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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
69,286 | 4.08225 | 1.12089 | 0.98164 | 1.9438 | 83.85 | -0.2306 | -0.0299 | 0.2007 | 1,223.1126 | 0.134277 | -384.658414 | -384.650128 | -384.649184 | -384.690936 | 32.098 | CC12CC=C(C#C)C1O2 | C#CC1=CCC2(C)OC12 | false | CCC1CCC2(C)CC12 | C1=CC2OC2C1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
114,245 | 2.87397 | 1.03606 | 0.89278 | 0.8544 | 79.25 | -0.231 | 0.0726 | 0.3036 | 1,372.3656 | 0.180746 | -424.184959 | -424.175102 | -424.174158 | -424.220447 | 36.256 | OCC1CC2(CC2O)C1 | OCC1CC2(C1)CC2O | false | CCC1CC2(C1)CC2C | C1CC2(C1)CC2 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
100,120 | 3.70529 | 0.83428 | 0.81722 | 2.6795 | 82.26 | -0.2587 | 0.0608 | 0.3195 | 1,548.1977 | 0.202779 | -425.41105 | -425.400411 | -425.399467 | -425.446584 | 39.551 | CCC(C)(O)CC1CO1 | CCC(C)(O)CC1CO1 | true | CCC(C)(C)CC1CC1 | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
8,576 | 3.50921 | 1.92178 | 1.70678 | 1.5997 | 73.06 | -0.2342 | 0.0802 | 0.3144 | 873.8027 | 0.179666 | -349.001001 | -348.993891 | -348.992947 | -349.032183 | 28.532 | CC1CC2CC(C1)O2 | CC1CC2CC(C1)O2 | true | CC1CC2CC(C1)C2 | C1CC2CC(C1)O2 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
42,386 | 3.68882 | 0.96015 | 0.8409 | 2.5412 | 66.62 | -0.3074 | -0.0886 | 0.2188 | 1,288.3292 | 0.062841 | -451.527489 | -451.518858 | -451.517914 | -451.562355 | 29.078 | N=C(OC(=O)C#C)C#N | C#CC(=O)OC(=N)C#N | false | CCC(C)CC(C)CC | 122.083 | 28.2647 | -0.33635 | 4 | 1 | |
99,849 | 2.03937 | 1.2615 | 1.19203 | 4.4439 | 78.61 | -0.2343 | 0.0267 | 0.261 | 1,234.555 | 0.182575 | -416.581659 | -416.570831 | -416.569887 | -416.616774 | 40.22 | CC(N)C(N)(CN)C#N | CC(N)C(N)(C#N)CN | false | CCC(C)(CC)C(C)C | 128.179 | 35.2352 | -1.48662 | 4 | 3 | |
120,694 | 3.02289 | 0.81121 | 0.72699 | 2.5419 | 88.17 | -0.2397 | -0.0097 | 0.23 | 1,703.6172 | 0.203713 | -388.313834 | -388.303204 | -388.30226 | -388.350377 | 38.278 | CCCC1CC1C(C)=O | CCCC1CC1C(C)=O | true | CCCC1CC1C(C)C | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
131,859 | 5.69745 | 0.78934 | 0.71098 | 1.0715 | 71.71 | -0.2001 | 0.0245 | 0.2247 | 1,533.3645 | 0.138338 | -451.34006 | -451.331426 | -451.330482 | -451.374334 | 30.954 | OCCNC1=NNC=N1 | OCCNc1nc[nH]n1 | false | CCCCC1CCCC1 | c1nc[nH]n1 | 128.135 | 31.9582 | -0.7911 | 4 | 3 |
128,712 | 3.3693 | 1.33863 | 0.96978 | 5.4704 | 63.77 | -0.2428 | 0.0238 | 0.2666 | 1,154.7703 | 0.112054 | -491.10036 | -491.091645 | -491.090701 | -491.134339 | 29.871 | COC1=NOC(=O)N1C | COc1noc(=O)n1C | false | CCC1CCC(C)C1C | O=c1[nH]cno1 | 130.103 | 28.296 | -0.6181 | 5 | 0 |
67,150 | 2.47318 | 1.71858 | 1.5702 | 3.7133 | 71.95 | -0.2295 | -0.0297 | 0.1997 | 951.9443 | 0.135898 | -421.792854 | -421.785459 | -421.784515 | -421.824552 | 28.877 | CC12C3CC1C(=O)C2O3 | CC12C3CC1C(=O)C2O3 | true | CC1C2CC3CC1C32C | O=C1C2CC3OC1C32 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
36,584 | 2.9752 | 0.92148 | 0.76754 | 4.529 | 79.17 | -0.2722 | 0.0166 | 0.2888 | 1,461.3949 | 0.134627 | -380.821202 | -380.811935 | -380.810991 | -380.855904 | 33.552 | C#CCCC1(CN1)C#N | C#CCCC1(C#N)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 120.155 | 34.4137 | 0.26538 | 2 | 1 |
60,092 | 2.3667 | 1.26011 | 0.9877 | 3.0216 | 72.83 | -0.2614 | -0.0395 | 0.2219 | 1,265.2666 | 0.155951 | -460.152128 | -460.14237 | -460.141426 | -460.186979 | 35.438 | CC(O)CC1(CO1)C=O | CC(O)CC1(C=O)CO1 | false | CCC1(CC(C)C)CC1 | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
35,575 | 2.95488 | 1.4348 | 1.21074 | 4.9606 | 75.08 | -0.2644 | 0.0261 | 0.2905 | 1,062.2645 | 0.150319 | -401.958732 | -401.951224 | -401.95028 | -401.991272 | 28.751 | N#CC1CC2COCC12 | N#CC1CC2COCC12 | true | CCC1CC2CCCC12 | C1CC2COCC12 | 123.155 | 31.519 | 0.79248 | 2 | 0 |
55,174 | 2.90472 | 1.45821 | 1.33098 | 3.3305 | 67.68 | -0.2423 | -0.0158 | 0.2265 | 1,027.2965 | 0.134089 | -458.92873 | -458.920365 | -458.91942 | -458.962774 | 30.035 | CC(=O)C1OC2COC12 | CC(=O)C1OC2COC21 | false | CC(C)C1CC2CCC21 | C1OC2COC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
11,406 | 3.97399 | 1.55137 | 1.22874 | 2.0626 | 66.03 | -0.2504 | 0.0288 | 0.2792 | 1,013.4771 | 0.141832 | -401.023104 | -401.014929 | -401.013985 | -401.055998 | 28.969 | COC1CN=C(C)O1 | COC1CN=C(C)O1 | true | CCC1CCC(C)C1 | C1=NCCO1 | 115.132 | 29.858 | 0.4075 | 3 | 0 |
7,773 | 3.26123 | 1.62509 | 1.16239 | 1.7302 | 76.39 | -0.2417 | 0.0165 | 0.2582 | 1,064.4867 | 0.178135 | -349.02598 | -349.017908 | -349.016964 | -349.057997 | 31.543 | CC1CC=CC(O)C1 | CC1CC=CC(O)C1 | true | CC1CCCC(C)C1 | C1=CCCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
41,369 | 2.50687 | 1.91852 | 1.83055 | 2.6597 | 74.82 | -0.2217 | 0.0056 | 0.2273 | 888.2635 | 0.149903 | -401.894055 | -401.887187 | -401.886242 | -401.924983 | 28.273 | C1NC23COC12C=CC3 | C1=CC23CNC2(C1)CO3 | false | C1CC23CCC2(C1)CC3 | C1=CC23CNC2(C1)CO3 | 123.155 | 33.1737 | 0.0573 | 2 | 1 |
43,613 | 2.43326 | 1.45914 | 1.05938 | 2.8557 | 61.18 | -0.3263 | -0.0681 | 0.2581 | 1,060.339 | 0.064639 | -451.569056 | -451.561389 | -451.560445 | -451.601787 | 26.95 | O=C1CC(O1)(C#N)C#N | N#CC1(C#N)CC(=O)O1 | false | CCC1(CC)CC(C)C1 | O=C1CCO1 | 122.083 | 24.666 | -0.28074 | 4 | 0 |
6,072 | 4.42141 | 1.25149 | 1.23062 | 2.8194 | 58.26 | -0.255 | 0.0159 | 0.2709 | 1,035.9462 | 0.116767 | -437.005379 | -436.996403 | -436.995459 | -437.040341 | 30.547 | CC(=O)OCC(N)=O | CC(=O)OCC(N)=O | true | CC(C)CCC(C)C | 117.104 | 25.8274 | -0.9652 | 3 | 1 | |
130,700 | 5.95863 | 1.06897 | 0.90637 | 3.8998 | 75.58 | -0.2539 | -0.0974 | 0.1565 | 1,165.3399 | 0.078353 | -431.659899 | -431.652726 | -431.651782 | -431.691864 | 26.596 | O=C1NN=C(C=N1)C#C | C#Cc1cnc(=O)[nH]n1 | false | CCC1CCC(C)CC1 | O=c1nccn[nH]1 | 121.099 | 30.5877 | -0.8538 | 3 | 1 |
43,307 | 2.92397 | 1.77489 | 1.40639 | 3.6063 | 76.72 | -0.2256 | -0.0459 | 0.1797 | 942.8201 | 0.138122 | -384.687784 | -384.681092 | -384.680148 | -384.7188 | 27.283 | O=C1C=CC2C3CC3C12 | O=C1C=CC2C3CC3C12 | true | CC1CCC2C3CC3C12 | O=C1C=CC2C3CC3C12 | 120.151 | 32.724 | 1.0074 | 1 | 0 |
9,601 | 4.06456 | 1.24382 | 1.21807 | 2.9238 | 62.39 | -0.2548 | -0.0587 | 0.1962 | 1,008.0689 | 0.1042 | -419.680536 | -419.672596 | -419.671652 | -419.713165 | 28.36 | OC1(CC1C=O)C=O | O=CC1CC1(O)C=O | false | CCC1CC1(C)CC | C1CC1 | 114.1 | 25.1848 | -0.8648 | 3 | 1 |
392 | 6.83866 | 1.88641 | 1.61861 | 1.3482 | 60.09 | -0.2625 | 0.0783 | 0.3408 | 798.4108 | 0.164837 | -272.838189 | -272.830053 | -272.829108 | -272.870013 | 28.743 | CCC(C)CO | CCC(C)CO | true | CCC(C)CC | 88.15 | 26.5408 | 1.0248 | 1 | 1 | |
26,428 | 3.52051 | 1.07277 | 1.03465 | 2.0659 | 75.79 | -0.2264 | -0.0306 | 0.1958 | 1,213.7791 | 0.136331 | -418.060511 | -418.051861 | -418.050917 | -418.095383 | 30.793 | CC(C=O)C1=NC=CN1 | CC(C=O)c1ncc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 124.143 | 33.0667 | 0.7121 | 2 | 1 |
112,304 | 2.95227 | 1.25843 | 0.96441 | 3.2376 | 80.02 | -0.2163 | -0.014 | 0.2023 | 1,257.8797 | 0.171217 | -403.152975 | -403.144474 | -403.14353 | -403.186192 | 32.595 | CCN1CC(=O)C2CC12 | CCN1CC(=O)C2CC21 | false | CCC1CC(C)C2CC12 | O=C1CNC2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
77,359 | 3.11038 | 1.26124 | 0.93999 | 1.024 | 71.52 | -0.2364 | -0.0474 | 0.189 | 1,200.6581 | 0.135663 | -455.168243 | -455.159383 | -455.158439 | -455.202587 | 31.118 | CN1C(COC1=N)C=O | CN1C(=N)OCC1C=O | false | CCC1CCC(C)C1C | N=C1NCCO1 | 128.131 | 31.2937 | -0.54933 | 3 | 1 |
38,617 | 2.64432 | 2.21966 | 1.63094 | 1.4679 | 77.07 | -0.2167 | 0.0907 | 0.3074 | 887.8798 | 0.162601 | -385.853487 | -385.847099 | -385.846155 | -385.883783 | 27.671 | C1C2OC3C4CCC12C34 | C1CC23CC2OC2C1C23 | false | C1CC23CC2CC2C1C23 | C1CC23CC2OC2C1C23 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
1,698 | 4.37718 | 2.11946 | 1.87211 | 4.1171 | 64.59 | -0.3031 | 0.033 | 0.3361 | 748.5932 | 0.137225 | -288.653529 | -288.646408 | -288.645464 | -288.684349 | 26.425 | CC1(CCC1)C#N | CC1(C#N)CCC1 | false | CCC1(C)CCC1 | C1CCC1 | 95.145 | 27.571 | 1.70018 | 1 | 0 |
105,114 | 2.86391 | 1.16049 | 1.0183 | 0.933 | 74.5 | -0.2417 | 0.0566 | 0.2983 | 1,251.4047 | 0.17116 | -440.227465 | -440.21829 | -440.217346 | -440.262339 | 33.527 | OCC1(CN1)C1CCO1 | OCC1(C2CCO2)CN1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CN2)O1 | 129.159 | 32.1765 | -0.8904 | 3 | 2 |
10,134 | 2.76062 | 1.25471 | 0.90901 | 0.7064 | 79.7 | -0.2602 | 0.0352 | 0.2954 | 1,288.1294 | 0.150357 | -310.603406 | -310.593807 | -310.592862 | -310.637833 | 34.643 | CCCC(C#C)C#C | C#CC(C#C)CCC | false | CCCC(CC)CC | 106.168 | 36.064 | 1.6691 | 0 | 0 | |
98,190 | 2.96856 | 1.01263 | 0.91714 | 1.627 | 82.36 | -0.2621 | 0.0182 | 0.2802 | 1,434.4798 | 0.202467 | -425.473462 | -425.462054 | -425.46111 | -425.510328 | 40.603 | CCC(C)(C)C(=O)OC | CCC(C)(C)C(=O)OC | true | CCC(C)C(C)(C)CC | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
121,977 | 2.45152 | 0.78666 | 0.66232 | 2.1946 | 76.81 | -0.2473 | -0.0236 | 0.2237 | 1,728.3669 | 0.178817 | -461.361419 | -461.350457 | -461.349513 | -461.399556 | 37.774 | CC(CC=O)OCCO | CC(CC=O)OCCO | true | CCCCC(C)CCC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
106,832 | 2.11942 | 1.43365 | 1.00078 | 1.0031 | 82.71 | -0.215 | 0.0558 | 0.2708 | 1,286.3221 | 0.193746 | -404.308247 | -404.298443 | -404.297499 | -404.342973 | 36.602 | CCC12CCC1(CO)N2 | CCC12CCC1(CO)N2 | true | CCC12CCC1(CC)C2 | C1CC2NC12 | 127.187 | 35.2085 | 0.2633 | 2 | 2 |
28,853 | 3.40716 | 1.33162 | 0.99629 | 4.5914 | 82.2 | -0.2248 | -0.0701 | 0.1547 | 1,127.7928 | 0.114775 | -416.830989 | -416.823649 | -416.822705 | -416.863118 | 28.334 | OC1=CC=NC(=N)C=C1 | N=c1ccc(O)ccn1 | false | CC1CCCC(C)CC1 | N=c1cccccn1 | 122.127 | 31.7565 | 0.26667 | 3 | 2 |
123,464 | 5.21457 | 0.94452 | 0.83496 | 1.89 | 70.15 | -0.2588 | -0.002 | 0.2568 | 1,322.4853 | 0.126522 | -434.046639 | -434.038965 | -434.038021 | -434.080227 | 27.628 | C(C1CO1)C1=NNN=C1 | c1n[nH]nc1CC1CO1 | false | C1CCC(CC2CC2)C1 | c1n[nH]nc1CC1CO1 | 125.131 | 29.8267 | -0.254 | 3 | 1 |
21,940 | 7.13726 | 1.31994 | 1.12173 | 5.2601 | 48.93 | -0.2863 | -0.0172 | 0.2691 | 953.2026 | 0.07094 | -471.676354 | -471.6693 | -471.668356 | -471.708539 | 23.872 | OCC1=NOC(=O)O1 | O=c1onc(CO)o1 | false | CCC1CCC(C)C1 | O=c1ocno1 | 117.06 | 20.9618 | -0.8799 | 5 | 1 |
23,406 | 2.93426 | 1.42529 | 1.37745 | 0.7364 | 67.94 | -0.2516 | -0.0075 | 0.2442 | 996.0702 | 0.125493 | -474.958165 | -474.950936 | -474.949992 | -474.989863 | 28.103 | ON=C1C2COC1CO2 | ON=C1C2COC1CO2 | true | CCC1C2CCC1CC2 | N=C1C2COC1CO2 | 129.115 | 28.7015 | -0.3858 | 4 | 1 |
1,993 | 6.82639 | 1.6499 | 1.46856 | 2.3559 | 54.31 | -0.265 | 0.0562 | 0.3212 | 828.8 | 0.113187 | -361.740252 | -361.733043 | -361.732099 | -361.772159 | 25.817 | NC(=O)OC1CC1 | NC(=O)OC1CC1 | true | CC(C)CC1CC1 | C1CC1 | 101.105 | 23.6904 | 0.2441 | 2 | 1 |
102,555 | 2.12836 | 1.28612 | 1.05033 | 3.3171 | 78.49 | -0.2433 | 0.0621 | 0.3053 | 1,286.1225 | 0.192383 | -441.441002 | -441.430542 | -441.429598 | -441.476666 | 38.107 | COC(CO)C1(C)CN1 | COC(CO)C1(C)CN1 | true | CCC(CC)C1(C)CC1 | C1CN1 | 131.175 | 34.2905 | -0.6444 | 3 | 2 |
56,490 | 2.10898 | 1.41824 | 0.88041 | 3.6688 | 80.56 | -0.2778 | 0.0091 | 0.287 | 1,266.5386 | 0.120631 | -363.554124 | -363.544242 | -363.543298 | -363.588998 | 35.502 | CC(C#N)C(C#C)C#C | C#CC(C#C)C(C)C#N | false | CCC(C)C(CC)CC | 117.151 | 35.933 | 1.02868 | 1 | 0 | |
121,940 | 4.76102 | 0.64991 | 0.61272 | 1.1296 | 83.62 | -0.2527 | 0.0891 | 0.3417 | 1,903.2769 | 0.203307 | -425.40054 | -425.389819 | -425.388875 | -425.437333 | 37.957 | CCOCC(C)C1CO1 | CCOCC(C)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
113,165 | 3.10227 | 0.98402 | 0.86174 | 5.4626 | 75.87 | -0.2457 | 0.0234 | 0.2692 | 1,413.2927 | 0.170555 | -440.316629 | -440.306969 | -440.306025 | -440.351385 | 35.839 | CCC1CC1([NH3+])C([O-])=O | CCC1CC1([NH3+])C(=O)[O-] | false | CCC1CC1(C)C(C)C | C1CC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
20,148 | 4.05043 | 2.32086 | 1.99979 | 0.0377 | 72.82 | -0.2163 | 0.0909 | 0.3072 | 755.3308 | 0.156021 | -310.627515 | -310.621442 | -310.620497 | -310.657237 | 25.774 | CC1C2C3C2C2C3C12 | CC1C2C3C2C2C1C32 | false | CC1C2C3C2C2C1C32 | C1C2C3C2C2C1C32 | 106.168 | 30.104 | 1.3741 | 0 | 0 |
65,189 | 2.59755 | 1.17275 | 1.07534 | 4.2235 | 77.17 | -0.235 | -0.0168 | 0.2182 | 1,227.5756 | 0.158428 | -419.160904 | -419.151812 | -419.150868 | -419.19543 | 33.543 | CC1(CN1)C1NC1C=O | CC1(C2NC2C=O)CN1 | false | CCC1CC1C1(C)CC1 | C1NC1C1CN1 | 126.159 | 33.1834 | -1.1124 | 3 | 2 |
16,627 | 3.10028 | 2.35512 | 1.55712 | 4.0969 | 63.39 | -0.2678 | 0.0088 | 0.2766 | 826.328 | 0.131371 | -383.774206 | -383.76731 | -383.766366 | -383.805221 | 26.53 | CC1C2CC2OC1=O | CC1C(=O)OC2CC21 | false | CC1CC2CC2C1C | O=C1CC2CC2O1 | 112.128 | 27.151 | 0.5678 | 2 | 0 |
64,931 | 4.17723 | 0.70919 | 0.66321 | 2.2893 | 88.4 | -0.2285 | 0.0309 | 0.2595 | 1,743.5563 | 0.159143 | -381.986154 | -381.976766 | -381.975822 | -382.022121 | 34.003 | CC1(CN1)C#CC1CN1 | CC1(C#CC2CN2)CN1 | false | CC1(CCC2CC2)CC1 | C(#CC1CN1)C1CN1 | 122.171 | 35.9744 | -0.6765 | 2 | 2 |
4,122 | 3.65889 | 1.65619 | 1.29229 | 1.1696 | 73.11 | -0.2272 | 0.0191 | 0.2463 | 968.3299 | 0.141188 | -363.797894 | -363.789997 | -363.789053 | -363.829814 | 30.015 | CC12CC1CC2=NO | CC12CC1CC2=NO | true | CCC1CC2CC12C | N=C1CC2CC12 | 111.144 | 30.0525 | 1.2465 | 2 | 1 |
26,967 | 3.10792 | 1.26688 | 0.95738 | 2.257 | 72.51 | -0.189 | 0.0497 | 0.2387 | 1,186.4476 | 0.124447 | -437.88926 | -437.880937 | -437.879993 | -437.923124 | 30.678 | OC1=C(C=CN1)C1CO1 | Oc1[nH]ccc1C1CO1 | false | CC1CCCC1C1CC1 | c1cc(C2CO2)c[nH]1 | 125.127 | 31.1505 | 0.7916 | 2 | 2 |
24,930 | 5.32044 | 1.39497 | 1.1052 | 2.9117 | 62.55 | -0.211 | 0.0003 | 0.2114 | 984.5895 | 0.078888 | -472.622604 | -472.616236 | -472.615292 | -472.653649 | 24.345 | N=C1OC2=C(O1)C=CO2 | N=c1oc2ccoc2o1 | false | CC1CC2CCCC2C1 | N=c1oc2ccoc2o1 | 125.083 | 26.6007 | 1.09827 | 4 | 1 |
1,671 | 4.40787 | 1.6484 | 1.41801 | 1.3506 | 60.59 | -0.241 | -0.0106 | 0.2304 | 904.0776 | 0.145414 | -346.874234 | -346.865253 | -346.864308 | -346.90804 | 30.722 | CC(CO)C(C)=O | CC(=O)C(C)CO | false | CCC(C)C(C)C | 102.133 | 26.9308 | 0.2038 | 2 | 1 | |
78,056 | 2.92279 | 1.32843 | 1.07595 | 2.1936 | 74.02 | -0.2492 | -0.0376 | 0.2117 | 1,125.1811 | 0.134021 | -421.789249 | -421.780796 | -421.779852 | -421.822766 | 30.868 | CC1C2C(C=O)C1C2=O | CC1C2C(=O)C1C2C=O | false | CCC1C2C(C)C1C2C | O=C1C2CC1C2 | 124.139 | 30.705 | 0.2663 | 2 | 0 |
28,154 | 5.05551 | 1.22687 | 0.99948 | 2.3183 | 77.72 | -0.2028 | -0.0118 | 0.191 | 1,147.676 | 0.125983 | -400.785241 | -400.778012 | -400.777068 | -400.816844 | 27.71 | CC1=CC2=C(C1)OC=N2 | CC1=Cc2ncoc2C1 | false | CC1CC2CCCC2C1 | C1=Cc2ncoc2C1 | 121.139 | 33.858 | 1.634 | 2 | 0 |
122,477 | 3.46134 | 0.65992 | 0.58807 | 0.8342 | 86.05 | -0.2409 | 0.0501 | 0.291 | 1,886.4952 | 0.18024 | -387.040812 | -387.030396 | -387.029452 | -387.077316 | 37.619 | OCCCC1CC1C#C | C#CC1CC1CCCO | false | CCCCC1CC1CC | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
35,865 | 2.14488 | 1.69562 | 1.18422 | 2.8217 | 74.91 | -0.2762 | 0.0256 | 0.3018 | 1,085.754 | 0.148692 | -401.959544 | -401.95144 | -401.950496 | -401.993021 | 30.511 | N#CC1CCCC11CO1 | N#CC1CCCC12CO2 | false | CCC1CCCC12CC2 | C1CCC2(C1)CO2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
66,135 | 2.51272 | 1.46482 | 1.41219 | 1.8041 | 74.75 | -0.2395 | -0.0278 | 0.2116 | 1,049.274 | 0.15833 | -423.032003 | -423.02351 | -423.022566 | -423.065232 | 32.216 | CC1(OCC2CC12)C=O | CC1(C=O)OCC2CC21 | false | CCC1(C)CCC2CC21 | C1OCC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
96,327 | 1.86772 | 1.5696 | 0.93392 | 1.0597 | 89.33 | -0.2399 | 0.0818 | 0.3217 | 1,371.5019 | 0.229715 | -389.513048 | -389.503264 | -389.50232 | -389.54737 | 37.858 | CC1CCCCC(C)O1 | CC1CCCCC(C)O1 | true | CC1CCCCC(C)C1 | C1CCCOCC1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
43,518 | 2.67621 | 1.47738 | 1.04021 | 2.4484 | 66.65 | -0.2791 | -0.0143 | 0.2648 | 1,082.1984 | 0.089242 | -452.762918 | -452.755157 | -452.754213 | -452.795788 | 28.473 | N=C1NC(=O)OC1C#C | C#CC1OC(=O)NC1=N | false | CCC1CC(C)CC1C | N=C1COC(=O)N1 | 124.099 | 29.9644 | -0.29473 | 3 | 2 |
90,657 | 3.8767 | 1.0275 | 0.97145 | 3.5523 | 80.79 | -0.2397 | -0.0227 | 0.217 | 1,299.6079 | 0.169438 | -403.118275 | -403.10917 | -403.108226 | -403.151907 | 34.17 | CC1CN2C1C2(C)C=O | CC1CN2C1C2(C)C=O | true | CCC1(C)C2CC(C)C21 | C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
435 | 4.53978 | 4.15272 | 2.54101 | 2.3269 | 49.4 | -0.2442 | 0.0626 | 0.3069 | 539.14 | 0.118783 | -307.544728 | -307.538101 | -307.537157 | -307.575262 | 23.068 | CC1OCC1O | CC1OCC1O | true | CC1CCC1C | C1COC1 | 88.106 | 21.4208 | -0.234 | 2 | 1 |
5,224 | 6.42124 | 1.06189 | 0.984 | 3.3909 | 74.46 | -0.2134 | 0.0366 | 0.25 | 1,228.1524 | 0.155633 | -344.035813 | -344.02774 | -344.026796 | -344.069704 | 29.152 | CCCC1=NC=CN1 | CCCc1ncc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 110.16 | 32.5827 | 1.3622 | 1 | 1 |
89,415 | 2.58111 | 1.38878 | 1.06116 | 1.0807 | 84.44 | -0.2493 | 0.0769 | 0.3262 | 1,233.7758 | 0.2058 | -388.291175 | -388.28193 | -388.280986 | -388.324474 | 36.968 | CC1CC2(O)CC2C1C | CC1CC2(O)CC2C1C | true | CC1CC2(C)CC2C1C | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
79,520 | 2.93433 | 1.5301 | 1.23821 | 2.2362 | 80.65 | -0.2239 | 0.0687 | 0.2926 | 1,089.1098 | 0.183354 | -387.037094 | -387.029186 | -387.028242 | -387.069238 | 31.929 | CC1C2C3OC2C3C1C | CC1C(C)C2C3OC2C13 | false | CC1C(C)C2C3CC2C13 | C1CC2C3OC2C13 | 124.183 | 33.969 | 1.2856 | 1 | 0 |
115,635 | 2.38631 | 1.3088 | 1.03261 | 1.414 | 72.92 | -0.2282 | 0.063 | 0.2912 | 1,233.1758 | 0.156638 | -460.101176 | -460.091767 | -460.090823 | -460.135819 | 34.128 | COC1COC11CC1O | COC1COC12CC2O | false | CCC1CCC12CC2C | C1CC2(CC2)O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
102,615 | 1.61676 | 1.38299 | 0.89459 | 1.8965 | 82.75 | -0.2653 | 0.0205 | 0.2859 | 1,457.264 | 0.202208 | -425.484672 | -425.473053 | -425.472109 | -425.524458 | 39.887 | CCC(CC)OC(C)=O | CCC(CC)OC(C)=O | true | CCC(CC)CC(C)C | 130.187 | 36.136 | 1.7381 | 2 | 0 | |
6,646 | 7.25082 | 0.80705 | 0.73621 | 2.9151 | 67.3 | -0.2794 | 0.0171 | 0.2965 | 1,459.5875 | 0.129306 | -379.94618 | -379.937252 | -379.936308 | -379.980716 | 30.33 | CC(=N)OCCC#N | CC(=N)OCCC#N | true | CCCCCC(C)C | 112.132 | 29.5827 | 0.91385 | 3 | 1 | |
905 | 7.60574 | 2.0668 | 1.64202 | 3.0931 | 56.09 | -0.1973 | 0.0318 | 0.229 | 720.9454 | 0.103405 | -340.672417 | -340.665966 | -340.665022 | -340.70269 | 23.4 | CN1C=NC(O)=C1 | Cn1cnc(O)c1 | false | CC1CCC(C)C1 | c1c[nH]cn1 | 98.105 | 24.8728 | 0.1257 | 3 | 1 |
126,767 | 2.46263 | 1.33733 | 0.93244 | 1.9497 | 84.06 | -0.1905 | 0.0363 | 0.2268 | 1,308.7311 | 0.171732 | -399.364643 | -399.354978 | -399.354034 | -399.399544 | 35.407 | CCN1N=C(N)C=C1C | CCn1nc(N)cc1C | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 125.175 | 37.0504 | 0.79362 | 3 | 1 |
68,689 | 2.74016 | 1.82862 | 1.54629 | 2.23 | 74.3 | -0.2504 | 0.0011 | 0.2515 | 947.6153 | 0.161064 | -423.036973 | -423.029706 | -423.028762 | -423.068033 | 30.167 | CC12CCOC(O1)C=C2 | CC12C=CC(OCC1)O2 | false | CC12CCCC(CC1)C2 | C1=CC2OCCC1O2 | 126.155 | 32.987 | 1.0779 | 2 | 0 |
57,705 | 3.01633 | 0.76382 | 0.71904 | 2.5193 | 86.23 | -0.2505 | -0.0229 | 0.2276 | 1,649.2591 | 0.177964 | -387.072662 | -387.061722 | -387.060778 | -387.109267 | 39.374 | CC(C)(CCC=O)C#C | C#CC(C)(C)CCC=O | false | CCCCC(C)(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
48,120 | 3.28605 | 1.26013 | 1.03739 | 1.0398 | 62.98 | -0.2549 | -0.1095 | 0.1454 | 1,104.6824 | 0.100077 | -473.84173 | -473.833674 | -473.83273 | -473.875744 | 27.548 | O=CC(=O)C1CN=CO1 | O=CC(=O)C1CN=CO1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 127.099 | 29.303 | -0.8185 | 4 | 0 |
56,520 | 2.59841 | 1.26573 | 1.06083 | 2.2977 | 72.84 | -0.2722 | -0.0022 | 0.27 | 1,161.5721 | 0.135015 | -414.19793 | -414.18785 | -414.186906 | -414.23249 | 36.458 | CC(N)(C#N)C(N)C#N | CC(N)(C#N)C(N)C#N | true | CCC(C)C(C)(C)CC | 124.147 | 31.7938 | -0.92174 | 4 | 2 | |
47,570 | 2.65045 | 1.64319 | 1.10249 | 3.6054 | 68.8 | -0.2557 | 0.002 | 0.2577 | 1,070.6624 | 0.136704 | -458.960848 | -458.953167 | -458.952223 | -458.993565 | 29.089 | O=C1COCC2CC2O1 | O=C1COCC2CC2O1 | true | CC1CCCC2CC2C1 | O=C1COCC2CC2O1 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
83,924 | 2.49905 | 1.43606 | 1.20229 | 3.0803 | 76.86 | -0.2477 | -0.0221 | 0.2255 | 1,111.9839 | 0.15944 | -423.033562 | -423.025117 | -423.024173 | -423.066522 | 31.693 | CC1C2COCC12C=O | CC1C2COCC12C=O | true | CCC12CCCC1C2C | C1OCC2CC12 | 126.155 | 31.97 | 0.4678 | 2 | 0 |
18,289 | 3.06912 | 2.34411 | 2.156 | 2.614 | 60.67 | -0.2366 | 0.008 | 0.2446 | 722.701 | 0.120808 | -399.782086 | -399.775551 | -399.774607 | -399.812523 | 25.372 | OC1C2COC=NC12 | OC1C2COC=NC12 | true | CC1C2CCCCC12 | C1=NC2CC2CO1 | 113.116 | 27.7288 | -0.5958 | 3 | 1 |
107,038 | 3.89248 | 1.12161 | 0.99895 | 2.857 | 79.64 | -0.2323 | 0.0044 | 0.2367 | 1,253.4109 | 0.171641 | -403.130995 | -403.122403 | -403.121458 | -403.164131 | 33.451 | CCC12NC1C(O)C=C2 | CCC12C=CC(O)C1N2 | false | CCC12CCC(C)C1C2 | C1=CC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
51,573 | 3.84467 | 0.78255 | 0.70196 | 3.1015 | 81.37 | -0.2354 | -0.0214 | 0.2141 | 1,619.4179 | 0.169073 | -403.104647 | -403.095277 | -403.094332 | -403.140314 | 33.73 | O=CCN1CC1C1CC1 | O=CCN1CC1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1C1CN1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
125,431 | 5.12318 | 1.0637 | 0.92207 | 1.8691 | 72.67 | -0.2396 | -0.0106 | 0.229 | 1,256.6664 | 0.12472 | -434.048633 | -434.040566 | -434.039622 | -434.082224 | 28.721 | CC1=NC(=NO1)N1CC1 | Cc1nc(N2CC2)no1 | false | CC1CCC(C2CC2)C1 | c1nc(N2CC2)no1 | 125.131 | 31.248 | 0.19802 | 4 | 0 |
124,578 | 4.09207 | 0.9391 | 0.90172 | 3.2381 | 80.12 | -0.2597 | 0.011 | 0.2707 | 1,385.1935 | 0.172483 | -399.365604 | -399.356622 | -399.355678 | -399.400218 | 32.611 | CC(C)CN1C=NC=N1 | CC(C)Cn1cncn1 | false | CC(C)CC1CCCC1 | c1nc[nH]n1 | 125.175 | 34.86 | 0.9341 | 3 | 0 |
21,639 | 6.5728 | 1.69602 | 1.38353 | 2.495 | 64.8 | -0.2067 | 0.0204 | 0.2271 | 854.7875 | 0.110547 | -374.890717 | -374.884235 | -374.88329 | -374.921326 | 24.419 | NC1=NN2CCC2=N1 | Nc1nc2n(n1)CC2 | false | CC1CC2CCC2C1 | c1nc2n(n1)CC2 | 110.12 | 28.1384 | -0.5836 | 4 | 1 |
13,744 | 3.16416 | 1.67533 | 1.41278 | 4.3797 | 59.05 | -0.2581 | -0.0106 | 0.2474 | 885.7633 | 0.096046 | -394.795677 | -394.788016 | -394.787072 | -394.828065 | 27.355 | NC(=O)C1NC1C#N | N#CC1NC1C(N)=O | false | CCC1CC1C(C)C | C1CN1 | 111.104 | 25.5191 | -1.66432 | 3 | 2 |
99,527 | 2.01815 | 1.42311 | 1.0391 | 3.7122 | 75.84 | -0.2823 | 0.0218 | 0.304 | 1,248.2537 | 0.166424 | -440.290954 | -440.279813 | -440.278869 | -440.326938 | 39.326 | COC(C#N)C(C)(C)O | COC(C#N)C(C)(C)O | true | CCC(CC)C(C)(C)C | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
59,884 | 3.92835 | 0.84309 | 0.78996 | 1.6208 | 81.3 | -0.265 | 0.0187 | 0.2837 | 1,566.3279 | 0.1808 | -424.266233 | -424.256257 | -424.255312 | -424.301747 | 36.231 | CC(C)OC(=O)C1CC1 | CC(C)OC(=O)C1CC1 | true | CC(C)CC(C)C1CC1 | C1CC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
85,056 | 2.19308 | 1.67315 | 1.07497 | 3.9958 | 79.4 | -0.2306 | 0.0595 | 0.2902 | 1,182.6265 | 0.183423 | -420.470543 | -420.461103 | -420.460159 | -420.504317 | 35.507 | CC1NC(=O)N(C)C1C | CC1NC(=O)N(C)C1C | true | CC1CC(C)C(C)C1C | O=C1NCCN1 | 128.175 | 35.2187 | 0.4184 | 1 | 1 |
61,207 | 1.77542 | 1.40005 | 0.95106 | 3.9313 | 81.68 | -0.2406 | 0.0322 | 0.2728 | 1,319.7279 | 0.168006 | -403.142766 | -403.132148 | -403.131203 | -403.179255 | 37.625 | CC(CC#C)N(C)C=O | C#CCC(C)N(C)C=O | false | CCCC(C)C(C)CC | 125.171 | 36.739 | 0.4864 | 1 | 0 | |
71,759 | 3.3005 | 1.85835 | 1.55382 | 1.3106 | 77.65 | -0.2426 | 0.0753 | 0.3179 | 905.9393 | 0.161876 | -385.842253 | -385.835774 | -385.83483 | -385.872558 | 28.214 | OC12CC3C4CC(C14)C23 | OC12CC3C4CC(C41)C32 | false | CC12CC3C4CC(C41)C32 | C1C2C3CC4C2C1C34 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
36,500 | 3.6943 | 0.96036 | 0.80855 | 0.6769 | 89.64 | -0.2377 | 0.0299 | 0.2675 | 1,441.5191 | 0.183079 | -349.945079 | -349.936197 | -349.935253 | -349.978743 | 34.418 | C#CCC1CCC=CC1 | C#CCC1CC=CCC1 | false | CCCC1CCCCC1 | C1=CCCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
67,318 | 3.27073 | 1.4182 | 1.2133 | 1.47 | 79.16 | -0.2448 | 0.0468 | 0.2917 | 1,053.2423 | 0.134876 | -384.578593 | -384.570864 | -384.56992 | -384.610492 | 30.895 | OC12C3CC1C3C2C#C | C#CC1C2C3CC2C13O | false | CCC1C2C3CC2C13C | C1C2C3CC2C13 | 120.151 | 32.3598 | 0.2464 | 1 | 1 |
82,170 | 2.95313 | 1.66535 | 1.31756 | 3.4748 | 66.32 | -0.2511 | 0.0487 | 0.2998 | 987.7309 | 0.135186 | -458.923854 | -458.91611 | -458.915166 | -458.955756 | 30.326 | CC12OC1C(O)C1OC21 | CC12OC1C(O)C1OC12 | false | CC1C2CC2C2(C)CC12 | C1C2OC2C2OC12 | 128.127 | 27.9458 | -0.7142 | 3 | 1 |
25,188 | 2.60192 | 1.78698 | 1.11141 | 3.3339 | 77.9 | -0.2322 | -0.0793 | 0.1529 | 1,019.0302 | 0.103341 | -432.891883 | -432.884617 | -432.883673 | -432.924304 | 27.091 | N=C1C=NC=CNC1=O | N=c1cncc[nH]c1=O | false | CC1CCCCCC1C | N=c1cncc[nH]c1=O | 123.115 | 30.7124 | -0.75063 | 3 | 2 |
110,063 | 2.31383 | 1.40963 | 1.17535 | 2.8506 | 74.35 | -0.2451 | 0.0622 | 0.3073 | 1,174.7279 | 0.181707 | -461.354181 | -461.344468 | -461.343523 | -461.389265 | 35.399 | COC1C(O)COC1C | COC1C(O)COC1C | true | CCC1C(C)CCC1C | C1CCOC1 | 132.159 | 32.2178 | -0.219 | 3 | 1 |
8,147 | 4.35773 | 1.61253 | 1.35079 | 1.9818 | 73.36 | -0.2318 | 0.0093 | 0.2411 | 970.1667 | 0.152876 | -347.81022 | -347.802442 | -347.801497 | -347.841811 | 29.948 | CC1=CC2OC2(C)C1 | CC1=CC2OC2(C)C1 | true | CC1CC2CC2(C)C1 | C1=CC2OC2C1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
18,310 | 3.68729 | 2.07985 | 1.43648 | 2.5131 | 71.68 | -0.2365 | -0.016 | 0.2205 | 857.2162 | 0.131418 | -346.605054 | -346.598411 | -346.597467 | -346.635969 | 25.797 | O=C1CC=C2CCC12 | O=C1CC=C2CCC12 | true | CC1CCC2CCC12 | O=C1CC=C2CCC12 | 108.14 | 30.431 | 1.2956 | 1 | 0 |
125,229 | 5.77216 | 0.9389 | 0.86129 | 3.5105 | 76.78 | -0.2394 | -0.0128 | 0.2266 | 1,351.47 | 0.136864 | -417.985566 | -417.977362 | -417.976418 | -418.019219 | 29.744 | CC1=CC(=NO1)C1CN1 | Cc1cc(C2CN2)no1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CN2)no1 | 124.143 | 31.9837 | 0.62732 | 3 | 1 |
14,041 | 4.67327 | 1.64824 | 1.52436 | 1.2983 | 74.15 | -0.225 | 0.0182 | 0.2432 | 901.6138 | 0.154826 | -347.799918 | -347.79291 | -347.791966 | -347.831108 | 27.409 | C1CC2(C1)OCC=C2 | C1=CC2(CCC2)OC1 | false | C1CCC2(C1)CCC2 | C1=CC2(CCC2)OC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
123,516 | 4.18979 | 1.74676 | 1.2328 | 2.7526 | 74.97 | -0.2293 | -0.0826 | 0.1467 | 906.3343 | 0.09303 | -411.797278 | -411.791484 | -411.79054 | -411.827384 | 23.014 | C1=NC=C2C=CN=NN12 | c1cc2cncn2nn1 | false | C1CCC2CCCC2C1 | c1cc2cncn2nn1 | 120.115 | 30.782 | 0.1243 | 4 | 0 |
77,967 | 3.21224 | 1.20405 | 1.01492 | 2.2439 | 80.47 | -0.2365 | -0.0316 | 0.2049 | 1,234.0396 | 0.169347 | -403.06477 | -403.055492 | -403.054548 | -403.099741 | 33.775 | CC1C2C(C)N1C2C=O | CC1C2C(C)N1C2C=O | true | CCC1C2C(C)C1C2C | C1C2CN1C2 | 125.171 | 34.105 | 0.2763 | 2 | 0 |
53,122 | 4.4738 | 0.96092 | 0.92104 | 2.1213 | 83.59 | -0.2439 | 0.0438 | 0.2877 | 1,340.6537 | 0.148226 | -364.729299 | -364.721093 | -364.720149 | -364.763902 | 30.158 | CC#CC1C2C3CC1N23 | CC#CC1C2CC3C1N23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1N23 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
13,460 | 3.27722 | 1.19025 | 1.0639 | 0.94 | 79.43 | -0.2469 | 0.0801 | 0.327 | 1,252.7941 | 0.198524 | -350.183655 | -350.173663 | -350.172718 | -350.218775 | 35.454 | COCC1C(C)C1C | COCC1C(C)C1C | true | CCCC1C(C)C1C | C1CC1 | 114.188 | 33.694 | 1.5348 | 1 | 0 |
11,644 | 3.2573 | 1.97619 | 1.54558 | 4.1557 | 70.77 | -0.2378 | 0.0081 | 0.2459 | 859.6773 | 0.131073 | -342.718324 | -342.711214 | -342.71027 | -342.749483 | 27.27 | CN1C2CC1(C2)C#N | CN1C2CC1(C#N)C2 | false | CCC12CC(C1)C2C | C1C2CC1N2 | 108.144 | 29.129 | 0.35658 | 2 | 0 |
52,853 | 2.3289 | 1.11316 | 0.94891 | 1.7931 | 86.4 | -0.2434 | 0.0404 | 0.2838 | 1,392.2459 | 0.181639 | -387.083674 | -387.073444 | -387.0725 | -387.120868 | 36.5 | CC#CC1(O)CCCC1 | CC#CC1(O)CCCC1 | true | CCCC1(C)CCCC1 | C1CCCC1 | 124.183 | 36.8678 | 1.3148 | 1 | 1 |
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