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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7,798 | 3.20037 | 1.94211 | 1.2794 | 3.0878 | 66.5 | -0.254 | 0.0189 | 0.273 | 948.565 | 0.142963 | -401.010441 | -401.002852 | -401.001908 | -401.042451 | 28.311 | CC1COCC(=N)O1 | CC1COCC(=N)O1 | true | CC1CCCC(C)C1 | N=C1COCCO1 | 115.132 | 29.0927 | 0.39897 | 3 | 1 |
34,152 | 2.86405 | 1.70387 | 1.36707 | 4.0435 | 69.98 | -0.2624 | -0.0001 | 0.2624 | 937.5567 | 0.115055 | -416.748259 | -416.741699 | -416.740755 | -416.779302 | 25.852 | N#CC12NC3C1COC23 | N#CC12NC3C1COC32 | false | CCC12CC3C1CCC32 | C1OC2C3NC2C13 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
39,330 | 2.73474 | 1.73958 | 1.3025 | 1.6576 | 80.89 | -0.2397 | 0.0805 | 0.3202 | 1,036.8491 | 0.186063 | -387.096391 | -387.088961 | -387.088017 | -387.128171 | 30.091 | C1C2CCC3COCC123 | C1CC2CC23COCC13 | false | C1CC2CCC3CC23C1 | C1CC2CC23COCC13 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
5,045 | 3.55189 | 2.3586 | 1.60158 | 2.8058 | 70.5 | -0.2471 | -0.0792 | 0.1679 | 769.0619 | 0.097886 | -357.650615 | -357.644394 | -357.64345 | -357.681 | 23.431 | N=C1C=NC=CC=N1 | N=c1cncccn1 | false | CC1CCCCCC1 | N=c1cncccn1 | 107.116 | 27.8867 | -0.04393 | 3 | 1 |
3,575 | 4.62617 | 2.90209 | 2.41317 | 1.6808 | 63.25 | -0.2031 | 0.0732 | 0.2763 | 629.5767 | 0.137288 | -288.542113 | -288.535809 | -288.534865 | -288.572309 | 24.486 | CC1C2C3NC3C12 | CC1C2C3NC3C12 | true | CC1C2C3CC3C12 | C1C2C1C1NC21 | 95.145 | 26.8557 | 0.2225 | 1 | 1 |
24,673 | 4.81665 | 1.19497 | 1.02201 | 1.5917 | 69.62 | -0.2758 | -0.0606 | 0.2152 | 1,106.0042 | 0.103378 | -432.886976 | -432.880094 | -432.87915 | -432.918971 | 24.95 | C1OC1C1=NC=NC=N1 | c1ncnc(C2CO2)n1 | false | C1CCC(C2CC2)CC1 | c1ncnc(C2CO2)n1 | 123.115 | 28.52 | -0.0571 | 4 | 0 |
1,596 | 3.94373 | 2.07761 | 1.79794 | 3.8445 | 52.13 | -0.2724 | -0.019 | 0.2534 | 721.9676 | 0.090046 | -356.698773 | -356.691376 | -356.690432 | -356.730362 | 26.03 | NC(=N)C(O)C#N | N#CC(O)C(=N)N | false | CCC(C)C(C)C | 99.093 | 23.5339 | -1.19315 | 3 | 3 | |
125,182 | 3.31314 | 1.49101 | 1.04943 | 2.8026 | 71.85 | -0.2484 | -0.0153 | 0.2331 | 1,096.1335 | 0.12519 | -437.876521 | -437.868747 | -437.867803 | -437.909654 | 27.944 | CC1=C2COCC2=NO1 | Cc1onc2c1COC2 | false | CC1CCC2CCCC12 | c1onc2c1COC2 | 125.127 | 29.733 | 1.01322 | 3 | 0 |
45,614 | 4.26441 | 0.97382 | 0.8503 | 3.5055 | 80.95 | -0.1998 | 0.0016 | 0.2015 | 1,351.3841 | 0.148507 | -401.985033 | -401.976818 | -401.975873 | -402.018355 | 31.258 | O=C1CC(=CN1)C1CC1 | O=C1CC(C2CC2)=CN1 | false | CC1CCC(C2CC2)C1 | O=C1CC(C2CC2)=CN1 | 123.155 | 33.5667 | 0.8002 | 1 | 1 |
133,475 | 3.55058 | 1.21512 | 1.07523 | 4.4851 | 52.58 | -0.2665 | -0.0039 | 0.2626 | 1,047.6512 | 0.076234 | -563.193318 | -563.186181 | -563.185237 | -563.226666 | 25.779 | FC(F)(F)C1=NNC=C1 | FC(F)(F)c1cc[nH]n1 | false | CC(C)(C)C1CCCC1 | c1cn[nH]c1 | 136.076 | 23.5897 | 1.4285 | 1 | 1 |
115,490 | 2.73769 | 0.99298 | 0.75984 | 1.9808 | 82.84 | -0.232 | 0.0274 | 0.2594 | 1,526.5892 | 0.181587 | -424.222719 | -424.212845 | -424.211901 | -424.258141 | 35.403 | COC1CCC(CO)=C1 | COC1C=C(CO)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
124,627 | 4.32712 | 0.90594 | 0.82857 | 5.8615 | 78.77 | -0.2092 | 0.0187 | 0.2279 | 1,427.4604 | 0.15996 | -415.385864 | -415.376778 | -415.375834 | -415.420085 | 33.633 | CC(C)NC1=CN=NN1 | CC(C)Nc1cnn[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]nn1 | 126.163 | 35.1414 | 0.625 | 3 | 2 |
45,343 | 2.35086 | 1.77081 | 1.16993 | 4.6191 | 73.13 | -0.243 | -0.0463 | 0.1967 | 1,046.4451 | 0.136134 | -421.867697 | -421.860122 | -421.859178 | -421.900311 | 29.071 | O=C1CC2CCC(=O)C12 | O=C1CCC2CC(=O)C12 | false | CC1CCC2CC(C)C12 | O=C1CCC2CC(=O)C12 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
131,482 | 3.90823 | 1.20377 | 1.03675 | 5.1171 | 71.95 | -0.2268 | -0.0113 | 0.2154 | 1,134.5708 | 0.126433 | -434.048123 | -434.040771 | -434.039827 | -434.080325 | 28.388 | OC1CC1C1=CNN=N1 | OC1CC1c1c[nH]nn1 | false | CC1CC1C1CCCC1 | c1[nH]nnc1C1CC1 | 125.131 | 29.7475 | -0.3471 | 3 | 2 |
83,778 | 2.64134 | 1.78413 | 1.59665 | 1.6694 | 79.91 | -0.2496 | 0.0618 | 0.3115 | 962.0804 | 0.186181 | -387.070982 | -387.063769 | -387.062825 | -387.10209 | 30.457 | OC1C2CCC3CC2C13 | OC1C2CCC3CC2C31 | false | CC1C2CCC3CC2C31 | C1CC2CC3C1CC23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
16,179 | 4.33165 | 1.62253 | 1.40968 | 2.1408 | 67.12 | -0.2272 | 0.0885 | 0.3157 | 932.5023 | 0.153931 | -384.911696 | -384.904092 | -384.903148 | -384.943476 | 28.793 | COC12CC1OCC2 | COC12CCOC1C2 | false | CCC12CCCC1C2 | C1CC2CC2O1 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
94,011 | 3.295 | 1.00071 | 0.91613 | 3.0637 | 85.92 | -0.2366 | -0.0269 | 0.2097 | 1,368.5381 | 0.182822 | -387.122744 | -387.113734 | -387.11279 | -387.156989 | 33.888 | CC1CCC(C=O)C=C1 | CC1C=CC(C=O)CC1 | false | CCC1CCC(C)CC1 | C1=CCCCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
100,437 | 5.75731 | 0.48012 | 0.45301 | 1.4656 | 100.95 | -0.2269 | -0.0003 | 0.2266 | 2,406.7682 | 0.156109 | -385.850539 | -385.839308 | -385.838364 | -385.888762 | 38.054 | CC#CC#CC(C)CO | CC#CC#CC(C)CO | true | CCCCCC(C)CC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
69,283 | 3.82045 | 1.11519 | 0.98446 | 0.9015 | 91.32 | -0.2184 | -0.0167 | 0.2017 | 1,256.7996 | 0.158639 | -348.73261 | -348.724153 | -348.723209 | -348.765186 | 33.48 | CC12CC1C(=CC2)C#C | C#CC1=CCC2(C)CC12 | false | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
69,743 | 3.48275 | 1.60762 | 1.39589 | 1.7227 | 66.87 | -0.2465 | 0.0177 | 0.2642 | 927.1019 | 0.12581 | -437.857362 | -437.850492 | -437.849548 | -437.888378 | 27.583 | OC12CC1C1N=COC21 | OC12CC1C1N=COC12 | false | CC12CC1C1CCCC12 | C1=NC2C3CC3C2O1 | 125.127 | 30.2098 | -0.4533 | 3 | 1 |
102,806 | 2.13408 | 1.02157 | 0.77083 | 3.2883 | 82.68 | -0.2457 | -0.0165 | 0.2292 | 1,545.7912 | 0.20222 | -425.440942 | -425.42967 | -425.428726 | -425.478271 | 40.211 | CCC(CC=O)C(C)O | CCC(CC=O)C(C)O | true | CCCC(CC)C(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
29,716 | 2.34159 | 1.61349 | 0.97264 | 2.2542 | 79.66 | -0.1863 | 0.0573 | 0.2436 | 1,220.1831 | 0.158636 | -419.267425 | -419.257541 | -419.256597 | -419.302143 | 35.229 | CN1C(O)=NC(C)=C1C | Cc1nc(O)n(C)c1C | false | CC1CC(C)C(C)C1C | c1c[nH]cn1 | 126.159 | 34.3468 | 0.74254 | 3 | 1 |
48,780 | 3.49018 | 1.38053 | 1.21273 | 2.4443 | 76.47 | -0.2466 | -0.0339 | 0.2127 | 1,057.126 | 0.149329 | -401.932545 | -401.92524 | -401.924295 | -401.964114 | 29.211 | O=CC12NC1CC1CC21 | O=CC12NC1CC1CC12 | false | CCC12CC1CC1CC12 | C1C2CC2C2NC12 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
96,933 | 3.10586 | 1.22051 | 1.14896 | 2.4785 | 81.44 | -0.2354 | 0.0301 | 0.2655 | 1,194.6814 | 0.171013 | -403.154034 | -403.145108 | -403.144164 | -403.188039 | 33.039 | CN=C1CC2C(C)C2O1 | CN=C1CC2C(C)C2O1 | true | CCC1CC2C(C)C2C1 | N=C1CC2CC2O1 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
7,155 | 4.37696 | 0.79146 | 0.69977 | 1.814 | 80.99 | -0.2476 | 0.0414 | 0.2889 | 1,671.184 | 0.174022 | -348.986255 | -348.975627 | -348.974683 | -349.023531 | 36.176 | CCCC(O)C#CC | CC#CC(O)CCC | false | CCCC(C)CCC | 112.172 | 34.3648 | 1.1707 | 1 | 1 | |
113,370 | 2.23702 | 1.1352 | 0.91752 | 1.0542 | 89.7 | -0.2311 | 0.0752 | 0.3064 | 1,453.4573 | 0.226632 | -389.474718 | -389.463629 | -389.462685 | -389.510652 | 40.797 | CCC1(CC)CC1OC | CCC1(CC)CC1OC | true | CCC1CC1(CC)CC | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
65,809 | 2.81774 | 1.14727 | 1.01446 | 0.9644 | 83.49 | -0.2516 | 0.0355 | 0.287 | 1,283.8295 | 0.180003 | -387.03679 | -387.027113 | -387.026169 | -387.071618 | 36.69 | CC1(CCC1)OCC#C | C#CCOC1(C)CCC1 | false | CCCCC1(C)CCC1 | C1CCC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
76,201 | 2.11982 | 1.43197 | 1.19447 | 1.2309 | 86.6 | -0.2345 | 0.0696 | 0.3041 | 1,223.0644 | 0.20384 | -388.272571 | -388.262441 | -388.261497 | -388.30709 | 38.413 | CC1C(C)(O)C11CCC1 | CC1C(C)(O)C12CCC2 | false | CC1C(C)(C)C12CCC2 | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
50,919 | 1.78645 | 1.51056 | 0.91001 | 3.243 | 79.4 | -0.2529 | 0.0201 | 0.2729 | 1,291.3406 | 0.146043 | -401.922124 | -401.912627 | -401.911683 | -401.957174 | 34.343 | O=CNC(C#C)C1CC1 | C#CC(NC=O)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 123.155 | 34.5447 | 0.1442 | 1 | 1 |
15,232 | 3.06179 | 1.49056 | 1.30923 | 3.8099 | 69.36 | -0.2727 | 0.026 | 0.2987 | 1,014.8742 | 0.141225 | -363.865266 | -363.856546 | -363.855601 | -363.898767 | 31.16 | CCC1C(O)C1C#N | CCC1C(O)C1C#N | true | CCC1C(C)C1CC | C1CC1 | 111.144 | 28.8908 | 0.52688 | 2 | 1 |
116,984 | 3.99668 | 0.49995 | 0.46936 | 3.6982 | 75.51 | -0.269 | 0.0004 | 0.2694 | 2,250.3938 | 0.132897 | -458.943677 | -458.933159 | -458.932215 | -458.982992 | 34.361 | OCCC#CCOC=O | O=COCC#CCCO | false | CCCCCCCCC | 128.127 | 31.4948 | -0.4548 | 3 | 1 | |
15,045 | 2.30285 | 1.95679 | 1.12014 | 1.156 | 77.85 | -0.2362 | 0.0467 | 0.2829 | 1,088.1382 | 0.163402 | -327.859132 | -327.850159 | -327.849214 | -327.892649 | 33.09 | CCC(C#C)N1CC1 | C#CC(CC)N1CC1 | false | CCC(CC)C1CC1 | C1CN1 | 109.172 | 34.485 | 0.7138 | 1 | 0 |
50,284 | 3.24487 | 1.19749 | 1.0616 | 2.335 | 70.9 | -0.2518 | -0.0527 | 0.1991 | 1,135.4938 | 0.122413 | -437.848826 | -437.840479 | -437.839535 | -437.882537 | 29.698 | O=CC1CN2CC12C=O | O=CC1CN2CC12C=O | true | CCC1CC2CC12CC | C1CN2CC12 | 125.127 | 29.922 | -0.9316 | 3 | 0 |
113,959 | 3.72652 | 0.88845 | 0.834 | 3.2821 | 79.42 | -0.2288 | 0.0615 | 0.2903 | 1,457.3517 | 0.182824 | -420.33081 | -420.321369 | -420.320425 | -420.366195 | 34.647 | OCC1CN1CC1CN1 | OCC1CN1CC1CN1 | true | CCC1CC1CC1CC1 | C1NC1CN1CC1 | 128.175 | 34.2375 | -1.3653 | 3 | 2 |
115,786 | 2.8549 | 0.97941 | 0.78327 | 3.7205 | 71 | -0.2552 | 0.0125 | 0.2677 | 1,434.9202 | 0.146542 | -476.184418 | -476.175102 | -476.174157 | -476.22042 | 32.467 | OCC1OCC1OC=N | N=COC1COC1CO | false | CCCC1CCC1CC | C1COC1 | 131.131 | 30.4825 | -0.63023 | 4 | 2 |
117,750 | 2.07711 | 1.22587 | 1.04639 | 2.3675 | 66.81 | -0.2541 | -0.0571 | 0.197 | 1,246.7613 | 0.130728 | -496.093834 | -496.083525 | -496.082581 | -496.130179 | 34.836 | COCC(O)(C=O)C=O | COCC(O)(C=O)C=O | true | CCCC(C)(CC)CC | 132.115 | 28.9538 | -1.2383 | 4 | 1 | |
87,728 | 2.89399 | 1.30246 | 1.0577 | 1.206 | 86.98 | -0.2068 | 0.0171 | 0.2239 | 1,236.8079 | 0.181339 | -387.090642 | -387.081574 | -387.08063 | -387.12444 | 34.83 | CC1CC11OC(C)C=C1 | CC1C=CC2(CC2C)O1 | false | CC1CCC2(C1)CC2C | C1=CC2(CC2)OC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
8,681 | 2.69506 | 1.62791 | 1.30289 | 3.5812 | 67.8 | -0.2585 | 0.0286 | 0.2871 | 1,020.0981 | 0.152715 | -381.128118 | -381.118624 | -381.11768 | -381.161866 | 34.227 | CCC(N)(CO)C#N | CCC(N)(C#N)CO | false | CCC(C)(CC)CC | 114.148 | 29.9082 | -0.39022 | 3 | 2 | |
108,886 | 3.27413 | 1.07031 | 0.85982 | 6.1562 | 75.56 | -0.2308 | 0.0271 | 0.2579 | 1,327.7062 | 0.138158 | -414.215175 | -414.20631 | -414.205366 | -414.249456 | 31.538 | CNC1=NC(CN1)C#N | CNC1=NC(C#N)CN1 | false | CCC1CCC(CC)C1 | C1=NCCN1 | 124.147 | 33.8984 | -0.94282 | 4 | 2 |
38,613 | 2.5755 | 2.22743 | 1.62757 | 1.5814 | 80.74 | -0.2234 | 0.0826 | 0.306 | 905.9022 | 0.175025 | -365.974638 | -365.968125 | -365.967181 | -366.005011 | 28.265 | C1C2CN3C4CCC12C34 | C1CC23CC2CN2C1C23 | false | C1CC23CC2CC2C1C23 | C1CC23CC2CN2C1C23 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
75,298 | 2.27471 | 1.89258 | 1.15621 | 2.3037 | 78.29 | -0.2273 | -0.0257 | 0.2017 | 1,069.9044 | 0.14774 | -401.955557 | -401.947598 | -401.946654 | -401.988197 | 30.292 | CC1=CCN2CC(=O)C12 | CC1=CCN2CC(=O)C12 | true | CC1CCC2CC(C)C12 | O=C1CN2CC=CC12 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
63,877 | 2.51479 | 1.44032 | 1.21868 | 4.1632 | 76.87 | -0.2361 | -0.0191 | 0.2171 | 1,106.6064 | 0.157004 | -423.0127 | -423.003689 | -423.002745 | -423.045934 | 34.393 | CC1(O)CC2CC12C=O | CC1(O)CC2CC21C=O | false | CCC12CC1CC2(C)C | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
7,666 | 4.06673 | 1.74157 | 1.4304 | 1.8896 | 68 | -0.2522 | 0.0762 | 0.3285 | 921.5318 | 0.152331 | -384.875977 | -384.868254 | -384.86731 | -384.907361 | 30.507 | CC1C2OC1C2(C)O | CC1C2OC1C2(C)O | true | CC1C2CC1C2(C)C | C1C2CC1O2 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
119,390 | 3.93476 | 0.95587 | 0.91301 | 0.1801 | 90.41 | -0.2208 | 0.0179 | 0.2387 | 1,426.1032 | 0.206618 | -351.130936 | -351.122238 | -351.121294 | -351.164488 | 34.514 | CCCC12CC(C1)C=C2 | CCCC12C=CC(C1)C2 | false | CCCC12CCC(C1)C2 | C1=CC2CC1C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
118,023 | 3.69399 | 0.81312 | 0.69509 | 1.7205 | 75.14 | -0.2617 | 0.0288 | 0.2905 | 1,609.5922 | 0.15511 | -460.102358 | -460.091524 | -460.09058 | -460.138686 | 38.223 | COCC(O)C(O)C#C | C#CC(O)C(O)COC | false | CCCC(C)C(C)CC | 130.143 | 32.7226 | -1.0122 | 3 | 2 | |
97,856 | 5.13474 | 0.66811 | 0.64 | 2.0893 | 79.86 | -0.246 | 0.005 | 0.251 | 1,743.6545 | 0.135005 | -421.781791 | -421.772652 | -421.771707 | -421.817862 | 31.81 | OCC#CC1OCC=C1 | OCC#CC1C=CCO1 | false | CCCCC1CCCC1 | C1=CCOC1 | 124.139 | 33.7418 | -0.0629 | 2 | 1 |
103,454 | 2.79746 | 1.3694 | 1.2012 | 2.0942 | 76.57 | -0.2129 | 0.0205 | 0.2334 | 1,106.5941 | 0.159412 | -423.011662 | -423.003268 | -423.002323 | -423.044326 | 32.999 | OCC1(O)C2CC=CC12 | OCC1(O)C2C=CCC21 | false | CCC1(C)C2CCCC21 | C1=CC2CC2C1 | 126.155 | 32.7726 | -0.0843 | 2 | 2 |
69,207 | 2.67814 | 1.66181 | 1.1989 | 2.8836 | 71.28 | -0.2749 | -0.0228 | 0.252 | 1,032.3511 | 0.124812 | -437.937223 | -437.929476 | -437.928532 | -437.969383 | 29.502 | CC12CC1C(=N)OC2=O | CC12CC1C(=N)OC2=O | true | CC1CC(C)C2(C)CC12 | N=C1OC(=O)C2CC12 | 125.127 | 30.0327 | 0.54667 | 3 | 1 |
4,440 | 3.59257 | 1.81018 | 1.21723 | 3.7422 | 60.74 | -0.1856 | 0.0445 | 0.2301 | 928.9915 | 0.107062 | -415.918064 | -415.910047 | -415.909103 | -415.950091 | 29.034 | CC1=C(O)NC(=O)N1 | Cc1[nH]c(=O)[nH]c1O | false | CC1CC(C)C(C)C1 | O=c1[nH]cc[nH]1 | 114.104 | 27.8152 | -0.28298 | 2 | 3 |
82,613 | 2.37209 | 1.79994 | 1.42595 | 2.4405 | 78.33 | -0.2002 | 0.0655 | 0.2657 | 1,008.9033 | 0.171739 | -403.083772 | -403.075534 | -403.07459 | -403.116338 | 32.355 | CN1C2CC3C(O)C3C12 | CN1C2CC3C(O)C3C21 | false | CC1C2CC3C(C)C3C12 | C1C2CC2C2NC12 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
107,488 | 2.2124 | 1.73393 | 1.28576 | 1.0926 | 79.14 | -0.2298 | 0.0786 | 0.3085 | 1,080.3121 | 0.17071 | -403.07411 | -403.065514 | -403.06457 | -403.107098 | 33.068 | COC12CC1CC21CN1 | COC12CC1CC21CN1 | true | CCC12CC1CC21CC1 | C1C2CC3(CN3)C12 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
62,772 | 3.81616 | 1.2597 | 1.22073 | 4.4984 | 60.75 | -0.2697 | 0.0329 | 0.3027 | 1,031.9211 | 0.111406 | -494.921143 | -494.913317 | -494.912373 | -494.953427 | 29.438 | CC1(O)C2OC(=O)OC12 | CC1(O)C2OC(=O)OC21 | false | CC1CC2C(C1)C2(C)C | O=C1OC2CC2O1 | 130.099 | 25.7658 | -0.345 | 4 | 1 |
1,706 | 4.48113 | 2.21534 | 1.90956 | 2.2355 | 54.18 | -0.2692 | 0.0157 | 0.2849 | 688.6646 | 0.102327 | -340.611734 | -340.60485 | -340.603906 | -340.642831 | 24.183 | NC1(COC1)C#N | N#CC1(N)COC1 | false | CCC1(C)CCC1 | C1COC1 | 98.105 | 23.3504 | -0.76232 | 3 | 1 |
16,617 | 3.51733 | 2.28737 | 1.54096 | 0.6853 | 64.09 | -0.2286 | -0.0551 | 0.1734 | 795.159 | 0.108919 | -378.744876 | -378.73824 | -378.737296 | -378.775344 | 25.936 | NC1=NC2CC2C1=O | NC1=NC2CC2C1=O | true | CC1CC2CC2C1C | O=C1C=NC2CC12 | 110.116 | 28.5244 | -0.6852 | 3 | 1 |
89,746 | 2.44486 | 1.55776 | 1.14254 | 2.6443 | 79.5 | -0.239 | 0.0647 | 0.3038 | 1,140.2833 | 0.170354 | -403.090992 | -403.082366 | -403.081422 | -403.124147 | 33.265 | CC1CC2(CO2)C11CN1 | CC1CC2(CO2)C12CN2 | false | CC1CC2(CC2)C12CC2 | C1CC2(CO2)C12CN2 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
123,011 | 5.14412 | 0.4971 | 0.47973 | 1.0059 | 83.77 | -0.2576 | 0.0796 | 0.3372 | 2,317.4286 | 0.203382 | -425.408529 | -425.397502 | -425.396558 | -425.44623 | 38.639 | CC1OC1CCCCO | CC1OC1CCCCO | true | CCCCCC1CC1C | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
58,433 | 2.77244 | 1.29538 | 1.20247 | 1.6947 | 77.88 | -0.236 | 0.0728 | 0.3088 | 1,155.6787 | 0.180677 | -424.149055 | -424.139856 | -424.138912 | -424.182941 | 35.734 | CC(O)C1(C)C2CC1O2 | CC(O)C1(C)C2CC1O2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
24,779 | 4.058 | 1.42173 | 1.06717 | 7.7111 | 75.93 | -0.2275 | -0.0275 | 0.2 | 1,061.3961 | 0.115379 | -416.849075 | -416.842165 | -416.84122 | -416.880727 | 26.22 | O=C1C=CN2CCC2=N1 | O=c1ccn2c(n1)CC2 | false | CC1CCC2CCC2C1 | O=c1ccn2c(n1)CC2 | 122.127 | 32.201 | -0.2006 | 3 | 0 |
89,867 | 3.76562 | 0.99625 | 0.87641 | 2.2809 | 80.25 | -0.2182 | 0.0155 | 0.2337 | 1,351.4164 | 0.144908 | -401.858884 | -401.849938 | -401.848994 | -401.892728 | 33.313 | CN1CC2(C1)OC2C#C | C#CC1OC12CN(C)C2 | false | CCC1CC12CC(C)C2 | C1NCC12CO2 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
61,491 | 2.35479 | 0.87731 | 0.82187 | 2.8902 | 85.32 | -0.246 | -0.0197 | 0.2263 | 1,548.7538 | 0.1784 | -387.074245 | -387.063246 | -387.062302 | -387.111522 | 38.938 | CC(CC(C)C#C)C=O | C#CC(C)CC(C)C=O | false | CCC(C)CC(C)CC | 124.183 | 37.842 | 1.4808 | 1 | 0 | |
78,899 | 3.02942 | 2.03903 | 1.62711 | 1.7271 | 72.76 | -0.2224 | 0.0603 | 0.2827 | 876.8678 | 0.149825 | -401.887746 | -401.881318 | -401.880374 | -401.918225 | 27.039 | CC1C2OC3C4C(C23)N14 | CC1C2OC3C2C2C3N12 | false | CC1C2CC3C2C2C1C32 | C1C2OC3C2C2C3N12 | 123.155 | 31.028 | -0.1615 | 2 | 0 |
248 | 8.85115 | 2.58309 | 2.01992 | 6.1119 | 41.58 | -0.2548 | -0.0128 | 0.242 | 566.0758 | 0.073232 | -338.542975 | -338.536767 | -338.535823 | -338.573022 | 20.96 | NC(=O)NC=O | NC(=O)NC=O | true | CCCC(C)C | 88.066 | 18.7831 | -1.1889 | 2 | 2 | |
53,386 | 2.8744 | 0.9475 | 0.849 | 1.9153 | 88.33 | -0.2391 | 0.0289 | 0.268 | 1,501.6857 | 0.1795 | -387.055393 | -387.044791 | -387.043847 | -387.092495 | 37.428 | CC#CC1OCC1(C)C | CC#CC1OCC1(C)C | true | CCCC1CCC1(C)C | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
104,462 | 2.96631 | 1.16929 | 1.03746 | 2.1695 | 81.15 | -0.2515 | 0.0622 | 0.3137 | 1,272.3759 | 0.207014 | -425.450532 | -425.441273 | -425.440328 | -425.483852 | 36.741 | OCC1(O)CCCCC1 | OCC1(O)CCCCC1 | true | CCC1(C)CCCCC1 | C1CCCCC1 | 130.187 | 35.1206 | 0.6739 | 2 | 2 |
2,514 | 3.36729 | 2.05205 | 1.35559 | 2.3015 | 63.86 | -0.2523 | -0.0319 | 0.2203 | 878.6883 | 0.121871 | -308.496245 | -308.487945 | -308.487001 | -308.529245 | 28.658 | CCC(C=O)C#C | C#CC(C=O)CC | false | CCC(CC)CC | 96.129 | 28.678 | 0.8447 | 1 | 0 | |
124,346 | 2.90325 | 1.62188 | 1.04727 | 4.411 | 66.74 | -0.2424 | -0.0308 | 0.2116 | 1,060.8788 | 0.100448 | -470.03553 | -470.027598 | -470.026653 | -470.068559 | 28.469 | CC(=O)N1N=COC1=N | CC(=O)n1ncoc1=N | false | CC(C)C1CCCC1C | N=c1[nH]nco1 | 127.103 | 26.6482 | -0.38433 | 5 | 1 |
58,400 | 2.14435 | 1.19017 | 0.79717 | 3.025 | 77 | -0.2673 | 0.0149 | 0.2821 | 1,410.8182 | 0.143439 | -439.038126 | -439.027581 | -439.026636 | -439.074438 | 37.008 | CC(O)C(OC=N)C#C | C#CC(OC=N)C(C)O | false | CCCC(CC)C(C)C | 127.143 | 34.1705 | -0.00733 | 3 | 2 | |
101,228 | 2.85159 | 0.99923 | 0.87956 | 1.8271 | 79.1 | -0.2344 | 0.0677 | 0.302 | 1,412.8643 | 0.193338 | -441.450934 | -441.441079 | -441.440135 | -441.485798 | 36.907 | CC(CO)N1CC(O)C1 | CC(CO)N1CC(O)C1 | true | CCC(C)C1CC(C)C1 | C1CNC1 | 131.175 | 34.1276 | -0.9563 | 3 | 2 |
53,067 | 6.31054 | 0.82528 | 0.77868 | 1.1833 | 83.45 | -0.2337 | -0.0238 | 0.2099 | 1,485.9083 | 0.123914 | -400.7216 | -400.7133 | -400.712356 | -400.756776 | 29.778 | CC#CC1=NC2CC2O1 | CC#CC1=NC2CC2O1 | true | CCCC1CC2CC2C1 | C1=NC2CC2O1 | 121.139 | 34.163 | 0.5793 | 2 | 0 |
130,931 | 6.62786 | 0.8189 | 0.73961 | 1.8278 | 64.44 | -0.2335 | -0.0364 | 0.1971 | 1,409.1757 | 0.101116 | -470.055158 | -470.046908 | -470.045964 | -470.089385 | 28.806 | O=CCC1=NNC(=O)N1 | O=CCc1n[nH]c(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cn[nH]1 | 127.103 | 28.9764 | -1.1606 | 3 | 2 |
48,982 | 3.49398 | 1.50428 | 1.36298 | 1.3673 | 64.81 | -0.2581 | -0.0447 | 0.2135 | 942.4948 | 0.112555 | -457.751062 | -457.744077 | -457.743132 | -457.782681 | 26.932 | O=CC12COC(O1)C=C2 | O=CC12C=CC(OC1)O2 | false | CCC12CCC(CC1)C2 | C1=CC2OCC1O2 | 126.111 | 28.76 | -0.1332 | 3 | 0 |
99,586 | 2.2492 | 1.17416 | 0.81512 | 4.679 | 77.28 | -0.2595 | -0.0379 | 0.2216 | 1,404.1969 | 0.156675 | -419.216522 | -419.205908 | -419.204964 | -419.253079 | 36.392 | CNC(C#N)C(C)C=O | CNC(C#N)C(C)C=O | true | CCC(C)C(CC)CC | 126.159 | 33.6887 | -0.06702 | 3 | 1 | |
82,970 | 3.03376 | 1.85432 | 1.55779 | 1.8108 | 73.25 | -0.2293 | -0.0179 | 0.2114 | 890.9609 | 0.1375 | -421.759028 | -421.752391 | -421.751447 | -421.789776 | 27.475 | OC1C2OC3CC=C1C23 | OC1C2=CCC3OC1C23 | false | CC1C2CCC3CC1C32 | C1=C2CC3OC(C1)C23 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
30,114 | 3.69469 | 1.11253 | 1.07801 | 2.184 | 83.38 | -0.2004 | 0.0344 | 0.2348 | 1,207.8114 | 0.161003 | -382.072417 | -382.064104 | -382.06316 | -382.106267 | 31.675 | CN1CC1C1=CC=CN1 | CN1CC1c1ccc[nH]1 | false | CC1CC1C1CCCC1 | c1c[nH]c(C2CN2)c1 | 122.171 | 36.1637 | 1.0012 | 1 | 1 |
77,503 | 1.808 | 1.76224 | 1.25459 | 1.7383 | 86.68 | -0.2263 | 0.0882 | 0.3145 | 1,193.3956 | 0.202482 | -388.252636 | -388.242366 | -388.241422 | -388.286798 | 39.052 | CC1C2(C)OC1(C)C2C | CC1C2(C)OC1(C)C2C | true | CC1C2(C)CC1(C)C2C | C1C2CC1O2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
66,186 | 3.40209 | 1.20291 | 1.17421 | 0.3541 | 71.58 | -0.2527 | 0.0154 | 0.2681 | 1,118.7709 | 0.147744 | -439.074181 | -439.06587 | -439.064926 | -439.107842 | 30.717 | CC1(COC=N1)C1CO1 | CC1(C2CO2)COC=N1 | false | CC1(C2CC2)CCCC1 | C1=NC(C2CO2)CO1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
83,870 | 1.94724 | 1.87624 | 1.27773 | 1.5754 | 81.83 | -0.2112 | 0.0772 | 0.2883 | 1,112.0867 | 0.195372 | -404.318994 | -404.310269 | -404.309325 | -404.35183 | 34.272 | CC1C2COCC(C)N12 | CC1COCC2C(C)N12 | false | CC1CCCC2C(C)C12 | C1CN2CC2CO1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
3,436 | 5.11402 | 2.87284 | 2.06683 | 1.9443 | 54.73 | -0.2316 | 0.015 | 0.2466 | 617.9992 | 0.103861 | -340.625597 | -340.619915 | -340.618971 | -340.654742 | 22.127 | NC1=NCC2OC12 | NC1=NCC2OC12 | true | CC1CCC2CC12 | C1=NCC2OC12 | 98.105 | 25.1504 | -0.8754 | 3 | 1 |
70,318 | 2.9378 | 1.52753 | 1.26426 | 0.908 | 81.59 | -0.2208 | 0.078 | 0.2987 | 1,083.8425 | 0.184844 | -383.226337 | -383.218333 | -383.217389 | -383.258298 | 32.384 | CC12CN3CC3CC1N2 | CC12CN3CC3CC1N2 | true | CC12CC3CC3CC1C2 | C1C2NC2CN2CC12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
4,048 | 4.13543 | 1.39092 | 1.06117 | 1.8225 | 78.45 | -0.2109 | -0.0193 | 0.1916 | 1,098.4078 | 0.141862 | -363.852887 | -363.84474 | -363.843796 | -363.885767 | 29.887 | CC1=CC(CC1)=NO | CC1=CC(=NO)CC1 | false | CCC1CCC(C)C1 | N=C1C=CCC1 | 111.144 | 32.2125 | 1.5567 | 2 | 1 |
128,437 | 4.69706 | 1.16394 | 0.93832 | 1.5185 | 66.32 | -0.2878 | -0.0621 | 0.2257 | 1,175.7378 | 0.102085 | -466.165171 | -466.157394 | -466.15645 | -466.198372 | 26.969 | COC(=N)N1N=CN=N1 | COC(=N)n1ncnn1 | false | CCC(C)C1CCCC1 | c1nn[nH]n1 | 127.107 | 27.9507 | -0.89763 | 6 | 1 |
69,636 | 3.83516 | 1.15157 | 1.12477 | 4.1263 | 74.47 | -0.2383 | -0.0428 | 0.1955 | 1,145.2511 | 0.13326 | -421.757455 | -421.749251 | -421.748307 | -421.790159 | 31.103 | CC12CC1C1(OC21)C=O | CC12CC1C1(C=O)OC21 | false | CCC12CC1C1(C)CC12 | C1C2C1C1OC21 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
27,604 | 3.54775 | 1.20722 | 0.90073 | 3.0858 | 82.41 | -0.2341 | -0.0442 | 0.19 | 1,198.6261 | 0.101698 | -399.57562 | -399.568123 | -399.567179 | -399.607474 | 28.966 | OC1=CC(=CN=C1)C#C | C#Cc1cncc(O)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 119.123 | 33.8368 | 0.7685 | 2 | 1 |
25,825 | 4.21445 | 1.1265 | 0.88965 | 5.2964 | 68.77 | -0.221 | -0.0238 | 0.1972 | 1,209.9513 | 0.10233 | -470.077586 | -470.069392 | -470.068447 | -470.110466 | 30.172 | NC(=O)C1=CN=C(N)O1 | NC(=O)c1cnc(N)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 127.103 | 29.4333 | -0.6443 | 4 | 2 |
3,729 | 7.25191 | 1.97193 | 1.70332 | 2.8572 | 51.43 | -0.3167 | -0.0687 | 0.248 | 717.4002 | 0.089852 | -356.649302 | -356.643036 | -356.642092 | -356.680079 | 21.552 | CCC1=NON=N1 | CCc1nnon1 | false | CCC1CCCC1 | c1nnon1 | 99.093 | 21.471 | 0.027 | 4 | 0 |
42,897 | 2.70504 | 1.57223 | 1.23411 | 3.5794 | 76.63 | -0.2331 | -0.0184 | 0.2147 | 1,056.5465 | 0.148173 | -401.903132 | -401.895368 | -401.894424 | -401.935614 | 29.9 | O=C1C2NC2C11CCC1 | O=C1C2NC2C12CCC2 | false | CC1C2CC2C12CCC2 | O=C1C2NC2C12CCC2 | 123.155 | 32.0027 | 0.0798 | 2 | 1 |
17,035 | 6.08841 | 1.31061 | 1.30071 | 4.09 | 70.93 | -0.2349 | 0.0149 | 0.2498 | 990.2471 | 0.142242 | -363.812226 | -363.804919 | -363.803975 | -363.843744 | 27.579 | CC1C2CC1N2C=O | CC1C2CC1N2C=O | true | CCC1C2CC1C2C | C1C2CC1N2 | 111.144 | 29.26 | 0.2354 | 1 | 0 |
36,988 | 5.84377 | 0.66926 | 0.63071 | 2.4624 | 84.15 | -0.2435 | 0.0781 | 0.3216 | 1,822.1179 | 0.194595 | -404.298155 | -404.288909 | -404.287964 | -404.333591 | 33.939 | C(OC1CCC1)C1CN1 | C1CC(OCC2CN2)C1 | false | C1CC(CCC2CC2)C1 | C1CC(OCC2CN2)C1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
89,023 | 4.01003 | 0.69992 | 0.62828 | 1.8853 | 84.07 | -0.2227 | -0.0083 | 0.2143 | 1,834.0222 | 0.19101 | -404.343258 | -404.332531 | -404.331586 | -404.380807 | 37.688 | CC1CN1CCC(C)=O | CC(=O)CCN1CC1C | false | CC(C)CCC1CC1C | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
71,465 | 4.1146 | 1.20695 | 1.09257 | 4.7802 | 82.01 | -0.2661 | 0.0242 | 0.2903 | 1,140.1645 | 0.148374 | -364.789572 | -364.781849 | -364.780904 | -364.821462 | 30.583 | CC12CC3C1C3(C2)C#N | CC12CC3C1C3(C#N)C2 | false | CCC12CC3(C)CC1C32 | C1C2CC3C1C23 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
110,788 | 2.62079 | 1.37945 | 1.17083 | 2.6527 | 72.17 | -0.2545 | 0.0194 | 0.2739 | 1,110.8619 | 0.148846 | -439.080493 | -439.072337 | -439.071393 | -439.114086 | 30.825 | OCC1C2CC(=N)OC12 | N=C1CC2C(CO)C2O1 | false | CCC1C2CC(C)CC12 | N=C1CC2CC2O1 | 127.143 | 31.2825 | -0.00913 | 3 | 2 |
115,775 | 2.10744 | 1.34995 | 0.91171 | 4.0842 | 78.49 | -0.249 | 0.0326 | 0.2815 | 1,327.784 | 0.16967 | -440.255846 | -440.246265 | -440.245321 | -440.291034 | 34.13 | COC1CCC1OC=N | COC1CCC1OC=N | true | CCCC1CCC1CC | C1CCC1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
94,190 | 2.69191 | 1.24533 | 1.11519 | 2.2031 | 78.49 | -0.2397 | 0.0651 | 0.3048 | 1,213.0078 | 0.180861 | -424.190978 | -424.181421 | -424.180477 | -424.225521 | 35.83 | CC1(OCC1O)C1CC1 | CC1(C2CC2)OCC1O | false | CC1CCC1(C)C1CC1 | C1CC(C2CC2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
64,065 | 2.52205 | 1.53437 | 1.213 | 4.4069 | 74.18 | -0.2534 | -0.0674 | 0.186 | 1,087.6322 | 0.146764 | -439.122205 | -439.113301 | -439.112357 | -439.155693 | 33.034 | CC1(C)COC(=N)C1=O | CC1(C)COC(=N)C1=O | true | CC1CCC(C)(C)C1C | N=C1OCCC1=O | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
60,773 | 3.50212 | 0.94609 | 0.84946 | 2.4079 | 65.06 | -0.2624 | -0.0553 | 0.2071 | 1,324.6162 | 0.111593 | -491.119221 | -491.110431 | -491.109487 | -491.153683 | 30.948 | OC(C=O)C(=N)NC=O | N=C(NC=O)C(O)C=O | false | CCCC(C)C(C)CC | 130.103 | 28.9972 | -1.73053 | 4 | 3 | |
28,125 | 5.27385 | 1.27972 | 1.03318 | 2.9758 | 75.96 | -0.167 | 0.0319 | 0.199 | 1,083.5023 | 0.116794 | -413.031396 | -413.02404 | -413.023096 | -413.062845 | 28.68 | NC1=CC2=C(N1)N=CN2 | Nc1cc2[nH]cnc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2[nH]ccc2[nH]1 | 122.131 | 34.8568 | 0.4732 | 2 | 3 |
26,481 | 3.59901 | 1.30222 | 1.06723 | 2.5815 | 78.5 | -0.2101 | 0.0343 | 0.2444 | 1,146.7358 | 0.150086 | -398.150763 | -398.142794 | -398.14185 | -398.183389 | 30.658 | CC1(CN1)C1=NC=CN1 | CC1(c2ncc[nH]2)CN1 | false | CC1(C2CCCC2)CC1 | c1c[nH]c(C2CN2)n1 | 123.159 | 33.9424 | 0.2281 | 2 | 2 |
10,369 | 2.45029 | 2.19454 | 1.40502 | 3.1594 | 67.85 | -0.2503 | 0.0053 | 0.2556 | 889.1891 | 0.106958 | -341.527804 | -341.52014 | -341.519196 | -341.559818 | 27.909 | C#CC1(CNC1)C#N | C#CC1(C#N)CNC1 | false | CCC1(CC)CCC1 | C1CNC1 | 106.128 | 29.7487 | -0.26722 | 2 | 1 |
106,537 | 2.13344 | 1.59867 | 1.12309 | 1.9469 | 80.16 | -0.2398 | 0.0064 | 0.2462 | 1,176.1611 | 0.17022 | -403.107555 | -403.098439 | -403.097494 | -403.141388 | 34.119 | CCC12NC(C1C)C2=O | CCC12NC(C1=O)C2C | false | CCC12CC(C1C)C2C | O=C1C2CC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
7,373 | 2.94372 | 1.60267 | 1.14388 | 5.1641 | 69.29 | -0.2411 | 0.016 | 0.2571 | 1,082.8779 | 0.164153 | -402.227647 | -402.218123 | -402.217179 | -402.262565 | 33.385 | CN(CCO)C(C)=O | CC(=O)N(C)CCO | false | CCCC(C)C(C)C | 117.148 | 30.3968 | -0.543 | 2 | 1 |
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