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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
90,373 | 2.32028 | 1.51955 | 1.25245 | 3.882 | 75.65 | -0.2317 | -0.0318 | 0.2 | 1,104.3939 | 0.157241 | -423.015573 | -423.006821 | -423.005877 | -423.048903 | 33.224 | CC1OC2C(=O)CC12C | CC1OC2C(=O)CC12C | true | CC1CC2(C)C(C)CC12 | O=C1CC2COC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
43,712 | 4.85361 | 1.21004 | 1.09005 | 4.641 | 65.68 | -0.2571 | 0.0034 | 0.2605 | 1,070.2771 | 0.11223 | -457.710496 | -457.703694 | -457.70275 | -457.741856 | 26.694 | O=C1CC2(O1)C1CC2O1 | O=C1CC2(O1)C1CC2O1 | true | CC1CC2(C1)C1CC2C1 | O=C1CC2(O1)C1CC2O1 | 126.111 | 26.718 | -0.1568 | 3 | 0 |
86,474 | 2.36769 | 1.41017 | 1.02786 | 4.3657 | 76.04 | -0.2814 | -0.0215 | 0.2599 | 1,180.3441 | 0.121654 | -400.704564 | -400.695528 | -400.694584 | -400.738857 | 32.87 | CC1CC(O1)(C#C)C#N | C#CC1(C#N)CC(C)O1 | false | CCC1(CC)CC(C)C1 | C1COC1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
768 | 9.67915 | 3.70809 | 2.6898 | 1.525 | 43.82 | -0.2181 | 0.006 | 0.2241 | 451.4203 | 0.076571 | -297.530335 | -297.525359 | -297.524415 | -297.558364 | 18.02 | NC1=NNN=C1 | Nc1cn[nH]n1 | false | CC1CCCC1 | c1cn[nH]n1 | 84.082 | 20.7951 | -0.6131 | 3 | 2 |
62,856 | 2.76376 | 1.55712 | 1.3896 | 3.5575 | 75.05 | -0.2278 | 0.0007 | 0.2285 | 1,017.9021 | 0.159256 | -423.038137 | -423.030074 | -423.02913 | -423.070135 | 32.46 | CC1(O)C2CC1C(=O)C2 | CC1(O)C2CC(=O)C1C2 | false | CC1CC2CC1C2(C)C | O=C1CC2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
36,223 | 3.52205 | 1.0703 | 0.95499 | 3.9471 | 81.63 | -0.2404 | 0.0016 | 0.242 | 1,264.7018 | 0.149132 | -364.829941 | -364.82203 | -364.821086 | -364.862983 | 30.23 | N#CCC1=CCC2CC12 | N#CCC1=CCC2CC12 | true | CCCC1CCC2CC12 | C1=CC2CC2C1 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
23,256 | 2.99209 | 1.50218 | 1.08721 | 1.8504 | 71.47 | -0.2297 | -0.075 | 0.1547 | 1,062.148 | 0.112597 | -453.887471 | -453.879938 | -453.878994 | -453.919666 | 28.711 | ON=C1C2CN2CC1=O | O=C1CN2CC2C1=NO | false | CCC1C(C)CC2CC21 | N=C1C(=O)CN2CC12 | 126.115 | 29.5895 | -0.9165 | 4 | 1 |
4,241 | 3.9698 | 2.02811 | 1.34233 | 3.2855 | 59.74 | -0.2554 | -0.0481 | 0.2073 | 825.2523 | 0.086103 | -414.720389 | -414.714133 | -414.713189 | -414.751024 | 23.439 | N=C1NC(=O)C=CO1 | N=c1[nH]c(=O)cco1 | false | CC1CCCC(C)C1 | N=c1[nH]c(=O)cco1 | 112.088 | 25.1834 | -0.55263 | 3 | 2 |
93,056 | 2.56556 | 1.6156 | 1.03741 | 3.626 | 79.52 | -0.2455 | -0.0827 | 0.1628 | 1,111.2414 | 0.137275 | -421.860295 | -421.85255 | -421.851606 | -421.892634 | 30.004 | OC1CC=CC=CC1=O | O=C1C=CC=CCC1O | false | CC1CCCCCC1C | O=C1C=CC=CCC1 | 124.139 | 33.9108 | 0.4325 | 2 | 1 |
1,104 | 2.98694 | 2.14771 | 1.78753 | 0.0493 | 77.05 | -0.2968 | 0.0736 | 0.3704 | 897.8057 | 0.215354 | -276.202586 | -276.192913 | -276.191969 | -276.235995 | 36.54 | CC(C)C(C)(C)C | CC(C)C(C)(C)C | true | CC(C)C(C)(C)C | 100.205 | 34.293 | 2.6885 | 0 | 0 | |
75,360 | 2.12625 | 1.8412 | 1.37035 | 1.516 | 83.62 | -0.2315 | 0.0236 | 0.2551 | 1,072.4696 | 0.182553 | -387.101152 | -387.092466 | -387.091522 | -387.133991 | 33.683 | CC1=CCC2COC12C | CC1=CCC2COC12C | true | CC1CCC2CCC12C | C1=CC2OCC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
51,292 | 4.13994 | 1.16089 | 0.97566 | 4.407 | 72.55 | -0.2435 | -0.0163 | 0.2272 | 1,178.9988 | 0.12621 | -434.074632 | -434.06704 | -434.066095 | -434.107362 | 28.141 | O=CNC1=NCC2CN12 | O=CNC1=NCC2CN12 | true | CCCC1CCC2CC12 | C1=NCC2CN12 | 125.131 | 31.9957 | -1.2138 | 3 | 1 |
28,458 | 3.15563 | 1.39134 | 0.97723 | 1.3077 | 79.09 | -0.2465 | -0.0217 | 0.2248 | 1,192.2054 | 0.136547 | -418.096299 | -418.087683 | -418.086739 | -418.130283 | 31.283 | CC1=NC=C(C)C(O)=N1 | Cc1ncc(C)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 124.143 | 33.1708 | 0.79904 | 3 | 1 |
95,443 | 2.58425 | 1.41554 | 0.95249 | 3.156 | 75.52 | -0.2385 | -0.0264 | 0.2122 | 1,207.5535 | 0.148968 | -439.138128 | -439.12956 | -439.128616 | -439.171525 | 32.608 | NC(=O)C1=CCCC1O | NC(=O)C1=CCCC1O | true | CC(C)C1CCCC1C | C1=CCCC1 | 127.143 | 32.5182 | -0.4472 | 2 | 2 |
76,772 | 2.34898 | 1.53047 | 1.11882 | 2.3472 | 76.8 | -0.2415 | -0.0294 | 0.2121 | 1,141.282 | 0.15716 | -423.019584 | -423.010121 | -423.009177 | -423.054001 | 34.512 | CC1C(O)C(=O)C11CC1 | CC1C(O)C(=O)C12CC2 | false | CC1C(C)C2(CC2)C1C | O=C1CCC12CC2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
116,632 | 2.87212 | 1.09376 | 0.84809 | 2.207 | 79.13 | -0.2542 | 0.0223 | 0.2765 | 1,410.7518 | 0.171203 | -440.306126 | -440.296819 | -440.295875 | -440.341774 | 33.829 | CCN=C1OCCC1O | CCN=C1OCCC1O | true | CCCC1CCCC1C | N=C1CCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
35,134 | 5.20519 | 0.87509 | 0.84576 | 1.4546 | 76.75 | -0.2488 | 0.0074 | 0.2562 | 1,368.3028 | 0.149788 | -398.088914 | -398.080626 | -398.079682 | -398.122493 | 30.607 | N#CC1CC(N1)C1CN1 | N#CC1CC(C2CN2)N1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CN2)N1 | 123.159 | 32.7324 | -0.78772 | 3 | 2 |
52,234 | 5.2251 | 0.74151 | 0.71387 | 3.3596 | 81.88 | -0.2573 | 0.0244 | 0.2818 | 1,617.8184 | 0.17112 | -403.110882 | -403.101931 | -403.100987 | -403.146511 | 32.405 | N=COCC1CC2CC12 | N=COCC1CC2CC12 | true | CCCCC1CC2CC12 | C1CC2CC12 | 125.171 | 34.4397 | 1.26607 | 2 | 1 |
69,490 | 3.03608 | 1.47469 | 1.22848 | 1.6346 | 81.62 | -0.2517 | 0.0924 | 0.3441 | 1,114.8437 | 0.182343 | -387.088284 | -387.079806 | -387.078862 | -387.120659 | 33.836 | CC12CC3CC3(C)C1O2 | CC12CC3CC3(C)C1O2 | true | CC12CC3CC3(C)C1C2 | C1C2CC2C2OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
30,243 | 4.19978 | 1.17826 | 0.98073 | 3.1034 | 76.03 | -0.1914 | 0.0356 | 0.227 | 1,197.6047 | 0.137466 | -418.015795 | -418.007774 | -418.00683 | -418.04896 | 30.111 | CC1CN2C=C(O)N=C12 | CC1Cn2cc(O)nc21 | false | CC1CC2CC(C)C2C1 | c1cn2c(n1)CC2 | 124.143 | 32.3068 | 0.7058 | 3 | 1 |
56,805 | 3.10569 | 1.18902 | 0.94888 | 5.4559 | 70.33 | -0.2445 | -0.0041 | 0.2404 | 1,217.9464 | 0.125573 | -434.082839 | -434.07435 | -434.073406 | -434.116772 | 30.487 | OC(C#N)C1=NCCN1 | N#CC(O)C1=NCCN1 | false | CCC(C)C1CCCC1 | C1=NCCN1 | 125.131 | 31.9245 | -1.12742 | 4 | 2 |
5,918 | 3.61841 | 1.23043 | 1.18883 | 2.2335 | 74.51 | -0.2511 | -0.032 | 0.2191 | 1,093.3778 | 0.149508 | -347.783737 | -347.774092 | -347.773148 | -347.818751 | 34.487 | CC(C)(CC=O)C#C | C#CC(C)(C)CC=O | false | CCCC(C)(C)CC | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
58,391 | 2.0739 | 1.19086 | 0.79429 | 3.8817 | 79.37 | -0.2771 | -0.0009 | 0.2763 | 1,437.0282 | 0.154949 | -423.018346 | -423.00781 | -423.006866 | -423.054705 | 37.084 | CC(C)C(OC=O)C#C | C#CC(OC=O)C(C)C | false | CCCC(CC)C(C)C | 126.155 | 34.608 | 0.8172 | 2 | 0 | |
81,342 | 2.66567 | 1.36751 | 1.11993 | 1.904 | 85.19 | -0.2141 | 0.0189 | 0.233 | 1,217.5289 | 0.181286 | -387.062293 | -387.053162 | -387.052218 | -387.095623 | 34.828 | CC1C2OC1C(C)=C2C | CC1=C(C)C2OC1C2C | false | CC1C(C)C2CC1C2C | C1=CC2CC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
14,168 | 3.27104 | 2.21075 | 1.82754 | 1.6332 | 66.21 | -0.2483 | 0.0818 | 0.3302 | 804.4369 | 0.154615 | -384.922172 | -384.915132 | -384.914188 | -384.952815 | 28.685 | CC1(O)C2CCC1O2 | CC1(O)C2CCC1O2 | true | CC1(C)C2CCC1C2 | C1CC2CC1O2 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
14,919 | 4.22655 | 1.39069 | 1.12077 | 4.3141 | 75.36 | -0.305 | 0.0425 | 0.3476 | 1,069.8179 | 0.168602 | -327.974502 | -327.967047 | -327.966103 | -328.006124 | 28.861 | N#CC1CCCCC1 | N#CC1CCCCC1 | true | CCC1CCCCC1 | C1CCCCC1 | 109.172 | 32.188 | 2.09028 | 1 | 0 |
3,663 | 3.68833 | 3.50383 | 1.81962 | 5.0224 | 53.57 | -0.2228 | -0.0137 | 0.2091 | 652.8895 | 0.089469 | -356.682218 | -356.67537 | -356.674426 | -356.713365 | 24.094 | CC1=C(N)ON=N1 | Cc1nnoc1N | false | CC1CCCC1C | c1conn1 | 99.093 | 23.4474 | -0.03978 | 4 | 1 |
97,987 | 5.53148 | 0.43237 | 0.41487 | 1.5151 | 88.39 | -0.2438 | 0.0333 | 0.2771 | 2,549.2258 | 0.155709 | -385.821123 | -385.810081 | -385.809137 | -385.859941 | 37.64 | OCC#CCCCC#C | C#CCCCC#CCO | false | CCCCCCCCC | 122.167 | 37.5458 | 0.7856 | 1 | 1 | |
85,256 | 2.59007 | 1.52717 | 1.16848 | 4.3256 | 75.43 | -0.2618 | 0.0159 | 0.2778 | 1,114.8639 | 0.159959 | -423.074175 | -423.065892 | -423.064948 | -423.107285 | 31.69 | CC1CC2(CC2)C(=O)O1 | CC1CC2(CC2)C(=O)O1 | true | CC1CC(C)C2(CC2)C1 | O=C1OCCC12CC2 | 126.155 | 31.838 | 1.102 | 2 | 0 |
49,941 | 5.97373 | 0.72675 | 0.68094 | 1.2886 | 75.54 | -0.2539 | 0.01 | 0.2638 | 1,570.7136 | 0.136091 | -418.030507 | -418.021497 | -418.020552 | -418.066279 | 30.748 | O=CN1CC(CC#N)C1 | N#CCC1CN(C=O)C1 | false | CCCC1CC(CC)C1 | C1CNC1 | 124.143 | 31.357 | -0.01172 | 2 | 0 |
58,506 | 2.47102 | 1.31481 | 1.21228 | 1.5335 | 88.44 | -0.2241 | 0.0837 | 0.3079 | 1,221.5317 | 0.216856 | -368.376639 | -368.366993 | -368.366049 | -368.41035 | 38.093 | CC(C)C1(C)CC2NC12 | CC(C)C1(C)CC2NC21 | false | CC(C)C1(C)CC2CC21 | C1CC2NC12 | 125.215 | 38.2737 | 1.3928 | 1 | 1 |
125,922 | 3.76546 | 1.35877 | 1.14608 | 2.1433 | 78.1 | -0.1888 | 0.0315 | 0.2203 | 1,092.7145 | 0.151466 | -398.150694 | -398.143113 | -398.142169 | -398.182579 | 29.91 | CC1CC2=CNN=C2N1 | CC1Cc2c[nH]nc2N1 | false | CC1CC2CCCC2C1 | c1[nH]nc2c1CCN2 | 123.159 | 35.3764 | 0.7662 | 2 | 2 |
61,615 | 3.26312 | 0.81912 | 0.71276 | 4.9302 | 83.41 | -0.2565 | 0.0273 | 0.2837 | 1,615.7839 | 0.182392 | -383.266208 | -383.256095 | -383.255151 | -383.301726 | 36.93 | CC1CC1CC(N)C#N | CC1CC1CC(N)C#N | true | CCC(C)CC1CC1C | C1CC1 | 124.187 | 35.4764 | 0.88338 | 2 | 1 |
35,133 | 4.52675 | 0.81631 | 0.80455 | 3.3963 | 81.15 | -0.2515 | 0.0181 | 0.2696 | 1,477.5112 | 0.160558 | -382.047948 | -382.039397 | -382.038452 | -382.081897 | 31.898 | N#CC1CC(N1)C1CC1 | N#CC1CC(C2CC2)N1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CC2)N1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
60,563 | 3.31531 | 0.9902 | 0.87707 | 1.5438 | 87.08 | -0.2181 | 0.0808 | 0.2989 | 1,435.7336 | 0.204497 | -384.397885 | -384.387913 | -384.386969 | -384.433522 | 37.101 | CC(C1CN1C)N1CC1 | CC(C1CN1C)N1CC1 | true | CC1CC1C(C)C1CC1 | C1NC1CN1CC1 | 126.203 | 37.453 | 0.0045 | 2 | 0 |
41,058 | 3.31268 | 2.16964 | 1.9277 | 1.5427 | 70.05 | -0.2314 | 0.041 | 0.2723 | 775.5241 | 0.126397 | -400.594863 | -400.589171 | -400.588227 | -400.624491 | 24.575 | C1OC23C4C5N4C2CC135 | C1OC23C4CC12C1C3N14 | false | C1CC23C4CC12C1C4C13 | C1OC23C4CC12C1C3N14 | 121.139 | 28.936 | -0.4059 | 2 | 0 |
81,116 | 2.61462 | 1.76348 | 1.28758 | 3.7472 | 71.27 | -0.2517 | -0.0225 | 0.2292 | 969.2372 | 0.113401 | -416.761676 | -416.75436 | -416.753415 | -416.793198 | 29.038 | NC1C2OC1(C=C2)C#N | N#CC12C=CC(O1)C2N | false | CCC12CCC(C1)C2C | C1=CC2CC1O2 | 122.127 | 30.3324 | -0.45532 | 3 | 1 |
131,694 | 3.10309 | 0.71648 | 0.60508 | 4.5123 | 62.67 | -0.2589 | -0.0559 | 0.2031 | 1,703.4918 | 0.082106 | -489.928817 | -489.917062 | -489.916117 | -489.972703 | 33.961 | OCC1=CON=NC1=O | O=c1nnocc1CO | false | CCC1CCCCC1C | O=c1cconn1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
53,745 | 4.88457 | 0.66031 | 0.61361 | 2.6935 | 77.12 | -0.2566 | -0.0227 | 0.2339 | 1,770.1926 | 0.123118 | -437.861985 | -437.852345 | -437.851401 | -437.899361 | 32.129 | NC(=O)C#CC1CCO1 | NC(=O)C#CC1CCO1 | true | CC(C)CCC1CCC1 | C1COC1 | 125.127 | 31.3274 | -0.736 | 2 | 1 |
116,587 | 4.03439 | 0.87074 | 0.72909 | 1.1264 | 81.56 | -0.2475 | -0.0058 | 0.2417 | 1,555.8831 | 0.159736 | -419.274729 | -419.265535 | -419.264591 | -419.310556 | 32.873 | CCN=C1CCC(=O)N1 | CCN=C1CCC(=O)N1 | true | CCCC1CCC(C)C1 | N=C1CCC(=O)N1 | 126.159 | 35.3527 | 0.3148 | 2 | 1 |
39,626 | 3.90123 | 1.15243 | 1.07693 | 1.6709 | 83 | -0.2314 | 0.087 | 0.3184 | 1,216.2913 | 0.1834 | -387.015019 | -387.007118 | -387.006173 | -387.047864 | 31.313 | C1CC(C1)C12CC(C1)O2 | C1CC(C23CC(C2)O3)C1 | false | C1CC(C23CC(C2)C3)C1 | C1CC(C23CC(C2)O3)C1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
101,280 | 2.26024 | 1.19192 | 0.90327 | 0.7098 | 77.53 | -0.2633 | 0.014 | 0.2774 | 1,338.2614 | 0.155723 | -422.964877 | -422.954838 | -422.953894 | -423.00054 | 36.538 | CCC(O)C1OC1C#C | C#CC1OC1C(O)CC | false | CCC(C)C1CC1CC | C1CO1 | 126.155 | 33.7918 | 0.1579 | 2 | 1 |
37,710 | 3.49736 | 1.91643 | 1.47497 | 0.2514 | 84.1 | -0.2236 | 0.0163 | 0.2399 | 919.0772 | 0.162303 | -348.687675 | -348.681489 | -348.680545 | -348.717698 | 27.236 | C1C2C3C4CC=CC13C24 | C1=CC23CC4C2C(C1)C43 | false | C1CC2C3C4CC3(C1)C24 | C1=CC23CC4C2C(C1)C43 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
11,428 | 4.59577 | 1.35071 | 1.20771 | 4.6836 | 65.33 | -0.238 | 0.0385 | 0.2765 | 1,027.0657 | 0.142882 | -401.035107 | -401.027177 | -401.026232 | -401.067836 | 28.713 | COC1CNC(=O)C1 | COC1CNC(=O)C1 | true | CCC1CCC(C)C1 | O=C1CCCN1 | 115.132 | 28.4237 | -0.4787 | 2 | 1 |
28,252 | 4.84418 | 1.16748 | 0.95199 | 2.644 | 72.13 | -0.1806 | 0.0566 | 0.2372 | 1,166.3315 | 0.126054 | -437.903569 | -437.895677 | -437.894733 | -437.936116 | 29.308 | OC1=CC2=C(COC2)N1 | Oc1cc2c([nH]1)COC2 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)COC2 | 125.127 | 30.9505 | 0.7505 | 2 | 2 |
107,993 | 2.70967 | 1.50936 | 1.29043 | 1.3957 | 82.3 | -0.2626 | 0.0736 | 0.3362 | 1,085.1534 | 0.184528 | -387.054133 | -387.046211 | -387.045267 | -387.086608 | 31.522 | OCC12CC3C1CCC23 | OCC12CC3C1CCC32 | false | CCC12CC3C1CCC32 | C1CC2C3CC2C13 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
109,345 | 2.81836 | 1.26573 | 0.94512 | 1.3489 | 84.7 | -0.2189 | 0.0312 | 0.25 | 1,282.2187 | 0.18395 | -387.087724 | -387.079009 | -387.078065 | -387.121224 | 33.491 | OCC1=CCCC2CC12 | OCC1=CCCC2CC12 | true | CCC1CCCC2CC12 | C1=CC2CC2CC1 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
62,460 | 3.88061 | 1.18659 | 1.16967 | 2.1273 | 75.27 | -0.2304 | 0.0327 | 0.2631 | 1,108.2363 | 0.135089 | -421.770076 | -421.761897 | -421.760953 | -421.802588 | 31.719 | OC1(C#C)C2CCOC12 | C#CC1(O)C2CCOC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2O1 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
22,754 | 3.0175 | 1.0117 | 0.80236 | 0.3193 | 83.67 | -0.2464 | 0.0041 | 0.2505 | 1,407.3455 | 0.144716 | -401.867289 | -401.857726 | -401.856782 | -401.901844 | 35.351 | CC1C(CC1=NO)C#C | C#CC1CC(=NO)C1C | false | CCC1CC(CC)C1C | N=C1CCC1 | 123.155 | 35.3255 | 1.1058 | 2 | 1 |
44,841 | 2.61753 | 1.89403 | 1.4512 | 3.5331 | 56.98 | -0.2628 | -0.0624 | 0.2004 | 877.6948 | 0.09024 | -493.747478 | -493.741113 | -493.740169 | -493.778486 | 24.61 | O=C1CC2OC1C(=O)O2 | O=C1CC2OC(=O)C1O2 | false | CC1CC2CC(C)C1C2 | O=C1CC2OC(=O)C1O2 | 128.083 | 24.377 | -0.7727 | 4 | 0 |
10,311 | 2.45499 | 1.76642 | 1.09148 | 0.6394 | 70.56 | -0.2623 | 0.0387 | 0.301 | 1,098.9195 | 0.149473 | -384.88907 | -384.87909 | -384.878146 | -384.923753 | 35.185 | COC(C#C)C(C)O | C#CC(OC)C(C)O | false | CCC(CC)C(C)C | 114.144 | 31.3108 | 0.0154 | 2 | 1 | |
81,362 | 2.46204 | 1.60421 | 1.27836 | 1.6976 | 82.69 | -0.2391 | 0.0081 | 0.2472 | 1,090.5109 | 0.18431 | -387.086143 | -387.078034 | -387.07709 | -387.118157 | 33.018 | CC1C2CC1C(O)C=C2 | CC1C2C=CC(O)C1C2 | false | CC1CCC2CC1C2C | C1=CC2CC(C1)C2 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
19,461 | 5.10089 | 1.59774 | 1.55789 | 4.6812 | 68.51 | -0.2525 | 0.0158 | 0.2682 | 854.5103 | 0.133904 | -342.759765 | -342.753506 | -342.752562 | -342.790037 | 24.785 | N#CC1C2CN1CC2 | N#CC1C2CCN1C2 | false | CCC1C2CCC1C2 | C1CN2CC1C2 | 108.144 | 29.081 | 0.21408 | 2 | 0 |
17,291 | 3.07965 | 2.5699 | 1.92153 | 0.6116 | 66.88 | -0.2307 | 0.0513 | 0.282 | 766.3195 | 0.142712 | -363.783327 | -363.776673 | -363.775729 | -363.813634 | 26.758 | CC12COC1C1CN21 | CC12COC1C1CN12 | false | CC12CCC1C1CC12 | C1OC2C1N1CC21 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
77,124 | 2.66025 | 1.29949 | 1.01546 | 1.6522 | 74.05 | -0.2258 | -0.0319 | 0.1939 | 1,192.5042 | 0.146396 | -439.048563 | -439.039833 | -439.038889 | -439.082515 | 32.547 | OC1C(NC11CC1)C=O | O=CC1NC2(CC2)C1O | false | CCC1CC2(CC2)C1C | C1CC2(CC2)N1 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
50,123 | 6.14094 | 0.89789 | 0.84792 | 1.4522 | 69.05 | -0.2641 | -0.051 | 0.2131 | 1,278.2927 | 0.099378 | -436.657691 | -436.64976 | -436.648816 | -436.69086 | 28.361 | O=CC1CC2(OC12)C#N | N#CC12CC(C=O)C1O2 | false | CCC1CC2(CC)CC12 | C1CC2OC12 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
1,882 | 4.88189 | 2.32789 | 1.93628 | 4.1525 | 54.78 | -0.255 | 0.0311 | 0.286 | 681.0938 | 0.114594 | -361.72914 | -361.722725 | -361.721781 | -361.759506 | 23.756 | OC1COC(=N)C1 | N=C1CC(O)CO1 | false | CC1CCC(C)C1 | N=C1CCCO1 | 101.105 | 24.3025 | -0.25513 | 3 | 2 |
90,521 | 4.43475 | 0.98943 | 0.91084 | 4.4537 | 83.49 | -0.2852 | 0.0308 | 0.316 | 1,323.8199 | 0.171941 | -366.007673 | -365.999191 | -365.998247 | -366.041343 | 32.302 | CC1CC2C(CC12)C#N | CC1CC2C(C#N)CC12 | false | CCC1CC2C(C)CC12 | C1CC2CCC12 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
68,865 | 2.52738 | 1.81072 | 1.45398 | 2.4532 | 70.5 | -0.2318 | 0.0545 | 0.2863 | 956.866 | 0.147742 | -439.037589 | -439.029721 | -439.028777 | -439.069312 | 31.805 | OC12CC1(O)C1CN1C2 | OC12CN3CC3C1(O)C2 | false | CC12CC3CC3C1(C)C2 | C1C2CN3CC3C12 | 127.143 | 29.8776 | -1.4499 | 3 | 2 |
82,691 | 2.87956 | 1.62165 | 1.25625 | 3.2903 | 76.35 | -0.2372 | 0.0326 | 0.2699 | 1,004.7747 | 0.123586 | -400.63968 | -400.631996 | -400.631051 | -400.671553 | 30.202 | OC1C2CN3C2C13C#C | C#CC12C(O)C3CN1C32 | false | CCC12C(C)C3CC1C32 | C1C2CN3C1C23 | 121.139 | 31.5548 | -0.9531 | 2 | 1 |
79,537 | 3.96466 | 1.14074 | 1.00472 | 1.8125 | 84.17 | -0.2188 | 0.017 | 0.2359 | 1,223.5148 | 0.146015 | -364.690182 | -364.681913 | -364.680968 | -364.722557 | 32.729 | CC1C2C1C1(CN21)C#C | C#CC12CN1C1C(C)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1N1CC21 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
35,707 | 2.42102 | 1.51184 | 1.09615 | 1.9288 | 76.95 | -0.2405 | 0.0366 | 0.2771 | 1,133.2368 | 0.147271 | -401.860005 | -401.851342 | -401.850398 | -401.894306 | 31.795 | C#CC1COC1C1CN1 | C#CC1COC1C1CN1 | true | CCC1CCC1C1CC1 | C1CC(C2CN2)O1 | 123.155 | 33.8537 | -0.3936 | 2 | 1 |
98,148 | 1.9992 | 1.31973 | 0.9659 | 3.3432 | 78.01 | -0.2473 | 0.0158 | 0.2631 | 1,271.9084 | 0.120619 | -400.703037 | -400.692801 | -400.691856 | -400.739332 | 35.698 | CNC(=O)C(C#C)C#C | C#CC(C#C)C(=O)NC | false | CCC(C)C(CC)CC | 121.139 | 35.2227 | -0.385 | 1 | 1 | |
15,709 | 2.69034 | 1.79385 | 1.25728 | 2.0885 | 70.29 | -0.2393 | 0.0759 | 0.3152 | 1,024.5822 | 0.177652 | -386.139304 | -386.13063 | -386.129686 | -386.172746 | 31.651 | CC1COCC1CO | CC1COCC1CO | true | CCC1CCCC1C | C1CCOC1 | 116.16 | 30.5588 | 0.2612 | 2 | 1 |
84,383 | 2.14087 | 1.82566 | 1.18452 | 2.4773 | 72.78 | -0.2384 | -0.0059 | 0.2325 | 1,060.6314 | 0.148357 | -439.054999 | -439.046734 | -439.04579 | -439.087843 | 32.29 | OC1C=CC(O)C11CN1 | OC1C=CC(O)C12CN2 | false | CC1CCC(C)C12CC2 | C1=CCC2(C1)CN2 | 127.143 | 31.8873 | -1.38 | 3 | 3 |
62,489 | 2.12673 | 1.76385 | 1.29264 | 3.6236 | 68.39 | -0.2426 | -0.0546 | 0.1879 | 1,030.4545 | 0.133504 | -459.009484 | -459.000497 | -458.999553 | -459.04342 | 33.04 | CC1(O)C(=O)CCC1=O | CC1(O)C(=O)CCC1=O | true | CC1CCC(C)C1(C)C | O=C1CCC(=O)C1 | 128.127 | 29.8718 | -0.3306 | 3 | 1 |
97,458 | 5.22718 | 0.51999 | 0.49418 | 21.9326 | 132.47 | -0.133 | -0.0911 | 0.042 | 2,138.3967 | 0.157507 | -456.305265 | -456.29485 | -456.293906 | -456.342873 | 36.19 | NC=[NH+]CCCC([O-])=O | NC=[NH+]CCCC(=O)[O-] | false | CCCCCCC(C)C | 130.147 | 30.3221 | -3.4159 | 2 | 2 | |
37,001 | 3.35693 | 2.44808 | 2.15785 | 2.1827 | 74.99 | -0.212 | -0.0374 | 0.1746 | 722.358 | 0.127675 | -363.50375 | -363.498564 | -363.497619 | -363.532784 | 23.654 | C1=C2C3C4C5C1C5C2N34 | C1=C2C3C4C1C4C1C2N31 | false | C1C2C3C2C2C4C1C3C42 | C1=C2C3C4C1C4C1C2N31 | 117.151 | 31.756 | 0.2372 | 1 | 0 |
85,797 | 2.54213 | 1.21036 | 1.18174 | 3.5112 | 80.89 | -0.2412 | 0.0237 | 0.2649 | 1,192.5397 | 0.14524 | -401.940826 | -401.931028 | -401.930084 | -401.975417 | 35.054 | CN1CC(C)(C#C)C1=O | C#CC1(C)CN(C)C1=O | false | CCC1(C)CC(C)C1C | O=C1CCN1 | 123.155 | 34.577 | 0.0979 | 1 | 0 |
11,237 | 4.59152 | 1.45595 | 1.23498 | 0.9587 | 68.42 | -0.2495 | 0.0179 | 0.2674 | 984.8598 | 0.118053 | -362.650759 | -362.642927 | -362.641983 | -362.683498 | 28.147 | CC1=NCC(O1)C#C | C#CC1CN=C(C)O1 | false | CCC1CCC(C)C1 | C1=NCCO1 | 109.128 | 31.682 | 0.4368 | 2 | 0 |
23,459 | 3.31763 | 1.34024 | 1.0324 | 1.9854 | 77.28 | -0.2303 | -0.0379 | 0.1923 | 1,123.2477 | 0.125195 | -437.843359 | -437.835907 | -437.834963 | -437.875297 | 29.018 | ON=C1C=CCC2OC12 | ON=C1C=CCC2OC12 | true | CCC1CCCC2CC12 | N=C1C=CCC2OC12 | 125.127 | 31.6395 | 0.5439 | 3 | 1 |
43,436 | 3.41074 | 1.30623 | 0.94451 | 1.3969 | 68.71 | -0.3109 | -0.132 | 0.1789 | 1,099.9842 | 0.066755 | -451.608106 | -451.601088 | -451.600143 | -451.639966 | 25.332 | N=C1OC(=O)C=C1C#N | N#CC1=CC(=O)OC1=N | false | CCC1CC(C)CC1C | N=C1C=CC(=O)O1 | 122.083 | 27.5147 | -0.02955 | 4 | 1 |
13,218 | 3.36594 | 1.41664 | 1.19486 | 3.0106 | 71.17 | -0.2356 | 0.0723 | 0.3079 | 1,094.5941 | 0.175731 | -386.107432 | -386.098317 | -386.097372 | -386.141781 | 32.069 | COC(C)C1COC1 | COC(C)C1COC1 | true | CCC(C)C1CCC1 | C1COC1 | 116.16 | 30.78 | 0.6677 | 2 | 0 |
116,739 | 5.67251 | 0.619 | 0.56197 | 1.9039 | 84.5 | -0.2396 | -0.0837 | 0.1559 | 1,916.4956 | 0.146135 | -435.28235 | -435.272482 | -435.271538 | -435.318093 | 34.488 | CCN=CNC(=N)C=O | CCN=CNC(=N)C=O | true | CCCCCC(C)CC | 127.147 | 35.9594 | -0.19963 | 3 | 2 | |
128,813 | 4.80526 | 0.82016 | 0.72111 | 2.3758 | 76.82 | -0.2055 | 0.0364 | 0.2418 | 1,564.4555 | 0.148428 | -435.269562 | -435.260207 | -435.259263 | -435.304578 | 33.264 | COCC1=NNC(N)=C1 | COCc1cc(N)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 127.147 | 33.7131 | 0.1383 | 3 | 2 |
24,417 | 3.4907 | 1.51102 | 1.09379 | 1.9277 | 78.36 | -0.1959 | 0.0444 | 0.2403 | 1,080.0443 | 0.151585 | -401.98944 | -401.982263 | -401.981319 | -402.020902 | 28.737 | C1CC2=C(CO1)NC=C2 | c1cc2c([nH]1)COCC2 | false | C1CCC2CCCC2C1 | c1cc2c([nH]1)COCC2 | 123.155 | 34.1527 | 1.0874 | 1 | 1 |
70,655 | 2.4785 | 1.59459 | 1.18805 | 3.4346 | 72.18 | -0.2486 | 0.0214 | 0.2699 | 1,055.8534 | 0.137311 | -418.000611 | -417.992653 | -417.991709 | -418.032929 | 30.875 | OC12CC1CNC2C#N | N#CC1NCC2CC21O | false | CCC1CCC2CC12C | C1NCC2CC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
77,045 | 3.03125 | 1.00991 | 0.84523 | 3.4531 | 76.59 | -0.2528 | -0.0327 | 0.2202 | 1,356.9974 | 0.146172 | -401.977259 | -401.968037 | -401.967093 | -402.012044 | 33.089 | CC1C(CC#N)CC1=O | CC1C(=O)CC1CC#N | false | CCCC1CC(C)C1C | O=C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
43,215 | 2.77469 | 1.78962 | 1.5838 | 3.1324 | 77.86 | -0.2308 | -0.0086 | 0.2222 | 933.6023 | 0.162671 | -385.893789 | -385.887129 | -385.886185 | -385.924568 | 27.989 | O=C1C2CCC3CC2C13 | O=C1C2CCC3CC2C13 | true | CC1C2CCC3CC2C31 | O=C1C2CCC3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
113,426 | 2.88335 | 1.08331 | 0.91029 | 3.95 | 76.89 | -0.2376 | -0.0161 | 0.2215 | 1,313.3632 | 0.157216 | -423.012327 | -423.003283 | -423.002339 | -423.046805 | 33.786 | OCC1CC11CC(=O)C1 | O=C1CC2(C1)CC2CO | false | CCC1CC12CC(C)C2 | O=C1CC2(CC2)C1 | 126.155 | 31.8668 | 0.3479 | 2 | 1 |
73,321 | 3.09408 | 1.95005 | 1.43387 | 1.4126 | 79.28 | -0.2357 | 0.0831 | 0.3188 | 944.2697 | 0.160431 | -385.803782 | -385.796916 | -385.795972 | -385.834474 | 28.981 | CC12OCC34CC(C13)C24 | CC12OCC34CC(C31)C42 | false | CC12CCC34CC(C13)C24 | C1OC2C3C4CC13C42 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
41,527 | 2.7056 | 1.46504 | 1.04503 | 0.2401 | 92.25 | -0.2247 | 0.0288 | 0.2535 | 1,225.1892 | 0.208932 | -351.164115 | -351.155991 | -351.155047 | -351.19647 | 33.005 | C1CC2=CCCCCC12 | C1=C2CCC2CCCC1 | false | C1CCC2CCC2CC1 | C1=C2CCC2CCCC1 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
132,379 | 2.00129 | 1.75302 | 0.93505 | 2.6688 | 69.18 | -0.2124 | 0.0013 | 0.2137 | 1,135.0155 | 0.102216 | -478.051539 | -478.044193 | -478.043249 | -478.083129 | 29.114 | NC1=CC(F)=CC(O)=N1 | Nc1cc(F)cc(O)n1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
58,104 | 1.95291 | 1.35984 | 1.20325 | 1.9816 | 77.14 | -0.242 | 0.0584 | 0.3004 | 1,233.3469 | 0.202068 | -462.566022 | -462.554781 | -462.553837 | -462.601278 | 42.745 | CC(O)C(C)(O)C(C)O | CC(O)C(C)(O)C(C)O | true | CC(C)C(C)(C)C(C)C | 134.175 | 33.9854 | -0.501 | 3 | 3 | |
123,925 | 3.51201 | 1.59043 | 1.13637 | 4.8691 | 70.09 | -0.2233 | 0.0079 | 0.2312 | 1,023.651 | 0.127664 | -437.892008 | -437.885358 | -437.884414 | -437.923097 | 26.192 | C1COC2=C(C1)C=NO2 | c1noc2c1CCCO2 | false | C1CCC2CCCC2C1 | c1noc2c1CCCO2 | 125.127 | 30.319 | 0.9996 | 3 | 0 |
20,545 | 4.39996 | 1.56833 | 1.26087 | 2.3849 | 69.13 | -0.2561 | 0.0133 | 0.2693 | 982.3789 | 0.143952 | -360.081757 | -360.073974 | -360.073029 | -360.114416 | 28.439 | CC(C)C1=NNC=N1 | CC(C)c1nc[nH]n1 | false | CC(C)C1CCCC1 | c1nc[nH]n1 | 111.148 | 30.4717 | 0.9281 | 2 | 1 |
9,861 | 5.57538 | 0.93774 | 0.86155 | 5.7128 | 82.06 | -0.2636 | -0.0362 | 0.2274 | 1,304.5891 | 0.118245 | -325.510396 | -325.502255 | -325.50131 | -325.5432 | 29.341 | CC1(CC1)C#CC#N | CC1(C#CC#N)CC1 | false | CCCCC1(C)CC1 | C1CC1 | 105.14 | 30.73 | 1.31348 | 1 | 0 |
98,098 | 3.76923 | 1.05392 | 0.84808 | 0.936 | 73.28 | -0.2384 | -0.0406 | 0.1978 | 1,348.1442 | 0.135359 | -455.172207 | -455.162759 | -455.161815 | -455.207452 | 32.453 | CNC(=O)C(=O)N1CC1 | CNC(=O)C(=O)N1CC1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 128.131 | 30.6467 | -1.4254 | 2 | 1 |
122,141 | 2.06109 | 0.85735 | 0.66916 | 2.1357 | 86.36 | -0.2478 | 0.0753 | 0.3231 | 1,826.1721 | 0.226467 | -426.628079 | -426.616357 | -426.615413 | -426.666379 | 41.348 | CCCOC(CC)CO | CCCOC(CC)CO | true | CCCCC(CC)CC | 132.203 | 37.4078 | 1.1839 | 2 | 1 | |
24,380 | 3.52746 | 1.58431 | 1.10798 | 0.6732 | 79.12 | -0.2079 | 0.0228 | 0.2307 | 1,054.2294 | 0.139174 | -384.740801 | -384.734007 | -384.733062 | -384.771967 | 27.315 | C1C=CCC2=C1OC=C2 | C1=CCc2occc2C1 | false | C1CCC2CCCC2C1 | C1=CCc2occc2C1 | 120.151 | 35.256 | 1.9344 | 1 | 0 |
96,704 | 3.12906 | 1.01526 | 0.85775 | 3.1422 | 66.7 | -0.248 | -0.083 | 0.1649 | 1,333.3912 | 0.108869 | -491.120073 | -491.109992 | -491.109047 | -491.156841 | 33.519 | CN=C(OC(N)=O)C=O | CN=C(C=O)OC(N)=O | false | CCC(CC)CC(C)C | 130.103 | 30.0914 | -0.6911 | 4 | 1 | |
104,765 | 2.49292 | 1.03238 | 0.85714 | 3.4233 | 84.2 | -0.2445 | -0.0275 | 0.2169 | 1,451.9932 | 0.192204 | -404.340167 | -404.329824 | -404.32888 | -404.375822 | 37.692 | CCC1(CC)NC1C=O | CCC1(CC)NC1C=O | true | CCC1CC1(CC)CC | C1CN1 | 127.187 | 36.3007 | 0.7159 | 2 | 1 |
27,607 | 3.54768 | 1.228 | 0.91223 | 5.2174 | 74.9 | -0.275 | -0.0625 | 0.2125 | 1,162.085 | 0.091621 | -415.682246 | -415.675214 | -415.67427 | -415.713845 | 26.6 | OC1=CC(=NC=C1)C#N | N#Cc1cc(O)ccn1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 120.111 | 30.6168 | 0.65888 | 3 | 1 |
33,431 | 2.1683 | 1.9541 | 1.16816 | 0.7652 | 85.52 | -0.2508 | 0.0244 | 0.2752 | 1,058.6579 | 0.134524 | -347.427673 | -347.419641 | -347.418697 | -347.459786 | 32.198 | C#CC1(C#C)C2CC1C2 | C#CC1(C#C)C2CC1C2 | true | CCC1(CC)C2CC1C2 | C1C2CC1C2 | 116.163 | 36.313 | 1.279 | 0 | 0 |
48,955 | 3.17335 | 1.62864 | 1.39688 | 3.5495 | 72.17 | -0.2439 | -0.0326 | 0.2112 | 953.0287 | 0.137122 | -421.789995 | -421.78318 | -421.782236 | -421.821378 | 27.166 | O=CC12CC3CC1OC23 | O=CC12CC3CC1OC32 | false | CCC12CC3CC1CC32 | C1C2CC3C1OC23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
130,624 | 4.76148 | 1.28567 | 1.02519 | 1.585 | 64.88 | -0.2668 | -0.0592 | 0.2077 | 1,045.8966 | 0.089086 | -452.744183 | -452.737275 | -452.736331 | -452.775813 | 25.73 | O=C1CC2=C(C1)N=NO2 | O=C1Cc2nnoc2C1 | false | CC1CC2CCCC2C1 | O=C1Cc2nnoc2C1 | 124.099 | 26.713 | -0.2627 | 4 | 0 |
53,596 | 5.93119 | 0.59891 | 0.5678 | 2.913 | 80.18 | -0.2559 | -0.0443 | 0.2116 | 1,913.6469 | 0.13209 | -421.786056 | -421.77599 | -421.775046 | -421.824164 | 33.675 | CC#CCC1OC1C=O | CC#CCC1OC1C=O | true | CCCCC1CC1CC | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
41,126 | 2.95864 | 2.20287 | 1.71448 | 1.6793 | 76.13 | -0.2114 | -0.0113 | 0.2001 | 837.2808 | 0.136367 | -384.552071 | -384.545797 | -384.544853 | -384.58211 | 27.312 | C1CC23C=CC4C2OC134 | C1=CC23CCC24OC3C14 | false | C1CC23CCC24CC3C14 | C1=CC23CCC24OC3C14 | 120.151 | 31.901 | 1.1038 | 1 | 0 |
153 | 12.75002 | 3.20516 | 2.88061 | 1.3201 | 46.01 | -0.2601 | 0.079 | 0.339 | 468.6229 | 0.1143 | -232.324966 | -232.319256 | -232.318312 | -232.35363 | 20.059 | OCC1CC1 | OCC1CC1 | true | CCC1CC1 | C1CC1 | 72.107 | 19.8098 | 0.3887 | 1 | 1 |
132,044 | 2.34533 | 1.83211 | 1.03519 | 4.0591 | 74.81 | -0.2124 | -0.0412 | 0.1712 | 1,081.3521 | 0.112024 | -461.944961 | -461.937062 | -461.936118 | -461.97753 | 29.488 | CC1=C(F)C(=N)OC=C1 | Cc1ccoc(=N)c1F | false | CC1CCCC(C)C1C | N=c1cccco1 | 127.118 | 29.2577 | 1.20659 | 2 | 1 |
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