)N1CCC1=O | false | CC(C)C1CCC1C | O=C1CCN1 | 113.12 | 28.2441 | -0.88783 | 2 | 2 |
6,638 | 6.72129 | 0.72735 | 0.68206 | 3.817 | 66.14 | -0.2592 | -0.042 | 0.2172 | 1,537.5562 | 0.092535 | -398.60833 | -398.599143 | -398.598199 | -398.644761 | 29.586 | NC(=O)C#CCC=O | NC(=O)C#CCC=O | true | CCCCCC(C)C | 111.1 | 27.6514 | -0.9359 | 2 | 1 | |
92,934 | 2.2402 | 1.55523 | 1.3177 | 4.1144 | 76.94 | -0.2716 | -0.0115 | 0.2601 | 1,062.1398 | 0.147522 | -401.973654 | -401.964943 | -401.963999 | -402.006711 | 33.17 | CC1(C=CCC1O)C#N | CC1(C#N)C=CCC1O | false | CCC1(C)CCCC1C | C1=CCCC1 | 123.155 | 33.4838 | 0.83708 | 2 | 1 |
46,751 | 2.78448 | 1.84794 | 1.41275 | 4.8088 | 70.82 | -0.2394 | 0.0152 | 0.2546 | 933.9774 | 0.139313 | -417.993813 | -417.986919 | -417.985975 | -418.025155 | 27.404 | O=C1NCC2C3CN3C12 | O=C1NCC2C3CN3C12 | true | CC1CCC2C3CC3C12 | O=C1NCC2C3CN3C12 | 124.143 | 30.7817 | -1.2012 | 2 | 1 |
32,533 | 2.57665 | 1.26184 | 0.85614 | 1.3091 | 75.54 | -0.1869 | 0.0576 | 0.2445 | 1,321.8681 | 0.147342 | -439.096484 | -439.087009 | -439.086065 | -439.131702 | 33.895 | COC1=CNC=C1CO | COc1c[nH]cc1CO | false | CCC1CCCC1CC | c1cc[nH]c1 | 127.143 | 33.2675 | 0.5156 | 2 | 2 |
38,810 | 2.8831 | 1.71696 | 1.40925 | 0.2667 | 85.01 | -0.2347 | 0.0306 | 0.2653 | 1,007.1129 | 0.186763 | -349.968462 | -349.961462 | -349.960518 | -349.999648 | 29.536 | C1C2CC3CC=CC3C12 | C1=CC2C(C1)CC1CC12 | false | C1CC2CC3CC3C2C1 | C1=CC2C(C1)CC1CC12 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
67,347 | 2.91695 | 1.94277 | 1.34508 | 1.1159 | 69.24 | -0.252 | 0.0064 | 0.2583 | 926.6685 | 0.124625 | -437.833201 | -437.826224 | -437.82528 | -437.864329 | 27.913 | CC12C3OC1C3OC2=N | CC12C(=N)OC3C1OC32 | false | CC1CC2C3CC2C13C | N=C1OC2C3OC2C13 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
32,714 | 6.63532 | 0.77436 | 0.69652 | 2.7099 | 84.77 | -0.1965 | -0.0209 | 0.1755 | 1,570.7273 | 0.123857 | -437.909319 | -437.900784 | -437.89984 | -437.943802 | 29.896 | COC=NC1=CC=CO1 | COC=Nc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 125.127 | 33.869 | 1.5858 | 3 | 0 |
1,246 | 7.08814 | 1.17517 | 1.06631 | 4.1615 | 66.01 | -0.2293 | 0.0361 | 0.2654 | 1,089.5602 | 0.147662 | -305.900638 | -305.892269 | -305.891325 | -305.933679 | 28.992 | CN(C)CCC#N | CN(C)CCC#N | true | CCCCC(C)C | 98.149 | 28.784 | 0.46168 | 2 | 0 | |
36,466 | 2.79908 | 1.0833 | 0.84167 | 3.8407 | 82.07 | -0.2701 | 0.0191 | 0.2892 | 1,349.7223 | 0.147031 | -364.786101 | -364.77709 | -364.776146 | -364.820368 | 33.133 | C#CCC1CCC1C#N | C#CCC1CCC1C#N | true | CCCC1CCC1CC | C1CCC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
27,952 | 2.94375 | 1.37507 | 0.9427 | 4.6413 | 76.5 | -0.2563 | -0.0777 | 0.1786 | 1,183.062 | 0.112955 | -416.876132 | -416.868114 | -416.86717 | -416.909921 | 28.224 | CC1=NC(C=O)=NC=C1 | Cc1ccnc(C=O)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 122.127 | 32.1565 | 0.59752 | 3 | 0 |
51,916 | 4.85306 | 0.58743 | 0.52739 | 2.0017 | 83.03 | -0.2496 | -0.0239 | 0.2257 | 1,972.4758 | 0.134165 | -417.999841 | -417.990111 | -417.989167 | -418.03547 | 33.984 | O=CNC=NCCC#C | C#CCCN=CNC=O | false | CCCCCCCCC | 124.143 | 36.0087 | -0.216 | 2 | 1 | |
93,656 | 2.42593 | 1.46125 | 1.15419 | 1.7346 | 78.32 | -0.2332 | -0.0218 | 0.2114 | 1,174.2762 | 0.181176 | -424.271798 | -424.262212 | -424.261268 | -424.305951 | 36.456 | CC1CCC(C)(O)C1=O | CC1CCC(C)(O)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
5,956 | 4.26727 | 1.06115 | 1.05789 | 3.2112 | 71.71 | -0.2415 | -0.0197 | 0.2217 | 1,216.0471 | 0.173064 | -386.157611 | -386.147614 | -386.14667 | -386.192374 | 35.943 | CCC(C)(O)CC=O | CCC(C)(O)CC=O | true | CCCC(C)(C)CC | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
72,924 | 2.59054 | 1.94384 | 1.54572 | 1.6776 | 80.69 | -0.2407 | 0.0886 | 0.3293 | 965.3876 | 0.185059 | -387.066657 | -387.059456 | -387.058511 | -387.097677 | 30.495 | CC12OCC1C1CC2C1 | CC12OCC1C1CC2C1 | true | CC12CCC1C1CC2C1 | C1C2CC1C1OCC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
7,159 | 5.91769 | 0.79164 | 0.73672 | 1.4539 | 77.47 | -0.2595 | 0.0524 | 0.3118 | 1,526.8985 | 0.174123 | -348.971334 | -348.961221 | -348.960277 | -349.006601 | 35.983 | CC(CCO)CC#C | C#CCC(C)CCO | false | CCCC(C)CCC | 112.172 | 34.3168 | 1.0282 | 1 | 1 | |
11,617 | 5.05835 | 0.83612 | 0.75884 | 1.684 | 79.18 | -0.2619 | 0.0848 | 0.3468 | 1,555.373 | 0.198549 | -350.193682 | -350.184013 | -350.183069 | -350.228843 | 34.824 | CC(C)CCC1CO1 | CC(C)CCC1CO1 | true | CC(C)CCC1CC1 | C1CO1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
69,736 | 3.71876 | 1.61626 | 1.42501 | 1.333 | 74.47 | -0.2163 | 0.0711 | 0.2874 | 943.8169 | 0.149235 | -401.850132 | -401.843494 | -401.842549 | -401.880618 | 28.452 | OC12CC1N1C3CC1C23 | OC12CC1N1C3CC1C32 | false | CC12CC1C1C3CC1C32 | C1C2C3C4CC3N4C12 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
108,077 | 2.50405 | 1.41801 | 1.18657 | 1.6317 | 82.71 | -0.2351 | 0.0726 | 0.3077 | 1,158.957 | 0.182581 | -387.041274 | -387.032449 | -387.031505 | -387.074724 | 33.907 | CC12C3CC1CC23CO | CC12C3CC1C2(CO)C3 | false | CCC12CC3CC1C32C | C1C2CC3C1C23 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
102,775 | 2.30519 | 1.22638 | 0.91717 | 4.968 | 66.75 | -0.2659 | -0.0352 | 0.2307 | 1,279.9755 | 0.132287 | -496.131434 | -496.121563 | -496.120619 | -496.166955 | 34.234 | CC(=O)C(CO)OC=O | CC(=O)C(CO)OC=O | true | CCCC(CC)C(C)C | 132.115 | 28.7038 | -0.8907 | 4 | 1 | |
72,455 | 2.38956 | 2.16916 | 1.52854 | 2.0859 | 69.34 | -0.2378 | 0.0711 | 0.3088 | 903.826 | 0.150621 | -439.053252 | -439.046497 | -439.045553 | -439.083846 | 28.779 | OC12COC(C1)C1NC21 | OC12COC(C1)C1NC12 | false | CC12CCC(C1)C1CC12 | C1OC2CC1C1NC21 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
80,039 | 2.84661 | 1.52202 | 1.26894 | 2.2024 | 77.61 | -0.2171 | -0.0248 | 0.1923 | 1,037.9968 | 0.146328 | -401.882466 | -401.874507 | -401.873563 | -401.914887 | 30.79 | CN1C2C=CC1C2C=O | CN1C2C=CC1C2C=O | true | CCC1C2CCC1C2C | C1=CC2CC1N2 | 123.155 | 34.033 | 0.0539 | 2 | 0 |
15,465 | 3.06468 | 2.10364 | 1.49122 | 1.8862 | 60.31 | -0.2711 | 0.0045 | 0.2756 | 830.2057 | 0.095425 | -398.565154 | -398.558086 | -398.557142 | -398.596762 | 25.62 | N=C1OCOC1C#C | C#CC1OCOC1=N | false | CCC1CCCC1C | N=C1COCO1 | 111.1 | 27.3847 | -0.03023 | 3 | 1 |
98,924 | 4.20914 | 0.81358 | 0.68756 | 5.8026 | 75.47 | -0.2552 | -0.0566 | 0.1987 | 1,585.6664 | 0.121043 | -437.906545 | -437.896569 | -437.895625 | -437.943007 | 34.138 | CCC(=O)NC(=O)C#C | C#CC(=O)NC(=O)CC | false | CCC(C)CC(C)CC | 125.127 | 32.2737 | -0.3276 | 2 | 1 | |
68,693 | 2.62616 | 1.81686 | 1.51471 | 0.5699 | 74.6 | -0.235 | 0.0134 | 0.2484 | 948.5763 | 0.161475 | -423.028194 | -423.020924 | -423.01998 | -423.059216 | 30.364 | OC12CC(COC1)C=C2 | OC12C=CC(COC1)C2 | false | CC12CCCC(CC1)C2 | C1=CC2COCC1C2 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
36,933 | 4.34581 | 0.80229 | 0.74789 | 0.9972 | 90.02 | -0.229 | 0.0848 | 0.3138 | 1,631.6093 | 0.219373 | -368.398632 | -368.389433 | -368.388488 | -368.433871 | 34.588 | C(C1CCCC1)N1CC1 | C1CCC(CN2CC2)C1 | false | C1CCC(CC2CC2)C1 | C1CCC(CN2CC2)C1 | 125.215 | 38.398 | 1.4922 | 1 | 0 |
58,182 | 2.06371 | 1.42736 | 1.00682 | 0.3834 | 65.91 | -0.2612 | -0.1077 | 0.1535 | 1,202.6329 | 0.131722 | -496.111508 | -496.101414 | -496.10047 | -496.146915 | 35.503 | CC(O)C(O)C(=O)C=O | CC(O)C(O)C(=O)C=O | true | CCC(C)C(C)C(C)C | 132.115 | 28.7586 | -1.5039 | 4 | 2 | |
26,378 | 4.1734 | 0.91492 | 0.89566 | 3.0255 | 76.84 | -0.2152 | 0.0164 | 0.2316 | 1,390.8902 | 0.146363 | -439.101903 | -439.092989 | -439.092045 | -439.137203 | 32.449 | CC(C)N=C1OC=CO1 | CC(C)N=c1occo1 | false | CC(C)CC1CCCC1 | N=c1occo1 | 127.143 | 31.673 | 1.1817 | 3 | 0 |
53,497 | 2.87373 | 0.86167 | 0.70064 | 3.3205 | 80.99 | -0.2517 | -0.0257 | 0.226 | 1,616.8292 | 0.155198 | -423.027376 | -423.016432 | -423.015487 | -423.06559 | 37.335 | CC#CCC(O)C(C)=O | CC#CCC(O)C(C)=O | true | CCCCC(C)C(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
43,803 | 2.49488 | 1.65346 | 1.17493 | 2.6373 | 74.39 | -0.2436 | 0.0187 | 0.2623 | 1,063.1007 | 0.135966 | -417.978738 | -417.970549 | -417.969605 | -418.011593 | 31.003 | O=C1NC2(CC2)C11CN1 | O=C1NC2(CC2)C12CN2 | false | CC1CC2(CC2)C12CC2 | O=C1NC2(CC2)C12CN2 | 124.143 | 30.8414 | -1.0092 | 2 | 2 |
6,279 | 3.45608 | 1.06432 | 1.01081 | 4.5632 | 76.44 | -0.2404 | 0.0321 | 0.2724 | 1,278.3944 | 0.175498 | -345.197181 | -345.187326 | -345.186382 | -345.232469 | 35.256 | CC(C)NC(C)C#N | CC(C)NC(C)C#N | true | CCC(C)CC(C)C | 112.176 | 33.3467 | 0.89648 | 2 | 1 | |
37,253 | 3.57404 | 1.51332 | 1.36393 | 1.8681 | 70.7 | -0.2484 | 0.063 | 0.3114 | 965.4948 | 0.135671 | -421.734302 | -421.727392 | -421.726448 | -421.765586 | 27.933 | C1OC11CC2C3OC3C12 | C1OC12CC1C3OC3C12 | false | C1C2C1C1C2CC12CC2 | C1OC12CC1C3OC3C12 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
32,320 | 2.71985 | 1.50659 | 0.97534 | 2.4468 | 72.69 | -0.2258 | -0.0508 | 0.175 | 1,131.4848 | 0.113966 | -453.992715 | -453.984832 | -453.983888 | -454.025522 | 29.052 | OCC1=NC=CNC1=O | O=c1[nH]ccnc1CO | false | CCC1CCCCC1C | O=c1cncc[nH]1 | 126.115 | 30.7805 | -0.7378 | 3 | 2 |
119,481 | 3.75931 | 0.93243 | 0.86346 | 0.3253 | 89.46 | -0.2029 | 0.086 | 0.2888 | 1,480.1998 | 0.20551 | -351.091484 | -351.082476 | -351.081531 | -351.125449 | 35.35 | CCCC12CC1C1CC21 | CCCC12CC1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1C1CC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
83,622 | 2.94571 | 1.49591 | 1.10781 | 4.0296 | 83.38 | -0.2304 | -0.0376 | 0.1928 | 1,116.305 | 0.160341 | -385.905643 | -385.897699 | -385.896755 | -385.938179 | 30.959 | CC1C2CCC2=CC1=O | CC1C(=O)C=C2CCC21 | false | CC1CC2CCC2C1C | O=C1C=C2CCC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
47,798 | 2.17089 | 1.82471 | 1.21135 | 2.8292 | 81.93 | -0.237 | -0.0115 | 0.2255 | 1,098.4764 | 0.185024 | -387.115714 | -387.107724 | -387.10678 | -387.148033 | 31.982 | O=C1CCCCC2CC12 | O=C1CCCCC2CC12 | true | CC1CCCCC2CC12 | O=C1CCCCC2CC12 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
14,246 | 3.95506 | 1.75277 | 1.57897 | 4.1572 | 64 | -0.2709 | 0.009 | 0.2799 | 858.5442 | 0.131187 | -383.756331 | -383.749356 | -383.748412 | -383.787616 | 26.317 | CC1CC2C1OC2=O | CC1CC2C(=O)OC12 | false | CC1CC2C(C)CC12 | O=C1OC2CCC12 | 112.128 | 27.151 | 0.5678 | 2 | 0 |
43,558 | 2.16465 | 1.65245 | 1.06139 | 2.6622 | 69.8 | -0.2851 | -0.0194 | 0.2657 | 1,080.32 | 0.087869 | -415.568827 | -415.560678 | -415.559734 | -415.602133 | 29.25 | N=C1OC(C#N)C1C#C | C#CC1C(=N)OC1C#N | false | CCC1CC(C)C1CC | N=C1CCO1 | 120.111 | 30.5357 | 0.13545 | 3 | 1 |
56,202 | 4.74976 | 0.65371 | 0.6002 | 3.7276 | 75.68 | -0.2434 | 0.0296 | 0.273 | 1,812.4494 | 0.170039 | -440.298572 | -440.288425 | -440.287481 | -440.336432 | 34.727 | NC(=O)CCC1COC1 | NC(=O)CCC1COC1 | true | CC(C)CCC1CCC1 | C1COC1 | 129.159 | 32.7374 | -0.1017 | 2 | 1 |
45,296 | 4.47391 | 1.3419 | 1.0822 | 4.0878 | 83.04 | -0.2291 | -0.0502 | 0.1789 | 1,072.8688 | 0.127257 | -400.780416 | -400.773753 | -400.772809 | -400.811446 | 26.746 | N=C1OC2CC=CC2=C1 | N=C1C=C2C=CCC2O1 | false | CC1CC2CCCC2C1 | N=C1C=C2C=CCC2O1 | 121.139 | 34.4397 | 1.24877 | 2 | 1 |
90,624 | 3.93143 | 1.17759 | 1.09961 | 2.4508 | 74.53 | -0.2346 | 0.0733 | 0.3079 | 1,143.9066 | 0.15867 | -422.959326 | -422.951203 | -422.950259 | -422.9915 | 32.66 | OC1CC2C1C1CC21O | OC1CC2C1C1CC21O | true | CC1CC2C1C1CC21C | C1CC2C1C1CC21 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
68,382 | 2.85755 | 1.55328 | 1.20053 | 1.7669 | 71.14 | -0.2174 | -0.0262 | 0.1911 | 1,038.8303 | 0.148046 | -439.076034 | -439.068321 | -439.067377 | -439.108141 | 30.775 | OC12CN(C1)CC(=O)C2 | O=C1CN2CC(O)(C1)C2 | false | CC1CC2CC(C)(C1)C2 | O=C1CC2CN(C1)C2 | 127.143 | 31.0138 | -0.9941 | 3 | 1 |
92,666 | 2.52176 | 1.74115 | 1.43916 | 2.706 | 70.43 | -0.2489 | 0.0711 | 0.32 | 982.5075 | 0.161258 | -460.147081 | -460.139491 | -460.138546 | -460.179017 | 30.163 | OC1CC2OCOCC12 | OC1CC2OCOCC12 | true | CC1CC2CCCCC12 | C1OCC2CCC2O1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
77,553 | 2.80248 | 1.32807 | 1.08116 | 2.7902 | 77.37 | -0.2455 | -0.0373 | 0.2082 | 1,177.1595 | 0.155798 | -422.977083 | -422.967725 | -422.966781 | -423.011488 | 34.306 | CC1C2(C)CC1(O2)C=O | CC1C2(C)CC1(C=O)O2 | false | CCC12CC(C)(C1)C2C | C1C2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
95,578 | 2.15605 | 1.49974 | 1.07792 | 0.2493 | 93.3 | -0.2334 | 0.0232 | 0.2566 | 1,268.4382 | 0.230436 | -352.377697 | -352.368196 | -352.367252 | -352.411353 | 37.573 | CC1CCC=CCC1C | CC1CC=CCCC1C | false | CC1CCCCCC1C | C1=CCCCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
55,773 | 4.0066 | 1.05789 | 1.02093 | 2.4832 | 72.53 | -0.252 | 0.0553 | 0.3074 | 1,232.0451 | 0.147653 | -439.098708 | -439.090174 | -439.08923 | -439.13242 | 32.238 | NC(=O)OC12CC1CC2 | NC(=O)OC12CCC1C2 | false | CC(C)CC12CCC1C2 | C1CC2CC12 | 127.143 | 30.7404 | 0.6342 | 2 | 1 |
25,703 | 4.22773 | 0.79425 | 0.74196 | 0.4097 | 83.15 | -0.2167 | 0.019 | 0.2357 | 1,575.9956 | 0.135387 | -384.696542 | -384.687503 | -384.686559 | -384.733162 | 31.472 | CC#CCC1=CC=CO1 | CC#CCc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 120.151 | 35.862 | 1.8454 | 1 | 0 |
113,413 | 4.53574 | 0.99923 | 0.93899 | 2.3232 | 69.01 | -0.2484 | 0.0675 | 0.3159 | 1,256.6025 | 0.134536 | -458.849585 | -458.84164 | -458.840696 | -458.882555 | 30.152 | OCC1OC11C2CC1O2 | OCC1OC12C1CC2O1 | false | CCC1CC12C1CC2C1 | C1C2OC1C21CO1 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
108,027 | 4.01343 | 1.46407 | 1.34822 | 1.4705 | 73.38 | -0.2293 | 0.0702 | 0.2996 | 992.6173 | 0.148519 | -401.867979 | -401.86082 | -401.859876 | -401.899548 | 28.649 | COC12CN3C4C3C1C24 | COC12CN3C4C3C1C42 | false | CCC12CC3C4C3C1C42 | C1C2C3C2C2C3N12 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
20,586 | 3.58884 | 1.9209 | 1.26103 | 2.1321 | 63.02 | -0.2763 | -0.0469 | 0.2294 | 877.3367 | 0.084328 | -377.541508 | -377.534567 | -377.533622 | -377.57312 | 24.268 | CC1=C(C=NO1)C#N | Cc1oncc1C#N | false | CCC1CCCC1C | c1cnoc1 | 108.1 | 25.955 | 0.8547 | 3 | 0 |
38,376 | 2.12052 | 2.0249 | 1.29654 | 2.3593 | 77.51 | -0.2374 | 0.0689 | 0.3063 | 1,049.193 | 0.185299 | -424.20485 | -424.19713 | -424.196186 | -424.236775 | 30.933 | C1C2CCCOCC1O2 | C1COCC2CC(C1)O2 | false | C1CCC2CC(CC1)C2 | C1COCC2CC(C1)O2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
77,919 | 2.42647 | 1.47933 | 1.42454 | 3.9985 | 61.37 | -0.237 | -0.0124 | 0.2245 | 982.7395 | 0.110981 | -494.845582 | -494.83743 | -494.836486 | -494.877818 | 31.419 | OC1C2C(O)C1(O)C2=O | O=C1C2C(O)C1(O)C2O | false | CC1C2C(C)C1(C)C2C | O=C1C2CC1C2 | 130.099 | 25.4604 | -2.3482 | 4 | 3 |
85,468 | 3.08569 | 1.20178 | 0.95895 | 3.4871 | 78.11 | -0.2415 | 0.028 | 0.2695 | 1,224.3994 | 0.147519 | -401.968582 | -401.959792 | -401.958848 | -402.001998 | 33.398 | CC1NC(=O)CC1C#C | C#CC1CC(=O)NC1C | false | CCC1CC(C)CC1C | O=C1CCCN1 | 123.155 | 34.5447 | 0.1442 | 1 | 1 |
110,407 | 3.24876 | 1.17484 | 1.0847 | 2.8289 | 78.46 | -0.2364 | 0.0704 | 0.3068 | 1,212.1559 | 0.17122 | -403.088596 | -403.080062 | -403.079118 | -403.121819 | 32.685 | CC12CC3C(CO)C1N23 | CC12CC3C(CO)C1N32 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1N23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
23,033 | 3.5021 | 1.00726 | 0.85168 | 0.4855 | 83.24 | -0.2349 | 0.0179 | 0.2528 | 1,383.3351 | 0.17021 | -403.125842 | -403.116516 | -403.115571 | -403.160769 | 34.412 | CC(=NO)C1CC=CC1 | CC(=NO)C1CC=CC1 | true | CCC(C)C1CCCC1 | C1=CCCC1 | 125.171 | 36.7595 | 1.8027 | 2 | 1 |
33,443 | 2.54947 | 1.60621 | 1.15201 | 1.8408 | 82.42 | -0.2346 | 0.0091 | 0.2437 | 1,073.9955 | 0.122062 | -363.486593 | -363.478284 | -363.47734 | -363.519066 | 32.285 | C#CC1(C#C)C2CCN12 | C#CC1(C#C)C2CCN21 | false | CCC1(CC)C2CCC21 | C1CN2CC12 | 117.151 | 35.508 | 0.0795 | 1 | 0 |
133,276 | 2.57204 | 1.62637 | 1.00248 | 2.3567 | 66.09 | -0.2705 | -0.1007 | 0.1698 | 1,069.2723 | 0.074031 | -509.979228 | -509.971394 | -509.97045 | -510.012329 | 27.613 | CN=C1N=NON=C1F | CN=c1nnonc1F | false | CCC1CCCCC1C | N=c1cnonn1 | 130.082 | 23.538 | -0.8658 | 5 | 0 |
66,732 | 2.78344 | 1.67278 | 1.27164 | 3.4286 | 74.25 | -0.2282 | -0.0328 | 0.1954 | 1,000.5598 | 0.122511 | -400.641476 | -400.633857 | -400.632913 | -400.673595 | 29.006 | CC12C3C4C3C1(C=O)N24 | CC12C3C4C3C1(C=O)N42 | false | CCC12C3C4C3C1(C)C42 | C12C3C1N1C2C31 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
100,788 | 3.42531 | 0.89336 | 0.79306 | 1.7356 | 75.12 | -0.2516 | 0.0658 | 0.3175 | 1,513.2164 | 0.180318 | -461.33813 | -461.327969 | -461.327025 | -461.37348 | 37.301 | CCC(O)C(O)C1CO1 | CCC(O)C(O)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
29,651 | 2.44564 | 1.62168 | 0.98871 | 4.1243 | 72.63 | -0.1688 | 0.0609 | 0.2297 | 1,154.4397 | 0.137029 | -451.374166 | -451.364574 | -451.363629 | -451.408329 | 34.535 | CN1C(=O)NC(N)=C1N | Cn1c(N)c(N)[nH]c1=O | false | CC1CC(C)C(C)C1C | O=c1[nH]cc[nH]1 | 128.135 | 34.8585 | -1.1222 | 4 | 3 |
57,402 | 2.90424 | 1.1794 | 1.15854 | 2.0013 | 84.8 | -0.2331 | 0.0733 | 0.3064 | 1,234.1587 | 0.204249 | -388.217709 | -388.20843 | -388.207486 | -388.251331 | 36.714 | CC(C)(C)C1C2CC1O2 | CC(C)(C)C1C2CC1O2 | true | CC(C)(C)C1C2CC1C2 | C1C2CC1O2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
103,861 | 3.01488 | 0.97888 | 0.90495 | 0.5999 | 84.29 | -0.2316 | 0.074 | 0.3055 | 1,432.9535 | 0.192245 | -404.300699 | -404.29082 | -404.289876 | -404.335544 | 37.232 | CCC1(O)CC1N1CC1 | CCC1(O)CC1N1CC1 | true | CCC1(C)CC1C1CC1 | C1CC1N1CC1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
121,185 | 2.52133 | 1.0518 | 0.80677 | 4.2568 | 76.56 | -0.2382 | 0.0009 | 0.239 | 1,446.3754 | 0.158925 | -419.184892 | -419.175389 | -419.174445 | -419.220273 | 33.51 | CCNC1COC1C#N | CCNC1COC1C#N | true | CCCC1CCC1CC | C1COC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
20,710 | 7.50075 | 1.37457 | 1.17011 | 3.6563 | 59.7 | -0.2956 | -0.0863 | 0.2093 | 950.6413 | 0.083702 | -410.842866 | -410.835841 | -410.834897 | -410.874758 | 23.741 | CC1=NN(C=O)N=N1 | Cc1nnn(C=O)n1 | false | CCC1CCC(C)C1 | c1nn[nH]n1 | 112.092 | 24.7025 | -0.98018 | 5 | 0 |
47,769 | 2.0282 | 1.71637 | 1.24523 | 3.6692 | 69.38 | -0.2679 | -0.0472 | 0.2208 | 1,044.2774 | 0.12531 | -437.917752 | -437.90982 | -437.908876 | -437.950659 | 29.141 | O=C1CCOCC1C#N | N#CC1COCCC1=O | false | CCC1CCCCC1C | O=C1CCOCC1 | 125.127 | 29.546 | 0.11558 | 3 | 0 |
124,871 | 3.63942 | 1.30498 | 1.18716 | 2.9781 | 73.59 | -0.28 | -0.0224 | 0.2576 | 1,084.6012 | 0.137126 | -414.164235 | -414.156379 | -414.155435 | -414.197749 | 29.058 | CC1(CC1)N1N=CN=N1 | CC1(n2ncnn2)CC1 | false | CC1(C2CCCC2)CC1 | c1nnn(C2CC2)n1 | 124.147 | 30.699 | 0.1821 | 4 | 0 |
27,836 | 2.0541 | 1.80568 | 0.96131 | 4.7599 | 70.67 | -0.2085 | -0.0192 | 0.1892 | 1,125.5812 | 0.101354 | -473.901203 | -473.89341 | -473.892466 | -473.933232 | 30.256 | NC1=CC(=O)OC(O)=C1 | Nc1cc(O)oc(=O)c1 | false | CC1CC(C)CC(C)C1 | O=c1cccco1 | 127.099 | 31.0552 | -0.0724 | 4 | 2 |
104,873 | 2.14682 | 1.60166 | 1.24864 | 3.7832 | 72.59 | -0.2508 | -0.0014 | 0.2494 | 1,101.4456 | 0.157805 | -460.152809 | -460.143629 | -460.142685 | -460.186784 | 33.802 | COC1(CO)OCC=C1 | COC1(CO)C=CCO1 | false | CCC1(CC)CCCC1 | C1=CCOC1 | 130.143 | 31.9178 | -0.0922 | 3 | 1 |
95,754 | 2.5724 | 1.29686 | 1.10143 | 1.8242 | 81.78 | -0.2564 | 0.0799 | 0.3363 | 1,252.5027 | 0.205095 | -425.448378 | -425.438896 | -425.437952 | -425.481757 | 37.19 | CC1CC(C)(C)OCO1 | CC1CC(C)(C)OCO1 | true | CC1CCCC(C)(C)C1 | C1COCOC1 | 130.187 | 35.195 | 1.5479 | 2 | 0 |
133,303 | 2.33301 | 1.90944 | 1.05093 | 2.6842 | 69.24 | -0.2156 | -0.0533 | 0.1624 | 1,025.2067 | 0.088908 | -493.995724 | -493.988122 | -493.987177 | -494.027769 | 28.648 | NC1=C(F)C(=N)C=NO1 | N=c1cnoc(N)c1F | false | CC1CCCC(C)C1C | N=c1cconc1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
11,983 | 2.60828 | 2.19603 | 1.81871 | 1.818 | 70.85 | -0.2319 | 0.0657 | 0.2975 | 860.0229 | 0.164085 | -365.019369 | -365.010976 | -365.010031 | -365.051401 | 32.251 | CC1(C)C(O)C2CN12 | CC1(C)C(O)C2CN21 | false | CC1C2CC2C1(C)C | C1CN2CC12 | 113.16 | 30.5798 | -0.1763 | 2 | 1 |
126,074 | 3.99689 | 1.11806 | 1.00589 | 1.6535 | 71.29 | -0.2537 | -0.0134 | 0.2403 | 1,184.5431 | 0.125964 | -434.050453 | -434.042684 | -434.04174 | -434.08352 | 28.376 | CC1OC1C1=NNN=C1 | CC1OC1c1cn[nH]n1 | false | CC1CC1C1CCCC1 | c1n[nH]nc1C1CO1 | 125.131 | 29.6707 | 0.2645 | 3 | 1 |
60,822 | 2.04911 | 1.31275 | 0.865 | 2.0298 | 78.93 | -0.2507 | -0.0239 | 0.2268 | 1,365.1358 | 0.17913 | -424.216167 | -424.205785 | -424.204841 | -424.25239 | 36.787 | CC(C=O)C(C)C1CO1 | CC(C=O)C(C)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
25,467 | 3.31167 | 1.57847 | 1.06896 | 6.858 | 69.7 | -0.2606 | -0.088 | 0.1727 | 1,019.4708 | 0.09019 | -452.810865 | -452.803652 | -452.802708 | -452.843934 | 25.957 | O=CN1C=CC=NC1=O | O=Cn1cccnc1=O | false | CCC1CCCCC1C | O=c1nccc[nH]1 | 124.099 | 30.6455 | -0.7184 | 4 | 0 |
1,691 | 3.74455 | 1.64436 | 1.23926 | 0.0663 | 77.88 | -0.2985 | 0.0837 | 0.3822 | 1,068.0204 | 0.216155 | -276.201993 | -276.192206 | -276.191262 | -276.237012 | 35.513 | CCC(C)C(C)C | CCC(C)C(C)C | true | CCC(C)C(C)C | 100.205 | 34.293 | 2.6885 | 0 | 0 | |
112,281 | 2.53557 | 1.19249 | 0.90912 | 4.1534 | 72.86 | -0.2488 | -0.03 | 0.2188 | 1,313.7676 | 0.157069 | -460.151298 | -460.141725 | -460.140781 | -460.186343 | 34.338 | COC1CC(=O)C1CO | COC1CC(=O)C1CO | true | CCC1CC(C)C1CC | O=C1CCC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
5,994 | 2.54882 | 1.35869 | 1.13961 | 0.981 | 82.11 | -0.244 | 0.0802 | 0.3242 | 1,246.2738 | 0.220099 | -351.416092 | -351.405285 | -351.404341 | -351.451706 | 39.444 | CCOC(C)(C)CC | CCOC(C)(C)CC | true | CCCC(C)(C)CC | 116.204 | 35.996 | 2.2115 | 1 | 0 | |
127,841 | 2.64565 | 1.59251 | 1.00657 | 1.8528 | 87.29 | -0.1977 | -0.0515 | 0.1462 | 1,170.3661 | 0.148662 | -398.138213 | -398.129686 | -398.128742 | -398.171332 | 31.514 | CN=C1C=CC=NN1C | CN=c1cccnn1C | false | CCC1CCCCC1C | N=c1cccn[nH]1 | 123.159 | 34.695 | -0.0494 | 3 | 0 |
118,489 | 1.60367 | 1.14214 | 0.71279 | 1.7031 | 89.35 | -0.2615 | 0.0835 | 0.345 | 1,693.0105 | 0.227082 | -389.480805 | -389.469721 | -389.468777 | -389.517848 | 39.813 | CCCC(CC)C1CO1 | CCCC(CC)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
94,716 | 3.27539 | 1.26564 | 1.09252 | 0.5004 | 82.52 | -0.2163 | 0.0879 | 0.3042 | 1,219.7705 | 0.194625 | -404.3334 | -404.324556 | -404.323612 | -404.366414 | 34.717 | CC1CN2CC2(C)CO1 | CC1CN2CC2(C)CO1 | true | CC1CCC2(C)CC2C1 | C1CN2CC2CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
74,826 | 3.61339 | 1.32286 | 1.09714 | 3.7145 | 68.69 | -0.2449 | 0.0016 | 0.2465 | 1,062.164 | 0.102263 | -432.881416 | -432.874029 | -432.873085 | -432.913147 | 28.491 | NC1=NC2CC2(O1)C#N | N#CC12CC1N=C(N)O2 | false | CCC12CC(C)CC1C2 | C1=NC2CC2O1 | 123.115 | 29.4564 | -0.63402 | 4 | 1 |
52,961 | 5.85411 | 0.76539 | 0.72826 | 1.982 | 88.26 | -0.2301 | 0.0293 | 0.2594 | 1,629.7648 | 0.156942 | -385.836318 | -385.826782 | -385.825838 | -385.871838 | 34.348 | CC#CC12CC(C)C1O2 | CC#CC12CC(C)C1O2 | true | CCCC12CC(C)C1C2 | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
98,429 | 2.65929 | 1.29316 | 1.00647 | 3.2806 | 69.97 | -0.2301 | 0.002 | 0.2321 | 1,215.3052 | 0.146293 | -476.231631 | -476.222107 | -476.221163 | -476.265975 | 34.947 | COC(=O)C1(N)CC1O | COC(=O)C1(N)CC1O | true | CCC(C)C1(C)CC1C | C1CC1 | 131.131 | 29.5582 | -1.3785 | 4 | 2 |
21,184 | 3.30151 | 1.82481 | 1.19586 | 2.3182 | 71.54 | -0.1857 | 0.0374 | 0.2231 | 1,000.9435 | 0.143524 | -360.059661 | -360.051398 | -360.050454 | -360.09228 | 30.084 | CNC1=CNN=C1C | CNc1c[nH]nc1C | false | CCC1CCCC1C | c1cn[nH]c1 | 111.148 | 32.8714 | 0.75982 | 2 | 2 |
101,005 | 2.33282 | 1.24699 | 1.01191 | 1.1022 | 89.12 | -0.2482 | 0.0808 | 0.3289 | 1,356.5144 | 0.227175 | -389.479384 | -389.468749 | -389.467805 | -389.514807 | 39.867 | COC(C)C1(C)CCC1 | COC(C)C1(C)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
29,924 | 2.04086 | 1.93967 | 1.00179 | 4.3231 | 81.85 | -0.1995 | -0.0081 | 0.1914 | 1,130.6978 | 0.125838 | -396.983314 | -396.974491 | -396.973547 | -397.017456 | 31.816 | CN1C=CC(N)=C1C#N | Cn1ccc(N)c1C#N | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 121.143 | 34.5404 | 0.47898 | 3 | 1 |
90,022 | 2.89252 | 1.49517 | 1.17563 | 3.2822 | 72.72 | -0.2478 | 0.0143 | 0.262 | 1,064.7167 | 0.148542 | -439.071178 | -439.06336 | -439.062416 | -439.103376 | 30.686 | OC1CC2(COC2=N)C1 | N=C1OCC12CC(O)C2 | false | CC1CC2(CCC2C)C1 | N=C1OCC12CCC2 | 127.143 | 31.3525 | 0.13497 | 3 | 2 |
67,700 | 2.32607 | 2.02176 | 1.73117 | 1.4744 | 78.58 | -0.2128 | 0.0163 | 0.2291 | 923.8089 | 0.161286 | -385.885732 | -385.878605 | -385.877661 | -385.916774 | 29.358 | CC12C3OCC1C=CC23 | CC12C3C=CC1C2OC3 | false | CC12C3CCC1C2CC3 | C1=CC2C3OCC1C23 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
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