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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
116,067 | 2.46993 | 1.2062 | 0.85641 | 4.0124 | 83.61 | -0.233 | 0.0338 | 0.2669 | 1,401.2899 | 0.196148 | -404.412437 | -404.403258 | -404.402314 | -404.446708 | 34.801 | CCC1CCCC(=O)N1 | CCC1CCCC(=O)N1 | true | CCC1CCCC(C)C1 | O=C1CCCCN1 | 127.187 | 36.0727 | 1.0651 | 1 | 1 |
68,095 | 2.48866 | 1.64978 | 1.31788 | 2.1644 | 75.03 | -0.2307 | -0.0066 | 0.2241 | 1,044.4354 | 0.15887 | -423.040669 | -423.032092 | -423.031148 | -423.07329 | 33.222 | CC12CC(O)(CC1)C2=O | CC12CCC(O)(C1)C2=O | false | CC1C2(C)CCC1(C)C2 | O=C1C2CCC1C2 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
14,274 | 2.86855 | 2.6736 | 1.85421 | 0.4518 | 66.91 | -0.2398 | 0.0754 | 0.3153 | 779.5799 | 0.156436 | -384.91429 | -384.907952 | -384.907008 | -384.944292 | 26.301 | C1C2CC1OCCO2 | C1COC2CC(C2)O1 | false | C1CCC2CC(C1)C2 | C1COC2CC(C2)O1 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
64,073 | 2.58225 | 1.54878 | 1.22893 | 3.6628 | 61.57 | -0.2615 | -0.0949 | 0.1665 | 1,021.0891 | 0.110817 | -494.944523 | -494.936026 | -494.935082 | -494.977723 | 30.963 | CC1(O)COC(=O)C1=O | CC1(O)COC(=O)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCOC1=O | 130.099 | 26.5898 | -1.1367 | 4 | 1 |
64,032 | 2.36888 | 1.61183 | 1.23911 | 4.3758 | 72.11 | -0.2745 | -0.0036 | 0.2709 | 1,053.1934 | 0.135564 | -418.042992 | -418.034385 | -418.033441 | -418.076682 | 31.782 | CC1(C)OC=NC1C#N | CC1(C)OC=NC1C#N | true | CCC1CCCC1(C)C | C1=NCCO1 | 124.143 | 33.057 | 0.71568 | 3 | 0 |
47,629 | 2.94794 | 1.44544 | 1.00557 | 4.7507 | 77.42 | -0.2506 | -0.0602 | 0.1903 | 1,126.9132 | 0.112497 | -420.638561 | -420.630674 | -420.62973 | -420.671091 | 29.598 | O=C1OCCC=C1C#C | C#CC1=CCCOC1=O | false | CCC1CCCCC1C | O=C1C=CCCO1 | 122.123 | 32.492 | 0.4929 | 2 | 0 |
77,559 | 2.25703 | 1.42956 | 1.29943 | 1.2226 | 85.75 | -0.2411 | 0.0708 | 0.3119 | 1,177.589 | 0.203517 | -388.274646 | -388.264586 | -388.263642 | -388.308472 | 39.028 | CC12CC1C(C)(C)C2O | CC1(C)C(O)C2(C)CC12 | false | CC1C(C)(C)C2CC12C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
64,252 | 3.02141 | 1.19157 | 1.13467 | 1.7112 | 85 | -0.2545 | 0.0762 | 0.3307 | 1,237.3698 | 0.205243 | -388.297096 | -388.287896 | -388.286952 | -388.330622 | 36.347 | CC1(C)CCC2(CO2)C1 | CC1(C)CCC2(CO2)C1 | true | CC1(C)CCC2(CC2)C1 | C1CCC2(C1)CO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
50,692 | 2.89567 | 1.24856 | 0.97472 | 3.0134 | 82.35 | -0.2384 | -0.0167 | 0.2218 | 1,248.4245 | 0.184326 | -387.105249 | -387.096902 | -387.095958 | -387.138733 | 32.2 | O=CC1CCCC2CC12 | O=CC1CCCC2CC12 | true | CCC1CCCC2CC12 | C1CCC2CC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
33,857 | 4.4241 | 1.29693 | 1.16552 | 0.9491 | 75.11 | -0.2336 | 0.0144 | 0.2481 | 1,050.0985 | 0.124253 | -400.666798 | -400.659546 | -400.658602 | -400.698246 | 29.004 | C#CC12CN3CC3C1O2 | C#CC12CN3CC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2OC2C2CN12 | 121.139 | 31.798 | -0.545 | 2 | 0 |
108,802 | 3.20064 | 1.07086 | 0.86062 | 3.594 | 82.66 | -0.2098 | 0.004 | 0.2138 | 1,399.8582 | 0.170563 | -403.212352 | -403.202842 | -403.201898 | -403.246935 | 35.014 | CCC1=CC(C)C(=O)N1 | CCC1=CC(C)C(=O)N1 | true | CCC1CC(C)C(C)C1 | O=C1CC=CN1 | 125.171 | 35.6807 | 1.0462 | 1 | 1 |
102,923 | 3.12277 | 0.76393 | 0.64602 | 5.6567 | 73.31 | -0.2607 | -0.0377 | 0.223 | 1,662.8054 | 0.145162 | -439.104333 | -439.094057 | -439.093112 | -439.140796 | 34.929 | OCC(CCC#N)C=O | N#CCCC(C=O)CO | false | CCCCC(CC)CC | 127.143 | 31.4868 | 0.09758 | 3 | 1 | |
27,844 | 1.92237 | 1.82804 | 0.9407 | 7.1588 | 77.52 | -0.2021 | 0.004 | 0.206 | 1,180.1325 | 0.127134 | -434.127506 | -434.119415 | -434.118471 | -434.159682 | 31.893 | NC1=CC([O-])=CC(=[NH2+])N1 | Nc1cc([O-])cc(=[NH2+])[nH]1 | false | CC1CC(C)CC(C)C1 | [NH2+]=c1cccc[nH]1 | 125.131 | 29.7115 | -2.6697 | 2 | 3 |
74,698 | 3.18664 | 1.44486 | 1.4407 | 2.5503 | 66.62 | -0.2181 | -0.0278 | 0.1903 | 957.9374 | 0.114327 | -453.95129 | -453.944148 | -453.943204 | -453.982688 | 28.142 | NC1=NC2CC(O1)C2=O | NC1=NC2CC(O1)C2=O | true | CC1CC2CC(C1)C2C | O=C1C2CC1OC=N2 | 126.115 | 29.9074 | -0.9587 | 4 | 1 |
24,404 | 3.74071 | 1.68071 | 1.16809 | 6.3957 | 73.52 | -0.1835 | 0.0106 | 0.1941 | 974.9171 | 0.117678 | -413.035212 | -413.02842 | -413.027476 | -413.066582 | 26.058 | C1NC=NC2=C1NC=N2 | C1=Nc2nc[nH]c2CN1 | false | C1CCC2CCCC2C1 | C1=Nc2nc[nH]c2CN1 | 122.131 | 33.5794 | 0.1727 | 3 | 2 |
115,087 | 2.35437 | 1.62873 | 1.19179 | 2.3432 | 76.21 | -0.2384 | -0.0118 | 0.2266 | 1,087.884 | 0.149213 | -435.275107 | -435.266553 | -435.265608 | -435.308524 | 31.51 | COC1CN=CNC1=N | COC1CN=CNC1=N | true | CCC1CCCCC1C | N=C1CCN=CN1 | 127.147 | 35.0184 | -0.38983 | 3 | 2 |
106,977 | 4.07216 | 1.06082 | 0.94373 | 1.6826 | 84.27 | -0.2313 | 0.0132 | 0.2445 | 1,343.4045 | 0.181522 | -387.097602 | -387.088472 | -387.087528 | -387.131298 | 34.729 | CCC12CC=C(C)C1O2 | CCC12CC=C(C)C1O2 | true | CCC12CCC(C)C1C2 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
124,701 | 4.07359 | 0.98209 | 0.85129 | 2.8719 | 66.19 | -0.2832 | -0.0689 | 0.2143 | 1,308.3829 | 0.122714 | -471.147184 | -471.138415 | -471.137471 | -471.181608 | 30.781 | CC(CO)C1=NON=N1 | CC(CO)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 129.119 | 27.5938 | -0.4396 | 5 | 1 |
35,363 | 3.818 | 1.4269 | 1.26497 | 1.5967 | 80.21 | -0.225 | 0.0433 | 0.2683 | 1,022.4618 | 0.149319 | -364.732603 | -364.725484 | -364.724539 | -364.763911 | 29.283 | C#CC1CC2C3CN1C23 | C#CC1CC2C3CN1C23 | true | CCC1CC2C3CC1C23 | C1CN2CC3C1C32 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
82,322 | 2.51169 | 1.72529 | 1.28543 | 2.082 | 77.22 | -0.2377 | 0.072 | 0.3096 | 1,040.409 | 0.17331 | -403.118844 | -403.11105 | -403.110106 | -403.150772 | 31.787 | OC1C2CC2CC11CN1 | OC1C2CC2CC12CN2 | false | CC1C2CC2CC12CC2 | C1C2CC3(CN3)CC12 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
14,842 | 3.03188 | 1.61655 | 1.16789 | 2.7858 | 68.62 | -0.2676 | 0.0167 | 0.2843 | 1,037.8116 | 0.141952 | -363.862718 | -363.854403 | -363.853459 | -363.896289 | 29.2 | CCC1OCC1C#N | CCC1OCC1C#N | true | CCC1CCC1CC | C1COC1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
41,570 | 3.05704 | 1.79385 | 1.64521 | 0.8308 | 75.03 | -0.2117 | 0.0179 | 0.2296 | 897.0812 | 0.150465 | -401.897877 | -401.891336 | -401.890392 | -401.928718 | 26.76 | C1OC2C1N1CC=CC21 | C1=CC2C3OCC3N2C1 | false | C1CC2C(C1)C1CCC21 | C1=CC2C3OCC3N2C1 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
9,625 | 3.34245 | 1.24261 | 1.09458 | 3.4055 | 77.34 | -0.2423 | -0.0161 | 0.2263 | 1,175.0779 | 0.175001 | -349.013819 | -349.004617 | -349.003673 | -349.04758 | 33.714 | CCC1(C)CC1C=O | CCC1(C)CC1C=O | true | CCC1CC1(C)CC | C1CC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
3,204 | 3.51731 | 3.32655 | 2.06949 | 3.8424 | 56.94 | -0.2452 | -0.0115 | 0.2338 | 650.9124 | 0.113558 | -324.558175 | -324.551796 | -324.550852 | -324.588291 | 23.539 | CC1C2CN2C1=O | CC1C(=O)N2CC12 | false | CC1C(C)C2CC12 | O=C1CC2CN12 | 97.117 | 24.665 | -0.1531 | 1 | 0 |
22,007 | 4.02577 | 1.11347 | 0.87703 | 7.7136 | 83.68 | -0.1598 | -0.0201 | 0.1397 | 1,254.8826 | 0.124267 | -434.04394 | -434.035455 | -434.034511 | -434.077241 | 31.195 | CC(=N[O-])C1=[NH+]C=CN1 | CC(=N[O-])c1[nH]cc[nH+]1 | false | CCC(C)C1CCCC1 | c1c[nH+]c[nH]1 | 125.131 | 32.9264 | 0.1356 | 2 | 1 |
67,637 | 2.44624 | 1.99676 | 1.62488 | 1.2973 | 62.68 | -0.2156 | 0.0634 | 0.279 | 869.0689 | 0.111933 | -457.679725 | -457.67273 | -457.671786 | -457.710682 | 28.459 | OC12C3C4OC1C2(O)C34 | OC12C3C4OC1C2(O)C43 | false | CC12C3C4CC1C2(C)C43 | O1C2C3C2C2C1C32 | 126.111 | 25.5406 | -1.5108 | 3 | 2 |
19,392 | 3.29834 | 2.25767 | 1.62528 | 4.0395 | 65.94 | -0.2433 | -0.0111 | 0.2322 | 804.5481 | 0.119267 | -362.626051 | -362.619355 | -362.618411 | -362.656834 | 25.659 | O=C1N2CC2C11CC1 | O=C1N2CC2C12CC2 | false | CC1C2CC2C12CC2 | O=C1N2CC2C12CC2 | 109.128 | 27.168 | -0.009 | 1 | 0 |
42,213 | 3.43714 | 1.24556 | 0.92484 | 4.8241 | 66.59 | -0.2799 | -0.1194 | 0.1605 | 1,167.9283 | 0.089305 | -452.763326 | -452.755329 | -452.754385 | -452.797288 | 27.071 | O=C(C#N)C1=NCCO1 | N#CC(=O)C1=NCCO1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 124.099 | 28.874 | -0.49222 | 4 | 0 |
88,034 | 2.37638 | 1.35249 | 1.0723 | 1.9259 | 78.29 | -0.2506 | 0.0118 | 0.2623 | 1,192.7355 | 0.145713 | -401.863101 | -401.854111 | -401.853166 | -401.896985 | 33.361 | CC1NC11COC1C#C | C#CC1OCC12NC2C | false | CCC1CCC12CC2C | C1NC12COC2 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
3,528 | 7.16856 | 2.31425 | 2.23905 | 1.7171 | 64.7 | -0.2285 | 0.0805 | 0.3091 | 657.4435 | 0.137874 | -288.540318 | -288.534565 | -288.533621 | -288.569461 | 22.896 | CC1C2C3CN2C13 | CC1C2C3CN2C13 | true | CC1C2C3CC2C13 | C1C2C3CN2C13 | 95.145 | 26.936 | 0.3187 | 1 | 0 |
91,437 | 3.0106 | 1.30658 | 1.06297 | 3.5498 | 74.08 | -0.247 | 0.0194 | 0.2664 | 1,151.0694 | 0.147406 | -439.073045 | -439.064746 | -439.063801 | -439.106717 | 30.456 | CC1OC2CN(C=O)C12 | CC1OC2CN(C=O)C12 | true | CCC1CC2CC(C)C12 | C1OC2CNC12 | 127.143 | 30.893 | -0.3857 | 2 | 0 |
15,559 | 3.36703 | 1.83571 | 1.28934 | 3.7836 | 68.01 | -0.2445 | -0.0217 | 0.2228 | 933.607 | 0.131673 | -379.964194 | -379.956638 | -379.955694 | -379.99646 | 27.1 | CC1CN=CN1C=O | CC1CN=CN1C=O | true | CCC1CCCC1C | C1=NCCN1 | 112.132 | 30.724 | -0.1248 | 2 | 0 |
111,931 | 4.13021 | 1.26981 | 1.18102 | 1.5513 | 80.41 | -0.2145 | -0.0381 | 0.1765 | 1,096.6937 | 0.147473 | -401.805608 | -401.798039 | -401.797094 | -401.837716 | 29.471 | COC1C=C2CN3C1C23 | COC1C=C2CN3C2C13 | false | CCC1CC2CC3C1C23 | C1=C2CN3C(C1)C23 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
85,815 | 1.9367 | 1.4164 | 1.31898 | 0.6119 | 91.16 | -0.2519 | 0.0556 | 0.3075 | 1,210.2009 | 0.20326 | -351.125209 | -351.11488 | -351.113936 | -351.159534 | 39.745 | CC1CC(C)(C#C)C1C | C#CC1(C)CC(C)C1C | false | CCC1(C)CC(C)C1C | C1CCC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
124,619 | 2.69321 | 1.36225 | 1.12872 | 2.3697 | 71.72 | -0.2419 | -0.039 | 0.2029 | 1,138.1935 | 0.134806 | -451.291565 | -451.282763 | -451.281819 | -451.326083 | 31.831 | CC(C)N1N=NOC1=N | CC(C)n1nnoc1=N | false | CC(C)C1CCCC1C | N=c1[nH]nno1 | 128.135 | 28.5277 | -0.06853 | 5 | 1 |
69,020 | 2.99269 | 1.35296 | 1.10658 | 1.4066 | 68.7 | -0.2679 | -0.0558 | 0.2121 | 1,074.0392 | 0.098466 | -436.676579 | -436.668319 | -436.667375 | -436.709627 | 29.842 | CC12OC1(CC2=O)C#N | CC12OC1(C#N)CC2=O | false | CCC12CC(C)C1(C)C2 | O=C1CC2OC12 | 123.111 | 27.458 | 0.01048 | 3 | 0 |
29,021 | 3.30883 | 1.53661 | 1.04931 | 4.0617 | 74.79 | -0.2511 | -0.0809 | 0.1703 | 1,047.4664 | 0.103358 | -436.775147 | -436.768409 | -436.767465 | -436.806317 | 25.939 | OC1=NC=CC=C1C=O | O=Cc1cccnc1O | false | CCC1CCCCC1C | c1ccncc1 | 123.111 | 31.2893 | 0.5997 | 3 | 1 |
36,342 | 5.34398 | 0.79559 | 0.75883 | 1.5196 | 78.6 | -0.246 | 0.0476 | 0.2936 | 1,494.2716 | 0.146159 | -401.857913 | -401.849021 | -401.848076 | -401.892272 | 32.6 | C#CCC1NC11COC1 | C#CCC1NC12COC2 | false | CCCC1CC12CCC2 | C1NC12COC2 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
47,840 | 2.58097 | 1.59228 | 1.0954 | 4.2099 | 70.25 | -0.2576 | -0.0234 | 0.2342 | 1,082.7661 | 0.13726 | -458.982089 | -458.974376 | -458.973432 | -459.01454 | 29.374 | O=C1CC=CCOCO1 | O=C1CC=CCOCO1 | true | CC1CCCCCCC1 | O=C1CC=CCOCO1 | 128.127 | 30.668 | 0.4636 | 3 | 0 |
93,326 | 2.05217 | 1.66018 | 1.14149 | 3.4907 | 74.11 | -0.239 | -0.0277 | 0.2113 | 1,102.9927 | 0.134235 | -421.815975 | -421.807105 | -421.80616 | -421.849692 | 33.07 | OC1CCC(=O)C1C#C | C#CC1C(=O)CCC1O | false | CCC1C(C)CCC1C | O=C1CCCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
118,390 | 3.02259 | 0.79114 | 0.66151 | 5.1555 | 80.75 | -0.2639 | -0.0392 | 0.2247 | 1,701.7695 | 0.16815 | -403.180302 | -403.169642 | -403.168698 | -403.217573 | 36.404 | CCCC(CC#N)C=O | CCCC(C=O)CC#N | false | CCCC(CC)CCC | 125.171 | 34.692 | 1.51528 | 2 | 0 | |
57,267 | 2.18005 | 1.42512 | 1.29054 | 3.0745 | 78.64 | -0.2902 | 0.0167 | 0.307 | 1,132.0442 | 0.168391 | -403.15289 | -403.142934 | -403.14199 | -403.187087 | 37.685 | CC(O)(C#N)C1(C)CC1 | CC(O)(C#N)C1(C)CC1 | true | CCC(C)(C)C1(C)CC1 | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
8,471 | 3.0116 | 2.12165 | 1.59602 | 2.4822 | 63.6 | -0.257 | 0.0189 | 0.2759 | 839.1533 | 0.117274 | -399.76935 | -399.761663 | -399.760719 | -399.800936 | 28.888 | CC12CC1(O)C(=N)O2 | CC12CC1(O)C(=N)O2 | true | CC1CC2(C)CC12C | N=C1OC2CC12 | 113.116 | 26.7835 | -0.11263 | 3 | 2 |
60,321 | 3.73028 | 0.76276 | 0.66689 | 2.0241 | 77.7 | -0.2687 | -0.0299 | 0.2388 | 1,655.7664 | 0.144382 | -439.051411 | -439.041166 | -439.040222 | -439.087465 | 36.476 | CC(O)COC(=N)C#C | C#CC(=N)OCC(C)O | false | CCC(C)CCC(C)C | 127.143 | 34.1925 | -0.00573 | 3 | 2 | |
50,907 | 2.34262 | 1.1427 | 0.80271 | 1.891 | 73.71 | -0.2724 | 0.0106 | 0.283 | 1,375.9499 | 0.121109 | -437.807737 | -437.798313 | -437.797369 | -437.843455 | 32.56 | N=COC(C#C)C1CO1 | C#CC(OC=N)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 125.127 | 32.2297 | 0.01067 | 3 | 1 |
14,008 | 4.47285 | 1.254 | 1.16796 | 3.4788 | 74.31 | -0.2428 | -0.0152 | 0.2275 | 1,076.6898 | 0.153267 | -347.792638 | -347.784832 | -347.783888 | -347.825159 | 29.058 | O=CC1CC11CCC1 | O=CC1CC12CCC2 | false | CCC1CC12CCC2 | C1CC2(C1)CC2 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
115,254 | 5.0864 | 0.84601 | 0.76739 | 1.0969 | 89.35 | -0.2298 | -0.0253 | 0.2045 | 1,509.0688 | 0.157621 | -385.871456 | -385.86213 | -385.861186 | -385.906037 | 34.184 | CCC1OCC(=C1)C#C | C#CC1=CC(CC)OC1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
94,769 | 3.92602 | 1.17908 | 1.04632 | 4.9755 | 69.54 | -0.2583 | 0.0092 | 0.2675 | 1,127.1275 | 0.124562 | -437.873819 | -437.865827 | -437.864883 | -437.906387 | 30.096 | OC1COC2(CC12)C#N | N#CC12CC1C(O)CO2 | false | CCC12CCC(C)C1C2 | C1CC2CC2O1 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
34,767 | 2.19336 | 1.92353 | 1.26963 | 4.0695 | 74.61 | -0.2517 | 0.0001 | 0.2518 | 988.1921 | 0.112245 | -379.592708 | -379.584841 | -379.583897 | -379.625087 | 29.645 | C#CC1C2CC(C#N)N12 | C#CC1C2CC(C#N)N12 | true | CCC1CC2C(CC)C12 | C1CN2CC12 | 118.139 | 32.266 | -0.03172 | 2 | 0 |
25,051 | 5.83301 | 1.03925 | 0.88209 | 5.1537 | 79.53 | -0.2335 | -0.068 | 0.1654 | 1,205.2825 | 0.090535 | -415.640804 | -415.633488 | -415.632544 | -415.672792 | 27.55 | O=C1NC=C(C=N1)C#C | C#Cc1cnc(=O)[nH]c1 | false | CCC1CCC(C)CC1 | O=c1nccc[nH]1 | 120.111 | 32.7927 | -0.2488 | 2 | 1 |
125,420 | 3.04591 | 1.48993 | 1.00926 | 5.4813 | 74.38 | -0.2309 | -0.0791 | 0.1518 | 1,116.2176 | 0.112393 | -450.109259 | -450.101041 | -450.100097 | -450.142594 | 30.685 | CC1=NC(=N)ON=C1N | Cc1nc(=N)onc1N | false | CC1CCC(C)C(C)C1 | N=c1nccno1 | 126.119 | 29.3021 | -0.56031 | 5 | 2 |
9,340 | 5.30389 | 0.91171 | 0.81601 | 1.7601 | 65.43 | -0.2726 | 0.0118 | 0.2844 | 1,412.4566 | 0.15159 | -422.113795 | -422.104185 | -422.10324 | -422.149942 | 32.581 | CCC(=O)OCCO | CCC(=O)OCCO | true | CCCCC(C)CC | 118.132 | 28.3358 | -0.0681 | 3 | 1 | |
65,024 | 2.62844 | 1.31816 | 1.13627 | 0.0752 | 91.78 | -0.254 | 0.0806 | 0.3347 | 1,250.0499 | 0.228906 | -352.336064 | -352.326543 | -352.325599 | -352.369881 | 38.374 | CC1(CC1)C1(C)CCC1 | CC1(C2(C)CC2)CCC1 | false | CC1(C2(C)CC2)CCC1 | C1CC(C2CC2)C1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
14,225 | 4.67583 | 1.70099 | 1.50051 | 1.8914 | 71.27 | -0.2414 | 0.0812 | 0.3225 | 891.5206 | 0.154121 | -347.753617 | -347.746461 | -347.745517 | -347.784391 | 28.772 | CC12CC3C1C2C3O | CC12CC3C(O)C1C32 | false | CC1C2CC3(C)C1C23 | C1C2CC3C1C23 | 110.156 | 29.2008 | 0.6331 | 1 | 1 |
130,855 | 4.09293 | 1.24953 | 0.96913 | 7.7467 | 72.64 | -0.2521 | -0.0489 | 0.2032 | 1,134.6205 | 0.102137 | -432.834032 | -432.826871 | -432.825927 | -432.866143 | 25.766 | O=CC1=C2CCN2N=N1 | O=Cc1nnn2c1CC2 | false | CCC1CCC2CCC12 | c1nnn2c1CC2 | 123.115 | 29.1135 | -0.3533 | 4 | 0 |
28,939 | 2.95519 | 1.29032 | 1.02221 | 3.473 | 74.98 | -0.2297 | -0.0011 | 0.2286 | 1,154.2535 | 0.125641 | -396.976573 | -396.968245 | -396.967301 | -397.010287 | 29.752 | CC1=CN=CN1CC#N | Cc1cncn1CC#N | false | CCCC1CCCC1C | c1c[nH]cn1 | 121.143 | 32.577 | 0.7151 | 3 | 0 |
98,165 | 2.3819 | 1.14176 | 1.12191 | 3.1201 | 75.79 | -0.242 | 0.013 | 0.2549 | 1,248.2562 | 0.143686 | -439.081586 | -439.070819 | -439.069874 | -439.117635 | 38.125 | CNC(=O)C(C)(O)C#C | C#CC(C)(O)C(=O)NC | false | CCC(C)C(C)(C)CC | 127.143 | 33.5235 | -0.8834 | 2 | 2 | |
47,114 | 2.6135 | 1.82941 | 1.29901 | 3.1626 | 66.76 | -0.2633 | 0.0053 | 0.2687 | 974.6309 | 0.138746 | -459.016596 | -459.009444 | -459.0085 | -459.048816 | 27.099 | O=C1OCC2OCCC12 | O=C1OCC2OCCC12 | true | CC1CCC2CCCC12 | O=C1OCC2OCCC12 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
39,941 | 2.96856 | 1.59818 | 1.24892 | 1.3672 | 81.83 | -0.2235 | 0.014 | 0.2376 | 1,045.6831 | 0.161752 | -382.021145 | -382.01375 | -382.012806 | -382.052918 | 29.948 | C1NC11C=CCN2CC12 | C1=CC2(CN2)C2CN2C1 | false | C1CC2CC2C2(C1)CC2 | C1=CC2(CN2)C2CN2C1 | 122.171 | 35.2347 | -0.4176 | 2 | 1 |
45,665 | 3.24837 | 1.81897 | 1.43236 | 4.0852 | 66.75 | -0.2533 | -0.0464 | 0.2069 | 872.7772 | 0.101257 | -436.610329 | -436.603984 | -436.60304 | -436.641011 | 25.502 | O=C1CN=C2OC3C2C13 | O=C1CN=C2OC3C1C23 | false | CC1CCC2CC3C1C23 | O=C1CN=C2OC3C1C23 | 123.111 | 29.162 | -0.3876 | 3 | 0 |
78,690 | 4.06423 | 1.21882 | 1.12035 | 2.1968 | 79.43 | -0.2366 | 0.08 | 0.3167 | 1,168.582 | 0.170009 | -403.057817 | -403.049539 | -403.048595 | -403.090003 | 33.204 | CC1C2C3N1C2C3(C)O | CC1C2C3N1C2C3(C)O | true | CC1C2C3C1C2C3(C)C | C1C2C3CN2C13 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
71,561 | 2.9587 | 1.64601 | 1.47583 | 3.279 | 78.94 | -0.2289 | -0.0011 | 0.2278 | 977.2866 | 0.160662 | -385.882397 | -385.87514 | -385.874196 | -385.913649 | 29.805 | CC12CC3C1CC2C3=O | CC12CC3C(=O)C1CC32 | false | CC1C2CC3(C)C1CC23 | O=C1C2CC3C1CC23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
86,015 | 2.78161 | 1.14885 | 1.08258 | 0.6493 | 90.54 | -0.2427 | 0.015 | 0.2577 | 1,276.793 | 0.180987 | -349.940977 | -349.931476 | -349.930532 | -349.974884 | 36.749 | CC1CC(C)(C=C1)C#C | C#CC1(C)C=CC(C)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
26,032 | 3.14991 | 1.26066 | 0.99859 | 1.1082 | 75.74 | -0.2426 | 0.0006 | 0.2432 | 1,184.4984 | 0.12376 | -400.747765 | -400.739339 | -400.738395 | -400.781766 | 30.766 | CC(C#C)C1=NC=CO1 | C#CC(C)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 121.139 | 33.751 | 1.4113 | 2 | 0 |
118,619 | 2.82455 | 0.76014 | 0.62587 | 3.0433 | 73.5 | -0.264 | -0.0384 | 0.2255 | 1,713.9021 | 0.144824 | -439.100227 | -439.089772 | -439.088828 | -439.137361 | 35.072 | OCCC(CC=O)C#N | N#CC(CC=O)CCO | false | CCCC(CC)CCC | 127.143 | 31.4868 | 0.09758 | 3 | 1 | |
93,362 | 2.35992 | 1.77612 | 1.36414 | 4.67 | 74.79 | -0.2396 | 0.0449 | 0.2846 | 1,016.4052 | 0.161948 | -419.229462 | -419.22147 | -419.220526 | -419.261815 | 31.225 | CC1CNC(=O)N2CC12 | CC1CNC(=O)N2CC12 | true | CC1CCC(C)C2CC12 | O=C1NCCC2CN12 | 126.159 | 33.0567 | 0.0299 | 1 | 1 |
124,561 | 4.15483 | 0.92556 | 0.82315 | 4.161 | 78.35 | -0.2669 | -0.0342 | 0.2327 | 1,424.6241 | 0.158243 | -419.201526 | -419.19249 | -419.191546 | -419.23622 | 32.908 | CC(C)CC1=CN=NO1 | CC(C)Cc1cnno1 | false | CC(C)CC1CCCC1 | c1conn1 | 126.159 | 32.84 | 1.2681 | 3 | 0 |
61,164 | 2.89692 | 0.94288 | 0.86559 | 5.0198 | 82.71 | -0.2822 | 0.0313 | 0.3134 | 1,449.5462 | 0.191118 | -404.372266 | -404.361326 | -404.360381 | -404.408021 | 40.434 | CC(C)(C)C(O)CC#N | CC(C)(C)C(O)CC#N | true | CCCC(C)C(C)(C)C | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
21,123 | 5.40908 | 1.6109 | 1.25079 | 1.1657 | 66.94 | -0.2554 | -0.0602 | 0.1952 | 908.5936 | 0.095797 | -394.753027 | -394.746096 | -394.745152 | -394.78468 | 24.49 | CN=C1C=NOC=N1 | CN=c1cnocn1 | false | CCC1CCCCC1 | N=c1cnocn1 | 111.104 | 25.785 | -0.3999 | 4 | 0 |
62,252 | 3.56286 | 0.6828 | 0.59262 | 3.604 | 66.71 | -0.2678 | -0.0384 | 0.2294 | 1,756.9216 | 0.120301 | -475.013775 | -475.00357 | -475.002626 | -475.050978 | 33.57 | OC(COCC=O)C#N | N#CC(O)COCC=O | false | CCCCCC(C)CC | 129.115 | 28.5028 | -0.91362 | 4 | 1 | |
66,772 | 2.5036 | 2.17513 | 1.78189 | 1.2162 | 72.95 | -0.245 | 0.0785 | 0.3236 | 869.0931 | 0.14972 | -401.898303 | -401.891545 | -401.890601 | -401.929099 | 27.636 | CC12C3COC1C1C3N21 | CC12C3COC1C1C3N12 | false | CC12C3CCC1C1C3C12 | C1OC2C3C1C1C2N31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
63,374 | 2.75972 | 1.22585 | 1.15639 | 1.2129 | 87.49 | -0.2438 | 0.0156 | 0.2595 | 1,244.1668 | 0.203693 | -388.315055 | -388.305077 | -388.304133 | -388.348833 | 39.269 | CC1(C)CC(C)(O)C=C1 | CC1(C)C=CC(C)(O)C1 | false | CC1(C)CCC(C)(C)C1 | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
49,895 | 2.70465 | 1.45168 | 1.01862 | 4.6515 | 68.87 | -0.2219 | -0.039 | 0.1829 | 1,110.5618 | 0.11348 | -454.003789 | -453.995711 | -453.994767 | -454.037732 | 29.298 | O=CC1NC(=O)NC=C1 | O=CC1C=CNC(=O)N1 | false | CCC1CCCC(C)C1 | O=C1NC=CCN1 | 126.115 | 30.6594 | -0.6196 | 2 | 2 |
24,511 | 4.11657 | 1.73321 | 1.21968 | 2.8107 | 71.62 | -0.2519 | -0.0533 | 0.1986 | 915.2698 | 0.09389 | -415.67856 | -415.672899 | -415.671955 | -415.70855 | 22.583 | O1C=CC2=C1C=NC=N2 | c1ncc2occc2n1 | false | C1CCC2CCCC2C1 | c1ncc2occc2n1 | 120.111 | 31.804 | 1.2228 | 3 | 0 |
36,037 | 4.05453 | 1.03705 | 0.92343 | 1.912 | 76.79 | -0.2485 | 0.0452 | 0.2937 | 1,280.1958 | 0.146044 | -401.860426 | -401.851486 | -401.850542 | -401.894432 | 33.262 | C#CCC1(CO1)C1CN1 | C#CCC1(C2CN2)CO1 | false | CCCC1(C2CC2)CC1 | C1NC1C1CO1 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
49,489 | 2.21012 | 1.47705 | 1.05213 | 2.9249 | 81.36 | -0.2472 | -0.0316 | 0.2156 | 1,160.2229 | 0.134955 | -384.611071 | -384.60297 | -384.602026 | -384.644146 | 30.959 | O=CC1C2CC1(C2)C#C | C#CC12CC(C1)C2C=O | false | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
18,854 | 3.87599 | 2.31279 | 1.94398 | 3.3125 | 60.57 | -0.2429 | -0.0044 | 0.2385 | 708.1986 | 0.108716 | -382.525499 | -382.519752 | -382.518808 | -382.555307 | 22.799 | O=C1C2C3OCC1C23 | O=C1C2COC3C1C23 | false | CC1C2CCC3C1C23 | O=C1C2COC3C1C23 | 110.112 | 25.217 | -0.1699 | 2 | 0 |
103,635 | 2.13632 | 1.22496 | 1.16275 | 1.568 | 88.46 | -0.2367 | 0.0772 | 0.3138 | 1,325.7426 | 0.22658 | -389.497598 | -389.486721 | -389.485777 | -389.533349 | 40.815 | CCC1(C)OC(C)C1C | CCC1(C)OC(C)C1C | true | CCC1(C)CC(C)C1C | C1COC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
122,173 | 3.38109 | 0.79353 | 0.72479 | 1.6874 | 76.84 | -0.2385 | 0.0767 | 0.3152 | 1,651.1936 | 0.179306 | -461.331476 | -461.320934 | -461.31999 | -461.367652 | 38.186 | CCOCC1(O)CC1O | CCOCC1(O)CC1O | true | CCCCC1(C)CC1C | C1CC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
122,473 | 3.61192 | 0.70498 | 0.63138 | 1.1452 | 79.7 | -0.2549 | 0.0192 | 0.274 | 1,781.0503 | 0.155838 | -422.954775 | -422.944687 | -422.943743 | -422.991034 | 35.342 | COCCC1OC1C#C | C#CC1OC1CCOC | false | CCCCC1CC1CC | C1CO1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
56,228 | 4.96495 | 0.62648 | 0.56401 | 4.3526 | 73.62 | -0.2524 | -0.0182 | 0.2342 | 1,936.1344 | 0.154694 | -460.22687 | -460.215836 | -460.214892 | -460.266194 | 36.232 | CC(=O)CCOC(C)=O | CC(=O)CCOC(C)=O | true | CC(C)CCCC(C)C | 130.143 | 31.931 | 0.5286 | 3 | 0 | |
31,394 | 3.05928 | 1.37731 | 0.95536 | 4.9192 | 61.85 | -0.2797 | -0.0646 | 0.2151 | 1,121.7258 | 0.089241 | -489.922768 | -489.915072 | -489.914128 | -489.956061 | 26.982 | OCC1=NC(=O)N=CO1 | O=c1ncoc(CO)n1 | false | CCC1CCCC(C)C1 | O=c1ncocn1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
7,896 | 3.54177 | 1.66624 | 1.1808 | 4.641 | 65.46 | -0.231 | -0.0866 | 0.1445 | 990.9672 | 0.129543 | -383.785503 | -383.77784 | -383.776896 | -383.817657 | 28.351 | CC1CC(=O)C(=O)C1 | CC1CC(=O)C(=O)C1 | true | CC1CC(C)C(C)C1 | O=C1CCCC1=O | 112.128 | 28.412 | 0.5545 | 2 | 0 |
20,070 | 4.81679 | 1.32129 | 1.11784 | 0.9938 | 78.76 | -0.2298 | 0.0804 | 0.3102 | 1,121.4369 | 0.190649 | -329.11225 | -329.104211 | -329.103267 | -329.147232 | 29.948 | C1CN1C1CCCC1 | C1CCC(N2CC2)C1 | false | C1CCC(C2CC2)C1 | C1CCC(N2CC2)C1 | 111.188 | 33.829 | 1.2446 | 1 | 0 |
7,351 | 4.07345 | 1.10094 | 0.95592 | 1.859 | 72.4 | -0.2618 | 0.0196 | 0.2814 | 1,309.1892 | 0.174457 | -386.192824 | -386.182764 | -386.181819 | -386.22903 | 34.724 | CCOC(=O)C(C)C | CCOC(=O)C(C)C | true | CCCC(C)C(C)C | 116.16 | 31.471 | 1.2055 | 2 | 0 | |
103,024 | 2.28009 | 1.75435 | 1.19703 | 4.1324 | 80.14 | -0.2499 | 0.0094 | 0.2592 | 1,087.5397 | 0.159998 | -382.001278 | -381.992951 | -381.992007 | -382.034288 | 31.876 | CCC1(C#N)C2CN1C2 | CCC1(C#N)C2CN1C2 | true | CCC1(CC)C2CC1C2 | C1C2CN1C2 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
25,556 | 3.76612 | 0.939 | 0.89222 | 1.9389 | 77.5 | -0.2131 | 0.019 | 0.2321 | 1,343.431 | 0.137519 | -418.03745 | -418.029019 | -418.028075 | -418.072116 | 30.335 | N=COCC1=CC=CN1 | N=COCc1ccc[nH]1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 124.143 | 34.3654 | 1.13837 | 2 | 2 |
30,269 | 3.74152 | 1.39736 | 1.18128 | 2.787 | 73.8 | -0.2184 | 0.0312 | 0.2497 | 1,045.2449 | 0.13958 | -418.051839 | -418.044699 | -418.043755 | -418.083507 | 28.027 | OC1CN2C=CN=C2C1 | OC1Cc2nccn2C1 | false | CC1CC2CCCC2C1 | c1cn2c(n1)CCC2 | 124.143 | 31.9378 | -0.1999 | 3 | 1 |
104,998 | 2.3507 | 1.247 | 1.03382 | 1.3155 | 83.85 | -0.266 | 0.0329 | 0.2989 | 1,278.5918 | 0.179751 | -387.041409 | -387.031152 | -387.030208 | -387.076608 | 38.487 | CCC1(CC1)C(O)C#C | C#CC(O)C1(CC)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
48,420 | 2.21519 | 1.58488 | 1.22513 | 3.312 | 74.23 | -0.266 | -0.0505 | 0.2155 | 1,057.9446 | 0.124065 | -400.780905 | -400.772706 | -400.771762 | -400.814199 | 29.94 | O=CC1(CC=CC1)C#N | N#CC1(C=O)CC=CC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
23,795 | 4.1354 | 1.89425 | 1.29916 | 1.9587 | 57.86 | -0.2444 | -0.0832 | 0.1612 | 822.4005 | 0.073116 | -434.840291 | -434.834274 | -434.833329 | -434.870602 | 22.587 | FC1=CC(=N)NN=N1 | N=c1cc(F)nn[nH]1 | false | CC1CCCC(C)C1 | N=c1ccnn[nH]1 | 114.083 | 22.1954 | -0.57673 | 3 | 2 |
23,904 | 4.55804 | 0.87321 | 0.84996 | 3.3213 | 55.53 | -0.289 | 0.0132 | 0.3022 | 1,340.073 | 0.09051 | -492.943469 | -492.935081 | -492.934137 | -492.978068 | 28.378 | CCC#CC(F)(F)F | CCC#CC(F)(F)F | true | CCCCC(C)(C)C | 122.089 | 24.122 | 1.9621 | 0 | 0 | |
125,925 | 3.80116 | 1.34888 | 1.14073 | 4.2142 | 74.16 | -0.2191 | 0.005 | 0.2241 | 1,080.1052 | 0.138599 | -418.003908 | -417.996636 | -417.995691 | -418.035635 | 28.65 | CC1CC2=CON=C2N1 | CC1Cc2conc2N1 | false | CC1CC2CCCC2C1 | c1onc2c1CCN2 | 124.143 | 33.2917 | 1.0311 | 3 | 1 |
27,528 | 4.35111 | 0.98128 | 0.85435 | 1.8554 | 80.65 | -0.2115 | 0.0166 | 0.2282 | 1,366.2099 | 0.148626 | -401.955554 | -401.947236 | -401.946292 | -401.98903 | 30.906 | CC1=CC(=CO1)C1CN1 | Cc1cc(C2CN2)co1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CN2)co1 | 123.155 | 34.1887 | 1.23232 | 2 | 1 |
122,876 | 3.27286 | 0.73738 | 0.70899 | 2.418 | 79.41 | -0.2629 | 0.0552 | 0.3181 | 1,732.7512 | 0.202051 | -462.55694 | -462.545497 | -462.544552 | -462.594367 | 41.202 | CC(C)(O)COCCO | CC(C)(O)COCCO | true | CCCCCC(C)(C)C | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
86,266 | 1.76451 | 1.65351 | 1.14489 | 5.7906 | 79.62 | -0.2414 | 0.0298 | 0.2713 | 1,185.6964 | 0.171003 | -399.322888 | -399.31285 | -399.311906 | -399.357447 | 37.13 | CC1CC(N)C1(N)C#N | CC1CC(N)C1(N)C#N | true | CCC1(C)C(C)CC1C | C1CCC1 | 125.175 | 34.2878 | -0.42542 | 3 | 2 |
112,586 | 3.14577 | 0.91928 | 0.8388 | 1.1424 | 85.32 | -0.2542 | 0.0332 | 0.2875 | 1,483.7963 | 0.179809 | -387.050601 | -387.04054 | -387.039596 | -387.085549 | 37.897 | CCC1CC(O)(C1)C#C | C#CC1(O)CC(CC)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
32,295 | 3.13071 | 1.44889 | 1.01476 | 4.0317 | 79.61 | -0.1979 | -0.0411 | 0.1568 | 1,132.8049 | 0.125453 | -437.936283 | -437.928239 | -437.927295 | -437.969146 | 29.933 | CNC1=CC=COC1=O | CNc1cccoc1=O | false | CCC1CCCCC1C | O=c1cccco1 | 125.127 | 34.5247 | 0.6815 | 3 | 1 |
34,117 | 3.6875 | 1.48301 | 1.397 | 0.3511 | 71.34 | -0.2432 | 0.0123 | 0.2554 | 941.4222 | 0.112489 | -420.532771 | -420.526157 | -420.525213 | -420.563616 | 27.142 | C#CC12CC3OC1C3O2 | C#CC12CC3OC1C3O2 | true | CCC12CC3CC1C3C2 | C1C2OC3C1OC23 | 122.123 | 29.715 | -0.0717 | 2 | 0 |
3,182 | 4.29399 | 2.38117 | 1.9189 | 0.9863 | 67.74 | -0.2185 | 0.0929 | 0.3114 | 748.7238 | 0.159426 | -289.794194 | -289.786894 | -289.78595 | -289.825221 | 28.063 | CC1(CC1)N1CC1 | CC1(N2CC2)CC1 | false | CC1(C2CC2)CC1 | C1CC1N1CC1 | 97.161 | 29.212 | 0.8545 | 1 | 0 |
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