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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
21,902 | 7.83967 | 1.30538 | 1.11905 | 1.7108 | 63.86 | -0.2498 | -0.0461 | 0.2036 | 958.1457 | 0.071756 | -397.361725 | -397.355146 | -397.354202 | -397.392402 | 24.606 | OC1=NOC(=C1)C#C | C#Cc1cc(O)no1 | false | CCC1CCC(C)C1 | c1cnoc1 | 109.084 | 26.1028 | 0.3615 | 3 | 1 |
84,901 | 2.7821 | 1.3535 | 1.02495 | 2.2476 | 82.77 | -0.2514 | 0.0081 | 0.2594 | 1,187.1329 | 0.159298 | -385.868712 | -385.85994 | -385.858996 | -385.901896 | 33.893 | OC1C=CCCC1C#C | C#CC1CCC=CC1O | false | CCC1CCCCC1C | C1=CCCCC1 | 122.167 | 36.7038 | 0.9467 | 1 | 1 |
17,267 | 3.17145 | 2.16111 | 1.82102 | 1.6892 | 69.18 | -0.2458 | 0.0701 | 0.3159 | 808.2209 | 0.14226 | -363.76398 | -363.756974 | -363.756029 | -363.794663 | 28.127 | OC12CN(C1)C21CC1 | OC12CN(C1)C21CC1 | true | CC12CC(C1)C21CC1 | C1C2CN1C21CC1 | 111.144 | 28.4878 | -0.4207 | 2 | 1 |
77,720 | 2.57995 | 1.59658 | 1.4495 | 1.497 | 81.53 | -0.2285 | 0.0803 | 0.3088 | 1,044.6732 | 0.184546 | -387.057158 | -387.049299 | -387.048355 | -387.088943 | 31.749 | CC1C23CCC12COC3 | CC1C23CCC12COC3 | true | CC1C23CCCC12CC3 | C1CC23COCC12C3 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
128,345 | 4.78662 | 0.94931 | 0.8003 | 3.3412 | 80.89 | -0.2213 | -0.037 | 0.1843 | 1,373.1246 | 0.112014 | -416.764823 | -416.756333 | -416.755388 | -416.798289 | 30.861 | CNC1=NOC(=C1)C#C | C#Cc1cc(NC)no1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 122.127 | 33.9847 | 0.6976 | 3 | 1 |
96,696 | 2.74218 | 1.06773 | 0.79895 | 4.3862 | 78.38 | -0.2397 | -0.0334 | 0.2063 | 1,398.6352 | 0.122032 | -434.065737 | -434.055714 | -434.05477 | -434.101466 | 35.361 | CN=C(NC(N)=O)C#C | C#CC(=NC)NC(N)=O | false | CCC(CC)CC(C)C | 125.131 | 34.9111 | -0.6838 | 2 | 2 | |
16,826 | 3.67066 | 2.10022 | 1.53675 | 4.3079 | 57.31 | -0.2652 | -0.0144 | 0.2508 | 808.6984 | 0.107324 | -419.697521 | -419.690865 | -419.689921 | -419.728355 | 24.91 | CC1OC(=O)C2OC12 | CC1OC(=O)C2OC12 | true | CC1CC(C)C2CC12 | O=C1OCC2OC12 | 114.1 | 24.215 | -0.3009 | 3 | 0 |
101,742 | 3.04158 | 0.89837 | 0.73088 | 2.3297 | 82.65 | -0.2448 | 0.0678 | 0.3127 | 1,611.3736 | 0.203588 | -425.403437 | -425.393027 | -425.392082 | -425.439952 | 37.269 | CCC(C)OC1COC1 | CCC(C)OC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
23,096 | 2.35303 | 1.62491 | 0.97263 | 4.5695 | 79.39 | -0.2392 | -0.0631 | 0.176 | 1,142.8162 | 0.112958 | -416.799583 | -416.791343 | -416.790399 | -416.833239 | 29.85 | ON=C1CCC=C1C#N | N#CC1=CCCC1=NO | false | CCC1CCCC1CC | N=C1C=CCC1 | 122.127 | 32.1515 | 1.06038 | 3 | 1 |
23,780 | 3.37127 | 2.37874 | 1.39467 | 3.5703 | 56.95 | -0.245 | -0.0413 | 0.2037 | 776.9825 | 0.073317 | -438.697132 | -438.691135 | -438.690191 | -438.727484 | 22.241 | FC1=COC=NC1=N | N=c1ncocc1F | false | CC1CCCCC1C | N=c1ccocn1 | 114.079 | 22.3157 | 0.29317 | 3 | 1 |
11,409 | 3.47159 | 1.55593 | 1.21849 | 3.1998 | 72.61 | -0.2526 | 0.0326 | 0.2852 | 1,048.1497 | 0.16665 | -365.099369 | -365.091311 | -365.090367 | -365.132125 | 30.012 | CCC1CCC(=N)O1 | CCC1CCC(=N)O1 | true | CCC1CCC(C)C1 | N=C1CCCO1 | 113.16 | 32.1247 | 1.55267 | 2 | 1 |
56,327 | 2.70764 | 0.90173 | 0.72747 | 3.6193 | 71.2 | -0.2649 | 0.0068 | 0.2718 | 1,544.2015 | 0.144897 | -476.253347 | -476.243057 | -476.242112 | -476.291414 | 34.151 | CC(=O)OCCOC=N | CC(=O)OCCOC=N | true | CCCCCCC(C)C | 131.131 | 31.3687 | 0.17317 | 4 | 1 | |
105,459 | 2.65074 | 0.93722 | 0.77892 | 4.4149 | 79.49 | -0.2783 | 0.0371 | 0.3153 | 1,497.7529 | 0.169391 | -403.150661 | -403.140773 | -403.139829 | -403.186438 | 35.384 | CCC1(CCC#N)CO1 | CCC1(CCC#N)CO1 | true | CCCCC1(CC)CC1 | C1CO1 | 125.171 | 33.821 | 1.46918 | 2 | 0 |
124,098 | 3.74848 | 1.60839 | 1.1609 | 3.7762 | 62.81 | -0.235 | -0.002 | 0.233 | 969.0151 | 0.103837 | -473.808189 | -473.801833 | -473.800889 | -473.839089 | 24.474 | C1OCC2=C(ON=C2)O1 | c1noc2c1COCO2 | false | C1CCC2CCCC2C1 | c1noc2c1COCO2 | 127.099 | 26.787 | 0.5411 | 4 | 0 |
72,598 | 2.24879 | 1.59934 | 1.46172 | 3.0281 | 72.88 | -0.2198 | -0.0238 | 0.196 | 1,017.4471 | 0.145592 | -439.065382 | -439.056424 | -439.05548 | -439.098741 | 33.623 | CC12NCC1(O)CC2=O | CC12NCC1(O)CC2=O | true | CC1CC2(C)CCC12C | O=C1CC2CNC12 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
78,743 | 2.74138 | 1.6293 | 1.45247 | 1.5749 | 77.66 | -0.2334 | 0.0625 | 0.2958 | 1,012.3219 | 0.172473 | -403.125902 | -403.117951 | -403.117006 | -403.157803 | 31.905 | CC12CCC3C(O)C1N23 | CC12CCC3C(O)C1N32 | false | CC1C2CCC3(C)C1C23 | C1CC2C3CC1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
37,647 | 3.28305 | 2.43648 | 2.16097 | 0.3028 | 72.5 | -0.1954 | 0.0666 | 0.262 | 738.1513 | 0.140489 | -380.767895 | -380.762791 | -380.761846 | -380.796956 | 23.305 | C1C2C3C4C5C(C5N24)N13 | C1C2C3C4C5C(C5N24)N13 | true | C1C2C3C1C1C4C2C3C14 | C1C2C3C4C5C(C5N24)N13 | 120.155 | 30.975 | -0.8824 | 2 | 0 |
6,063 | 5.04672 | 1.03159 | 0.86594 | 7.5854 | 64.74 | -0.2455 | 0.0078 | 0.2533 | 1,267.4784 | 0.129228 | -417.111817 | -417.102873 | -417.101929 | -417.146017 | 31.4 | CC(=[NH2+])NCC([O-])=O | CC(=[NH2+])NCC(=O)[O-] | false | CC(C)CCC(C)C | 116.12 | 25.6161 | -3.4966 | 2 | 2 | |
33,785 | 3.48946 | 1.37431 | 1.18461 | 1.8273 | 81.04 | -0.2408 | 0.0272 | 0.268 | 1,090.814 | 0.160362 | -385.852324 | -385.844585 | -385.843641 | -385.884138 | 31.432 | C#CC12CC(CCC1)O2 | C#CC12CCCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C1)O2 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
55,560 | 5.2672 | 0.76248 | 0.67172 | 6.7218 | 72.56 | -0.2644 | -0.0325 | 0.2319 | 1,591.3164 | 0.122997 | -434.119758 | -434.110073 | -434.109129 | -434.157232 | 33.098 | CC(=N)NC(=O)CC#N | CC(=N)NC(=O)CC#N | true | CCCC(C)CC(C)C | 125.131 | 31.7734 | 0.01345 | 3 | 2 | |
123,853 | 3.56806 | 1.56297 | 1.12948 | 3.4493 | 66.03 | -0.2819 | -0.046 | 0.236 | 1,005.7425 | 0.115132 | -453.90985 | -453.903284 | -453.90234 | -453.940946 | 25.454 | C1CC2=NON=C2CO1 | C1Cc2nonc2CO1 | false | C1CCC2CCCC2C1 | C1Cc2nonc2CO1 | 126.115 | 27.658 | 0.1423 | 4 | 0 |
107,951 | 2.92087 | 1.6386 | 1.38169 | 1.1423 | 79.76 | -0.216 | 0.0097 | 0.2257 | 1,011.202 | 0.159879 | -385.827121 | -385.819584 | -385.81864 | -385.859168 | 30.06 | COC12CC3C1C=CC23 | COC12CC3C1C=CC32 | false | CCC12CC3C1CCC32 | C1=CC2C3CC2C13 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
104,707 | 2.73744 | 1.11179 | 0.98406 | 4.6447 | 72.18 | -0.2431 | -0.0208 | 0.2223 | 1,256.3937 | 0.157138 | -460.161307 | -460.151931 | -460.150987 | -460.195996 | 34.959 | OCC1(CO)CC(=O)C1 | O=C1CC(CO)(CO)C1 | false | CCC1(CC)CC(C)C1 | O=C1CCC1 | 130.143 | 30.8456 | -0.6797 | 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 |
1,666 | 4.81876 | 1.79181 | 1.50749 | 2.0557 | 57.51 | -0.2358 | 0.0132 | 0.2491 | 856.831 | 0.135627 | -362.941781 | -362.933249 | -362.932304 | -362.974805 | 29.208 | COC(=O)C(C)N | COC(=O)C(C)N | true | CCC(C)C(C)C | 103.121 | 25.6654 | -0.4934 | 3 | 1 | |
66,871 | 3.02432 | 1.91009 | 1.69508 | 1.5565 | 84.83 | -0.1897 | -0.0165 | 0.1731 | 900.1851 | 0.160597 | -348.658342 | -348.651576 | -348.650632 | -348.688902 | 28.912 | CC12C3C=C4CC1C4C23 | CC12C3C=C4CC1C4C32 | false | CC12C3CC4CC1C2C43 | C1=C2CC3C2C2C1C32 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
31,916 | 5.67631 | 0.88318 | 0.77438 | 4.041 | 74.73 | -0.2449 | -0.0463 | 0.1986 | 1,367.9258 | 0.101492 | -436.721557 | -436.713552 | -436.712608 | -436.754845 | 28.606 | OCC1=CC=C(O1)C#N | N#Cc1ccc(CO)o1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 123.111 | 29.3458 | 0.64358 | 3 | 1 |
94,814 | 2.38674 | 1.69213 | 1.28243 | 1.6166 | 70.25 | -0.2506 | 0.0684 | 0.319 | 1,045.4777 | 0.158834 | -460.144076 | -460.135568 | -460.134624 | -460.177038 | 32.661 | CC1OCC2(CO2)C1O | CC1OCC2(CO2)C1O | true | CC1CCC2(CC2)C1C | C1CC2(CO1)CO2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
106,194 | 3.30576 | 1.41167 | 1.36211 | 1.9026 | 80.69 | -0.2182 | 0.076 | 0.2942 | 1,062.2706 | 0.17261 | -365.963291 | -365.955806 | -365.954862 | -365.995321 | 30.115 | CCC12C3CC4C1N4C23 | CCC12C3CC4C1N4C32 | false | CCC12C3CC4C(C41)C32 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
40,274 | 3.10521 | 1.47359 | 1.13491 | 1.4041 | 75.05 | -0.239 | 0.0171 | 0.2561 | 1,086.9017 | 0.149435 | -439.070221 | -439.062626 | -439.061682 | -439.102457 | 29.557 | C1CC11COCOC=N1 | C1=NC2(CC2)COCO1 | false | C1CCCC2(CC1)CC2 | C1=NC2(CC2)COCO1 | 127.143 | 32.361 | 0.5516 | 3 | 0 |
121,302 | 4.14229 | 0.83774 | 0.72675 | 1.837 | 80.46 | -0.2455 | 0.0219 | 0.2674 | 1,562.9139 | 0.182856 | -424.228504 | -424.219284 | -424.21834 | -424.262994 | 34.268 | OCCC1CC=CCO1 | OCCC1CC=CCO1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
92,271 | 2.16127 | 1.6888 | 1.48409 | 1.5596 | 83.34 | -0.24 | 0.019 | 0.259 | 1,062.6558 | 0.18256 | -387.098965 | -387.090425 | -387.089481 | -387.131647 | 33.502 | CC1OC2CC=CC12C | CC1OC2CC=CC12C | true | CC1CC2CCCC12C | C1=CC2COC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
27,282 | 3.20524 | 1.60971 | 1.09839 | 4.4594 | 75.53 | -0.1926 | 0.0375 | 0.23 | 1,079.8802 | 0.138641 | -418.04074 | -418.033037 | -418.032093 | -418.073281 | 28.429 | CC1=C2OCCN2C=N1 | Cc1ncn2c1OCC2 | false | CC1CCC2CCCC12 | c1ncn2c1OCC2 | 124.143 | 32.459 | 0.58392 | 3 | 0 |
8,195 | 2.77512 | 2.30247 | 1.6499 | 2.0083 | 60.47 | -0.2196 | 0.0523 | 0.2719 | 823.2167 | 0.128249 | -420.818264 | -420.810382 | -420.809438 | -420.849703 | 30.347 | CC1(O)C2OCC12O | CC1(O)C2OCC21O | false | CC1(C)C2CCC21C | C1OC2CC12 | 116.116 | 25.3136 | -1.1191 | 3 | 2 |
87,187 | 3.62498 | 0.94028 | 0.848 | 6.4564 | 75.8 | -0.2409 | 0.0327 | 0.2736 | 1,408.8819 | 0.17022 | -440.31351 | -440.30395 | -440.303006 | -440.348099 | 35.681 | CC1CC1([NH3+])CC([O-])=O | CC1CC1([NH3+])CC(=O)[O-] | false | CC(C)CC1(C)CC1C | C1CC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
58,353 | 2.08634 | 1.17992 | 1.06775 | 2.8813 | 79.16 | -0.2016 | -0.0203 | 0.1813 | 1,318.1202 | 0.190183 | -441.467149 | -441.455906 | -441.454962 | -441.503667 | 40.003 | CC(O)C(C=O)N(C)C | CC(O)C(C=O)N(C)C | true | CCC(C(C)C)C(C)C | 131.175 | 35.2198 | -0.5037 | 3 | 1 | |
56,832 | 3.07463 | 1.14315 | 0.97765 | 3.8241 | 75.99 | -0.2521 | 0.0301 | 0.2822 | 1,236.3278 | 0.1473 | -401.88907 | -401.880752 | -401.879808 | -401.922685 | 31.105 | CC(C#N)C1C2CC1O2 | CC(C#N)C1C2CC1O2 | true | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
96,374 | 2.3804 | 1.74109 | 1.14851 | 0.3147 | 70.86 | -0.2522 | 0.0771 | 0.3293 | 1,084.3067 | 0.159735 | -460.141329 | -460.133275 | -460.132331 | -460.173694 | 31.307 | CC1OCOCC11CO1 | CC1OCOCC12CO2 | false | CC1CCCCC12CC2 | C1OCC2(CO1)CO2 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
114,687 | 2.85651 | 1.24354 | 1.05928 | 2.6442 | 78.13 | -0.2342 | 0.0789 | 0.3131 | 1,230.0328 | 0.182567 | -424.220091 | -424.211206 | -424.210261 | -424.253664 | 34.372 | CC12CC1CC(CO)O2 | CC12CC1CC(CO)O2 | true | CCC1CC2CC2(C)C1 | C1CC2CC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
129,997 | 3.32519 | 1.27797 | 0.92853 | 7.4661 | 75.84 | -0.2262 | -0.0585 | 0.1678 | 1,146.474 | 0.089518 | -448.95447 | -448.946278 | -448.945334 | -448.987801 | 28.804 | NC1=NC2=C(C1)N=NO2 | NC1=Nc2onnc2C1 | false | CC1CC2CCCC2C1 | C1=Nc2onnc2C1 | 124.103 | 29.2844 | -0.3856 | 5 | 1 |
107,272 | 3.13834 | 1.42326 | 1.26357 | 1.1387 | 74.13 | -0.2415 | 0.0704 | 0.3118 | 1,056.9203 | 0.160603 | -422.963815 | -422.956228 | -422.955283 | -422.995915 | 30.383 | OCC12CC1C1CC2O1 | OCC12CC1C1CC2O1 | true | CCC12CC1C1CC2C1 | C1C2OC1C1CC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
116,115 | 2.6003 | 1.25006 | 0.88189 | 4.9536 | 72.94 | -0.232 | 0.0611 | 0.2931 | 1,293.2607 | 0.16175 | -456.394385 | -456.385507 | -456.384563 | -456.42828 | 33.016 | OCC1CCNC(=O)N1 | O=C1NCCC(CO)N1 | false | CCC1CCCC(C)C1 | O=C1NCCCN1 | 130.147 | 32.0252 | -0.9498 | 2 | 3 |
67,298 | 3.12375 | 1.57854 | 1.32768 | 1.2455 | 80.51 | -0.2429 | 0.067 | 0.3099 | 1,024.5681 | 0.158928 | -385.793639 | -385.786001 | -385.785056 | -385.825268 | 31.152 | OC12C3CC1C3C21CC1 | OC12C3CC1C3C21CC1 | true | CC12C3CC1C3C21CC1 | C1C2C3C1C2C31CC1 | 122.167 | 31.7038 | 0.7772 | 1 | 1 |
55,571 | 4.67387 | 0.76327 | 0.68841 | 1.9925 | 72.9 | -0.2506 | -0.0376 | 0.213 | 1,567.7529 | 0.121221 | -437.904127 | -437.894475 | -437.893531 | -437.940046 | 34.325 | NC(=O)CC(=O)CC#C | C#CCC(=O)CC(N)=O | false | CCCC(C)CC(C)C | 125.127 | 32.2684 | -0.5458 | 2 | 1 | |
114,925 | 5.20338 | 0.7947 | 0.71161 | 4.6988 | 88.28 | -0.2584 | -0.0384 | 0.22 | 1,586.4438 | 0.171802 | -366.056666 | -366.047633 | -366.046689 | -366.090853 | 33.42 | CCC1CC=C(C1)C#N | CCC1CC=C(C#N)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
53,026 | 4.11573 | 1.01005 | 0.90014 | 1.1388 | 84.21 | -0.2251 | 0.0283 | 0.2534 | 1,332.8791 | 0.136053 | -380.725592 | -380.71747 | -380.716526 | -380.76082 | 29.939 | CC#CC12NC3C1NC23 | CC#CC12NC3C1NC32 | false | CCCC12CC3C1CC32 | N1C2C3NC2C13 | 120.155 | 33.8164 | -0.9257 | 2 | 2 |
115,083 | 2.68555 | 1.46534 | 1.02803 | 2.9495 | 78.01 | -0.2067 | 0.0147 | 0.2214 | 1,182.5831 | 0.160841 | -419.265081 | -419.256031 | -419.255086 | -419.300109 | 32.716 | CCN1CC=CNC1=O | CCN1CC=CNC1=O | true | CCC1CCCCC1C | O=C1NC=CCN1 | 126.159 | 34.9187 | 0.5452 | 1 | 1 |
81,338 | 2.58666 | 1.36763 | 1.13388 | 1.3896 | 85.58 | -0.2093 | 0.0294 | 0.2387 | 1,194.8916 | 0.182022 | -387.070503 | -387.061525 | -387.06058 | -387.103579 | 34.927 | CC1=C(C)C2CC1C2O | CC1=C(C)C2CC1C2O | true | CC1C(C)C2CC1C2C | C1=CC2CC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
4,256 | 4.18955 | 2.1351 | 1.41432 | 4.821 | 51.61 | -0.3044 | -0.0812 | 0.2232 | 768.3713 | 0.061047 | -450.642351 | -450.636232 | -450.635288 | -450.673439 | 21.468 | N=C1OC=NC(=O)O1 | N=c1ocnc(=O)o1 | false | CC1CCCC(C)C1 | N=c1ocnc(=O)o1 | 114.06 | 20.8937 | -0.89273 | 5 | 1 |
47,124 | 3.41043 | 1.16036 | 0.87504 | 3.3666 | 71.13 | -0.2846 | -0.0616 | 0.223 | 1,213.7313 | 0.101434 | -436.740964 | -436.733054 | -436.732109 | -436.774895 | 27.809 | O=C1CC(=CCO1)C#N | N#CC1=CCOC(=O)C1 | false | CCC1CCCC(C)C1 | O=C1CC=CCO1 | 123.111 | 29.272 | 0.38328 | 3 | 0 |
105,803 | 2.62233 | 1.4665 | 1.14745 | 1.4489 | 85.59 | -0.2092 | 0.0699 | 0.2791 | 1,188.278 | 0.193594 | -367.123534 | -367.114462 | -367.113518 | -367.157065 | 35.332 | CCC12C3CC3N1C2C | CCC12C3CC3N1C2C | true | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
132,288 | 2.00657 | 1.91336 | 0.98545 | 4.2164 | 68.02 | -0.24 | -0.0539 | 0.1861 | 1,107.2866 | 0.102124 | -474.218186 | -474.210495 | -474.209551 | -474.25128 | 27.816 | CC1=NC(F)=NC(=N)N1 | Cc1nc(F)nc(=N)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ncnc[nH]1 | 128.11 | 26.9324 | -0.26831 | 3 | 2 |
107,350 | 3.37059 | 1.16718 | 0.97914 | 3.147 | 75.18 | -0.2461 | -0.0192 | 0.2269 | 1,246.9777 | 0.158099 | -423.052438 | -423.04383 | -423.042886 | -423.086091 | 32.486 | CCC12CC(=O)CC1O2 | CCC12CC(=O)CC1O2 | true | CCC12CC(C)CC1C2 | O=C1CC2OC2C1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
19,847 | 3.31155 | 2.54 | 1.78695 | 3.196 | 62.68 | -0.2652 | 0.0632 | 0.3284 | 756.4966 | 0.13249 | -383.710023 | -383.703893 | -383.702949 | -383.74007 | 24.554 | C1CC2OC2C2OC12 | C1CC2OC2C2OC12 | true | C1CC2CC2C2CC12 | C1CC2OC2C2OC12 | 112.128 | 26.556 | 0.315 | 2 | 0 |
116,775 | 2.96302 | 0.76863 | 0.64973 | 2.0227 | 84.08 | -0.2434 | 0.0273 | 0.2707 | 1,803.6409 | 0.190375 | -441.469195 | -441.457618 | -441.456674 | -441.508142 | 38.898 | COC=NCC(C)OC | COC=NCC(C)OC | true | CCCCCC(C)CC | 131.175 | 36.839 | 0.696 | 3 | 0 | |
98,494 | 2.3459 | 1.4223 | 0.95649 | 0.9243 | 75.77 | -0.2654 | 0.008 | 0.2734 | 1,225.979 | 0.135599 | -418.04893 | -418.039548 | -418.038604 | -418.083861 | 33.153 | CNC(=O)C1(CC1)C#N | CNC(=O)C1(C#N)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 124.143 | 31.3467 | 0.03618 | 2 | 1 |
122,416 | 4.93592 | 0.54595 | 0.52487 | 0.1107 | 97.83 | -0.277 | 0.0886 | 0.3656 | 2,279.4451 | 0.251471 | -353.565529 | -353.554581 | -353.553637 | -353.602365 | 40.523 | CCCCC1CC(C)C1 | CCCCC1CC(C)C1 | true | CCCCC1CC(C)C1 | C1CCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
120,651 | 4.24659 | 0.72214 | 0.68063 | 0.0709 | 94.47 | -0.2512 | 0.0914 | 0.3426 | 1,810.9467 | 0.228525 | -352.341267 | -352.331147 | -352.330203 | -352.377106 | 37.837 | CCCC1CC11CCC1 | CCCC1CC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CC2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
49,208 | 4.36574 | 1.03753 | 0.86761 | 2.1578 | 75.83 | -0.2623 | -0.0709 | 0.1915 | 1,270.3664 | 0.124518 | -437.916383 | -437.908261 | -437.907316 | -437.949992 | 29.337 | N=C1CC=C(CO1)C=O | N=C1CC=C(C=O)CO1 | false | CCC1CCC(C)CC1 | N=C1CC=CCO1 | 125.127 | 32.4427 | 0.50927 | 3 | 1 |
63,647 | 3.40009 | 0.91299 | 0.86233 | 3.0106 | 79.11 | -0.2416 | 0.0697 | 0.3114 | 1,430.8135 | 0.18094 | -424.186081 | -424.176512 | -424.175568 | -424.221195 | 35.367 | CC1(O)CC1C1COC1 | CC1(O)CC1C1COC1 | true | CC1(C)CC1C1CCC1 | C1CC1C1COC1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
53,991 | 1.91306 | 1.64716 | 1.22824 | 5.4092 | 69.12 | -0.2507 | -0.0245 | 0.2262 | 1,071.85 | 0.108626 | -453.904191 | -453.894371 | -453.893426 | -453.939023 | 35.39 | NC(=N)C(O)(C=O)C#C | C#CC(O)(C=O)C(=N)N | false | CCC(C)(CC)C(C)C | 126.115 | 31.7609 | -1.51443 | 3 | 3 | |
125,845 | 3.02019 | 1.53822 | 1.11535 | 3.9264 | 77.63 | -0.2507 | 0.0212 | 0.2719 | 1,102.9661 | 0.149458 | -398.126305 | -398.118213 | -398.117269 | -398.159163 | 29.996 | CC1C(C)C2=NC=NN12 | CC1c2ncnn2C1C | false | CC1C(C)C2CCCC12 | c1nc2n(n1)CC2 | 123.159 | 33.148 | 0.9562 | 3 | 0 |
26,442 | 3.91186 | 1.08009 | 0.96651 | 2.3077 | 64.58 | -0.2474 | -0.0536 | 0.1938 | 1,176.9153 | 0.100681 | -473.851262 | -473.843497 | -473.842552 | -473.884617 | 27.605 | OC(C=O)C1=CN=CO1 | O=CC(O)c1cnco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 127.099 | 27.5268 | -0.0931 | 4 | 1 |
132,762 | 2.34626 | 1.80632 | 1.02716 | 3.1813 | 70.57 | -0.2517 | -0.0146 | 0.2371 | 1,071.0963 | 0.112852 | -461.986929 | -461.979152 | -461.978208 | -462.019267 | 29.285 | CC1=C(O)C=CN=C1F | Cc1c(O)ccnc1F | false | CC1CCCC(C)C1C | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
98,754 | 2.97876 | 1.17563 | 1.0362 | 4.8339 | 67.53 | -0.2638 | -0.0573 | 0.2065 | 1,179.2572 | 0.121797 | -475.018445 | -475.00936 | -475.008416 | -475.053096 | 31.618 | OCC(=O)N1CC1C=O | O=CC1CN1C(=O)CO | false | CCC(C)C1CC1CC | C1CN1 | 129.115 | 28.6508 | -1.6116 | 3 | 1 |
11,023 | 4.07409 | 1.65898 | 1.39246 | 1.5528 | 77.43 | -0.2202 | 0.0255 | 0.2457 | 971.8522 | 0.165788 | -327.923867 | -327.916034 | -327.91509 | -327.955429 | 30.511 | CC1=CCC2(C)NC12 | CC1=CCC2(C)NC12 | true | CC1CCC2(C)CC12 | C1=CC2NC2C1 | 109.172 | 33.7027 | 1.0669 | 1 | 1 |
41,049 | 3.24038 | 2.08057 | 1.88152 | 2.035 | 77.47 | -0.2155 | 0.0616 | 0.2771 | 823.2084 | 0.150091 | -364.679686 | -364.673657 | -364.672713 | -364.709558 | 26.385 | C1CC23C4C5N4C2CC135 | C1CC23C4CC12C1C3N14 | false | C1CC23C4CC12C1C4C13 | C1CC23C4CC12C1C3N14 | 119.167 | 31.92 | 0.6053 | 1 | 0 |
127,080 | 2.59949 | 1.33239 | 1.06836 | 2.6886 | 78.78 | -0.1995 | 0.0386 | 0.2382 | 1,200.8575 | 0.16071 | -415.385876 | -415.376567 | -415.375622 | -415.420219 | 34.312 | CN(C)C1=C(N)NN=C1 | CN(C)c1cn[nH]c1N | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 126.163 | 37.3271 | 0.0579 | 3 | 2 |
77,883 | 2.07323 | 1.62122 | 1.25569 | 3.2002 | 74.8 | -0.2165 | 0.0207 | 0.2372 | 1,098.1853 | 0.146282 | -435.203039 | -435.193461 | -435.192517 | -435.23728 | 34.878 | CN1C2C(N)C2(O)C1=N | CN1C(=N)C2(O)C(N)C12 | false | CC1C(C)C2(C)C(C)C12 | N=C1NC2CC12 | 127.147 | 32.2029 | -1.65033 | 3 | 3 |
22,541 | 2.2578 | 1.0917 | 0.82034 | 0.3544 | 84.44 | -0.2465 | 0.0088 | 0.2553 | 1,460.1627 | 0.166533 | -403.082964 | -403.071951 | -403.071006 | -403.119755 | 39.23 | CCC(C#C)C(C)=NO | C#CC(CC)C(C)=NO | false | CCC(C)C(CC)CC | 125.171 | 37.5095 | 1.4959 | 2 | 1 | |
29,478 | 3.0381 | 1.67191 | 1.09295 | 0.6683 | 82.73 | -0.189 | -0.0068 | 0.1821 | 1,079.6907 | 0.137465 | -384.731428 | -384.724041 | -384.723097 | -384.763087 | 28.937 | CC1=CCC2=C1OC=C2 | CC1=CCc2ccoc21 | false | CC1CCC2CCCC12 | C1=Cc2occc2C1 | 120.151 | 36.063 | 2.239 | 1 | 0 |
74,224 | 2.4072 | 1.58084 | 0.99535 | 4.2418 | 77.51 | -0.2125 | -0.0147 | 0.1978 | 1,152.922 | 0.13804 | -455.151807 | -455.143717 | -455.142773 | -455.18457 | 30.917 | NC1=CC(=N)OCOC1 | N=C1C=C(N)COCO1 | false | CC1CCCCC(C)C1 | N=C1C=CCOCO1 | 128.131 | 31.9011 | -0.18943 | 4 | 2 |
40,046 | 3.76176 | 1.3913 | 1.18281 | 2.6341 | 76.98 | -0.217 | 0.0135 | 0.2305 | 1,061.2742 | 0.148863 | -401.902719 | -401.895532 | -401.894588 | -401.934497 | 28.5 | C1OC11CN2CC=CC12 | C1=CC2N(C1)CC21CO1 | false | C1CC2CC3(CC3)C2C1 | C1=CC2N(C1)CC21CO1 | 123.155 | 33.184 | 0.0094 | 2 | 0 |
22,971 | 2.99244 | 0.83363 | 0.67187 | 6.6366 | 80.76 | -0.2335 | -0.1059 | 0.1276 | 1,603.7892 | 0.122088 | -434.005677 | -433.995946 | -433.995001 | -434.041491 | 33.363 | [O-]N=C(C#N)C1CC[NH2+]1 | N#CC(=N[O-])C1CC[NH2+]1 | false | CCC(CC)C1CCC1 | C1C[NH2+]C1 | 125.131 | 31.6124 | -1.21552 | 3 | 1 |
50,632 | 2.58665 | 1.37668 | 1.15967 | 1.9472 | 73.21 | -0.2551 | -0.0441 | 0.2111 | 1,116.4134 | 0.148266 | -439.113028 | -439.104677 | -439.103733 | -439.146839 | 30.749 | N=C1CCCC(O1)C=O | N=C1CCCC(C=O)O1 | false | CCC1CCCC(C)C1 | N=C1CCCCO1 | 127.143 | 32.5147 | 0.73167 | 3 | 1 |
3,272 | 3.55986 | 3.03433 | 1.84726 | 0.9774 | 60.26 | -0.2436 | 0.0839 | 0.3276 | 712.4139 | 0.150141 | -346.842403 | -346.835695 | -346.834751 | -346.87358 | 24.847 | C1COCCOC1 | C1COCCOC1 | true | C1CCCCCC1 | C1COCCOC1 | 102.133 | 26.255 | 0.4233 | 2 | 0 |
106,290 | 3.4257 | 1.2424 | 1.15944 | 1.4783 | 82.85 | -0.2288 | 0.0054 | 0.2342 | 1,193.464 | 0.181043 | -387.061409 | -387.052578 | -387.051634 | -387.09447 | 34.852 | CCC12CC(C)(O1)C=C2 | CCC12C=CC(C)(C1)O2 | false | CCC12CCC(C)(C1)C2 | C1=CC2CC1O2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
89,289 | 2.1555 | 1.80261 | 1.17796 | 2.1492 | 75.73 | -0.2435 | -0.0274 | 0.2161 | 1,099.7616 | 0.156899 | -423.025654 | -423.016875 | -423.015931 | -423.058965 | 33.413 | CC1OC2(C)CC(=O)C12 | CC1OC2(C)CC(=O)C12 | true | CC1CC2(C)CC(C)C12 | O=C1CC2OCC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
2,398 | 5.37196 | 2.07692 | 1.85359 | 1.8567 | 61.19 | -0.2353 | 0.0687 | 0.304 | 737.8818 | 0.136413 | -325.715372 | -325.708476 | -325.707532 | -325.746141 | 25.259 | CN1CC11COC1 | CN1CC12COC2 | false | CC1CC12CCC2 | C1NC12COC2 | 99.133 | 26.18 | -0.2992 | 2 | 0 |
108,026 | 3.9128 | 1.4555 | 1.33285 | 1.1069 | 77.22 | -0.2165 | 0.085 | 0.3015 | 1,017.0151 | 0.160194 | -385.82886 | -385.821604 | -385.82066 | -385.860412 | 29.568 | COC12CC3C4C3C1C24 | COC12CC3C4C3C1C42 | false | CCC12CC3C4C3C1C42 | C1C2C3C2C2C1C32 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
110,159 | 2.49446 | 1.20407 | 0.86594 | 1.567 | 74.71 | -0.2398 | -0.0433 | 0.1965 | 1,305.9737 | 0.134941 | -418.012589 | -418.003482 | -418.002538 | -418.047097 | 32.402 | CNC1C(CC1=O)C#N | CNC1C(=O)CC1C#N | false | CCC1CC(C)C1CC | O=C1CCC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
1,204 | 9.39209 | 1.08877 | 1.00782 | 3.6824 | 55.99 | -0.2777 | -0.0821 | 0.1956 | 1,048.1109 | 0.064778 | -359.314227 | -359.306583 | -359.305638 | -359.347182 | 24.38 | NC(=O)C#CC=O | NC(=O)C#CC=O | true | CCCCC(C)C | 97.073 | 23.0344 | -1.326 | 2 | 1 | |
97,260 | 2.15599 | 0.87351 | 0.62371 | 3.0599 | 87.84 | -0.1528 | -0.0143 | 0.1385 | 1,671.8459 | 0.106386 | -453.921194 | -453.909317 | -453.908373 | -453.961549 | 37.365 | NC=[NH+]C(C#C)C([O-])=O | C#CC([NH+]=CN)C(=O)[O-] | false | CCCC(CC)C(C)C | 126.115 | 28.8421 | -4.1943 | 2 | 2 | |
44,181 | 5.30594 | 1.01263 | 0.93506 | 3.161 | 75.94 | -0.2286 | -0.028 | 0.2006 | 1,219.5872 | 0.123298 | -400.682837 | -400.67482 | -400.673876 | -400.715701 | 30.414 | O=C1CC2C(NC12)C#C | C#CC1NC2C(=O)CC12 | false | CCC1CC2C(C)CC12 | O=C1CC2CNC12 | 121.139 | 32.6587 | -0.451 | 2 | 1 |
49,420 | 5.25705 | 1.21751 | 1.15678 | 3.9625 | 74.73 | -0.2332 | -0.0171 | 0.2161 | 1,052.3544 | 0.125182 | -400.687983 | -400.681295 | -400.680351 | -400.719178 | 26.666 | O=CN1C2C3C=CC2C13 | O=CN1C2C3C=CC2C31 | false | CCC1C2C3CCC2C13 | C1=CC2C3NC2C13 | 121.139 | 31.599 | 0.0114 | 1 | 0 |
33,572 | 2.23724 | 1.53134 | 1.17414 | 4.3021 | 74.5 | -0.2736 | 0.0083 | 0.2819 | 1,089.6252 | 0.124007 | -400.72285 | -400.714262 | -400.713318 | -400.75733 | 31.078 | C#CC1(CCOC1)C#N | C#CC1(C#N)CCOC1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 121.139 | 32.315 | 0.54988 | 2 | 0 |
9,424 | 3.29253 | 0.93576 | 0.77372 | 0.8826 | 83.09 | -0.246 | 0.0879 | 0.3338 | 1,592.9635 | 0.220823 | -351.416749 | -351.40587 | -351.404926 | -351.45338 | 38.319 | CCCOC(C)CC | CCCOC(C)CC | true | CCCCC(C)CC | 116.204 | 35.996 | 2.2115 | 1 | 0 | |
119,100 | 1.82477 | 1.02158 | 0.7146 | 1.4633 | 88.74 | -0.2273 | 0.0588 | 0.2861 | 1,649.9017 | 0.179998 | -387.051903 | -387.040994 | -387.04005 | -387.089894 | 38.148 | CC#CC1(CCO)CC1 | CC#CC1(CCO)CC1 | true | CCCC1(CCC)CC1 | C1CC1 | 124.183 | 36.8198 | 1.1723 | 1 | 1 |
17,329 | 3.44827 | 2.10265 | 1.7641 | 1.4851 | 73.82 | -0.2177 | 0.0825 | 0.3002 | 840.3965 | 0.16737 | -327.89272 | -327.885795 | -327.884851 | -327.923253 | 28.33 | CC12CC1CN1CC21 | CC12CC1CN1CC12 | false | CC12CC1CC1CC12 | C1C2CN3CC3C12 | 109.172 | 31.575 | 0.7104 | 1 | 0 |
59,968 | 3.06471 | 0.9052 | 0.74541 | 6.5709 | 71.99 | -0.2479 | 0.0268 | 0.2747 | 1,526.4238 | 0.170454 | -477.464665 | -477.45488 | -477.453936 | -477.499905 | 36.125 | CC([NH3+])CC(O)C([O-])=O | CC([NH3+])CC(O)C(=O)[O-] | false | CC(C)CC(C)C(C)C | 133.147 | 27.9809 | -2.8823 | 3 | 2 | |
133,759 | 1.86343 | 1.39315 | 0.99013 | 1.976 | 68.19 | -0.328 | 0.0848 | 0.4128 | 1,285.871 | 0.165975 | -534.6781 | -534.667936 | -534.666991 | -534.714087 | 36.561 | CCC(CC)C(F)(F)F | CCC(CC)C(F)(F)F | true | CCC(CC)C(C)(C)C | 140.148 | 30.127 | 2.9849 | 0 | 0 | |
122,490 | 4.22193 | 0.58151 | 0.53823 | 3.2502 | 85.37 | -0.2472 | -0.0254 | 0.2218 | 2,088.5623 | 0.192581 | -404.340298 | -404.329912 | -404.328968 | -404.376993 | 36.799 | CCCCC1NC1C=O | CCCCC1NC1C=O | true | CCCCC1CC1CC | C1CN1 | 127.187 | 36.3007 | 0.7159 | 2 | 1 |
87,932 | 3.52708 | 1.11186 | 1.03321 | 4.4481 | 76.84 | -0.2294 | 0.0358 | 0.2652 | 1,223.7502 | 0.160023 | -419.221793 | -419.213301 | -419.212357 | -419.255149 | 32.276 | CN1CC11CNC(=O)C1 | CN1CC12CNC(=O)C2 | false | CC1CCC2(C1)CC2C | O=C1CC2(CN1)CN2 | 126.159 | 32.9877 | -0.8095 | 2 | 1 |
26,904 | 3.11751 | 1.44972 | 0.9908 | 2.9877 | 79.47 | -0.1716 | -0.0418 | 0.1297 | 1,115.7824 | 0.114435 | -450.15982 | -450.151756 | -450.150812 | -450.19203 | 31.229 | NC1=C(O)N=CC(=N)N1 | N=c1cnc(O)c(N)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 126.119 | 30.5196 | -0.82303 | 4 | 4 |
38,803 | 3.22319 | 1.93683 | 1.67757 | 2.0456 | 73.71 | -0.2437 | 0.018 | 0.2617 | 861.5479 | 0.152906 | -401.954804 | -401.948906 | -401.947961 | -401.984696 | 25.602 | C1C2CC3OC=NC2C13 | C1=NC2C3CC(O1)C2C3 | false | C1CC2CC3CC2C3C1 | C1=NC2C3CC(O1)C2C3 | 123.155 | 33.367 | 0.8219 | 2 | 0 |
51,217 | 4.53384 | 1.06878 | 1.02718 | 3.3099 | 77.96 | -0.251 | 0.0212 | 0.2722 | 1,208.3226 | 0.148226 | -401.88776 | -401.880158 | -401.879214 | -401.920352 | 29.453 | N=COC12CC3CC1C23 | N=COC12CC3CC1C32 | false | CCCC12CC3CC1C32 | C1C2CC3C1C23 | 123.155 | 32.3037 | 1.01847 | 2 | 1 |
62,620 | 2.24761 | 1.84536 | 1.60678 | 1.5667 | 80.85 | -0.2243 | 0.0814 | 0.3057 | 1,002.6913 | 0.1806 | -387.039193 | -387.03052 | -387.029576 | -387.071476 | 34.911 | CC1(C)C2C3OC1(C)C23 | CC1(C)C2C3OC1(C)C32 | false | CC1(C)C2C3CC1(C)C32 | C1C2OC3C1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
14,635 | 10.00945 | 0.61375 | 0.58247 | 4.3212 | 84.94 | -0.2479 | -0.0241 | 0.2238 | 1,811.1505 | 0.093622 | -324.296643 | -324.287707 | -324.286762 | -324.332961 | 29.156 | CC#CC#CCC#N | CC#CC#CCC#N | true | CCCCCCCC | 103.124 | 31.456 | 0.92678 | 1 | 0 | |
102,638 | 2.43724 | 0.84996 | 0.74977 | 0.9295 | 93.08 | -0.2427 | 0.0764 | 0.3191 | 1,747.1307 | 0.248856 | -390.697403 | -390.68514 | -390.684196 | -390.735656 | 43.785 | CCC(CC(C)C)OC | CCC(CC(C)C)OC | true | CCC(CC)CC(C)C | 130.231 | 40.543 | 2.4575 | 1 | 0 | |
92,500 | 2.76467 | 1.3201 | 1.11019 | 1.774 | 84.71 | -0.2388 | 0.0775 | 0.3163 | 1,230.9249 | 0.206461 | -388.301574 | -388.292697 | -388.291753 | -388.334906 | 34.944 | CC1CC2COC2(C)C1 | CC1CC2COC2(C)C1 | true | CC1CC2CCC2(C)C1 | C1CC2COC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
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