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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
117,931 | 2.89482 | 0.76567 | 0.63882 | 2.0418 | 76.3 | -0.2581 | -0.027 | 0.2311 | 1,770.2792 | 0.179336 | -461.3808 | -461.369791 | -461.368847 | -461.418043 | 38.558 | CCC(=O)C(O)CCO | CCC(=O)C(O)CCO | true | CCCC(C)C(C)CC | 132.159 | 33.0076 | -0.2912 | 3 | 2 | |
93,729 | 3.18046 | 1.07041 | 1.02704 | 4.1649 | 72.08 | -0.2753 | 0.0193 | 0.2946 | 1,222.2431 | 0.147364 | -439.105239 | -439.096308 | -439.095363 | -439.139233 | 33.647 | OC1CCC(O)(C1)C#N | N#CC1(O)CCC(O)C1 | false | CCC1(C)CCC(C)C1 | C1CCCC1 | 127.143 | 30.4206 | -0.21412 | 3 | 2 |
20,005 | 3.93582 | 1.24902 | 1.03551 | 3.2174 | 70.56 | -0.2456 | -0.0245 | 0.2211 | 1,133.099 | 0.14164 | -363.827535 | -363.819624 | -363.81868 | -363.860684 | 28.829 | O=CC1NC1C1CC1 | O=CC1NC1C1CC1 | true | CCC1CC1C1CC1 | C1CC1C1CN1 | 111.144 | 29.4997 | -0.0643 | 2 | 1 |
32,239 | 2.55367 | 1.59229 | 0.99373 | 2.3556 | 84.96 | -0.2081 | -0.0249 | 0.1831 | 1,183.7425 | 0.149039 | -398.190063 | -398.181371 | -398.180426 | -398.223337 | 32.016 | CNC1=NC=CN=C1C | CNc1nccnc1C | false | CCC1CCCCC1C | c1cnccn1 | 123.159 | 36.3157 | 0.82672 | 3 | 1 |
50,053 | 3.27579 | 0.7813 | 0.65826 | 3.6161 | 75.54 | -0.2822 | -0.078 | 0.2042 | 1,557.9978 | 0.075189 | -435.444314 | -435.43594 | -435.434996 | -435.478606 | 28.508 | O=CC1OC1C#CC#N | N#CC#CC1OC1C=O | false | CCCCC1CC1CC | C1CO1 | 121.095 | 28.114 | -0.52032 | 3 | 0 |
8,180 | 2.70728 | 2.43477 | 1.69535 | 1.2681 | 73.85 | -0.2535 | 0.0757 | 0.3292 | 861.2897 | 0.178735 | -349.002872 | -348.995508 | -348.994564 | -349.033744 | 30.287 | CC1CC2CC1(O)C2 | CC1CC2CC1(O)C2 | true | CC1CC2CC1(C)C2 | C1CC2CC1C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
123,492 | 5.03823 | 0.95308 | 0.90282 | 0.4308 | 70.28 | -0.2434 | -0.026 | 0.2174 | 1,289.533 | 0.125455 | -434.027927 | -434.020317 | -434.019373 | -434.061496 | 27.368 | C(N1CC1)C1=NOC=N1 | c1nc(CN2CC2)no1 | false | C1CCC(CC2CC2)C1 | c1nc(CN2CC2)no1 | 125.131 | 29.575 | -0.1148 | 4 | 0 |
62,977 | 2.26044 | 1.6034 | 1.28693 | 5.088 | 75.62 | -0.274 | 0.0211 | 0.2951 | 1,063.7514 | 0.146046 | -401.930009 | -401.92132 | -401.920375 | -401.962995 | 32.875 | CC1(C)C2OC2C1C#N | CC1(C)C(C#N)C2OC21 | false | CCC1C2CC2C1(C)C | C1CC2OC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
19,321 | 4.9986 | 1.68173 | 1.49127 | 1.2774 | 72.2 | -0.2185 | 0.0275 | 0.246 | 855.2104 | 0.118157 | -325.400184 | -325.393452 | -325.392508 | -325.430695 | 27.033 | C#CC12CC1N1CC21 | C#CC12CC1N1CC12 | false | CCC12CC1C1CC12 | C1C2C1N1CC21 | 105.14 | 30.165 | 0.0761 | 1 | 0 |
23,037 | 4.10279 | 0.95582 | 0.93782 | 1.7044 | 77.85 | -0.239 | -0.0034 | 0.2356 | 1,308.873 | 0.146089 | -439.046903 | -439.037794 | -439.03685 | -439.081639 | 32.834 | CC(=NO)C1OCC=C1 | CC(=NO)C1C=CCO1 | false | CCC(C)C1CCCC1 | C1=CCOC1 | 127.143 | 33.7755 | 0.7915 | 3 | 1 |
10,155 | 2.44686 | 1.44092 | 0.95149 | 1.9722 | 66.57 | -0.2403 | -0.0529 | 0.1874 | 1,190.4729 | 0.128853 | -379.926867 | -379.91777 | -379.916825 | -379.961563 | 30.525 | CNCC(C=O)C#N | CNCC(C#N)C=O | false | CCCC(CC)CC | 112.132 | 29.0937 | -0.45552 | 3 | 1 | |
3,772 | 4.12379 | 3.60526 | 1.94734 | 0.4801 | 48.26 | -0.2507 | -0.0251 | 0.2255 | 602.5709 | 0.079764 | -372.755216 | -372.749043 | -372.748099 | -372.785539 | 21.082 | CN1N=NNC1=O | Cn1nn[nH]c1=O | false | CC1CCCC1C | O=c1[nH]nn[nH]1 | 100.081 | 21.6237 | -1.4966 | 4 | 1 |
124,076 | 5.02078 | 1.05315 | 0.99696 | 1.6587 | 66.53 | -0.2635 | -0.0357 | 0.2278 | 1,168.5285 | 0.114392 | -453.918555 | -453.911303 | -453.910359 | -453.951794 | 25.567 | C1OCC1C1=NC=NO1 | c1noc(C2COC2)n1 | false | C1CCC(C2CCC2)C1 | c1noc(C2COC2)n1 | 126.115 | 27.858 | 0.1834 | 4 | 0 |
127,079 | 2.60804 | 1.5399 | 0.9885 | 4.2853 | 74.92 | -0.2058 | -0.0078 | 0.198 | 1,165.301 | 0.135001 | -451.292317 | -451.282921 | -451.281976 | -451.326648 | 33.27 | CN(C)C1=C(N)N=NO1 | CN(C)c1onnc1N | false | CC(C)C1CCCC1C | c1conn1 | 128.135 | 33.0374 | -0.2822 | 5 | 1 |
40,969 | 3.32812 | 1.21907 | 1.1027 | 0.6917 | 77.49 | -0.247 | 0.0692 | 0.3162 | 1,172.8773 | 0.184768 | -424.212202 | -424.204196 | -424.203252 | -424.245233 | 31.096 | C1OCC11CCOCC1 | C1CC2(CCO1)COC2 | false | C1CCC2(CC1)CCC2 | C1CC2(CCO1)COC2 | 128.171 | 33.305 | 0.8134 | 2 | 0 |
77,065 | 3.28973 | 1.05659 | 0.86729 | 5.1324 | 62.4 | -0.2844 | -0.0229 | 0.2615 | 1,254.1993 | 0.099717 | -473.849887 | -473.841264 | -473.84032 | -473.88424 | 29.691 | OC1C(CC#N)OC1=O | N#CCC1OC(=O)C1O | false | CCCC1CC(C)C1C | O=C1CCO1 | 127.099 | 26.1168 | -0.81362 | 4 | 1 |
97,996 | 3.46862 | 0.53549 | 0.48001 | 2.9054 | 85.84 | -0.2407 | -0.0246 | 0.2161 | 2,276.3466 | 0.168253 | -403.1188 | -403.107807 | -403.106863 | -403.157822 | 36.869 | CCC#CCNCC=O | CCC#CCNCC=O | true | CCCCCCCCC | 125.171 | 37.0007 | 0.1883 | 2 | 1 | |
79,310 | 3.87897 | 1.25958 | 1.15835 | 4.8234 | 79.15 | -0.2334 | 0.0126 | 0.2459 | 1,093.5025 | 0.137078 | -380.814599 | -380.807076 | -380.806132 | -380.846521 | 29.2 | CN1C2C3CC1C23C#N | CN1C2CC3C1C32C#N | false | CCC12C3CC1C2C3C | C1C2NC3C1C23 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
130,870 | 3.25326 | 1.48665 | 1.02037 | 2.5694 | 66.57 | -0.2608 | -0.1189 | 0.1418 | 1,038.6256 | 0.078152 | -468.809816 | -468.802691 | -468.801747 | -468.841976 | 25.401 | O=CC1=CN=NNC1=O | O=Cc1cnn[nH]c1=O | false | CCC1CCCCC1C | O=c1ccnn[nH]1 | 125.087 | 28.0402 | -1.0226 | 4 | 1 |
68,084 | 2.58816 | 1.61836 | 1.36251 | 2.3182 | 81.05 | -0.2365 | 0.0053 | 0.2418 | 1,049.8569 | 0.157665 | -385.89352 | -385.884786 | -385.883842 | -385.926397 | 33.498 | CC12CC(C)(C=C1)C2=O | CC12C=CC(C)(C1)C2=O | false | CC1C2(C)CCC1(C)C2 | O=C1C2C=CC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
10,853 | 4.7736 | 1.45238 | 1.17341 | 1.8158 | 73.19 | -0.237 | 0.0342 | 0.2712 | 1,061.7405 | 0.166097 | -365.095604 | -365.087359 | -365.086415 | -365.128041 | 30.552 | CC1COC(C)=NC1 | CC1=NCC(C)CO1 | false | CC1CCC(C)CC1 | C1=NCCCO1 | 113.16 | 33.092 | 1.0711 | 2 | 0 |
36,277 | 4.66976 | 0.99537 | 0.93392 | 5.1203 | 76.91 | -0.2346 | 0.028 | 0.2626 | 1,253.7496 | 0.136109 | -380.773524 | -380.765841 | -380.764896 | -380.806206 | 29.642 | N#CCN1C2C3CC3C12 | N#CCN1C2C3CC3C21 | false | CCCC1C2C3CC3C12 | C1C2C1C1NC21 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
72,044 | 2.4015 | 1.66735 | 1.28495 | 4.4729 | 82.43 | -0.2542 | 0.0176 | 0.2718 | 1,049.5688 | 0.148909 | -364.791597 | -364.783848 | -364.782904 | -364.823672 | 30.282 | CC12CC3CC1C23C#N | CC12CC3CC1C32C#N | false | CCC12C3CC1C2(C)C3 | C1C2CC3C1C23 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
57,371 | 2.13926 | 1.58662 | 1.23181 | 2.5916 | 72.01 | -0.2862 | -0.0027 | 0.2835 | 1,089.803 | 0.144493 | -439.080694 | -439.071132 | -439.070187 | -439.114503 | 35.774 | CC(C)(O)C1(CO1)C#N | CC(C)(O)C1(C#N)CO1 | false | CCC1(C(C)(C)C)CC1 | C1CO1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
78,630 | 4.37752 | 1.15223 | 1.05681 | 2.3088 | 77.04 | -0.2446 | -0.0344 | 0.2102 | 1,171.2011 | 0.146688 | -401.85365 | -401.845768 | -401.844824 | -401.886343 | 29.794 | CC1C2C3C(C=O)N2C13 | CC1C2C3C(C=O)N2C13 | true | CCC1C2C3C(C)C2C13 | C1C2C3CN2C13 | 123.155 | 31.921 | -0.1138 | 2 | 0 |
68,356 | 2.69588 | 1.74253 | 1.30077 | 1.0645 | 83.25 | -0.2336 | 0.0157 | 0.2493 | 1,051.2756 | 0.18371 | -387.080542 | -387.072605 | -387.071661 | -387.112294 | 32.627 | CC12CC(C1)C=CCO2 | CC12CC(C=CCO1)C2 | false | CC12CCCCC(C1)C2 | C1=CC2CC(C2)OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
104,472 | 1.73872 | 1.57661 | 1.14255 | 2.6077 | 73.11 | -0.2398 | -0.0219 | 0.2179 | 1,182.6407 | 0.156184 | -460.151681 | -460.141725 | -460.140781 | -460.186258 | 36.342 | CCC1(C=O)C(O)C1O | CCC1(C=O)C(O)C1O | true | CCC1(CC)C(C)C1C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
35,731 | 2.85774 | 1.3426 | 1.1598 | 2.3013 | 76.52 | -0.248 | 0.036 | 0.284 | 1,117.9842 | 0.14768 | -401.883227 | -401.874896 | -401.873952 | -401.91687 | 31.667 | C#CC1CC2(CN2)CO1 | C#CC1CC2(CN2)CO1 | true | CCC1CCC2(CC2)C1 | C1CC2(CN2)CO1 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
27,518 | 2.09837 | 2.01977 | 1.02916 | 2.1594 | 60.42 | -0.2661 | -0.0303 | 0.2358 | 1,034.1309 | 0.079609 | -506.025518 | -506.01848 | -506.017536 | -506.057412 | 26.149 | OC1=NC(=N)NC(=O)O1 | N=c1nc(O)oc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ncoc(=O)[nH]1 | 129.075 | 24.6432 | -1.45203 | 5 | 3 |
109,526 | 1.93612 | 1.48762 | 1.1593 | 5.6252 | 74.77 | -0.2465 | -0.0102 | 0.2363 | 1,138.1 | 0.124132 | -396.927107 | -396.918 | -396.917056 | -396.96141 | 32.127 | CNC1C(C#N)C1C#N | CNC1C(C#N)C1C#N | true | CCC1C(CC)C1CC | C1CC1 | 121.143 | 31.0537 | -0.13244 | 3 | 1 |
57,138 | 4.29659 | 0.70436 | 0.6479 | 3.8292 | 79.18 | -0.2676 | -0.0509 | 0.2167 | 1,642.0316 | 0.11225 | -416.754731 | -416.745806 | -416.744861 | -416.789292 | 31.502 | NC(C#CC#N)C1CO1 | N#CC#CC(N)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 122.127 | 31.1044 | -0.76052 | 3 | 1 |
112,382 | 2.62596 | 1.3262 | 1.0374 | 1.8747 | 69.35 | -0.2393 | -0.0468 | 0.1925 | 1,170.5619 | 0.133557 | -458.995908 | -458.986972 | -458.986028 | -459.030712 | 31.84 | COC1CC(=O)CC1=O | COC1CC(=O)CC1=O | true | CCC1CC(C)CC1C | O=C1CCC(=O)C1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
101,559 | 4.48163 | 0.64391 | 0.62336 | 3.9294 | 75.93 | -0.2659 | -0.025 | 0.2409 | 1,823.5444 | 0.17898 | -461.376348 | -461.365358 | -461.364414 | -461.413623 | 38.582 | CC(CO)CC(=O)CO | CC(CO)CC(=O)CO | true | CCC(C)CC(C)CC | 132.159 | 32.9596 | -0.4337 | 3 | 2 | |
128,146 | 2.30211 | 1.42235 | 0.93615 | 4.6085 | 76.53 | -0.1992 | 0.0204 | 0.2195 | 1,268.2842 | 0.14914 | -431.425639 | -431.416347 | -431.415403 | -431.460456 | 32.942 | CNC1=C(NC)N=NN1 | CNc1nn[nH]c1NC | false | CCC1CCCC1CC | c1c[nH]nn1 | 127.151 | 35.4761 | -0.1119 | 4 | 3 |
33,934 | 3.20457 | 1.41079 | 1.24325 | 1.5568 | 82.28 | -0.2296 | 0.0499 | 0.2794 | 1,060.8361 | 0.148833 | -364.749169 | -364.741674 | -364.74073 | -364.780739 | 30.803 | C#CC12CC1CC1NC21 | C#CC12CC1CC1NC12 | false | CCC12CC1CC1CC12 | C1C2CC2C2NC12 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
4,706 | 4.77034 | 1.49576 | 1.14682 | 4.266 | 70.99 | -0.2364 | -0.054 | 0.1825 | 991.1672 | 0.106894 | -382.593064 | -382.585815 | -382.58487 | -382.62487 | 25.876 | CC1=CC=C(O1)C=O | Cc1ccc(C=O)o1 | false | CCC1CCC(C)C1 | c1ccoc1 | 110.112 | 28.8325 | 1.40052 | 2 | 0 |
120,824 | 2.33702 | 1.01713 | 0.77298 | 2.963 | 79.12 | -0.2495 | 0.0204 | 0.2699 | 1,526.8933 | 0.168532 | -440.250762 | -440.240738 | -440.239794 | -440.287064 | 35.182 | CCOC1CC1OC=N | CCOC1CC1OC=N | true | CCCC1CC1CCC | C1CC1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
109,701 | 2.69179 | 1.08349 | 0.94927 | 1.6323 | 86.45 | -0.2166 | 0.0725 | 0.2891 | 1,397.113 | 0.204344 | -388.26395 | -388.253864 | -388.25292 | -388.29928 | 36.969 | CCC1C(C)C11CCO1 | CCC1C(C)C12CCO2 | false | CCC1C(C)C12CCC2 | C1CC2(CC2)O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
74,368 | 2.76015 | 1.23602 | 0.919 | 5.1993 | 79.52 | -0.2606 | -0.0013 | 0.2594 | 1,273.5757 | 0.147922 | -401.969841 | -401.961299 | -401.960355 | -402.00323 | 31.766 | CC1=CC(OCC1)C#N | CC1=CC(C#N)OCC1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
2,795 | 3.94983 | 1.9899 | 1.50464 | 1.3193 | 67.2 | -0.2605 | 0.0782 | 0.3387 | 869.3186 | 0.171526 | -310.905299 | -310.897339 | -310.896395 | -310.937185 | 29.452 | CC1CCC1CO | CC1CCC1CO | true | CCC1CCC1C | C1CCC1 | 100.161 | 28.9738 | 1.0248 | 1 | 1 |
123,603 | 3.97593 | 1.61837 | 1.26355 | 3.0214 | 78.05 | -0.2237 | 0.0252 | 0.2489 | 977.3447 | 0.140826 | -380.88825 | -380.881897 | -380.880953 | -380.918877 | 25.969 | C1C2CN3N=CC=C3C12 | c1cc2n(n1)CC1CC21 | false | C1CC2CC3CC3C2C1 | c1cc2n(n1)CC1CC21 | 120.155 | 33.075 | 1.0002 | 2 | 0 |
58,152 | 3.70874 | 0.70651 | 0.65841 | 1.2693 | 94.27 | -0.2476 | -0.0244 | 0.2232 | 1,747.4548 | 0.155311 | -385.839529 | -385.828802 | -385.827857 | -385.875377 | 38.85 | CC(C)C(O)C#CC#C | C#CC#CC(O)C(C)C | false | CCCCC(C)C(C)C | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
107,646 | 3.09337 | 1.26111 | 1.03746 | 1.5886 | 87.69 | -0.2303 | 0.0197 | 0.25 | 1,257.4588 | 0.196009 | -367.207872 | -367.199167 | -367.198222 | -367.241165 | 34.075 | CCC12NC1CCC=C2 | CCC12C=CCCC1N2 | false | CCC12CCCCC1C2 | C1=CC2NC2CC1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
108,840 | 2.87443 | 1.20308 | 0.94405 | 3.2772 | 77.15 | -0.225 | 0.0155 | 0.2405 | 1,261.5765 | 0.159165 | -423.009975 | -423.001184 | -423.000239 | -423.043535 | 33.293 | OCC1=CC(O)C2CC12 | OCC1=CC(O)C2CC12 | true | CCC1CC(C)C2CC12 | C1=CC2CC2C1 | 126.155 | 32.7726 | -0.0843 | 2 | 2 |
48,703 | 3.74907 | 1.13818 | 1.00488 | 3.2502 | 78.97 | -0.2465 | -0.027 | 0.2195 | 1,205.9534 | 0.147362 | -401.902276 | -401.894266 | -401.893322 | -401.934931 | 30.829 | O=CC12CC3(CC3)C1N2 | O=CC12CC3(CC3)C1N2 | true | CCC12CC1C1(CC1)C2 | C1CC12CC1NC12 | 123.155 | 32.0027 | 0.0798 | 2 | 1 |
33,834 | 4.19671 | 1.08685 | 1.00071 | 4.4159 | 82.87 | -0.2633 | 0.0196 | 0.283 | 1,215.4736 | 0.148364 | -364.787362 | -364.779513 | -364.778569 | -364.819671 | 30.807 | N#CC12CC1C1(CC1)C2 | N#CC12CC1C1(CC1)C2 | true | CCC12CC1C1(CC1)C2 | C1C2CC3(CC3)C12 | 119.167 | 32.437 | 1.70018 | 1 | 0 |
44,089 | 3.83367 | 1.45855 | 1.20268 | 3.2123 | 68.65 | -0.2213 | -0.0403 | 0.1811 | 1,003.5055 | 0.124583 | -437.823763 | -437.8167 | -437.815756 | -437.855317 | 27.709 | O=C1CC23NCC2OC13 | O=C1CC23NCC2OC13 | true | CC1CC23CCC2CC13 | O=C1CC23NCC2OC13 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
63,779 | 3.35364 | 1.23563 | 1.16223 | 3.8022 | 79.05 | -0.2419 | 0.0305 | 0.2724 | 1,151.8147 | 0.170806 | -403.1663 | -403.157675 | -403.156731 | -403.199213 | 33.703 | CC1(C)CC2C1NC2=O | CC1(C)CC2C(=O)NC21 | false | CC1CC2C1CC2(C)C | O=C1NC2CCC12 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
96,457 | 2.15058 | 1.90413 | 1.3036 | 0.3501 | 77.82 | -0.2314 | 0.0829 | 0.3144 | 1,059.974 | 0.184175 | -424.202216 | -424.194191 | -424.193246 | -424.234251 | 32.583 | CC1OCCOC2CC12 | CC1OCCOC2CC12 | true | CC1CCCCC2CC12 | C1COC2CC2CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
54,710 | 4.52637 | 1.17251 | 1.07055 | 1.3475 | 76.7 | -0.2341 | -0.0202 | 0.2139 | 1,160.8954 | 0.14685 | -401.863017 | -401.855122 | -401.854178 | -401.89631 | 29.697 | CC(=O)C1C2C3CN2C13 | CC(=O)C1C2C3CN2C31 | false | CC(C)C1C2C3CC2C31 | C1C2C3CN2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
4,072 | 4.62979 | 1.09296 | 1.0119 | 0.791 | 72.34 | -0.2375 | 0.0128 | 0.2503 | 1,199.8632 | 0.151986 | -381.049285 | -381.040322 | -381.039377 | -381.083772 | 31.843 | CC(CN1CC1)=NO | CC(CN1CC1)=NO | true | CCC(C)CC1CC1 | C1CN1 | 114.148 | 31.3355 | 0.1521 | 3 | 1 |
39,930 | 3.32303 | 1.52928 | 1.227 | 0.8981 | 73.25 | -0.2482 | -0.008 | 0.2402 | 1,012.99 | 0.13709 | -421.790555 | -421.783513 | -421.782569 | -421.822138 | 27.719 | C1OC11C=CC2OCC12 | C1=CC2(CO2)C2COC12 | false | C1CC2C1CCC21CC1 | C1=CC2(CO2)C2COC12 | 124.139 | 31.053 | 0.3402 | 2 | 0 |
64,843 | 3.48572 | 1.11927 | 1.07542 | 1.7969 | 69.26 | -0.2531 | -0.0724 | 0.1806 | 1,132.613 | 0.111155 | -457.80276 | -457.794765 | -457.793821 | -457.83572 | 29.838 | OC1(CC(=O)C=C1)C=O | O=CC1(O)C=CC(=O)C1 | false | CCC1(C)CCC(C)C1 | O=C1C=CCC1 | 126.111 | 29.7778 | -0.5546 | 3 | 1 |
21,610 | 4.0914 | 2.05636 | 1.38786 | 6.1701 | 62.41 | -0.241 | -0.0624 | 0.1785 | 812.8657 | 0.086034 | -406.999579 | -406.992956 | -406.992012 | -407.030435 | 24.855 | NC1=NC(=N)N=NN1 | N=c1nn[nH]c(N)n1 | false | CC1CCCC(C)C1 | N=c1nc[nH]nn1 | 112.096 | 24.4448 | -1.73863 | 5 | 3 |
18,200 | 4.21313 | 1.75159 | 1.43102 | 4.5661 | 67.89 | -0.2537 | 0.0241 | 0.2778 | 873.7271 | 0.133128 | -342.781334 | -342.774617 | -342.773673 | -342.812244 | 25.824 | N#CC1CCC2CN12 | N#CC1CCC2CN12 | true | CCC1CCC2CC12 | C1CC2CN2C1 | 108.144 | 29.129 | 0.35658 | 2 | 0 |
51,570 | 4.65553 | 0.71369 | 0.66864 | 3.315 | 78.2 | -0.2493 | -0.0254 | 0.224 | 1,679.3714 | 0.157043 | -422.997519 | -422.988226 | -422.987282 | -423.033355 | 32.982 | O=CCC1OC1C1CC1 | O=CCC1OC1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1C1CO1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
24,354 | 3.54013 | 1.62673 | 1.14982 | 0.7392 | 71.23 | -0.1889 | 0.0499 | 0.2388 | 1,010.6016 | 0.127392 | -437.904362 | -437.897353 | -437.896409 | -437.935574 | 27.898 | C1COC2=CNC=C2O1 | c1[nH]cc2c1OCCO2 | false | C1CCC2CCCC2C1 | c1[nH]cc2c1OCCO2 | 125.127 | 31.7827 | 0.7859 | 2 | 1 |
39,134 | 3.44256 | 1.3923 | 1.25312 | 1.7866 | 74.09 | -0.2295 | 0.0686 | 0.2981 | 1,061.2379 | 0.160621 | -422.99094 | -422.98343 | -422.982485 | -423.023242 | 29.486 | C1C2OCC3(CCO3)C12 | C1CC2(COC3CC32)O1 | false | C1CC2(C1)CCC1CC12 | C1CC2(COC3CC32)O1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
124,483 | 2.48724 | 1.27344 | 1.03865 | 4.7113 | 81.28 | -0.2366 | 0.0066 | 0.2432 | 1,262.2195 | 0.170741 | -399.349707 | -399.339951 | -399.339007 | -399.386123 | 34.689 | CC(C)C1=C(C)N=NN1 | Cc1nn[nH]c1C(C)C | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 125.175 | 35.2087 | 1.23652 | 2 | 1 |
128,613 | 2.70336 | 1.54992 | 0.99136 | 3.8227 | 69.04 | -0.2437 | -0.0666 | 0.1771 | 1,111.1974 | 0.100495 | -473.794837 | -473.787177 | -473.786233 | -473.827284 | 28.008 | COC1=CON=CC1=O | COc1concc1=O | false | CCC1CCCCC1C | O=c1cconc1 | 127.099 | 29.325 | 0.0434 | 4 | 0 |
109,723 | 1.80992 | 1.14098 | 0.84403 | 0.2396 | 95.77 | -0.223 | 0.0564 | 0.2794 | 1,543.2256 | 0.203375 | -351.133174 | -351.12187 | -351.120926 | -351.172561 | 39.633 | CCC1C(C)C1C#CC | CC#CC1C(C)C1CC | false | CCCC1C(C)C1CC | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
77,386 | 2.23081 | 1.98077 | 1.27232 | 1.3819 | 79.74 | -0.2258 | 0.0659 | 0.2917 | 1,056.46 | 0.169331 | -403.0616 | -403.052761 | -403.051817 | -403.094305 | 34.298 | CC12C(O)C3(C)C1CN23 | CC12C(O)C3(C)C1CN23 | true | CC1C2(C)C3CC2C13C | C1C2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
64,789 | 4.46274 | 0.63724 | 0.62057 | 3.9716 | 87.54 | -0.2629 | -0.0575 | 0.2054 | 1,826.1967 | 0.156524 | -385.861507 | -385.85149 | -385.850545 | -385.898286 | 35.177 | CC1(CC#CC=O)CC1 | CC1(CC#CC=O)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
4,987 | 3.44954 | 2.38234 | 1.40995 | 3.4242 | 63.6 | -0.2191 | -0.0139 | 0.2053 | 804.9863 | 0.098235 | -394.842162 | -394.835506 | -394.834562 | -394.872588 | 25.639 | NC1=NC=NC=C1O | Nc1ncncc1O | false | CC1CCCCC1C | c1cncnc1 | 111.104 | 28.1092 | -0.2356 | 4 | 2 |
116,449 | 2.62939 | 1.20444 | 0.96208 | 1.7066 | 81.31 | -0.2462 | 0.078 | 0.3242 | 1,328.804 | 0.20709 | -425.440452 | -425.431206 | -425.430262 | -425.474224 | 35.833 | CCC1CCOCC1O | CCC1CCOCC1O | true | CCC1CCCCC1C | C1CCOCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
86,535 | 3.02492 | 0.932 | 0.89085 | 1.3469 | 88.85 | -0.2526 | 0.076 | 0.3287 | 1,485.6928 | 0.226825 | -389.489617 | -389.478968 | -389.478024 | -389.524853 | 41.025 | CC(C)(C)C1CC(O)C1 | CC(C)(C)C1CC(O)C1 | true | CC1CC(C(C)(C)C)C1 | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
53,135 | 2.82591 | 1.08138 | 0.92927 | 2.979 | 82.2 | -0.2372 | -0.0115 | 0.2257 | 1,323.0537 | 0.134367 | -384.657555 | -384.648709 | -384.647764 | -384.692894 | 31.747 | CC#CC1C2CC(=O)C12 | CC#CC1C2CC(=O)C12 | true | CCCC1C2CC(C)C12 | O=C1CC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
80,774 | 3.47566 | 1.06595 | 0.94532 | 4.2613 | 69.94 | -0.2602 | 0.0005 | 0.2607 | 1,244.7695 | 0.135051 | -458.947129 | -458.93871 | -458.937766 | -458.981118 | 30.783 | OC1C2CC(OC=O)C12 | O=COC1CC2C(O)C12 | false | CCCC1CC2C(C)C12 | C1CC2CC12 | 128.127 | 28.5408 | -0.4614 | 3 | 1 |
1,337 | 4.70841 | 1.54995 | 1.41719 | 0.1119 | 75.32 | -0.2555 | 0.0888 | 0.3443 | 989.7399 | 0.193333 | -274.987297 | -274.978488 | -274.977544 | -275.019934 | 32.759 | CCC1CC1(C)C | CCC1CC1(C)C | true | CCC1CC1(C)C | C1CC1 | 98.189 | 32.179 | 2.4425 | 0 | 0 |
66,831 | 2.66554 | 1.89634 | 1.44033 | 1.131 | 78.66 | -0.2262 | 0.0778 | 0.304 | 968.8787 | 0.159622 | -385.817913 | -385.81043 | -385.809486 | -385.849251 | 30.806 | CC12C3C4CC1C4C23O | CC12C3CC4C3C1(O)C42 | false | CC12C3CC4C3C1(C)C42 | C1C2C3C1C1C2C31 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
99,541 | 2.21937 | 1.20902 | 0.83512 | 6.3248 | 80.16 | -0.325 | 0.012 | 0.3371 | 1,389.1049 | 0.157901 | -382.10863 | -382.098364 | -382.09742 | -382.144358 | 36.051 | CCC(C#N)C(C)C#N | CCC(C#N)C(C)C#N | true | CCC(C)C(CC)CC | 122.171 | 34.171 | 1.69586 | 2 | 0 | |
28,936 | 2.83017 | 1.28864 | 1.02641 | 1.7129 | 84.4 | -0.1954 | 0.0293 | 0.2247 | 1,201.5895 | 0.147147 | -364.812409 | -364.803511 | -364.802567 | -364.846451 | 33.177 | CC1=CC=CN1CC#C | C#CCn1cccc1C | false | CCCC1CCCC1C | c1cc[nH]c1 | 119.167 | 38.002 | 1.42972 | 1 | 0 |
36,454 | 3.5072 | 1.01077 | 0.86024 | 3.2332 | 76.98 | -0.2441 | 0.0322 | 0.2763 | 1,329.7613 | 0.148777 | -398.08825 | -398.079752 | -398.078808 | -398.122014 | 31.43 | N#CCC1NCC11CN1 | N#CCC1NCC12CN2 | false | CCCC1CCC12CC2 | C1NCC12CN2 | 123.159 | 32.7544 | -0.78612 | 3 | 2 |
66,073 | 2.27242 | 1.33025 | 1.14586 | 4.7087 | 74.82 | -0.2615 | 0.0021 | 0.2635 | 1,152.3755 | 0.135084 | -418.032193 | -418.023077 | -418.022133 | -418.066831 | 32.159 | CC1(CCN1C=O)C#N | CC1(C#N)CCN1C=O | false | CCC1CCC1(C)CC | C1CNC1 | 124.143 | 31.405 | 0.13078 | 2 | 0 |
34,604 | 3.7563 | 1.18231 | 0.98401 | 5.6503 | 80.36 | -0.2522 | -0.0321 | 0.2201 | 1,182.3384 | 0.13888 | -380.882628 | -380.87512 | -380.874176 | -380.914803 | 28.935 | N#CC1=CCC2NC2C1 | N#CC1=CCC2NC2C1 | true | CCC1CCC2CC2C1 | C1=CCC2NC2C1 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
12,416 | 2.85414 | 2.06415 | 1.47683 | 1.7262 | 70.48 | -0.2558 | 0.0831 | 0.3388 | 932.702 | 0.178182 | -386.152288 | -386.144333 | -386.143389 | -386.184078 | 30.704 | CC1COCOC1C | CC1COCOC1C | true | CC1CCCCC1C | C1COCOC1 | 116.16 | 30.53 | 1.0153 | 2 | 0 |
70,175 | 3.62774 | 1.34218 | 1.12682 | 5.0335 | 75.49 | -0.2568 | -0.0467 | 0.2101 | 1,093.5019 | 0.136312 | -421.860556 | -421.852815 | -421.851871 | -421.892649 | 30.079 | CC12CC1OC(=O)C=C2 | CC12C=CC(=O)OC1C2 | false | CC1CCC2(C)CC2C1 | O=C1C=CC2CC2O1 | 124.139 | 31.744 | 0.878 | 2 | 0 |
102,160 | 2.54389 | 1.11542 | 0.86087 | 8.675 | 69.07 | -0.2668 | 0.0095 | 0.2763 | 1,322.545 | 0.136387 | -455.192915 | -455.183707 | -455.182763 | -455.227682 | 32.844 | [NH3+]CC(CC#N)C([O-])=O | N#CCC(C[NH3+])C(=O)[O-] | false | CCCC(CC)C(C)C | 128.131 | 26.4821 | -2.49192 | 3 | 1 | |
24,060 | 7.267 | 0.80687 | 0.73818 | 1.0185 | 75.2 | -0.2056 | 0.0177 | 0.2232 | 1,461.0603 | 0.111168 | -420.599572 | -420.591225 | -420.590281 | -420.634363 | 29.928 | C#CCOC1=CC=CO1 | C#CCOc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 122.123 | 33.036 | 1.2916 | 2 | 0 |
98,027 | 4.84374 | 0.60308 | 0.55975 | 2.2321 | 82.78 | -0.2615 | -0.0562 | 0.2053 | 1,959.9794 | 0.132835 | -421.789836 | -421.779988 | -421.779044 | -421.826814 | 33.315 | CCC(=O)C#CC1CO1 | CCC(=O)C#CC1CO1 | true | CCC(C)CCC1CC1 | C1CO1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
91,276 | 2.635 | 1.48937 | 1.26941 | 3.1588 | 74.39 | -0.2389 | -0.0183 | 0.2206 | 1,071.4937 | 0.159542 | -423.049481 | -423.041475 | -423.040531 | -423.082485 | 30.905 | CC1OC2CC(=O)CC12 | CC1OC2CC(=O)CC12 | true | CC1CC2CC(C)C2C1 | O=C1CC2COC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
127,537 | 4.81768 | 1.28676 | 1.03668 | 1.6999 | 73.04 | -0.216 | -0.0019 | 0.2142 | 1,123.2146 | 0.126923 | -434.061629 | -434.053981 | -434.053037 | -434.094673 | 27.362 | CN1N=C2CCOC2=N1 | Cn1nc2c(n1)OCC2 | false | CC1CC2CCCC2C1 | C1Cc2n[nH]nc2O1 | 125.131 | 30.202 | -0.25 | 4 | 0 |
46,562 | 3.2255 | 1.72047 | 1.37533 | 4.2548 | 74.4 | -0.2483 | 0.0265 | 0.2747 | 948.0899 | 0.138903 | -417.92528 | -417.918706 | -417.917762 | -417.956072 | 27.016 | N=C1OCC23CC(N2)C13 | N=C1OCC23CC(N2)C13 | true | CC1CCC23CC(C2)C13 | N=C1OCC23CC(N2)C13 | 124.143 | 31.4404 | -0.27563 | 3 | 2 |
124,802 | 2.64322 | 1.41318 | 1.01046 | 2.6586 | 66.5 | -0.2384 | -0.0075 | 0.2309 | 1,147.3342 | 0.124598 | -471.20718 | -471.198317 | -471.197372 | -471.241212 | 32.089 | CC(O)C1=NNN=C1O | CC(O)c1n[nH]nc1O | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 129.119 | 28.6813 | -0.4364 | 4 | 3 |
24,605 | 4.75095 | 0.98296 | 0.87054 | 0.8637 | 81.15 | -0.2176 | 0.0242 | 0.2418 | 1,343.2419 | 0.161383 | -385.906575 | -385.898831 | -385.897887 | -385.939832 | 29.703 | C1CC(C1)C1=COC=C1 | c1cc(C2CCC2)co1 | false | C1CCC(C2CCC2)C1 | c1cc(C2CCC2)co1 | 122.167 | 35.3 | 2.5471 | 1 | 0 |
127,390 | 3.94372 | 1.11889 | 1.06148 | 2.3485 | 71.64 | -0.2442 | -0.0519 | 0.1922 | 1,156.3869 | 0.124605 | -433.990132 | -433.982418 | -433.981474 | -434.023141 | 28.32 | CN1CC1C1=NON=C1 | CN1CC1c1cnon1 | false | CC1CC1C1CCCC1 | c1nonc1C1CN1 | 125.131 | 29.669 | 0.0561 | 4 | 0 |
100,669 | 2.71629 | 0.93632 | 0.85098 | 0.7021 | 84.69 | -0.2607 | 0.0717 | 0.3324 | 1,502.2972 | 0.225737 | -426.619388 | -426.607544 | -426.6066 | -426.655636 | 43.838 | CC(CO)C(C)(C)CO | CC(CO)C(C)(C)CO | true | CCC(C)C(C)(C)CC | 132.203 | 37.1166 | 0.6333 | 2 | 2 | |
21,305 | 6.9962 | 1.15941 | 1.01319 | 3.5653 | 67.56 | -0.2316 | 0.0267 | 0.2583 | 1,134.5239 | 0.132136 | -379.92877 | -379.921045 | -379.920101 | -379.961847 | 27.06 | COCC1=CC=NN1 | COCc1ccn[nH]1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 112.132 | 29.3007 | 0.5561 | 2 | 1 |
95,345 | 2.95186 | 1.41639 | 1.11156 | 1.7236 | 78.63 | -0.2443 | 0.0853 | 0.3296 | 1,161.8304 | 0.183881 | -424.22139 | -424.213226 | -424.212281 | -424.25402 | 31.948 | CC1CCC2OCC2O1 | CC1CCC2OCC2O1 | true | CC1CCC2CCC2C1 | C1COC2COC2C1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
44,311 | 3.31816 | 1.92357 | 1.44328 | 3.2182 | 73.06 | -0.2379 | -0.0209 | 0.217 | 886.7451 | 0.125947 | -400.660451 | -400.654299 | -400.653355 | -400.690807 | 25.549 | O=C1CC2C3C4CC13N24 | O=C1CC2C3C4CC13N24 | true | CC1CC2C3C4CC13C24 | O=C1CC2C3C4CC13N24 | 121.139 | 29.877 | -0.2157 | 2 | 0 |
59,797 | 3.92961 | 0.72745 | 0.71096 | 1.7819 | 87.98 | -0.2461 | -0.012 | 0.2341 | 1,700.1665 | 0.180174 | -420.452411 | -420.441611 | -420.440667 | -420.489693 | 38.043 | CC(C)N=C(C)NC=O | CC(=NC(C)C)NC=O | false | CCCC(C)CC(C)C | 128.175 | 37.4447 | 0.5592 | 2 | 1 | |
115,338 | 3.01696 | 1.01245 | 0.8651 | 1.4984 | 87.62 | -0.2521 | 0.0684 | 0.3205 | 1,467.7304 | 0.22924 | -389.512764 | -389.50246 | -389.501516 | -389.547812 | 39.126 | CCC1CCC(O)C1C | CCC1CCC(O)C1C | true | CCC1CCC(C)C1C | C1CCCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
74,912 | 2.91779 | 1.54457 | 1.2369 | 1.1534 | 80.37 | -0.2104 | 0.023 | 0.2334 | 1,069.5792 | 0.159734 | -385.864979 | -385.857261 | -385.856317 | -385.896627 | 31.581 | CC1=CC2CC3(O)C2C13 | CC1=CC2CC3(O)C1C23 | false | CC1CC2CC3(C)C1C23 | C1=CC2C3CC1C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
20,855 | 6.89344 | 1.31519 | 1.1197 | 4.4891 | 55.76 | -0.2844 | -0.0143 | 0.2701 | 1,005.425 | 0.094931 | -435.765496 | -435.758384 | -435.75744 | -435.797454 | 24.977 | CCC1=NOC(=O)O1 | CCc1noc(=O)o1 | false | CCC1CCC(C)C1 | O=c1ocno1 | 115.088 | 24.417 | 0.1902 | 4 | 0 |
131,992 | 4.22065 | 1.35908 | 1.02804 | 3.2513 | 61.25 | -0.2753 | -0.121 | 0.1543 | 1,022.0419 | 0.066366 | -484.774464 | -484.767783 | -484.766839 | -484.807032 | 23.339 | O=N(=O)C1=CN=CN=N1 | O=[N+]([O-])c1cncnn1 | false | CC(C)C1CCCCC1 | c1cnncn1 | 126.075 | 26.4814 | -0.2202 | 5 | 0 |
64,519 | 3.53664 | 1.45296 | 1.2893 | 3.4093 | 75.26 | -0.2353 | -0.0223 | 0.213 | 1,014.8108 | 0.146988 | -401.877582 | -401.869809 | -401.868865 | -401.909813 | 30.332 | CC1(C=O)C2C3CN1C23 | CC1(C=O)C2C3CN1C32 | false | CCC1(C)C2CC3C2C31 | C1C2C3CN1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
53,144 | 2.77128 | 1.11751 | 0.95691 | 1.9341 | 88.53 | -0.218 | 0.0388 | 0.2568 | 1,341.4829 | 0.16978 | -365.94391 | -365.934372 | -365.933428 | -365.979237 | 34.645 | CC#CC1C2CC(C)N12 | CC#CC1C2CC(C)N12 | true | CCCC1C2CC(C)C12 | C1CN2CC12 | 121.183 | 36.944 | 0.8547 | 1 | 0 |
6,463 | 3.9839 | 1.26768 | 1.19944 | 2.9984 | 75.17 | -0.2383 | -0.0164 | 0.2218 | 1,104.7036 | 0.174678 | -349.025232 | -349.016344 | -349.0154 | -349.058828 | 33.393 | CCC1(C)CC(=O)C1 | CCC1(C)CC(=O)C1 | true | CCC1(C)CC(C)C1 | O=C1CCC1 | 112.172 | 32.639 | 1.7656 | 1 | 0 |
14,474 | 2.82003 | 2.30036 | 1.93306 | 1.2781 | 71.27 | -0.2302 | 0.0688 | 0.299 | 812.5657 | 0.153792 | -347.753118 | -347.745842 | -347.744897 | -347.783967 | 29.221 | CC12CC3C(C1)C23O | CC12CC3C(C1)C32O | false | CC12CC3C(C1)C32C | C1C2CC3C1C23 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
33,167 | 3.03757 | 1.05398 | 0.84081 | 4.2061 | 85.15 | -0.2094 | 0.036 | 0.2454 | 1,434.8293 | 0.183488 | -383.322161 | -383.312644 | -383.3117 | -383.357207 | 34.421 | CCCN1C=NC=C1C | CCCn1cncc1C | false | CCCC1CCCC1C | c1c[nH]cn1 | 124.187 | 37.255 | 1.60152 | 2 | 0 |
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