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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
61,098 | 2.4169 | 1.24322 | 1.03683 | 4.3136 | 75.27 | -0.2939 | -0.0171 | 0.2768 | 1,181.2298 | 0.10984 | -379.657196 | -379.647622 | -379.646678 | -379.691603 | 33.946 | CC(CC#C)(C#N)C#N | C#CCC(C)(C#N)C#N | false | CCCC(C)(CC)CC | 118.139 | 32.783 | 1.06316 | 2 | 0 | |
57,034 | 2.54012 | 1.33041 | 0.91539 | 1.969 | 71.59 | -0.2647 | 0.0193 | 0.2841 | 1,217.6528 | 0.122489 | -437.834732 | -437.825726 | -437.824781 | -437.869036 | 32.522 | OC(C#C)C1COC1=N | C#CC(O)C1COC1=N | false | CCC(C)C1CCC1C | N=C1CCO1 | 125.127 | 32.0085 | -0.39583 | 3 | 2 |
41,691 | 3.01288 | 1.8256 | 1.5163 | 0.1172 | 77.12 | -0.208 | 0.0736 | 0.2816 | 944.2293 | 0.174462 | -403.095521 | -403.088823 | -403.087879 | -403.126266 | 28.539 | C1CC2C1OC1CN2C1 | C1CC2C1OC1CN2C1 | true | C1CC2C1CC1CC2C1 | C1CC2C1OC1CN2C1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
66,263 | 2.01676 | 1.62798 | 1.40866 | 1.5724 | 74.29 | -0.2419 | -0.0355 | 0.2064 | 1,044.2611 | 0.133746 | -421.810014 | -421.801119 | -421.800175 | -421.843482 | 32.962 | CC1(COCC1=O)C#C | C#CC1(C)COCC1=O | false | CCC1(C)CCCC1C | O=C1CCOC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
131,540 | 3.1162 | 1.57867 | 1.11036 | 3.0886 | 67.69 | -0.2163 | 0.0031 | 0.2193 | 1,027.1832 | 0.114918 | -453.922251 | -453.915022 | -453.914078 | -453.954476 | 27.514 | OC1CNC2=C1C=NO2 | OC1CNc2oncc21 | false | CC1CCC2CCCC12 | c1noc2c1CCN2 | 126.115 | 29.9525 | 0.1335 | 4 | 2 |
131,571 | 7.27923 | 0.64654 | 0.59601 | 3.1486 | 77.61 | -0.2311 | -0.0092 | 0.2219 | 1,745.2209 | 0.101492 | -432.824543 | -432.816117 | -432.815173 | -432.860453 | 28.89 | OCC#CC1=CNN=N1 | OCC#Cc1c[nH]nn1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 123.115 | 30.3465 | -0.8515 | 3 | 2 |
5,898 | 3.03796 | 1.22842 | 1.07517 | 4.8986 | 74.08 | -0.2565 | 0.0115 | 0.268 | 1,179.0254 | 0.128279 | -342.765902 | -342.75618 | -342.755236 | -342.801382 | 33.391 | CC#CC(C)(N)C#N | CC#CC(C)(N)C#N | true | CCCC(C)(C)CC | 108.144 | 31.6554 | 0.25068 | 2 | 1 | |
128,121 | 2.91041 | 1.19543 | 0.86677 | 5.3261 | 72.98 | -0.1958 | 0.0092 | 0.205 | 1,304.1912 | 0.13689 | -451.307121 | -451.297964 | -451.29702 | -451.341968 | 32.162 | CNC1=C(CO)NN=N1 | CNc1nn[nH]c1CO | false | CCC1CCCC1CC | c1c[nH]nn1 | 128.135 | 31.8522 | -0.6613 | 4 | 3 |
100,547 | 3.58402 | 0.84513 | 0.77915 | 2.4716 | 87.43 | -0.2376 | -0.0089 | 0.2287 | 1,605.8695 | 0.203998 | -388.310694 | -388.300139 | -388.299195 | -388.347192 | 38.18 | CCC(C)C(=O)C1CC1 | CCC(C)C(=O)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
48,089 | 3.14667 | 1.29094 | 0.97177 | 3.3091 | 77.05 | -0.2376 | -0.0644 | 0.1733 | 1,193.0164 | 0.135593 | -417.966506 | -417.958364 | -417.95742 | -417.999683 | 30.137 | N=C(C=O)N1C2CCC12 | N=C(C=O)N1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2NC12 | 124.143 | 32.4397 | 0.00917 | 2 | 1 |
6,408 | 5.09226 | 1.03877 | 0.90453 | 7.0042 | 61.31 | -0.251 | 0.028 | 0.279 | 1,236.1378 | 0.142414 | -438.170241 | -438.161641 | -438.160696 | -438.203795 | 31.187 | [NH3+]CC(O)CC([O-])=O | [NH3+]CC(O)CC(=O)[O-] | false | CCC(C)CC(C)C | 119.12 | 23.3859 | -3.2708 | 3 | 2 | |
62,059 | 4.23594 | 0.68224 | 0.61185 | 0.9426 | 82.61 | -0.2335 | 0.0321 | 0.2656 | 1,803.6586 | 0.168464 | -403.072274 | -403.062224 | -403.06128 | -403.108088 | 36.505 | OC(CCN1CC1)C#C | C#CC(O)CCN1CC1 | false | CCC(C)CCC1CC1 | C1CN1 | 125.171 | 35.8968 | -0.3138 | 2 | 1 |
77,679 | 1.76254 | 1.67232 | 1.64065 | 1.8862 | 78.31 | -0.2275 | 0.0764 | 0.3039 | 1,077.4778 | 0.181112 | -424.219639 | -424.210152 | -424.209208 | -424.253225 | 36.058 | CC1C2(O)CCOC12C | CC1C2(O)CCOC12C | true | CC1C2(C)CCCC12C | C1CC2CC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
119,542 | 3.17478 | 1.07896 | 0.89049 | 3.584 | 72.65 | -0.2345 | 0.0018 | 0.2363 | 1,333.5176 | 0.146982 | -439.071244 | -439.062512 | -439.061568 | -439.105317 | 32.104 | CCNC12CC1OC2=O | CCNC12CC1OC2=O | true | CCCC12CC1CC2C | O=C1OC2CC12 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
85,557 | 2.84094 | 1.34806 | 1.01618 | 3.5168 | 79.48 | -0.2057 | 0.0172 | 0.223 | 1,202.9415 | 0.160532 | -419.275982 | -419.266974 | -419.26603 | -419.309743 | 33.938 | CC1NC(=O)NC=C1C | CC1=CNC(=O)NC1C | false | CC1CCC(C)C(C)C1 | O=C1NC=CCN1 | 126.159 | 34.8864 | 0.5915 | 1 | 2 |
108,658 | 2.31752 | 1.58067 | 0.96018 | 3.9545 | 75.97 | -0.2045 | 0.0032 | 0.2077 | 1,177.1719 | 0.137099 | -455.169863 | -455.161115 | -455.160171 | -455.203353 | 32.548 | NC1=C(CO)C(=N)OC1 | N=C1OCC(N)=C1CO | false | CCC1C(C)CCC1C | N=C1C=CCO1 | 128.131 | 31.9779 | -0.80103 | 4 | 3 |
56,924 | 2.21264 | 1.25353 | 0.95456 | 4.6593 | 78.77 | -0.27 | 0.0121 | 0.2821 | 1,267.8964 | 0.134495 | -380.822577 | -380.81326 | -380.812316 | -380.857167 | 33.858 | CC(C#C)C1NC1C#N | C#CC(C)C1NC1C#N | false | CCC(C)C1CC1CC | C1CN1 | 120.155 | 34.3217 | 0.11968 | 2 | 1 |
11,934 | 3.2788 | 1.8279 | 1.48849 | 4.2714 | 67.68 | -0.2448 | 0.0189 | 0.2637 | 871.2253 | 0.118902 | -362.648614 | -362.641226 | -362.640282 | -362.680096 | 27.805 | OC12CC1(CC2)C#N | N#CC12CCC1(O)C2 | false | CCC12CCC1(C)C2 | C1CC2CC12 | 109.128 | 26.8468 | 0.42498 | 2 | 1 |
240 | 9.27563 | 2.24606 | 1.83479 | 4.0954 | 45.3 | -0.2723 | -0.0251 | 0.2472 | 632.4706 | 0.083113 | -322.460671 | -322.454075 | -322.45313 | -322.491611 | 21.35 | CC(=N)OC=O | CC(=N)OC=O | true | CCCC(C)C | 87.078 | 20.5497 | 0.15657 | 3 | 1 | |
120,566 | 3.1976 | 0.90159 | 0.82715 | 1.5931 | 83.26 | -0.2354 | 0.0399 | 0.2753 | 1,468.7652 | 0.16791 | -403.076465 | -403.066272 | -403.065328 | -403.112025 | 37.503 | CC1(CN1CCO)C#C | C#CC1(C)CN1CCO | false | CCCC1CC1(C)CC | C1CN1 | 125.171 | 35.8968 | -0.3138 | 2 | 1 |
85,907 | 2.64322 | 1.36767 | 1.20174 | 1.9655 | 81.32 | -0.2325 | 0.0742 | 0.3067 | 1,170.7856 | 0.194266 | -404.342693 | -404.333582 | -404.332638 | -404.37567 | 36.254 | CC1CC(C)(O)C2NC12 | CC1CC(C)(O)C2NC12 | true | CC1CC(C)(C)C2CC12 | C1CC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
75,871 | 3.2583 | 1.29507 | 0.97239 | 4.874 | 68.95 | -0.249 | -0.0658 | 0.1832 | 1,125.5766 | 0.100462 | -473.869398 | -473.861239 | -473.860294 | -473.902549 | 29.285 | OC1C(=O)NC=C1C=O | O=CC1=CNC(=O)C1O | false | CCC1CCC(C)C1C | O=C1CC=CN1 | 127.099 | 28.2965 | -1.4401 | 3 | 2 |
28,807 | 3.12316 | 1.37858 | 1.0476 | 5.1251 | 82.81 | -0.246 | -0.0748 | 0.1712 | 1,136.4961 | 0.125035 | -400.793148 | -400.7853 | -400.784355 | -400.82568 | 29.354 | CC1=CC=CC(=O)N=C1 | Cc1cccc(=O)nc1 | false | CC1CCCC(C)CC1 | O=c1cccccn1 | 121.139 | 35.244 | 0.75022 | 2 | 0 |
29,481 | 3.204 | 1.63759 | 1.09103 | 0.1477 | 82.59 | -0.1687 | 0.0393 | 0.208 | 1,075.8164 | 0.138803 | -380.924769 | -380.916886 | -380.915941 | -380.956733 | 30.638 | CC1=CNC2=C1NC=C2 | Cc1c[nH]c2cc[nH]c12 | false | CC1CCC2CCCC12 | c1cc2[nH]ccc2[nH]1 | 120.155 | 37.3864 | 1.80442 | 0 | 2 |
3,218 | 3.31714 | 3.16337 | 2.14271 | 1.7727 | 63.15 | -0.2492 | 0.0931 | 0.3422 | 692.4617 | 0.14783 | -309.685045 | -309.678039 | -309.677095 | -309.715562 | 26.607 | CC1C2OC2C1C | CC1C(C)C2OC12 | false | CC1C(C)C2CC12 | C1CC2OC12 | 98.145 | 26.989 | 1.0396 | 1 | 0 |
28,650 | 5.95051 | 1.0402 | 0.88583 | 2.6653 | 86.66 | -0.2173 | -0.0444 | 0.1729 | 1,228.6563 | 0.102132 | -395.752267 | -395.744619 | -395.743675 | -395.78422 | 29.44 | NC1=CN=C(C=N1)C#C | C#Cc1cnc(N)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 119.127 | 34.3794 | 0.0401 | 3 | 1 |
128,073 | 4.44449 | 1.05287 | 0.85582 | 4.2413 | 73.91 | -0.2387 | -0.0124 | 0.2263 | 1,302.3549 | 0.126626 | -434.125002 | -434.116588 | -434.115644 | -434.158856 | 29.908 | CNC(=O)C1=NNC=C1 | CNC(=O)c1cc[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 125.131 | 31.9779 | -0.2307 | 2 | 2 |
19,755 | 3.85246 | 2.27957 | 2.20744 | 1.8098 | 61.4 | -0.2388 | 0.0909 | 0.3297 | 713.7225 | 0.132725 | -383.728302 | -383.722415 | -383.721471 | -383.758013 | 24.126 | CC1C2C3OC1OC23 | CC1C2OC3C(O2)C13 | false | CC1C2CC3C(C2)C13 | C1C2OC3C1C3O2 | 112.128 | 26.188 | 0.376 | 2 | 0 |
24,027 | 4.51893 | 1.08951 | 0.88256 | 0.5179 | 79.21 | -0.2463 | -0.0516 | 0.1947 | 1,240.8333 | 0.11354 | -379.684188 | -379.676497 | -379.675552 | -379.717609 | 28.418 | C#CCC1=CN=CC=N1 | C#CCc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 118.139 | 34.569 | 0.6523 | 2 | 0 |
78,985 | 2.61339 | 1.8898 | 1.44524 | 0.1495 | 85.21 | -0.2312 | 0.0915 | 0.3227 | 1,006.006 | 0.183054 | -349.891002 | -349.883274 | -349.88233 | -349.922551 | 31.914 | CC1C2C3C4C3C2(C)C14 | CC1C2C3C4C1C2(C)C34 | false | CC1C2C3C4C1C2(C)C34 | C1C2C3C1C1C2C31 | 120.195 | 34.721 | 1.7642 | 0 | 0 |
122,605 | 3.78912 | 0.75855 | 0.66167 | 1.7437 | 77.52 | -0.2515 | 0.025 | 0.2765 | 1,698.8495 | 0.170146 | -440.271507 | -440.261825 | -440.26088 | -440.307306 | 33.874 | COCCC1COC1=N | COCCC1COC1=N | true | CCCCC1CCC1C | N=C1CCO1 | 129.159 | 33.6617 | 0.64657 | 3 | 1 |
12,545 | 3.53821 | 1.9649 | 1.34181 | 1.6312 | 66.31 | -0.2435 | 0.0164 | 0.26 | 916.1128 | 0.143111 | -401.007644 | -401.000186 | -400.999241 | -401.039431 | 27.815 | CC1OCCN=CO1 | CC1OC=NCCO1 | false | CC1CCCCCC1 | C1=NCCOCO1 | 115.132 | 29.858 | 0.4075 | 3 | 0 |
112,240 | 2.20051 | 1.38626 | 0.90889 | 5.4721 | 80.58 | -0.2467 | -0.0184 | 0.2283 | 1,299.5162 | 0.158804 | -419.235771 | -419.226469 | -419.225525 | -419.270439 | 33.457 | CCC1CC(=O)N1C=N | CCC1CC(=O)N1C=N | true | CCC1CC(C)C1CC | O=C1CCN1 | 126.159 | 34.3257 | 0.60437 | 2 | 1 |
16,442 | 4.12346 | 1.911 | 1.71806 | 1.7834 | 70.82 | -0.2384 | 0.0708 | 0.3093 | 837.7956 | 0.154526 | -347.745384 | -347.738523 | -347.737579 | -347.77598 | 27.497 | CC12CC1C1COC21 | CC12CC1C1COC12 | false | CC12CC1C1CCC12 | C1OC2C1C1CC12 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
111,380 | 2.35111 | 1.44939 | 1.07669 | 2.8859 | 71.56 | -0.2652 | 0.0122 | 0.2774 | 1,128.5018 | 0.136656 | -417.961551 | -417.953238 | -417.952294 | -417.994849 | 30.795 | OCC1C(C#N)C2CN12 | N#CC1C(CO)N2CC12 | false | CCC1C(CC)C2CC12 | C1CN2CC12 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
76,358 | 2.01549 | 1.43612 | 1.19265 | 3.5271 | 77.16 | -0.256 | 0.0083 | 0.2644 | 1,129.5155 | 0.121295 | -400.710767 | -400.701177 | -400.700233 | -400.744873 | 34.766 | CC1C(O)C1(C#C)C#N | C#CC1(C#N)C(C)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 121.139 | 32.0498 | 0.14018 | 2 | 1 |
52,691 | 2.87896 | 0.86178 | 0.69264 | 1.9181 | 88.05 | -0.2456 | 0.0394 | 0.285 | 1,677.2514 | 0.180783 | -387.053182 | -387.042728 | -387.041784 | -387.090215 | 36.864 | CC#CC(O)C1CCC1 | CC#CC(O)C1CCC1 | true | CCCC(C)C1CCC1 | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
122,866 | 6.90587 | 0.50275 | 0.47529 | 2.2079 | 73.24 | -0.2454 | 0.0162 | 0.2616 | 2,253.062 | 0.168973 | -477.441818 | -477.430605 | -477.42966 | -477.480756 | 37.266 | NCC(=O)OCCCO | NCC(=O)OCCCO | true | CCCCCC(C)CC | 133.147 | 31.7162 | -1.1293 | 4 | 2 | |
102,622 | 1.82683 | 1.20027 | 0.91175 | 2.3599 | 79.85 | -0.2524 | 0.0255 | 0.2779 | 1,437.5764 | 0.191767 | -441.501666 | -441.49059 | -441.489646 | -441.538758 | 39.113 | CCC(CO)OC(C)=N | CCC(CO)OC(C)=N | true | CCC(CC)CC(C)C | 131.175 | 35.6505 | 0.77107 | 3 | 2 | |
81,554 | 4.14677 | 1.20362 | 1.06669 | 1.979 | 75.25 | -0.2469 | 0.0676 | 0.3146 | 1,158.9504 | 0.159406 | -422.939502 | -422.931856 | -422.930912 | -422.971607 | 30.687 | OC1C2OC1C21CCC1 | OC1C2OC1C21CCC1 | true | CC1C2CC1C21CCC1 | C1CC2(C1)C1CC2O1 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
42,689 | 2.99999 | 2.09703 | 1.82628 | 3.7163 | 67.05 | -0.24 | -0.0261 | 0.214 | 795.0737 | 0.11611 | -416.79365 | -416.787931 | -416.786987 | -416.82365 | 23.786 | O=C1C2C3C4C(CN23)N14 | O=C1C2C3C4C(CN23)N14 | true | CC1C2C3CC4C1C4C32 | O=C1C2C3C4C(CN23)N14 | 122.127 | 28.704 | -1.3542 | 2 | 0 |
128,851 | 3.7248 | 0.96562 | 0.85129 | 2.507 | 78.51 | -0.2335 | 0.0289 | 0.2624 | 1,402.7813 | 0.160479 | -419.214999 | -419.206141 | -419.205197 | -419.250424 | 31.422 | COCCN1C=CC=N1 | COCCn1cccn1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 126.159 | 34.103 | 0.5295 | 3 | 0 |
21,100 | 3.39562 | 2.05227 | 1.30393 | 4.1459 | 68.3 | -0.2055 | 0.0108 | 0.2163 | 920.4623 | 0.131342 | -376.109312 | -376.100991 | -376.100047 | -376.141937 | 29.382 | CN1N=NC(N)=C1C | Cc1c(N)nnn1C | false | CC1CCC(C)C1C | c1c[nH]nn1 | 112.136 | 30.1524 | -0.29428 | 4 | 1 |
93,863 | 2.00208 | 1.69666 | 1.40864 | 1.6365 | 78.3 | -0.2401 | 0.0713 | 0.3113 | 1,081.5217 | 0.182135 | -424.216266 | -424.207247 | -424.206302 | -424.249741 | 34.734 | CC1OCC(O)C11CC1 | CC1OCC(O)C12CC2 | false | CC1CCC(C)C12CC2 | C1CC2(CC2)CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
32,270 | 2.54534 | 1.47334 | 0.94564 | 2.6351 | 78.56 | -0.2161 | -0.014 | 0.2022 | 1,188.5554 | 0.138401 | -418.05834 | -418.050177 | -418.049233 | -418.091026 | 31.202 | NC1=CN=CC=C1CO | Nc1cnccc1CO | false | CCC1CCCCC1C | c1ccncc1 | 124.143 | 34.5722 | 0.1561 | 3 | 2 |
46,535 | 4.09093 | 1.17881 | 1.09016 | 4.3161 | 73.38 | -0.2508 | 0.055 | 0.3057 | 1,153.7146 | 0.149056 | -439.101222 | -439.093537 | -439.092593 | -439.13383 | 29.496 | N=C1OCC2(CCC2)O1 | N=C1OCC2(CCC2)O1 | true | CC1CCC2(CCC2)C1 | N=C1OCC2(CCC2)O1 | 127.143 | 31.3457 | 0.89067 | 3 | 1 |
78,491 | 2.57878 | 1.50432 | 1.2879 | 1.0085 | 75.38 | -0.2366 | 0.0733 | 0.3099 | 1,066.6376 | 0.158214 | -422.971387 | -422.962812 | -422.961868 | -423.003909 | 33.665 | CC12C3C(O)C1CC23O | CC12C3CC1(O)C2C3O | false | CC1C2CC3(C)C1C23C | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
77,133 | 2.71546 | 1.24318 | 0.93018 | 6.2049 | 70.29 | -0.2399 | 0.0088 | 0.2487 | 1,241.1759 | 0.135687 | -455.178765 | -455.169678 | -455.168734 | -455.213018 | 33.074 | CC1C(NC1=[NH2+])C([O-])=O | CC1C(=[NH2+])NC1C(=O)[O-] | false | CC(C)C1CC(C)C1C | [NH2+]=C1CCN1 | 128.131 | 28.0271 | -3.4982 | 2 | 2 |
60,159 | 3.43374 | 0.81142 | 0.73847 | 1.5725 | 90.13 | -0.241 | 0.0873 | 0.3284 | 1,700.3997 | 0.227241 | -389.494236 | -389.483598 | -389.482654 | -389.530649 | 39.451 | CC(C)CC1CC(C)O1 | CC(C)CC1CC(C)O1 | true | CC(C)CC1CC(C)C1 | C1COC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
32,581 | 3.07162 | 1.04945 | 0.84965 | 1.728 | 91.76 | -0.1919 | 0.0532 | 0.2451 | 1,471.6865 | 0.19345 | -367.265837 | -367.255582 | -367.254638 | -367.301522 | 37.153 | CCN1C=C(C)C(C)=C1 | CCn1cc(C)c(C)c1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 123.199 | 39.58 | 2.12484 | 1 | 0 |
102,809 | 1.82643 | 1.22719 | 0.7814 | 4.0628 | 83.5 | -0.274 | 0.0115 | 0.2855 | 1,525.2297 | 0.202527 | -425.466474 | -425.455273 | -425.454329 | -425.503628 | 39.662 | CCC(OC=O)C(C)C | CCC(OC=O)C(C)C | true | CCCC(CC)C(C)C | 130.187 | 36.066 | 1.594 | 2 | 0 | |
77,310 | 2.58386 | 1.48743 | 1.12951 | 4.6613 | 74.08 | -0.2208 | 0.0155 | 0.2363 | 1,098.9549 | 0.137652 | -414.214054 | -414.205213 | -414.204269 | -414.247809 | 32.067 | CN1C(CN=C1N)C#N | CN1C(N)=NCC1C#N | false | CCC1CCC(C)C1C | C1=NCCN1 | 124.147 | 33.6534 | -0.86132 | 4 | 1 |
55,866 | 3.58518 | 0.8229 | 0.75635 | 4.4879 | 76.33 | -0.2354 | 0.0371 | 0.2725 | 1,536.7307 | 0.168338 | -440.307624 | -440.297192 | -440.296248 | -440.34384 | 38.071 | CC1(O)CC1CC(N)=O | CC1(O)CC1CC(N)=O | true | CC(C)CC1CC1(C)C | C1CC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
58,200 | 2.68007 | 1.00592 | 0.87622 | 5.5285 | 79.08 | -0.2564 | 0.0212 | 0.2776 | 1,416.9864 | 0.180489 | -420.412077 | -420.401038 | -420.400094 | -420.448322 | 39.801 | CC(C)C(O)C(N)C#N | CC(C)C(O)C(N)C#N | true | CCC(C)C(C)C(C)C | 128.175 | 34.4332 | -0.14582 | 3 | 2 | |
97,417 | 3.92061 | 0.85943 | 0.73376 | 2.1993 | 74.71 | -0.2539 | -0.0001 | 0.2538 | 1,525.7454 | 0.134493 | -455.125069 | -455.115898 | -455.114954 | -455.160552 | 31.658 | CN=COC1COC1=N | CN=COC1COC1=N | true | CCCCC1CCC1C | N=C1CCO1 | 128.131 | 32.9677 | 0.03717 | 4 | 1 |
108,631 | 2.13709 | 1.38856 | 0.87942 | 3.85 | 76.51 | -0.2095 | -0.0038 | 0.2057 | 1,298.7152 | 0.147047 | -439.136462 | -439.127264 | -439.12632 | -439.170585 | 33.758 | CC1=C(CO)NC(=O)C1 | CC1=C(CO)NC(=O)C1 | true | CCC1CC(C)CC1C | O=C1CC=CN1 | 127.143 | 32.5455 | -0.2274 | 2 | 2 |
111,088 | 3.90003 | 1.08588 | 1.07019 | 5.3561 | 68.14 | -0.2609 | 0.0139 | 0.2749 | 1,163.7375 | 0.137212 | -458.965695 | -458.958051 | -458.957107 | -458.99823 | 29.152 | OCC1C2CC1C(=O)O2 | O=C1OC2CC1C2CO | false | CCC1C2CC(C)C1C2 | O=C1OC2CC1C2 | 128.127 | 28.5628 | -0.4598 | 3 | 1 |
49,269 | 2.45685 | 1.69324 | 1.10015 | 3.5808 | 81.28 | -0.2308 | -0.0636 | 0.1672 | 1,099.7385 | 0.148716 | -401.953218 | -401.9452 | -401.944256 | -401.986035 | 30.388 | O=CC1=CCCC11CN1 | O=CC1=CCCC12CN2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CN2 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
105,294 | 2.39427 | 1.14165 | 0.91675 | 3.0377 | 68.66 | -0.2766 | -0.0621 | 0.2145 | 1,259.0416 | 0.11092 | -453.923743 | -453.914643 | -453.913699 | -453.958477 | 31.682 | OCC1(NC1C=O)C#N | N#CC1(CO)NC1C=O | false | CCC1CC1(CC)CC | C1CN1 | 126.115 | 28.4175 | -1.58822 | 4 | 2 |
19,804 | 4.15786 | 2.01457 | 1.8093 | 1.2118 | 63.76 | -0.2339 | -0.0325 | 0.2014 | 758.0921 | 0.11939 | -362.600722 | -362.594552 | -362.593608 | -362.630918 | 24.586 | O=C1CC2C1C1CN21 | O=C1CC2C1C1CN21 | true | CC1CC2C3CC3C12 | O=C1CC2C1C1CN21 | 109.128 | 27.396 | -0.3582 | 2 | 0 |
37,002 | 3.3796 | 2.495 | 2.22594 | 3.827 | 70.69 | -0.211 | -0.0464 | 0.1646 | 699.0885 | 0.1149 | -379.558782 | -379.553435 | -379.552491 | -379.587973 | 23.605 | N1=C2C3C4C1C4C1C3N21 | N1=C2C3C4C1C4C1C3N21 | true | C1C2C3C2C2C4C1C3C42 | N1=C2C3C4C1C4C1C3N21 | 118.139 | 31.108 | -0.2907 | 2 | 0 |
63,341 | 2.5298 | 1.56734 | 1.22607 | 3.0491 | 66.34 | -0.2935 | -0.0121 | 0.2813 | 1,048.1082 | 0.123208 | -475.099749 | -475.091344 | -475.0904 | -475.132812 | 31.04 | CC1(C)OC(=O)OC1=N | CC1(C)OC(=O)OC1=N | true | CC1CC(C)C(C)(C)C1 | N=C1COC(=O)O1 | 129.115 | 29.3717 | 0.90907 | 4 | 1 |
14,481 | 3.78941 | 2.13472 | 2.13064 | 1.3604 | 69.18 | -0.2538 | 0.0723 | 0.3261 | 750.0304 | 0.156842 | -347.815897 | -347.809739 | -347.808794 | -347.845547 | 26.504 | OC12CC3C(C1)C3C2 | OC12CC3C(C1)C3C2 | true | CC12CC3C(C1)C3C2 | C1C2CC3C1C3C2 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
62,671 | 3.07462 | 1.39966 | 1.20338 | 0.7364 | 75.57 | -0.2368 | 0.0742 | 0.311 | 1,087.2203 | 0.157488 | -422.971991 | -422.963323 | -422.962379 | -423.00447 | 34.435 | CC1(O)C2C3CC3(O)C12 | CC1(O)C2C3CC3(O)C21 | false | CC1(C)C2C3CC3(C)C21 | C1C2C1C1CC21 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
90,560 | 2.78889 | 1.18802 | 1.03409 | 4.0383 | 76.22 | -0.2668 | 0.0027 | 0.2694 | 1,227.9802 | 0.158504 | -423.017313 | -423.008563 | -423.007619 | -423.051561 | 32.115 | CC1CC2C(OC=O)C12 | CC1CC2C(OC=O)C12 | true | CCCC1C2CC(C)C12 | C1CC2CC12 | 126.155 | 31.698 | 0.8138 | 2 | 0 |
47,256 | 2.29888 | 1.76121 | 1.28416 | 4.8214 | 66.83 | -0.2512 | -0.0497 | 0.2015 | 996.732 | 0.112526 | -457.798417 | -457.79058 | -457.789635 | -457.831288 | 28.551 | O=C1CC=CCOC1=O | O=C1CC=CCOC1=O | true | CC1CCCCCC1C | O=C1CC=CCOC1=O | 126.111 | 29.723 | 0.0586 | 3 | 0 |
73,446 | 2.257 | 1.88491 | 1.53939 | 0.7923 | 74.01 | -0.2147 | 0.0689 | 0.2836 | 975.8805 | 0.159363 | -422.993979 | -422.985963 | -422.985019 | -423.025907 | 31.875 | CC12C3OC1CCC23O | CC12C3CCC1(O)C2O3 | false | CC12CCC3CC1C32C | C1CC2C3OC1C23 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
111,669 | 2.22584 | 1.67861 | 1.25635 | 4.3547 | 71.1 | -0.2463 | 0.0215 | 0.2677 | 1,050.7781 | 0.149898 | -439.109732 | -439.101617 | -439.100673 | -439.142878 | 30.805 | OCC1C2CNC(=O)C12 | O=C1NCC2C(CO)C12 | false | CCC1C2CCC(C)C12 | O=C1NCC2CC12 | 127.143 | 30.5655 | -1.0293 | 2 | 2 |
34,338 | 3.04259 | 1.61674 | 1.32263 | 3.0632 | 74.96 | -0.2382 | 0.0121 | 0.2503 | 978.5362 | 0.123984 | -400.625569 | -400.618316 | -400.617371 | -400.657016 | 29.121 | C#CC12OCC1C1NC21 | C#CC12OCC1C1NC12 | false | CCC12CCC1C1CC12 | C1OC2C1C1NC12 | 121.139 | 31.7177 | -0.6412 | 2 | 1 |
92,033 | 2.84446 | 1.60003 | 1.21189 | 2.4242 | 73.94 | -0.2327 | 0.0614 | 0.2941 | 1,045.4296 | 0.162693 | -419.157864 | -419.150456 | -419.149511 | -419.189452 | 30.351 | OC1CC2NC2C2NC12 | OC1CC2NC2C2NC12 | true | CC1CC2CC2C2CC12 | C1CC2NC2C2NC12 | 126.159 | 32.0472 | -1.5682 | 3 | 3 |
107,906 | 3.62856 | 1.21486 | 1.14117 | 3.6158 | 68.46 | -0.2476 | -0.0051 | 0.2425 | 1,090.6706 | 0.124255 | -437.823974 | -437.816337 | -437.815393 | -437.856416 | 28.96 | OCC12CN3C1C2C3=O | O=C1C2C3N1CC23CO | false | CCC12CC3C(C)C1C32 | O=C1C2C3CN1C32 | 125.127 | 28.5098 | -1.1807 | 2 | 1 |
107,718 | 4.03353 | 1.12383 | 1.06996 | 2.3598 | 75.13 | -0.2276 | 0.0638 | 0.2913 | 1,196.2152 | 0.157799 | -422.958497 | -422.949938 | -422.948994 | -422.99164 | 32.859 | CC12CC3(CO)C(O1)C23 | CC12CC3(CO)C(O1)C23 | true | CCC12CC3(C)CC1C32 | C1C2OC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
55,298 | 2.48552 | 1.49593 | 1.09699 | 1.199 | 72.2 | -0.2386 | -0.0238 | 0.2148 | 1,132.7489 | 0.145848 | -439.051193 | -439.042218 | -439.041274 | -439.085872 | 32.262 | CC(=O)C1OCC11CN1 | CC(=O)C1OCC12CN2 | false | CC(C)C1CCC12CC2 | C1NC12COC2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
39,404 | 2.43734 | 2.16179 | 1.74059 | 1.377 | 73.32 | -0.2423 | 0.0756 | 0.3179 | 882.9395 | 0.162813 | -422.987858 | -422.981397 | -422.980452 | -423.018287 | 27.407 | C1C2COCC3OC2C13 | C1OCC2OC3C1CC23 | false | C1CC2CC3C(C1)CC23 | C1OCC2OC3C1CC23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
15,704 | 3.1328 | 1.79691 | 1.25803 | 3.0457 | 60.6 | -0.2482 | -0.0333 | 0.215 | 946.4297 | 0.130431 | -420.891389 | -420.883701 | -420.882757 | -420.923913 | 27.903 | OCC1OCCC1=O | O=C1CCOC1CO | false | CCC1CCCC1C | O=C1CCOC1 | 116.116 | 26.4498 | -0.6633 | 3 | 1 |
52,109 | 4.99427 | 0.72497 | 0.68671 | 3.0559 | 80.98 | -0.2453 | -0.0188 | 0.2265 | 1,645.0297 | 0.17044 | -403.11928 | -403.110277 | -403.109332 | -403.154349 | 32.74 | O=CCCC12CCC1N2 | O=CCCC12CCC1N2 | true | CCCCC12CCC1C2 | C1CC2NC12 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
107,967 | 2.66065 | 1.36417 | 1.2934 | 1.7371 | 82.55 | -0.2246 | 0.0847 | 0.3092 | 1,145.9464 | 0.180913 | -387.016038 | -387.007208 | -387.006264 | -387.049325 | 34.11 | CCC12CC3C1OC23C | CCC12CC3C1OC32C | false | CCC12CC3C1CC32C | C1C2C3OC2C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
34,434 | 2.97784 | 1.72282 | 1.27088 | 4.3009 | 80.13 | -0.2945 | 0.0273 | 0.3218 | 998.8054 | 0.15071 | -364.799288 | -364.792386 | -364.791442 | -364.830438 | 28.045 | N#CC12CCC3C1CC23 | N#CC12CCC3C1CC32 | false | CCC12CCC3C1CC32 | C1CC2C3CC2C13 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
22,204 | 1.69634 | 1.18694 | 0.83373 | 2.152 | 74.79 | -0.2508 | -0.0039 | 0.2469 | 1,453.1257 | 0.168253 | -477.358663 | -477.347827 | -477.346883 | -477.395717 | 37.63 | COCC(CCO)=NO | COCC(CCO)=NO | true | CCCC(CC)CCC | 133.147 | 32.8003 | -0.1546 | 4 | 2 | |
57,198 | 2.38253 | 1.29789 | 1.09555 | 2.8099 | 78.53 | -0.2575 | -0.0265 | 0.2309 | 1,224.8864 | 0.179537 | -424.239522 | -424.229381 | -424.228436 | -424.274535 | 37.607 | CC(=O)C(O)C1(C)CC1 | CC(=O)C(O)C1(C)CC1 | true | CC(C)C(C)C1(C)CC1 | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
127,954 | 4.05577 | 1.15302 | 0.90335 | 1.4429 | 81.55 | -0.2048 | -0.0564 | 0.1484 | 1,247.272 | 0.125372 | -430.229433 | -430.2211 | -430.220156 | -430.26217 | 31.349 | CN=C1NN=NC(N)=C1 | CN=c1cc(N)nn[nH]1 | false | CCC1CCCC(C)C1 | N=c1ccnn[nH]1 | 125.135 | 32.2821 | -1.0826 | 4 | 2 |
56,181 | 3.7193 | 0.77144 | 0.69872 | 3.0989 | 75.94 | -0.2383 | 0.0377 | 0.2761 | 1,633.6905 | 0.168312 | -440.305022 | -440.294381 | -440.293437 | -440.342191 | 37.728 | NC(=O)CCC1(O)CC1 | NC(=O)CCC1(O)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 129.159 | 32.6122 | -0.2232 | 2 | 2 |
107,495 | 2.14053 | 1.74067 | 1.26393 | 1.6798 | 78.6 | -0.2302 | 0.0766 | 0.3067 | 1,085.6965 | 0.171063 | -403.080984 | -403.072486 | -403.071542 | -403.114094 | 33.094 | OCC12CN1CC21CC1 | OCC12CN1CC21CC1 | true | CCC12CC1CC21CC1 | C1C2N1CC21CC1 | 125.171 | 33.0568 | -0.1731 | 2 | 1 |
54,389 | 2.60971 | 1.40223 | 1.25857 | 2.8203 | 71 | -0.2499 | -0.0368 | 0.2131 | 1,063.846 | 0.12239 | -437.841485 | -437.833037 | -437.832093 | -437.875511 | 30.423 | CC(=O)C12CC(N1)C2=O | CC(=O)C12CC(N1)C2=O | true | CC(C)C12CC(C1)C2C | O=C1C2CC1N2 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
125,980 | 3.7934 | 1.2543 | 1.09205 | 3.9386 | 67.85 | -0.2574 | -0.0624 | 0.195 | 1,095.7347 | 0.112187 | -450.042833 | -450.035199 | -450.034255 | -450.075598 | 27.777 | CC1CN1C1=NON=N1 | CC1CN1c1nnon1 | false | CC1CC1C1CCCC1 | C1CN1c1nnon1 | 126.119 | 28.901 | -0.3269 | 5 | 0 |
23,819 | 3.29605 | 1.01643 | 0.7895 | 1.9393 | 47.97 | -0.2605 | -0.095 | 0.1655 | 1,245.8379 | 0.041167 | -474.648119 | -474.63824 | -474.637296 | -474.688973 | 27.652 | FC1=CON=NC1=O | O=c1nnocc1F | false | CC1CCCCC1C | O=c1cconn1 | 116.051 | 20.526 | -0.4311 | 4 | 0 |
26,894 | 3.00319 | 1.22603 | 0.87852 | 5.4853 | 72.19 | -0.2166 | -0.0401 | 0.1765 | 1,219.5022 | 0.101318 | -470.071282 | -470.062458 | -470.061514 | -470.105202 | 31.817 | NC1=C(N)C=NC(=O)O1 | Nc1cnc(=O)oc1N | false | CC1CCC(C)C(C)C1 | O=c1nccco1 | 127.103 | 31.5978 | -0.8008 | 5 | 2 |
8,076 | 3.54361 | 2.21767 | 1.74986 | 1.2584 | 71.67 | -0.235 | 0.0197 | 0.2548 | 801.6191 | 0.155735 | -347.803636 | -347.797014 | -347.79607 | -347.833719 | 27.85 | OC12CC(C1)C=CC2 | OC12CC=CC(C1)C2 | false | CC12CCCC(C1)C2 | C1=CC2CC(C1)C2 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
115,714 | 2.48927 | 1.06122 | 0.82907 | 1.7701 | 88.94 | -0.2394 | 0.0743 | 0.3137 | 1,527.5132 | 0.227592 | -389.486188 | -389.475495 | -389.474551 | -389.521981 | 39.424 | CCC1OCC1C(C)C | CCC1OCC1C(C)C | true | CCC1CCC1C(C)C | C1COC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
43,153 | 2.69416 | 1.69458 | 1.36886 | 1.2711 | 71.78 | -0.2364 | -0.0184 | 0.218 | 975.803 | 0.13704 | -421.800959 | -421.793788 | -421.792844 | -421.832481 | 28.349 | O=C1C2CCC1C21CO1 | O=C1C2CCC1C21CO1 | true | CC1C2CCC1C21CC1 | O=C1C2CCC1C21CO1 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
64,325 | 2.33098 | 1.48642 | 1.16687 | 3.308 | 83.52 | -0.2498 | 0.0271 | 0.2769 | 1,180.9414 | 0.194512 | -404.388305 | -404.379132 | -404.378187 | -404.421846 | 35.843 | CC1(C)CCCC(=N)O1 | CC1(C)CCCC(=N)O1 | true | CC1CCCC(C)(C)C1 | N=C1CCCCO1 | 127.187 | 36.7417 | 1.94277 | 2 | 1 |
86,322 | 1.91955 | 1.71843 | 1.1357 | 4.302 | 75.14 | -0.2455 | 0.0151 | 0.2606 | 1,152.2153 | 0.170827 | -440.317423 | -440.307944 | -440.306999 | -440.351754 | 35.675 | CC1CC(O)C1C(N)=O | CC1CC(O)C1C(N)=O | true | CC(C)C1C(C)CC1C | C1CCC1 | 129.159 | 32.4722 | -0.5114 | 2 | 2 |
66,563 | 2.3843 | 2.21915 | 1.60514 | 0.9557 | 74.14 | -0.2119 | 0.0656 | 0.2776 | 904.0312 | 0.147849 | -401.853818 | -401.846481 | -401.845536 | -401.885008 | 29.997 | CC12C3C1N1CC2(O)C31 | CC12C3C4N(CC41O)C32 | false | CC12CC3C1C1C3C12C | C1C2C3C4C2N1C34 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
72,036 | 2.38206 | 2.01652 | 1.51435 | 1.9351 | 73.41 | -0.2308 | 0.0853 | 0.3161 | 962.5224 | 0.159985 | -423.0286 | -423.020939 | -423.019995 | -423.060217 | 30.738 | CC12CC3OC1C2(C)O3 | CC12CC3OC1C2(C)O3 | true | CC12CC3CC1C2(C)C3 | C1C2OC3C1C3O2 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
81,939 | 2.05309 | 1.77712 | 1.077 | 0.1638 | 92.55 | -0.2079 | 0.0333 | 0.2413 | 1,223.6515 | 0.205354 | -351.173232 | -351.163731 | -351.162787 | -351.206844 | 36.807 | CC1C2CC2C(C)=C1C | CC1=C(C)C2CC2C1C | false | CC1C(C)C2CC2C1C | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
131,222 | 5.46785 | 1.2835 | 1.03949 | 5.1926 | 67 | -0.1985 | 0.0041 | 0.2026 | 1,033.9292 | 0.092218 | -448.9281 | -448.921188 | -448.920243 | -448.959122 | 26.717 | OC1=CC2=C(N1)N=NN2 | Oc1cc2[nH]nnc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2[nH]nnc2[nH]1 | 124.103 | 29.9042 | -0.0084 | 3 | 3 |
42,672 | 2.6329 | 1.71039 | 1.20158 | 4.9075 | 71.34 | -0.265 | -0.0185 | 0.2465 | 988.0974 | 0.101642 | -399.502714 | -399.495896 | -399.494952 | -399.534169 | 26.239 | O=C1C2C3CC2(C#N)C13 | N#CC12CC3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3CC2C13 | 119.123 | 28.14 | 0.34498 | 2 | 0 |
108,305 | 3.07718 | 1.20693 | 1.02625 | 2.4887 | 78.46 | -0.239 | 0.06 | 0.299 | 1,243.8033 | 0.181878 | -424.188601 | -424.179389 | -424.178445 | -424.222801 | 34.417 | CC1CC2(CO)COC12 | CC1CC2(CO)COC12 | true | CCC12CCC1C(C)C2 | C1CC2OCC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
56,874 | 3.74703 | 0.9392 | 0.85296 | 3.1868 | 74.77 | -0.2418 | -0.0183 | 0.2235 | 1,342.4004 | 0.132646 | -421.791946 | -421.782642 | -421.781698 | -421.826544 | 34.024 | OC(C#C)C1CC(=O)C1 | C#CC(O)C1CC(=O)C1 | false | CCC(C)C1CC(C)C1 | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
117,446 | 5.70402 | 0.60068 | 0.54898 | 3.7124 | 67.5 | -0.2801 | -0.0094 | 0.2707 | 1,885.8579 | 0.121644 | -475.054552 | -475.044496 | -475.043552 | -475.09215 | 33.109 | OCCC(=O)OCC#N | N#CCOC(=O)CCO | false | CCCCC(C)CCC | 129.115 | 28.2748 | -0.56442 | 4 | 1 |
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