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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
127,864 | 2.52377 | 1.59282 | 0.98843 | 1.3467 | 83.88 | -0.213 | -0.0418 | 0.1712 | 1,170.3494 | 0.136519 | -414.173392 | -414.164757 | -414.163813 | -414.206804 | 31.482 | CN=C1C=NNN=C1C | CN=c1cn[nH]nc1C | false | CCC1CCCCC1C | N=c1cn[nH]nc1 | 124.147 | 32.6067 | -0.35638 | 3 | 1 |
69,291 | 3.90611 | 1.12287 | 0.98847 | 1.7117 | 83.92 | -0.2218 | -0.0199 | 0.2019 | 1,204.198 | 0.134882 | -384.654632 | -384.646457 | -384.645512 | -384.686937 | 32.387 | OC12CC1C(=CC2)C#C | C#CC1=CCC2(O)CC12 | false | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 120.151 | 34.5898 | 0.7007 | 1 | 1 |
43,444 | 3.01249 | 1.46993 | 1.06421 | 1.9063 | 69.14 | -0.2631 | -0.0227 | 0.2404 | 1,077.5651 | 0.113596 | -453.976858 | -453.969317 | -453.968372 | -454.00949 | 28.393 | N=C1CC2(CO2)C(=O)N1 | N=C1CC2(CO2)C(=O)N1 | true | CC1CC(C)C2(CC2)C1 | N=C1CC2(CO2)C(=O)N1 | 126.115 | 29.1694 | -0.74743 | 3 | 2 |
92,142 | 2.96266 | 1.76136 | 1.56664 | 1.6198 | 65.67 | -0.2272 | 0.0722 | 0.2994 | 899.2108 | 0.138275 | -458.946253 | -458.939485 | -458.93854 | -458.977555 | 27.437 | OC1CC2OC3C(O2)C13 | OC1CC2OC3C(O2)C13 | true | CC1CC2CC3C(C2)C13 | C1CC2C3OC1OC23 | 128.127 | 27.6478 | -0.5091 | 3 | 1 |
98,666 | 3.58093 | 1.01512 | 0.91002 | 5.2354 | 77.33 | -0.2361 | 0.0192 | 0.2553 | 1,353.5071 | 0.171267 | -440.310246 | -440.300851 | -440.299907 | -440.345304 | 34.42 | CNC(=O)C1CC(O)C1 | CNC(=O)C1CC(O)C1 | true | CCC(C)C1CC(C)C1 | C1CCC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
50,001 | 3.72003 | 1.0753 | 1.02147 | 3.1748 | 67.15 | -0.2627 | -0.0436 | 0.2192 | 1,169.8516 | 0.110136 | -457.69734 | -457.689696 | -457.688752 | -457.730013 | 28.377 | O=CC1OC11CC2OC12 | O=CC1OC12CC1OC12 | false | CCC1CC12CC1CC12 | C1OC12CC1OC12 | 126.111 | 26.946 | -0.506 | 3 | 0 |
72,165 | 2.3195 | 2.11266 | 1.65862 | 1.6391 | 80.55 | -0.2305 | 0.0841 | 0.3146 | 947.8178 | 0.185465 | -387.092016 | -387.084826 | -387.083881 | -387.123048 | 30.359 | CC12CC3OC1CCC23 | CC12CC3OC1CCC32 | false | CC12CC3CC1CCC32 | C1CC2C3CC2C1O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
105,384 | 2.64099 | 1.22105 | 0.98672 | 4.9098 | 76.75 | -0.2478 | 0.0132 | 0.261 | 1,265.8011 | 0.170104 | -440.29736 | -440.287724 | -440.286779 | -440.331882 | 35.681 | CC1CC1(CO)NC=O | CC1CC1(CO)NC=O | true | CCCC1(CC)CC1C | C1CC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
81,976 | 2.48355 | 1.45647 | 1.32693 | 1.8722 | 77.88 | -0.2362 | 0.0399 | 0.2761 | 1,064.6389 | 0.145399 | -401.860339 | -401.851374 | -401.85043 | -401.893401 | 34.493 | CC1(C#C)C(O)C2CN12 | C#CC1(C)C(O)C2CN21 | false | CCC1(C)C(C)C2CC21 | C1CN2CC12 | 123.155 | 33.7388 | -0.563 | 2 | 1 |
72,885 | 2.91143 | 1.41595 | 1.16517 | 1.8287 | 82.47 | -0.2553 | 0.0712 | 0.3265 | 1,144.6766 | 0.181946 | -387.050303 | -387.041835 | -387.040891 | -387.083639 | 33.246 | CC12CCC1C1(CO1)C2 | CC12CCC1C1(CO1)C2 | true | CC12CCC1C1(CC1)C2 | C1CC2C1CC21CO1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
91,416 | 2.46678 | 1.60305 | 1.25233 | 1.3698 | 84.16 | -0.2526 | 0.0723 | 0.325 | 1,115.5553 | 0.208482 | -388.288849 | -388.280489 | -388.279545 | -388.321192 | 34.263 | CC1C2CC(C2)CC1O | CC1C(O)CC2CC1C2 | false | CC1CC2CC(C2)C1C | C1CC2CC(C1)C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
101,704 | 3.37101 | 0.69792 | 0.64569 | 1.3356 | 89.94 | -0.2612 | 0.078 | 0.3393 | 1,860.1631 | 0.227207 | -389.480639 | -389.46946 | -389.468516 | -389.517591 | 40.832 | CC(CO)CC1CC1C | CC(CO)CC1CC1C | true | CCC(C)CC1CC1C | C1CC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
36,103 | 3.47874 | 1.22515 | 1.06788 | 1.4352 | 76.18 | -0.2317 | 0.0456 | 0.2774 | 1,150.6855 | 0.133957 | -384.575743 | -384.567784 | -384.56684 | -384.608502 | 31.21 | C#CCC12OC1C1CC21 | C#CCC12OC1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1C1OC21 | 120.151 | 32.651 | 0.797 | 1 | 0 |
86,048 | 3.52467 | 0.94051 | 0.92153 | 2.5466 | 79.23 | -0.2508 | -0.0337 | 0.2172 | 1,391.2654 | 0.18012 | -424.234981 | -424.225419 | -424.224475 | -424.269442 | 36.046 | CC1CC(O)(CC=O)C1 | CC1CC(O)(CC=O)C1 | true | CCCC1(C)CC(C)C1 | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
73,821 | 3.04787 | 1.49621 | 1.13947 | 2.2304 | 81.4 | -0.2127 | 0.009 | 0.2216 | 1,114.1209 | 0.158351 | -385.825418 | -385.817398 | -385.816454 | -385.85766 | 31.392 | CC1=C(C)C2C3OC2C13 | CC1=C(C)C2C3OC2C13 | true | CC1C(C)C2C3CC2C13 | C1=CC2C3OC2C13 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
38,229 | 3.14546 | 2.03688 | 1.71629 | 1.568 | 79.5 | -0.215 | 0.0586 | 0.2737 | 859.6778 | 0.161884 | -385.75613 | -385.750046 | -385.749102 | -385.785965 | 27.543 | C1C2CC11COC3C2C13 | C1OC2C3C4CC1(C4)C23 | false | C1CC23CC(C2)C2C1C23 | C1OC2C3C4CC1(C4)C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
42,441 | 2.87594 | 0.96304 | 0.79957 | 2.2781 | 71.98 | -0.2529 | 0.0082 | 0.2611 | 1,413.8754 | 0.122421 | -437.85199 | -437.842815 | -437.84187 | -437.887394 | 32.388 | O=C(NCC#C)C1CO1 | C#CCNC(=O)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 125.127 | 31.5827 | -0.8654 | 2 | 1 |
78,692 | 4.07656 | 1.21774 | 1.12323 | 1.4828 | 79.55 | -0.2094 | 0.0715 | 0.2809 | 1,164.4049 | 0.169212 | -403.047478 | -403.039048 | -403.038104 | -403.079737 | 33.685 | CN1C2C3C1C2C3(C)O | CN1C2C3C1C2C3(C)O | true | CC1C2C3C1C2C3(C)C | C1C2C3NC2C13 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
36,434 | 4.15887 | 0.94205 | 0.87427 | 4.2456 | 82.76 | -0.2795 | 0.0385 | 0.3181 | 1,363.8363 | 0.172351 | -366.004126 | -365.995781 | -365.994837 | -366.037925 | 31.603 | N#CCC1CC2CCC12 | N#CCC1CC2CCC12 | true | CCCC1CC2CCC12 | C1CC2CCC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
110,032 | 1.93382 | 1.71161 | 1.13489 | 4.0532 | 75.74 | -0.2377 | -0.0218 | 0.2158 | 1,153.9099 | 0.170766 | -440.300949 | -440.291898 | -440.290953 | -440.334877 | 33.792 | CN1CCC(=O)C1CO | CN1CCC(=O)C1CO | true | CCC1C(C)CCC1C | O=C1CCNC1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
128,957 | 8.00473 | 0.81429 | 0.74253 | 4.0308 | 61.13 | -0.2824 | -0.0464 | 0.236 | 1,373.1527 | 0.079024 | -464.960772 | -464.953324 | -464.952379 | -464.9941 | 25.311 | N#CCOC1=NNN=N1 | N#CCOc1nn[nH]n1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 125.091 | 25.2857 | -0.89792 | 5 | 1 |
61,520 | 3.28978 | 0.89088 | 0.8572 | 5.3574 | 79.53 | -0.2541 | 0.0413 | 0.2953 | 1,433.4494 | 0.168741 | -403.151001 | -403.14088 | -403.139936 | -403.18645 | 36.893 | CC(CC1(O)CC1)C#N | CC(C#N)CC1(O)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
116,266 | 2.23774 | 1.56597 | 1.08563 | 3.4098 | 70.65 | -0.2764 | 0.0073 | 0.2838 | 1,129.5006 | 0.148547 | -439.093761 | -439.084908 | -439.083964 | -439.12899 | 31.862 | OCC1CCOC1C#N | N#CC1OCCC1CO | false | CCC1CCCC1CC | C1CCOC1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
118,788 | 4.35298 | 0.74947 | 0.71948 | 4.7365 | 80.95 | -0.2767 | 0.0289 | 0.3056 | 1,593.2743 | 0.169457 | -403.152333 | -403.142226 | -403.141281 | -403.187699 | 36.432 | CC1(CCO)CC1C#N | CC1(CCO)CC1C#N | true | CCCC1(C)CC1CC | C1CC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
50,509 | 3.44643 | 0.96392 | 0.90163 | 2.7765 | 74.14 | -0.2482 | -0.0358 | 0.2124 | 1,318.7794 | 0.147819 | -439.128054 | -439.119192 | -439.118248 | -439.163271 | 30.876 | O=CC1CCN(C1)C=O | O=CC1CCN(C=O)C1 | false | CCC1CCC(CC)C1 | C1CCNC1 | 127.143 | 31.808 | -0.3364 | 2 | 0 |
4,642 | 6.68263 | 1.26253 | 1.06899 | 6.7056 | 72.26 | -0.2258 | -0.0039 | 0.2219 | 1,046.7888 | 0.10908 | -341.651497 | -341.644215 | -341.643271 | -341.68313 | 26.554 | CC1=CC(=CN1)C#N | Cc1cc(C#N)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 106.128 | 30.2447 | 1.1948 | 1 | 1 |
83,049 | 2.15432 | 1.82882 | 1.36272 | 2.147 | 79.7 | -0.2204 | 0.0107 | 0.2311 | 1,039.2037 | 0.171972 | -403.121921 | -403.113458 | -403.112514 | -403.154517 | 33.032 | CN1C2CC=CC(O)C12 | CN1C2CC=CC(O)C21 | false | CC1CCCC2C(C)C12 | C1=CCC2NC2C1 | 125.171 | 35.1028 | -0.0102 | 2 | 1 |
46,289 | 3.14476 | 1.31603 | 1.22415 | 3.3975 | 77.19 | -0.2445 | 0.0223 | 0.2668 | 1,085.1387 | 0.149204 | -401.983237 | -401.975303 | -401.974359 | -402.016256 | 29.995 | O=C1NCC11CC=CC1 | O=C1NCC12CC=CC2 | false | CC1CCC12CCCC2 | O=C1NCC12CC=CC2 | 123.155 | 33.8167 | 0.4526 | 1 | 1 |
24,414 | 3.52741 | 1.53045 | 1.10751 | 0.8648 | 74.22 | -0.2133 | 0.0201 | 0.2335 | 1,054.945 | 0.139197 | -421.859853 | -421.852989 | -421.852045 | -421.891119 | 27.236 | C1CC2=C(CO1)C=CO2 | c1cc2c(o1)CCOC2 | false | C1CCC2CCCC2C1 | c1cc2c(o1)CCOC2 | 124.139 | 32.068 | 1.3523 | 2 | 0 |
92,499 | 2.64158 | 1.34193 | 1.13347 | 1.2239 | 84.72 | -0.246 | 0.0733 | 0.3193 | 1,217.4802 | 0.206764 | -388.302933 | -388.294149 | -388.293204 | -388.335895 | 35.415 | CC1CC2CCC2(O)C1 | CC1CC2CCC2(O)C1 | true | CC1CC2CCC2(C)C1 | C1CC2CCC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
129,963 | 3.23971 | 1.48229 | 1.01788 | 3.3059 | 70.29 | -0.2068 | -0.0314 | 0.1755 | 1,079.1116 | 0.102779 | -466.228264 | -466.220347 | -466.219403 | -466.260204 | 30.714 | NC1=NC(=[NH2+])[N-]N=C1O | Nc1nc(=[NH2+])[n-]nc1O | false | CC1CCC(C)C(C)C1 | [NH2+]=c1nccn[n-]1 | 127.107 | 26.4896 | -3.6186 | 4 | 3 |
10,196 | 3.31614 | 1.18388 | 0.91559 | 2.693 | 69.69 | -0.2349 | 0.0129 | 0.2478 | 1,282.7533 | 0.152419 | -381.106669 | -381.097003 | -381.096059 | -381.141685 | 32.707 | CNCC(OC)C#N | CNCC(C#N)OC | false | CCCC(CC)CC | 114.148 | 30.3367 | -0.25562 | 3 | 1 | |
51,751 | 2.69335 | 1.0647 | 0.84598 | 3.6059 | 77.02 | -0.2604 | -0.035 | 0.2254 | 1,346.587 | 0.146984 | -401.962839 | -401.953801 | -401.952857 | -401.998043 | 31.903 | O=CCC1CCC1C#N | N#CC1CCC1CC=O | false | CCCC1CCC1CC | C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
99,207 | 5.04233 | 0.6664 | 0.5951 | 4.3517 | 70.72 | -0.256 | -0.0371 | 0.2189 | 1,808.7552 | 0.144357 | -476.274333 | -476.263801 | -476.262857 | -476.312697 | 35.395 | CC(=O)CNC(=O)CO | CC(=O)CNC(=O)CO | true | CCC(C)CCC(C)C | 131.131 | 30.7765 | -1.3161 | 3 | 2 | |
29,250 | 3.28523 | 1.44744 | 1.00608 | 4.2918 | 70.48 | -0.205 | -0.0329 | 0.1721 | 1,085.4794 | 0.102923 | -470.069108 | -470.061397 | -470.060453 | -470.101296 | 29.364 | NC1=CNC(=O)OC1=N | N=c1oc(=O)[nH]cc1N | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]c(=O)o1 | 127.103 | 29.5958 | -0.97043 | 4 | 3 |
27,119 | 3.34476 | 1.17574 | 0.91027 | 2.5965 | 65.81 | -0.2023 | -0.0091 | 0.1932 | 1,196.2712 | 0.101716 | -470.049245 | -470.040996 | -470.040051 | -470.082792 | 29.375 | NC1=C(NC=N1)OC=O | Nc1nc[nH]c1OC=O | false | CCCC1CCCC1C | c1c[nH]cn1 | 127.103 | 29.6921 | -0.4729 | 4 | 2 |
72,605 | 2.08724 | 1.86554 | 1.57999 | 1.4034 | 81.46 | -0.2344 | 0.0767 | 0.3112 | 1,013.9149 | 0.182439 | -387.059733 | -387.051282 | -387.050338 | -387.092036 | 34.112 | CC12CCC1(O)C1CC21 | CC12CCC1(O)C1CC12 | false | CC12CCC1(C)C1CC12 | C1CC2C1C1CC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
24,847 | 2.54339 | 1.80025 | 1.12945 | 2.4499 | 75.68 | -0.2516 | -0.1021 | 0.1495 | 1,016.6001 | 0.103884 | -429.05768 | -429.050375 | -429.04943 | -429.089976 | 27.239 | N=C1NC(=N)N=CN=C1 | N=c1cncnc(=N)[nH]1 | false | CC1CCCCC(C)C1 | N=c1cncnc(=N)[nH]1 | 123.119 | 28.0921 | -1.23636 | 4 | 3 |
41,007 | 3.06733 | 1.97737 | 1.48948 | 1.5143 | 79.07 | -0.236 | 0.0771 | 0.3131 | 921.3476 | 0.161861 | -385.805432 | -385.799126 | -385.798182 | -385.835667 | 27.473 | C1CC23C1OC1C2CC31 | C1CC23C1OC1C2CC13 | false | C1CC23C1CC1C2CC13 | C1CC23C1OC1C2CC13 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
89,713 | 2.72828 | 1.11845 | 1.09075 | 1.7388 | 85.99 | -0.2501 | 0.0757 | 0.3258 | 1,314.071 | 0.202972 | -388.283185 | -388.273127 | -388.272182 | -388.318023 | 38.207 | CC1CC2(C1)OC2(C)C | CC1CC2(C1)OC2(C)C | true | CC1CC2(C1)CC2(C)C | C1CC2(C1)CO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
111,688 | 2.47888 | 1.35696 | 1.17871 | 1.9347 | 78.3 | -0.2335 | 0.0652 | 0.2987 | 1,182.5473 | 0.182572 | -424.207103 | -424.198026 | -424.197082 | -424.241318 | 34.129 | CCC1C2OCC(O)C12 | CCC1C2OCC(O)C12 | true | CCC1C2CCC(C)C12 | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
104,857 | 1.9565 | 1.56719 | 1.07323 | 3.3289 | 74.3 | -0.2478 | 0.0562 | 0.304 | 1,208.2972 | 0.180632 | -461.338702 | -461.328583 | -461.327639 | -461.373907 | 37.097 | CCC1(CO)OCC1O | CCC1(CO)OCC1O | true | CCC1(CC)CCC1C | C1COC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
71,451 | 4.16212 | 1.44602 | 1.31465 | 4.9512 | 64.67 | -0.2498 | -0.0103 | 0.2395 | 965.3663 | 0.112783 | -457.752236 | -457.745355 | -457.744411 | -457.783398 | 26.948 | CC12OC3C1C2OC3=O | CC12OC3C(=O)OC1C32 | false | CC1CC2C3C1CC23C | O=C1OC2C3OC1C23 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
34,923 | 2.99658 | 1.64568 | 1.31929 | 6.3356 | 68 | -0.2611 | 0.0356 | 0.2967 | 951.9762 | 0.114464 | -416.767633 | -416.7608 | -416.759855 | -416.799049 | 26.579 | N#CC1C2NC2C2OC12 | N#CC1C2NC2C2OC12 | true | CCC1C2CC2C2CC12 | C1C2NC2C2OC12 | 122.127 | 28.4757 | -0.75242 | 3 | 1 |
35,728 | 2.42879 | 1.52972 | 1.09752 | 5.633 | 68.32 | -0.28 | -0.0034 | 0.2766 | 1,095.0289 | 0.124024 | -437.840321 | -437.83213 | -437.831185 | -437.874175 | 29.045 | N#CC1OCC1C1CO1 | N#CC1OCC1C1CO1 | true | CCC1CCC1C1CC1 | C1OCC1C1CO1 | 125.127 | 28.583 | -0.07622 | 3 | 0 |
103,181 | 2.09748 | 1.43158 | 1.13997 | 2.5497 | 78.32 | -0.2147 | 0.0678 | 0.2825 | 1,204.4077 | 0.192085 | -441.451746 | -441.441338 | -441.440393 | -441.486781 | 38.651 | CN1CC(O)C1(C)CO | CN1CC(O)C1(C)CO | true | CCC1(C)C(C)CC1C | C1CNC1 | 131.175 | 34.1276 | -0.9563 | 3 | 2 |
92,882 | 2.48663 | 1.32852 | 1.07048 | 2.157 | 80.51 | -0.2475 | 0.0123 | 0.2598 | 1,218.645 | 0.181722 | -424.243554 | -424.23418 | -424.233236 | -424.276956 | 36.639 | CC1(O)CC(O)CC=C1 | CC1(O)C=CCC(O)C1 | false | CC1CCCC(C)(C)C1 | C1=CCCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
94,777 | 3.98421 | 1.16814 | 1.02313 | 2.4319 | 70.22 | -0.2589 | -0.0456 | 0.2133 | 1,170.36 | 0.134435 | -458.958466 | -458.950189 | -458.949245 | -458.99147 | 30.477 | CC1OCC2(OC12)C=O | CC1OCC2(C=O)OC12 | false | CCC12CCC(C)C1C2 | C1OCC2OC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
2,725 | 8.01396 | 0.96114 | 0.90219 | 2.249 | 65.31 | -0.2596 | 0.0845 | 0.3441 | 1,311.4578 | 0.170138 | -348.047609 | -348.038588 | -348.037644 | -348.081975 | 30.883 | CCCOCCO | CCCOCCO | true | CCCCCCC | 104.149 | 28.1958 | 0.4053 | 2 | 1 | |
72,218 | 3.05582 | 1.59874 | 1.29969 | 0.1541 | 87.93 | -0.2576 | 0.0793 | 0.3369 | 1,085.6293 | 0.208515 | -351.154946 | -351.147144 | -351.1462 | -351.18691 | 32.374 | CC12CC3CCC(C1)C23 | CC12CC3CCC(C1)C32 | false | CC12CC3CCC(C1)C32 | C1CC2CC3CC1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
116,507 | 2.93275 | 1.20886 | 0.94461 | 0.606 | 75.73 | -0.2455 | 0.0867 | 0.3321 | 1,292.2527 | 0.182812 | -461.348484 | -461.339372 | -461.338427 | -461.38262 | 33.639 | COC1CCOCCO1 | COC1CCOCCO1 | true | CCC1CCCCCC1 | C1COCCOC1 | 132.159 | 32.185 | 0.3958 | 3 | 0 |
11,004 | 4.14801 | 1.76421 | 1.50564 | 4.7072 | 64.56 | -0.2597 | 0.012 | 0.2717 | 867.3385 | 0.131473 | -383.780383 | -383.773375 | -383.77243 | -383.811402 | 26.757 | CC12CC1C(=O)OC2 | CC12COC(=O)C1C2 | false | CC1CCC2(C)CC12 | O=C1OCC2CC12 | 112.128 | 27.173 | 0.5694 | 2 | 0 |
57,071 | 2.93545 | 1.18522 | 1.0156 | 2.5683 | 76.78 | -0.2497 | 0.021 | 0.2707 | 1,220.4009 | 0.157852 | -422.972664 | -422.963401 | -422.962457 | -423.006552 | 35.267 | OC(C#C)C1CCC1O | C#CC(O)C1CCC1O | false | CCC(C)C1CCC1C | C1CCC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
38,006 | 3.07142 | 2.22625 | 1.93254 | 1.8733 | 79.73 | -0.2141 | -0.0175 | 0.1966 | 806.5539 | 0.151346 | -364.70746 | -364.701728 | -364.700784 | -364.737072 | 25.434 | C1C2C=C3CC4C1N2C34 | C1=C2CC3C4CC1N4C23 | false | C1C2CC3C4CC1C4C23 | C1=C2CC3C4CC1N4C23 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
76,082 | 2.25708 | 1.41033 | 1.18933 | 7.1449 | 71.44 | -0.2371 | -0.0017 | 0.2354 | 1,103.2309 | 0.124791 | -434.092647 | -434.08358 | -434.082636 | -434.126527 | 33.208 | NC1C(C#N)C1C(N)=O | N#CC1C(N)C1C(N)=O | false | CCC1C(C)C1C(C)C | C1CC1 | 125.131 | 29.7628 | -1.43142 | 3 | 2 |
18,350 | 3.44585 | 2.12199 | 1.55992 | 2.0204 | 71.68 | -0.2393 | 0.0109 | 0.2502 | 858.622 | 0.155509 | -347.795621 | -347.788622 | -347.787678 | -347.826767 | 27.19 | CC1C=CC2OCC12 | CC1C=CC2OCC12 | true | CC1CCC2CCC12 | C1=CC2OCC2C1 | 110.156 | 31.534 | 1.2073 | 1 | 0 |
18,034 | 3.93295 | 1.95672 | 1.40911 | 1.7981 | 73.82 | -0.2336 | 0.0187 | 0.2524 | 894.7571 | 0.156395 | -347.793032 | -347.786371 | -347.785427 | -347.823628 | 26.519 | C1OC2CCCC=C12 | C1=C2COC2CCC1 | false | C1CCC2CCC2C1 | C1=C2COC2CCC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
21,206 | 6.81592 | 1.29283 | 1.1055 | 1.8567 | 68.16 | -0.1977 | 0.0288 | 0.2265 | 1,073.6703 | 0.132102 | -376.137588 | -376.129298 | -376.128353 | -376.171006 | 28.902 | CNC1=NNC(C)=N1 | CNc1n[nH]c(C)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 112.136 | 30.6664 | 0.15482 | 3 | 2 |
12,250 | 3.6215 | 1.50501 | 1.14548 | 2.2326 | 66.16 | -0.244 | 0.0324 | 0.2764 | 1,028.9426 | 0.141314 | -401.016758 | -401.008002 | -401.007058 | -401.050454 | 30.496 | CN1C(CO)CC1=O | CN1C(=O)CC1CO | false | CCC1CC(C)C1C | O=C1CCN1 | 115.132 | 28.2608 | -0.7906 | 2 | 1 |
68,370 | 2.95322 | 1.52699 | 1.20988 | 4.5316 | 74.91 | -0.2587 | 0.0128 | 0.2714 | 1,066.3821 | 0.160195 | -423.066792 | -423.059123 | -423.058179 | -423.098632 | 30.852 | CC12CC(C1)OC(=O)C2 | CC12CC(=O)OC(C1)C2 | false | CC1CC2CC(C)(C1)C2 | O=C1CC2CC(C2)O1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
62,207 | 2.20882 | 1.00654 | 0.96913 | 0.5906 | 75.3 | -0.2513 | 0.0202 | 0.2715 | 1,347.7618 | 0.131372 | -421.726946 | -421.716586 | -421.715642 | -421.76419 | 36.498 | OC(COCC#C)C#C | C#CCOCC(O)C#C | false | CCCCCC(C)CC | 124.139 | 34.4918 | -0.3697 | 2 | 1 | |
131,285 | 3.39922 | 1.1309 | 0.89634 | 2.706 | 63.7 | -0.25 | -0.0409 | 0.209 | 1,212.4725 | 0.101213 | -470.033918 | -470.025817 | -470.024873 | -470.068431 | 28.013 | OC1=NC=NN1CC=O | O=CCn1ncnc1O | false | CCCC1CCCC1C | c1nc[nH]n1 | 127.103 | 27.7508 | -0.8174 | 5 | 1 |
21,772 | 3.34892 | 2.53511 | 1.44287 | 5.5959 | 51.72 | -0.2817 | -0.079 | 0.2027 | 750.848 | 0.060965 | -450.610187 | -450.604025 | -450.603081 | -450.640858 | 22.133 | O=C1NC=NOC1=O | O=c1[nH]cnoc1=O | false | CC1CCCCC1C | O=c1[nH]cnoc1=O | 114.06 | 23.3937 | -1.2769 | 4 | 1 |
106,395 | 3.41691 | 1.37547 | 1.22209 | 2.3382 | 78.22 | -0.2263 | 0.073 | 0.2993 | 1,079.7946 | 0.172809 | -403.083503 | -403.075876 | -403.074932 | -403.115414 | 31.083 | OCC12CC(C1)N1CC21 | OCC12CC(C1)N1CC12 | false | CCC12CC(C1)C1CC12 | C1C2CC1N1CC21 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
84,747 | 2.11419 | 1.89048 | 1.20503 | 3.5165 | 73.63 | -0.2278 | -0.015 | 0.2128 | 1,054.3826 | 0.148888 | -439.138103 | -439.129797 | -439.128853 | -439.170706 | 32.242 | CC1C=CNC(=O)C1O | CC1C=CNC(=O)C1O | true | CC1CCCC(C)C1C | O=C1CCC=CN1 | 127.143 | 32.4535 | -0.3731 | 2 | 2 |
113,733 | 3.39124 | 0.87042 | 0.77806 | 4.2178 | 73.47 | -0.2818 | 0.0002 | 0.282 | 1,496.3727 | 0.145196 | -439.068814 | -439.058865 | -439.057921 | -439.104963 | 34.735 | CCC1OC1C(O)C#N | CCC1OC1C(O)C#N | true | CCC(C)C1CC1CC | C1CO1 | 127.143 | 30.5718 | 0.04828 | 3 | 1 |
105,091 | 2.79402 | 1.24091 | 1.07175 | 1.1774 | 74.81 | -0.2293 | 0.075 | 0.3043 | 1,204.7606 | 0.169758 | -440.221158 | -440.211957 | -440.211013 | -440.254968 | 34.684 | CN1CC1C1(CO)CO1 | CN1CC1C1(CO)CO1 | true | CCC1(C2CC2C)CC1 | C1NC1C1CO1 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
60,525 | 2.43381 | 1.167 | 0.99163 | 1.5543 | 88.53 | -0.2585 | 0.0824 | 0.3409 | 1,373.3713 | 0.226441 | -389.486189 | -389.475301 | -389.474356 | -389.521385 | 41.872 | CC(C)(C)C(O)C1CC1 | CC(C)(C)C(O)C1CC1 | true | CC(C1CC1)C(C)(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
99,672 | 1.98867 | 1.36846 | 0.85238 | 1.4307 | 85.23 | -0.2475 | 0.0391 | 0.2866 | 1,386.1429 | 0.180387 | -387.027224 | -387.017277 | -387.016332 | -387.062644 | 36.285 | COC(C#C)C1CCC1 | C#CC(OC)C1CCC1 | false | CCC(CC)C1CCC1 | C1CCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
99,920 | 2.3147 | 1.32542 | 1.03928 | 2.8815 | 75.69 | -0.2448 | 0.0109 | 0.2557 | 1,222.5082 | 0.158607 | -419.195146 | -419.1854 | -419.184456 | -419.229588 | 36.135 | NCC(O)(C#N)C1CC1 | N#CC(O)(CN)C1CC1 | false | CCC(C)(CC)C1CC1 | C1CC1 | 126.159 | 32.3412 | -0.39022 | 3 | 2 |
125,101 | 3.19433 | 1.35689 | 0.95801 | 5.8179 | 71.09 | -0.2333 | -0.022 | 0.2114 | 1,162.8708 | 0.113355 | -450.125382 | -450.117143 | -450.116199 | -450.159713 | 28.926 | CC1=C(NN=N1)OC=N | Cc1nn[nH]c1OC=N | false | CCCC1CCCC1C | c1c[nH]nn1 | 126.119 | 30.5314 | 0.09899 | 4 | 2 |
75,215 | 2.60585 | 1.49674 | 1.20368 | 1.1232 | 83.94 | -0.2269 | 0.0313 | 0.2581 | 1,135.2121 | 0.182515 | -387.100732 | -387.091999 | -387.091055 | -387.133914 | 34.219 | CC1=CCC2(O)CCC12 | CC1=CCC2(O)CCC12 | true | CC1CCC2(C)CCC12 | C1=CC2CCC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
123,041 | 4.50968 | 0.623 | 0.5877 | 2.9006 | 76.71 | -0.2552 | 0.0745 | 0.3297 | 1,905.9117 | 0.180791 | -461.323478 | -461.313207 | -461.312263 | -461.360202 | 36.671 | OCCOCC1CC1O | OCCOCC1CC1O | true | CCCCCC1CC1C | C1CC1 | 132.159 | 32.0186 | -0.6239 | 3 | 2 |
118,137 | 1.77219 | 1.55648 | 0.96286 | 1.4999 | 74.59 | -0.2273 | 0.0646 | 0.2919 | 1,284.0317 | 0.180996 | -461.319433 | -461.309342 | -461.308398 | -461.35518 | 36.971 | COCC(O)C1CC1O | COCC(O)C1CC1O | true | CCCC(C)C1CC1C | C1CC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
44,711 | 3.65787 | 1.25023 | 1.04796 | 1.311 | 68.76 | -0.2339 | -0.0393 | 0.1946 | 1,107.8493 | 0.123964 | -437.899268 | -437.891685 | -437.89074 | -437.932635 | 28.288 | O=C1CN2CC(=O)CC12 | O=C1CC2C(=O)CN2C1 | false | CC1CC2CC(C)C2C1 | O=C1CC2C(=O)CN2C1 | 125.127 | 29.992 | -0.7875 | 3 | 0 |
62,375 | 2.62009 | 1.87057 | 1.36721 | 2.1671 | 72.23 | -0.2572 | -0.0234 | 0.2338 | 947.7067 | 0.124159 | -400.711399 | -400.703929 | -400.702985 | -400.742976 | 29.407 | CC1(C#N)C2OC1C=C2 | CC1(C#N)C2C=CC1O2 | false | CCC1(C)C2CCC1C2 | C1=CC2CC1O2 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
44,562 | 3.14709 | 1.61799 | 1.44149 | 3.6301 | 71.75 | -0.2278 | 0.0194 | 0.2472 | 948.8153 | 0.139082 | -417.983381 | -417.976624 | -417.97568 | -418.014549 | 27.597 | N=C1OC2C3CC3NC12 | N=C1OC2C1NC1CC12 | false | CC1CC2C1CC1CC12 | N=C1OC2C1NC1CC12 | 124.143 | 31.4184 | -0.27723 | 3 | 2 |
11,011 | 4.22611 | 1.75775 | 1.48334 | 3.9787 | 64.87 | -0.2427 | 0.0146 | 0.2573 | 868.9384 | 0.132381 | -379.945345 | -379.938168 | -379.937224 | -379.976535 | 27.336 | CC12CNC(=O)C1N2 | CC12CNC(=O)C1N2 | true | CC1CCC2(C)CC12 | O=C1NCC2NC12 | 112.132 | 28.3384 | -1.1533 | 2 | 2 |
10,012 | 3.53701 | 1.35009 | 0.99018 | 3.645 | 60.95 | -0.2975 | -0.0821 | 0.2154 | 1,085.374 | 0.081358 | -414.681414 | -414.673109 | -414.672164 | -414.714991 | 27.143 | CN=C(OC=O)C#N | CN=C(C#N)OC=O | false | CCCC(CC)CC | 112.088 | 26.121 | -0.28872 | 4 | 0 | |
101,414 | 3.10251 | 1.01992 | 0.9266 | 1.857 | 80.43 | -0.2164 | 0.0228 | 0.2392 | 1,374.5861 | 0.181997 | -420.387334 | -420.377554 | -420.37661 | -420.42261 | 35.43 | CCN(C)C1COC1=N | CCN(C)C1COC1=N | true | CCC(C)C1CCC1C | N=C1CCO1 | 128.175 | 35.7707 | 0.31417 | 3 | 1 |
112,475 | 2.45992 | 1.41082 | 0.98702 | 2.5132 | 75.54 | -0.2553 | 0.0008 | 0.2561 | 1,199.3333 | 0.148243 | -439.097804 | -439.089204 | -439.08826 | -439.132489 | 31.733 | OCC1OC(=N)CC=C1 | N=C1CC=CC(CO)O1 | false | CCC1CCCC(C)C1 | N=C1CC=CCO1 | 127.143 | 33.4425 | 0.30107 | 3 | 2 |
81,949 | 2.43221 | 1.80107 | 1.2055 | 3.3704 | 67.2 | -0.2607 | -0.0335 | 0.2272 | 1,029.9627 | 0.134927 | -458.969855 | -458.96162 | -458.960676 | -459.002612 | 31.023 | CC1C2OC2C(O)C1=O | CC1C(=O)C(O)C2OC12 | false | CC1C(C)C2CC2C1C | O=C1CC2OC2C1 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
27,767 | 2.14863 | 1.97557 | 1.04286 | 1.7583 | 69.24 | -0.1782 | 0.0631 | 0.2413 | 1,074.4401 | 0.11431 | -453.94631 | -453.938542 | -453.937597 | -453.979705 | 28.847 | OC1=NC(O)=C2CCN12 | Oc1nc(O)n2c1CC2 | false | CC1CC(C)C2CCC12 | c1ncn2c1CC2 | 126.115 | 29.2606 | -0.1496 | 4 | 2 |
71,865 | 3.07001 | 1.71026 | 1.36965 | 5.225 | 68.07 | -0.2727 | 0.0087 | 0.2813 | 952.2403 | 0.125133 | -437.889006 | -437.882035 | -437.881091 | -437.920262 | 27.487 | CC12CC3OC(=O)N1C23 | CC12CC3OC(=O)N1C32 | false | CC1CC2CC3(C)C1C23 | O=C1OC2CC3C2N13 | 125.127 | 28.918 | 0.3518 | 2 | 0 |
18,472 | 3.40645 | 1.52528 | 1.34157 | 2.1508 | 70.78 | -0.2339 | 0.068 | 0.3019 | 1,002.3623 | 0.165781 | -365.004403 | -364.996203 | -364.995259 | -365.037065 | 30.752 | CC1CN2C(CO)C12 | CC1CN2C(CO)C12 | true | CCC1C2CC(C)C12 | C1CN2CC12 | 113.16 | 30.5318 | -0.3188 | 2 | 1 |
119,698 | 4.48283 | 0.90953 | 0.89029 | 2.0841 | 78.34 | -0.2211 | 0.0764 | 0.2975 | 1,370.9075 | 0.171539 | -403.061429 | -403.053073 | -403.052128 | -403.094945 | 31.891 | OCCC12CN3CC1C23 | OCCC12CN3CC1C32 | false | CCCC12CC3CC1C32 | C1C2C3CN1C23 | 125.171 | 32.9868 | -0.3172 | 2 | 1 |
116,165 | 3.02331 | 1.0988 | 0.8556 | 1.5573 | 82.94 | -0.2551 | 0.0941 | 0.3492 | 1,440.9834 | 0.205726 | -425.451516 | -425.442005 | -425.441061 | -425.485683 | 36.145 | CCC1OCCC(C)O1 | CCC1OCCC(C)O1 | true | CCC1CCCC(C)C1 | C1COCOC1 | 130.187 | 35.195 | 1.5479 | 2 | 0 |
30,018 | 3.21632 | 1.66581 | 1.11821 | 2.2099 | 71.93 | -0.1685 | 0.0419 | 0.2104 | 1,040.895 | 0.125671 | -437.877606 | -437.869833 | -437.868889 | -437.91012 | 28.648 | CN1C=CC2=C1OCO2 | Cn1ccc2c1OCO2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)OCO2 | 125.127 | 31.536 | 0.7538 | 3 | 0 |
91,009 | 4.33389 | 1.41131 | 1.24715 | 1.2251 | 71.41 | -0.2416 | 0.077 | 0.3186 | 1,027.0895 | 0.149568 | -439.019235 | -439.012314 | -439.01137 | -439.050332 | 28.212 | CC1OC2C3NC2C3O1 | CC1OC2C3NC2C3O1 | true | CC1CC2C3CC2C3C1 | C1OC2C3NC2C3O1 | 127.143 | 29.9197 | -0.5296 | 3 | 1 |
68,353 | 2.90589 | 1.77354 | 1.32585 | 1.5324 | 82.03 | -0.2197 | -0.0432 | 0.1764 | 1,007.4912 | 0.160753 | -385.885486 | -385.878038 | -385.877094 | -385.916728 | 30.735 | CC12CC(O1)C=CC=C2 | CC12C=CC=CC(C1)O2 | false | CC12CCCCC(C1)C2 | C1=CC2CC(C=C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
92,379 | 2.12986 | 1.66144 | 1.25319 | 3.4169 | 80.33 | -0.2436 | 0.0105 | 0.2541 | 1,094.2777 | 0.160497 | -382.052328 | -382.04396 | -382.043015 | -382.085168 | 32.099 | CC1CC2CNC12C#N | CC1CC2CNC12C#N | true | CCC12CCC1CC2C | C1CC2NCC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
6,087 | 4.36088 | 0.87271 | 0.76693 | 2.5631 | 79.26 | -0.2414 | -0.0069 | 0.2346 | 1,551.9028 | 0.196729 | -350.242898 | -350.232322 | -350.231378 | -350.279945 | 36.926 | CC(C)CCC(C)=O | CC(=O)CCC(C)C | false | CC(C)CCC(C)C | 114.188 | 34.753 | 2.0116 | 1 | 0 | |
32,633 | 2.93543 | 1.27031 | 0.96494 | 3.1293 | 78.86 | -0.187 | 0.0342 | 0.2212 | 1,250.6561 | 0.159553 | -419.258318 | -419.248948 | -419.248004 | -419.29257 | 34.164 | CCN1C=NC(O)=C1C | CCn1cnc(O)c1C | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 126.159 | 34.3028 | 0.91702 | 3 | 1 |
15,750 | 6.92588 | 1.07058 | 0.99179 | 1.4764 | 62.95 | -0.2697 | -0.0356 | 0.2341 | 1,139.5219 | 0.107275 | -415.86041 | -415.85271 | -415.851766 | -415.893275 | 26.504 | N=COC(=O)C1CN1 | N=COC(=O)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 114.104 | 26.6664 | -0.89153 | 4 | 2 |
100,301 | 1.83045 | 1.40437 | 1.08554 | 1.9661 | 84.59 | -0.2474 | 0.0716 | 0.3189 | 1,322.6496 | 0.225815 | -426.62067 | -426.609132 | -426.608188 | -426.656761 | 42.996 | COC(C)(CO)C(C)C | COC(C)(CO)C(C)C | true | CCC(C)(CC)C(C)C | 132.203 | 37.3378 | 1.0398 | 2 | 1 | |
119,824 | 4.81752 | 0.74377 | 0.6745 | 2.8857 | 75.87 | -0.2103 | -0.0007 | 0.2096 | 1,613.038 | 0.147336 | -439.12785 | -439.118672 | -439.117728 | -439.162653 | 33.109 | OCCC1=CNC(=O)C1 | O=C1CC(CCO)=CN1 | false | CCCC1CCC(C)C1 | O=C1CC=CN1 | 127.143 | 32.5455 | -0.2274 | 2 | 2 |
108,965 | 3.80351 | 1.25701 | 1.15095 | 1.3703 | 80.58 | -0.2183 | 0.0068 | 0.2251 | 1,143.4079 | 0.159855 | -385.849112 | -385.841468 | -385.840524 | -385.881546 | 30.254 | CCC1=CC2C3OC1C23 | CCC1=CC2C3OC1C23 | true | CCC1CC2C3CC1C23 | C1=CC2C3OC1C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
10,223 | 3.18852 | 1.14897 | 0.89955 | 1.278 | 76.33 | -0.2408 | 0.0879 | 0.3287 | 1,366.3997 | 0.197318 | -387.323778 | -387.313155 | -387.312211 | -387.359818 | 36.466 | CCC(COC)OC | CCC(COC)OC | true | CCCC(CC)CC | 118.176 | 32.964 | 1.0578 | 2 | 0 | |
50,743 | 2.80172 | 1.36297 | 0.9819 | 4.8797 | 69.37 | -0.2417 | -0.0349 | 0.2069 | 1,174.6856 | 0.134849 | -458.986591 | -458.978114 | -458.977169 | -459.02064 | 30.479 | O=CC1OCCCC1=O | O=CC1OCCCC1=O | true | CCC1CCCCC1C | O=C1CCCOC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
25,181 | 3.18193 | 1.56887 | 1.05078 | 6.185 | 69.39 | -0.2778 | -0.1226 | 0.1552 | 1,009.367 | 0.066639 | -451.590161 | -451.583295 | -451.582351 | -451.621914 | 24.798 | O=C1OC=CN=C1C#N | N#Cc1nccoc1=O | false | CCC1CCCCC1C | O=c1cncco1 | 122.083 | 27.488 | -0.09352 | 4 | 0 |
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