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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
111,987 | 4.00236 | 1.05913 | 0.93663 | 1.5378 | 87.98 | -0.2258 | 0.0169 | 0.2427 | 1,359.485 | 0.194545 | -367.20502 | -367.195943 | -367.194999 | -367.238561 | 35.183 | CCC1C=CC2(C)NC12 | CCC1C=CC2(C)NC12 | true | CCC1CCC2(C)CC12 | C1=CC2NC2C1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
24,399 | 3.55547 | 1.5486 | 1.10777 | 2.1671 | 86.24 | -0.1782 | 0.0094 | 0.1875 | 1,075.2927 | 0.151864 | -364.87199 | -364.864968 | -364.864024 | -364.903123 | 28.793 | C1CC2=C(C=CN2)C=C1 | C1=Cc2cc[nH]c2CC1 | false | C1CCC2CCCC2C1 | C1=Cc2cc[nH]c2CC1 | 119.167 | 38.1477 | 1.9741 | 0 | 1 |
124,765 | 4.34194 | 0.93806 | 0.91352 | 1.2882 | 67.66 | -0.2546 | -0.009 | 0.2456 | 1,304.6793 | 0.123514 | -475.019806 | -475.011201 | -475.010257 | -475.05358 | 31.681 | CC(O)C1=CC(O)=NO1 | CC(O)c1cc(O)no1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 129.115 | 28.8016 | 0.4335 | 4 | 2 |
11,852 | 6.8534 | 1.17146 | 1.09191 | 3.598 | 64.18 | -0.2492 | 0.0157 | 0.2649 | 1,051.4964 | 0.118253 | -399.777699 | -399.770271 | -399.769327 | -399.810333 | 26.308 | O=CN1CC2(CO2)C1 | O=CN1CC2(CO2)C1 | true | CCC1CC2(CC2)C1 | C1NCC12CO2 | 113.116 | 26.32 | -0.7726 | 2 | 0 |
39,939 | 2.92917 | 1.58982 | 1.21509 | 2.3615 | 81.99 | -0.2252 | 0.0247 | 0.2499 | 1,061.62 | 0.162352 | -382.030358 | -382.022998 | -382.022054 | -382.062105 | 29.919 | C1NC11C=CCC2NC12 | C1=CC2(CN2)C2NC2C1 | false | C1CC2CC2C2(C1)CC2 | C1=CC2(CN2)C2NC2C1 | 122.171 | 35.2024 | -0.3713 | 2 | 2 |
13,710 | 3.58873 | 1.20761 | 1.06653 | 1.9646 | 72 | -0.2473 | 0.0776 | 0.3248 | 1,188.5079 | 0.175682 | -386.113469 | -386.104276 | -386.103332 | -386.147899 | 33.278 | CC1CC1OCCO | CC1CC1OCCO | true | CCCCC1CC1C | C1CC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
98,201 | 3.18251 | 1.03252 | 0.94073 | 0.9055 | 68.37 | -0.2576 | 0.0111 | 0.2687 | 1,323.286 | 0.155475 | -497.323547 | -497.312735 | -497.311791 | -497.359813 | 37.918 | COC(=O)C(C)(O)CO | COC(=O)C(C)(O)CO | true | CCC(C)C(C)(C)CC | 134.131 | 29.7256 | -1.0973 | 4 | 2 | |
106,938 | 3.96859 | 1.11217 | 0.99887 | 3.669 | 74.04 | -0.2516 | 0.0256 | 0.2772 | 1,203.9833 | 0.148641 | -439.086507 | -439.078211 | -439.077267 | -439.119596 | 31.284 | OCC12CC1C(=N)OC2 | N=C1OCC2(CO)CC12 | false | CCC12CCC(C)C1C2 | N=C1OCC2CC12 | 127.143 | 31.3045 | -0.00753 | 3 | 2 |
119,451 | 4.24623 | 0.86865 | 0.79127 | 1.6492 | 74.65 | -0.261 | 0.0184 | 0.2794 | 1,442.5919 | 0.146827 | -439.052293 | -439.043515 | -439.042571 | -439.086472 | 32.479 | OCCC12CC1C(=N)O2 | N=C1OC2(CCO)CC12 | false | CCCC12CC(C)C1C2 | N=C1OC2CC12 | 127.143 | 31.3525 | 0.13497 | 3 | 2 |
93,711 | 2.45334 | 1.18863 | 1.09041 | 3.9382 | 85.74 | -0.3056 | 0.0419 | 0.3475 | 1,283.5942 | 0.19471 | -367.25889 | -367.249316 | -367.248372 | -367.293532 | 36.08 | CC1CCC(C)(C1)C#N | CC1CCC(C)(C#N)C1 | false | CCC1(C)CCC(C)C1 | C1CCCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
50,732 | 2.62232 | 1.50721 | 0.99085 | 1.5382 | 72.22 | -0.2499 | -0.0217 | 0.2282 | 1,149.8194 | 0.138174 | -455.180337 | -455.172376 | -455.171432 | -455.213168 | 29.535 | N=CN1CCOCC1=O | N=CN1CCOCC1=O | true | CCC1CCCCC1C | O=C1COCCN1 | 128.131 | 31.3157 | -0.54773 | 3 | 1 |
48,160 | 3.61328 | 0.8519 | 0.76668 | 0.6943 | 68.22 | -0.2592 | -0.0848 | 0.1744 | 1,453.468 | 0.123432 | -475.028877 | -475.020117 | -475.019172 | -475.064027 | 30.117 | O=CC(=O)NC1COC1 | O=CC(=O)NC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 129.115 | 28.8137 | -1.2997 | 3 | 1 |
28,884 | 2.39842 | 1.84036 | 1.05062 | 3.7472 | 79.46 | -0.2177 | 0.0041 | 0.2218 | 1,099.0639 | 0.139009 | -414.27103 | -414.262709 | -414.261765 | -414.303483 | 32.259 | CC1=C(N)N=CN=C1N | Cc1c(N)ncnc1N | false | CC1CCCC(C)C1C | c1cncnc1 | 124.147 | 35.5938 | -0.05058 | 4 | 2 |
76,630 | 2.78559 | 1.07447 | 0.98402 | 2.4781 | 84.16 | -0.2208 | 0.0861 | 0.3068 | 1,362.0361 | 0.192198 | -404.3071 | -404.297197 | -404.296253 | -404.341593 | 37.584 | CC1C(N1C)C1(O)CC1 | CC1C(C2(O)CC2)N1C | false | CC1C(C)C1C1(C)CC1 | C1CC1C1CN1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
64,161 | 2.18554 | 1.45443 | 1.34677 | 1.0083 | 84.36 | -0.2509 | 0.0321 | 0.283 | 1,129.8839 | 0.178988 | -387.051954 | -387.041797 | -387.040853 | -387.086 | 39.096 | CC1(C)CCC1(O)C#C | C#CC1(O)CCC1(C)C | false | CCC1(C)CCC1(C)C | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
22,706 | 2.37057 | 1.38422 | 1.04582 | 1.5302 | 76.67 | -0.2426 | 0.0129 | 0.2555 | 1,200.1848 | 0.145357 | -438.966841 | -438.957927 | -438.956983 | -439.000619 | 33.239 | CCC12CC(O1)C2=NO | CCC12CC(O1)C2=NO | true | CCC1C2CC1(CC)C2 | N=C1C2CC1O2 | 127.143 | 31.7335 | 0.7679 | 3 | 1 |
118,819 | 3.07009 | 0.83953 | 0.79486 | 3.748 | 84.81 | -0.2482 | 0.005 | 0.2532 | 1,581.3076 | 0.192102 | -404.357606 | -404.347232 | -404.346288 | -404.393376 | 37.421 | CCCC1(C)CN1C=O | CCCC1(C)CN1C=O | true | CCCC1(C)CC1CC | C1CN1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
7,980 | 2.81413 | 1.93341 | 1.45831 | 3.1047 | 72.14 | -0.2508 | 0.0323 | 0.2831 | 950.4969 | 0.166313 | -365.099498 | -365.091291 | -365.090347 | -365.132255 | 30.661 | CC1CC(C)C(=N)O1 | CC1CC(C)C(=N)O1 | true | CC1CC(C)C(C)C1 | N=C1CCCO1 | 113.16 | 32.0547 | 1.40857 | 2 | 1 |
119,666 | 3.89954 | 1.08704 | 0.98339 | 1.3028 | 72.64 | -0.2357 | 0.0592 | 0.2949 | 1,248.1338 | 0.146483 | -438.948462 | -438.94031 | -438.939366 | -438.981936 | 30.221 | COCC12NC3C1OC23 | COCC12NC3C1OC32 | false | CCCC12CC3C1CC32 | N1C2C3OC2C13 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
64,692 | 4.82325 | 0.87931 | 0.83823 | 1.7832 | 82.19 | -0.2427 | 0.0286 | 0.2712 | 1,380.2375 | 0.131939 | -384.60373 | -384.594162 | -384.593218 | -384.638001 | 35.979 | OC1(CC#C)CC1C#C | C#CCC1(O)CC1C#C | false | CCCC1(C)CC1CC | C1CC1 | 120.151 | 35.3398 | 0.3939 | 1 | 1 |
86,501 | 7.90681 | 0.58312 | 0.56991 | 5.8094 | 93.45 | -0.276 | -0.0371 | 0.239 | 1,908.5867 | 0.147607 | -364.799362 | -364.790303 | -364.789359 | -364.833939 | 32.824 | CC1CC(C1)C#CC#N | CC1CC(C#CC#N)C1 | false | CCCCC1CC(C)C1 | C1CCC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
78,984 | 2.97532 | 1.73799 | 1.44199 | 1.8631 | 80.9 | -0.2239 | 0.084 | 0.3079 | 997.1233 | 0.171772 | -365.942398 | -365.934832 | -365.933888 | -365.97389 | 30.797 | CC1C2C3C4C1C2(C)N34 | CC1C2C3C4C1C2(C)N34 | true | CC1C2C3C4C1C2(C)C34 | C1C2C3C1C1C2N31 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
36,306 | 3.38449 | 1.19571 | 1.12699 | 1.2036 | 77.27 | -0.2281 | 0.0472 | 0.2754 | 1,145.5402 | 0.147659 | -401.876032 | -401.867871 | -401.866927 | -401.909203 | 30.984 | C#CCN1C2COCC12 | C#CCN1C2COCC21 | false | CCCC1C2CCCC12 | C1OCC2NC12 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
6,023 | 2.65475 | 1.77178 | 1.40087 | 2.445 | 68.04 | -0.273 | 0.0232 | 0.2962 | 964.0427 | 0.15249 | -381.135943 | -381.126624 | -381.12568 | -381.1691 | 34.641 | CC(O)C(C)(N)C#N | CC(O)C(C)(N)C#N | true | CCC(C)(C)C(C)C | 114.148 | 29.8862 | -0.39182 | 3 | 2 | |
83,060 | 2.71673 | 1.49402 | 1.25383 | 5.2678 | 78.83 | -0.249 | -0.0199 | 0.2292 | 1,053.0576 | 0.136491 | -380.861473 | -380.853534 | -380.85259 | -380.893706 | 30.415 | CN1C2CC=CC12C#N | CN1C2CC=CC21C#N | false | CCC12CCCC1C2C | C1=CC2NC2C1 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
70,488 | 2.68225 | 1.53106 | 1.18641 | 4.1487 | 72.39 | -0.2369 | 0.0159 | 0.2528 | 1,068.2494 | 0.147971 | -439.080246 | -439.071999 | -439.071055 | -439.113135 | 31.734 | OC12CC1CC2NC=O | O=CNC1CC2CC21O | false | CCCC1CC2CC12C | C1CC2CC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
120,161 | 3.27484 | 0.8958 | 0.81461 | 1.17 | 86.83 | -0.2565 | 0.081 | 0.3375 | 1,545.9878 | 0.205616 | -388.248158 | -388.238765 | -388.237821 | -388.282647 | 36.207 | CCCC1C2CC1(O)C2 | CCCC1C2CC1(O)C2 | true | CCCC1C2CC1(C)C2 | C1C2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
25,505 | 4.40586 | 1.11975 | 0.89284 | 3.9982 | 77.67 | -0.2513 | -0.0349 | 0.2164 | 1,213.3732 | 0.115896 | -416.893816 | -416.886609 | -416.885665 | -416.925981 | 26.971 | O=CNC1=CC=NC=C1 | O=CNc1ccncc1 | false | CCCC1CCCCC1 | c1ccncc1 | 122.127 | 33.9237 | 0.6499 | 2 | 1 |
54,337 | 1.93315 | 1.76325 | 1.15393 | 2.4531 | 76.52 | -0.2639 | -0.0352 | 0.2287 | 1,119.2998 | 0.14622 | -401.975838 | -401.966589 | -401.965645 | -402.010382 | 33.292 | CC(=O)C1(CCC1)C#N | CC(=O)C1(C#N)CCC1 | false | CCC1(C(C)C)CCC1 | C1CCC1 | 123.155 | 32.578 | 1.26928 | 2 | 0 |
124,090 | 5.03069 | 1.07694 | 1.01908 | 1.4518 | 70.93 | -0.2565 | -0.0122 | 0.2443 | 1,165.6135 | 0.127225 | -434.041296 | -434.034072 | -434.033128 | -434.074221 | 26.06 | C1OCC1N1N=CC=N1 | c1cnn(C2COC2)n1 | false | C1CCC(C2CCC2)C1 | c1cnn(C2COC2)n1 | 125.131 | 29.878 | -0.1506 | 4 | 0 |
27,277 | 3.34466 | 1.58878 | 1.08944 | 1.34 | 64.28 | -0.1827 | 0.0521 | 0.2348 | 1,015.3688 | 0.102291 | -473.81456 | -473.807094 | -473.806149 | -473.846339 | 28.145 | OC1=C2OCOC2=CN1 | Oc1[nH]cc2c1OCO2 | false | CC1CCC2CCCC12 | c1[nH]cc2c1OCO2 | 127.099 | 28.5805 | 0.449 | 3 | 2 |
3,641 | 9.43113 | 1.98609 | 1.6406 | 2.7542 | 60.83 | -0.2328 | -0.0054 | 0.2274 | 695.3336 | 0.080184 | -302.286171 | -302.280451 | -302.279507 | -302.315481 | 21.442 | C#CC1=NNC=C1 | C#Cc1cc[nH]n1 | false | CCC1CCCC1 | c1cn[nH]c1 | 92.101 | 26.5227 | 0.391 | 1 | 1 |
60,088 | 2.23367 | 1.18456 | 0.95871 | 2.0515 | 79.6 | -0.2577 | -0.0376 | 0.2201 | 1,348.6803 | 0.179194 | -424.223992 | -424.213838 | -424.212894 | -424.259479 | 36.901 | CC(C)CC1(CO1)C=O | CC(C)CC1(C=O)CO1 | false | CCC1(CC(C)C)CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
76,491 | 3.1615 | 1.00847 | 0.9623 | 1.6174 | 79.79 | -0.225 | 0.0543 | 0.2793 | 1,353.6149 | 0.181156 | -424.191076 | -424.181622 | -424.180678 | -424.225334 | 36.121 | CC1CC2(C1)C(O)C2O | CC1CC2(C1)C(O)C2O | true | CC1CC2(C1)C(C)C2C | C1CC2(C1)CC2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
23,684 | 3.67664 | 2.02946 | 1.30765 | 2.5127 | 62.33 | -0.2183 | -0.0475 | 0.1708 | 835.1142 | 0.08438 | -422.658546 | -422.652396 | -422.651451 | -422.688968 | 23.447 | FC1=CC=CC(=N)O1 | N=c1cccc(F)o1 | false | CC1CCCC(C)C1 | N=c1cccco1 | 113.091 | 24.5207 | 0.89817 | 2 | 1 |
28,879 | 2.25634 | 1.79165 | 1.00791 | 2.1902 | 88.41 | -0.1863 | 0.0216 | 0.2079 | 1,168.2921 | 0.161606 | -382.144366 | -382.135685 | -382.134741 | -382.176932 | 34.591 | CC1=C(N)C=CC=C1N | Cc1c(N)cccc1N | false | CC1CCCC(C)C1C | c1ccccc1 | 122.171 | 40.0038 | 1.15942 | 2 | 2 |
109,686 | 1.73214 | 1.47912 | 1.02923 | 2.1947 | 86.18 | -0.2203 | 0.0765 | 0.2968 | 1,335.3888 | 0.214848 | -405.524827 | -405.513674 | -405.51273 | -405.560937 | 40.869 | CCN1C(C)C1(C)CO | CCN1C(C)C1(C)CO | true | CCC1C(C)C1(C)CC | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
100,853 | 2.0091 | 1.28402 | 0.8466 | 4.4903 | 74.32 | -0.2707 | -0.0458 | 0.2249 | 1,355.9768 | 0.143887 | -439.094843 | -439.084415 | -439.083471 | -439.131149 | 35.453 | COC(C)C(C=O)C#N | COC(C)C(C#N)C=O | false | CCC(C)C(CC)CC | 127.143 | 31.638 | 0.35998 | 3 | 0 | |
53,471 | 6.04324 | 0.63705 | 0.60788 | 2.2735 | 86.76 | -0.2375 | -0.0099 | 0.2276 | 1,880.1352 | 0.156504 | -385.876628 | -385.866334 | -385.865389 | -385.914815 | 35.247 | CC#CCC(=O)C1CC1 | CC#CCC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
35,065 | 2.44812 | 1.49164 | 1.46278 | 5.8239 | 76.04 | -0.2223 | 0.0321 | 0.2545 | 1,019.203 | 0.151018 | -398.110043 | -398.102177 | -398.101233 | -398.142412 | 30.558 | N#CC1C2NCCNC12 | N#CC1C2NCCNC12 | true | CCC1C2CCCCC12 | C1CNC2CC2N1 | 123.159 | 32.6844 | -0.93022 | 3 | 2 |
131,570 | 7.0019 | 0.62348 | 0.59617 | 2.4642 | 81.94 | -0.2237 | -0.0029 | 0.2208 | 1,789.7829 | 0.113816 | -416.790684 | -416.782134 | -416.78119 | -416.825704 | 29.872 | OCC#CC1=CNN=C1 | OCC#Cc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 122.127 | 32.5515 | -0.2465 | 2 | 2 |
10,287 | 2.22061 | 1.98385 | 1.29091 | 2.8853 | 63.92 | -0.2402 | 0.0082 | 0.2483 | 977.1124 | 0.116005 | -399.778602 | -399.769495 | -399.768551 | -399.812497 | 32.013 | COC(C#C)C(N)=O | C#CC(OC)C(N)=O | false | CCC(CC)C(C)C | 113.116 | 28.8244 | -0.8801 | 2 | 1 | |
16,894 | 3.96168 | 1.71451 | 1.33732 | 0.3252 | 80.28 | -0.2275 | 0.0233 | 0.2508 | 980.7213 | 0.179169 | -311.875446 | -311.868065 | -311.867121 | -311.906761 | 29.626 | CC1CC2CC2C=C1 | CC1C=CC2CC2C1 | false | CC1CCC2CC2C1 | C1=CC2CC2CC1 | 108.184 | 34.518 | 2.2185 | 0 | 0 |
11,114 | 6.12849 | 1.06518 | 0.9839 | 4.4542 | 69.41 | -0.2769 | 0.0033 | 0.2802 | 1,194.6071 | 0.141745 | -363.862563 | -363.854283 | -363.853338 | -363.896054 | 29.314 | CCC1CC(O1)C#N | CCC1CC(C#N)O1 | false | CCC1CC(CC)C1 | C1COC1 | 111.144 | 29.182 | 1.07748 | 2 | 0 |
2,394 | 5.1557 | 1.98031 | 1.76171 | 1.9371 | 64.33 | -0.2394 | 0.0717 | 0.3111 | 779.4214 | 0.148148 | -309.681554 | -309.674444 | -309.6735 | -309.712606 | 26.22 | CC1CC11COC1 | CC1CC12COC2 | false | CC1CC12CCC2 | C1CC12COC2 | 98.145 | 27.033 | 1.0428 | 1 | 0 |
77,385 | 2.17101 | 1.93108 | 1.23523 | 1.3971 | 82.97 | -0.2456 | 0.0723 | 0.318 | 1,091.4544 | 0.181292 | -387.028253 | -387.019382 | -387.018438 | -387.060945 | 34.905 | CC12C(O)C3(C)C1CC23 | CC12C(O)C3(C)C1CC23 | true | CC1C2(C)C3CC2C13C | C1C2C3CC2C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
76,385 | 2.51828 | 1.20456 | 1.14636 | 5.4983 | 68.36 | -0.2461 | 0.0211 | 0.2672 | 1,175.0534 | 0.146634 | -476.243469 | -476.233915 | -476.23297 | -476.277628 | 35.159 | CC1C(O)C1([NH3+])C([O-])=O | CC1C(O)C1([NH3+])C(=O)[O-] | false | CC(C)C1(C)C(C)C1C | C1CC1 | 131.131 | 25.7969 | -3.2724 | 3 | 2 |
13,944 | 3.55275 | 1.77195 | 1.47555 | 2.4912 | 63.68 | -0.236 | 0.0578 | 0.2938 | 889.0445 | 0.142577 | -400.941503 | -400.933965 | -400.933021 | -400.973614 | 28.12 | OC1CNC11COC1 | OC1CNC12COC2 | false | CC1CCC12CCC2 | C1CC2(COC2)N1 | 115.132 | 27.5595 | -1.2805 | 3 | 2 |
66,835 | 2.76547 | 1.90383 | 1.44856 | 1.0962 | 70.73 | -0.2319 | 0.0737 | 0.3056 | 931.6734 | 0.135494 | -421.738615 | -421.731371 | -421.730427 | -421.769836 | 29.354 | CC12C3C4OC(C14)C23O | CC12C3C4OC3C1(O)C42 | false | CC12C3CC4C3C1(C)C42 | O1C2C3C1C1C2C31 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
92,812 | 2.68429 | 1.74549 | 1.53163 | 0.7205 | 87.5 | -0.2209 | -0.0012 | 0.2197 | 993.0177 | 0.184639 | -349.895134 | -349.887695 | -349.886751 | -349.926434 | 31.25 | CC1CC=C2CC3C1C23 | CC1CC=C2CC3C2C13 | false | CC1CCC2CC3C1C23 | C1=C2CC3C(CC1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
42,990 | 2.88155 | 1.72182 | 1.29708 | 3.4343 | 72.39 | -0.2539 | -0.0217 | 0.2322 | 983.7519 | 0.138031 | -417.989092 | -417.981822 | -417.980878 | -418.020925 | 28.426 | O=C1N2CC2CC11CN1 | O=C1N2CC2CC12CN2 | false | CC1C2CC2CC12CC2 | O=C1N2CC2CC12CN2 | 124.143 | 30.8517 | -1.0571 | 2 | 1 |
96,652 | 3.31381 | 1.16389 | 0.87714 | 0.8363 | 78.8 | -0.2249 | -0.0032 | 0.2217 | 1,310.0668 | 0.147775 | -435.304741 | -435.295485 | -435.294541 | -435.339026 | 33.416 | CN=C(N)N1CCC1=O | CN=C(N)N1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 127.147 | 33.8764 | -0.8368 | 2 | 1 |
70,486 | 3.2268 | 1.0474 | 0.90881 | 5.0629 | 70.72 | -0.2612 | 0.0056 | 0.2668 | 1,294.7167 | 0.133459 | -458.947795 | -458.939073 | -458.938129 | -458.982182 | 31.238 | CC12OC1CC2OC=O | CC12OC1CC2OC=O | true | CCCC1CC2CC12C | C1CC2OC12 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
88,441 | 2.12097 | 1.40782 | 1.08996 | 1.8774 | 86.48 | -0.2342 | 0.0739 | 0.3081 | 1,267.6906 | 0.204816 | -384.428229 | -384.418036 | -384.417091 | -384.463457 | 38.257 | CC1NC1C1(C)NC1C | CC1NC1C1(C)NC1C | true | CC1CC1C1(C)CC1C | C1NC1C1CN1 | 126.203 | 37.3884 | 0.0971 | 2 | 2 |
18,783 | 3.84875 | 2.35001 | 1.91759 | 2.682 | 63.92 | -0.2461 | -0.0311 | 0.2149 | 723.8719 | 0.120862 | -362.620283 | -362.614441 | -362.613497 | -362.650112 | 23.278 | O=C1C2CC3CC1N23 | O=C1C2CC3CC1N32 | false | CC1C2CC3CC1C32 | O=C1C2CC3CC1N32 | 109.128 | 27.444 | -0.2157 | 2 | 0 |
59,745 | 2.6684 | 1.33225 | 1.09951 | 3.5627 | 75.18 | -0.2458 | 0.0277 | 0.2735 | 1,185.471 | 0.172466 | -440.340358 | -440.331444 | -440.330499 | -440.373941 | 33.878 | CC(O)C1CCNC1=O | CC(O)C1CCNC1=O | true | CC(C)C1CCCC1C | O=C1CCCN1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
108,765 | 2.52182 | 1.31355 | 0.91268 | 7.2554 | 77.51 | -0.2235 | -0.0052 | 0.2183 | 1,276.0899 | 0.14718 | -439.146466 | -439.137129 | -439.136185 | -439.18082 | 33.409 | CNC1=CC(=O)OC1C | CNC1=CC(=O)OC1C | true | CCC1CC(C)CC1C | O=C1C=CCO1 | 127.143 | 32.6967 | 0.035 | 3 | 1 |
34,953 | 3.66151 | 1.55575 | 1.34786 | 4.6618 | 68.17 | -0.2505 | 0.0285 | 0.2791 | 927.3704 | 0.115342 | -416.75071 | -416.744422 | -416.743478 | -416.781438 | 25.324 | N#CC1C2NC3C2OC13 | N#CC1C2NC3C1OC23 | false | CCC1C2CC3C1CC23 | C1C2NC3C1OC23 | 122.127 | 28.4757 | -0.75242 | 3 | 1 |
47,234 | 2.4945 | 1.81523 | 1.30725 | 3.4155 | 70.09 | -0.248 | -0.0222 | 0.2258 | 976.3448 | 0.126581 | -437.895498 | -437.888243 | -437.887299 | -437.927107 | 28.364 | O=C1NCC=CC2OC12 | O=C1NCC=CC2OC12 | true | CC1CCCCC2CC12 | O=C1NCC=CC2OC12 | 125.127 | 30.8107 | -0.5602 | 2 | 1 |
4,808 | 5.57656 | 1.29899 | 1.14076 | 2.4654 | 64.3 | -0.2008 | 0.0087 | 0.2095 | 1,035.8518 | 0.121055 | -396.003249 | -395.995483 | -395.994539 | -396.036023 | 28.258 | NCC1=NC(N)=CO1 | NCc1nc(N)co1 | false | CCC1CCC(C)C1 | c1cocn1 | 113.12 | 28.8068 | -0.2845 | 4 | 2 |
125,125 | 3.04123 | 1.2343 | 0.89231 | 6.5035 | 73.3 | -0.2208 | -0.0135 | 0.2073 | 1,262.6905 | 0.135954 | -455.146697 | -455.137536 | -455.136592 | -455.181644 | 32.56 | CC1=C([O-])ON=C1C[NH3+] | Cc1c(C[NH3+])noc1[O-] | false | CCC1CCC(C)C1C | c1cnoc1 | 128.131 | 27.2781 | -1.20148 | 3 | 1 |
504 | 20.75251 | 1.47057 | 1.44259 | 1.8826 | 41.52 | -0.2773 | -0.0513 | 0.226 | 751.1914 | 0.070248 | -342.324182 | -342.31767 | -342.316725 | -342.355599 | 20.074 | O=CCOC=O | O=CCOC=O | true | CCCCCC | 88.062 | 18.08 | -0.6417 | 3 | 0 | |
111,451 | 3.01568 | 1.51052 | 1.21033 | 2.7424 | 65.9 | -0.2609 | 0.0519 | 0.3128 | 1,028.4762 | 0.136218 | -458.91219 | -458.904585 | -458.903641 | -458.944581 | 29.17 | OCC1C2OC2C2OC12 | OCC1C2OC2C2OC12 | true | CCC1C2CC2C2CC12 | C1C2OC2C2OC12 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
39,521 | 3.05999 | 1.89791 | 1.54213 | 1.1543 | 75.67 | -0.2356 | -0.0097 | 0.2259 | 900.0442 | 0.150988 | -401.895953 | -401.88945 | -401.888506 | -401.926469 | 27.129 | C1C=C2COCC3C2N13 | C1=C2COCC3C2N3C1 | false | C1CC2CCC3C(C1)C23 | C1=C2COCC3C2N3C1 | 123.155 | 33.184 | 0.0094 | 2 | 0 |
128,211 | 2.13003 | 1.72779 | 1.01305 | 5.757 | 74.9 | -0.2346 | -0.0414 | 0.1932 | 1,141.3081 | 0.125644 | -434.087993 | -434.079729 | -434.078785 | -434.121276 | 29.649 | CNC1=CC=NN1C=O | CNc1ccnn1C=O | false | CCC1CCCC1CC | c1cn[nH]c1 | 125.131 | 33.9222 | -0.0369 | 4 | 1 |
10,652 | 2.29438 | 2.01101 | 1.26436 | 3.2776 | 61.99 | -0.2539 | -0.0419 | 0.2119 | 982.9343 | 0.127247 | -420.858124 | -420.849254 | -420.84831 | -420.892018 | 30.825 | CC1OC1(CO)C=O | CC1OC1(C=O)CO | false | CCC1(CC)CC1C | C1CO1 | 116.116 | 26.4278 | -0.6649 | 3 | 1 |
38,959 | 3.03428 | 1.73946 | 1.43593 | 1.3782 | 73.29 | -0.2516 | 0.0769 | 0.3285 | 959.6844 | 0.16275 | -423.027115 | -423.020251 | -423.019307 | -423.058402 | 27.797 | C1C2CC3OCOC3C12 | C1OC2CC3CC3C2O1 | false | C1CC2CC3CC3C2C1 | C1OC2CC3CC3C2O1 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
115,584 | 2.64174 | 1.04198 | 0.93554 | 2.7647 | 81.22 | -0.2453 | 0.0628 | 0.3081 | 1,404.0273 | 0.204418 | -425.409312 | -425.398997 | -425.398053 | -425.444754 | 38.117 | CCC1(C)COC1CO | CCC1(C)COC1CO | true | CCC1CCC1(C)CC | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
21,456 | 6.00177 | 1.48313 | 1.18925 | 2.772 | 62.94 | -0.2197 | -0.0034 | 0.2163 | 928.6425 | 0.099249 | -390.966483 | -390.959784 | -390.958839 | -390.997704 | 24.321 | N=CNC1=NNN=C1 | N=CNc1cn[nH]n1 | false | CCCC1CCCC1 | c1cn[nH]n1 | 111.108 | 28.7891 | -0.17633 | 3 | 3 |
33,722 | 6.17445 | 0.92191 | 0.92187 | 0.0019 | 77.35 | -0.3244 | -0.0077 | 0.3167 | 1,231.7203 | 0.114239 | -379.652726 | -379.645276 | -379.644331 | -379.684781 | 28.227 | N#CC12CC(C1)(C2)C#N | N#CC12CC(C#N)(C1)C2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1C2 | 118.139 | 29.943 | 1.20386 | 2 | 0 |
79,805 | 4.2765 | 1.43498 | 1.24077 | 2.0977 | 75.06 | -0.2467 | 0.0146 | 0.2614 | 1,025.7117 | 0.150567 | -401.91635 | -401.909546 | -401.908602 | -401.947237 | 27.782 | CC1C2C3OC=NC2C13 | CC1C2C3N=COC2C13 | false | CC1C2C3CCCC2C13 | C1=NC2C3CC2C3O1 | 123.155 | 33.297 | 0.6778 | 2 | 0 |
11,878 | 4.82365 | 1.54098 | 1.31713 | 3.0892 | 65.04 | -0.2424 | 0.0332 | 0.2757 | 924.2336 | 0.132709 | -379.939838 | -379.932815 | -379.931871 | -379.971337 | 26.738 | O=C1CC2(CN2)CN1 | O=C1CC2(CN1)CN2 | false | CC1CCC2(CC2)C1 | O=C1CC2(CN1)CN2 | 112.132 | 28.3604 | -1.1517 | 2 | 2 |
22,579 | 4.2881 | 1.04436 | 0.87532 | 3.3203 | 68.75 | -0.2427 | -0.006 | 0.2368 | 1,251.388 | 0.126324 | -471.208538 | -471.200396 | -471.199452 | -471.241551 | 30.474 | ON=C1CNC(=O)NC1 | O=C1NCC(=NO)CN1 | false | CCC1CCC(C)CC1 | N=C1CNC(=O)NC1 | 129.119 | 30.6229 | -0.8706 | 3 | 3 |
21,781 | 3.40092 | 2.58232 | 1.46781 | 1.1808 | 44.91 | -0.3259 | -0.1176 | 0.2083 | 716.3611 | 0.034056 | -486.463105 | -486.456886 | -486.455942 | -486.494201 | 21.261 | O=C1ON=NOC1=O | O=c1onnoc1=O | false | CC1CCCCC1C | O=c1onnoc1=O | 116.032 | 19.104 | -1.617 | 6 | 0 |
21,782 | 5.73686 | 1.64653 | 1.27935 | 3.738 | 60.1 | -0.2558 | -0.1066 | 0.1492 | 848.5008 | 0.07295 | -393.584376 | -393.578168 | -393.577224 | -393.615181 | 21.62 | O=CC1=CN=CN=N1 | O=Cc1cncnn1 | false | CCC1CCCCC1 | c1cnncn1 | 109.088 | 25.2145 | -0.3159 | 4 | 0 |
98,057 | 3.20641 | 0.9885 | 0.88346 | 2.8905 | 66.69 | -0.239 | -0.0828 | 0.1562 | 1,358.2737 | 0.120731 | -475.08056 | -475.070292 | -475.069348 | -475.117898 | 34.61 | CCC(=O)C(=O)C(N)=O | CCC(=O)C(=O)C(N)=O | true | CCC(C)C(C)C(C)C | 129.115 | 29.4994 | -0.9801 | 3 | 1 | |
7,990 | 3.61741 | 1.61354 | 1.17275 | 3.6886 | 72.89 | -0.233 | 0.0379 | 0.2709 | 1,050.4607 | 0.166298 | -365.12165 | -365.11326 | -365.112316 | -365.154406 | 30.659 | CC1CN(C)C(=O)C1 | CC1CC(=O)N(C)C1 | false | CC1CC(C)C(C)C1 | O=C1CCCN1 | 113.16 | 31.418 | 0.4846 | 1 | 0 |
62,841 | 2.60041 | 1.83909 | 1.51431 | 2.6152 | 76.1 | -0.2356 | 0.0638 | 0.2994 | 961.1357 | 0.158042 | -422.878811 | -422.870841 | -422.869897 | -422.910581 | 32.398 | CC1(O)C2CC11OCC21 | CC1(O)C2CC13OCC23 | false | CC1(C)C2CC13CCC23 | C1OC23CC(C2)C13 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
108,397 | 2.53057 | 1.31936 | 1.08365 | 1.2958 | 78.42 | -0.2347 | 0.0251 | 0.2598 | 1,172.9635 | 0.146412 | -401.859571 | -401.850707 | -401.849763 | -401.893235 | 33.406 | OCC12CCN1C2C#C | C#CC1N2CCC12CO | false | CCC1C2CCC12CC | C1CN2CC12 | 123.155 | 33.7608 | -0.5614 | 2 | 1 |
5,617 | 3.06529 | 1.7863 | 1.23453 | 1.0165 | 73.66 | -0.2134 | 0.0281 | 0.2414 | 1,014.5941 | 0.153886 | -347.844986 | -347.836741 | -347.835797 | -347.877852 | 30.158 | CCC1=COC=C1C | CCc1cocc1C | false | CCC1CCCC1C | c1ccoc1 | 110.156 | 32.823 | 2.15042 | 1 | 0 |
35,057 | 2.49174 | 1.57365 | 1.49718 | 2.2418 | 73.77 | -0.2356 | 0.0468 | 0.2823 | 985.8755 | 0.136487 | -421.768267 | -421.760517 | -421.759572 | -421.800555 | 29.917 | C#CC1C2COCOC12 | C#CC1C2COCOC12 | true | CCC1C2CCCCC12 | C1OCC2CC2O1 | 124.139 | 31.505 | 0.2385 | 2 | 0 |
72,515 | 2.16287 | 1.77291 | 1.6005 | 2.7451 | 80.64 | -0.2267 | -0.0056 | 0.2212 | 1,016.229 | 0.184784 | -387.137191 | -387.129024 | -387.12808 | -387.169592 | 32.241 | CC12CCC(CC1)C2=O | CC12CCC(CC1)C2=O | true | CC1C2CCC1(C)CC2 | O=C1C2CCC1CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
9,986 | 2.81269 | 1.46204 | 0.96245 | 10.2428 | 77.88 | -0.1882 | -0.0529 | 0.1353 | 1,102.9778 | 0.084039 | -373.693699 | -373.68533 | -373.684386 | -373.726962 | 28.631 | [NH2+]=CN[C-](C#N)C#N | N#C[C-](C#N)NC=[NH2+] | false | CCCC(CC)CC | 108.104 | 25.5941 | -2.05745 | 2 | 2 | |
104,947 | 3.04072 | 0.85257 | 0.71637 | 5.2515 | 77.57 | -0.2851 | -0.0575 | 0.2276 | 1,501.4949 | 0.099296 | -436.635931 | -436.62705 | -436.626106 | -436.670518 | 31.025 | OCC1(CO1)C#CC#N | N#CC#CC1(CO)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 123.111 | 29.1578 | -0.72532 | 3 | 1 |
96,026 | 2.68771 | 1.17157 | 0.89521 | 5.7443 | 79.24 | -0.2593 | 0.0393 | 0.2986 | 1,323.4444 | 0.171738 | -403.175697 | -403.166623 | -403.165679 | -403.210153 | 33.263 | CC1CCOC1CC#N | CC1CCOC1CC#N | true | CCCC1CCCC1C | C1CCOC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
24,529 | 3.91457 | 1.77711 | 1.22224 | 3.5876 | 81.01 | -0.2154 | -0.07 | 0.1454 | 930.4704 | 0.106247 | -395.788692 | -395.78286 | -395.781916 | -395.818705 | 23.929 | N1C=CN=C2C=CN=C12 | c1c[nH]c2nccc-2n1 | false | C1CCC2CCCC2C1 | c1c[nH]c2nccc-2n1 | 119.127 | 33.0047 | 0.9095 | 2 | 1 |
35,980 | 3.28462 | 1.17784 | 0.94257 | 4.6007 | 73.02 | -0.2666 | 0.0168 | 0.2834 | 1,229.3473 | 0.148815 | -439.083597 | -439.075299 | -439.074355 | -439.116781 | 30.81 | N#CC1COCCCO1 | N#CC1COCCCO1 | true | CCC1CCCCCC1 | C1COCCOC1 | 127.143 | 30.789 | 0.31548 | 3 | 0 |
819 | 4.9656 | 1.81417 | 1.48451 | 0.6127 | 64.26 | -0.2304 | 0.0138 | 0.2442 | 847.5087 | 0.135269 | -325.72807 | -325.720165 | -325.719221 | -325.760836 | 28.125 | CC(=NO)C1CC1 | CC(=NO)C1CC1 | true | CCC(C)C1CC1 | C1CC1 | 99.133 | 27.6195 | 1.2465 | 2 | 1 |
60,362 | 3.54452 | 0.67494 | 0.58829 | 4.1947 | 76.67 | -0.277 | 0.0132 | 0.2902 | 1,849.4731 | 0.168211 | -440.296374 | -440.285611 | -440.284666 | -440.333121 | 38.155 | CC(O)CCC(O)C#N | CC(O)CCC(O)C#N | true | CCC(C)CCC(C)C | 129.159 | 32.5346 | 0.03188 | 3 | 2 | |
44,134 | 5.06356 | 0.95394 | 0.87373 | 2.9667 | 76.29 | -0.2525 | 0.0191 | 0.2717 | 1,320.6016 | 0.135872 | -417.934254 | -417.926569 | -417.925624 | -417.966928 | 29.344 | N=C1OC2C(C12)N1CC1 | N=C1OC2C1C2N1CC1 | false | CC1CC2C1C2C1CC1 | N=C1OC2C1C2N1CC1 | 124.143 | 31.4507 | -0.32353 | 3 | 1 |
96,503 | 2.33064 | 1.51893 | 1.02619 | 1.9782 | 78.59 | -0.2366 | -0.0111 | 0.2254 | 1,207.7933 | 0.183284 | -424.252324 | -424.243416 | -424.242472 | -424.28593 | 33.766 | CC1CCOCCC1=O | CC1CCOCCC1=O | true | CC1CCCCCC1C | O=C1CCCOCC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
32,792 | 3.15689 | 0.98376 | 0.78902 | 2.5033 | 78.6 | -0.1941 | 0.0456 | 0.2396 | 1,469.441 | 0.159654 | -419.251135 | -419.24176 | -419.240816 | -419.286074 | 34.079 | CCCC1=C(O)NC=N1 | CCCc1nc[nH]c1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.159 | 34.2475 | 1.0678 | 2 | 2 |
67,336 | 2.74342 | 1.91114 | 1.31758 | 2.874 | 79.44 | -0.2313 | -0.0095 | 0.2219 | 989.3662 | 0.160476 | -385.881851 | -385.87443 | -385.873486 | -385.913513 | 29.908 | CC12C3CC1C3CC2=O | CC12C(=O)CC3C1CC32 | false | CC1CC2C3CC2C13C | O=C1CC2C3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
1,109 | 5.61461 | 1.79045 | 1.37102 | 5.6702 | 56.17 | -0.2454 | 0.0094 | 0.2548 | 846.5743 | 0.113783 | -357.949026 | -357.941268 | -357.940324 | -357.980991 | 27.526 | CC(=N)NC(N)=O | CC(=N)NC(N)=O | true | CC(C)CC(C)C | 101.109 | 26.1198 | -0.34813 | 2 | 3 | |
3,598 | 5.69199 | 1.66818 | 1.47104 | 1.8464 | 65.08 | -0.2529 | 0.0889 | 0.3418 | 878.4089 | 0.147714 | -309.687698 | -309.680332 | -309.679388 | -309.719362 | 27.006 | CC1OC1C1CC1 | CC1OC1C1CC1 | true | CC1CC1C1CC1 | C1CC1C1CO1 | 98.145 | 27.059 | 1.1837 | 1 | 0 |
39,506 | 2.28569 | 1.85944 | 1.32094 | 1.6756 | 74.68 | -0.2359 | 0.0688 | 0.3047 | 1,031.9065 | 0.173967 | -440.245429 | -440.237641 | -440.236697 | -440.277596 | 30.667 | C1CC2NC2COCO1 | C1CC2NC2COCO1 | true | C1CCCC2CC2CC1 | C1CC2NC2COCO1 | 129.159 | 32.0997 | -0.2788 | 3 | 1 |
94,381 | 2.99948 | 1.38733 | 1.26704 | 1.9363 | 74.81 | -0.2478 | 0.0747 | 0.3226 | 1,071.5556 | 0.158577 | -422.96558 | -422.957456 | -422.956512 | -422.998296 | 31.653 | OC1CCC11CC2OC12 | OC1CCC12CC1OC12 | false | CC1CCC12CC1CC12 | C1CC2(C1)CC1OC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
11,136 | 6.12381 | 0.99354 | 0.9465 | 0.3662 | 72.84 | -0.2411 | 0.0812 | 0.3223 | 1,297.6876 | 0.175282 | -386.107357 | -386.098286 | -386.097342 | -386.141404 | 32.373 | COC1CC(C1)OC | COC1CC(OC)C1 | false | CCC1CC(CC)C1 | C1CCC1 | 116.16 | 30.828 | 0.8102 | 2 | 0 |
106,723 | 2.50633 | 1.46077 | 1.18293 | 3.0679 | 71.86 | -0.234 | 0.0677 | 0.3017 | 1,093.5766 | 0.147524 | -439.006475 | -438.998076 | -438.997132 | -439.039614 | 32.331 | OCC12CC1(O)C1NC21 | OCC12CC1(O)C1NC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1NC21 | 127.143 | 29.7973 | -1.5461 | 3 | 3 |
112,917 | 1.89665 | 1.60141 | 1.04585 | 0.5591 | 82.14 | -0.2523 | 0.0863 | 0.3386 | 1,279.0316 | 0.204965 | -425.446457 | -425.436421 | -425.435477 | -425.481536 | 37.035 | COC1OC(C)CC1C | COC1OC(C)CC1C | true | CCC1CC(C)CC1C | C1CCOC1 | 130.187 | 35.125 | 1.4038 | 2 | 0 |
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