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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
96,158 | 2.54753 | 1.41216 | 0.99912 | 1.2028 | 85.34 | -0.2416 | 0.0841 | 0.3257 | 1,262.4796 | 0.207969 | -388.286818 | -388.278314 | -388.277369 | -388.319453 | 34.222 | CC1COCC2CC2C1 | CC1COCC2CC2C1 | true | CC1CCCC2CC2C1 | C1COCC2CC2C1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
73,715 | 2.8117 | 1.95689 | 1.3589 | 1.4059 | 66.98 | -0.253 | 0.0605 | 0.3135 | 927.6188 | 0.137211 | -458.891779 | -458.885032 | -458.884088 | -458.922562 | 27.93 | OC12COCC3C1OC23 | OC12COCC3C1OC32 | false | CC12CCCC3C1CC32 | C1OCC2C3OC2C13 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
128,405 | 3.52854 | 1.08103 | 0.85149 | 4.88 | 75.81 | -0.1987 | 0.0253 | 0.224 | 1,339.4369 | 0.150097 | -435.270566 | -435.261968 | -435.261024 | -435.304039 | 31.904 | C[NH2+]CC1=C([O-])C=NN1 | C[NH2+]Cc1[nH]ncc1[O-] | false | CCCC1CCCC1C | c1cn[nH]c1 | 127.147 | 29.5871 | -1.8235 | 2 | 2 |
130,588 | 2.20327 | 1.97043 | 1.04018 | 2.0539 | 72.68 | -0.2638 | -0.101 | 0.1628 | 1,013.0189 | 0.065812 | -451.572779 | -451.565637 | -451.564693 | -451.604836 | 25.496 | O=C1C=CC2=C1N=NO2 | O=C1C=Cc2onnc21 | false | CC1CCC2CCCC12 | O=C1C=Cc2onnc21 | 122.083 | 27.6625 | 0.2791 | 4 | 0 |
113,093 | 4.75341 | 0.78943 | 0.7285 | 0.3496 | 81.96 | -0.2421 | 0.0203 | 0.2624 | 1,600.3721 | 0.181867 | -424.219115 | -424.209428 | -424.208484 | -424.25439 | 35.147 | COC1CC(CO)C=C1 | COC1C=CC(CO)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 128.171 | 35.1298 | 0.5698 | 2 | 1 |
125,565 | 3.56145 | 1.76985 | 1.19109 | 4.4598 | 64.57 | -0.2546 | -0.0379 | 0.2167 | 946.2122 | 0.09141 | -448.918921 | -448.912278 | -448.911334 | -448.950161 | 24.522 | CC1=NN=C2OC=NN12 | Cc1nnc2ocnn12 | false | CC1CCC2CCCC12 | c1nn2cnnc2o1 | 124.103 | 27.785 | 0.02572 | 5 | 0 |
108,381 | 2.47702 | 1.32709 | 1.0866 | 1.6326 | 85.6 | -0.2264 | 0.0322 | 0.2586 | 1,220.6775 | 0.16969 | -365.940342 | -365.931198 | -365.930254 | -365.974179 | 34.805 | CCC12CCN1C2C#C | C#CC1N2CCC12CC | false | CCC1C2CCC12CC | C1CN2CC12 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
7,405 | 3.60147 | 1.63582 | 1.24536 | 3.808 | 52.45 | -0.2414 | -0.0894 | 0.152 | 920.541 | 0.082571 | -451.862667 | -451.85431 | -451.853366 | -451.896351 | 28.932 | NC(=O)C(=O)C(N)=O | NC(=O)C(=O)C(N)=O | true | CC(C)C(C)C(C)C | 116.076 | 23.3958 | -2.4739 | 3 | 2 | |
22,120 | 3.86527 | 0.70998 | 0.69675 | 1.1981 | 82.69 | -0.2424 | 0.0139 | 0.2563 | 1,740.1238 | 0.190314 | -441.455738 | -441.444228 | -441.443284 | -441.493466 | 40.573 | CCC(O)CC(C)=NO | CCC(O)CC(C)=NO | true | CCC(C)CC(C)CC | 131.175 | 35.8103 | 0.9975 | 3 | 2 | |
36,269 | 4.66485 | 0.99234 | 0.93091 | 1.5574 | 82.26 | -0.2183 | 0.0482 | 0.2666 | 1,286.0434 | 0.146279 | -364.665347 | -364.657268 | -364.656324 | -364.698259 | 31.792 | C#CCN1C2C3CC3C12 | C#CCN1C2C3CC3C21 | false | CCCC1C2C3CC3C12 | C1C2C1C1NC21 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
101,570 | 4.22761 | 0.64488 | 0.61843 | 2.3619 | 90.06 | -0.2405 | -0.0065 | 0.234 | 1,979.3602 | 0.225524 | -389.531409 | -389.519623 | -389.518678 | -389.569634 | 41.709 | CCC(C)CC(=O)CC | CCC(=O)CC(C)CC | false | CCC(C)CC(C)CC | 128.215 | 39.37 | 2.4017 | 1 | 0 | |
110,733 | 2.525 | 1.2922 | 1.08632 | 2.1608 | 73.67 | -0.261 | 0.0157 | 0.2767 | 1,184.2666 | 0.146466 | -439.052575 | -439.043552 | -439.042608 | -439.086665 | 33.15 | CC12C(CO)C1OC2=N | CC12C(=N)OC1C2CO | false | CCC1C2CC(C)C12C | N=C1OC2CC12 | 127.143 | 31.2825 | -0.00913 | 3 | 2 |
97,784 | 2.91348 | 0.81014 | 0.68603 | 2.9271 | 79.96 | -0.2567 | 0.0058 | 0.2625 | 1,613.4472 | 0.122932 | -400.709451 | -400.699936 | -400.698992 | -400.745634 | 32.805 | OCC#CC1CC1C#N | N#CC1CC1C#CCO | false | CCCCC1CC1CC | C1CC1 | 121.139 | 32.0718 | 0.14178 | 2 | 1 |
85,770 | 2.93113 | 1.21175 | 0.91244 | 0.9287 | 80.06 | -0.2528 | -0.0181 | 0.2347 | 1,299.8032 | 0.158405 | -419.247037 | -419.237559 | -419.236615 | -419.281711 | 34.135 | CC1CN(C(C)=O)C1=N | CC(=O)N1CC(C)C1=N | false | CC(C)C1CC(C)C1C | N=C1CCN1 | 126.159 | 34.2777 | 0.46187 | 2 | 1 |
42,227 | 3.57499 | 1.16613 | 0.93183 | 3.7123 | 79.01 | -0.2437 | -0.0393 | 0.2044 | 1,228.3664 | 0.123005 | -400.685495 | -400.677286 | -400.676342 | -400.718763 | 30.432 | O=C(C#C)N1C2CCC12 | C#CC(=O)N1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2NC12 | 121.139 | 32.489 | -0.0072 | 1 | 0 |
31,327 | 2.90514 | 1.27391 | 0.89198 | 4.3918 | 75.88 | -0.2187 | -0.0496 | 0.1691 | 1,235.8106 | 0.112952 | -453.984046 | -453.97558 | -453.974635 | -454.017858 | 29.389 | CNC1=C(OC=N1)C=O | CNc1ncoc1C=O | false | CCC1CCCC1CC | c1cocn1 | 126.115 | 31.4372 | 0.5288 | 4 | 1 |
76,868 | 2.42293 | 1.76265 | 1.39116 | 1.667 | 78.67 | -0.2106 | 0.007 | 0.2176 | 1,018.0968 | 0.172319 | -403.127957 | -403.119889 | -403.118945 | -403.160436 | 32.057 | CC1C(O)C2C=CCN12 | CC1C(O)C2C=CCN12 | true | CC1C(C)C2CCCC12 | C1=CC2CCN2C1 | 125.171 | 35.1028 | -0.0102 | 2 | 1 |
79,872 | 2.8977 | 1.57178 | 1.377 | 1.734 | 74.61 | -0.2511 | 0.0742 | 0.3253 | 1,009.3182 | 0.160534 | -422.992331 | -422.984601 | -422.983657 | -423.023996 | 31.253 | OC1C2C3CCC2C13O | OC1C2C3CCC2C13O | true | CC1C2C3CCC2C13C | C1CC2C3CC2C13 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
104,197 | 2.37394 | 1.26649 | 1.20763 | 2.2971 | 81.48 | -0.2396 | 0.0653 | 0.3049 | 1,234.2514 | 0.202486 | -425.420334 | -425.40968 | -425.408736 | -425.455548 | 40.025 | CCC1(C)OCC1(C)O | CCC1(C)OCC1(C)O | true | CCC1(C)CCC1(C)C | C1COC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
103,551 | 2.63772 | 1.2281 | 1.02536 | 1.3955 | 68.47 | -0.2548 | 0.0082 | 0.263 | 1,199.851 | 0.145344 | -476.233567 | -476.223706 | -476.222762 | -476.268321 | 35.63 | CC1(CO)NC(=O)C1O | CC1(CO)NC(=O)C1O | true | CCC1(C)CC(C)C1C | O=C1CCN1 | 131.131 | 29.6403 | -1.7719 | 3 | 3 |
120,062 | 4.3747 | 0.95973 | 0.91902 | 0.7385 | 78.05 | -0.2233 | 0.0815 | 0.3048 | 1,327.9935 | 0.171777 | -403.058691 | -403.050476 | -403.049532 | -403.09208 | 31.571 | OCCC1C2C3CN1C23 | OCCC1C2C3CN1C32 | false | CCCC1C2CC3C1C23 | C1C2C3CN1C23 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
92,548 | 3.24398 | 1.29447 | 1.02779 | 1.6987 | 83.76 | -0.2387 | 0.0165 | 0.2552 | 1,216.9411 | 0.184572 | -387.089911 | -387.081845 | -387.080901 | -387.122524 | 31.799 | CC1CC2OCC2C=C1 | CC1C=CC2COC2C1 | false | CC1CCC2CCC2C1 | C1=CC2COC2CC1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
118,282 | 5.31129 | 0.53505 | 0.50314 | 4.5982 | 76.95 | -0.2721 | 0.0389 | 0.311 | 2,099.5915 | 0.168895 | -440.296296 | -440.285537 | -440.284593 | -440.333263 | 37.409 | OCCC(O)CCC#N | N#CCCC(O)CCO | false | CCCCC(C)CCC | 129.159 | 32.5566 | 0.03348 | 3 | 2 | |
40,703 | 3.40996 | 1.07211 | 0.949 | 1.1559 | 73.04 | -0.2487 | 0.0715 | 0.3202 | 1,278.4834 | 0.147376 | -439.001863 | -438.993514 | -438.99257 | -439.035742 | 30.603 | C1NC1C1OC1C1CO1 | C1NC1C1OC1C1CO1 | true | C1CC1C1CC1C1CC1 | C1NC1C1OC1C1CO1 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
78,560 | 2.75336 | 1.45969 | 1.16206 | 1.8579 | 80.3 | -0.2314 | 0.0846 | 0.316 | 1,136.3351 | 0.169278 | -403.082314 | -403.073535 | -403.072591 | -403.115256 | 33.898 | CN1C2C3(CO3)CC12C | CN1C2C3(CO3)CC21C | false | CC1C2C3(CC3)CC12C | C1OC12CC1NC12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
58,917 | 2.80349 | 1.49558 | 1.18501 | 2.0204 | 85.52 | -0.2238 | 0.0775 | 0.3013 | 1,142.4512 | 0.194111 | -367.120906 | -367.112375 | -367.111431 | -367.153932 | 33.787 | CC(C)C12CN3C1CC23 | CC(C)C12CN3C1CC32 | false | CC(C)C12CC3C1CC32 | C1C2C3CN2C13 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
66,082 | 2.22733 | 1.50323 | 1.17796 | 3.1851 | 71.24 | -0.2397 | -0.038 | 0.2017 | 1,090.4948 | 0.121505 | -437.82247 | -437.813512 | -437.812568 | -437.856318 | 32.947 | OC1(CNC1C=O)C#C | C#CC1(O)CNC1C=O | false | CCC1CCC1(C)CC | C1CNC1 | 125.127 | 31.6375 | -1.4786 | 3 | 2 |
28,547 | 3.27152 | 1.36268 | 0.96199 | 2.7337 | 68.1 | -0.208 | -0.0103 | 0.1977 | 1,117.9993 | 0.102107 | -473.893345 | -473.885795 | -473.884851 | -473.925008 | 29.54 | OC1=CN=C(O)C=C1O | Oc1cc(O)c(O)cn1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.099 | 29.2314 | 0.1984 | 4 | 3 |
77,604 | 1.84022 | 1.78702 | 1.66437 | 1.6356 | 78.71 | -0.235 | 0.0203 | 0.2553 | 1,042.4545 | 0.169777 | -403.163758 | -403.154573 | -403.153629 | -403.19705 | 34.546 | CC1C2(C)OC=NC12C | CC1C2(C)N=COC12C | false | CC1C2(C)CCCC12C | C1=NC2CC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
88,791 | 2.85743 | 1.31545 | 1.08177 | 1.0599 | 77.13 | -0.2315 | 0.0175 | 0.249 | 1,171.525 | 0.159484 | -419.170643 | -419.162089 | -419.161145 | -419.204085 | 32.145 | CC1CN1C1COC1=N | CC1CN1C1COC1=N | true | CC1CCC1C1CC1C | N=C1OCC1N1CC1 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
91,403 | 2.91916 | 1.52436 | 1.35591 | 1.5728 | 81.55 | -0.2346 | 0.0128 | 0.2473 | 1,059.2835 | 0.185457 | -387.108833 | -387.101379 | -387.100435 | -387.140215 | 31.12 | CC1CC2OC(C1)C=C2 | CC1CC2C=CC(C1)O2 | false | CC1CC2CCC(C1)C2 | C1=CC2CCCC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
35,413 | 3.10566 | 1.68249 | 1.38676 | 5.7019 | 68.38 | -0.2467 | 0.0057 | 0.2524 | 924.4886 | 0.11384 | -416.726463 | -416.719669 | -416.718724 | -416.757721 | 26.587 | N#CC1OC2C3NC3C12 | N#CC1OC2C3NC3C12 | true | CCC1CC2C3CC3C12 | C1OC2C1C1NC12 | 122.127 | 28.4757 | -0.75242 | 3 | 1 |
46,961 | 3.00562 | 1.8 | 1.28697 | 3.7767 | 65.99 | -0.2636 | -0.0002 | 0.2634 | 939.43 | 0.11575 | -453.971554 | -453.964799 | -453.963855 | -454.003393 | 25.409 | N=C1OCC2OC=NC12 | N=C1OCC2OC=NC12 | true | CC1CCC2CCCC12 | N=C1OCC2OC=NC12 | 126.115 | 30.8317 | -0.21043 | 4 | 1 |
99,701 | 2.06838 | 1.00542 | 0.77332 | 1.4315 | 91.59 | -0.2472 | 0.0452 | 0.2924 | 1,628.1715 | 0.20178 | -388.266429 | -388.254507 | -388.253563 | -388.304777 | 41.17 | COC(C#CC)C(C)C | CC#CC(OC)C(C)C | false | CCCC(CC)C(C)C | 126.199 | 39.085 | 1.6807 | 1 | 0 | |
23,927 | 3.78971 | 1.55457 | 1.42284 | 1.532 | 46.48 | -0.2621 | 0.067 | 0.329 | 855.7697 | 0.092261 | -530.085764 | -530.078593 | -530.077649 | -530.118327 | 24.984 | FC(F)(F)C1COC1 | FC(F)(F)C1COC1 | true | CC(C)(C)C1CCC1 | C1COC1 | 126.077 | 20.364 | 1.1951 | 1 | 0 |
39,381 | 2.44011 | 1.8434 | 1.21691 | 1.7218 | 76.91 | -0.2314 | 0.0063 | 0.2377 | 1,045.4148 | 0.160409 | -422.983273 | -422.975519 | -422.974575 | -423.015598 | 30.592 | C1C2OCC=CCOC12 | C1=CCOC2CC2OC1 | false | C1CCCC2CC2CC1 | C1=CCOC2CC2OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
119,485 | 3.93726 | 0.92506 | 0.86171 | 1.6964 | 85.91 | -0.2161 | 0.0716 | 0.2877 | 1,461.8999 | 0.193892 | -367.12992 | -367.121051 | -367.120106 | -367.163818 | 34.388 | CCCC12CC1N1CC21 | CCCC12CC1N1CC12 | false | CCCC12CC1C1CC12 | C1C2C1N1CC21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
121,691 | 6.55719 | 0.55661 | 0.5196 | 5.5394 | 79 | -0.2488 | -0.0274 | 0.2214 | 2,105.0202 | 0.168701 | -440.346095 | -440.335488 | -440.334544 | -440.383575 | 36.096 | CCCCC(=O)NC=O | CCCCC(=O)NC=O | true | CCCCC(C)CCC | 129.159 | 33.7317 | 0.4492 | 2 | 1 | |
26,099 | 3.07798 | 1.21864 | 1.08078 | 3.3227 | 84.3 | -0.2173 | 0.0356 | 0.2528 | 1,227.6248 | 0.182991 | -383.324409 | -383.315179 | -383.314235 | -383.35801 | 35.687 | CC(C)(C)C1=CNC=N1 | CC(C)(C)c1c[nH]cn1 | false | CC(C)(C)C1CCCC1 | c1c[nH]cn1 | 124.187 | 37.2877 | 1.7072 | 1 | 1 |
77,451 | 1.87179 | 1.55088 | 1.48611 | 2.8926 | 81.62 | -0.2504 | 0.0259 | 0.2762 | 1,117.4873 | 0.168862 | -403.142722 | -403.133097 | -403.132152 | -403.176594 | 35.781 | CC1C2(C)OC(=N)C12C | CC1C2(C)OC(=N)C12C | true | CC1CC2(C)C(C)C12C | N=C1OC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
61,058 | 2.94869 | 1.08271 | 0.99057 | 2.5788 | 76.73 | -0.243 | 0.0244 | 0.2674 | 1,280.6515 | 0.169962 | -440.286394 | -440.276748 | -440.275803 | -440.321578 | 34.342 | CC1OCC1N(C)C=O | CC1OCC1N(C)C=O | true | CCC(C)C1CCC1C | C1COC1 | 129.159 | 33.029 | -0.1381 | 2 | 0 |
22,227 | 3.00059 | 0.88711 | 0.72419 | 3.2485 | 78.49 | -0.2457 | -0.0361 | 0.2096 | 1,590.5677 | 0.15699 | -456.348909 | -456.338285 | -456.337341 | -456.386312 | 36.894 | CCNC(=O)C(C)=NO | CCNC(=O)C(C)=NO | true | CCCC(C)C(C)CC | 130.147 | 33.5792 | -0.0274 | 3 | 2 | |
79,066 | 2.12246 | 2.01113 | 1.67798 | 1.6293 | 81.97 | -0.2108 | 0.0045 | 0.2153 | 972.1892 | 0.171592 | -365.982698 | -365.974829 | -365.973885 | -366.014368 | 31.987 | CC1C2C3C=CC1(C)N23 | CC1C2C3C=CC1(C)N32 | false | CC1C2C3CCC1(C)C32 | C1=CC2C3CC1N23 | 121.183 | 36.124 | 1.0174 | 1 | 0 |
116,220 | 2.30888 | 1.57088 | 1.09488 | 0.5686 | 78.8 | -0.2582 | 0.0893 | 0.3474 | 1,185.5534 | 0.182847 | -424.21539 | -424.206483 | -424.205539 | -424.249799 | 33.385 | COC1OCCC11CC1 | COC1OCCC12CC2 | false | CCC1CCCC12CC2 | C1CC2(CC2)CO1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
41,128 | 2.93316 | 2.25268 | 1.71039 | 0.5897 | 76.47 | -0.21 | -0.0069 | 0.203 | 830.9858 | 0.137884 | -380.701539 | -380.695334 | -380.69439 | -380.731504 | 27.163 | C1NC23C=CC4C2NC134 | C1=CC23NCC24NC3C14 | false | C1CC23CCC24CC3C14 | C1=CC23NCC24NC3C14 | 120.155 | 33.0184 | -0.7614 | 2 | 2 |
97,143 | 3.2103 | 1.19755 | 0.96699 | 2.5849 | 82.94 | -0.2336 | 0.0335 | 0.2671 | 1,281.8123 | 0.170729 | -403.157789 | -403.148878 | -403.147934 | -403.192512 | 33.093 | CN=C1CCC2(CC2)O1 | CN=C1CCC2(CC2)O1 | true | CCC1CCC2(CC2)C1 | N=C1CCC2(CC2)O1 | 125.171 | 35.643 | 1.3577 | 2 | 0 |
89,995 | 3.422 | 1.16215 | 1.02506 | 1.366 | 70.75 | -0.2446 | 0.0465 | 0.2911 | 1,192.1131 | 0.158529 | -460.117019 | -460.108175 | -460.107231 | -460.151092 | 32.896 | OC1CC2(COC2)C1O | OC1CC2(COC2)C1O | true | CC1CC2(CCC2)C1C | C1CC2(C1)COC2 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
102,222 | 2.44956 | 1.06651 | 0.79513 | 4.0314 | 80.71 | -0.2375 | 0.0054 | 0.2429 | 1,472.7028 | 0.169927 | -436.526009 | -436.51529 | -436.514345 | -436.563004 | 37.556 | CCC(NC(N)=O)=NC | CCC(=NC)NC(N)=O | false | CCC(CC)CC(C)C | 129.163 | 36.3691 | 0.093 | 2 | 2 | |
26,073 | 3.38193 | 1.22193 | 0.94195 | 3.7978 | 66.31 | -0.2602 | -0.0165 | 0.2437 | 1,160.7147 | 0.102847 | -432.894959 | -432.887088 | -432.886144 | -432.928195 | 28.087 | NC(C#N)C1=COC=N1 | N#CC(N)c1cocn1 | false | CCC(C)C1CCCC1 | c1cocn1 | 123.115 | 29.0444 | 0.19798 | 4 | 1 |
130,726 | 3.82916 | 1.23847 | 0.9358 | 1.529 | 74.69 | -0.2647 | -0.095 | 0.1698 | 1,131.5342 | 0.077801 | -431.635958 | -431.628773 | -431.627829 | -431.667814 | 26.755 | O=C1NN=NC(=C1)C#C | C#Cc1cc(=O)[nH]nn1 | false | CCC1CCCC(C)C1 | O=c1ccnn[nH]1 | 121.099 | 30.5877 | -0.8538 | 3 | 1 |
58,583 | 2.3428 | 1.44799 | 1.21686 | 1.2291 | 80.58 | -0.2524 | 0.0774 | 0.3298 | 1,181.2786 | 0.204794 | -425.437509 | -425.427639 | -425.426694 | -425.471942 | 37.236 | CC(C)C1(C)COCO1 | CC(C)C1(C)COCO1 | true | CC(C)C1(C)CCCC1 | C1COCO1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
79,409 | 2.22673 | 1.69838 | 1.54282 | 1.6296 | 79.33 | -0.2149 | 0.0786 | 0.2935 | 1,030.8765 | 0.167923 | -403.044267 | -403.035268 | -403.034324 | -403.077254 | 34.502 | CN1C2C3OC2(C)C13C | CN1C2C3OC2(C)C31C | false | CC1C2C3CC2(C)C13C | N1C2C3OC2C13 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
79,479 | 2.20422 | 1.91965 | 1.21672 | 5.3499 | 77.63 | -0.2475 | 0.017 | 0.2645 | 1,035.9615 | 0.136878 | -380.791162 | -380.783613 | -380.782669 | -380.823113 | 29.278 | CC1C2C3NC2C13C#N | CC1C2C3NC2C13C#N | true | CCC12C(C)C3C1CC32 | C1C2C3NC2C13 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
90,878 | 3.05063 | 1.5253 | 1.35773 | 0.1211 | 88.15 | -0.2702 | 0.0841 | 0.3542 | 1,077.944 | 0.209492 | -351.133973 | -351.126564 | -351.12562 | -351.165329 | 31.602 | CC1CC2C3CC(C3)C12 | CC1CC2C3CC(C3)C12 | true | CC1CC2C3CC(C3)C12 | C1C2CC1C1CCC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
60,027 | 2.13198 | 1.04044 | 0.83696 | 3.4263 | 77.84 | -0.2567 | -0.055 | 0.2018 | 1,453.5147 | 0.156293 | -419.214843 | -419.2043 | -419.203356 | -419.251814 | 36.49 | CC(C)NC(C=O)C#N | CC(C)NC(C#N)C=O | false | CCC(CC)CC(C)C | 126.159 | 33.7367 | 0.07548 | 3 | 1 | |
50,447 | 3.23054 | 1.24046 | 0.95628 | 3.8359 | 82.97 | -0.2171 | -0.0011 | 0.216 | 1,220.2844 | 0.149433 | -401.978092 | -401.969955 | -401.96901 | -402.011781 | 30.315 | O=CN1CC=CCC=C1 | O=CN1C=CCC=CC1 | false | CCC1CCCCCC1 | C1=CCNC=CC1 | 123.155 | 35.667 | 0.9184 | 1 | 0 |
30,706 | 2.57511 | 0.88057 | 0.66113 | 6.4586 | 92.18 | -0.181 | -0.1039 | 0.0772 | 1,674.1444 | 0.140854 | -439.061058 | -439.04905 | -439.048106 | -439.10279 | 38.886 | CC1=C(C[NH3+])OC=C1[O-] | Cc1c([O-])coc1C[NH3+] | false | CCC1CCC(C)C1C | c1ccoc1 | 127.143 | 29.4831 | -0.59648 | 2 | 1 |
40,256 | 2.72489 | 1.63903 | 1.22023 | 2.6734 | 74.73 | -0.2453 | 0.0716 | 0.3169 | 1,053.8629 | 0.160788 | -422.990022 | -422.982553 | -422.981608 | -423.021885 | 29.898 | C1OC11COCC2CC12 | C1OCC2(CO2)C2CC12 | false | C1CC2CC2C2(C1)CC2 | C1OCC2(CO2)C2CC12 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
47,210 | 2.71358 | 1.78419 | 1.1669 | 4.7421 | 69.07 | -0.2617 | -0.0185 | 0.2432 | 1,006.6369 | 0.112689 | -457.774638 | -457.767174 | -457.76623 | -457.807207 | 27.773 | O=C1OCC=CC11CO1 | O=C1OCC=CC12CO2 | false | CC1CCCCC12CC2 | O=C1OCC=CC12CO2 | 126.111 | 28.782 | -0.1316 | 3 | 0 |
116,832 | 10.84208 | 0.37466 | 0.36623 | 0.1306 | 110.27 | -0.2237 | 0.0012 | 0.2249 | 3,045.0837 | 0.180382 | -349.928492 | -349.917295 | -349.916351 | -349.966631 | 38.49 | CCCC#CC#CCC | CCC#CC#CCCC | false | CCCCCCCCC | 120.195 | 40.751 | 2.2033 | 0 | 0 | |
1,981 | 6.30064 | 1.67762 | 1.44885 | 2.1399 | 61.95 | -0.261 | 0.0337 | 0.2946 | 866.8092 | 0.135873 | -325.770105 | -325.762584 | -325.76164 | -325.801999 | 27.037 | CC(=N)OC1CC1 | CC(=N)OC1CC1 | true | CC(C)CC1CC1 | C1CC1 | 99.133 | 27.5077 | 1.16257 | 2 | 1 |
34,116 | 3.58859 | 1.47973 | 1.38157 | 1.6445 | 75.01 | -0.2358 | 0.0279 | 0.2637 | 960.5811 | 0.125405 | -400.654533 | -400.647838 | -400.646894 | -400.685413 | 27.792 | C#CC12CC3OC1C3N2 | C#CC12CC3OC1C3N2 | true | CCC12CC3CC1C3C2 | C1C2NC3C1OC23 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
116,294 | 2.33515 | 1.23803 | 0.91066 | 0.6026 | 82.08 | -0.2537 | 0.0847 | 0.3384 | 1,392.0704 | 0.20571 | -425.438786 | -425.428763 | -425.427819 | -425.474158 | 36.211 | CCC1CCOC1OC | CCC1CCOC1OC | true | CCC1CCCC1CC | C1CCOC1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
23,465 | 3.29431 | 1.38572 | 1.04673 | 1.7941 | 74.08 | -0.2373 | -0.0085 | 0.2288 | 1,099.8974 | 0.125382 | -434.00073 | -433.993094 | -433.99215 | -434.033362 | 29.03 | ON=C1CN=CN2CC12 | ON=C1CN=CN2CC12 | true | CCC1CCCC2CC12 | N=C1CN=CN2CC12 | 125.131 | 33.0745 | -0.4573 | 4 | 1 |
8,542 | 4.17409 | 1.94238 | 1.58627 | 2.5266 | 60.93 | -0.2537 | 0.0609 | 0.3146 | 801.8492 | 0.118957 | -399.693045 | -399.686456 | -399.685512 | -399.723415 | 26.268 | OC1C2N3CC2(O)C13 | OC1C2N3CC2(O)C13 | true | CC1C2C3CC2(C)C13 | C1C2C3CN2C13 | 113.116 | 25.2386 | -1.8416 | 3 | 2 |
57,014 | 3.20544 | 1.23152 | 0.94849 | 2.3399 | 65.54 | -0.268 | -0.0047 | 0.2633 | 1,167.2447 | 0.113087 | -453.957026 | -453.948745 | -453.947801 | -453.990809 | 29.285 | OC(C#N)C1CN=CO1 | N#CC(O)C1CN=CO1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 126.115 | 29.8518 | -0.70202 | 4 | 1 |
846 | 7.04294 | 2.13598 | 1.6589 | 1.2965 | 56.39 | -0.1971 | 0.0174 | 0.2145 | 724.1518 | 0.1028 | -340.674744 | -340.668051 | -340.667106 | -340.705321 | 24.134 | CC1=NC(N)=CO1 | Cc1nc(N)co1 | false | CC1CCC(C)C1 | c1cocn1 | 98.105 | 25.6524 | 0.56522 | 3 | 1 |
23,629 | 4.06998 | 1.98402 | 1.33382 | 4.7406 | 50.51 | -0.2677 | -0.0559 | 0.2118 | 791.2608 | 0.061007 | -458.608473 | -458.60266 | -458.601716 | -458.638804 | 21.092 | FC1=NC(=O)C=CO1 | O=c1ccoc(F)n1 | false | CC1CCCC(C)C1 | O=c1ccocn1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
81,788 | 2.12196 | 1.91279 | 1.22687 | 3.887 | 75.5 | -0.2324 | 0.0636 | 0.296 | 1,063.2918 | 0.159331 | -419.131371 | -419.122889 | -419.121944 | -419.164054 | 33.091 | CC12NC1C(O)C21CN1 | CC12NC1C(O)C21CN1 | true | CC1C2CC2(C)C12CC2 | C1NC12CC1NC12 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
131,370 | 3.35069 | 1.50165 | 1.05063 | 2.0538 | 67.44 | -0.2254 | 0.0229 | 0.2483 | 1,059.6586 | 0.115439 | -453.949415 | -453.94203 | -453.941086 | -453.98157 | 27.506 | OC1=NNC2=C1COC2 | Oc1n[nH]c2c1COC2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1COC2 | 126.115 | 28.7455 | 0.1455 | 3 | 2 |
114,995 | 3.5779 | 1.07839 | 0.87148 | 1.9601 | 77.48 | -0.2511 | 0.024 | 0.2751 | 1,363.5037 | 0.170989 | -440.301384 | -440.292282 | -440.291337 | -440.335479 | 33.426 | COC1CC(C)N=CO1 | COC1CC(C)N=CO1 | true | CCC1CCCC(C)C1 | C1=NCCCO1 | 129.159 | 34.453 | 0.796 | 3 | 0 |
110,223 | 2.13304 | 1.38988 | 1.26909 | 2.4836 | 72.18 | -0.2292 | 0.0646 | 0.2938 | 1,141.9211 | 0.156297 | -460.106744 | -460.096974 | -460.09603 | -460.141066 | 35.666 | COC1C2(O)CCC12O | COC1C2(O)CCC12O | true | CCC1C2(C)CCC12C | C1CC2CC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
63,545 | 2.97385 | 1.34588 | 1.22509 | 2.8363 | 75.93 | -0.2416 | 0.0732 | 0.3148 | 1,104.2844 | 0.157081 | -422.964989 | -422.956395 | -422.95545 | -422.997793 | 33.556 | CC1(O)CC11CC2OC12 | CC1(O)CC12CC1OC12 | false | CC1(C)CC12CC1CC12 | C1CC12CC1OC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
115,077 | 2.94532 | 1.14082 | 0.87454 | 1.863 | 87.73 | -0.2085 | -0.0179 | 0.1906 | 1,349.1645 | 0.183909 | -387.099199 | -387.0902 | -387.089255 | -387.133515 | 33.978 | OCC1CC=CC=CC1 | OCC1CC=CC=CC1 | true | CCC1CCCCCC1 | C1=CCCCC=C1 | 124.183 | 38.0898 | 1.5011 | 1 | 1 |
64,538 | 4.25664 | 1.24304 | 1.1158 | 2.6342 | 73.78 | -0.2266 | -0.0377 | 0.1888 | 1,090.673 | 0.134882 | -421.754888 | -421.747298 | -421.746353 | -421.786747 | 30.307 | OC1(C=O)C2C3CC3C12 | O=CC1(O)C2C3CC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1CC21 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
56,900 | 2.25855 | 1.15767 | 0.93856 | 0.5749 | 91.86 | -0.2542 | 0.0555 | 0.3097 | 1,404.571 | 0.20249 | -351.121626 | -351.110852 | -351.109908 | -351.15704 | 40.574 | CC(C#C)C1CC1(C)C | C#CC(C)C1CC1(C)C | false | CCC(C)C1CC1(C)C | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
92,810 | 2.80625 | 1.60061 | 1.19169 | 0.4325 | 91.77 | -0.2032 | -0.0102 | 0.193 | 1,105.1749 | 0.185226 | -349.984299 | -349.976584 | -349.975639 | -350.016183 | 31.478 | CC1CC=C2C=CCC12 | CC1CC=C2C=CCC21 | false | CC1CCC2CCCC12 | C1=CC2=CCCC2C1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
95,951 | 2.39653 | 1.5285 | 1.15106 | 1.46 | 84.72 | -0.2343 | 0.0816 | 0.3159 | 1,186.6947 | 0.207014 | -388.296504 | -388.28764 | -388.286696 | -388.331724 | 34.227 | CC1CCCC11CCO1 | CC1CCCC12CCO2 | false | CC1CCCC12CCC2 | C1CCC2(C1)CCO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
41,877 | 3.41132 | 1.49089 | 1.09091 | 0.4863 | 71.39 | -0.2544 | 0.0165 | 0.2709 | 1,070.6267 | 0.151284 | -439.091438 | -439.084281 | -439.083337 | -439.123263 | 27.627 | C1OCC2OC=NCC12 | C1=NCC2COCC2O1 | false | C1CCC2CCCC2C1 | C1=NCC2COCC2O1 | 127.143 | 32.541 | 0.0599 | 3 | 0 |
18,968 | 6.20762 | 1.36626 | 1.35432 | 2.822 | 68.65 | -0.2294 | 0.0694 | 0.2988 | 951.0287 | 0.142896 | -363.747669 | -363.740786 | -363.739842 | -363.778899 | 26.463 | OCC1C2C3CN2C13 | OCC1C2C3CN2C13 | true | CCC1C2C3CC2C13 | C1C2C3CN2C13 | 111.144 | 28.3478 | -0.7089 | 2 | 1 |
91,927 | 2.04862 | 1.76886 | 1.54584 | 2.3565 | 80.86 | -0.2229 | 0.0684 | 0.2913 | 1,046.9033 | 0.194191 | -404.336939 | -404.327975 | -404.327031 | -404.369522 | 36.014 | CC1(C)C(O)CC2CN12 | CC1(C)C(O)CC2CN21 | false | CC1CC2CC2C1(C)C | C1CC2CN2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
99,269 | 4.22348 | 0.66341 | 0.59616 | 3.0901 | 81.26 | -0.239 | 0.0384 | 0.2773 | 1,928.8728 | 0.192094 | -441.529507 | -441.518365 | -441.517421 | -441.567249 | 39.381 | CCC(=O)NCC(C)O | CCC(=O)NCC(C)O | true | CCC(C)CCC(C)C | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
106,190 | 3.74823 | 1.42255 | 1.29494 | 1.6694 | 80.87 | -0.2182 | 0.0857 | 0.3038 | 1,065.4823 | 0.172716 | -365.965632 | -365.958227 | -365.957283 | -365.9974 | 30.122 | CCC12C3C4CC1N2C34 | CCC12C3C4CC1N2C43 | false | CCC12C3CC4C(C41)C32 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
74,882 | 2.68481 | 1.49051 | 1.11073 | 0.2022 | 90.19 | -0.2108 | 0.0178 | 0.2286 | 1,174.474 | 0.184287 | -349.953095 | -349.944759 | -349.943815 | -349.986038 | 33.093 | CC1=CC2CC2C=CC1 | CC1=CC2CC2C=CC1 | true | CC1CCCC2CC2C1 | C1=CC2CC2C=CC1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
131,929 | 4.63531 | 1.05918 | 0.86682 | 4.604 | 69.41 | -0.2509 | -0.0773 | 0.1736 | 1,250.8335 | 0.100389 | -473.778195 | -473.770424 | -473.76948 | -473.811128 | 27.756 | CC1=CC(=CO1)N(=O)=O | Cc1cc([N+](=O)[O-])co1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 127.099 | 30.0994 | 1.49622 | 3 | 0 |
35,869 | 2.21536 | 1.72419 | 1.09545 | 2.3175 | 68.41 | -0.2714 | 0.0203 | 0.2917 | 1,075.0117 | 0.124809 | -437.873998 | -437.866178 | -437.865234 | -437.907027 | 28.868 | N#CC1COCC11CO1 | N#CC1COCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CO1)CO2 | 125.127 | 28.605 | -0.07462 | 3 | 0 |
121,595 | 4.41805 | 0.72135 | 0.62734 | 1.7999 | 70.67 | -0.2481 | -0.0421 | 0.206 | 1,763.8256 | 0.1457 | -476.291744 | -476.281458 | -476.280514 | -476.328567 | 35.34 | CCCOC(=O)C(N)=O | CCCOC(=O)C(N)=O | true | CCCCC(C)C(C)C | 131.131 | 30.4444 | -0.5751 | 3 | 1 | |
26,734 | 3.41022 | 1.26906 | 0.93022 | 4.0088 | 75.68 | -0.2016 | -0.0263 | 0.1754 | 1,203.3933 | 0.123462 | -437.943444 | -437.934528 | -437.933584 | -437.97758 | 31.723 | CC1=C(O)N(C=O)C=C1 | Cc1ccn(C=O)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 125.127 | 32.9823 | 0.54042 | 3 | 1 |
125,703 | 3.13238 | 1.46448 | 1.0042 | 3.2727 | 73.99 | -0.2427 | -0.0443 | 0.1983 | 1,122.7841 | 0.11337 | -450.121909 | -450.113851 | -450.112907 | -450.154817 | 29.891 | CC1=NOC(=N)C(=N)N1 | Cc1noc(=N)c(=N)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1[nH]cnoc1=N | 126.119 | 27.3001 | -0.72994 | 4 | 3 |
72,209 | 3.56466 | 1.72667 | 1.41787 | 3.8214 | 75.46 | -0.231 | -0.0133 | 0.2177 | 945.4393 | 0.148467 | -401.892048 | -401.88501 | -401.884065 | -401.922937 | 29.01 | CC12CC3CN=C(O1)C23 | CC12CC3CN=C(O1)C32 | false | CC12CC3CCC(C1)C32 | C1N=C2OC3CC1C23 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
112,227 | 2.22785 | 1.35882 | 0.92988 | 4.4475 | 74.39 | -0.2402 | -0.0489 | 0.1913 | 1,251.8745 | 0.134833 | -418.011408 | -418.00231 | -418.001365 | -418.045991 | 32.483 | CNC1CC(=O)C1C#N | CNC1CC(=O)C1C#N | true | CCC1CC(C)C1CC | O=C1CCC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
23,005 | 2.56296 | 1.16893 | 0.97279 | 1.1399 | 80.83 | -0.2319 | -0.0347 | 0.1972 | 1,266.3793 | 0.133488 | -417.902385 | -417.892902 | -417.891958 | -417.936883 | 34.791 | CC1NC1C(=NO)C#C | C#CC(=NO)C1NC1C | false | CCC(CC)C1CC1C | C1CN1 | 124.143 | 34.4402 | -0.1899 | 3 | 2 |
12,771 | 3.83663 | 1.67401 | 1.31936 | 2.092 | 71.96 | -0.2467 | 0.0265 | 0.2732 | 974.1481 | 0.140921 | -363.834394 | -363.826238 | -363.825294 | -363.866959 | 29.582 | CN=C1OC2CC12C | CN=C1OC2CC12C | true | CCC1CC2CC12C | N=C1OC2CC12 | 111.144 | 30.956 | 0.8235 | 2 | 0 |
78,355 | 2.73484 | 1.36542 | 1.11576 | 2.8877 | 79.56 | -0.2441 | 0.0759 | 0.32 | 1,176.1809 | 0.17111 | -403.091858 | -403.083322 | -403.082378 | -403.1247 | 33.418 | CC1C2C1C1(CN1)C2O | CC1C2C(O)C3(CN3)C12 | false | CC1C2C(C)C3(CC3)C12 | C1C2CC3(CN3)C12 | 125.171 | 32.8845 | -0.415 | 2 | 2 |
41,732 | 3.73507 | 1.40925 | 1.218 | 1.9606 | 74.13 | -0.2301 | 0.0877 | 0.3178 | 1,053.6127 | 0.162249 | -423.01539 | -423.008311 | -423.007367 | -423.046682 | 28.403 | C1CC23COCC2C3O1 | C1CC23COCC2C3O1 | true | C1CC2C3CCCC23C1 | C1CC23COCC2C3O1 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
44,469 | 4.26118 | 1.40605 | 1.27585 | 2.4356 | 68.77 | -0.2532 | -0.0056 | 0.2476 | 978.2337 | 0.126268 | -437.816492 | -437.810122 | -437.809178 | -437.847172 | 26.312 | O=C1CC2N3CC2(C3)O1 | O=C1CC2N3CC2(C3)O1 | true | CC1CC2C3CC2(C1)C3 | O=C1CC2N3CC2(C3)O1 | 125.127 | 28.801 | -0.6301 | 3 | 0 |
81,143 | 2.56749 | 1.50676 | 1.28809 | 4.3358 | 79.72 | -0.2511 | 0.0132 | 0.2644 | 1,067.9099 | 0.161784 | -382.065299 | -382.057391 | -382.056447 | -382.097462 | 31.154 | CC1C2CCC1(N2)C#N | CC1C2CCC1(C#N)N2 | false | CCC12CCC(C1)C2C | C1CC2CC1N2 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
132,502 | 3.04164 | 1.2848 | 0.91344 | 1.1463 | 83.81 | -0.2299 | -0.0018 | 0.2281 | 1,263.943 | 0.146805 | -410.00054 | -409.991712 | -409.990768 | -410.035613 | 32.24 | CC1=CC=C(C)C(F)=C1 | Cc1ccc(C)c(F)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 124.158 | 35.874 | 2.44254 | 0 | 0 |
123,498 | 4.25159 | 1.78493 | 1.25715 | 5.5834 | 70.09 | -0.2606 | -0.0978 | 0.1628 | 879.0886 | 0.080711 | -427.812573 | -427.806945 | -427.806001 | -427.842572 | 22.039 | C1=C2C=CN=NN2N=N1 | c1cc2cnnn2nn1 | false | C1CCC2CCCC2C1 | c1cc2cnnn2nn1 | 121.103 | 28.577 | -0.4807 | 5 | 0 |
77,620 | 2.07606 | 1.41079 | 1.27977 | 0.9873 | 91.55 | -0.2221 | 0.0408 | 0.2629 | 1,183.698 | 0.180676 | -349.90877 | -349.899181 | -349.898237 | -349.942448 | 36.918 | CC1C2(C)CCC12C#C | C#CC12CCC1(C)C2C | false | CCC12CCC1(C)C2C | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
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