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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
56,167 | 3.50704 | 0.90553 | 0.77048 | 1.4403 | 76.33 | -0.2446 | 0.0082 | 0.2528 | 1,515.6383 | 0.168703 | -440.301988 | -440.291776 | -440.290831 | -440.33866 | 35.852 | CC(=O)OCC1(C)CN1 | CC(=O)OCC1(C)CN1 | true | CC(C)CCC1(C)CC1 | C1CN1 | 129.159 | 33.0407 | -0.0886 | 3 | 1 |
90,253 | 3.2961 | 1.39065 | 1.16708 | 0.1414 | 89.12 | -0.2436 | 0.0871 | 0.3308 | 1,165.3214 | 0.207027 | -351.118925 | -351.110624 | -351.10968 | -351.152004 | 33.45 | CC1CC23CCC2CC13 | CC1CC23CCC2CC13 | true | CC1CC23CCC2CC13 | C1CC23CCC2CC13 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
91,108 | 2.74581 | 1.78986 | 1.44358 | 1.5871 | 80.1 | -0.2385 | 0.0767 | 0.3152 | 999.834 | 0.185781 | -387.09952 | -387.09215 | -387.091206 | -387.13111 | 30.253 | CC1CC2C3COC1C23 | CC1CC2C3COC1C32 | false | CC1CC2C3CCC1C32 | C1CC2C3COC1C23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
19,563 | 4.06486 | 2.12188 | 1.93424 | 1.7272 | 68.59 | -0.2301 | 0.012 | 0.242 | 753.5874 | 0.131796 | -346.541927 | -346.535915 | -346.534971 | -346.571665 | 24.916 | C1OC11C2CC1C=C2 | C1=CC2CC1C21CO1 | false | C1CC2CC1C21CC1 | C1=CC2CC1C21CO1 | 108.14 | 29.42 | 0.9613 | 1 | 0 |
71,573 | 3.32776 | 1.47636 | 1.4726 | 0.4775 | 74.58 | -0.2358 | 0.0752 | 0.311 | 1,007.1227 | 0.158519 | -422.991531 | -422.983793 | -422.982849 | -423.023133 | 31.356 | CC12CC3(C)OC1C3O2 | CC12CC3(C)OC1C3O2 | true | CC12CC3C1CC3(C)C2 | C1C2OC3C1OC23 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
35,324 | 3.69261 | 1.18846 | 1.05632 | 4.4224 | 76.52 | -0.2407 | -0.0132 | 0.2276 | 1,147.7014 | 0.1241 | -400.743328 | -400.735558 | -400.734614 | -400.776109 | 29.492 | N#CC1OC2(CC2)C=C1 | N#CC1C=CC2(CC2)O1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC2)OC1 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
27,278 | 2.9896 | 1.54874 | 1.05305 | 2.0095 | 87.3 | -0.1875 | 0.055 | 0.2425 | 1,164.6599 | 0.173884 | -366.070396 | -366.062242 | -366.061298 | -366.103363 | 31.143 | CC1=C2CCCN2C=C1 | Cc1ccn2c1CCC2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCC2 | 121.183 | 37.49 | 1.74272 | 1 | 0 |
68,297 | 2.71539 | 1.52414 | 1.39599 | 1.5254 | 79.17 | -0.2404 | 0.0704 | 0.3108 | 1,044.924 | 0.171548 | -403.062643 | -403.054659 | -403.053714 | -403.094915 | 32.012 | OC12CN(C1)C21CCC1 | OC12CN(C1)C21CCC1 | true | CC12CC(C1)C21CCC1 | C1CC2(C1)C1CN2C1 | 125.171 | 33.1048 | -0.0306 | 2 | 1 |
36,289 | 3.797 | 1.03541 | 0.97671 | 4.084 | 82.45 | -0.3043 | 0.0375 | 0.3418 | 1,274.2175 | 0.174043 | -366.021811 | -366.01408 | -366.013136 | -366.054476 | 30.485 | N#CCC1C2CC1CC2 | N#CCC1C2CCC1C2 | false | CCCC1C2CCC1C2 | C1CC2CC1C2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
52,511 | 2.74037 | 0.94403 | 0.83562 | 3.3686 | 89.37 | -0.2474 | -0.044 | 0.2034 | 1,523.5355 | 0.177824 | -387.097598 | -387.086087 | -387.085143 | -387.136717 | 40.062 | CC#CC(=O)C(C)(C)C | CC#CC(=O)C(C)(C)C | true | CCCC(C)C(C)(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
101,475 | 3.27891 | 0.89418 | 0.74388 | 1.6037 | 88.5 | -0.2437 | 0.0787 | 0.3224 | 1,618.1131 | 0.229479 | -389.505526 | -389.49527 | -389.494326 | -389.541504 | 37.8 | CCC(C)C1CCOC1 | CCC(C)C1CCOC1 | true | CCC(C)C1CCCC1 | C1CCOC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
10,618 | 2.60876 | 1.69825 | 1.25146 | 1.5688 | 75.06 | -0.2473 | 0.044 | 0.2913 | 1,036.8168 | 0.151609 | -347.755729 | -347.746666 | -347.745722 | -347.78907 | 33.547 | CC1CC1(CO)C#C | C#CC1(CO)CC1C | false | CCC1(CC)CC1C | C1CC1 | 110.156 | 32.1328 | 0.6381 | 1 | 1 |
129,176 | 5.40247 | 1.35886 | 1.08642 | 2.3764 | 63.85 | -0.2157 | -0.0187 | 0.197 | 992.8159 | 0.079357 | -468.780724 | -468.774218 | -468.773274 | -468.811641 | 24.884 | N=C1NC2=C(ON=C2)O1 | N=c1[nH]c2cnoc2o1 | false | CC1CC2CCCC2C1 | N=c1[nH]c2cnoc2o1 | 125.087 | 26.4804 | 0.22837 | 4 | 2 |
116,724 | 4.0729 | 0.74195 | 0.66906 | 4.4662 | 81.77 | -0.2379 | 0.0112 | 0.2492 | 1,715.5193 | 0.168635 | -440.258282 | -440.248136 | -440.247192 | -440.295225 | 34.723 | COC=NC1COC1C | COC=NC1COC1C | true | CCCCC1CCC1C | C1COC1 | 129.159 | 34.703 | 0.4484 | 3 | 0 |
59,924 | 2.20989 | 0.98692 | 0.8118 | 0.7201 | 90.54 | -0.2593 | 0.035 | 0.2943 | 1,532.81 | 0.178377 | -349.891868 | -349.880973 | -349.880029 | -349.928077 | 40.08 | CC(C)CC(C#C)C#C | C#CC(C#C)CC(C)C | false | CCC(CC)CC(C)C | 120.195 | 40.611 | 1.9151 | 0 | 0 | |
24,994 | 4.573 | 1.27708 | 1.01814 | 5.1681 | 67.2 | -0.2276 | 0.0266 | 0.2541 | 1,107.2309 | 0.114862 | -457.819086 | -457.812107 | -457.811163 | -457.850995 | 26.124 | O=C1OC2=C(CCC2)O1 | O=c1oc2c(o1)CCC2 | false | CC1CC2CCCC2C1 | O=c1oc2c(o1)CCC2 | 126.111 | 29.269 | 0.7215 | 3 | 0 |
49,956 | 2.56785 | 1.3173 | 1.00539 | 1.9959 | 66.65 | -0.3028 | -0.0602 | 0.2426 | 1,119.4334 | 0.076041 | -431.660959 | -431.652677 | -431.651733 | -431.694437 | 28.4 | O=CN1CC1(C#N)C#N | N#CC1(C#N)CN1C=O | false | CCC1CC1(CC)CC | C1CN1 | 121.099 | 26.727 | -0.75564 | 3 | 0 |
89,154 | 2.14577 | 1.56416 | 1.28861 | 1.4689 | 85.41 | -0.2344 | 0.0792 | 0.3137 | 1,168.9382 | 0.20448 | -388.279504 | -388.269988 | -388.269043 | -388.313291 | 36.811 | CC1OC2(C)C(C)CC12 | CC1OC2(C)C(C)CC12 | true | CC1CC2(C)C(C)CC12 | C1CC2OCC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
98,851 | 3.08011 | 1.13667 | 0.97316 | 2.716 | 72.41 | -0.2537 | 0.0011 | 0.2548 | 1,275.7622 | 0.15889 | -460.186056 | -460.176883 | -460.175939 | -460.220848 | 33.235 | COC(=O)C1CCC1O | COC(=O)C1CCC1O | true | CCC(C)C1CCC1C | C1CCC1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
60,567 | 2.96262 | 1.00192 | 0.87932 | 2.2732 | 78.83 | -0.2586 | 0.0833 | 0.3418 | 1,409.1927 | 0.180328 | -424.186504 | -424.176713 | -424.175769 | -424.221889 | 35.577 | CC(C1CO1)C1OC1C | CC1OC1C(C)C1CO1 | false | CC1CC1C(C)C1CC1 | C1OC1CC1CO1 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
84,436 | 2.48231 | 1.67306 | 1.21743 | 1.7265 | 83.27 | -0.2388 | 0.0071 | 0.2459 | 1,119.8667 | 0.180637 | -387.10024 | -387.090952 | -387.090008 | -387.133464 | 35.876 | CC1C=CC2(C)OC12C | CC1C=CC2(C)OC12C | true | CC1CCC2(C)CC12C | C1=CC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
55,115 | 2.43303 | 1.44333 | 1.16551 | 3.3031 | 79.51 | -0.2235 | -0.0041 | 0.2195 | 1,153.3199 | 0.169535 | -403.12961 | -403.120392 | -403.119448 | -403.16401 | 34.474 | CC(=O)C1CC2NC12C | CC(=O)C1CC2NC21C | false | CC(C)C1CC2CC21C | C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
111,427 | 1.96332 | 1.53677 | 0.99431 | 1.5724 | 70.89 | -0.2507 | 0.0686 | 0.3193 | 1,212.2535 | 0.15796 | -460.102505 | -460.093237 | -460.092293 | -460.136882 | 33.793 | OCC1C2OC2C1CO | OCC1C(CO)C2OC12 | false | CCC1C(CC)C2CC12 | C1CC2OC12 | 130.143 | 29.8126 | -1.0156 | 3 | 2 |
110,089 | 1.73842 | 1.25604 | 0.84613 | 3.5407 | 79.22 | -0.2537 | -0.0418 | 0.2119 | 1,406.0684 | 0.156568 | -423.033934 | -423.024136 | -423.023192 | -423.069479 | 34.536 | CCC1C(C=O)C1C=O | CCC1C(C=O)C1C=O | true | CCC1C(CC)C1CC | C1CC1 | 126.155 | 32.889 | 0.6564 | 2 | 0 |
105,149 | 2.43606 | 1.23427 | 0.96352 | 4.1008 | 74.03 | -0.2697 | -0.0129 | 0.2568 | 1,210.2204 | 0.110944 | -416.74648 | -416.737385 | -416.736441 | -416.780664 | 32.758 | OCC1(NC1C#N)C#C | C#CC1(CO)NC1C#N | false | CCC1CC1(CC)CC | C1CN1 | 122.127 | 31.1865 | -1.15392 | 3 | 2 |
22,831 | 2.22599 | 1.53594 | 0.96651 | 1.0443 | 71.75 | -0.252 | -0.0061 | 0.2458 | 1,191.4053 | 0.14778 | -476.180574 | -476.172005 | -476.171061 | -476.213677 | 32.602 | ON=C1COCCC1O | ON=C1COCCC1O | true | CCC1CCCCC1C | N=C1CCCOC1 | 131.131 | 30.6643 | -0.4022 | 4 | 2 |
53,561 | 3.46132 | 0.74644 | 0.68362 | 1.3291 | 91.82 | -0.213 | 0.0592 | 0.2723 | 1,764.4092 | 0.191228 | -367.158814 | -367.147531 | -367.146587 | -367.197912 | 38.926 | CC#CCC1C(C)N1C | CC#CCC1C(C)N1C | true | CCCCC1C(C)C1C | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
47,538 | 2.48171 | 1.66693 | 1.11889 | 2.4182 | 79.84 | -0.2534 | 0.0133 | 0.2666 | 1,118.7168 | 0.173227 | -403.149424 | -403.141546 | -403.140602 | -403.181818 | 31.293 | N=C1CCCC2CC2O1 | N=C1CCCC2CC2O1 | true | CC1CCCC2CC2C1 | N=C1CCCC2CC2O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
58,581 | 2.31542 | 1.37995 | 1.19233 | 1.3026 | 87.77 | -0.241 | 0.0752 | 0.3162 | 1,241.6183 | 0.228662 | -389.513571 | -389.503532 | -389.502588 | -389.547974 | 38.932 | CC(C)C1(C)CCCO1 | CC(C)C1(C)CCCO1 | true | CC(C)C1(C)CCCC1 | C1CCOC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
28,787 | 2.9341 | 1.6107 | 1.07392 | 2.1218 | 87.27 | -0.1829 | 0.0541 | 0.2369 | 1,144.7191 | 0.174022 | -366.072549 | -366.064526 | -366.063582 | -366.105033 | 31 | CC1=CC=C2CCCN12 | Cc1ccc2n1CCC2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCC2 | 121.183 | 37.49 | 1.74272 | 1 | 0 |
131,812 | 5.69418 | 0.66487 | 0.645 | 2.4959 | 70.2 | -0.2688 | -0.0245 | 0.2443 | 1,697.1119 | 0.137123 | -451.308236 | -451.299406 | -451.298461 | -451.34383 | 30.379 | OCCCC1=NNN=N1 | OCCCc1nn[nH]n1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 128.135 | 29.5845 | -0.8754 | 4 | 2 |
82,802 | 2.76208 | 1.52027 | 1.47832 | 0.0881 | 88 | -0.2469 | 0.0787 | 0.3256 | 1,064.1948 | 0.209668 | -351.136694 | -351.129038 | -351.128094 | -351.168366 | 32.155 | CC1C2CC3CC(C3)C12 | CC1C2CC3CC(C3)C12 | true | CC1C2CC3CC(C3)C12 | C1C2CC1C1CC1C2 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
107,447 | 3.35835 | 1.3126 | 1.15632 | 2.2613 | 77.64 | -0.23 | 0.0576 | 0.2876 | 1,126.4283 | 0.17315 | -403.113964 | -403.106107 | -403.105162 | -403.146057 | 31.756 | OCC12NC1CC1CC21 | OCC12NC1CC1CC12 | false | CCC12CC1CC1CC12 | C1C2CC2C2NC12 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
120,847 | 3.22934 | 0.62402 | 0.56852 | 1.5665 | 90.98 | -0.2559 | 0.0939 | 0.3498 | 2,121.642 | 0.227074 | -389.488436 | -389.477286 | -389.476342 | -389.525944 | 39.805 | CCCC1OC1CCC | CCCC1OC1CCC | true | CCCC1CC1CCC | C1CO1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
27,389 | 1.9881 | 1.88901 | 0.96908 | 8.072 | 75.39 | -0.1728 | -0.0145 | 0.1583 | 1,133.507 | 0.11474 | -450.177314 | -450.169266 | -450.168322 | -450.209646 | 31.211 | NC1=[NH+]C(=N)C=C([O-])N1 | N=c1cc([O-])[nH]c(N)[nH+]1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]c[nH+]1 | 126.119 | 27.0615 | -2.03593 | 3 | 3 |
30,241 | 4.50189 | 1.13492 | 0.95574 | 2.5133 | 81.24 | -0.1791 | 0.0366 | 0.2157 | 1,245.3248 | 0.149719 | -398.135042 | -398.126744 | -398.1258 | -398.167838 | 31.434 | CC1CN2C=C(N)N=C12 | CC1Cn2cc(N)nc21 | false | CC1CC2CC(C)C2C1 | c1cn2c(n1)CC2 | 123.159 | 35.0544 | 0.5824 | 3 | 1 |
21,004 | 3.65214 | 1.75069 | 1.20355 | 2.3548 | 73.26 | -0.1871 | 0.0346 | 0.2218 | 1,004.295 | 0.142765 | -360.06595 | -360.057247 | -360.056302 | -360.099296 | 30.8 | CN1C=C(N)C(C)=N1 | Cc1nn(C)cc1N | false | CC1CC(C)C(C)C1 | c1cn[nH]c1 | 111.148 | 32.3574 | 0.31072 | 3 | 1 |
102,671 | 2.13578 | 0.78605 | 0.61126 | 4.3336 | 90.72 | -0.3088 | 0.0389 | 0.3477 | 1,878.8078 | 0.215911 | -368.445215 | -368.433911 | -368.432967 | -368.482794 | 40.033 | CCC(CC)CCC#N | CCC(CC)CCC#N | true | CCCCC(CC)CC | 125.215 | 38.919 | 2.72638 | 1 | 0 | |
73,396 | 2.72048 | 2.11349 | 1.55719 | 2.1524 | 74.78 | -0.2166 | 0.0095 | 0.226 | 894.6658 | 0.149679 | -401.900231 | -401.893368 | -401.892424 | -401.930898 | 28.929 | OC12CCN3C1C=CC23 | OC12CCN3C1C=CC32 | false | CC12CCC3C1CCC32 | C1=CC2C3CCN2C13 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
53,727 | 3.12398 | 0.72201 | 0.67705 | 3.5664 | 91.08 | -0.2513 | -0.0432 | 0.2081 | 1,794.3431 | 0.17793 | -387.097433 | -387.086036 | -387.085092 | -387.136745 | 39.958 | CC(=O)C#CC(C)(C)C | CC(=O)C#CC(C)(C)C | true | CC(C)CCC(C)(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
96,663 | 3.49381 | 0.92709 | 0.73689 | 1.7992 | 73.9 | -0.2329 | -0.0923 | 0.1405 | 1,473.7926 | 0.12288 | -471.251897 | -471.24232 | -471.241375 | -471.286805 | 33.505 | CN=C(N)NC(=O)C=O | CN=C(N)NC(=O)C=O | true | CCC(C)CC(C)CC | 129.119 | 31.7531 | -1.754 | 3 | 2 | |
61,366 | 4.17949 | 0.80401 | 0.78154 | 5.3859 | 75.04 | -0.2483 | -0.0742 | 0.1741 | 1,464.3271 | 0.121023 | -437.880806 | -437.870991 | -437.870047 | -437.916754 | 33.565 | CN(CC(=O)C#C)C=O | C#CC(=O)CN(C)C=O | false | CCC(C)CC(C)CC | 125.127 | 32.534 | -0.7231 | 2 | 0 | |
71,306 | 2.52964 | 1.89743 | 1.39164 | 2.7155 | 77.04 | -0.2195 | 0.0693 | 0.2887 | 989.399 | 0.173321 | -403.112785 | -403.105316 | -403.104371 | -403.144117 | 31.031 | OC12CN3C(CCC1)C23 | OC12CCCC3C1N3C2 | false | CC12CCCC3C(C1)C32 | C1CC2CN3C(C1)C23 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
124,934 | 2.28117 | 1.84859 | 1.03425 | 3.3268 | 75.7 | -0.2465 | -0.0617 | 0.1848 | 1,106.0652 | 0.122709 | -437.896304 | -437.887534 | -437.88659 | -437.930866 | 30.934 | CC1=C(C)C(=O)C=NO1 | Cc1oncc(=O)c1C | false | CC1CCCC(C)C1C | O=c1cconc1 | 125.127 | 32.247 | 0.65164 | 3 | 0 |
64,927 | 4.04926 | 0.70708 | 0.65981 | 0.1706 | 95.7 | -0.2247 | 0.0535 | 0.2781 | 1,802.1081 | 0.18153 | -349.90879 | -349.899069 | -349.898125 | -349.945044 | 36.004 | CC1(CC1)C#CC1CC1 | CC1(C#CC2CC2)CC1 | false | CC1(CCC2CC2)CC1 | C(#CC1CC1)C1CC1 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
12,369 | 2.93783 | 2.15107 | 1.46945 | 1.8073 | 69.27 | -0.2424 | 0.0095 | 0.2519 | 896.7856 | 0.154214 | -384.946158 | -384.938373 | -384.937429 | -384.977914 | 29.861 | CC1OCC=CC1O | CC1OCC=CC1O | true | CC1CCCCC1C | C1=CCOCC1 | 114.144 | 30.5608 | 0.3222 | 2 | 1 |
89,996 | 3.9367 | 1.04191 | 0.97891 | 0.1574 | 92.16 | -0.2306 | 0.027 | 0.2576 | 1,348.4525 | 0.206895 | -351.164275 | -351.155547 | -351.154603 | -351.197717 | 34.49 | CC1CC2(CCC2)C=C1 | CC1C=CC2(CCC2)C1 | false | CC1CCC2(CCC2)C1 | C1=CC2(CC1)CCC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
26,979 | 3.262 | 1.26613 | 0.93865 | 2.7737 | 70.92 | -0.2472 | -0.0077 | 0.2396 | 1,173.0629 | 0.113084 | -416.863415 | -416.855137 | -416.854192 | -416.897658 | 29.058 | CC1=C(CC#N)N=CO1 | Cc1ocnc1CC#N | false | CCCC1CCCC1C | c1cocn1 | 122.127 | 30.557 | 1.0491 | 3 | 0 |
60,898 | 2.61363 | 1.29196 | 1.04469 | 2.8704 | 75.17 | -0.2391 | -0.0336 | 0.2055 | 1,197.4794 | 0.156879 | -422.98544 | -422.976285 | -422.975341 | -423.02122 | 32.983 | CC(C=O)C12CC1OC2 | CC(C=O)C12COC1C2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
132,552 | 3.17868 | 1.38749 | 0.97208 | 5.1491 | 71.1 | -0.2368 | -0.0215 | 0.2153 | 1,129.4917 | 0.113796 | -458.174521 | -458.166728 | -458.165783 | -458.206638 | 29.569 | CC1=CN=C(F)N=C1N | Cc1cnc(F)nc1N | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 127.122 | 31.1394 | 0.50632 | 3 | 1 |
51,669 | 4.51939 | 0.87029 | 0.81844 | 3.0792 | 80.74 | -0.2206 | -0.0228 | 0.1978 | 1,439.8364 | 0.170181 | -403.11018 | -403.101531 | -403.100587 | -403.144679 | 31.821 | O=CCN1CC2CCC12 | O=CCN1CC2CCC21 | false | CCCC1CC2CCC12 | C1CC2NCC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
37,058 | 3.11469 | 1.74052 | 1.48029 | 1.503 | 78.56 | -0.2155 | 0.016 | 0.2314 | 955.0956 | 0.161929 | -385.883432 | -385.876553 | -385.875608 | -385.914254 | 28.864 | C1C23CCOC12C=CC3 | C1=CC23CC2(C1)CCO3 | false | C1CC23CCCC2(C1)C3 | C1=CC23CC2(C1)CCO3 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
133,663 | 3.19526 | 0.88819 | 0.82414 | 2.447 | 62.11 | -0.2682 | 0.0746 | 0.3428 | 1,425.759 | 0.141539 | -570.595125 | -570.585257 | -570.584313 | -570.630975 | 35.014 | CC(C)OCC(F)(F)F | CC(C)OCC(F)(F)F | true | CC(C)CCC(C)(C)C | 142.12 | 27.143 | 1.9737 | 1 | 0 | |
51,560 | 3.42162 | 0.85883 | 0.75518 | 3.1721 | 83.04 | -0.2537 | 0.0212 | 0.2749 | 1,555.4533 | 0.170134 | -403.111338 | -403.102074 | -403.10113 | -403.146748 | 33.685 | N=COC1CC1C1CC1 | N=COC1CC1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1C1CC1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
24,464 | 3.8964 | 1.6216 | 1.14505 | 4.1549 | 90.8 | -0.1683 | -0.0206 | 0.1477 | 1,009.7044 | 0.12923 | -363.682756 | -363.676458 | -363.675514 | -363.713068 | 26.569 | N1C=CC2=CC=CC2=C1 | c1cc2cc[nH]cc-2c1 | false | C1CCC2CCCC2C1 | c1cc2cc[nH]cc-2c1 | 117.151 | 37.4147 | 2.1195 | 0 | 1 |
4,211 | 6.0816 | 2.76907 | 1.90272 | 1.2151 | 50.27 | -0.268 | -0.0598 | 0.2082 | 587.5551 | 0.068827 | -363.508158 | -363.503312 | -363.502368 | -363.53684 | 17.906 | FC1=CN=CC=N1 | Fc1cnccn1 | false | CC1CCCCC1 | c1cnccn1 | 98.08 | 21.99 | 0.6157 | 2 | 0 |
44,402 | 3.51651 | 1.50178 | 1.47081 | 2.9692 | 78.22 | -0.2379 | -0.0297 | 0.2082 | 948.1889 | 0.136781 | -384.599544 | -384.592881 | -384.591937 | -384.630358 | 27.92 | O=C1CC2C3CC12C=C3 | O=C1CC2C3C=CC12C3 | false | CC1CC2C3CCC12C3 | O=C1CC2C3C=CC12C3 | 120.151 | 32.794 | 1.1515 | 1 | 0 |
66,737 | 2.49587 | 2.40801 | 1.78754 | 3.9769 | 75.52 | -0.2022 | -0.0504 | 0.1518 | 841.0659 | 0.13626 | -380.730313 | -380.723581 | -380.722637 | -380.760907 | 27.832 | CC12C3C4C1CN=C2N34 | CC12C3=NCC1C1C2N31 | false | CC12C3CCC1C1C3C12 | C1N=C2C3C1C1C3N21 | 120.155 | 33.314 | 0.101 | 2 | 0 |
105,862 | 2.14636 | 1.66486 | 1.24669 | 1.2582 | 66.57 | -0.2423 | 0.0068 | 0.2491 | 1,054.1517 | 0.122213 | -474.961953 | -474.953309 | -474.952365 | -474.995475 | 31.592 | COC12C(O)C1OC2=N | COC12C(=N)OC1C2O | false | CCC12C(C)CC1C2C | N=C1OC2CC12 | 129.115 | 28.3465 | -0.87783 | 4 | 2 |
132,759 | 2.27507 | 1.77696 | 1.00397 | 1.0482 | 75.19 | -0.2216 | 0.0011 | 0.2227 | 1,106.167 | 0.124042 | -445.928568 | -445.920577 | -445.919633 | -445.960882 | 30.731 | CC1=C(F)C=CC=C1O | Cc1c(O)cccc1F | false | CC1CCCC(C)C1C | c1ccccc1 | 126.13 | 32.8018 | 1.83972 | 1 | 1 |
57,747 | 6.73753 | 0.44846 | 0.43349 | 3.7151 | 96.08 | -0.2651 | -0.0858 | 0.1793 | 2,396.9522 | 0.109118 | -420.579566 | -420.5694 | -420.568456 | -420.616657 | 33.91 | CC(O)C#CC#CC=O | CC(O)C#CC#CC=O | true | CCCCCCC(C)C | 122.123 | 33.2968 | -0.4271 | 2 | 1 | |
14,378 | 3.84016 | 2.29011 | 1.9408 | 1.8262 | 71.27 | -0.2452 | 0.0802 | 0.3254 | 760.6954 | 0.156913 | -347.73793 | -347.732071 | -347.731127 | -347.767458 | 25.057 | C1OC2CC3CC12C3 | C1C2CC3(COC13)C2 | false | C1CC23CC(CC12)C3 | C1C2CC3(COC13)C2 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
47,331 | 3.25485 | 1.19792 | 0.89624 | 4.4762 | 78.18 | -0.2444 | -0.0794 | 0.165 | 1,212.0086 | 0.114548 | -416.857154 | -416.849392 | -416.848448 | -416.889628 | 28.949 | O=C1CCNC(=C1)C#N | N#CC1=CC(=O)CCN1 | false | CCC1CCCC(C)C1 | O=C1C=CNCC1 | 122.127 | 31.3227 | -0.04372 | 3 | 1 |
129,716 | 2.36001 | 1.905 | 1.05478 | 2.0629 | 76.19 | -0.182 | -0.0229 | 0.1591 | 1,053.2173 | 0.114786 | -450.143577 | -450.135543 | -450.134599 | -450.175666 | 31.208 | NC1=C(O)C=NNC1=N | N=c1[nH]ncc(O)c1N | false | CC1CCCC(C)C1C | N=c1cccn[nH]1 | 126.119 | 30.5196 | -0.82303 | 4 | 4 |
89,216 | 2.64436 | 1.56001 | 1.20918 | 3.9193 | 61.28 | -0.2664 | -0.0036 | 0.2628 | 1,015.4115 | 0.11133 | -494.893332 | -494.885231 | -494.884287 | -494.926111 | 30.097 | OC1CC2(O)C1OC2=O | O=C1OC2C(O)CC12O | false | CC1CC2(C)C(C)CC12 | O=C1OC2CCC12 | 130.099 | 25.4536 | -1.5925 | 4 | 2 |
19,105 | 4.51256 | 2.15055 | 2.10559 | 2.0135 | 69.07 | -0.2266 | 0.0782 | 0.3049 | 733.8042 | 0.144227 | -326.642375 | -326.636435 | -326.635491 | -326.672076 | 24.536 | CC1C2C3C4C1C2N34 | CC1C2C3C1C1C2N31 | false | CC1C2C3C1C1C2C31 | C1C2C3C1C1C2N31 | 107.156 | 29.347 | 0.3171 | 1 | 0 |
12,187 | 3.12442 | 1.66849 | 1.38754 | 0.9382 | 64.8 | -0.2528 | -0.0401 | 0.2127 | 928.5521 | 0.103994 | -382.499459 | -382.491421 | -382.490476 | -382.532314 | 28.624 | CC1OC(C#C)C1=O | C#CC1OC(C)C1=O | false | CCC1CC(C)C1C | O=C1COC1 | 110.112 | 28.175 | -0.024 | 2 | 0 |
29,639 | 2.31662 | 1.66198 | 0.98561 | 3.6617 | 81.66 | -0.1772 | 0.0408 | 0.218 | 1,211.8047 | 0.158035 | -419.250866 | -419.240988 | -419.240044 | -419.286102 | 35.013 | CN1C(=N)OC(C)=C1C | Cc1oc(=N)n(C)c1C | false | CC1CC(C)C(C)C1C | N=c1[nH]cco1 | 126.159 | 33.0077 | 0.71441 | 3 | 1 |
68,269 | 2.51637 | 1.46603 | 1.43455 | 2.7273 | 75.08 | -0.2373 | 0.0259 | 0.2632 | 1,026.2079 | 0.132112 | -421.720947 | -421.712007 | -421.711063 | -421.754016 | 34.125 | CC12CC(O1)C2(O)C#C | C#CC1(O)C2CC1(C)O2 | false | CCC1(C)C2CC1(C)C2 | C1C2CC1O2 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
4,336 | 3.58374 | 1.7601 | 1.19792 | 0.2951 | 82.66 | -0.2298 | 0.0072 | 0.2371 | 1,026.6316 | 0.154648 | -310.752381 | -310.744258 | -310.743314 | -310.786957 | 29.394 | CC1=CC=CC(C)=C1 | Cc1cccc(C)c1 | false | CC1CCCC(C)C1 | c1ccccc1 | 106.168 | 35.916 | 2.30344 | 0 | 0 |
66,278 | 1.98341 | 1.67683 | 1.41146 | 2.6499 | 73.68 | -0.2485 | -0.0377 | 0.2107 | 1,036.469 | 0.134345 | -421.82135 | -421.812659 | -421.811715 | -421.854586 | 33.059 | OC1(CCCC1=O)C#C | C#CC1(O)CCCC1=O | false | CCC1(C)CCCC1C | O=C1CCCC1 | 124.139 | 32.6408 | 0.1037 | 2 | 1 |
100,614 | 2.09112 | 1.20829 | 0.80506 | 1.375 | 83.31 | -0.2616 | 0.0322 | 0.2939 | 1,409.6786 | 0.154784 | -385.812434 | -385.80168 | -385.800736 | -385.848208 | 39 | CC(CO)C(C#C)C#C | C#CC(C#C)C(C)CO | false | CCC(C)C(CC)CC | 122.167 | 37.4058 | 0.4974 | 1 | 1 | |
3,673 | 7.83458 | 2.03311 | 1.63058 | 1.9537 | 52.61 | -0.247 | 0.0004 | 0.2474 | 716.0947 | 0.090286 | -360.520081 | -360.513792 | -360.512848 | -360.550356 | 22.655 | CC1=CC(O)=NO1 | Cc1cc(O)no1 | false | CC1CCC(C)C1 | c1cnoc1 | 99.089 | 22.9048 | 0.68862 | 3 | 1 |
10,496 | 3.02164 | 1.29129 | 1.0166 | 2.4142 | 74.19 | -0.2337 | 0.0398 | 0.2735 | 1,197.6614 | 0.140963 | -363.806646 | -363.797465 | -363.796521 | -363.841831 | 31.87 | CC#CC1(CO)CN1 | CC#CC1(CO)CN1 | true | CCCC1(CC)CC1 | C1CN1 | 111.144 | 31.2695 | -0.656 | 2 | 2 |
8,703 | 2.37674 | 1.65212 | 1.31383 | 2.9006 | 71.23 | -0.2493 | -0.0238 | 0.2255 | 1,067.6616 | 0.173201 | -386.15676 | -386.146596 | -386.145651 | -386.191614 | 36.123 | CCC(O)(CC)C=O | CCC(O)(C=O)CC | false | CCC(C)(CC)CC | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
30,861 | 2.48087 | 1.38685 | 0.9348 | 0.7842 | 65.4 | -0.2007 | 0.031 | 0.2317 | 1,205.6194 | 0.112577 | -491.106135 | -491.097533 | -491.096589 | -491.139596 | 31.379 | CNC1=C(O)N=C(O)O1 | CNc1oc(O)nc1O | false | CCC1CC(C)CC1C | c1cocn1 | 130.103 | 29.3793 | 0.1275 | 5 | 3 |
45,635 | 3.5859 | 0.95486 | 0.81756 | 2.6217 | 80.35 | -0.2421 | -0.0172 | 0.225 | 1,383.6396 | 0.134062 | -384.691535 | -384.682854 | -384.68191 | -384.725747 | 32.175 | O=C1CC=C(CC#C)C1 | C#CCC1=CCC(=O)C1 | false | CCCC1CCC(C)C1 | O=C1CC=CC1 | 120.151 | 35.774 | 1.299 | 1 | 0 |
8,579 | 3.90375 | 1.93447 | 1.67806 | 0.3499 | 70.7 | -0.2083 | 0.0829 | 0.2912 | 855.1841 | 0.167719 | -365.025238 | -365.018367 | -365.017423 | -365.055961 | 27.783 | CC1CN2CC(C2)O1 | CC1CN2CC(C2)O1 | true | CC1CC2CC(C1)C2 | C1CN2CC(C2)O1 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
38,114 | 3.00658 | 1.88856 | 1.35432 | 1.6776 | 81.51 | -0.2182 | 0.0019 | 0.2201 | 955.5293 | 0.151137 | -364.806168 | -364.799578 | -364.798634 | -364.836819 | 27.731 | C1C=CC23NC2C=CC13 | C1=CC23NC2C=CC3C1 | false | C1CC2CCC3CC23C1 | C1=CC23NC2C=CC3C1 | 119.167 | 36.0417 | 0.8429 | 1 | 1 |
42,718 | 2.52678 | 2.19197 | 1.75197 | 1.921 | 71.85 | -0.223 | -0.0111 | 0.212 | 839.9757 | 0.126763 | -400.726015 | -400.719758 | -400.718814 | -400.756292 | 26.215 | O=C1C2C=CC1N1CC21 | O=C1C2C=CC1N1CC21 | true | CC1C2CCC1C1CC21 | O=C1C2C=CC1N1CC21 | 121.139 | 31.919 | -0.1921 | 2 | 0 |
35,007 | 2.88605 | 1.33411 | 1.09199 | 4.4308 | 74.69 | -0.2617 | -0.0047 | 0.257 | 1,090.7614 | 0.099735 | -399.477902 | -399.470023 | -399.469079 | -399.510442 | 29.329 | C#CC12COC1C2C#N | C#CC12COC1C2C#N | true | CCC1C2CCC12CC | C1OC2CC12 | 119.123 | 30.109 | 0.15818 | 2 | 0 |
59,550 | 2.46315 | 1.31065 | 1.02484 | 1.4613 | 85.62 | -0.237 | 0.0716 | 0.3086 | 1,285.3081 | 0.204474 | -388.269337 | -388.259505 | -388.258561 | -388.303628 | 37.768 | CC(O)C1CC2CC12C | CC(O)C1CC2CC21C | false | CC(C)C1CC2CC21C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
61,479 | 2.69549 | 0.88937 | 0.82449 | 4.6908 | 73.38 | -0.3151 | -0.0023 | 0.3128 | 1,445.6793 | 0.13437 | -418.033592 | -418.023664 | -418.02272 | -418.069129 | 34.673 | CC(CC(O)C#N)C#N | CC(C#N)CC(O)C#N | false | CCC(C)CC(C)CC | 124.143 | 31.0138 | 0.42066 | 3 | 1 | |
132,332 | 2.10176 | 1.8474 | 0.98319 | 2.5628 | 62.28 | -0.2344 | -0.0426 | 0.1918 | 1,061.0291 | 0.077885 | -513.958792 | -513.951873 | -513.950929 | -513.99042 | 26.185 | OC1=NC(F)=CC(=N)O1 | N=c1cc(F)nc(O)o1 | false | CC1CC(C)CC(C)C1 | N=c1ccnco1 | 130.078 | 23.9805 | -0.00123 | 4 | 2 |
5,292 | 5.14325 | 1.63315 | 1.24084 | 1.8054 | 61.61 | -0.2286 | -0.0173 | 0.2113 | 897.3018 | 0.097902 | -394.82056 | -394.813821 | -394.812877 | -394.851659 | 25.104 | NC(=N)C1=COC=N1 | N=C(N)c1cocn1 | false | CC(C)C1CCCC1 | c1cocn1 | 111.104 | 27.5191 | -0.04133 | 3 | 2 |
69,786 | 2.60189 | 1.87594 | 1.33696 | 3.9389 | 75.21 | -0.2468 | -0.0107 | 0.2361 | 989.8219 | 0.148476 | -401.9413 | -401.933634 | -401.93269 | -401.973121 | 30.225 | CC12CC1C1CN1C2=O | CC12CC1C1CN1C2=O | true | CC1C2CC2C2CC12C | O=C1C2CC2C2CN12 | 123.155 | 31.715 | 0.237 | 1 | 0 |
58 | 10.68423 | 4.3198 | 3.07993 | 5.1815 | 38.31 | -0.2739 | -0.0438 | 0.2301 | 384.5574 | 0.056619 | -242.19573 | -242.190591 | -242.189646 | -242.223513 | 17.465 | NC(=N)C#N | N#CC(=N)N | false | CCC(C)C | 69.067 | 17.5271 | -0.55405 | 2 | 2 | |
103,136 | 2.3667 | 1.48521 | 1.13413 | 3.6778 | 73.97 | -0.2392 | 0.0263 | 0.2655 | 1,141.4426 | 0.158771 | -456.338072 | -456.328743 | -456.327799 | -456.371716 | 35.341 | CC1NC(=N)C1(O)CO | CC1NC(=N)C1(O)CO | true | CCC1(C)C(C)CC1C | N=C1CCN1 | 130.147 | 32.36 | -1.32123 | 3 | 4 |
99,411 | 2.13196 | 1.10891 | 0.78798 | 5.5353 | 76.15 | -0.2627 | -0.0592 | 0.2035 | 1,406.0302 | 0.111268 | -413.006381 | -412.99634 | -412.995396 | -413.043013 | 33.046 | CNC(=NCC#N)C#N | CNC(C#N)=NCC#N | false | CCCCC(CC)CC | 122.131 | 32.5877 | -0.34854 | 3 | 1 | |
47,636 | 2.44644 | 1.67418 | 1.12824 | 5.1344 | 69.58 | -0.2376 | -0.0835 | 0.1541 | 1,049.8923 | 0.112041 | -457.777921 | -457.770066 | -457.769122 | -457.811322 | 28.575 | O=C1COCC=CC1=O | O=C1C=CCOCC1=O | false | CC1CCCCCC1C | O=C1C=CCOCC1=O | 126.111 | 29.973 | -0.289 | 3 | 0 |
87,045 | 2.34205 | 1.38924 | 0.99998 | 1.8448 | 85.83 | -0.2392 | 0.0437 | 0.2829 | 1,257.8159 | 0.169111 | -365.939984 | -365.930532 | -365.929588 | -365.974094 | 35.97 | CC1NC1(C#C)C1CC1 | C#CC1(C2CC2)NC1C | false | CCC1(C2CC2)CC1C | C1CC1C1CN1 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
117,045 | 4.51407 | 0.73271 | 0.64031 | 1.0874 | 73.9 | -0.2498 | -0.0681 | 0.1817 | 1,769.291 | 0.155695 | -460.211902 | -460.201197 | -460.200252 | -460.249415 | 35.936 | CCCC(=O)C(=O)OC | CCCC(=O)C(=O)OC | true | CCCC(C)C(C)CC | 130.143 | 31.931 | 0.5286 | 3 | 0 | |
98,701 | 2.77588 | 1.08001 | 0.91084 | 3.4339 | 75.56 | -0.2501 | -0.0316 | 0.2186 | 1,334.9253 | 0.131732 | -421.782667 | -421.772961 | -421.772017 | -421.818374 | 34.144 | CCC(=O)C1OC1C#C | C#CC1OC1C(=O)CC | false | CCC(C)C1CC1CC | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
35,093 | 3.0187 | 1.56436 | 1.20409 | 5.5319 | 73.67 | -0.2657 | -0.0099 | 0.2558 | 1,017.2867 | 0.126331 | -400.748549 | -400.741351 | -400.740407 | -400.780536 | 27.302 | N#CC1C=CC2COC12 | N#CC1C=CC2COC12 | true | CCC1CCC2CCC12 | C1=CC2COC2C1 | 121.139 | 31.473 | 0.71098 | 2 | 0 |
69,617 | 3.62756 | 1.19162 | 1.1497 | 2.7946 | 81.52 | -0.2023 | 0.0239 | 0.2263 | 1,137.0916 | 0.134125 | -380.730502 | -380.722294 | -380.72135 | -380.762817 | 32.481 | CC12NC1C1(NC21)C#C | C#CC12NC1C1(C)NC12 | false | CCC12CC1C1(C)CC12 | N1C2C1C1NC21 | 120.155 | 33.8164 | -0.9257 | 2 | 2 |
107,696 | 3.19196 | 1.36741 | 1.13856 | 1.0116 | 72.09 | -0.2362 | 0.057 | 0.2932 | 1,111.5849 | 0.146311 | -438.972423 | -438.964105 | -438.963161 | -439.005255 | 31.899 | CC12OC3(CO)C1NC23 | CC12OC3(CO)C1NC23 | true | CCC12CC3(C)C1CC32 | N1C2C3OC2C13 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
73,065 | 3.23927 | 1.06479 | 0.933 | 2.6657 | 76.28 | -0.2408 | -0.0199 | 0.2209 | 1,282.8198 | 0.157581 | -422.99828 | -422.98925 | -422.988306 | -423.03305 | 33.299 | OC12CCC1C2CC=O | O=CCC1C2CCC12O | false | CCCC1C2CCC12C | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
104,124 | 2.58024 | 1.30713 | 1.13473 | 5.2392 | 71.14 | -0.2869 | 0.0446 | 0.3315 | 1,176.3137 | 0.158539 | -460.231085 | -460.222076 | -460.221132 | -460.265069 | 33.138 | CCC1(C)COC(=O)O1 | CCC1(C)COC(=O)O1 | true | CCC1(C)CCC(C)C1 | O=C1OCCO1 | 130.143 | 31.129 | 1.3219 | 3 | 0 |
60,314 | 2.39901 | 1.10779 | 0.84479 | 2.4165 | 78.34 | -0.2501 | -0.0637 | 0.1864 | 1,403.4426 | 0.154454 | -422.998126 | -422.987527 | -422.986583 | -423.034993 | 37.281 | CC(C)OCC(=O)C#C | C#CC(=O)COC(C)C | false | CCC(C)CCC(C)C | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
10,381 | 2.56348 | 2.16551 | 1.46395 | 3.1017 | 59.1 | -0.2736 | -0.0664 | 0.2072 | 852.8988 | 0.094098 | -398.587858 | -398.580263 | -398.579319 | -398.62045 | 26.048 | O=CC1(CCO1)C#N | N#CC1(C=O)CCO1 | false | CCC1(CC)CCC1 | C1COC1 | 111.1 | 24.977 | -0.13202 | 3 | 0 |
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