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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
31,453 | 4.68769 | 0.91112 | 0.81358 | 7.5558 | 79.47 | -0.2421 | -0.0145 | 0.2276 | 1,395.0453 | 0.126085 | -396.997111 | -396.988728 | -396.987784 | -397.031454 | 30.121 | CCC1=NC(=CN1)C#N | CCc1nc(C#N)c[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 121.143 | 32.6807 | 0.84378 | 2 | 1 |
95,035 | 2.56872 | 1.79926 | 1.27524 | 1.7149 | 77.6 | -0.2458 | 0.0244 | 0.2702 | 1,040.1122 | 0.17415 | -403.190771 | -403.183145 | -403.182201 | -403.222876 | 30.097 | CC1CCC2N=COC12 | CC1CCC2N=COC12 | true | CC1CCC2CCCC12 | C1=NC2CCCC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
35,342 | 3.8635 | 1.36953 | 1.24564 | 1.7475 | 79.98 | -0.243 | 0.0154 | 0.2584 | 1,033.3388 | 0.135214 | -384.509037 | -384.501838 | -384.500894 | -384.540347 | 29.605 | C#CC1OC23CC(C2)C13 | C#CC1OC23CC(C2)C13 | true | CCC1CC23CC(C2)C13 | C1OC23CC(C2)C13 | 120.151 | 32.651 | 0.797 | 1 | 0 |
100,134 | 3.49416 | 0.70847 | 0.68582 | 0.9239 | 95.52 | -0.2558 | 0.0599 | 0.3156 | 1,798.881 | 0.22552 | -352.335916 | -352.324306 | -352.323362 | -352.372831 | 43.094 | CCC(C)(C)CCC#C | C#CCCC(C)(C)CC | false | CCCCC(C)(C)CC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
97,900 | 5.46771 | 0.5586 | 0.522 | 5.0471 | 86.45 | -0.2575 | 0.0185 | 0.276 | 2,090.9364 | 0.158147 | -382.056732 | -382.046089 | -382.045144 | -382.094037 | 36.815 | CCC#CCC(N)C#N | CCC#CCC(N)C#N | true | CCCCCC(C)CC | 122.171 | 36.2724 | 0.64078 | 2 | 1 | |
37,831 | 2.89491 | 1.89192 | 1.67216 | 1.6465 | 78.3 | -0.22 | 0.0651 | 0.2851 | 904.3669 | 0.162407 | -381.948769 | -381.942061 | -381.941117 | -381.979639 | 28.164 | C1CC23NC4C2NC34C1 | C1CC23NC4C2NC43C1 | false | C1CC23CC4C2CC43C1 | C1CC23NC4C2NC43C1 | 122.171 | 33.1604 | -0.3949 | 2 | 2 |
32,086 | 3.06349 | 1.13325 | 0.89155 | 2.1998 | 89.74 | -0.2443 | -0.0157 | 0.2286 | 1,371.8789 | 0.17194 | -366.091655 | -366.082607 | -366.081662 | -366.126694 | 33.033 | CCC1=CC=NC(C)=C1 | CCc1ccnc(C)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 121.183 | 38.352 | 1.95242 | 1 | 0 |
41,085 | 3.33628 | 1.83127 | 1.64337 | 2.3749 | 71.41 | -0.2469 | 0.0424 | 0.2892 | 863.4757 | 0.137219 | -421.684012 | -421.677867 | -421.676923 | -421.714137 | 26.359 | C1OC23C4CC(C12)C3O4 | C1C2C3COC34C1OC24 | false | C1C2C3CCC34C1CC24 | C1C2C3COC34C1OC24 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
113,080 | 2.12522 | 1.22297 | 0.94161 | 2.8246 | 74.82 | -0.245 | 0.052 | 0.2969 | 1,348.2024 | 0.180956 | -461.340218 | -461.330068 | -461.329124 | -461.376074 | 36.666 | CCC1OC(CO)C1O | CCC1OC(CO)C1O | true | CCC1CC(CC)C1C | C1COC1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
5,208 | 9.28887 | 1.01379 | 0.91929 | 2.4298 | 74.94 | -0.2243 | -0.0248 | 0.1995 | 1,206.4975 | 0.09593 | -361.474696 | -361.467289 | -361.466345 | -361.508578 | 25.14 | CC#CC1=CN=CO1 | CC#Cc1cnco1 | false | CCCC1CCCC1 | c1cocn1 | 107.112 | 29.055 | 1.046 | 2 | 0 |
110,494 | 4.83561 | 1.07294 | 1.03568 | 0.209 | 86.98 | -0.2167 | 0.0092 | 0.2259 | 1,255.0975 | 0.183895 | -349.901289 | -349.893595 | -349.892651 | -349.933513 | 31.278 | CCC1C2C3C=CC2C13 | CCC1C2C3C=CC2C31 | false | CCC1C2C3CCC2C13 | C1=CC2C3CC2C13 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
29,971 | 4.64195 | 0.84361 | 0.7793 | 5.2769 | 76.97 | -0.2209 | -0.0119 | 0.209 | 1,464.7251 | 0.135904 | -418.055987 | -418.047079 | -418.046135 | -418.091405 | 30.775 | CN1C=NC(CC=O)=C1 | Cn1cnc(CC=O)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 124.143 | 32.976 | 0.1615 | 3 | 0 |
75,643 | 2.80477 | 1.58758 | 1.26558 | 2.6971 | 81.29 | -0.2379 | -0.0212 | 0.2167 | 1,053.5221 | 0.158951 | -385.796144 | -385.788384 | -385.78744 | -385.828224 | 30.749 | CC1C(=O)C2C3CC12C3 | CC1C(=O)C2C3CC12C3 | true | CC1C(C)C23CC(C2)C13 | O=C1CC23CC(C2)C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
561 | 9.72204 | 2.56437 | 2.11019 | 4.2072 | 52.08 | -0.2396 | 0.0265 | 0.2661 | 586.133 | 0.108991 | -286.498779 | -286.492684 | -286.49174 | -286.529456 | 20.138 | O=CN1CCC1 | O=CN1CCC1 | true | CCC1CCC1 | C1CNC1 | 85.106 | 22.254 | -0.1515 | 1 | 0 |
127,357 | 3.383 | 1.74257 | 1.15853 | 1.6844 | 73.86 | -0.2112 | -0.0007 | 0.2104 | 992.8185 | 0.116825 | -413.01308 | -413.005994 | -413.00505 | -413.044834 | 26.584 | CN1C=NC2=CNN=C12 | Cn1cnc2c[nH]nc21 | false | CC1CCC2CCCC12 | c1nc2c[nH]nc2[nH]1 | 122.131 | 32.8597 | 0.2964 | 3 | 1 |
76,439 | 3.10365 | 0.98657 | 0.94117 | 4.436 | 65.76 | -0.2509 | 0.0008 | 0.2517 | 1,289.163 | 0.13203 | -496.087957 | -496.078161 | -496.077216 | -496.122705 | 34.893 | CC1(OC=O)C(O)C1O | CC1(OC=O)C(O)C1O | true | CCCC1(C)C(C)C1C | C1CC1 | 132.115 | 27.5676 | -1.3465 | 4 | 2 |
132 | 22.23659 | 2.16652 | 2.13287 | 1.4229 | 39.92 | -0.2536 | -0.0285 | 0.225 | 550.4469 | 0.089449 | -268.282665 | -268.276602 | -268.275658 | -268.312338 | 19.422 | OCCC=O | O=CCCO | false | CCCCC | 74.079 | 17.7668 | -0.4323 | 2 | 1 | |
59,996 | 2.15935 | 1.23685 | 0.93035 | 1.1979 | 82.3 | -0.2427 | 0.0808 | 0.3235 | 1,391.3926 | 0.202632 | -425.407384 | -425.396727 | -425.395783 | -425.44339 | 38.884 | CC(C)OC(C)C1CO1 | CC(C)OC(C)C1CO1 | true | CC(C)CC(C)C1CC1 | C1CO1 | 130.187 | 35.423 | 1.1987 | 2 | 0 |
62,155 | 5.31522 | 0.53129 | 0.5048 | 0.6584 | 81.72 | -0.2519 | -0.0292 | 0.2227 | 2,100.9395 | 0.178386 | -424.250631 | -424.239678 | -424.238734 | -424.288853 | 37.117 | CC(CCC=O)CC=O | CC(CC=O)CCC=O | false | CCCCC(C)CCC | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
18,415 | 3.43438 | 1.84429 | 1.55664 | 3.0683 | 67.82 | -0.2445 | -0.0168 | 0.2277 | 840.3325 | 0.106032 | -345.357005 | -345.350027 | -345.349083 | -345.388221 | 26.692 | O=C1CC2C(C#C)C12 | C#CC1C2CC(=O)C12 | false | CCC1C2CC(C)C12 | O=C1CC2CC12 | 106.124 | 28.927 | 0.4546 | 1 | 0 |
36,580 | 2.95919 | 0.93325 | 0.77261 | 4.1196 | 75.75 | -0.2788 | 0.0073 | 0.2861 | 1,428.665 | 0.121882 | -400.706429 | -400.697264 | -400.696319 | -400.741186 | 32.769 | C#CC1(CCC#N)CO1 | C#CC1(CCC#N)CO1 | true | CCCCC1(CC)CC1 | C1CO1 | 121.139 | 32.363 | 0.69238 | 2 | 0 |
9,334 | 5.19802 | 0.93311 | 0.81059 | 4.7012 | 65.54 | -0.2343 | -0.0642 | 0.17 | 1,340.898 | 0.12948 | -417.060971 | -417.052036 | -417.051092 | -417.095395 | 30.826 | OCCNC(=N)C=O | N=C(C=O)NCCO | false | CCCCC(C)CC | 116.12 | 28.8792 | -1.25553 | 3 | 3 | |
133,884 | 3.52845 | 2.15131 | 1.86582 | 1.9576 | 77.4 | -0.2122 | 0.0881 | 0.3003 | 803.1904 | 0.152222 | -364.720374 | -364.714974 | -364.71403 | -364.74965 | 24.796 | C1N2C3C4C5CC13C2C45 | C1C2C3C2C2N4CC12C34 | false | C1C2C3C2C2C4CC12C43 | C1C2C3C2C2N4CC12C34 | 119.167 | 31.802 | 0.3187 | 1 | 0 |
122,784 | 5.42103 | 0.56625 | 0.51766 | 5.1156 | 68.5 | -0.2839 | -0.0689 | 0.215 | 1,984.5684 | 0.122095 | -475.044772 | -475.034803 | -475.033859 | -475.081552 | 32.981 | OCCCOC(=O)C#N | N#CC(=O)OCCCO | false | CCCCCC(C)CC | 129.115 | 28.2748 | -0.56442 | 4 | 1 | |
21,744 | 5.79022 | 2.4188 | 1.7061 | 6.1285 | 52.6 | -0.274 | -0.0405 | 0.2335 | 657.5523 | 0.063252 | -409.604015 | -409.599094 | -409.59815 | -409.633018 | 18.655 | O1C=CN2N=NN=C12 | c1cn2nnnc2o1 | false | C1CC2CCCC2C1 | c1cn2nnnc2o1 | 110.076 | 23.048 | -0.2827 | 5 | 0 |
79,613 | 2.21557 | 1.89652 | 1.45118 | 3.0125 | 75.38 | -0.223 | -0.0313 | 0.1917 | 981.08 | 0.14856 | -401.91047 | -401.902861 | -401.901917 | -401.942419 | 29.986 | CN1C2C3CC3C(=O)C12 | CN1C2C(=O)C3CC3C21 | false | CC1C2CC2C2C(C)C12 | O=C1C2CC2C2NC12 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
100,700 | 3.13011 | 0.76593 | 0.65153 | 0.8889 | 84.63 | -0.2418 | 0.0372 | 0.279 | 1,790.5019 | 0.178213 | -424.199836 | -424.187966 | -424.187021 | -424.240285 | 40.648 | CCC(O)C(O)C#CC | CC#CC(O)C(O)CC | false | CCCC(C)C(C)CC | 128.171 | 35.7546 | 0.1415 | 2 | 2 | |
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 |
5,322 | 4.54867 | 1.44401 | 1.31946 | 4.7112 | 66.26 | -0.2275 | 0.0242 | 0.2517 | 962.5211 | 0.132056 | -379.961449 | -379.953825 | -379.95288 | -379.993903 | 28.296 | CC(O)C1=CNC=N1 | CC(O)c1c[nH]cn1 | false | CC(C)C1CCCC1 | c1c[nH]cn1 | 112.132 | 29.2215 | 0.463 | 2 | 2 |
61,659 | 4.10567 | 0.80593 | 0.7079 | 2.9607 | 76.51 | -0.2476 | 0.0213 | 0.2688 | 1,554.5065 | 0.158718 | -419.181203 | -419.171724 | -419.170779 | -419.216654 | 33.603 | CC(NC1COC1)C#N | CC(C#N)NC1COC1 | false | CCC(C)CC1CCC1 | C1COC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
129,930 | 3.14463 | 1.29022 | 0.99204 | 4.0941 | 71.57 | -0.2082 | 0.0105 | 0.2186 | 1,141.2638 | 0.114942 | -413.019512 | -413.011275 | -413.010331 | -413.052709 | 30.209 | NC1=CNN=C1CC#N | N#CCc1n[nH]cc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 122.131 | 32.3171 | 0.05798 | 3 | 2 |
82,524 | 2.27319 | 1.61528 | 1.36456 | 2.5534 | 78.96 | -0.2251 | 0.0676 | 0.2928 | 1,065.9409 | 0.170384 | -403.087424 | -403.078596 | -403.077651 | -403.120374 | 34.238 | CC12C(O)C1CC21CN1 | CC12C(O)C1CC21CN1 | true | CC1C2CC3(CC3)C12C | C1C2CC3(CN3)C12 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
30,957 | 2.46897 | 1.35657 | 0.9194 | 5.7087 | 72.82 | -0.1952 | 0.0364 | 0.2316 | 1,257.0749 | 0.135841 | -455.196859 | -455.187686 | -455.186742 | -455.231092 | 32.851 | CNC1=C(C)OC(=O)N1 | CNc1[nH]c(=O)oc1C | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 128.131 | 33.6124 | 0.31802 | 3 | 2 |
39,592 | 3.50711 | 1.54984 | 1.12364 | 3.4713 | 79.18 | -0.2141 | -0.0013 | 0.2129 | 1,066.034 | 0.151893 | -398.167262 | -398.160087 | -398.159143 | -398.198953 | 27.857 | C1N=CN2CCCN=C12 | C1=NCC2=NCCCN12 | false | C1CCC2CCCC2C1 | C1=NCC2=NCCCN12 | 123.159 | 36.984 | 0.1325 | 3 | 0 |
24,179 | 4.14056 | 1.74254 | 1.22641 | 1.7745 | 77.8 | -0.2231 | -0.0426 | 0.1805 | 925.8068 | 0.106106 | -395.807801 | -395.801999 | -395.801055 | -395.837855 | 23.466 | C1=CN2C=NC=CC2=N1 | c1cc2nccn2cn1 | false | C1CCC2CCCC2C1 | c1cc2nccn2cn1 | 119.127 | 32.987 | 0.7293 | 3 | 0 |
105,687 | 2.93358 | 0.90955 | 0.79273 | 4.3628 | 80.54 | -0.2434 | 0.0379 | 0.2813 | 1,516.0788 | 0.182484 | -420.413312 | -420.403382 | -420.402438 | -420.449291 | 35.862 | CCC1(CNC=O)CN1 | CCC1(CNC=O)CN1 | true | CCCCC1(CC)CC1 | C1CN1 | 128.175 | 35.0914 | -0.5156 | 2 | 2 |
125,758 | 4.62722 | 0.82469 | 0.70916 | 2.5187 | 70.79 | -0.2757 | -0.0143 | 0.2614 | 1,548.4039 | 0.135144 | -455.156653 | -455.147482 | -455.146538 | -455.191985 | 31.712 | CC1=NOC(CCO)=N1 | Cc1noc(CCO)n1 | false | CCCC1CCC(C)C1 | c1ncon1 | 128.131 | 29.8248 | -0.08718 | 4 | 1 |
9,275 | 3.74443 | 0.93077 | 0.78583 | 4.4246 | 65.27 | -0.2726 | 0.0379 | 0.3104 | 1,385.8509 | 0.140694 | -401.007408 | -400.998097 | -400.997153 | -401.042033 | 32.499 | OCC(O)CCC#N | N#CCCC(O)CO | false | CCCCC(C)CC | 115.132 | 27.9396 | -0.35662 | 3 | 2 | |
16,211 | 3.13853 | 2.24466 | 1.49821 | 0.9952 | 65.11 | -0.2245 | -0.0329 | 0.1915 | 841.6172 | 0.132854 | -379.909517 | -379.902518 | -379.901574 | -379.94087 | 26.435 | O=C1CNCC11CN1 | O=C1CNCC12CN2 | false | CC1CCCC12CC2 | O=C1CNCC12CN2 | 112.132 | 28.6104 | -1.4993 | 3 | 2 |
88,640 | 2.99914 | 1.25278 | 1.0869 | 3.7188 | 76.61 | -0.2563 | 0.0329 | 0.2892 | 1,174.1407 | 0.159915 | -419.178901 | -419.170343 | -419.169399 | -419.212656 | 32.218 | CC1NC1C1CC(=N)O1 | CC1NC1C1CC(=N)O1 | true | CC1CC(C2CC2C)C1 | N=C1CC(C2CN2)O1 | 126.159 | 33.6024 | 0.11287 | 3 | 2 |
106,681 | 2.68652 | 1.19158 | 1.03495 | 1.8191 | 79.24 | -0.2214 | 0.0608 | 0.2822 | 1,271.352 | 0.181046 | -424.197723 | -424.188188 | -424.187244 | -424.231942 | 36.418 | CCC12CC1(O)C(O)C2 | CCC12CC(O)C1(O)C2 | false | CCC12CC(C)C1(C)C2 | C1CC2CC12 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
25,924 | 2.81185 | 1.63376 | 1.04111 | 2.3968 | 73.51 | -0.1999 | -0.0317 | 0.1682 | 1,092.4279 | 0.125329 | -434.140432 | -434.13222 | -434.131276 | -434.173134 | 31.074 | CC(=O)N1C=CN=C1N | CC(=O)n1ccnc1N | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 125.131 | 32.9399 | 0.1254 | 4 | 1 |
100,389 | 2.43014 | 1.06342 | 0.8993 | 3.6359 | 79.36 | -0.2465 | -0.0362 | 0.2102 | 1,392.649 | 0.177943 | -424.249968 | -424.238967 | -424.238023 | -424.287095 | 38.287 | CCC(C)(CC=O)C=O | CCC(C)(C=O)CC=O | false | CCCC(C)(CC)CC | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
7,861 | 4.0254 | 1.24782 | 1.11715 | 3.5125 | 72.39 | -0.2215 | -0.0136 | 0.2079 | 1,141.343 | 0.162853 | -365.049979 | -365.040771 | -365.039827 | -365.084619 | 32.647 | CN1CC1CC(C)=O | CC(=O)CC1CN1C | false | CC(C)CC1CC1C | C1CN1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
39,891 | 2.77372 | 1.81455 | 1.60547 | 1.4999 | 78.81 | -0.2335 | 0.0097 | 0.2432 | 934.817 | 0.161507 | -385.86627 | -385.859373 | -385.858428 | -385.897091 | 29.069 | C1CC11C2COC1C=C2 | C1=CC2OCC1C21CC1 | false | C1CC2CCC1C21CC1 | C1=CC2OCC1C21CC1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
92,622 | 3.22716 | 1.22344 | 1.05635 | 1.5079 | 84.3 | -0.2394 | 0.0751 | 0.3145 | 1,250.3957 | 0.208848 | -388.322922 | -388.314698 | -388.313754 | -388.355729 | 32.853 | CC1CC2CCOC2C1 | CC1CC2CCOC2C1 | true | CC1CC2CCCC2C1 | C1CC2CCOC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
102,359 | 1.60802 | 1.53747 | 1.23579 | 1.3612 | 78.49 | -0.2463 | -0.0419 | 0.2045 | 1,197.7344 | 0.153883 | -422.983603 | -422.972821 | -422.971877 | -423.019442 | 37.979 | CCC(OC)(C=O)C#C | C#CC(C=O)(CC)OC | false | CCC(CC)(CC)CC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
124,302 | 4.69425 | 0.93066 | 0.81602 | 5.2414 | 70.68 | -0.2502 | -0.0238 | 0.2265 | 1,367.1206 | 0.123098 | -437.899732 | -437.891253 | -437.890309 | -437.934339 | 29.878 | CC(=O)CC1=CON=C1 | CC(=O)Cc1cnoc1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 125.127 | 30.888 | 0.8061 | 3 | 0 |
23,288 | 4.1778 | 1.08963 | 1.03467 | 1.0886 | 68.6 | -0.2465 | -0.0004 | 0.2461 | 1,156.6159 | 0.124381 | -474.945605 | -474.938085 | -474.937141 | -474.97752 | 29.69 | ON=C1CC2OC1C2O | ON=C1CC2OC1C2O | true | CCC1CC2CC1C2C | N=C1CC2CC1O2 | 129.115 | 28.5063 | -0.6514 | 4 | 2 |
63,079 | 2.33162 | 1.76918 | 1.36328 | 1.4473 | 78.6 | -0.2334 | 0.0182 | 0.2516 | 1,048.4315 | 0.169938 | -403.156171 | -403.147157 | -403.146213 | -403.189216 | 34.362 | CC1(C)C2OC=NC12C | CC1(C)C2OC=NC21C | false | CC1(C)C2CCCC21C | C1=NC2CC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
86,659 | 2.59047 | 1.16105 | 0.87241 | 2.749 | 86.66 | -0.2362 | -0.0234 | 0.2128 | 1,381.1649 | 0.181078 | -387.126617 | -387.116953 | -387.116009 | -387.161808 | 35.296 | CC1CC(C=O)C(C)=C1 | CC1=CC(C)CC1C=O | false | CCC1CC(C)CC1C | C1=CCCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
70,405 | 2.29077 | 1.49194 | 1.40051 | 3.5873 | 75.47 | -0.245 | -0.0194 | 0.2256 | 1,062.1983 | 0.156817 | -423.003584 | -422.994521 | -422.993576 | -423.037009 | 34.409 | CC1(CC2CC12O)C=O | CC1(C=O)CC2CC21O | false | CCC1(C)CC2CC21C | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
43,816 | 2.0863 | 1.7526 | 1.06769 | 3.8582 | 71.77 | -0.2665 | -0.0004 | 0.2661 | 1,101.5514 | 0.110594 | -420.59588 | -420.587792 | -420.586848 | -420.628746 | 30.362 | O=C1OC2(CC2)C1C#C | C#CC1C(=O)OC12CC2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)O1 | 122.123 | 30.38 | 0.3252 | 2 | 0 |
74,942 | 3.40791 | 1.56832 | 1.40007 | 1.8061 | 79.38 | -0.225 | 0.0155 | 0.2405 | 995.3033 | 0.161801 | -385.876115 | -385.86929 | -385.868346 | -385.907016 | 28.58 | CC1=CC2CC3OC2C13 | CC1=CC2CC3OC2C13 | true | CC1CC2CC3CC2C13 | C1=CC2C3CC1C2O3 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
21,931 | 6.85559 | 1.30002 | 1.12643 | 2.378 | 51.84 | -0.2701 | -0.0268 | 0.2433 | 970.9265 | 0.084034 | -451.790591 | -451.783467 | -451.782523 | -451.822964 | 24.947 | OCC1=NC(O)=NO1 | OCc1nc(O)no1 | false | CCC1CCC(C)C1 | c1ncon1 | 116.076 | 21.8856 | -0.7325 | 5 | 2 |
12,313 | 2.69173 | 1.95478 | 1.2062 | 0.0335 | 85.52 | -0.2165 | 0.0378 | 0.2542 | 1,077.1884 | 0.201249 | -313.106425 | -313.097732 | -313.096788 | -313.139207 | 33.19 | CC1=C(C)CCCC1 | CC1=C(C)CCCC1 | true | CC1CCCCC1C | C1=CCCCC1 | 110.2 | 36.842 | 2.8968 | 0 | 0 |
39,248 | 2.78803 | 2.32955 | 1.64048 | 3.8536 | 67.42 | -0.2435 | -0.0053 | 0.2382 | 826.8154 | 0.127017 | -437.849079 | -437.84295 | -437.842006 | -437.879428 | 25.08 | C1OC2CN=C3OC1C23 | C1N=C2OC3COC1C23 | false | C1CC2CC3CCC1C23 | C1N=C2OC3COC1C23 | 125.127 | 30.405 | -0.1877 | 3 | 0 |
102,566 | 2.13118 | 1.02423 | 0.85321 | 1.7557 | 89.05 | -0.2541 | 0.0747 | 0.3288 | 1,554.4432 | 0.226753 | -389.484891 | -389.473693 | -389.472749 | -389.521936 | 40.532 | CCC(CC)C1OC1C | CCC(CC)C1OC1C | true | CCC(CC)C1CC1C | C1CO1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
19,289 | 3.19941 | 1.70713 | 1.34756 | 1.7157 | 74.04 | -0.2475 | 0.0848 | 0.3322 | 1,001.4985 | 0.176261 | -348.97193 | -348.963587 | -348.962643 | -349.004528 | 31.513 | CCC1C2OC2C1C | CCC1C(C)C2OC12 | false | CCC1C(C)C2CC12 | C1CC2OC12 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
98,254 | 3.25614 | 1.16421 | 0.87112 | 1.578 | 72.66 | -0.2276 | 0.0188 | 0.2463 | 1,308.6406 | 0.147239 | -472.454087 | -472.444129 | -472.443185 | -472.489529 | 35.165 | COC(=O)N(C)C(N)=N | COC(=O)N(C)C(=N)N | false | CCC(C)C(C)C(C)C | 131.135 | 32.0821 | -0.42193 | 3 | 2 | |
58,829 | 3.32049 | 1.25701 | 1.09137 | 2.614 | 77.99 | -0.2196 | 0.0668 | 0.2864 | 1,174.3149 | 0.170103 | -403.055138 | -403.046534 | -403.04559 | -403.088252 | 33.773 | CC(O)C12CC1N1CC21 | CC(O)C12CC1N1CC12 | false | CC(C)C12CC1C1CC12 | C1C2C1N1CC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
70,616 | 2.39676 | 1.82133 | 1.31286 | 1.5936 | 81.62 | -0.2274 | 0.0749 | 0.3023 | 1,053.0081 | 0.184441 | -383.232246 | -383.224154 | -383.22321 | -383.264346 | 32.802 | CC12CN1CCC21CN1 | CC12CN1CCC21CN1 | true | CC12CC1CCC21CC1 | C1CC2(CN2)C2CN12 | 124.187 | 35.3287 | -0.1936 | 2 | 1 |
55,304 | 2.63574 | 1.45253 | 1.05334 | 3.3795 | 72.14 | -0.2288 | 0.0224 | 0.2512 | 1,145.3873 | 0.146599 | -439.07917 | -439.070135 | -439.069191 | -439.113861 | 33.03 | NC(=O)C1COC11CC1 | NC(=O)C1COC12CC2 | false | CC(C)C1CCC12CC2 | C1CC2(CC2)O1 | 127.143 | 30.6014 | -0.3493 | 2 | 1 |
31,009 | 2.4273 | 1.24427 | 0.86264 | 1.3798 | 81.55 | -0.2008 | 0.0265 | 0.2273 | 1,365.8414 | 0.157669 | -423.065661 | -423.05586 | -423.054916 | -423.100913 | 34.843 | CC1=CC(CO)=C(C)O1 | Cc1cc(CO)c(C)o1 | false | CCC1CC(C)CC1C | c1ccoc1 | 126.155 | 34.1048 | 1.38874 | 2 | 1 |
114,321 | 2.33391 | 1.33672 | 1.14431 | 1.1103 | 71.06 | -0.23 | 0.061 | 0.291 | 1,181.4598 | 0.157235 | -460.108957 | -460.099752 | -460.098808 | -460.142641 | 34.788 | CCC1OC2C(O)C12O | CCC1OC2C(O)C12O | true | CCC1CC2C(C)C12C | C1OC2CC12 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
28,470 | 3.18097 | 1.35461 | 0.95566 | 0.2217 | 76.26 | -0.213 | -0.0128 | 0.2002 | 1,181.5503 | 0.12527 | -437.965595 | -437.957488 | -437.956544 | -437.998182 | 30.912 | CC1=CN=C(O)C(O)=C1 | Cc1cnc(O)c(O)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 125.127 | 32.3036 | 0.80122 | 3 | 2 |
30,660 | 3.01377 | 1.2462 | 0.99894 | 1.4072 | 83.31 | -0.1726 | 0.0416 | 0.2142 | 1,254.9644 | 0.170898 | -403.169008 | -403.159761 | -403.158817 | -403.203576 | 34.078 | CCN(C)C1=CC=CO1 | CCN(C)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 125.171 | 37.652 | 1.7357 | 2 | 0 |
46,203 | 3.05929 | 1.52856 | 1.2198 | 2.5654 | 77.13 | -0.2551 | 0.0255 | 0.2806 | 1,049.4817 | 0.149108 | -401.913256 | -401.905754 | -401.90481 | -401.945277 | 29.257 | N=C1OCC11C2CCC12 | N=C1OCC12C1CCC12 | false | CC1CCC12C1CCC12 | N=C1OCC12C1CCC12 | 123.155 | 32.3257 | 1.02007 | 2 | 1 |
72,292 | 3.10651 | 1.65304 | 1.35383 | 1.3866 | 70.52 | -0.1997 | 0.073 | 0.2727 | 973.8381 | 0.149415 | -439.018748 | -439.011469 | -439.010525 | -439.050102 | 29.403 | OC12CN3CCOC1C23 | OC12CN3CCOC1C32 | false | CC12CC3CCCC1C32 | C1CN2CC3C(O1)C32 | 127.143 | 30.0508 | -1.1859 | 3 | 1 |
122,386 | 4.20883 | 0.67491 | 0.66345 | 1.2145 | 86.01 | -0.2482 | 0.0814 | 0.3296 | 1,792.9568 | 0.206045 | -388.254684 | -388.245078 | -388.244134 | -388.290148 | 35.735 | OCCCC1C2CCC12 | OCCCC1C2CCC12 | true | CCCCC1C2CCC12 | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
51,551 | 5.41669 | 0.7561 | 0.72438 | 1.1938 | 70.13 | -0.2568 | -0.0335 | 0.2233 | 1,524.3381 | 0.133224 | -458.92013 | -458.911306 | -458.910362 | -458.955163 | 30.766 | O=CCC1OC11COC1 | O=CCC1OC12COC2 | false | CCCC1CC12CCC2 | C1OCC12CO2 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
127,698 | 4.4843 | 1.12026 | 0.90265 | 1.2403 | 71.28 | -0.24 | -0.033 | 0.207 | 1,237.0408 | 0.114297 | -446.302648 | -446.294334 | -446.29339 | -446.336145 | 29.686 | CN1N=NC(=N1)C(N)=N | Cn1nnc(C(=N)N)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 126.123 | 29.8141 | -1.50583 | 5 | 2 |
89,366 | 2.65551 | 1.62205 | 1.31248 | 1.4272 | 81.89 | -0.2341 | 0.0188 | 0.2529 | 1,060.9068 | 0.184172 | -387.103034 | -387.095059 | -387.094115 | -387.134789 | 33.106 | CC12CC(O)C(C1)C=C2 | CC12C=CC(C1)C(O)C2 | false | CC1CC2(C)CCC1C2 | C1=CC2CCC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
110,961 | 2.91292 | 1.28835 | 1.07744 | 3.059 | 70.28 | -0.2498 | -0.0142 | 0.2356 | 1,163.5649 | 0.132494 | -458.892226 | -458.883216 | -458.882272 | -458.92616 | 32.32 | COC1C2OC1(C)C2=O | COC1C2OC1(C)C2=O | true | CCC1C2CC1(C)C2C | O=C1C2CC1O2 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
101,155 | 2.28594 | 1.05165 | 0.85678 | 1.3182 | 89.17 | -0.2587 | 0.0745 | 0.3332 | 1,501.6865 | 0.226874 | -389.481047 | -389.469684 | -389.46874 | -389.517354 | 41.57 | CC(CO)C1C(C)C1C | CC(CO)C1C(C)C1C | true | CCC(C)C1C(C)C1C | C1CC1 | 128.215 | 38.0678 | 1.5168 | 1 | 1 |
16,951 | 3.29726 | 2.13997 | 1.96452 | 0.211 | 77.83 | -0.2317 | 0.0231 | 0.2547 | 823.7618 | 0.180513 | -311.884921 | -311.878272 | -311.877328 | -311.915179 | 27.974 | CC1CC2CC1C=C2 | CC1CC2C=CC1C2 | false | CC1CC2CCC1C2 | C1=CC2CCC1C2 | 108.184 | 34.518 | 2.2185 | 0 | 0 |
49,913 | 5.50829 | 0.75957 | 0.70404 | 4.4219 | 82.66 | -0.2377 | 0.0278 | 0.2656 | 1,606.0283 | 0.171218 | -403.144171 | -403.135111 | -403.134166 | -403.179863 | 32.356 | O=CN1CC(C1)C1CC1 | O=CN1CC(C2CC2)C1 | false | CCC1CC(C2CC2)C1 | C1CC1C1CNC1 | 125.171 | 33.851 | 0.4846 | 1 | 0 |
94,679 | 2.34933 | 1.58347 | 1.1606 | 1.1418 | 85.1 | -0.2478 | 0.0795 | 0.3273 | 1,172.6303 | 0.20549 | -388.304176 | -388.294777 | -388.293833 | -388.337317 | 37.387 | CC1CCC2(O)CC12C | CC1CCC2(O)CC12C | true | CC1CCC2(C)CC12C | C1CC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
121,599 | 4.55931 | 0.70511 | 0.61771 | 0.4938 | 71.08 | -0.2423 | -0.0636 | 0.1787 | 1,777.7532 | 0.144458 | -476.260885 | -476.250475 | -476.249531 | -476.29754 | 35.707 | CCOCC(=O)C(N)=O | CCOCC(=O)C(N)=O | true | CCCCC(C)C(C)C | 131.131 | 30.6944 | -0.9227 | 3 | 1 | |
80,945 | 2.44772 | 1.32889 | 1.24159 | 1.3449 | 82.94 | -0.2424 | 0.0455 | 0.2879 | 1,143.9469 | 0.157572 | -385.80896 | -385.800082 | -385.799138 | -385.841957 | 34.71 | CC1C2CC1(O)C2C#C | C#CC1C2CC1(O)C2C | false | CCC1C2CC1(C)C2C | C1C2CC1C2 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
54,839 | 2.65225 | 1.45544 | 1.11996 | 2.014 | 65.18 | -0.2362 | 0.0246 | 0.2607 | 1,076.386 | 0.123762 | -475.000121 | -474.991818 | -474.990874 | -475.033276 | 31.434 | NC(=O)C1C2OCC12O | NC(=O)C1C2OCC21O | false | CC(C)C1C2CCC21C | C1OC2CC12 | 129.115 | 27.3742 | -1.7686 | 3 | 2 |
16,643 | 2.82154 | 2.22409 | 1.58717 | 3.0372 | 70.94 | -0.2326 | -0.0101 | 0.2225 | 871.8385 | 0.155033 | -347.830494 | -347.823133 | -347.822189 | -347.862092 | 28.405 | CC1CC2CC2C1=O | CC1CC2CC2C1=O | true | CC1CC2CC2C1C | O=C1CCC2CC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
128,244 | 2.661 | 1.31298 | 0.89196 | 2.9574 | 72.36 | -0.2017 | 0.0133 | 0.215 | 1,285.9292 | 0.135829 | -455.117428 | -455.108474 | -455.10753 | -455.151486 | 31.947 | CNC1=CON=C1OC | CNc1conc1OC | false | CCC1CCCC1CC | c1cnoc1 | 128.131 | 32.6017 | 0.7249 | 4 | 1 |
66,368 | 2.38072 | 1.4687 | 1.37508 | 4.0046 | 68.14 | -0.2801 | 0.0231 | 0.3032 | 1,034.5542 | 0.137714 | -455.144021 | -455.135821 | -455.134876 | -455.176566 | 30.981 | NC1(COCOC1)C#N | N#CC1(N)COCOC1 | false | CCC1(C)CCCCC1 | C1COCOC1 | 128.131 | 29.3024 | -0.78822 | 4 | 1 |
132,200 | 2.05119 | 1.88671 | 0.98357 | 4.9189 | 66.44 | -0.2223 | -0.0142 | 0.208 | 1,083.721 | 0.090183 | -494.06666 | -494.059303 | -494.058359 | -494.098589 | 27.856 | NC1=CC(=N)N=C(F)O1 | N=c1cc(N)oc(F)n1 | false | CC1CC(C)CC(C)C1 | N=c1ccocn1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
100,331 | 2.34063 | 1.09865 | 0.92473 | 4.0113 | 88.9 | -0.3089 | 0.0338 | 0.3427 | 1,414.9504 | 0.215568 | -368.445858 | -368.434787 | -368.433842 | -368.481741 | 40.896 | CCC(C)(CC)CC#N | CCC(C)(CC)CC#N | true | CCCC(C)(CC)CC | 125.215 | 38.919 | 2.72638 | 1 | 0 | |
97,837 | 4.07985 | 0.68418 | 0.61559 | 3.3811 | 76.84 | -0.2452 | -0.0339 | 0.2114 | 1,758.2802 | 0.122463 | -437.829719 | -437.820358 | -437.819414 | -437.866026 | 32.311 | OCC#CC1NCC1=O | O=C1CNC1C#CCO | false | CCCCC1CCC1C | O=C1CNC1 | 125.127 | 31.6595 | -1.477 | 3 | 2 |
130,384 | 3.5214 | 1.09896 | 0.84274 | 6.3394 | 71.61 | -0.2183 | -0.0302 | 0.188 | 1,275.2463 | 0.101615 | -466.154882 | -466.146444 | -466.145499 | -466.188261 | 30.468 | NC=NC1=NON=C1N | NC=Nc1nonc1N | false | CCCC1CCCC1C | c1cnon1 | 127.107 | 31.0498 | -0.7297 | 5 | 2 |
56,003 | 3.7939 | 0.96815 | 0.86488 | 2.8157 | 73.01 | -0.2401 | -0.0111 | 0.229 | 1,346.0298 | 0.147252 | -439.120089 | -439.111147 | -439.110202 | -439.155357 | 31.366 | CC(=O)CC1COC=N1 | CC(=O)CC1COC=N1 | true | CC(C)CC1CCCC1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
65,450 | 3.04597 | 0.96041 | 0.86486 | 5.2887 | 73.72 | -0.254 | 0.0074 | 0.2613 | 1,343.3951 | 0.12448 | -434.081954 | -434.072957 | -434.072013 | -434.116445 | 32.45 | NC1(CC1NC=O)C#N | N#CC1(N)CC1NC=O | false | CCCC1CC1(C)CC | C1CC1 | 125.131 | 30.1361 | -1.27422 | 3 | 2 |
119,721 | 3.66788 | 0.96732 | 0.87086 | 2.2176 | 72.34 | -0.2356 | 0.0586 | 0.2943 | 1,380.0757 | 0.157648 | -460.092929 | -460.08379 | -460.082846 | -460.127376 | 33.204 | COCC12COC1C2O | COCC12COC1C2O | true | CCCC12CCC1C2C | C1OC2CC12 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
97,490 | 9.02467 | 0.42122 | 0.40446 | 3.7029 | 90.17 | -0.2495 | -0.0369 | 0.2125 | 2,502.5535 | 0.098783 | -399.497455 | -399.487545 | -399.486601 | -399.536205 | 32.549 | OCC#CC#CCC#N | N#CCC#CC#CCO | false | CCCCCCCCC | 119.123 | 32.8678 | -0.10082 | 2 | 1 | |
109,768 | 2.28776 | 1.05487 | 0.8465 | 1.4173 | 89.41 | -0.2518 | 0.0739 | 0.3257 | 1,523.0182 | 0.226668 | -389.485604 | -389.474217 | -389.473273 | -389.522305 | 41.643 | CCC1C(C)C1C(C)O | CCC1C(C)C1C(C)O | true | CCC1C(C)C1C(C)C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
133,527 | 2.16058 | 1.49872 | 1.32461 | 1.5467 | 56.01 | -0.2846 | 0.021 | 0.3056 | 1,007.9551 | 0.093747 | -568.158808 | -568.149535 | -568.148591 | -568.192655 | 33.893 | CC(O)(C#C)C(F)(F)F | C#CC(C)(O)C(F)(F)F | false | CCC(C)(C)C(C)(C)C | 138.088 | 25.5118 | 0.9329 | 1 | 1 | |
85,070 | 2.52131 | 1.31764 | 1.0096 | 2.6775 | 85.05 | -0.2341 | -0.0111 | 0.223 | 1,269.1815 | 0.182401 | -387.134771 | -387.125599 | -387.124655 | -387.168915 | 34.733 | CC1CC(=O)C(C)C=C1 | CC1C=CC(C)C(=O)C1 | false | CC1CCC(C)C(C)C1 | O=C1CC=CCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
77,384 | 2.52285 | 1.6796 | 1.37339 | 1.5125 | 67.58 | -0.2431 | 0.0684 | 0.3115 | 980.4759 | 0.134624 | -458.901698 | -458.893582 | -458.892638 | -458.933558 | 32.524 | OC1C2(O)C3CC1(O)C23 | OC1C2(O)CC3C2C31O | false | CC1C2(C)CC3C2C31C | C1C2CC3C1C23 | 128.127 | 27.5034 | -1.5272 | 3 | 3 |
106,861 | 2.48386 | 1.27758 | 1.00691 | 1.1429 | 83.84 | -0.2321 | 0.0332 | 0.2653 | 1,234.8695 | 0.157976 | -385.827211 | -385.818112 | -385.817168 | -385.861073 | 34.641 | OCC12CC1(CC2)C#C | C#CC12CCC1(CO)C2 | false | CCC12CCC1(CC)C2 | C1CC2CC12 | 122.167 | 34.6358 | 0.7822 | 1 | 1 |
15,566 | 3.52469 | 1.76178 | 1.24657 | 3.143 | 69.99 | -0.2566 | -0.051 | 0.2055 | 939.1771 | 0.119014 | -362.687266 | -362.679709 | -362.678765 | -362.71949 | 27.085 | CC1OCC=C1C#N | CC1OCC=C1C#N | true | CCC1CCCC1C | C1=CCOC1 | 109.128 | 29.11 | 0.85508 | 2 | 0 |
4,042 | 6.10961 | 0.84856 | 0.74853 | 0.5351 | 83.3 | -0.2196 | -0.0621 | 0.1575 | 1,410.0958 | 0.112126 | -453.881344 | -453.873141 | -453.872196 | -453.914254 | 30.721 | ON=C1CC(C=C1)=NO | ON=C1C=CC(=NO)C1 | false | CCC1CCC(CC)C1 | N=C1C=CC(=N)C1 | 126.115 | 32.2 | 0.6067 | 4 | 2 |
87,978 | 3.53956 | 1.01387 | 0.92749 | 2.4868 | 82.83 | -0.2215 | 0.0718 | 0.2933 | 1,360.6866 | 0.19432 | -404.328726 | -404.319563 | -404.318619 | -404.36284 | 35.411 | CN1CC11CCC(O)C1 | CN1CC12CCC(O)C2 | false | CC1CCC2(C1)CC2C | C1CCC2(C1)CN2 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
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