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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
46,544 | 3.82578 | 1.12257 | 1.0306 | 3.854 | 79.52 | -0.2358 | 0.0356 | 0.2714 | 1,223.1791 | 0.173124 | -403.195105 | -403.18709 | -403.186146 | -403.227795 | 31.608 | O=C1CCC2(CCC2)N1 | O=C1CCC2(CCC2)N1 | true | CC1CCC2(CCC2)C1 | O=C1CCC2(CCC2)N1 | 125.171 | 33.9587 | 0.8191 | 1 | 1 |
112,284 | 2.73708 | 1.10864 | 0.8602 | 4.5257 | 68.95 | -0.2565 | 0.0241 | 0.2807 | 1,322.6053 | 0.147304 | -476.229496 | -476.220119 | -476.219174 | -476.264172 | 33.724 | OCC1NC(=O)C1CO | O=C1NC(CO)C1CO | false | CCC1CC(C)C1CC | O=C1CCN1 | 131.131 | 29.5923 | -1.9144 | 3 | 3 |
22,811 | 2.27639 | 1.55499 | 0.95257 | 1.1495 | 80.89 | -0.2259 | -0.0278 | 0.1981 | 1,211.6549 | 0.147384 | -439.056743 | -439.048095 | -439.047151 | -439.089952 | 32.558 | CC1=CCOCC1=NO | CC1=CCOCC1=NO | true | CCC1CCCCC1C | N=C1C=CCOC1 | 127.143 | 33.7975 | 0.7931 | 3 | 1 |
33,303 | 6.29961 | 0.7212 | 0.68763 | 5.2501 | 85.41 | -0.2669 | -0.0563 | 0.2106 | 1,560.8868 | 0.100525 | -399.495291 | -399.487481 | -399.486537 | -399.528308 | 28.505 | N#CC#CC12CCC1O2 | N#CC#CC12CCC1O2 | true | CCCCC12CCC1C2 | C1CC2OC12 | 119.123 | 30.227 | 0.44478 | 2 | 0 |
73,257 | 2.508 | 1.67171 | 1.28487 | 1.9287 | 83.17 | -0.2376 | 0.0155 | 0.2532 | 1,080.0442 | 0.18411 | -387.094618 | -387.086507 | -387.085563 | -387.127031 | 32.341 | CC12OCC1CCC=C2 | CC12C=CCCC1CO2 | false | CC12CCCCC1CC2 | C1=CC2OCC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
55,277 | 2.46294 | 1.37348 | 1.11059 | 1.3045 | 71.67 | -0.2397 | -0.0205 | 0.2191 | 1,166.8581 | 0.155397 | -460.163784 | -460.15387 | -460.152926 | -460.19899 | 35.802 | CC(=O)C1OCC1(C)O | CC(=O)C1OCC1(C)O | true | CC(C)C1CCC1(C)C | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
29,613 | 2.99048 | 1.30171 | 0.9104 | 3.6053 | 75.01 | -0.1947 | 0.0198 | 0.2146 | 1,217.0527 | 0.126354 | -434.083748 | -434.07541 | -434.074465 | -434.116891 | 31.084 | NC1=COC=C1NC=N | N=CNc1cocc1N | false | CCCC1CCCC1C | c1ccoc1 | 125.131 | 35.5268 | 0.88077 | 3 | 3 |
57,911 | 3.06037 | 1.00261 | 0.91662 | 3.7504 | 84.7 | -0.2324 | 0.0313 | 0.2638 | 1,425.1698 | 0.193382 | -404.374784 | -404.364408 | -404.363464 | -404.412625 | 36.267 | CC(C)C(=O)N1CCC1 | CC(C)C(=O)N1CCC1 | true | CC(C)C(C)C1CCC1 | C1CNC1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
101,036 | 2.34122 | 1.18686 | 1.0194 | 1.6899 | 82.54 | -0.2443 | 0.0847 | 0.329 | 1,342.3303 | 0.202327 | -425.392166 | -425.381261 | -425.380317 | -425.428341 | 39.377 | COC(C)C1(CC1)OC | COC(C)C1(OC)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
22,117 | 3.75336 | 0.71624 | 0.65182 | 2.6261 | 75.97 | -0.2352 | 0.0204 | 0.2556 | 1,718.7129 | 0.16756 | -477.378229 | -477.367246 | -477.366302 | -477.415549 | 38.789 | CC(CC(O)CO)=NO | CC(CC(O)CO)=NO | true | CCC(C)CC(C)CC | 133.147 | 32.6051 | -0.4202 | 4 | 3 | |
67,373 | 2.26561 | 1.98408 | 1.93759 | 0.7523 | 71.35 | -0.2354 | -0.0006 | 0.2348 | 868.5381 | 0.137438 | -421.794575 | -421.787816 | -421.786871 | -421.82524 | 28.098 | OC12C3CC1C=CC2O3 | OC12C3C=CC1OC2C3 | false | CC12C3CCC1CC2C3 | C1=CC2OC3CC1C23 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
2,563 | 3.8377 | 2.64831 | 1.74746 | 3.7521 | 49.18 | -0.3402 | -0.0566 | 0.2836 | 659.7904 | 0.05428 | -338.214346 | -338.208157 | -338.207212 | -338.244541 | 21.125 | N#CC1(CO1)C#N | N#CC1(C#N)CO1 | false | CCC1(CC)CC1 | C1CO1 | 94.073 | 19.909 | -0.19744 | 3 | 0 |
88,415 | 2.18042 | 1.19113 | 0.9189 | 2.011 | 69.82 | -0.258 | -0.051 | 0.207 | 1,301.801 | 0.131432 | -458.954743 | -458.944953 | -458.944009 | -458.991774 | 33.118 | CC1OC1C(C=O)C=O | CC1OC1C(C=O)C=O | true | CCC(CC)C1CC1C | C1CO1 | 128.127 | 29.953 | -0.2123 | 3 | 0 |
2,815 | 4.19866 | 2.33606 | 1.63979 | 6.6794 | 52.54 | -0.3126 | -0.0258 | 0.2868 | 696.8575 | 0.067524 | -318.340705 | -318.33449 | -318.333546 | -318.371098 | 21.41 | N#CC1NC1C#N | N#CC1NC1C#N | true | CCC1CC1CC | C1CN1 | 93.089 | 21.9377 | -0.62604 | 3 | 1 |
111,256 | 3.14593 | 1.24909 | 0.99605 | 4.5383 | 72.75 | -0.2385 | -0.026 | 0.2125 | 1,206.9477 | 0.146472 | -439.052725 | -439.043699 | -439.042754 | -439.086588 | 33.157 | CC12NC1C(CO)C2=O | CC12NC1C(CO)C2=O | true | CCC1C(C)C2(C)CC12 | O=C1CC2NC12 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
69,379 | 3.59191 | 1.11983 | 1.01569 | 2.5675 | 75.59 | -0.2506 | 0.0831 | 0.3337 | 1,222.6655 | 0.158495 | -422.964389 | -422.956075 | -422.955131 | -422.997462 | 32.113 | OC12CC1C(C2)C1CO1 | OC12CC(C3CO3)C1C2 | false | CC12CC(C3CC3)C1C2 | C1OC1C1CC2CC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
108,610 | 2.9697 | 1.22859 | 0.88597 | 5.8902 | 82.82 | -0.2001 | 0.0059 | 0.206 | 1,306.1434 | 0.159431 | -419.264553 | -419.254796 | -419.253852 | -419.299375 | 34.776 | CNC1=C(C)C(=O)NC1 | CNC1=C(C)C(=O)NC1 | true | CCC1CCC(C)C1C | O=C1C=CCN1 | 126.159 | 34.7694 | -0.3904 | 2 | 2 |
82,724 | 2.67993 | 1.86436 | 1.36991 | 3.2834 | 74.78 | -0.2385 | -0.0252 | 0.2133 | 969.6635 | 0.149164 | -401.930749 | -401.923479 | -401.922535 | -401.962276 | 28.965 | CC1C2CN3C2C3C1=O | CC1C(=O)C2C3C1CN23 | false | CC1C(C)C2C3CC1C32 | O=C1CC2CN3C1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
79,357 | 2.69726 | 1.77221 | 1.57425 | 2.3704 | 76.65 | -0.22 | 0.0694 | 0.2894 | 952.9723 | 0.174835 | -403.143512 | -403.136322 | -403.135378 | -403.174793 | 29.634 | OC1C2C3CC1CCN23 | OC1C2CCN3C(C2)C13 | false | CC1C2CCC3C(C2)C13 | C1CN2C3CC1CC32 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
14,789 | 11.36488 | 0.48278 | 0.47256 | 1.3122 | 83.35 | -0.2612 | 0.0815 | 0.3427 | 2,365.6253 | 0.221952 | -351.414823 | -351.403926 | -351.402982 | -351.451614 | 37.867 | CCCCCCCO | CCCCCCCO | true | CCCCCCCC | 116.204 | 35.8448 | 1.9491 | 1 | 1 | |
71,011 | 3.56469 | 1.39187 | 1.25513 | 0.1106 | 90.26 | -0.2559 | 0.0889 | 0.3448 | 1,122.3415 | 0.208141 | -351.120699 | -351.113017 | -351.112073 | -351.152036 | 32.982 | CC12CC3(CCC3C1)C2 | CC12CC3CCC3(C1)C2 | false | CC12CC3CCC3(C1)C2 | C1CC23CC(CC12)C3 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
8,958 | 4.36316 | 1.06506 | 0.89774 | 0.0012 | 60.47 | -0.2583 | 0.0546 | 0.3129 | 1,246.9468 | 0.152196 | -459.195407 | -459.186015 | -459.18507 | -459.229536 | 34.069 | OCC(O)C(O)CO | OCC(O)C(O)CO | true | CCC(C)C(C)CC | 122.12 | 26.1852 | -2.3072 | 4 | 4 | |
6,595 | 6.1086 | 1.31296 | 1.31128 | 1.2893 | 72.77 | -0.2504 | 0.0456 | 0.2961 | 960.2791 | 0.129656 | -346.523813 | -346.51649 | -346.515545 | -346.554874 | 29.145 | OC12CC(C1)(C2)C#C | C#CC12CC(O)(C1)C2 | false | CCC12CC(C)(C1)C2 | C1C2CC1C2 | 108.14 | 30.0668 | 0.5346 | 1 | 1 |
128,849 | 5.85583 | 0.67653 | 0.65123 | 3.6438 | 71.03 | -0.2688 | -0.0449 | 0.2238 | 1,695.9638 | 0.135153 | -455.093648 | -455.084825 | -455.08388 | -455.129062 | 30.164 | COCCC1=NON=C1 | COCCc1cnon1 | false | CCCCC1CCCC1 | c1cnon1 | 128.131 | 29.878 | 0.2585 | 4 | 0 |
74,981 | 2.74662 | 1.37231 | 1.14295 | 1.0633 | 84.46 | -0.226 | 0.0307 | 0.2567 | 1,180.7342 | 0.182485 | -387.101384 | -387.092681 | -387.091737 | -387.134859 | 34.162 | CC1=CC2CCC2(O)C1 | CC1=CC2CCC2(O)C1 | true | CC1CC2CCC2(C)C1 | C1=CC2CCC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
54,538 | 3.11311 | 1.3625 | 1.11949 | 14.3027 | 72.65 | -0.1691 | -0.0175 | 0.1516 | 1,102.8309 | 0.150391 | -439.047551 | -439.03971 | -439.038765 | -439.080286 | 30.028 | [O-]C(=O)C12CC1[NH2+]CC2 | O=C([O-])C12CC[NH2+]C1C2 | false | CC(C)C12CCCC1C2 | C1CC2CC2[NH2+]1 | 127.143 | 27.2544 | -2.5379 | 2 | 1 |
50,742 | 2.49988 | 1.52669 | 1.00692 | 4.0694 | 66.31 | -0.2482 | -0.0352 | 0.213 | 1,126.682 | 0.124569 | -475.052284 | -475.044254 | -475.04331 | -475.085434 | 29.245 | O=CC1NCCOC1=O | O=CC1NCCOC1=O | true | CCC1CCCCC1C | O=C1CNCCO1 | 129.115 | 28.8137 | -1.2997 | 4 | 1 |
24,202 | 4.13322 | 1.58101 | 1.37806 | 0.9745 | 74.33 | -0.1979 | 0.0109 | 0.2088 | 929.7207 | 0.128599 | -400.70141 | -400.695369 | -400.694425 | -400.73183 | 25.03 | C1C2NC1C1=C2OC=C1 | c1cc2c(o1)C1CC2N1 | false | C1CC2C3CC(C3)C2C1 | c1cc2c(o1)C1CC2N1 | 121.139 | 31.9427 | 1.3687 | 2 | 1 |
38,439 | 4.11386 | 1.34803 | 1.2349 | 0.5473 | 68.41 | -0.2442 | 0.0139 | 0.2581 | 1,006.3866 | 0.125466 | -437.853673 | -437.846708 | -437.845764 | -437.885457 | 26.791 | C1C2OC2C11COC=N1 | C1=NC2(CO1)CC1OC12 | false | C1CCC2(C1)CC1CC12 | C1=NC2(CO1)CC1OC12 | 125.127 | 30.453 | -0.0452 | 3 | 0 |
40,551 | 3.78421 | 1.19596 | 1.0258 | 2.9768 | 78.79 | -0.2279 | 0.0046 | 0.2325 | 1,187.5399 | 0.14904 | -401.905018 | -401.897494 | -401.89655 | -401.937407 | 29.264 | C1NC1C1=CCC2OC12 | C1=C(C2CN2)C2OC2C1 | false | C1CC1C1CCC2CC21 | C1=C(C2CN2)C2OC2C1 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
126,704 | 2.00761 | 1.8727 | 1.05271 | 5.7788 | 69.86 | -0.246 | 0.0038 | 0.2498 | 1,135.4609 | 0.135481 | -455.184271 | -455.175427 | -455.174483 | -455.218671 | 31.522 | CCN1C(=O)ON=C1C | CCn1c(C)noc1=O | false | CCC1C(C)CCC1C | O=c1[nH]cno1 | 128.131 | 31.174 | 0.16462 | 4 | 0 |
2,840 | 3.36305 | 2.53276 | 1.64212 | 3.8026 | 57.86 | -0.2777 | 0.021 | 0.2987 | 748.022 | 0.113745 | -324.573883 | -324.566773 | -324.565829 | -324.605272 | 25.397 | OCC1CC1C#N | N#CC1CC1CO | false | CCC1CC1CC | C1CC1 | 97.117 | 24.2958 | 0.13838 | 2 | 1 |
114,114 | 4.35801 | 0.89273 | 0.83496 | 2.6501 | 79.91 | -0.2437 | 0.0799 | 0.3236 | 1,483.2098 | 0.18028 | -424.182539 | -424.172908 | -424.171964 | -424.217376 | 35.191 | CCC12CC(OC)C1O2 | CCC12CC(OC)C1O2 | true | CCC1CC2(CC)CC12 | C1CC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
77,254 | 2.62201 | 0.96372 | 0.87597 | 3.1195 | 84.07 | -0.2281 | -0.0199 | 0.2082 | 1,460.8639 | 0.189677 | -404.335127 | -404.324135 | -404.32319 | -404.371872 | 39.059 | CC1N(CC=O)C1(C)C | CC1N(CC=O)C1(C)C | true | CCCC1C(C)C1(C)C | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
11,081 | 2.51897 | 2.10136 | 2.00763 | 1.7137 | 74.24 | -0.2354 | 0.0775 | 0.3129 | 872.3359 | 0.175943 | -348.987352 | -348.979044 | -348.9781 | -349.019708 | 31.673 | CC12CCC1(C)OC2 | CC12CCC1(C)OC2 | true | CC12CCC1(C)CC2 | C1CC2OCC12 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
111,237 | 2.58163 | 1.30296 | 1.26795 | 1.7574 | 83.58 | -0.2338 | 0.0778 | 0.3116 | 1,187.972 | 0.208314 | -388.289577 | -388.281063 | -388.280119 | -388.322766 | 33.467 | CCC1C2CCCC1O2 | CCC1C2CCCC1O2 | true | CCC1C2CCCC1C2 | C1CC2CC(C1)O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
80,277 | 2.58001 | 1.60673 | 1.3253 | 3.4484 | 69.51 | -0.2243 | 0.0493 | 0.2736 | 1,020.898 | 0.135758 | -455.140467 | -455.131986 | -455.131042 | -455.173286 | 32.112 | CC12NC(=N)OC1C2O | CC12NC(=N)OC1C2O | true | CC1CC2C(C)C2(C)C1 | N=C1NC2CC2O1 | 128.131 | 30.1472 | -0.95723 | 3 | 3 |
54,257 | 2.30376 | 1.37749 | 1.336 | 2.0325 | 77.93 | -0.2272 | -0.0116 | 0.2156 | 1,140.389 | 0.180765 | -424.263578 | -424.253843 | -424.252899 | -424.298835 | 35.628 | CC(=O)C1(C)CCCO1 | CC(=O)C1(C)CCCO1 | true | CC(C)C1(C)CCCC1 | C1CCOC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
114,486 | 3.29159 | 1.25829 | 1.11476 | 1.7587 | 70.76 | -0.2443 | 0.0182 | 0.2625 | 1,123.2526 | 0.149175 | -439.078255 | -439.070291 | -439.069347 | -439.111644 | 29.681 | OCC1CC2N=COC12 | OCC1CC2N=COC12 | true | CCC1CC2CCCC12 | C1=NC2CCC2O1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
82,242 | 2.5678 | 1.88374 | 1.40194 | 3.0079 | 73.06 | -0.239 | 0.0612 | 0.3002 | 978.1093 | 0.160818 | -422.995971 | -422.988552 | -422.987607 | -423.027696 | 29.36 | CC1C2OC2C2OCC12 | CC1C2COC2C2OC12 | false | CC1C2CCC2C2CC12 | C1OC2C1CC1OC12 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
10,091 | 3.09846 | 1.34385 | 0.98965 | 2.4199 | 68.36 | -0.2701 | -0.0093 | 0.2608 | 1,181.1898 | 0.138906 | -401.028008 | -401.018507 | -401.017563 | -401.063125 | 31.884 | CCC(OC=O)=NC | CCC(=NC)OC=O | false | CCCC(CC)CC | 115.132 | 30.799 | 0.5977 | 3 | 0 | |
75,648 | 2.86909 | 1.60281 | 1.28584 | 2.6141 | 73.8 | -0.2374 | -0.0312 | 0.2061 | 1,001.6348 | 0.13561 | -421.719351 | -421.711826 | -421.710882 | -421.751371 | 29.442 | OC1C(=O)C2C3CC12C3 | O=C1C(O)C23CC(C2)C13 | false | CC1C(C)C23CC(C2)C13 | O=C1CC23CC(C2)C13 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
124,952 | 3.00177 | 1.25587 | 0.95792 | 3.4676 | 79.52 | -0.2305 | -0.0034 | 0.2271 | 1,241.9289 | 0.147832 | -401.940685 | -401.932267 | -401.931323 | -401.974731 | 30.821 | CC1=C(C=NO1)C1CC1 | Cc1oncc1C1CC1 | false | CC1CCCC1C1CC1 | c1nocc1C1CC1 | 123.155 | 33.215 | 1.86042 | 2 | 0 |
94,176 | 2.4117 | 1.29717 | 1.15279 | 2.4395 | 78.4 | -0.2442 | -0.0179 | 0.2263 | 1,212.0333 | 0.179178 | -424.234374 | -424.224032 | -424.223087 | -424.270262 | 37.044 | CC1OCC1(C)C(C)=O | CC(=O)C1(C)COC1C | false | CC(C)C1(C)CCC1C | C1COC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
12,664 | 3.36747 | 1.86047 | 1.37487 | 3.4788 | 65.24 | -0.2572 | 0.0268 | 0.284 | 910.6747 | 0.142848 | -401.017452 | -401.009505 | -401.008561 | -401.049642 | 29.487 | CC1C(O)COC1=N | CC1C(=N)OCC1O | false | CC1CCC(C)C1C | N=C1CCCO1 | 115.132 | 28.8495 | -0.00913 | 3 | 2 |
53,601 | 4.42608 | 0.74923 | 0.68579 | 0.2687 | 92.41 | -0.2321 | 0.0306 | 0.2627 | 1,706.6695 | 0.182363 | -349.94944 | -349.939768 | -349.938824 | -349.985735 | 34.739 | CC#CCC1CC=CC1 | CC#CCC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
101,674 | 2.87159 | 0.69771 | 0.6483 | 1.3006 | 93.2 | -0.2615 | 0.0715 | 0.333 | 1,954.3558 | 0.249306 | -390.708611 | -390.69641 | -390.695466 | -390.74697 | 44.114 | CCC(C)CC(O)CC | CCC(C)CC(O)CC | true | CCC(C)CC(C)CC | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
130,170 | 3.50339 | 1.61209 | 1.1065 | 3.118 | 73.73 | -0.1827 | 0.0375 | 0.2202 | 1,020.3128 | 0.116803 | -413.011174 | -413.003887 | -413.002942 | -413.042392 | 28.895 | NC1=NNC2=C1C=CN2 | Nc1n[nH]c2[nH]ccc12 | false | CC1CCC2CCCC12 | c1cc2cn[nH]c2[nH]1 | 122.131 | 34.8568 | 0.4732 | 2 | 3 |
31,783 | 3.01331 | 1.28251 | 0.96484 | 0.1203 | 80.03 | -0.1696 | 0.0621 | 0.2317 | 1,241.229 | 0.159216 | -419.226342 | -419.216617 | -419.215672 | -419.261152 | 35.204 | CNC1=CC=C(O)N1C | CNc1ccc(O)n1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 36.6245 | 0.7724 | 3 | 2 |
61,995 | 4.06037 | 0.79477 | 0.7654 | 7.1263 | 73.19 | -0.2425 | 0.0134 | 0.256 | 1,499.7627 | 0.146495 | -435.301949 | -435.291668 | -435.290724 | -435.338374 | 36.046 | CC(NCC(N)=O)C#N | CC(C#N)NCC(N)=O | false | CCC(C)CCC(C)C | 127.147 | 32.2721 | -1.02662 | 3 | 2 | |
39,496 | 2.32585 | 1.67965 | 1.16584 | 1.0019 | 82 | -0.2169 | 0.0866 | 0.3035 | 1,127.8139 | 0.196911 | -404.306495 | -404.298366 | -404.297421 | -404.338909 | 32.592 | C1C2CCCOCCN12 | C1COCCN2CC2C1 | false | C1CCCC2CC2CC1 | C1COCCN2CC2C1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
1,312 | 3.16662 | 2.52504 | 2.07045 | 1.2635 | 67.09 | -0.2523 | 0.0773 | 0.3296 | 763.2153 | 0.170361 | -310.915408 | -310.907317 | -310.906373 | -310.946841 | 30.74 | CC1(C)CCC1O | CC1(C)CCC1O | true | CC1CCC1(C)C | C1CCC1 | 100.161 | 29.0218 | 1.1673 | 1 | 1 |
41,081 | 3.25275 | 1.80474 | 1.61999 | 1.6791 | 79.15 | -0.2362 | 0.0687 | 0.3049 | 905.2538 | 0.161521 | -385.776933 | -385.770643 | -385.769699 | -385.80712 | 27.587 | C1CC23C4CC(C12)C3O4 | C1C2C3CCC34C1OC24 | false | C1C2C3CCC34C1CC24 | C1C2C3CCC34C1OC24 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
65,671 | 3.77892 | 1.09564 | 0.98061 | 4.1474 | 69.17 | -0.246 | -0.0152 | 0.2308 | 1,202.5894 | 0.133024 | -458.890326 | -458.881922 | -458.880978 | -458.923813 | 31.447 | OC1(CC=O)C2CC1O2 | O=CCC1(O)C2CC1O2 | false | CCCC1(C)C2CC1C2 | C1C2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
66,132 | 2.54455 | 1.53754 | 1.2827 | 2.8193 | 77.94 | -0.2368 | -0.0262 | 0.2106 | 1,074.752 | 0.17122 | -403.143261 | -403.134823 | -403.133879 | -403.176207 | 32.572 | CC1(CCN2CC12)C=O | CC1(C=O)CCN2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CN2C1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
130,458 | 3.50437 | 1.16304 | 0.92103 | 3.1688 | 72.44 | -0.2026 | 0.0154 | 0.2181 | 1,242.8142 | 0.138165 | -451.316956 | -451.308742 | -451.307798 | -451.350304 | 30.184 | [NH3+]CCN=C1[N-]N=CO1 | [NH3+]CCN=c1[n-]nco1 | false | CCCCC1CCCC1 | N=c1[n-]nco1 | 128.135 | 28.0081 | -2.2256 | 3 | 1 |
85,421 | 2.18778 | 1.51581 | 1.22272 | 4.4493 | 77.88 | -0.2582 | 0.0192 | 0.2775 | 1,151.9678 | 0.181533 | -424.294782 | -424.285578 | -424.284634 | -424.328157 | 35.742 | CC1CC(=O)OC1(C)C | CC1CC(=O)OC1(C)C | true | CC1CC(C)C(C)(C)C1 | O=C1CCCO1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
113,528 | 3.76333 | 0.98104 | 0.8726 | 1.3075 | 71.13 | -0.2591 | 0.0061 | 0.2651 | 1,319.1426 | 0.136377 | -455.104645 | -455.096143 | -455.095199 | -455.138372 | 31.165 | OCC1NC11COC1=N | N=C1OCC12NC2CO | false | CCC1CC12CCC2C | N=C1OCC12CN2 | 128.131 | 30.4192 | -1.30323 | 4 | 3 |
27,570 | 3.68835 | 1.21115 | 0.91691 | 4.2257 | 77.59 | -0.2766 | -0.0847 | 0.1918 | 1,193.5656 | 0.102486 | -395.802298 | -395.79458 | -395.793636 | -395.835453 | 27.393 | CC1=CC(=NC=N1)C#N | Cc1cc(C#N)ncn1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 119.127 | 31.484 | 0.6567 | 3 | 0 |
15,736 | 2.952 | 1.74939 | 1.27033 | 4.7746 | 59.04 | -0.2767 | -0.0584 | 0.2183 | 926.7953 | 0.09387 | -398.595443 | -398.587689 | -398.586744 | -398.6287 | 26.438 | O=C(CC#N)C1CO1 | N#CCC(=O)C1CO1 | false | CCCC(C)C1CC1 | C1CO1 | 111.1 | 24.977 | -0.13202 | 3 | 0 |
125,326 | 4.48122 | 1.02878 | 0.90181 | 4.4229 | 80.06 | -0.2401 | 0.0053 | 0.2454 | 1,324.2753 | 0.148278 | -398.119304 | -398.11086 | -398.109916 | -398.153864 | 30.595 | CC1=CN(N=N1)C1CC1 | Cc1cn(C2CC2)nn1 | false | CC1CCC(C2CC2)C1 | c1cn(C2CC2)nn1 | 123.159 | 33.03 | 0.92142 | 3 | 0 |
228 | 4.2679 | 2.47516 | 2.46634 | 0.0414 | 66.63 | -0.3031 | 0.0748 | 0.378 | 704.4105 | 0.187572 | -236.917458 | -236.909222 | -236.908277 | -236.948672 | 30.906 | CCC(C)(C)C | CCC(C)(C)C | true | CCC(C)(C)C | 86.178 | 29.746 | 2.4425 | 0 | 0 | |
130,296 | 3.61506 | 1.68744 | 1.15159 | 2.3102 | 61.45 | -0.244 | -0.0143 | 0.2297 | 946.0298 | 0.08012 | -468.78663 | -468.780239 | -468.779295 | -468.81731 | 24.802 | NC1=NOC2=C1N=CO2 | Nc1noc2ocnc12 | false | CC1CCC2CCCC12 | c1nc2cnoc2o1 | 125.087 | 28.4824 | 0.398 | 5 | 1 |
34,134 | 2.98912 | 1.71287 | 1.38443 | 1.9051 | 76.21 | -0.235 | -0.0202 | 0.2148 | 938.8869 | 0.111876 | -383.37356 | -383.366731 | -383.365787 | -383.404569 | 27.934 | C#CC12OC3C1C=CC23 | C#CC12OC3C1C=CC32 | false | CCC12CC3C1CCC32 | C1=CC2C3OC2C13 | 118.135 | 32.557 | 0.573 | 1 | 0 |
131,194 | 3.57518 | 1.63279 | 1.12868 | 3.6372 | 70.97 | -0.2205 | -0.033 | 0.1875 | 991.1543 | 0.103634 | -432.868734 | -432.862191 | -432.861247 | -432.899574 | 25.72 | OC1=C2CC=CN2N=N1 | Oc1nnn2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cn2nncc2C1 | 123.115 | 30.7208 | 0.0105 | 4 | 1 |
83,814 | 2.0672 | 1.62235 | 1.33099 | 0.2145 | 91.24 | -0.225 | 0.0241 | 0.2491 | 1,150.9373 | 0.207029 | -351.167401 | -351.158439 | -351.157495 | -351.200383 | 35.533 | CC1C2CCC=CC12C | CC1C2CCC=CC12C | true | CC1C2CCCCC12C | C1=CC2CC2CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
120,708 | 2.60114 | 1.17698 | 0.91393 | 6.5688 | 73.54 | -0.239 | 0.0211 | 0.2602 | 1,309.9033 | 0.160197 | -456.346054 | -456.337085 | -456.336141 | -456.380193 | 32.787 | C[NH2+]CC1NC1C([O-])=O | C[NH2+]CC1NC1C(=O)[O-] | false | CCCC1CC1C(C)C | C1CN1 | 130.147 | 28.4351 | -3.7301 | 3 | 2 |
26,223 | 3.32697 | 1.05388 | 0.97042 | 1.9745 | 79.14 | -0.1991 | 0.0328 | 0.2319 | 1,315.5295 | 0.159756 | -419.257174 | -419.247988 | -419.247044 | -419.29125 | 34.184 | CC(C)C1=CN=C(N)O1 | CC(C)c1cnc(N)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 126.159 | 35.0044 | 1.3802 | 3 | 1 |
19,602 | 4.69042 | 1.87137 | 1.61037 | 4.375 | 64.2 | -0.247 | 0.0031 | 0.25 | 809.6109 | 0.119207 | -362.621432 | -362.614945 | -362.614 | -362.651882 | 25.153 | CC1C2C3C1C(=O)N23 | CC1C2C(=O)N3C1C23 | false | CC1C2C(C)C3C1C23 | O=C1C2CC3C2N13 | 109.128 | 27.076 | -0.1547 | 1 | 0 |
46,128 | 3.69962 | 1.00774 | 0.82407 | 4.8845 | 70.94 | -0.265 | 0.0393 | 0.3043 | 1,333.0788 | 0.124454 | -437.903215 | -437.894829 | -437.893884 | -437.93693 | 30.687 | O=C1NCC(CC#C)O1 | C#CCC1CNC(=O)O1 | false | CCCC1CCC(C)C1 | O=C1NCCO1 | 125.127 | 31.7217 | 0.1181 | 2 | 1 |
122,797 | 4.03612 | 0.65756 | 0.57742 | 4.5383 | 77.56 | -0.235 | -0.0647 | 0.1703 | 1,880.8205 | 0.157468 | -456.341991 | -456.331686 | -456.330741 | -456.37877 | 35.267 | COCCNC(=N)C=O | COCCNC(=N)C=O | true | CCCCCC(C)CC | 130.147 | 33.6694 | -0.60143 | 3 | 2 | |
19,343 | 4.19665 | 1.83741 | 1.53084 | 2.8675 | 66.78 | -0.2225 | -0.0176 | 0.2049 | 828.4938 | 0.118864 | -362.586934 | -362.580378 | -362.579434 | -362.617577 | 25.626 | O=CC12CC1C1NC21 | O=CC12CC1C1NC12 | false | CCC12CC1C1CC12 | C1C2C1C1NC21 | 109.128 | 27.3157 | -0.4544 | 2 | 1 |
95,254 | 2.53716 | 1.69256 | 1.32291 | 0.2392 | 87.9 | -0.2426 | 0.0828 | 0.3253 | 1,089.2508 | 0.209475 | -351.147351 | -351.139677 | -351.138732 | -351.179032 | 32.261 | CC1CCC2CC3C2C13 | CC1CCC2CC3C1C23 | false | CC1CCC2CC3C1C23 | C1CC2CC3C(C1)C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
86,712 | 2.98155 | 1.25547 | 0.9739 | 4.1716 | 80.96 | -0.2257 | 0.0331 | 0.2588 | 1,244.2616 | 0.172168 | -403.174453 | -403.165985 | -403.165041 | -403.207905 | 32.218 | CC1CN(C=O)C2CC12 | CC1CN(C=O)C2CC12 | true | CCC1CC(C)C2CC12 | C1CC2CC2N1 | 125.171 | 33.829 | 0.483 | 1 | 0 |
17,832 | 4.2968 | 1.63896 | 1.46396 | 3.4383 | 65.74 | -0.2319 | -0.0126 | 0.2193 | 900.2696 | 0.129377 | -383.708911 | -383.701379 | -383.700435 | -383.741284 | 27.519 | CC(=O)C1C2COC12 | CC(=O)C1C2COC21 | false | CC(C)C1C2CCC21 | C1OC2CC12 | 112.128 | 27.401 | 0.2202 | 2 | 0 |
110,987 | 2.48178 | 1.4052 | 1.19802 | 1.5525 | 82.45 | -0.2242 | 0.008 | 0.2323 | 1,154.0588 | 0.182734 | -387.053998 | -387.045345 | -387.044401 | -387.087041 | 34.192 | CC12CC(C=C1)C2CO | CC12C=CC(C1)C2CO | false | CCC1C2CCC1(C)C2 | C1=CC2CC1C2 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
16,596 | 3.30585 | 1.65097 | 1.39097 | 1.5874 | 74.75 | -0.2421 | 0.0708 | 0.3129 | 994.352 | 0.176654 | -348.974811 | -348.966409 | -348.965465 | -349.007081 | 32.397 | CC1C2C1C(O)C2C | CC1C(O)C2C(C)C12 | false | CC1C(C)C2C(C)C12 | C1CC2CC12 | 112.172 | 31.3148 | 0.8791 | 1 | 1 |
45,893 | 2.45204 | 2.10612 | 1.2819 | 3.1236 | 66.16 | -0.2717 | -0.0151 | 0.2566 | 939.1169 | 0.11452 | -453.95394 | -453.946929 | -453.945985 | -453.98553 | 26.623 | O=C1OC=NCC2CN12 | O=C1OC=NCC2CN12 | true | CC1CCCCC2CC12 | O=C1OC=NCC2CN12 | 126.115 | 30.334 | -0.1509 | 3 | 0 |
25,779 | 4.31103 | 1.04558 | 0.8465 | 2.435 | 81.07 | -0.2136 | -0.0168 | 0.1968 | 1,339.8458 | 0.136735 | -418.053982 | -418.045313 | -418.044369 | -418.087492 | 32.4 | CC1=COC(=C1)C(N)=N | Cc1coc(C(=N)N)c1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 124.143 | 34.4611 | 0.87209 | 2 | 2 |
51,926 | 5.0992 | 0.53835 | 0.52994 | 4.037 | 85.46 | -0.2392 | 0.0253 | 0.2645 | 2,089.4882 | 0.146943 | -401.931566 | -401.921814 | -401.92087 | -401.969377 | 33.54 | O=CNCC#CC1CC1 | O=CNCC#CC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 123.155 | 34.5667 | 0.1458 | 1 | 1 |
63,077 | 2.25461 | 1.65547 | 1.30061 | 0.1424 | 91.14 | -0.2195 | 0.0242 | 0.2437 | 1,134.9354 | 0.205025 | -351.165657 | -351.156265 | -351.155321 | -351.198768 | 37.085 | CC1(C)C2CC=CC12C | CC1(C)C2CC=CC21C | false | CC1(C)C2CCCC21C | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
130,544 | 3.70276 | 1.23919 | 0.92846 | 0.4792 | 66.57 | -0.2855 | -0.0916 | 0.1939 | 1,122.5035 | 0.0637 | -451.493135 | -451.485536 | -451.484592 | -451.525924 | 26.67 | O=C(C#C)C1=CON=N1 | C#CC(=O)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 122.083 | 27.4615 | -0.1145 | 4 | 0 |
12,058 | 3.61533 | 1.89284 | 1.57969 | 2.9504 | 61.15 | -0.2507 | -0.0314 | 0.2193 | 823.7364 | 0.118164 | -399.755561 | -399.748412 | -399.747468 | -399.786933 | 27.141 | OC1(CC2NC12)C=O | O=CC1(O)CC2NC21 | false | CCC1(C)CC2CC21 | C1CC2NC12 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
112,509 | 2.25095 | 1.25938 | 1.08688 | 3.841 | 71.52 | -0.2677 | -0.006 | 0.2617 | 1,201.5349 | 0.146836 | -439.07299 | -439.063722 | -439.062778 | -439.10765 | 33.293 | CC1C(CO)OC1C#N | CC1C(C#N)OC1CO | false | CCC1CC(CC)C1C | C1COC1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
72,512 | 2.76171 | 1.77482 | 1.74699 | 1.1708 | 79.06 | -0.2262 | -0.0034 | 0.2227 | 925.1715 | 0.160598 | -385.894397 | -385.887178 | -385.886234 | -385.925222 | 30.633 | CC12OCC(C=C1)C=C2 | CC12C=CC(C=C1)CO2 | false | CC12CCC(CC1)CC2 | C1=CC2C=CC1CO2 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
77,764 | 2.86419 | 1.51717 | 1.15122 | 4.1975 | 73.28 | -0.2474 | 0.0037 | 0.2511 | 1,077.7044 | 0.134749 | -421.764393 | -421.756582 | -421.755637 | -421.79649 | 30.32 | CC1C2C(=O)C1C21CO1 | CC1C2C(=O)C1C21CO1 | true | CC1C2C(C)C1C21CC1 | O=C1C2CC1C21CO1 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
98,900 | 4.09119 | 1.01484 | 0.92878 | 2.3998 | 64.84 | -0.2618 | 0.0045 | 0.2663 | 1,281.1423 | 0.135572 | -496.120432 | -496.111439 | -496.110495 | -496.156516 | 30.312 | COC(=O)C1COCO1 | COC(=O)C1COCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 132.115 | 27.708 | -0.4677 | 4 | 0 |
24,853 | 2.48871 | 1.76853 | 1.08376 | 2.7552 | 75.14 | -0.2591 | -0.0975 | 0.1617 | 1,040.7754 | 0.103511 | -432.906798 | -432.899571 | -432.898627 | -432.939026 | 27.004 | N=C1NC(=O)N=CC=C1 | N=c1cccnc(=O)[nH]1 | false | CC1CCCCC(C)C1 | N=c1cccnc(=O)[nH]1 | 123.115 | 30.7124 | -0.75063 | 3 | 2 |
112,677 | 3.00485 | 1.17143 | 0.94872 | 4.4809 | 72.88 | -0.2306 | 0.0581 | 0.2887 | 1,268.9216 | 0.160522 | -456.390201 | -456.38098 | -456.380036 | -456.424375 | 33.374 | CN1CC(CO)NC1=O | CN1CC(CO)NC1=O | true | CCC1CC(C)C(C)C1 | O=C1NCCN1 | 130.147 | 32.0355 | -0.9977 | 2 | 2 |
25,834 | 3.82646 | 1.2802 | 0.96491 | 2.817 | 75.48 | -0.2458 | -0.0793 | 0.1665 | 1,154.892 | 0.113689 | -416.876822 | -416.869134 | -416.86819 | -416.909631 | 27.841 | CC(=O)C1=CN=CC=N1 | CC(=O)c1cnccn1 | false | CC(C)C1CCCCC1 | c1cnccn1 | 122.127 | 32.0365 | 0.6792 | 3 | 0 |
52,904 | 2.03049 | 1.0404 | 0.7585 | 2.9559 | 86.06 | -0.2313 | -0.0183 | 0.213 | 1,544.3664 | 0.155907 | -385.865347 | -385.854993 | -385.854049 | -385.902709 | 35.688 | CC#CC1(CC=O)CC1 | CC#CC1(CC=O)CC1 | true | CCCC1(CCC)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
67,626 | 2.3626 | 1.93221 | 1.59035 | 1.727 | 81.79 | -0.2145 | 0.0871 | 0.3016 | 980.5763 | 0.171701 | -365.972717 | -365.964907 | -365.963963 | -366.004442 | 31.433 | CC12C3C4CC1C2(C)N34 | CC12C3C4CC1C2(C)N43 | false | CC12C3C4CC1C2(C)C43 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
15,855 | 2.73092 | 2.07528 | 1.35494 | 6.4043 | 59.74 | -0.2697 | -0.0464 | 0.2234 | 873.744 | 0.093936 | -398.607356 | -398.599746 | -398.598802 | -398.639757 | 27.04 | OC1CC(=O)C1C#N | N#CC1C(=O)CC1O | false | CCC1C(C)CC1C | O=C1CCC1 | 111.1 | 24.7338 | -0.54012 | 3 | 1 |
128,670 | 7.16497 | 0.87889 | 0.78674 | 1.3236 | 80.2 | -0.2212 | -0.0191 | 0.2021 | 1,387.986 | 0.112611 | -416.790814 | -416.782362 | -416.781418 | -416.823941 | 30.861 | COC1=NNC(=C1)C#C | C#Cc1cc(OC)n[nH]1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 122.127 | 33.0747 | 0.3996 | 2 | 1 |
89,710 | 3.29082 | 1.00473 | 0.92759 | 2.1563 | 83.35 | -0.2298 | 0.0707 | 0.3005 | 1,379.5287 | 0.192149 | -404.318934 | -404.309036 | -404.308092 | -404.353491 | 37.718 | CC1(C)NC11CC(O)C1 | CC1(C)NC12CC(O)C2 | false | CC1CC2(C1)CC2(C)C | C1CC2(C1)CN2 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
69,260 | 2.53423 | 1.51619 | 1.14139 | 3.5137 | 79.65 | -0.2405 | -0.0196 | 0.2209 | 1,135.004 | 0.172523 | -403.166155 | -403.157912 | -403.156968 | -403.198735 | 32.403 | CC12CCCC(=O)C1N2 | CC12CCCC(=O)C1N2 | true | CC1CCCC2(C)CC12 | O=C1CCCC2NC12 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
17,124 | 5.15844 | 1.32371 | 1.25504 | 3.4503 | 65.25 | -0.2496 | 0.0212 | 0.2708 | 983.7808 | 0.131886 | -379.912392 | -379.905131 | -379.904187 | -379.944337 | 27.039 | O=C1CC(N1)C1CN1 | O=C1CC(C2CN2)N1 | false | CC1CC(C2CC2)C1 | O=C1CC(C2CN2)N1 | 112.132 | 28.3384 | -1.1533 | 2 | 2 |
104,422 | 3.0097 | 1.25366 | 1.1131 | 2.8687 | 75.82 | -0.2497 | 0.0179 | 0.2676 | 1,166.4171 | 0.17215 | -440.302429 | -440.29377 | -440.292825 | -440.335459 | 33.396 | CC1(CO)CCOC=N1 | CC1(CO)CCOC=N1 | true | CCC1(C)CCCCC1 | C1=NCCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
10,477 | 3.37789 | 1.29256 | 1.00251 | 2.0675 | 74.06 | -0.2511 | 0.0018 | 0.2529 | 1,161.4922 | 0.103316 | -345.314455 | -345.305682 | -345.304738 | -345.349207 | 30.347 | CC#CC1(CO1)C#C | C#CC1(C#CC)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 106.124 | 30.966 | 0.4119 | 1 | 0 |
20,705 | 3.37835 | 2.41089 | 1.41904 | 1.1967 | 64.39 | -0.2594 | -0.0883 | 0.171 | 814.56 | 0.095589 | -394.762698 | -394.755827 | -394.754883 | -394.793987 | 25.004 | CC1=NC=NOC1=N | Cc1ncnoc1=N | false | CC1CCCCC1C | N=c1cncno1 | 111.104 | 24.8897 | -0.14251 | 4 | 1 |
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