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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
121,011 | 3.24548 | 1.01824 | 0.82342 | 3.9861 | 82.32 | -0.2343 | -0.0251 | 0.2092 | 1,438.1388 | 0.171513 | -403.203626 | -403.194493 | -403.193549 | -403.238613 | 33.134 | CCCN1CC=CC1=O | CCCN1CC=CC1=O | true | CCCC1CCCC1C | O=C1C=CCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
77,266 | 2.64898 | 1.04542 | 0.97068 | 2.0824 | 79.39 | -0.2324 | -0.0276 | 0.2048 | 1,296.23 | 0.143899 | -401.885427 | -401.875578 | -401.874633 | -401.921104 | 34.867 | CN1C(CC=O)C1C#C | C#CC1C(CC=O)N1C | false | CCCC1C(C)C1CC | C1CN1 | 123.155 | 34.853 | -0.1088 | 2 | 0 |
119,727 | 3.16797 | 0.96943 | 0.86495 | 0.1046 | 92.56 | -0.2543 | 0.0797 | 0.334 | 1,508.2568 | 0.229436 | -352.342049 | -352.332404 | -352.33146 | -352.377341 | 36.745 | CCCC12CCC1CC2 | CCCC12CCC1CC2 | true | CCCC12CCC1CC2 | C1CC2CCC12 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
104,144 | 3.18508 | 1.11775 | 1.07447 | 4.7491 | 63.95 | -0.2643 | 0.0128 | 0.277 | 1,166.1868 | 0.135421 | -496.138918 | -496.130322 | -496.129378 | -496.172215 | 32.195 | OCC1(O)COC(=O)C1 | O=C1CC(O)(CO)CO1 | false | CCC1(C)CCC(C)C1 | O=C1CCCO1 | 132.115 | 27.6116 | -1.3433 | 4 | 2 |
13,144 | 3.6746 | 1.19612 | 1.00631 | 1.4675 | 71.61 | -0.2546 | 0.0669 | 0.3215 | 1,219.2769 | 0.176241 | -386.112585 | -386.103612 | -386.102668 | -386.146482 | 32.479 | COCC1CCC1O | COCC1CCC1O | true | CCCC1CCC1C | C1CCC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
11,599 | 6.04298 | 0.87699 | 0.80174 | 1.8766 | 65.38 | -0.2471 | 0.032 | 0.2791 | 1,378.8133 | 0.140768 | -401.013274 | -401.004175 | -401.003231 | -401.048911 | 30.995 | NC(=O)CCC1CO1 | NC(=O)CCC1CO1 | true | CC(C)CCC1CC1 | C1CO1 | 115.132 | 28.1684 | -0.3493 | 2 | 1 |
129,446 | 4.01907 | 1.3336 | 1.00134 | 2.6739 | 67.2 | -0.2525 | -0.0854 | 0.167 | 1,081.5474 | 0.090861 | -448.962983 | -448.955621 | -448.954677 | -448.995392 | 26.781 | NC(=O)C1=NC=CN=N1 | NC(=O)c1nccnn1 | false | CC(C)C1CCCCC1 | c1cnncn1 | 124.103 | 28.3449 | -1.0295 | 4 | 1 |
76,264 | 2.32832 | 1.54614 | 1.01081 | 4.5843 | 79.4 | -0.2318 | -0.0411 | 0.1907 | 1,191.9669 | 0.157805 | -423.069449 | -423.059893 | -423.058949 | -423.104149 | 34.763 | CC1C(O)C(C)=CC1=O | CC1=CC(=O)C(C)C1O | false | CC1CC(C)C(C)C1C | O=C1C=CCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
33,032 | 4.79268 | 0.87157 | 0.78427 | 1.3207 | 76.94 | -0.2506 | -0.0404 | 0.2102 | 1,423.0376 | 0.13818 | -418.057519 | -418.049351 | -418.048407 | -418.091385 | 29.507 | OCCC1=NC=NC=C1 | OCCc1ccncn1 | false | CCCC1CCCCC1 | c1cncnc1 | 124.143 | 32.8218 | 0.0114 | 3 | 1 |
23,089 | 2.18677 | 1.53159 | 0.95659 | 1.3725 | 81.97 | -0.2256 | -0.0324 | 0.1932 | 1,194.2204 | 0.123289 | -400.686482 | -400.677982 | -400.677038 | -400.720211 | 31.808 | ON=C1C=CCC1C#C | C#CC1CC=CC1=NO | false | CCC1CCCC1CC | N=C1C=CCC1 | 121.139 | 35.3015 | 1.0259 | 2 | 1 |
9,001 | 4.63511 | 0.99986 | 0.8686 | 1.4014 | 57.91 | -0.2635 | -0.0906 | 0.1729 | 1,226.8773 | 0.092949 | -435.774192 | -435.765827 | -435.764882 | -435.808644 | 27.525 | O=CCNC(=O)C=O | O=CCNC(=O)C=O | true | CCCCC(C)CC | 115.088 | 25.1377 | -1.4996 | 3 | 1 | |
709 | 7.66602 | 4.16292 | 4.02296 | 1.8604 | 48.16 | -0.2318 | 0.0634 | 0.2952 | 409.078 | 0.09688 | -269.144656 | -269.140183 | -269.139239 | -269.172057 | 17.954 | C1C2C1C1OC21 | C1C2C1C1OC21 | true | C1C2C1C1CC21 | C1C2C1C1OC21 | 82.102 | 20.258 | 0.4035 | 1 | 0 |
20,656 | 7.16008 | 1.29993 | 1.10773 | 4.7429 | 68.2 | -0.2569 | -0.0458 | 0.2112 | 1,020.8541 | 0.107923 | -378.762181 | -378.754961 | -378.754016 | -378.794023 | 25.525 | CC1=CN(C=O)N=C1 | Cc1cnn(C=O)c1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 110.116 | 29.1125 | 0.22982 | 3 | 0 |
102,543 | 1.83958 | 1.47726 | 1.03915 | 3.6878 | 74.25 | -0.2515 | 0.0629 | 0.3144 | 1,248.2824 | 0.180406 | -461.332665 | -461.322517 | -461.321573 | -461.367557 | 37.616 | CC1(CO1)C(CO)CO | CC1(C(CO)CO)CO1 | false | CCC(CC)C1(C)CC1 | C1CO1 | 132.159 | 32.0186 | -0.6239 | 3 | 2 |
31,900 | 6.32843 | 0.91297 | 0.80263 | 5.5327 | 76.66 | -0.2241 | -0.0339 | 0.1902 | 1,347.025 | 0.102203 | -432.913887 | -432.905617 | -432.904673 | -432.947309 | 28.799 | CNC1=NC=C(O1)C#N | CNc1ncc(C#N)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 123.115 | 30.7647 | 0.58798 | 4 | 1 |
35,537 | 4.61746 | 1.09979 | 0.98844 | 5.78 | 75.08 | -0.2505 | -0.0023 | 0.2482 | 1,171.3533 | 0.127103 | -396.919037 | -396.91178 | -396.910835 | -396.950948 | 27.883 | N#CC1CC2CNC2=N1 | N#CC1CC2CNC2=N1 | true | CCC1CC2CCC2C1 | C1CC2CNC2=N1 | 121.143 | 32.9457 | -0.09982 | 3 | 1 |
28,661 | 5.63746 | 0.99129 | 0.84305 | 5.2455 | 80.63 | -0.2423 | -0.039 | 0.2033 | 1,255.8543 | 0.103381 | -399.637855 | -399.630656 | -399.629711 | -399.669517 | 27.685 | OC1=CC=C(C=C1)C#N | N#Cc1ccc(O)cc1 | false | CCC1CCC(C)CC1 | c1ccccc1 | 119.123 | 32.8218 | 1.26388 | 2 | 1 |
24,793 | 3.54166 | 1.29341 | 0.94742 | 5.0495 | 76.8 | -0.2332 | -0.0774 | 0.1558 | 1,130.9305 | 0.092035 | -411.830132 | -411.822854 | -411.82191 | -411.862164 | 26.982 | N=C1C=CNC(=N1)C#N | N#Cc1nc(=N)cc[nH]1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]cn1 | 120.115 | 29.1574 | -0.23915 | 3 | 2 |
8,954 | 4.10336 | 1.07441 | 0.89941 | 1.5239 | 67.73 | -0.2599 | 0.0608 | 0.3207 | 1,304.4792 | 0.174505 | -423.271207 | -423.26108 | -423.260135 | -423.306096 | 36.349 | CCC(O)C(O)CO | CCC(O)C(O)CO | true | CCC(C)C(C)CC | 120.148 | 29.3904 | -0.8895 | 3 | 3 | |
108,031 | 3.96266 | 1.39903 | 1.28887 | 2.6953 | 73.52 | -0.2235 | 0.0635 | 0.287 | 1,013.4113 | 0.149101 | -401.878995 | -401.871794 | -401.87085 | -401.910679 | 28.843 | OCC12CN3C4C3C1C24 | OCC12CN3C4C3C1C42 | false | CCC12CC3C4C3C1C42 | C1C2C3C2C2C3N12 | 123.155 | 30.7808 | -0.7089 | 2 | 1 |
31,838 | 5.04346 | 1.03591 | 0.86614 | 1.3268 | 82.98 | -0.1859 | -0.0233 | 0.1626 | 1,314.8718 | 0.138201 | -414.246086 | -414.23738 | -414.236436 | -414.279566 | 31.824 | CNC1=NC=C(N)C=N1 | CNc1ncc(N)cn1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 124.147 | 35.9911 | 0.1005 | 4 | 2 |
68,851 | 2.41511 | 1.81425 | 1.40797 | 1.35 | 73.89 | -0.2407 | 0.0728 | 0.3136 | 996.5887 | 0.159095 | -423.007899 | -422.999871 | -422.998927 | -423.039824 | 32.275 | CC12CC1(O)C1OC1C2 | CC12CC3OC3C1(O)C2 | false | CC12CC3CC3C1(C)C2 | C1C2CC2C2OC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
131,544 | 3.11943 | 1.60805 | 1.11189 | 3.4429 | 67.43 | -0.2103 | -0.0114 | 0.1989 | 1,019.7605 | 0.116185 | -450.100223 | -450.093109 | -450.092165 | -450.132102 | 27.211 | OC1CNC2=C1NN=N2 | OC1CNc2nn[nH]c21 | false | CC1CCC2CCCC12 | C1Cc2[nH]nnc2N1 | 126.119 | 29.8322 | -0.7364 | 4 | 3 |
102,620 | 1.90154 | 1.14077 | 0.85789 | 3.6667 | 80.17 | -0.2371 | 0.0406 | 0.2776 | 1,474.8317 | 0.191795 | -441.525615 | -441.514182 | -441.513238 | -441.56371 | 39.618 | CCC(CO)NC(C)=O | CCC(CO)NC(C)=O | true | CCC(CC)CC(C)C | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
27,257 | 3.18178 | 1.48563 | 1.04102 | 1.6053 | 79.68 | -0.1767 | 0.0378 | 0.2145 | 1,132.0549 | 0.150621 | -401.985177 | -401.977445 | -401.976501 | -402.017213 | 30.312 | NC1=C2CCCC2=CO1 | Nc1occ2c1CCC2 | false | CC1CCC2CCCC12 | c1occ2c1CCC2 | 123.155 | 35.1454 | 1.3505 | 2 | 1 |
87,987 | 2.47811 | 1.26435 | 1.19676 | 1.3396 | 86.16 | -0.243 | 0.0742 | 0.3171 | 1,232.2111 | 0.203798 | -388.276508 | -388.266579 | -388.265635 | -388.310583 | 38.461 | CC1CC11CCC1(C)O | CC1CC12CCC2(C)O | false | CC1CC12CCC2(C)C | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
62,277 | 3.26916 | 1.53926 | 1.32162 | 4.9805 | 75.19 | -0.2641 | 0.0294 | 0.2936 | 991.3389 | 0.137007 | -380.824872 | -380.817351 | -380.816407 | -380.856625 | 29.275 | CC1(C#N)C2C3CC1N23 | CC1(C#N)C2CC3C1N32 | false | CCC1(C)C2CC3C2C31 | C1C2CC3C1N23 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
4,321 | 4.17518 | 2.06519 | 1.38174 | 5.1669 | 55.77 | -0.2698 | -0.0552 | 0.2146 | 795.1626 | 0.073931 | -430.795971 | -430.789503 | -430.788559 | -430.826698 | 23.541 | NC1=NC(=O)OC=N1 | Nc1ncoc(=O)n1 | false | CC1CCCC(C)C1 | O=c1ncnco1 | 113.076 | 24.9804 | -0.988 | 5 | 1 |
96,829 | 2.53762 | 1.23222 | 1.03169 | 1.271 | 78.72 | -0.2531 | 0.0201 | 0.2732 | 1,277.4169 | 0.167495 | -440.290327 | -440.279777 | -440.278832 | -440.325964 | 37.414 | CN=C1OC(C)(C)C1O | CN=C1OC(C)(C)C1O | true | CCC1CC(C)(C)C1C | N=C1CCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
27,951 | 3.61401 | 1.20736 | 0.91011 | 3.3627 | 77.65 | -0.2515 | -0.0841 | 0.1674 | 1,217.3479 | 0.113036 | -416.87366 | -416.865699 | -416.864755 | -416.907039 | 28.23 | CC1=NC(C=O)=CN=C1 | Cc1cncc(C=O)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 122.127 | 32.1565 | 0.59752 | 3 | 0 |
108,874 | 2.68147 | 1.17372 | 0.92604 | 1.7042 | 84.73 | -0.2372 | 0.0306 | 0.2677 | 1,378.9797 | 0.194731 | -404.385146 | -404.37566 | -404.374716 | -404.419838 | 35.317 | CCC1=NC(C)CCO1 | CCC1=NC(C)CCO1 | true | CCC1CCCC(C)C1 | C1=NCCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
101,963 | 1.77518 | 1.58012 | 1.23399 | 2.5895 | 72.9 | -0.2507 | -0.0623 | 0.1885 | 1,107.8812 | 0.108737 | -416.760872 | -416.750998 | -416.750053 | -416.795666 | 34.378 | CNC(C=O)(C#C)C#N | C#CC(C#N)(C=O)NC | false | CCC(CC)(CC)CC | 122.127 | 32.3007 | -0.69972 | 3 | 1 | |
27,621 | 3.0282 | 1.22546 | 0.87975 | 6.4194 | 80.96 | -0.2035 | 0.0021 | 0.2055 | 1,260.7083 | 0.12576 | -396.993602 | -396.984741 | -396.983797 | -397.027153 | 32.249 | CC1=C(C=C(N)N1)C#N | Cc1[nH]c(N)cc1C#N | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 121.143 | 34.6571 | 0.777 | 2 | 2 |
82,605 | 3.8146 | 1.3221 | 1.25947 | 2.3144 | 74.12 | -0.2439 | 0.0711 | 0.315 | 1,046.4453 | 0.161182 | -422.983437 | -422.976052 | -422.975108 | -423.014791 | 30.443 | OC1C2CC3C(O)C2C13 | OC1C2CC3C(O)C2C13 | true | CC1C2CC3C(C)C2C13 | C1C2CC3C1CC23 | 126.155 | 30.5906 | -0.3961 | 2 | 2 |
95,766 | 2.00428 | 1.69674 | 0.97999 | 0.3678 | 82.32 | -0.2271 | 0.0216 | 0.2487 | 1,242.8404 | 0.181513 | -424.235321 | -424.225565 | -424.224621 | -424.269726 | 36.161 | CC1=C(C)C(O)COC1 | CC1=C(C)C(O)COC1 | true | CC1CCCC(C)C1C | C1=CCOCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
80,588 | 3.70581 | 1.09365 | 0.98964 | 5.3306 | 71.92 | -0.2449 | 0.0202 | 0.2651 | 1,230.0749 | 0.148431 | -439.081515 | -439.07333 | -439.072386 | -439.114662 | 30.849 | CC1C2[NH2+]C(C12)C([O-])=O | CC1C2[NH2+]C(C(=O)[O-])C12 | false | CC(C)C1CC2C(C)C12 | C1[NH2+]C2CC12 | 127.143 | 27.1624 | -2.6836 | 2 | 1 |
133,503 | 2.47798 | 1.39677 | 1.10464 | 3.5575 | 47.67 | -0.2871 | -0.002 | 0.2851 | 1,043.2753 | 0.084834 | -621.423548 | -621.41499 | -621.414045 | -621.457319 | 30.981 | NC(=O)C(O)C(F)(F)F | NC(=O)C(O)C(F)(F)F | true | CC(C)C(C)C(C)(C)C | 143.064 | 21.2562 | -0.6051 | 2 | 2 | |
8,276 | 5.91545 | 0.98256 | 0.90514 | 4.8073 | 68.96 | -0.2694 | 0.033 | 0.3024 | 1,239.1982 | 0.142159 | -363.866922 | -363.858764 | -363.85782 | -363.900043 | 29.731 | OC1CC(CC#N)C1 | N#CCC1CC(O)C1 | false | CCCC1CC(C)C1 | C1CCC1 | 111.144 | 28.9608 | 0.67098 | 2 | 1 |
60,106 | 3.57304 | 1.00894 | 0.90134 | 2.2166 | 79.14 | -0.2326 | 0.0696 | 0.3022 | 1,377.5088 | 0.180026 | -424.172858 | -424.163433 | -424.162489 | -424.207781 | 35.328 | CC(C)OC12CC1OC2 | CC(C)OC12COC1C2 | false | CC(C)CC12CCC1C2 | C1OC2CC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
27,242 | 3.01277 | 1.48495 | 1.02656 | 1.5733 | 87.55 | -0.187 | 0.0451 | 0.2321 | 1,186.96 | 0.173813 | -366.069436 | -366.061195 | -366.060251 | -366.102207 | 31.901 | CC1=C2CCCC2=CN1 | Cc1[nH]cc2c1CCC2 | false | CC1CCC2CCCC12 | c1[nH]cc2c1CCC2 | 121.183 | 37.5547 | 1.81182 | 0 | 1 |
124,191 | 5.01948 | 0.78599 | 0.68844 | 0.6694 | 77.68 | -0.2482 | -0.0039 | 0.2443 | 1,584.5432 | 0.125186 | -396.913223 | -396.904293 | -396.903349 | -396.950741 | 30.233 | CC#CCC1=NNN=C1 | CC#CCc1cn[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]n1 | 121.143 | 33.5367 | 0.3705 | 2 | 1 |
23,689 | 3.9535 | 2.00884 | 1.33202 | 4.5784 | 52.82 | -0.2691 | -0.0814 | 0.1876 | 792.1027 | 0.05994 | -458.615665 | -458.609576 | -458.608632 | -458.646267 | 21.896 | FC1=CC=NC(=O)O1 | O=c1nccc(F)o1 | false | CC1CCCC(C)C1 | O=c1nccco1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
87,578 | 2.55658 | 1.42641 | 1.20031 | 1.4825 | 79.13 | -0.233 | 0.0702 | 0.3032 | 1,146.0727 | 0.169668 | -403.086799 | -403.077968 | -403.077024 | -403.120044 | 33.774 | CC1OC11C2NC2C1C | CC1OC12C(C)C1NC12 | false | CC1CC12C(C)C1CC12 | C1OC12CC1NC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
50,930 | 2.20189 | 1.17352 | 0.80558 | 3.8943 | 64.24 | -0.3033 | -0.0281 | 0.2752 | 1,329.4932 | 0.098301 | -473.812195 | -473.803272 | -473.802328 | -473.848126 | 29.633 | O=COC(C#N)C1CO1 | N#CC(OC=O)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 127.099 | 26.29 | -0.54962 | 4 | 0 |
20,685 | 4.00415 | 2.01023 | 1.34944 | 1.9638 | 65.11 | -0.2517 | -0.0875 | 0.1642 | 855.0391 | 0.096388 | -390.94078 | -390.933844 | -390.9329 | -390.972267 | 25.067 | CC1=NC(=N)NN=N1 | Cc1nn[nH]c(=N)n1 | false | CC1CCCC(C)C1 | N=c1ncnn[nH]1 | 111.108 | 24.7694 | -1.01241 | 4 | 2 |
103,219 | 3.70251 | 1.28572 | 1.14352 | 2.0056 | 78.85 | -0.2395 | 0.0759 | 0.3154 | 1,145.4104 | 0.170809 | -403.051663 | -403.043572 | -403.042628 | -403.084106 | 32.234 | CCC1(O)C2C3CN2C13 | CCC1(O)C2C3CN2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
57,070 | 3.00792 | 1.16545 | 1.02756 | 7.2695 | 68.46 | -0.2519 | 0.0305 | 0.2824 | 1,184.3341 | 0.135881 | -455.116697 | -455.107594 | -455.106649 | -455.150875 | 32.819 | NC(C#N)C1OCC1O | N#CC(N)C1OCC1O | false | CCC(C)C1CCC1C | C1COC1 | 128.131 | 29.3352 | -1.40302 | 4 | 2 |
91,347 | 1.8286 | 1.5564 | 1.45032 | 0.1691 | 92.08 | -0.2531 | 0.0743 | 0.3274 | 1,186.6567 | 0.228667 | -352.3406 | -352.330883 | -352.329939 | -352.374551 | 38.199 | CC1CC2CC(C)C12C | CC1CC2CC(C)C12C | true | CC1CC2CC(C)C12C | C1CC2CCC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
71,404 | 4.00395 | 1.32621 | 1.27037 | 0.3828 | 75.95 | -0.2469 | 0.0755 | 0.3224 | 1,057.8313 | 0.147708 | -401.872044 | -401.864571 | -401.863627 | -401.903645 | 29.717 | CC12CC3N1C2C31CO1 | CC12CC3N1C2C31CO1 | true | CC12CC3C1C2C31CC1 | C1C2C3N2C1C31CO1 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
17,753 | 3.95487 | 2.62385 | 2.15382 | 0.8041 | 62.6 | -0.2177 | 0.0664 | 0.2841 | 671.2264 | 0.12027 | -362.557541 | -362.55192 | -362.550975 | -362.586769 | 23.831 | OC12CN3C4C(C14)C23 | OC12CN3C4C(C41)C32 | false | CC12CC3C4C(C31)C42 | C1C2C3C4C2N1C34 | 109.128 | 26.2118 | -0.9565 | 2 | 1 |
118,412 | 2.22098 | 0.78159 | 0.60084 | 1.3108 | 92.59 | -0.2466 | 0.0468 | 0.2934 | 1,953.215 | 0.202118 | -388.265618 | -388.253688 | -388.252744 | -388.304511 | 40.587 | CCCC(OC)C#CC | CC#CC(CCC)OC | false | CCCC(CC)CCC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
102,446 | 1.94182 | 1.2058 | 1.02574 | 4.1279 | 70.58 | -0.2464 | -0.0872 | 0.1592 | 1,267.031 | 0.133688 | -455.139063 | -455.128742 | -455.127798 | -455.175599 | 34.957 | CNC(CO)C(=O)C#N | CNC(CO)C(=O)C#N | true | CCC(C)C(CC)CC | 128.131 | 30.5535 | -1.34062 | 4 | 2 | |
92,346 | 2.46222 | 1.68982 | 1.62742 | 1.4754 | 76.03 | -0.2468 | 0.0765 | 0.3233 | 990.1638 | 0.185879 | -424.247665 | -424.24012 | -424.239176 | -424.279221 | 30.79 | CC1CC2COC(C1)O2 | CC1CC2COC(C1)O2 | true | CC1CC2CCC(C1)C2 | C1CC2COC(C1)O2 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
118,789 | 3.82598 | 0.89734 | 0.82177 | 2.7462 | 83.15 | -0.2343 | 0.0449 | 0.2792 | 1,445.0268 | 0.168403 | -403.086499 | -403.076279 | -403.075335 | -403.121724 | 37.641 | CC1(CCO)NC1C#C | C#CC1NC1(C)CCO | false | CCCC1(C)CC1CC | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
58,921 | 2.80152 | 1.56822 | 1.22641 | 1.0116 | 78.3 | -0.234 | 0.0589 | 0.2928 | 1,086.7418 | 0.169765 | -403.040264 | -403.031809 | -403.030865 | -403.073405 | 32.77 | CC(C)C12OC3C1NC23 | CC(C)C12OC3C1NC32 | false | CC(C)C12CC3C1CC32 | N1C2C3OC2C13 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
51,087 | 4.22557 | 1.06196 | 1.01573 | 2.7239 | 77.23 | -0.2351 | 0.0172 | 0.2523 | 1,227.1499 | 0.16126 | -419.165538 | -419.157701 | -419.156757 | -419.198582 | 30.143 | N=COC12CN(C1)CC2 | N=COC12CCN(C1)C2 | false | CCCC12CCC(C1)C2 | C1CN2CC1C2 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
78,949 | 2.48025 | 2.10541 | 1.54531 | 0.4817 | 72.77 | -0.2333 | 0.0661 | 0.2993 | 913.9435 | 0.148567 | -401.864044 | -401.856845 | -401.855901 | -401.895223 | 29.327 | CC12C3C4C(C1O)C2N34 | CC12C(O)C3C4C1N4C32 | false | CC1C2C3C4C3C1(C)C24 | C1C2C3C1C1C2N31 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
24,338 | 3.64769 | 1.57017 | 1.12409 | 1.828 | 83.42 | -0.1863 | 0.0089 | 0.1952 | 1,043.9973 | 0.140409 | -380.90892 | -380.901924 | -380.90098 | -380.94004 | 28.555 | C1NC2=CNC=C2C=C1 | C1=Cc2c[nH]cc2NC1 | false | C1CCC2CCCC2C1 | C1=Cc2c[nH]cc2NC1 | 120.155 | 38.3164 | 1.4534 | 1 | 2 |
130,107 | 3.55955 | 1.73313 | 1.16932 | 5.3138 | 69.05 | -0.1936 | 0.0121 | 0.2057 | 962.9644 | 0.104605 | -429.06412 | -429.057074 | -429.05613 | -429.095321 | 27.159 | NC1=NN=C2NC=CN12 | Nc1nnc2[nH]ccn12 | false | CC1CCC2CCCC12 | c1cn2cnnc2[nH]1 | 123.119 | 31.7501 | -0.3604 | 4 | 2 |
37,080 | 2.80111 | 2.60263 | 2.34788 | 0.0665 | 79.14 | -0.1936 | -0.1095 | 0.0841 | 733.3117 | 0.138261 | -347.369382 | -347.363676 | -347.362731 | -347.39877 | 25.657 | C1C2=CC3C=C1C1C3C21 | C1=C2CC3=CC1C1C2C31 | false | C1C2CC3CC1C1C2C31 | C1=C2CC3=CC1C1C2C31 | 116.163 | 34.743 | 1.7485 | 0 | 0 |
68,948 | 2.38168 | 1.68881 | 1.32274 | 3.8475 | 69.41 | -0.253 | -0.035 | 0.218 | 1,002.8679 | 0.122617 | -437.820469 | -437.812472 | -437.811528 | -437.853038 | 29.903 | CC12NC1(C=O)C1OC21 | CC12NC1(C=O)C1OC12 | false | CCC12CC1(C)C1CC12 | N1C2C1C1OC21 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
89,430 | 2.84608 | 1.64961 | 1.42388 | 2.0435 | 77.35 | -0.2302 | 0.0675 | 0.2977 | 1,005.2069 | 0.172239 | -403.121797 | -403.113954 | -403.113009 | -403.153533 | 31.912 | CC12CC3C(C(O)C1)N23 | CC12CC(O)C3C(C1)N32 | false | CC1CC2(C)CC3C1C32 | C1CC2C3CC1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
93,892 | 2.58527 | 1.42464 | 1.13151 | 1.3868 | 84.69 | -0.2524 | 0.0721 | 0.3245 | 1,193.052 | 0.207648 | -388.297054 | -388.288313 | -388.287369 | -388.329957 | 35.252 | CC1CCC(O)C2CC12 | CC1CCC(O)C2CC12 | true | CC1CCC(C)C2CC12 | C1CCC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
73,693 | 2.11729 | 1.96566 | 1.47273 | 3.8524 | 69.15 | -0.2536 | 0.067 | 0.3206 | 980.9725 | 0.161041 | -460.176141 | -460.168255 | -460.167311 | -460.210646 | 30.463 | OC12CCOC1OCC2 | OC12CCOC1OCC2 | true | CC12CCCC1CCC2 | C1CC2CCOC2O1 | 130.143 | 29.8758 | -0.1158 | 3 | 1 |
71,982 | 2.85737 | 1.71647 | 1.25056 | 4.0154 | 70.74 | -0.2369 | 0.0039 | 0.2408 | 970.4877 | 0.113347 | -416.739267 | -416.731968 | -416.731024 | -416.770845 | 28.612 | OC12CC3NC1(C#N)C23 | N#CC12NC3CC1(O)C32 | false | CCC12CC3CC1(C)C32 | C1C2NC3C1C23 | 122.127 | 28.3245 | -1.01482 | 3 | 2 |
8,168 | 2.97746 | 2.56854 | 1.76849 | 2.5779 | 64.32 | -0.2476 | -0.0167 | 0.2309 | 770.8704 | 0.131851 | -383.753585 | -383.747124 | -383.74618 | -383.783821 | 26.296 | OC12CC(C1)CC2=O | O=C1CC2CC1(O)C2 | false | CC1CC2CC1(C)C2 | O=C1CC2CC1C2 | 112.128 | 27.2978 | 0.1003 | 2 | 1 |
51,102 | 4.17179 | 0.90922 | 0.82425 | 2.9979 | 74.63 | -0.249 | -0.036 | 0.213 | 1,359.5866 | 0.134018 | -421.825835 | -421.817383 | -421.816438 | -421.860054 | 30.84 | O=CCC12CC1C(=O)C2 | O=CCC12CC(=O)C1C2 | false | CCCC12CC(C)C1C2 | O=C1CC2CC12 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
70,697 | 2.35204 | 1.87779 | 1.21245 | 3.5277 | 75.77 | -0.2324 | 0.0262 | 0.2586 | 1,055.2738 | 0.161921 | -419.238325 | -419.230234 | -419.22929 | -419.270585 | 31.785 | CC12NC1CCNC2=O | CC12NC1CCNC2=O | true | CC1CCCC2CC12C | O=C1NCCC2NC12 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
26,589 | 2.35637 | 1.87624 | 1.05191 | 3.0883 | 76.06 | -0.2088 | -0.0227 | 0.1861 | 1,078.4393 | 0.126646 | -434.157167 | -434.149038 | -434.148094 | -434.189606 | 30.904 | CC1=C(N)N=CNC1=O | Cc1c(N)nc[nH]c1=O | false | CC1CCCC(C)C1C | O=c1ccnc[nH]1 | 125.131 | 34.0071 | -0.33948 | 3 | 2 |
58,192 | 2.24047 | 1.24865 | 1.00889 | 4.7623 | 79.62 | -0.2417 | 0.025 | 0.2667 | 1,288.2844 | 0.181082 | -420.399498 | -420.389153 | -420.388209 | -420.435015 | 37.868 | CC(C(O)C#N)N(C)C | CC(C(O)C#N)N(C)C | true | CCC(C)C(C)C(C)C | 128.175 | 34.7688 | -0.17902 | 3 | 1 | |
12,468 | 3.30365 | 1.88957 | 1.26705 | 3.6547 | 71.9 | -0.2145 | -0.0513 | 0.1632 | 945.2866 | 0.144377 | -363.87791 | -363.870604 | -363.86966 | -363.909918 | 27.617 | O=C1CNCCC=C1 | O=C1C=CCCNC1 | false | CC1CCCCCC1 | O=C1C=CCCNC1 | 111.144 | 31.6337 | 0.105 | 2 | 1 |
15,253 | 2.8217 | 1.61199 | 1.4196 | 1.5591 | 74.25 | -0.2289 | -0.0335 | 0.1954 | 1,006.0204 | 0.163437 | -365.045391 | -365.03638 | -365.035436 | -365.078817 | 32.501 | CCN1C(C)C1C=O | CCN1C(C)C1C=O | true | CCC1C(C)C1CC | C1CN1 | 113.16 | 31.694 | 0.2779 | 2 | 0 |
13,430 | 3.75372 | 1.31418 | 1.15621 | 4.4303 | 72.42 | -0.2315 | 0.0334 | 0.2649 | 1,082.6346 | 0.152527 | -343.967308 | -343.958266 | -343.957322 | -344.001506 | 31.856 | CC1C(CC#N)N1C | CC1C(CC#N)N1C | true | CCCC1C(C)C1C | C1CN1 | 110.16 | 31.243 | 0.60258 | 2 | 0 |
95,743 | 2.80795 | 1.15394 | 0.85794 | 1.5081 | 87.58 | -0.2308 | -0.0228 | 0.208 | 1,337.6791 | 0.159399 | -385.879201 | -385.870448 | -385.869504 | -385.912423 | 33.981 | OC1CCCC(=C1)C#C | C#CC1=CC(O)CCC1 | false | CCC1CCCC(C)C1 | C1=CCCCC1 | 122.167 | 36.7738 | 1.0908 | 1 | 1 |
54,915 | 3.62453 | 0.94883 | 0.85869 | 4.302 | 76.37 | -0.2426 | 0.0306 | 0.2732 | 1,395.9432 | 0.169099 | -440.316222 | -440.306127 | -440.305183 | -440.352199 | 37.105 | CC1(O)CC(C1)C(N)=O | CC1(O)CC(C(N)=O)C1 | false | CC(C)C1CC(C)(C)C1 | C1CCC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
115,728 | 2.83308 | 1.15159 | 0.95116 | 2.7536 | 78.46 | -0.2426 | 0.0781 | 0.3207 | 1,322.5166 | 0.181819 | -424.185202 | -424.175919 | -424.174974 | -424.220029 | 33.717 | CCC1OCC1C1CO1 | CCC1OCC1C1CO1 | true | CCC1CCC1C1CC1 | C1OCC1C1CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
76,140 | 2.15493 | 1.26217 | 1.10388 | 1.8801 | 80.86 | -0.2378 | -0.0129 | 0.225 | 1,266.7223 | 0.178729 | -424.242569 | -424.231974 | -424.23103 | -424.27773 | 38.971 | CC1C(C(C)=O)C1(C)O | CC(=O)C1C(C)C1(C)O | false | CC(C)C1C(C)C1(C)C | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
6,090 | 4.08827 | 1.05116 | 0.94696 | 3.4448 | 72.24 | -0.2442 | 0.057 | 0.3012 | 1,301.574 | 0.176395 | -382.374149 | -382.364227 | -382.363283 | -382.4095 | 35.696 | CC(C)CNC(N)=O | CC(C)CNC(N)=O | true | CC(C)CCC(C)C | 116.164 | 32.4241 | 0.3107 | 1 | 2 | |
67,716 | 2.25108 | 2.02698 | 1.71234 | 2.6237 | 66.32 | -0.2221 | 0.0658 | 0.2879 | 890.7099 | 0.137418 | -458.932327 | -458.925319 | -458.924375 | -458.963476 | 28.149 | OC12C3OCC1COC23 | OC12C3COC1C2OC3 | false | CC12C3CCC1C2CC3 | C1OC2C3OCC1C23 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
55,907 | 3.98409 | 0.78902 | 0.71478 | 3.3899 | 72.19 | -0.2451 | -0.0419 | 0.2032 | 1,530.3122 | 0.134292 | -455.150076 | -455.140757 | -455.139813 | -455.185324 | 33.114 | NC(=O)CN1CC1C=O | NC(=O)CN1CC1C=O | true | CCC1CC1CC(C)C | C1CN1 | 128.131 | 30.6194 | -1.6452 | 3 | 1 |
70,864 | 2.64766 | 1.54285 | 1.16655 | 0.2685 | 90.66 | -0.2318 | 0.0946 | 0.3264 | 1,181.5265 | 0.204508 | -351.127694 | -351.118436 | -351.117492 | -351.160652 | 36.76 | CC12CC3(C)CC1(C)C23 | CC12CC3(C)C1C3(C)C2 | false | CC12CC3(C)C1C3(C)C2 | C1C2CC3C1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
7,200 | 4.90975 | 0.82982 | 0.74649 | 0.1862 | 76.84 | -0.2479 | 0.0897 | 0.3376 | 1,599.1812 | 0.197011 | -387.328702 | -387.318017 | -387.317073 | -387.365266 | 36.549 | CCOC(C)COC | CCOC(C)COC | true | CCCC(C)CCC | 118.176 | 32.964 | 1.0578 | 2 | 0 | |
14,356 | 4.52478 | 2.33703 | 2.064 | 1.5657 | 64.34 | -0.2552 | 0.0037 | 0.2589 | 691.1071 | 0.1217 | -362.583851 | -362.578526 | -362.577582 | -362.612917 | 22.446 | C1C2CC11N=COC21 | C1=NC23CC(C2)C3O1 | false | C1CC2C3CC2(C1)C3 | C1=NC23CC(C2)C3O1 | 109.128 | 28.82 | 0.5759 | 2 | 0 |
71,438 | 3.99155 | 1.37196 | 1.23466 | 4.0464 | 75.52 | -0.228 | 0.0289 | 0.2569 | 1,045.9861 | 0.149444 | -401.962742 | -401.955332 | -401.954388 | -401.994196 | 29.863 | CC12CC3C1C2NC3=O | CC12CC3C(=O)NC1C32 | false | CC1CC2C3C1CC23C | O=C1NC2C3CC1C32 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
97,990 | 5.60553 | 0.46258 | 0.44183 | 1.5371 | 82.42 | -0.2551 | 0.0151 | 0.2702 | 2,385.9735 | 0.131332 | -421.726587 | -421.715805 | -421.714861 | -421.764643 | 35.939 | OCC#CCOCC#C | C#CCOCC#CCO | false | CCCCCCCCC | 124.139 | 34.5138 | -0.3681 | 2 | 1 | |
47,282 | 3.20116 | 1.28267 | 0.96583 | 2.7806 | 74.19 | -0.2571 | -0.0834 | 0.1736 | 1,160.6456 | 0.126099 | -437.943348 | -437.935481 | -437.934537 | -437.976384 | 29.316 | O=C1CCNC(=O)C=C1 | O=C1C=CC(=O)NCC1 | false | CC1CCCC(C)CC1 | O=C1C=CC(=O)NCC1 | 125.127 | 31.7737 | -0.3684 | 2 | 1 |
67,913 | 2.50048 | 1.85997 | 1.36663 | 3.743 | 64.18 | -0.2377 | -0.0258 | 0.2119 | 933.0157 | 0.110446 | -457.705445 | -457.698041 | -457.697097 | -457.73718 | 29.015 | OC12CC(=O)C1C1OC21 | O=C1CC2(O)C3OC3C12 | false | CC1CC2(C)C3CC3C12 | O=C1CC2C3OC3C12 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
98,563 | 4.06026 | 0.93064 | 0.77366 | 4.2749 | 86.64 | -0.1993 | -0.0216 | 0.1777 | 1,493.2343 | 0.171314 | -403.187728 | -403.178356 | -403.177412 | -403.222636 | 33.896 | CCC(=O)C1=CNCC1 | CCC(=O)C1=CNCC1 | true | CCC(C)C1CCCC1 | C1=CNCC1 | 125.171 | 36.0007 | 0.8427 | 2 | 1 |
1,713 | 3.76522 | 2.49675 | 2.02387 | 2.0204 | 57.24 | -0.2418 | -0.029 | 0.2128 | 700.5223 | 0.123226 | -345.647032 | -345.639692 | -345.638747 | -345.678765 | 25.802 | CC1(CCO1)C=O | CC1(C=O)CCO1 | false | CCC1(C)CCC1 | C1COC1 | 100.117 | 25.038 | 0.3643 | 2 | 0 |
74,667 | 3.70255 | 1.55378 | 1.47703 | 1.4295 | 64.55 | -0.2242 | 0.0543 | 0.2785 | 908.644 | 0.114625 | -453.918517 | -453.911891 | -453.910946 | -453.949354 | 26.705 | NC1=NC2C3OC3C2O1 | NC1=NC2C(O1)C1OC21 | false | CC1CC2C(C1)C1CC21 | C1=NC2C(O1)C1OC21 | 126.115 | 28.9444 | -1.1505 | 4 | 1 |
55,655 | 3.19841 | 1.0366 | 0.94793 | 3.0166 | 68.85 | -0.2579 | -0.0317 | 0.2261 | 1,283.2011 | 0.143627 | -476.282535 | -476.272133 | -476.271189 | -476.31824 | 36.939 | CC(C)(OC(N)=O)C=O | CC(C)(C=O)OC(N)=O | false | CCC(C)(C)CC(C)C | 131.131 | 30.8114 | 0.0592 | 3 | 1 | |
64,296 | 2.27751 | 1.4932 | 1.13371 | 0.6582 | 93.35 | -0.2238 | -0.0143 | 0.2094 | 1,187.9224 | 0.181081 | -349.952766 | -349.94328 | -349.942336 | -349.986418 | 36.773 | CC1(C)CCC=C1C#C | C#CC1=CCCC1(C)C | false | CCC1CCCC1(C)C | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
121,126 | 3.8517 | 0.84478 | 0.79776 | 0.6868 | 76.05 | -0.255 | 0.0867 | 0.3417 | 1,542.473 | 0.181289 | -461.358774 | -461.349009 | -461.348065 | -461.394422 | 34.651 | COCC1COC(C)O1 | COCC1COC(C)O1 | true | CCCC1CCC(C)C1 | C1COCO1 | 132.159 | 32.163 | 0.3942 | 3 | 0 |
11,039 | 3.9806 | 1.67986 | 1.38896 | 1.7784 | 74.38 | -0.2501 | 0.0904 | 0.3405 | 978.2178 | 0.177266 | -349.018917 | -349.010913 | -349.009969 | -349.05072 | 31.103 | CC1CCC2(C)OC12 | CC1CCC2(C)OC12 | true | CC1CCC2(C)CC12 | C1CC2OC2C1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
40,061 | 3.24951 | 1.511 | 1.43099 | 0.604 | 73.66 | -0.246 | 0.0838 | 0.3298 | 984.7818 | 0.1617 | -423.016165 | -423.009238 | -423.008294 | -423.047339 | 28.577 | C1OC11CC2CC1CO2 | C1OC2CC1C1(CO1)C2 | false | C1CC2CC1CC21CC1 | C1OC2CC1C1(CO1)C2 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
37,365 | 2.94925 | 1.88724 | 1.65726 | 2.0825 | 69.06 | -0.2347 | 0.074 | 0.3087 | 876.1769 | 0.152274 | -439.056988 | -439.050751 | -439.049807 | -439.087202 | 26.696 | C1C2OCOC1C1NC21 | C1OC2CC(O1)C1NC21 | false | C1CC2CC(C1)C1CC21 | C1OC2CC(O1)C1NC21 | 127.143 | 29.9417 | -0.528 | 3 | 1 |
36,938 | 4.57739 | 0.79028 | 0.74103 | 2.3856 | 78.83 | -0.2408 | 0.0824 | 0.3232 | 1,570.9231 | 0.183141 | -424.206151 | -424.197148 | -424.196203 | -424.241649 | 32.32 | C(C1CO1)C1CCOC1 | C1CC(CC2CO2)CO1 | false | C1CCC(CC2CC2)C1 | C1CC(CC2CO2)CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
25,971 | 5.01015 | 1.01739 | 0.97331 | 2.9215 | 64.08 | -0.2434 | -0.0124 | 0.231 | 1,209.8119 | 0.100149 | -473.878636 | -473.870559 | -473.869615 | -473.912834 | 27.806 | CC(=O)OC1=CN=CO1 | CC(=O)Oc1cnco1 | false | CC(C)CC1CCCC1 | c1cocn1 | 127.099 | 27.812 | 0.5999 | 4 | 0 |
122,436 | 4.6271 | 0.59567 | 0.56992 | 2.7979 | 83.71 | -0.2551 | 0.079 | 0.3342 | 2,022.0879 | 0.20239 | -425.41559 | -425.404412 | -425.403468 | -425.452718 | 39.814 | CC1(C)OC1CCCO | CC1(C)OC1CCCO | true | CCCCC1CC1(C)C | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
87,360 | 2.14516 | 1.32608 | 0.94186 | 1.2658 | 64.49 | -0.267 | -0.0533 | 0.2137 | 1,210.8289 | 0.108338 | -494.901881 | -494.892664 | -494.89172 | -494.936472 | 32.017 | OC1CC1(OC=O)C=O | O=COC1(C=O)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 130.099 | 26.5678 | -1.1383 | 4 | 1 |
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