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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
106,876 | 2.85071 | 1.1551 | 0.98434 | 3.3022 | 81.74 | -0.2446 | -0.0266 | 0.2179 | 1,287.7661 | 0.170052 | -403.130842 | -403.121695 | -403.120751 | -403.165021 | 33.892 | CCC12CCC1(N2)C=O | CCC12CCC1(C=O)N2 | false | CCC12CCC1(CC)C2 | C1CC2NC12 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
47,026 | 3.76352 | 1.33608 | 1.0331 | 5.4431 | 76.48 | -0.2554 | -0.0401 | 0.2152 | 1,121.2224 | 0.137937 | -421.855368 | -421.848166 | -421.847221 | -421.887061 | 28.176 | O=C1OCC2CCC2=C1 | O=C1C=C2CCC2CO1 | false | CC1CCC2CCC2C1 | O=C1C=C2CCC2CO1 | 124.139 | 31.766 | 0.8796 | 2 | 0 |
83,330 | 2.3324 | 1.75497 | 1.48536 | 0.4933 | 60.47 | -0.2327 | -0.0445 | 0.1881 | 928.8995 | 0.111735 | -494.866987 | -494.859162 | -494.858218 | -494.89904 | 29.868 | OC1C2OCC1(O)C2=O | O=C1C2OCC1(O)C2O | false | CC1C2CCC1(C)C2C | O=C1C2COC1C2 | 130.099 | 25.7036 | -1.9401 | 4 | 2 |
110,422 | 4.79499 | 1.0984 | 1.02215 | 0.6527 | 75.68 | -0.2224 | 0.0822 | 0.3047 | 1,230.6957 | 0.157682 | -422.947086 | -422.938647 | -422.937703 | -422.980037 | 31.996 | COC1C2C3C1OC23C | COC1C2OC3(C)C1C23 | false | CCC1C2CC3(C)C1C23 | C1C2OC3C1C23 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
10,014 | 3.69949 | 1.52644 | 1.11105 | 3.5762 | 65.68 | -0.2482 | -0.0691 | 0.1791 | 1,015.6462 | 0.105255 | -415.88398 | -415.875518 | -415.874574 | -415.91764 | 28.588 | CN=C(NC=O)C=O | CN=C(C=O)NC=O | false | CCCC(CC)CC | 114.104 | 28.6227 | -1.0404 | 3 | 1 | |
72,069 | 2.57937 | 1.67759 | 1.31533 | 1.9754 | 74.52 | -0.2364 | -0.0289 | 0.2075 | 1,007.8453 | 0.134604 | -421.777943 | -421.769977 | -421.769033 | -421.810474 | 29.987 | CC12OC3CC1C23C=O | CC12OC3CC1C32C=O | false | CCC12C3CC1C2(C)C3 | C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
105,204 | 1.98468 | 1.61451 | 1.08246 | 2.9832 | 76.45 | -0.2355 | -0.026 | 0.2095 | 1,193.1707 | 0.168355 | -440.270681 | -440.260658 | -440.259714 | -440.305601 | 36.591 | CN1CC1(CO)C(C)=O | CC(=O)C1(CO)CN1C | false | CCC1(C(C)C)CC1C | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
90,939 | 3.01498 | 1.43453 | 1.42951 | 1.3469 | 81.97 | -0.2021 | 0.0845 | 0.2866 | 1,068.2205 | 0.183968 | -383.224058 | -383.215969 | -383.215025 | -383.256093 | 32.285 | CN1CC2N3CC1C23C | CN1CC2N3CC1C23C | true | CC1CC2C3CC1C23C | C1NC2CN3C1C23 | 124.187 | 35.317 | -0.2431 | 2 | 0 |
115,640 | 2.63933 | 1.18348 | 0.97018 | 1.5144 | 85.71 | -0.2341 | 0.0754 | 0.3095 | 1,348.8295 | 0.20574 | -388.272675 | -388.263334 | -388.262389 | -388.307235 | 35.193 | CCC1CCC11CCO1 | CCC1CCC12CCO2 | false | CCC1CCC12CCC2 | C1CC2(C1)CCO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
46,390 | 4.01539 | 0.8713 | 0.77872 | 1.8872 | 70.12 | -0.2593 | -0.0351 | 0.2242 | 1,441.9039 | 0.133932 | -458.928979 | -458.920383 | -458.919439 | -458.963676 | 30.385 | O=C1COC1CC1CO1 | O=C1COC1CC1CO1 | true | CC1CCC1CC1CC1 | O=C1COC1CC1CO1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
61,549 | 3.31214 | 0.85727 | 0.74542 | 3.5839 | 76.36 | -0.2446 | -0.031 | 0.2136 | 1,546.9207 | 0.168864 | -440.27493 | -440.264973 | -440.264029 | -440.310836 | 35.699 | CC(=O)C(O)CC1CN1 | CC(=O)C(O)CC1CN1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
40,754 | 3.94564 | 1.13809 | 1.01797 | 3.3138 | 71.88 | -0.2342 | 0.061 | 0.2952 | 1,192.3752 | 0.148392 | -439.000479 | -438.992811 | -438.991867 | -439.033305 | 29.082 | C1OC1C1NC2COC12 | C1OC2C1NC2C1CO1 | false | C1CC2C1CC2C1CC1 | C1OC2C1NC2C1CO1 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
15,838 | 4.29235 | 1.07291 | 0.9145 | 0.8461 | 76.47 | -0.2326 | 0.0917 | 0.3243 | 1,322.4001 | 0.186932 | -366.220871 | -366.21138 | -366.210435 | -366.255356 | 33.864 | COCC(C)N1CC1 | COCC(C)N1CC1 | true | CCCC(C)C1CC1 | C1CN1 | 115.176 | 32.911 | 0.3369 | 2 | 0 |
64,807 | 2.61924 | 1.37339 | 1.1208 | 2.9113 | 80.13 | -0.2598 | 0.0305 | 0.2903 | 1,174.811 | 0.170312 | -403.147111 | -403.13834 | -403.137396 | -403.180637 | 33.831 | CC1(CC(=N)O1)C1CC1 | CC1(C2CC2)CC(=N)O1 | false | CC1CC(C)(C2CC2)C1 | N=C1CC(C2CC2)O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
133,415 | 5.51327 | 1.05236 | 0.88369 | 4.2861 | 61.62 | -0.2655 | -0.1031 | 0.1624 | 1,148.6062 | 0.064985 | -492.834609 | -492.827724 | -492.826779 | -492.866616 | 24.348 | FC1=CN=C(C=O)N=N1 | O=Cc1ncc(F)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 127.078 | 25.1725 | -0.1768 | 4 | 0 |
17,408 | 4.58442 | 1.52727 | 1.49938 | 0.6128 | 64.58 | -0.2524 | 0.0746 | 0.327 | 902.3728 | 0.128972 | -383.677388 | -383.670195 | -383.669251 | -383.708722 | 27.357 | CC1OC11CC2OC12 | CC1OC12CC1OC12 | false | CC1CC12CC1CC12 | C1OC12CC1OC12 | 112.128 | 26.556 | 0.315 | 2 | 0 |
133,766 | 2.11118 | 1.58728 | 1.22208 | 2.0386 | 53.99 | -0.2706 | 0.0637 | 0.3343 | 1,027.9054 | 0.108731 | -585.419672 | -585.4111 | -585.410156 | -585.453456 | 31.232 | OCC1(CN1)C(F)(F)F | OCC1(C(F)(F)F)CN1 | false | CCC1(C(C)(C)C)CC1 | C1CN1 | 141.092 | 23.8745 | -0.117 | 2 | 2 |
122,348 | 3.04167 | 0.76997 | 0.71954 | 0.881 | 90.42 | -0.2318 | 0.0813 | 0.313 | 1,775.367 | 0.226586 | -389.479726 | -389.46839 | -389.467445 | -389.516905 | 40.53 | CCCOC1C(C)C1C | CCCOC1C(C)C1C | true | CCCCC1C(C)C1C | C1CC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
56,045 | 3.88673 | 0.90057 | 0.81654 | 4.6939 | 71.26 | -0.247 | -0.041 | 0.2061 | 1,364.7277 | 0.112852 | -450.172257 | -450.163104 | -450.162159 | -450.206801 | 32.795 | NC(=O)CN=C(N)C#N | N#CC(N)=NCC(N)=O | false | CCC(C)CCC(C)C | 126.119 | 31.2968 | -1.64752 | 3 | 2 | |
98,417 | 2.59226 | 1.25253 | 0.97423 | 4.4727 | 78.01 | -0.2289 | 0.0219 | 0.2507 | 1,282.1626 | 0.169645 | -440.310219 | -440.300354 | -440.29941 | -440.345013 | 36.504 | CNC(=O)C1(C)CC1O | CNC(=O)C1(C)CC1O | true | CCC(C)C1(C)CC1C | C1CC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
85,034 | 2.54437 | 1.61834 | 1.00803 | 0.742 | 76.31 | -0.2352 | 0.0083 | 0.2435 | 1,162.6612 | 0.148505 | -435.335108 | -435.325849 | -435.324904 | -435.369505 | 32.464 | CN1CC(=N)N(C)C1=O | CN1CC(=N)N(C)C1=O | true | CC1CC(C)C(C)C1C | N=C1CNC(=O)N1 | 127.147 | 33.5157 | -0.03913 | 2 | 1 |
39,451 | 2.46351 | 1.97734 | 1.32906 | 1.7395 | 70.99 | -0.2489 | 0.0586 | 0.3075 | 973.0443 | 0.150085 | -439.030111 | -439.023092 | -439.022148 | -439.061425 | 28.097 | C1OC2COCC3NC123 | C1OCC2OCC23NC13 | false | C1CC2CCC23CC3C1 | C1OCC2OCC23NC13 | 127.143 | 30.2137 | -0.874 | 3 | 1 |
117,716 | 3.07552 | 0.67677 | 0.64221 | 1.3593 | 92.9 | -0.2605 | 0.074 | 0.3345 | 1,933.163 | 0.249307 | -390.698541 | -390.686261 | -390.685317 | -390.736922 | 44.42 | CCCC(C)(C)CCO | CCCC(C)(C)CCO | true | CCCC(C)(C)CCC | 130.231 | 40.3918 | 2.1951 | 1 | 1 | |
91,976 | 2.20356 | 1.77104 | 1.17597 | 5.2648 | 78.42 | -0.2557 | 0.0379 | 0.2936 | 1,089.7608 | 0.161268 | -382.073148 | -382.06492 | -382.063976 | -382.10631 | 31.497 | CC1CC2NC2C1C#N | CC1CC2NC2C1C#N | true | CCC1C(C)CC2CC21 | C1CC2NC2C1 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
26,778 | 3.61175 | 1.13184 | 0.86823 | 6.7886 | 80.45 | -0.2139 | -0.0285 | 0.1854 | 1,263.8134 | 0.113872 | -413.04544 | -413.036724 | -413.03578 | -413.079092 | 31.209 | CC1=C(N)NC(=N1)C#N | Cc1nc(C#N)[nH]c1N | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 122.131 | 32.4521 | 0.172 | 3 | 2 |
100,340 | 2.62238 | 1.09726 | 0.94619 | 6.8398 | 71.58 | -0.2499 | 0.0309 | 0.2808 | 1,285.3439 | 0.15809 | -456.338439 | -456.328066 | -456.327122 | -456.373893 | 37.559 | NC(CO)(CO)CC#N | N#CCC(N)(CO)CO | false | CCCC(C)(CC)CC | 130.147 | 31.32 | -1.41782 | 4 | 3 | |
113,437 | 4.30324 | 0.77773 | 0.73418 | 1.4929 | 87.03 | -0.2554 | 0.0786 | 0.334 | 1,648.1296 | 0.204764 | -388.269489 | -388.25972 | -388.258775 | -388.304309 | 37.237 | CCC1CC11CC(O)C1 | CCC1CC12CC(O)C2 | false | CCC1CC12CC(C)C2 | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
101,739 | 3.64031 | 0.71754 | 0.70035 | 1.5156 | 89.87 | -0.2403 | 0.0799 | 0.3202 | 1,800.1502 | 0.228039 | -389.483731 | -389.47307 | -389.472125 | -389.520634 | 38.619 | CCC(C)CC1CCO1 | CCC(C)CC1CCO1 | true | CCC(C)CC1CCC1 | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
113,543 | 2.79684 | 1.00776 | 0.92113 | 1.5106 | 86.61 | -0.2495 | 0.0762 | 0.3258 | 1,434.3611 | 0.20496 | -388.271368 | -388.26158 | -388.260636 | -388.306138 | 37.164 | CCC1CC11CCC1O | CCC1CC12CCC2O | false | CCC1CC12CCC2C | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
80,386 | 2.08895 | 1.52169 | 1.29999 | 0.1936 | 92.82 | -0.2391 | 0.0819 | 0.321 | 1,204.1869 | 0.227574 | -352.341321 | -352.331213 | -352.330269 | -352.375016 | 39.955 | CC1C2CC(C)(C)C12C | CC1C2CC(C)(C)C12C | true | CC1C2CC(C)(C)C12C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
123,692 | 4.03819 | 1.58647 | 1.23561 | 3.192 | 70.32 | -0.2371 | 0.0134 | 0.2505 | 954.9068 | 0.116496 | -416.80692 | -416.800712 | -416.799767 | -416.837368 | 25.18 | C1C2OC2C2=NNC=C12 | c1[nH]nc2c1CC1OC21 | false | C1CC2CC3CC3C2C1 | c1[nH]nc2c1CC1OC21 | 122.127 | 29.9057 | 0.4057 | 2 | 1 |
132,423 | 3.18005 | 1.33103 | 0.94371 | 2.7734 | 72.71 | -0.2153 | -0.0323 | 0.183 | 1,152.8365 | 0.112929 | -461.992097 | -461.984364 | -461.98342 | -462.024399 | 29.217 | CC1=CC=C(F)NC1=O | Cc1ccc(F)[nH]c1=O | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
66,056 | 2.50649 | 1.2254 | 1.10251 | 2.2278 | 82.63 | -0.2475 | -0.0274 | 0.2201 | 1,202.8011 | 0.156323 | -385.861027 | -385.851435 | -385.850491 | -385.895658 | 35.285 | CC1(CCC1C#C)C=O | C#CC1CCC1(C)C=O | false | CCC1CCC1(C)CC | C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
37,618 | 2.81334 | 2.26858 | 2.01077 | 0.3386 | 80.61 | -0.2316 | 0.0255 | 0.2571 | 817.6953 | 0.164368 | -348.743865 | -348.738243 | -348.737299 | -348.773281 | 26.012 | C1C2C3C4C3C1C=CC24 | C1=CC2C3CC1C1C2C31 | false | C1CC2C3CC1C1C2C31 | C1=CC2C3CC1C1C2C31 | 118.179 | 34.697 | 1.6843 | 0 | 0 |
129,059 | 5.34602 | 1.11719 | 0.92408 | 2.9085 | 75.55 | -0.2596 | -0.0765 | 0.1831 | 1,154.9374 | 0.091068 | -448.942834 | -448.935737 | -448.934793 | -448.974936 | 25.812 | N=C1C=NN(C=O)C=N1 | N=c1cnn(C=O)cn1 | false | CCC1CCC(C)CC1 | N=c1cn[nH]cn1 | 124.103 | 28.0252 | -1.20413 | 5 | 1 |
56,209 | 4.7808 | 0.71907 | 0.65822 | 2.5036 | 76.44 | -0.2637 | 0.0594 | 0.3231 | 1,712.8129 | 0.171085 | -440.322559 | -440.313007 | -440.312063 | -440.358685 | 34.377 | NC(=O)OCC1CCC1 | NC(=O)OCC1CCC1 | true | CC(C)CCC1CCC1 | C1CCC1 | 129.159 | 32.8764 | 0.8818 | 2 | 1 |
23,451 | 3.12825 | 1.30447 | 1.16683 | 1.2152 | 79.79 | -0.2314 | -0.047 | 0.1844 | 1,100.4703 | 0.136153 | -417.940331 | -417.93236 | -417.931416 | -417.972648 | 30.803 | CN1C2C=CC(=NO)C12 | CN1C2C=CC(=NO)C21 | false | CCC1CCC2C(C)C12 | N=C1C=CC2NC12 | 124.143 | 33.7005 | 0.069 | 3 | 1 |
48,462 | 1.89517 | 1.67312 | 1.30216 | 4.4818 | 65.29 | -0.2619 | -0.0524 | 0.2094 | 1,025.5602 | 0.098568 | -473.851486 | -473.842763 | -473.841819 | -473.885742 | 29.794 | O=CC1(CNC1=O)C=O | O=CC1(C=O)CNC1=O | false | CCC1(CC)CCC1C | O=C1CCN1 | 127.099 | 27.5707 | -1.4996 | 3 | 1 |
88,413 | 2.05284 | 1.37803 | 0.92005 | 2.9369 | 74.26 | -0.246 | -0.0515 | 0.1945 | 1,277.404 | 0.143625 | -439.0626 | -439.052952 | -439.052008 | -439.098002 | 33.773 | CC1CN1C(C=O)C=O | CC1CN1C(C=O)C=O | true | CCC(CC)C1CC1C | C1CN1 | 127.143 | 32.084 | -0.5431 | 3 | 0 |
40,164 | 2.88489 | 1.52393 | 1.33626 | 0.2048 | 88.45 | -0.2524 | 0.0857 | 0.3381 | 1,089.5073 | 0.209459 | -351.145816 | -351.138315 | -351.13737 | -351.177278 | 32.055 | C1CC11CCC2CC1C2 | C1CC2(CC2)C2CC1C2 | false | C1CC2(CC2)C2CC1C2 | C1CC2(CC2)C2CC1C2 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
7,426 | 3.36159 | 1.54444 | 1.19561 | 3.7887 | 63.49 | -0.2576 | -0.066 | 0.1917 | 1,010.4736 | 0.129006 | -417.084539 | -417.075598 | -417.074654 | -417.118042 | 32.445 | CC(O)C(=O)C(N)=N | CC(O)C(=O)C(=N)N | false | CC(C)C(C)C(C)C | 116.12 | 28.6019 | -1.12773 | 3 | 3 | |
98,952 | 3.39761 | 0.88526 | 0.70839 | 2.4841 | 73.17 | -0.2579 | -0.0977 | 0.1602 | 1,545.7148 | 0.134483 | -455.194162 | -455.184537 | -455.183593 | -455.229709 | 33.319 | CCC(=N)NC(=O)C=O | CCC(=N)NC(=O)C=O | true | CCC(C)CC(C)CC | 128.131 | 32.2244 | -0.31123 | 3 | 2 | |
30,759 | 3.16082 | 1.16465 | 0.89301 | 3.2111 | 73.05 | -0.1863 | 0.0333 | 0.2197 | 1,269.7773 | 0.136902 | -455.161745 | -455.152498 | -455.151553 | -455.196004 | 34.029 | NC1=CNC(CO)=C1O | Nc1c[nH]c(CO)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 128.131 | 32.7927 | -0.2052 | 3 | 4 |
122,040 | 2.66983 | 0.7909 | 0.63337 | 1.3948 | 80.08 | -0.2551 | -0.0348 | 0.2203 | 1,742.4939 | 0.154778 | -422.985166 | -422.974351 | -422.973407 | -423.022678 | 36.651 | COCCC(C=O)C#C | C#CC(C=O)CCOC | false | CCCCC(CC)CC | 126.155 | 34.88 | 0.4712 | 2 | 0 | |
108,866 | 2.41635 | 1.33473 | 0.9034 | 3.9584 | 77.37 | -0.2535 | 0.0201 | 0.2736 | 1,308.4755 | 0.17158 | -440.309901 | -440.300922 | -440.299978 | -440.343721 | 33.593 | CC1CCOC(CO)=N1 | CC1CCOC(CO)=N1 | true | CCC1CCCC(C)C1 | C1=NCCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
108,650 | 1.90947 | 1.64648 | 0.96277 | 3.6444 | 87.88 | -0.2304 | -0.0324 | 0.1979 | 1,288.8558 | 0.181712 | -387.153872 | -387.1441 | -387.143156 | -387.189095 | 35.412 | CCC1=C(C)CCC1=O | CCC1=C(C)CCC1=O | true | CCC1C(C)CCC1C | O=C1C=CCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
64,530 | 4.30027 | 1.28478 | 1.129 | 2.4541 | 73.75 | -0.2609 | -0.0388 | 0.2221 | 1,074.1188 | 0.135536 | -421.756825 | -421.749556 | -421.748612 | -421.788422 | 28.991 | OC1(C=O)C2C3CC2C13 | O=CC1(O)C2C3CC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3CC2C13 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
85,930 | 2.57996 | 1.40368 | 1.16978 | 3.0327 | 71.79 | -0.2657 | 0.0083 | 0.274 | 1,150.1745 | 0.156757 | -460.228253 | -460.218941 | -460.217997 | -460.262162 | 34.6 | CC1OC(C)(C)OC1=O | CC1OC(C)(C)OC1=O | true | CC1CC(C)(C)CC1C | O=C1COCO1 | 130.143 | 30.718 | 0.6844 | 3 | 0 |
65,389 | 3.18723 | 0.93487 | 0.90013 | 3.3885 | 85.46 | -0.2404 | -0.0156 | 0.2247 | 1,409.2222 | 0.181033 | -387.077111 | -387.067687 | -387.066743 | -387.111819 | 35.426 | CC1(CC1C=O)C1CC1 | CC1(C2CC2)CC1C=O | false | CCC1CC1(C)C1CC1 | C1CC1C1CC1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
76,078 | 2.20135 | 1.57892 | 1.17496 | 2.0245 | 69.83 | -0.2578 | -0.0102 | 0.2476 | 1,072.7811 | 0.123396 | -434.072511 | -434.06331 | -434.062366 | -434.107363 | 32.851 | CN1C(C#N)C1C(N)=O | CN1C(C#N)C1C(N)=O | true | CCC1C(C)C1C(C)C | C1CN1 | 125.131 | 30.1464 | -1.32212 | 3 | 1 |
19,557 | 4.10017 | 1.72051 | 1.58507 | 1.7643 | 63.81 | -0.2334 | 0.073 | 0.3064 | 852.4044 | 0.130925 | -383.660292 | -383.653445 | -383.652501 | -383.691494 | 26.273 | OCC12C3CC1OC23 | OCC12C3CC1C2O3 | false | CCC12C3CC1C2C3 | C1C2OC3C1C23 | 112.128 | 26.2868 | -0.234 | 2 | 1 |
118,452 | 2.17402 | 1.10167 | 0.80671 | 5.4889 | 71.7 | -0.249 | 0.0242 | 0.2732 | 1,446.1282 | 0.170463 | -477.443345 | -477.433253 | -477.432308 | -477.479329 | 35.676 | COCC(C[NH3+])C([O-])=O | COCC(C[NH3+])C(=O)[O-] | false | CCCC(CC)C(C)C | 133.147 | 28.1281 | -2.7592 | 3 | 1 | |
90,160 | 3.37792 | 1.46762 | 1.32153 | 1.6175 | 78.5 | -0.2157 | 0.0668 | 0.2825 | 1,046.9279 | 0.172456 | -403.088565 | -403.080838 | -403.079894 | -403.1203 | 30.927 | CN1CC23CC12COC3 | CN1CC23COCC12C3 | false | CC1CC23CCCC12C3 | C1NC23COCC12C3 | 125.171 | 33.23 | 0.0909 | 2 | 0 |
62,911 | 3.70138 | 1.10979 | 0.95041 | 3.2254 | 77.27 | -0.2359 | -0.0274 | 0.2085 | 1,263.7586 | 0.156636 | -422.964092 | -422.955244 | -422.9543 | -422.997457 | 33.487 | O=CC1C2OC1C2(C)C | CC1(C)C2OC1C2C=O | false | CCC1C2CC1C2(C)C | C1C2CC1O2 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
104,515 | 2.67251 | 1.17116 | 0.94612 | 1.8247 | 75.77 | -0.2393 | 0.0269 | 0.2662 | 1,267.5778 | 0.158381 | -419.191735 | -419.182116 | -419.181171 | -419.226471 | 35.364 | CNC1(CC#N)CC1O | CNC1(CC#N)CC1O | true | CCCC1(CC)CC1C | C1CC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
16,722 | 6.59883 | 1.4922 | 1.33141 | 5.1085 | 65.55 | -0.2464 | -0.0486 | 0.1978 | 877.2133 | 0.097443 | -357.644015 | -357.63763 | -357.636686 | -357.674438 | 24.319 | N#CC1=NC2CC2N1 | N#CC1=NC2CC2N1 | true | CCC1CC2CC2C1 | C1=NC2CC2N1 | 107.116 | 28.3767 | -0.34742 | 3 | 1 |
87,077 | 4.47717 | 0.70223 | 0.67782 | 5.0741 | 87.67 | -0.2627 | -0.047 | 0.2158 | 1,652.4021 | 0.122368 | -400.722281 | -400.712931 | -400.711987 | -400.756758 | 33.708 | CC1CC1(O)C#CC#N | CC1CC1(O)C#CC#N | true | CCCCC1(C)CC1C | C1CC1 | 121.139 | 32.1198 | 0.28428 | 2 | 1 |
97,530 | 2.33464 | 0.61354 | 0.4871 | 8.2587 | 98.13 | -0.2689 | -0.1176 | 0.1513 | 2,153.9335 | 0.094878 | -395.699441 | -395.687513 | -395.686569 | -395.74092 | 37.449 | [NH3+]CC#C[C-](C#N)C#N | N#C[C-](C#N)C#CC[NH3+] | false | CCCCC(CC)CC | 119.127 | 30.0001 | -1.14665 | 2 | 1 | |
102,355 | 1.79773 | 1.4733 | 1.09333 | 2.2734 | 79.27 | -0.2736 | -0.051 | 0.2226 | 1,246.2973 | 0.167648 | -403.181017 | -403.170217 | -403.169272 | -403.217583 | 37.555 | CCC(CC)(C=O)C#N | CCC(C#N)(C=O)CC | false | CCC(CC)(CC)CC | 125.171 | 34.692 | 1.51528 | 2 | 0 | |
67,286 | 3.1543 | 1.94444 | 1.75284 | 1.3347 | 66.16 | -0.2221 | 0.039 | 0.2611 | 822.6301 | 0.126562 | -437.788291 | -437.782249 | -437.781305 | -437.818295 | 25.906 | OC12C3OC1C1NC3C21 | OC12C3OC1C1NC3C12 | false | CC12C3CC1C1CC3C12 | N1C2C3OC4C1C2C34 | 125.127 | 27.8125 | -1.5313 | 3 | 2 |
64,389 | 2.29938 | 1.63245 | 1.2578 | 3.8931 | 71.42 | -0.2724 | 0.0137 | 0.2862 | 1,063.4955 | 0.146349 | -439.102313 | -439.093226 | -439.092282 | -439.136163 | 33.073 | CC1(C)OCOC1C#N | CC1(C)OCOC1C#N | true | CCC1CCCC1(C)C | C1COCO1 | 127.143 | 30.517 | 0.66148 | 3 | 0 |
108,925 | 3.7395 | 1.01234 | 0.91224 | 1.972 | 84.99 | -0.2314 | 0.0105 | 0.2419 | 1,388.4443 | 0.181469 | -387.097669 | -387.088531 | -387.087587 | -387.131561 | 34.791 | CCC1=CC2(C)OC2C1 | CCC1=CC2(C)OC2C1 | true | CCC1CC2CC2(C)C1 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
119,755 | 4.22518 | 0.81125 | 0.69241 | 6.4684 | 87.64 | -0.211 | -0.0026 | 0.2084 | 1,636.6064 | 0.171102 | -403.203933 | -403.194321 | -403.193376 | -403.239652 | 34.418 | CCNC1=CC(=O)CC1 | CCNC1=CC(=O)CC1 | true | CCCC1CCC(C)C1 | O=C1C=CCC1 | 125.171 | 36.0007 | 0.8427 | 2 | 1 |
98,929 | 4.05674 | 0.90097 | 0.74067 | 3.4155 | 78.11 | -0.2445 | -0.0452 | 0.1993 | 1,468.6247 | 0.12348 | -434.0832 | -434.073515 | -434.072571 | -434.118719 | 33.855 | CNC(=O)NC(=N)C#C | C#CC(=N)NC(=O)NC | false | CCC(C)CC(C)CC | 125.131 | 34.1511 | -0.47413 | 2 | 3 | |
3,351 | 4.7092 | 2.92493 | 2.20415 | 0.154 | 68.34 | -0.2333 | 0.0284 | 0.2618 | 655.5053 | 0.151198 | -272.586248 | -272.580455 | -272.579511 | -272.615671 | 23.235 | C1CC2C=CCC12 | C1=CC2CCC2C1 | false | C1CC2CCC2C1 | C1=CC2CCC2C1 | 94.157 | 29.971 | 1.9725 | 0 | 0 |
49,213 | 4.84859 | 1.02072 | 0.84759 | 1.9858 | 74.03 | -0.2358 | -0.053 | 0.1828 | 1,256.8685 | 0.114615 | -454.020281 | -454.0122 | -454.011256 | -454.054791 | 28.849 | O=CC1=CNC(=O)NC1 | O=CC1=CNC(=O)NC1 | true | CCC1CCC(C)CC1 | O=C1NC=CCN1 | 126.115 | 30.6814 | -0.618 | 2 | 2 |
66,397 | 2.31891 | 1.54235 | 1.28835 | 2.3989 | 77.07 | -0.2503 | 0.0067 | 0.257 | 1,059.266 | 0.122199 | -400.686144 | -400.677631 | -400.676686 | -400.719185 | 31.923 | CC12C(OC1=N)C2C#C | C#CC1C2OC(=N)C12C | false | CCC1C2CC(C)C12C | N=C1OC2CC12 | 121.139 | 33.0297 | 0.63177 | 2 | 1 |
49,806 | 2.73402 | 1.57324 | 1.00481 | 4.7916 | 71.11 | -0.2382 | -0.0167 | 0.2215 | 1,101.4968 | 0.114857 | -454.023024 | -454.015305 | -454.014361 | -454.05582 | 28.157 | O=CN1C=CCNC1=O | O=CN1C=CCNC1=O | true | CCC1CCCCC1C | O=C1NC=CCN1 | 126.115 | 30.4417 | -0.3183 | 2 | 1 |
7,630 | 4.15022 | 1.30686 | 1.26536 | 2.8419 | 72.81 | -0.2588 | 0.0298 | 0.2886 | 1,065.4792 | 0.164859 | -365.074992 | -365.066481 | -365.065537 | -365.108123 | 31.546 | CC(C)C1CC(=N)O1 | CC(C)C1CC(=N)O1 | true | CC1CC(C(C)C)C1 | N=C1CCO1 | 113.16 | 32.0547 | 1.40857 | 2 | 1 |
119,991 | 2.27454 | 0.94967 | 0.79693 | 2.5763 | 82.77 | -0.2385 | 0.0754 | 0.314 | 1,568.7381 | 0.203584 | -425.395727 | -425.384712 | -425.383767 | -425.432488 | 39.087 | COC1C(C)C1CCO | COC1C(C)C1CCO | true | CCCC1C(C)C1CC | C1CC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
16,655 | 3.25508 | 2.20211 | 1.50881 | 3.7365 | 60.7 | -0.2416 | -0.0311 | 0.2105 | 821.0519 | 0.11978 | -399.789718 | -399.782839 | -399.781895 | -399.820942 | 26.247 | OC1CC2NC2C1=O | O=C1C(O)CC2NC12 | false | CC1CC2CC2C1C | O=C1CCC2NC12 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
119,344 | 4.01108 | 1.01777 | 0.96952 | 2.7611 | 76.28 | -0.2279 | 0.0814 | 0.3093 | 1,303.9985 | 0.158702 | -422.9392 | -422.930954 | -422.93001 | -422.972757 | 30.734 | COCC12C3CC1OC23 | COCC12C3CC1C2O3 | false | CCCC12C3CC1C2C3 | C1C2OC3C1C23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
125,555 | 5.56418 | 1.38316 | 1.11545 | 1.8519 | 65.5 | -0.2599 | -0.0329 | 0.227 | 1,009.2293 | 0.091762 | -448.930161 | -448.923565 | -448.922621 | -448.961424 | 24.279 | CC1=NN2N=COC2=N1 | Cc1nc2ocnn2n1 | false | CC1CC2CCCC2C1 | c1nc2ocnn2n1 | 124.103 | 27.785 | 0.02572 | 5 | 0 |
42,553 | 4.65673 | 1.24551 | 1.11867 | 0.9459 | 66.14 | -0.2731 | -0.0325 | 0.2406 | 1,019.2232 | 0.089909 | -415.5685 | -415.561768 | -415.560824 | -415.59992 | 25.351 | O=C1C2C3C(C2C#N)N13 | N#CC1C2C(=O)N3C1C23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C2N13 | 120.111 | 27.015 | -0.65102 | 2 | 0 |
69,965 | 2.40539 | 1.84046 | 1.34417 | 1.6726 | 84.95 | -0.2136 | 0.0781 | 0.2918 | 1,064.4937 | 0.194115 | -367.154993 | -367.146472 | -367.145528 | -367.18726 | 34.582 | CC12CN1C1CCC21C | CC12CCC1N1CC12C | false | CC12CCC1C1CC12C | C1CC2C1C1CN21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
11,178 | 3.97398 | 1.58491 | 1.38527 | 4.1984 | 62.76 | -0.269 | 0.0079 | 0.2768 | 900.0279 | 0.107131 | -382.551415 | -382.544295 | -382.543351 | -382.58309 | 26.337 | O=C1CCC(O1)C#C | C#CC1CCC(=O)O1 | false | CCC1CCC(C)C1 | O=C1CCCO1 | 110.112 | 27.947 | 0.3252 | 2 | 0 |
124,065 | 3.9039 | 1.63065 | 1.15854 | 4.8063 | 65.56 | -0.2511 | -0.0346 | 0.2165 | 949.0489 | 0.0923 | -452.742212 | -452.735884 | -452.73494 | -452.774013 | 23.506 | C1OC=NC2=NOC=C12 | C1=Nc2nocc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2nocc2CO1 | 124.099 | 29.444 | 0.8646 | 4 | 0 |
121,349 | 2.7044 | 1.00983 | 0.81561 | 1.3032 | 75.03 | -0.2523 | 0.0819 | 0.3342 | 1,452.6095 | 0.181857 | -461.359858 | -461.350061 | -461.349117 | -461.395367 | 35.075 | CC1OCOC1CCO | CC1OCOC1CCO | true | CCCC1CCCC1C | C1COCO1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
102,662 | 2.95355 | 0.78547 | 0.69533 | 3.1457 | 82.43 | -0.2443 | 0.0611 | 0.3054 | 1,703.1924 | 0.205003 | -425.403941 | -425.39354 | -425.392596 | -425.440233 | 38.224 | OCC(CO)CC1CC1 | OCC(CO)CC1CC1 | true | CCC(CC)CC1CC1 | C1CC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
60,584 | 3.78065 | 1.02094 | 0.93425 | 3.1476 | 71.27 | -0.2283 | 0.0684 | 0.2967 | 1,288.6307 | 0.158609 | -460.112212 | -460.103532 | -460.102588 | -460.145907 | 33.248 | OC(C1CO1)C1CC1O | OC1CC1C(O)C1CO1 | false | CC1CC1C(C)C1CC1 | C1CC1CC1CO1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
11,932 | 3.28486 | 1.89272 | 1.53814 | 5.7489 | 64.15 | -0.2421 | -0.0043 | 0.2378 | 842.9963 | 0.107372 | -378.679196 | -378.672006 | -378.671062 | -378.710441 | 27.13 | NC12CC1(OC2)C#N | N#CC12CC1(N)CO2 | false | CCC12CCC1(C)C2 | C1OC2CC12 | 110.116 | 25.8314 | -0.61982 | 3 | 1 |
70,068 | 2.76825 | 1.62907 | 1.19504 | 4.0133 | 81.21 | -0.2331 | -0.034 | 0.199 | 1,067.0142 | 0.148424 | -401.959271 | -401.951418 | -401.950474 | -401.99148 | 31.041 | CC12CC1C=CC(=N)O2 | CC12CC1C=CC(=N)O2 | true | CC1CCC2CC2(C)C1 | N=C1C=CC2CC2O1 | 123.155 | 34.4637 | 1.32867 | 2 | 1 |
97,505 | 3.36053 | 0.75639 | 0.62817 | 3.882 | 89.68 | -0.2367 | -0.0129 | 0.2238 | 1,817.6748 | 0.16839 | -403.155457 | -403.144303 | -403.143359 | -403.193523 | 37.645 | CCC#CC(=O)N(C)C | CCC#CC(=O)N(C)C | true | CCCCC(C)C(C)C | 125.171 | 36.761 | 0.488 | 1 | 0 | |
29,958 | 3.32751 | 1.23825 | 0.91275 | 7.6553 | 79.89 | -0.2338 | -0.03 | 0.2038 | 1,241.4191 | 0.135876 | -418.064409 | -418.055492 | -418.054547 | -418.098298 | 31.393 | CN1C=NC(C=O)=C1C | Cc1c(C=O)ncn1C | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 124.143 | 33.3325 | 0.54102 | 3 | 0 |
17,812 | 4.01423 | 1.44561 | 1.31625 | 1.3615 | 75.58 | -0.2607 | 0.0768 | 0.3375 | 1,026.7949 | 0.177518 | -348.949651 | -348.941769 | -348.940825 | -348.981985 | 30.658 | CC(O)C1C2CC1C2 | CC(O)C1C2CC1C2 | true | CC(C)C1C2CC1C2 | C1C2CC1C2 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
26,807 | 3.72847 | 1.17644 | 0.89529 | 5.6276 | 71.7 | -0.2104 | -0.0529 | 0.1575 | 1,172.8559 | 0.077852 | -468.838657 | -468.830611 | -468.829666 | -468.871295 | 28.832 | NC1=C(O)N=C(O1)C#N | N#Cc1nc(O)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 125.087 | 27.2952 | -0.16592 | 5 | 2 |
182 | 9.72664 | 2.54748 | 2.08411 | 1.2383 | 49.95 | -0.23 | 0.0026 | 0.2326 | 576.9778 | 0.096619 | -302.472397 | -302.466506 | -302.465561 | -302.501719 | 20.934 | ON=C1CNC1 | ON=C1CNC1 | true | CCC1CCC1 | N=C1CNC1 | 86.094 | 22.0912 | -0.5802 | 3 | 2 |
122,759 | 5.24061 | 0.5696 | 0.52038 | 3.3133 | 80.41 | -0.294 | -0.0518 | 0.2422 | 2,081.9671 | 0.157974 | -419.2277 | -419.217495 | -419.216551 | -419.264243 | 35.126 | CCCCOC(=N)C#N | CCCCOC(=N)C#N | true | CCCCCC(C)CC | 126.159 | 34.1997 | 1.30395 | 3 | 1 | |
9,489 | 2.96804 | 1.68511 | 1.52089 | 3.7435 | 68.98 | -0.2473 | 0.0253 | 0.2726 | 927.0374 | 0.142899 | -360.026896 | -360.018595 | -360.017651 | -360.059276 | 30.795 | CC1NCC1(N)C#N | CC1NCC1(N)C#N | true | CCC1(C)CCC1C | C1CNC1 | 111.148 | 29.9961 | -0.80082 | 3 | 2 |
121,739 | 6.11072 | 0.54516 | 0.52435 | 4.2066 | 82.39 | -0.2425 | 0.0307 | 0.2732 | 2,197.1151 | 0.19163 | -441.505356 | -441.493896 | -441.492952 | -441.544828 | 38.582 | CCCNC(=O)COC | CCCNC(=O)COC | true | CCCCC(C)CCC | 131.175 | 35.1767 | 0.159 | 2 | 1 | |
28,950 | 3.08503 | 1.16978 | 0.92368 | 1.1101 | 79.92 | -0.2045 | -0.0389 | 0.1655 | 1,261.009 | 0.146793 | -401.993007 | -401.984036 | -401.983092 | -402.027947 | 32.173 | CC1=CC=CN1CC=O | Cc1cccn1CC=O | false | CCCC1CCCC1C | c1cc[nH]c1 | 123.155 | 35.233 | 0.99542 | 2 | 0 |
11,605 | 6.001 | 0.96088 | 0.87743 | 2.5071 | 65.46 | -0.2624 | 0.0597 | 0.322 | 1,303.162 | 0.142038 | -401.031379 | -401.022817 | -401.021872 | -401.065786 | 30.506 | NC(=O)OCC1CC1 | NC(=O)OCC1CC1 | true | CC(C)CCC1CC1 | C1CC1 | 115.132 | 28.2594 | 0.4917 | 2 | 1 |
883 | 6.80041 | 2.23383 | 1.69925 | 4.7534 | 52.51 | -0.2119 | 0.0277 | 0.2397 | 692.3648 | 0.090742 | -360.576433 | -360.57016 | -360.569216 | -360.606411 | 22.713 | CC1=CNC(=O)O1 | Cc1c[nH]c(=O)o1 | false | CC1CCC(C)C1 | O=c1[nH]cco1 | 99.089 | 24.0657 | 0.27632 | 2 | 1 |
130,193 | 3.53324 | 1.76057 | 1.17767 | 3.3149 | 69.18 | -0.1976 | 0.0164 | 0.214 | 955.9034 | 0.104945 | -429.073346 | -429.0663 | -429.065356 | -429.104604 | 27.038 | NC1=NNC2=NC=CN12 | Nc1n[nH]c2nccn12 | false | CC1CCC2CCCC12 | c1cn2cn[nH]c2n1 | 123.119 | 31.7501 | -0.3604 | 4 | 2 |
77,920 | 2.31251 | 1.43365 | 1.38302 | 2.8168 | 71.58 | -0.2357 | 0.0657 | 0.3014 | 1,069.1314 | 0.158171 | -460.107914 | -460.099015 | -460.098071 | -460.140642 | 34.922 | OC1C2C(O)C1(C)C2O | CC12C(O)C(C1O)C2O | false | CC1C2C(C)C1(C)C2C | C1C2CC1C2 | 130.143 | 29.6174 | -1.2812 | 3 | 3 |
92,108 | 2.66015 | 1.67074 | 1.39852 | 1.5677 | 81.17 | -0.2177 | 0.0874 | 0.3051 | 1,047.1192 | 0.183218 | -387.073211 | -387.065141 | -387.064197 | -387.105267 | 32.559 | CC1CC2OC3(C)C2C13 | CC1CC2OC3(C)C1C23 | false | CC1CC2CC3(C)C1C23 | C1CC2C3OC1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
113,059 | 2.23606 | 1.22351 | 1.00866 | 3.7892 | 76.35 | -0.2444 | -0.0278 | 0.2166 | 1,297.7203 | 0.170023 | -440.281303 | -440.271751 | -440.270807 | -440.316283 | 34.867 | CCC1NC(CO)C1=O | CCC1NC(CO)C1=O | true | CCC1CC(CC)C1C | O=C1CNC1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
91,240 | 3.51232 | 1.17389 | 1.02282 | 4.4071 | 74.55 | -0.2671 | 0.0121 | 0.2792 | 1,209.657 | 0.160844 | -423.0754 | -423.067496 | -423.066552 | -423.108135 | 30.395 | CC1CC2OC(=O)C2C1 | CC1CC2OC(=O)C2C1 | true | CC1CC2CC(C)C2C1 | O=C1OC2CCCC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
18,315 | 3.85079 | 2.14675 | 1.48132 | 2.1929 | 63.35 | -0.2381 | -0.0319 | 0.2061 | 803.7322 | 0.109076 | -378.708312 | -378.702032 | -378.701088 | -378.738816 | 23.983 | O=C1CN=C2NCC12 | O=C1CN=C2NCC12 | true | CC1CCC2CCC12 | O=C1CN=C2NCC12 | 110.116 | 28.8017 | -0.813 | 3 | 1 |
40,863 | 3.85387 | 1.42874 | 1.31321 | 1.7166 | 81.42 | -0.2369 | 0.0754 | 0.3122 | 1,041.373 | 0.173231 | -365.941705 | -365.934613 | -365.933669 | -365.973127 | 29.137 | C1CC2(C1)C1C3CC2N13 | C1CC2(C1)C1CC3C2N31 | false | C1CC2(C1)C1CC3C1C32 | C1CC2(C1)C1CC3C2N31 | 121.183 | 34.104 | 0.9954 | 1 | 0 |
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