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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
21,279 | 6.98535 | 1.35918 | 1.15435 | 2.6809 | 64.36 | -0.2246 | 0.0135 | 0.2381 | 1,017.8932 | 0.120156 | -395.999866 | -395.992138 | -395.991193 | -396.032311 | 26.641 | COC1=NN(C)C=N1 | COc1ncn(C)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 113.12 | 27.555 | -0.1763 | 4 | 0 |
56,677 | 2.42588 | 1.25392 | 1.13893 | 1.3214 | 83.68 | -0.2611 | 0.0321 | 0.2932 | 1,219.3078 | 0.180077 | -387.044049 | -387.034098 | -387.033154 | -387.078437 | 37.783 | CC1(CCC1)C(O)C#C | C#CC(O)C1(C)CCC1 | false | CCC(C)C1(C)CCC1 | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
46,701 | 2.98937 | 1.8006 | 1.37025 | 4.2771 | 70.98 | -0.2374 | 0.0189 | 0.2563 | 941.2056 | 0.139717 | -418.000592 | -417.993666 | -417.992722 | -418.032055 | 27.296 | O=C1NCC2C3CC1N23 | O=C1NCC2C3CC1N23 | true | CC1CCC2C3CC1C23 | O=C1NCC2C3CC1N23 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
6,223 | 3.4652 | 1.45026 | 1.35197 | 1.3203 | 77.74 | -0.2586 | 0.0696 | 0.3282 | 1,066.3722 | 0.20014 | -350.233076 | -350.224245 | -350.2233 | -350.266195 | 34.549 | CC1CCC(C)(O)C1 | CC1CCC(C)(O)C1 | true | CC1CCC(C)(C)C1 | C1CCCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
7,740 | 3.42187 | 1.83057 | 1.23155 | 5.702 | 71.25 | -0.2129 | -0.0193 | 0.1936 | 945.8534 | 0.132836 | -379.949345 | -379.942044 | -379.941099 | -379.980678 | 28.229 | NC1=CC(=O)CNC1 | NC1=CC(=O)CNC1 | true | CC1CCCC(C)C1 | O=C1C=CCNC1 | 112.132 | 30.1471 | -0.9987 | 3 | 2 |
46,511 | 3.64095 | 1.20491 | 1.0387 | 4.04 | 75.92 | -0.2371 | 0.0328 | 0.2698 | 1,174.9634 | 0.162292 | -419.229533 | -419.22156 | -419.220616 | -419.262213 | 30.991 | O=C1CCC2(CN2)CN1 | O=C1CCC2(CN1)CN2 | false | CC1CCC2(CC1)CC2 | O=C1CCC2(CN1)CN2 | 126.159 | 32.9774 | -0.7616 | 2 | 2 |
129,375 | 4.56323 | 1.05535 | 0.86039 | 2.6238 | 71.92 | -0.2364 | -0.0398 | 0.1967 | 1,268.5018 | 0.114153 | -450.130652 | -450.122358 | -450.121414 | -450.164058 | 31.228 | NC(=N)C1=CC(N)=NO1 | N=C(N)c1cc(N)no1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 126.119 | 31.9315 | -0.45913 | 4 | 3 |
44,991 | 3.78302 | 1.19503 | 1.03072 | 2.4236 | 70.75 | -0.2626 | -0.0355 | 0.2272 | 1,117.6963 | 0.113421 | -416.828093 | -416.820588 | -416.819644 | -416.860412 | 28.416 | O=C1CC2NC2(C1)C#N | N#CC12CC(=O)CC1N2 | false | CCC12CC(C)CC1C2 | O=C1CC2NC2C1 | 122.127 | 29.5087 | -0.41652 | 3 | 1 |
104,873 | 2.14682 | 1.60166 | 1.24864 | 3.7832 | 72.59 | -0.2508 | -0.0014 | 0.2494 | 1,101.4456 | 0.157805 | -460.152809 | -460.143629 | -460.142685 | -460.186784 | 33.802 | COC1(CO)OCC=C1 | COC1(CO)C=CCO1 | false | CCC1(CC)CCCC1 | C1=CCOC1 | 130.143 | 31.9178 | -0.0922 | 3 | 1 |
93,382 | 2.83897 | 1.52019 | 1.16599 | 2.4109 | 71.28 | -0.2423 | -0.0227 | 0.2196 | 1,058.4861 | 0.149783 | -439.089925 | -439.082238 | -439.081294 | -439.122232 | 30.307 | OC1CCC(=O)C2NC12 | O=C1CCC(O)C2NC12 | false | CC1CCC(C)C2CC12 | O=C1CCCC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
43,227 | 2.30559 | 1.86349 | 1.82538 | 3.3799 | 71.98 | -0.2263 | -0.0195 | 0.2068 | 894.2584 | 0.138642 | -421.841399 | -421.834594 | -421.83365 | -421.872331 | 27.578 | O=C1C2CCOC1C=C2 | O=C1C2C=CC1OCC2 | false | CC1C2CCCC1CC2 | O=C1C2C=CC1OCC2 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
126,425 | 2.92956 | 1.26235 | 0.94568 | 2.0113 | 75.59 | -0.1975 | 0.0378 | 0.2353 | 1,253.3039 | 0.148109 | -435.283289 | -435.273623 | -435.272679 | -435.317837 | 34.919 | CCC1=NNC(N)=C1O | CCc1n[nH]c(N)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.147 | 34.0429 | 0.2599 | 3 | 3 |
49,755 | 3.6767 | 1.34796 | 1.16127 | 3.8477 | 80.16 | -0.2129 | -0.0078 | 0.2051 | 1,077.3189 | 0.150782 | -401.969322 | -401.962328 | -401.961384 | -402.000693 | 28.341 | O=CN1C=CC2CC1C2 | O=CN1C=CC2CC1C2 | true | CCC1CCC2CC1C2 | C1=CC2CC(C2)N1 | 123.155 | 33.555 | 0.7507 | 1 | 0 |
3,907 | 5.94607 | 3.05861 | 2.0197 | 4.9976 | 47.1 | -0.2823 | -0.1176 | 0.1647 | 560.0165 | 0.05554 | -375.359407 | -375.354211 | -375.353267 | -375.38892 | 18.138 | O=C1ON=CC=N1 | O=c1nccno1 | false | CC1CCCCC1 | O=c1nccno1 | 98.061 | 20.568 | -0.5702 | 4 | 0 |
66,683 | 2.50469 | 1.96792 | 1.62532 | 1.2449 | 78.37 | -0.2273 | 0.0772 | 0.3045 | 932.5765 | 0.159525 | -385.818066 | -385.81061 | -385.809665 | -385.849346 | 30.796 | CC12C3C4C1CC4C23O | CC12C3CC4C3C1C42O | false | CC12C3CC4C3C1C42C | C1C2C3C1C1C2C31 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
93,300 | 2.2407 | 1.83585 | 1.12907 | 4.8441 | 72.61 | -0.2319 | -0.0213 | 0.2106 | 1,072.8812 | 0.148056 | -439.084585 | -439.076259 | -439.075315 | -439.117537 | 31.754 | OC1CCC(=O)C11CN1 | O=C1CCC(O)C12CN2 | false | CC1CCC(C)C12CC2 | O=C1CCCC12CN2 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
113,884 | 2.75923 | 0.96053 | 0.83171 | 3.0502 | 76.53 | -0.2403 | 0.0288 | 0.2692 | 1,459.9444 | 0.169154 | -440.296889 | -440.286437 | -440.285493 | -440.333811 | 36.576 | CC(=O)NC1CC1CO | CC(=O)NC1CC1CO | true | CCC1CC1CC(C)C | C1CC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
69,994 | 3.02247 | 1.70448 | 1.60701 | 2.9327 | 73.15 | -0.2397 | 0.084 | 0.3237 | 937.2902 | 0.161128 | -423.008505 | -423.001506 | -423.000562 | -423.039437 | 29.138 | CC12OC1C1CC2CO1 | CC12OC1C1CC2CO1 | true | CC12CC1C1CCC2C1 | C1OC2CC1C1OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
105,838 | 2.09001 | 1.57416 | 1.23109 | 2.1326 | 80.21 | -0.2258 | -0.018 | 0.2079 | 1,146.9423 | 0.169149 | -403.126406 | -403.117009 | -403.116064 | -403.160785 | 34.59 | CCC12C(CC1=O)N2C | CCC12C(=O)CC1N2C | false | CCC12C(C)CC1C2C | O=C1CC2NC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
102,526 | 2.41221 | 1.04564 | 0.85683 | 1.8939 | 73.39 | -0.2479 | 0.0241 | 0.2721 | 1,382.7253 | 0.156206 | -460.106916 | -460.096318 | -460.095374 | -460.142623 | 38.233 | OCC(CO)C(O)C#C | C#CC(O)C(CO)CO | false | CCC(C)C(CC)CC | 130.143 | 32.5014 | -1.4187 | 3 | 3 | |
2,515 | 2.99604 | 2.30106 | 1.38386 | 2.5765 | 58.27 | -0.2805 | -0.0514 | 0.2291 | 846.3506 | 0.111493 | -324.603415 | -324.595523 | -324.594579 | -324.636101 | 26.521 | CCC(C=O)C#N | CCC(C#N)C=O | false | CCC(CC)CC | 97.117 | 25.458 | 0.73508 | 2 | 0 | |
119,454 | 4.25713 | 0.86877 | 0.79205 | 3.0379 | 69.26 | -0.2702 | 0.0002 | 0.2704 | 1,418.4425 | 0.134842 | -458.956035 | -458.94743 | -458.946486 | -458.990083 | 31.439 | OCCC12CC1C(=O)O2 | O=C1OC2(CCO)CC12 | false | CCCC12CC(C)C1C2 | O=C1OC2CC12 | 128.127 | 28.6328 | -0.3157 | 3 | 1 |
102,211 | 3.2895 | 0.73986 | 0.64116 | 3.1222 | 80.97 | -0.2582 | 0.0247 | 0.2829 | 1,750.2335 | 0.145187 | -401.937225 | -401.926472 | -401.925528 | -401.975368 | 36.127 | CC#CCC(CO)C#N | CC#CCC(C#N)CO | false | CCCCC(CC)CC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
32,306 | 2.70961 | 1.57877 | 1.00392 | 1.9848 | 72.44 | -0.2211 | -0.0324 | 0.1887 | 1,115.2255 | 0.114754 | -453.99947 | -453.991877 | -453.990932 | -454.031739 | 28.221 | COC1=CN=CNC1=O | COc1cnc[nH]c1=O | false | CCC1CCCCC1C | O=c1ccnc[nH]1 | 126.115 | 31.4097 | -0.2215 | 3 | 1 |
20,009 | 4.43776 | 1.36022 | 1.1875 | 3.0136 | 62.57 | -0.2585 | -0.0456 | 0.2129 | 998.4349 | 0.118099 | -399.748266 | -399.740734 | -399.73979 | -399.78065 | 26.812 | O=CC1OC1C1CN1 | O=CC1OC1C1CN1 | true | CCC1CC1C1CC1 | C1NC1C1CO1 | 113.116 | 26.5157 | -1.0755 | 3 | 1 |
113,566 | 4.1976 | 0.93449 | 0.85726 | 1.2529 | 90.54 | -0.2181 | 0.0187 | 0.2368 | 1,456.0307 | 0.195133 | -367.210499 | -367.20143 | -367.200486 | -367.244742 | 34.485 | CCC1NC11CCC=C1 | CCC1NC12C=CCC2 | false | CCC1CC12CCCC2 | C1=CC2(CC1)CN2 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
102,599 | 3.19078 | 0.69451 | 0.60213 | 3.3907 | 84.1 | -0.2418 | 0.0543 | 0.2961 | 1,874.6228 | 0.179985 | -424.196809 | -424.185525 | -424.184581 | -424.235237 | 38.99 | CC#CCC(CO)CO | CC#CCC(CO)CO | true | CCCCC(CC)CC | 128.171 | 35.7286 | 0.0006 | 2 | 2 | |
32,877 | 6.26471 | 0.80288 | 0.7205 | 2.4743 | 76.82 | -0.1779 | 0.0425 | 0.2204 | 1,558.2259 | 0.148509 | -435.291893 | -435.282556 | -435.281612 | -435.326997 | 33.292 | COCC1=NC(N)=CN1 | COCc1nc(N)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 127.147 | 33.7131 | 0.1383 | 3 | 2 |
94,721 | 3.18476 | 1.18885 | 1.02221 | 2.0256 | 77.83 | -0.2492 | 0.0727 | 0.3219 | 1,223.9093 | 0.183425 | -424.225147 | -424.216532 | -424.215588 | -424.257804 | 34.719 | OC1CCC2(O)CC2C1 | OC1CCC2(O)CC2C1 | true | CC1CCC2(C)CC2C1 | C1CCC2CC2C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
35,694 | 2.50046 | 1.49351 | 1.10484 | 3.3219 | 68.63 | -0.2648 | 0.0067 | 0.2715 | 1,089.8808 | 0.124139 | -437.850601 | -437.842549 | -437.841605 | -437.884235 | 28.769 | N#CC1COC11COC1 | N#CC1COC12COC2 | false | CCC1CCC12CCC2 | C1CC2(COC2)O1 | 125.127 | 28.605 | -0.07462 | 3 | 0 |
112,584 | 3.29049 | 0.96211 | 0.90203 | 4.3392 | 80.17 | -0.273 | 0.0136 | 0.2866 | 1,402.7295 | 0.169087 | -403.159663 | -403.149905 | -403.148961 | -403.194693 | 35.514 | CCC1CC(C)(O1)C#N | CCC1CC(C)(C#N)O1 | false | CCC1CC(C)(CC)C1 | C1COC1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
72,884 | 2.84376 | 1.50497 | 1.20896 | 1.4987 | 82.73 | -0.2203 | 0.0786 | 0.2989 | 1,124.1969 | 0.181608 | -387.053082 | -387.044604 | -387.04366 | -387.085968 | 33.663 | CC12CCC1C1(CC1)O2 | CC12CCC1C1(CC1)O2 | true | CC12CCC1C1(CC1)C2 | C1CC2C1OC21CC1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
88,589 | 2.67566 | 1.12366 | 0.94231 | 0.2716 | 87.52 | -0.2058 | 0.0814 | 0.2872 | 1,378.4198 | 0.204138 | -384.400548 | -384.390205 | -384.389261 | -384.436289 | 37.854 | CC1C(C2CN2C)N1C | CC1C(C2CN2C)N1C | true | CC1CC1C1C(C)C1C | C1NC1C1CN1 | 126.203 | 37.431 | 0.0029 | 2 | 0 |
37,866 | 3.15158 | 2.16126 | 1.73779 | 0.2569 | 83.07 | -0.2286 | 0.015 | 0.2436 | 851.525 | 0.16361 | -348.701467 | -348.695714 | -348.69477 | -348.731016 | 26.272 | C1C2C3CC4C=CC13C24 | C1=CC23CC4C2CC1C43 | false | C1CC23CC4C2CC1C43 | C1=CC23CC4C2CC1C43 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
37,773 | 2.77593 | 2.02122 | 1.46051 | 1.495 | 83.6 | -0.2179 | -0.0334 | 0.1845 | 927.9661 | 0.15138 | -364.776797 | -364.770264 | -364.769319 | -364.807313 | 27.499 | C1C2C3C=CC=CC1N23 | C1=CC2CC3C(C=C1)N23 | false | C1CCC2C3CC(C1)C23 | C1=CC2CC3C(C=C1)N23 | 119.167 | 36.1 | 0.9375 | 1 | 0 |
15,450 | 3.2742 | 1.9509 | 1.34337 | 2.6788 | 68.75 | -0.2419 | -0.0262 | 0.2157 | 889.9594 | 0.105948 | -345.394512 | -345.387213 | -345.386269 | -345.426651 | 27.056 | O=C1CC=CC1C#C | C#CC1C=CCC1=O | false | CCC1CCCC1C | O=C1CC=CC1 | 106.124 | 31.087 | 0.7648 | 1 | 0 |
103,891 | 2.95245 | 1.00824 | 0.91709 | 2.4532 | 76.44 | -0.2455 | 0.0263 | 0.2718 | 1,347.6143 | 0.169138 | -440.292116 | -440.281883 | -440.280939 | -440.327776 | 36.619 | CC1(CO)CC1NC=O | CC1(CO)CC1NC=O | true | CCCC1CC1(C)CC | C1CC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
29,266 | 5.51168 | 0.9261 | 0.84076 | 1.0526 | 81.82 | -0.1967 | 0.032 | 0.2287 | 1,387.1504 | 0.148348 | -401.968443 | -401.959983 | -401.959038 | -402.001944 | 31.42 | CC1=CNC(=C1)C1CO1 | Cc1c[nH]c(C2CO2)c1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(C2CO2)c1 | 123.155 | 34.2227 | 1.39442 | 1 | 1 |
125,782 | 7.26513 | 0.87141 | 0.78546 | 2.2593 | 63.17 | -0.2885 | -0.0496 | 0.2389 | 1,359.8263 | 0.087815 | -489.905856 | -489.897782 | -489.896837 | -489.939618 | 27.402 | CC1=NOC(OC=O)=N1 | Cc1noc(OC=O)n1 | false | CCCC1CCC(C)C1 | c1ncon1 | 128.087 | 25.727 | -0.08678 | 5 | 0 |
96,676 | 3.7545 | 0.77182 | 0.65499 | 2.8223 | 76.22 | -0.2422 | 0.0278 | 0.27 | 1,705.7601 | 0.15577 | -456.379542 | -456.3683 | -456.367355 | -456.418324 | 37.496 | CN=C(C)OCC(N)=O | CN=C(C)OCC(N)=O | true | CCC(C)CCC(C)C | 130.147 | 34.1794 | -0.4635 | 3 | 1 | |
112,348 | 2.2316 | 1.51908 | 0.95384 | 3.3812 | 78.86 | -0.2498 | -0.0298 | 0.22 | 1,239.2947 | 0.146884 | -439.112412 | -439.103403 | -439.102459 | -439.146387 | 32.552 | COC1OC(=N)C=C1C | COC1OC(=N)C=C1C | true | CCC1CC(C)CC1C | N=C1C=CCO1 | 127.143 | 33.3657 | 0.91267 | 3 | 1 |
15,868 | 2.39165 | 2.2381 | 1.39798 | 3.0166 | 68.45 | -0.2657 | 0.0195 | 0.2851 | 930.5686 | 0.14128 | -363.871192 | -363.862866 | -363.861922 | -363.904232 | 30.01 | CC1OC(C)C1C#N | CC1OC(C)C1C#N | true | CCC1C(C)CC1C | C1COC1 | 111.144 | 29.112 | 0.93338 | 2 | 0 |
47,955 | 4.99017 | 0.65041 | 0.61167 | 1.445 | 78.24 | -0.2728 | -0.0874 | 0.1853 | 1,736.7334 | 0.099074 | -436.640806 | -436.631824 | -436.630879 | -436.676426 | 29.826 | O=CC#CC(=O)C1CN1 | O=CC#CC(=O)C1CN1 | true | CCCCC(C)C1CC1 | C1CN1 | 123.111 | 30.6377 | -1.2704 | 3 | 1 |
127,162 | 4.29358 | 1.05778 | 0.85328 | 1.5287 | 75.88 | -0.2166 | -0.0164 | 0.2002 | 1,278.3584 | 0.125232 | -434.050358 | -434.042076 | -434.041132 | -434.084471 | 29.678 | CN(C=N)C1=CON=C1 | CN(C=N)c1cnoc1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 125.131 | 33.6897 | 0.71787 | 3 | 1 |
119,844 | 4.38555 | 0.96205 | 0.84465 | 0.9625 | 81.2 | -0.2376 | 0.0345 | 0.2721 | 1,428.3558 | 0.172084 | -403.15931 | -403.150805 | -403.149861 | -403.192882 | 32.104 | CCOC1=NCC2CC12 | CCOC1=NCC2CC12 | true | CCCC1CCC2CC12 | C1=NCC2CC12 | 125.171 | 35.525 | 1.0711 | 2 | 0 |
16,295 | 3.49251 | 1.78984 | 1.47846 | 3.8785 | 63.58 | -0.2638 | 0.0025 | 0.2663 | 854.7453 | 0.108228 | -378.686112 | -378.679189 | -378.678245 | -378.717242 | 26.173 | OC1CC2NC12C#N | N#CC12NC1CC2O | false | CCC12CC1CC2C | C1CC2NC12 | 110.116 | 25.8915 | -1.01482 | 3 | 2 |
132,716 | 6.05993 | 1.01959 | 0.87275 | 1.1648 | 74.4 | -0.256 | -0.0676 | 0.1884 | 1,185.006 | 0.077478 | -439.648007 | -439.641033 | -439.640089 | -439.679651 | 26.143 | FC1=CN=C(C=N1)C#C | C#Cc1cnc(F)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 122.102 | 29.925 | 0.597 | 2 | 0 |
64,333 | 2.50072 | 1.49027 | 1.19107 | 4.7883 | 76.99 | -0.239 | 0.0507 | 0.2897 | 1,131.6644 | 0.17048 | -440.314345 | -440.305296 | -440.304352 | -440.348294 | 34.294 | CC1(C)CCOC(=N)O1 | CC1(C)CCOC(=N)O1 | true | CC1CCCC(C)(C)C1 | N=C1OCCCO1 | 129.159 | 33.4597 | 1.13667 | 3 | 1 |
29,520 | 3.07859 | 1.53226 | 1.04468 | 0.7524 | 79.7 | -0.1586 | 0.0624 | 0.221 | 1,122.52 | 0.151479 | -398.146068 | -398.137939 | -398.136995 | -398.178385 | 31.53 | NC1=CNC2=C1CCN2 | Nc1c[nH]c2c1CCN2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)NCC2 | 123.159 | 37.3988 | 0.5649 | 2 | 3 |
130,280 | 3.34907 | 1.47959 | 1.02663 | 1.6126 | 65.58 | -0.2405 | -0.0395 | 0.2011 | 1,054.2273 | 0.090258 | -486.066531 | -486.0589 | -486.057956 | -486.098652 | 28.801 | NC1=NOC(O)=NC1=N | N=c1nc(O)onc1N | false | CC1CCC(C)C(C)C1 | N=c1cnocn1 | 128.091 | 26.2299 | -1.16313 | 6 | 3 |
76,655 | 2.72213 | 1.08971 | 0.94264 | 3.6725 | 79.64 | -0.2329 | 0.054 | 0.287 | 1,350.5515 | 0.181641 | -420.43911 | -420.428537 | -420.427593 | -420.474943 | 38.278 | CC1C(C)C1NC(N)=O | CC1C(C)C1NC(N)=O | true | CC(C)CC1C(C)C1C | C1CC1 | 128.175 | 34.8351 | 0.3091 | 1 | 2 |
85,663 | 2.18219 | 1.48151 | 1.05314 | 1.7982 | 84.04 | -0.2385 | 0.0138 | 0.2523 | 1,217.9449 | 0.156697 | -385.868411 | -385.858925 | -385.857981 | -385.902941 | 35.097 | CC1OC(C#C)C(C)=C1 | C#CC1OC(C)C=C1C | false | CCC1CC(C)CC1C | C1=CCOC1 | 122.167 | 36.925 | 1.3532 | 1 | 0 |
123,650 | 4.01882 | 1.57228 | 1.22859 | 3.9888 | 70.32 | -0.2511 | -0.0096 | 0.2414 | 960.7526 | 0.116166 | -416.773635 | -416.76753 | -416.766586 | -416.804041 | 24.866 | C1C2NC2C2=NOC=C12 | c1onc2c1CC1NC21 | false | C1CC2CC3CC3C2C1 | c1onc2c1CC1NC21 | 122.127 | 29.8717 | 0.2436 | 3 | 1 |
53,238 | 4.00175 | 0.7547 | 0.69802 | 0.1371 | 94.47 | -0.2347 | 0.0229 | 0.2576 | 1,724.3433 | 0.181678 | -349.950621 | -349.940674 | -349.93973 | -349.987731 | 35.709 | CC#CC1CC(C)C=C1 | CC#CC1C=CC(C)C1 | false | CCCC1CCC(C)C1 | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
65,271 | 2.84892 | 1.51378 | 1.27689 | 0.2888 | 70.18 | -0.2475 | 0.0894 | 0.3369 | 1,060.2141 | 0.158823 | -460.142761 | -460.134107 | -460.133163 | -460.176693 | 31.687 | CC1(CO1)C1OCCO1 | CC1(C2OCCO2)CO1 | false | CC1(C2CCCC2)CC1 | C1COC(C2CO2)O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
90,543 | 4.14069 | 0.94156 | 0.87902 | 3.2146 | 83.55 | -0.2413 | -0.0189 | 0.2224 | 1,386.7093 | 0.182075 | -387.076405 | -387.06753 | -387.066586 | -387.111152 | 33.246 | CC1CC2C(CC12)C=O | CC1CC2C(C=O)CC12 | false | CCC1CC2C(C)CC12 | C1CC2CCC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
42,921 | 2.84407 | 1.46436 | 1.16959 | 4.6057 | 73.17 | -0.2259 | -0.0232 | 0.2027 | 1,073.774 | 0.135959 | -417.927186 | -417.919394 | -417.91845 | -417.960127 | 29.446 | O=C1C2NC2C1N1CC1 | O=C1C2NC2C1N1CC1 | true | CC1C2CC2C1C1CC1 | O=C1C2NC2C1N1CC1 | 124.143 | 31.0797 | -1.4063 | 3 | 1 |
125,179 | 3.32966 | 1.52105 | 1.0662 | 5.0065 | 71.56 | -0.2409 | -0.0008 | 0.2402 | 1,087.5816 | 0.125638 | -437.884034 | -437.876366 | -437.875422 | -437.91693 | 27.933 | CC1=C2CCOC2=NO1 | Cc1onc2c1CCO2 | false | CC1CCC2CCCC12 | c1onc2c1CCO2 | 125.127 | 30.439 | 0.91792 | 3 | 0 |
61,460 | 2.7882 | 1.08119 | 0.89425 | 1.1638 | 72.38 | -0.2684 | 0.0126 | 0.281 | 1,351.7072 | 0.156099 | -460.180775 | -460.170757 | -460.169813 | -460.21705 | 34.746 | CC(OC(C)=O)C1CO1 | CC(=O)OC(C)C1CO1 | false | CC(C)CC(C)C1CC1 | C1CO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
50,074 | 3.38705 | 1.0318 | 0.90456 | 4.8634 | 77.33 | -0.2349 | -0.0093 | 0.2256 | 1,322.2302 | 0.158771 | -423.002453 | -422.993737 | -422.992793 | -423.036798 | 31.586 | O=CC1CC1C1CCO1 | O=CC1CC1C1CCO1 | true | CCC1CC1C1CCC1 | C1CC(C2CC2)O1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
82,390 | 2.75559 | 1.84247 | 1.42073 | 1.2251 | 69.7 | -0.2262 | 0.059 | 0.2853 | 941.443 | 0.149786 | -439.030434 | -439.023415 | -439.022471 | -439.06152 | 28.971 | OC1C2OC2CN2CC12 | OC1C2OC2CN2CC12 | true | CC1C2CC2CC2CC21 | C1C2OC2CN2CC12 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
108,856 | 2.08947 | 1.2621 | 0.84856 | 3.266 | 81.38 | -0.234 | 0.0209 | 0.2549 | 1,392.9642 | 0.181626 | -424.233847 | -424.224011 | -424.223066 | -424.268764 | 36.479 | CC1CC(O)C=C1CO | CC1CC(O)C=C1CO | true | CCC1CC(C)CC1C | C1=CCCC1 | 128.171 | 34.9566 | 0.3058 | 2 | 2 |
63,817 | 3.20693 | 1.54115 | 1.36354 | 0.7132 | 77.64 | -0.2277 | 0.0584 | 0.2861 | 1,029.3076 | 0.17038 | -403.072102 | -403.063965 | -403.06302 | -403.1042 | 32.59 | CC1(C)OC2C3CN3C12 | CC1(C)OC2C3CN3C21 | false | CC1(C)CC2C3CC3C21 | C1OC2C1N1CC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
120,054 | 4.26204 | 0.9538 | 0.92002 | 0.7729 | 82.66 | -0.245 | 0.0925 | 0.3375 | 1,376.5224 | 0.183082 | -387.022455 | -387.01411 | -387.013166 | -387.056042 | 31.874 | COCC1C2C3CC1C23 | COCC1C2CC3C1C23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1C23 | 124.183 | 33.943 | 1.1447 | 1 | 0 |
66,889 | 2.67932 | 2.13539 | 1.47963 | 2.3898 | 64.95 | -0.2434 | -0.0394 | 0.204 | 861.1839 | 0.10247 | -432.832913 | -432.82612 | -432.825175 | -432.863901 | 26.729 | NC12C3N=CN(C13)C2=O | NC12C(=O)N3C=NC1C32 | false | CC1C2CCC3C2C13C | O=C1C2C3N=CN1C32 | 123.115 | 29.8324 | -1.6812 | 3 | 1 |
59,036 | 2.72498 | 1.29674 | 1.05571 | 3.9689 | 78.86 | -0.2471 | -0.0504 | 0.1967 | 1,209.0453 | 0.159076 | -423.073171 | -423.064296 | -423.063352 | -423.10704 | 33.185 | CC(O)C1=CCCC1=O | CC(O)C1=CCCC1=O | true | CC(C)C1CCCC1C | O=C1C=CCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
38,361 | 2.29848 | 2.02624 | 1.38247 | 2.248 | 78.59 | -0.244 | 0.0108 | 0.2548 | 993.9861 | 0.173881 | -403.135327 | -403.127907 | -403.126963 | -403.16692 | 30.076 | C1C2CC1OC=NCC2 | C1=NCCC2CC(C2)O1 | false | C1CCC2CC(CC1)C2 | C1=NCCC2CC(C2)O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
130,760 | 5.92282 | 1.08916 | 0.91999 | 3.1307 | 70.09 | -0.2758 | -0.1186 | 0.1572 | 1,139.6854 | 0.064373 | -451.49344 | -451.486226 | -451.485282 | -451.525514 | 26.289 | O=C1ON=C(N=C1)C#C | C#Cc1ncc(=O)on1 | false | CCC1CCC(C)CC1 | O=c1cncno1 | 122.083 | 28.503 | -0.5889 | 4 | 0 |
49,321 | 2.08782 | 1.82492 | 1.02703 | 4.276 | 67.41 | -0.2678 | -0.1126 | 0.1552 | 1,065.9932 | 0.087729 | -456.612545 | -456.604678 | -456.603734 | -456.646395 | 27.373 | O=CC1C(=O)C=CC1=O | O=CC1C(=O)C=CC1=O | true | CCC1C(C)CCC1C | O=C1C=CC(=O)C1 | 124.095 | 28.708 | -0.4905 | 3 | 0 |
30,708 | 3.08714 | 1.17355 | 0.87207 | 2.8451 | 76.75 | -0.1789 | 0.0413 | 0.2203 | 1,297.0261 | 0.146696 | -439.113231 | -439.103413 | -439.102469 | -439.148121 | 35.224 | CC1=C(CO)NC=C1O | Cc1c(O)c[nH]c1CO | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 127.143 | 33.1173 | 0.52102 | 2 | 3 |
41,228 | 3.18771 | 1.79424 | 1.67475 | 0.0614 | 84.46 | -0.2535 | 0.0913 | 0.3448 | 926.6002 | 0.187496 | -349.929719 | -349.923507 | -349.922563 | -349.959687 | 28.27 | C1CC23CC4C(C2)C4C13 | C1CC23CC4C(C2)C4C13 | true | C1CC23CC4C(C2)C4C13 | C1CC23CC4C(C2)C4C13 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
47,923 | 1.9883 | 1.77596 | 1.20714 | 3.7454 | 78.92 | -0.2303 | 0.0002 | 0.2304 | 1,122.5247 | 0.184055 | -424.252561 | -424.244129 | -424.243185 | -424.28543 | 32.829 | O=C1CCCOCCC1 | O=C1CCCOCCC1 | true | CC1CCCCCCC1 | O=C1CCCOCCC1 | 128.171 | 34.294 | 1.1461 | 2 | 0 |
54,794 | 3.55167 | 1.2532 | 1.13449 | 13.9888 | 75.74 | -0.1721 | -0.0108 | 0.1612 | 1,105.3334 | 0.150251 | -439.034641 | -439.027085 | -439.026141 | -439.067885 | 29.108 | [O-]C(=O)C1C2CC1[NH2+]C2 | O=C([O-])C1C2C[NH2+]C1C2 | false | CC(C)C1C2CCC1C2 | C1[NH2+]C2CC1C2 | 127.143 | 27.1844 | -2.682 | 2 | 1 |
61,875 | 4.67045 | 0.6981 | 0.63321 | 1.1552 | 69.97 | -0.2433 | -0.0318 | 0.2115 | 1,679.2913 | 0.145049 | -476.264592 | -476.254454 | -476.25351 | -476.301061 | 35.612 | NC(=O)CC(O)CC=O | NC(=O)CC(O)CC=O | true | CCCC(C)CC(C)C | 131.131 | 30.4992 | -1.1883 | 3 | 2 | |
96,442 | 2.3395 | 1.55352 | 1.07978 | 1.6635 | 85.01 | -0.2552 | 0.0794 | 0.3346 | 1,215.7601 | 0.20795 | -388.296851 | -388.288251 | -388.287307 | -388.329845 | 34.123 | CC1CCCCC2OC12 | CC1CCCCC2OC12 | true | CC1CCCCC2CC12 | C1CCC2OC2CC1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
108,716 | 3.34787 | 1.01788 | 0.8388 | 3.9079 | 80.36 | -0.241 | -0.0487 | 0.1922 | 1,395.5579 | 0.15881 | -423.070307 | -423.061219 | -423.060275 | -423.104816 | 33.434 | CCC1=CC(=O)C(O)C1 | CCC1=CC(=O)C(O)C1 | true | CCC1CC(C)C(C)C1 | O=C1C=CCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
109,186 | 4.42964 | 0.9657 | 0.80483 | 2.9311 | 77.62 | -0.2212 | 0.0142 | 0.2354 | 1,421.2976 | 0.147273 | -435.29174 | -435.28217 | -435.281226 | -435.327013 | 33.099 | COC1=NCC(N1)=NC | CN=C1CN=C(OC)N1 | false | CCC1CCC(CC)C1 | N=C1CN=CN1 | 127.147 | 35.8057 | -0.3797 | 3 | 1 |
81,019 | 2.46133 | 1.76743 | 1.32962 | 1.1466 | 82.61 | -0.2326 | 0.0205 | 0.2531 | 1,048.5153 | 0.183523 | -387.093214 | -387.085019 | -387.084075 | -387.125077 | 33.682 | CC1C2CC1(O)CC=C2 | CC1C2C=CCC1(O)C2 | false | CC1C2CCCC1(C)C2 | C1=CC2CC(C1)C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
160 | 7.13328 | 6.90764 | 3.97481 | 1.465 | 45.06 | -0.2479 | 0.0825 | 0.3304 | 374.1439 | 0.116649 | -232.351764 | -232.346824 | -232.34588 | -232.380488 | 16.873 | C1CCOC1 | C1CCOC1 | true | C1CCCC1 | C1CCOC1 | 72.107 | 20.053 | 0.7968 | 1 | 0 |
81,754 | 3.15989 | 1.26227 | 1.06134 | 4.4116 | 77.55 | -0.2757 | -0.0012 | 0.2746 | 1,171.4675 | 0.14632 | -401.930619 | -401.9218 | -401.920856 | -401.963914 | 32.843 | CC1C2OC2(C#N)C1C | CC1C(C)C2(C#N)OC12 | false | CCC12CC1C(C)C2C | C1CC2OC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
42,735 | 2.57669 | 1.90674 | 1.44838 | 1.943 | 76.16 | -0.2208 | -0.0114 | 0.2094 | 953.7374 | 0.149548 | -401.915144 | -401.908069 | -401.907125 | -401.946442 | 28.67 | O=C1C2CN(C2)C11CC1 | O=C1C2CN(C2)C12CC2 | false | CC1C2CC(C2)C12CC2 | O=C1C2CN(C2)C12CC2 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
118,198 | 2.2386 | 1.20183 | 0.89915 | 2.7736 | 76.11 | -0.2302 | 0.0236 | 0.2538 | 1,348.3927 | 0.182327 | -457.555694 | -457.545461 | -457.544516 | -457.591478 | 37.269 | CN(CCO)CC(N)=O | CN(CCO)CC(N)=O | true | CCCC(C)CC(C)C | 132.163 | 33.7772 | -1.6042 | 3 | 2 | |
51,896 | 6.88875 | 0.73178 | 0.70075 | 4.8841 | 73.98 | -0.2433 | -0.0194 | 0.2238 | 1,560.306 | 0.122251 | -437.851993 | -437.843633 | -437.842689 | -437.886688 | 29.629 | O=CCN=C1OC2CC12 | O=CCN=C1OC2CC12 | true | CCCCC1CC2CC12 | N=C1OC2CC12 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
5,899 | 3.02837 | 1.23501 | 1.06771 | 1.7643 | 75.61 | -0.2525 | 0.0195 | 0.2721 | 1,186.6547 | 0.125763 | -346.539869 | -346.529942 | -346.528998 | -346.575507 | 34.674 | CC#CC(C)(O)C#C | C#CC(C)(O)C#CC | false | CCCC(C)(C)CC | 108.14 | 32.9068 | 0.3939 | 1 | 1 | |
45,630 | 3.97786 | 1.15308 | 0.95561 | 2.5403 | 64.42 | -0.2786 | -0.036 | 0.2426 | 1,169.308 | 0.100965 | -473.844872 | -473.83753 | -473.836586 | -473.877402 | 26.615 | O=C1CN=C(O1)C1CO1 | O=C1CN=C(C2CO2)O1 | false | CC1CCC(C2CC2)C1 | O=C1CN=C(C2CO2)O1 | 127.099 | 28.134 | -0.6595 | 4 | 0 |
23,801 | 4.20078 | 1.89568 | 1.30622 | 0.1837 | 52.25 | -0.2747 | -0.093 | 0.1817 | 800.522 | 0.061158 | -454.746596 | -454.740799 | -454.739855 | -454.776767 | 21.335 | FC1=CC(=O)NN=N1 | O=c1cc(F)nn[nH]1 | false | CC1CCCC(C)C1 | O=c1ccnn[nH]1 | 115.067 | 22.6107 | -0.696 | 3 | 1 |
76,692 | 3.00998 | 0.77089 | 0.72372 | 0.9251 | 92.29 | -0.2528 | 0.0565 | 0.3092 | 1,695.8651 | 0.203409 | -351.116306 | -351.105513 | -351.104569 | -351.15257 | 39.575 | CC1C(C)C1CCC#C | C#CCCC1C(C)C1C | false | CCCCC1C(C)C1C | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
18,754 | 2.80896 | 2.13896 | 1.51502 | 1.7142 | 74.17 | -0.2338 | 0.0742 | 0.308 | 924.2499 | 0.177177 | -348.974976 | -348.967026 | -348.966082 | -349.007249 | 30.568 | CC1CC2OC(C)C12 | CC1CC2OC(C)C12 | true | CC1CC2CC(C)C12 | C1CC2OCC12 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
110,314 | 1.87496 | 1.4566 | 0.99763 | 0.2238 | 93.6 | -0.2368 | 0.0854 | 0.3222 | 1,369.5699 | 0.228135 | -352.340786 | -352.33056 | -352.329616 | -352.37555 | 39.076 | CCC1C2C(C)CC12C | CCC1C2C(C)CC12C | true | CCC1C2C(C)CC12C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
9,581 | 4.0993 | 1.41513 | 1.22823 | 2.0718 | 70.57 | -0.2579 | -0.0475 | 0.2103 | 987.2632 | 0.116255 | -362.616136 | -362.60779 | -362.606846 | -362.64875 | 30.112 | CC1(NC1C#C)C=O | C#CC1NC1(C)C=O | false | CCC1CC1(C)CC | C1CN1 | 109.128 | 30.2257 | -0.451 | 2 | 1 |
45,770 | 3.04154 | 1.2364 | 0.96397 | 3.853 | 72.15 | -0.2317 | -0.019 | 0.2126 | 1,180.3708 | 0.113078 | -416.860251 | -416.852206 | -416.851262 | -416.89388 | 28.949 | O=C1CC=CN1CC#N | N#CCN1C=CCC1=O | false | CCCC1CCCC1C | O=C1CC=CN1 | 122.127 | 31.083 | 0.25598 | 2 | 0 |
89,851 | 3.06896 | 1.35265 | 1.0725 | 2.0309 | 80.56 | -0.2392 | 0.0272 | 0.2665 | 1,182.7577 | 0.171793 | -403.15722 | -403.148993 | -403.148049 | -403.189864 | 32.374 | CC1CC2(CC2)OC=N1 | CC1CC2(CC2)OC=N1 | true | CC1CCCC2(CC2)C1 | C1=NCCC2(CC2)O1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
24,483 | 4.13111 | 1.77972 | 1.24386 | 3.8618 | 69.28 | -0.2635 | -0.0831 | 0.1803 | 885.1496 | 0.082007 | -431.712072 | -431.706495 | -431.70555 | -431.74205 | 21.74 | O1C=NC2=NC=NC2=C1 | c1nc2cocnc-2n1 | false | C1CCC2CCCC2C1 | c1nc2cocnc-2n1 | 121.099 | 28.715 | 0.5694 | 4 | 0 |
34,167 | 3.76992 | 1.58701 | 1.38517 | 4.4357 | 76.17 | -0.2637 | 0.0204 | 0.2841 | 930.3222 | 0.126522 | -363.554934 | -363.54863 | -363.547686 | -363.585489 | 26.1 | N#CC12CC3C4C(C14)C23 | N#CC12CC3C4C(C31)C42 | false | CCC12CC3C4C(C31)C42 | C1C2C3C1C1C2C31 | 117.151 | 30.113 | 1.02188 | 1 | 0 |
76,443 | 2.76589 | 0.98582 | 0.90624 | 1.991 | 79.82 | -0.2412 | -0.0238 | 0.2174 | 1,406.3542 | 0.178417 | -424.224429 | -424.213544 | -424.2126 | -424.26104 | 38.444 | CC1C(C)C1(O)CC=O | CC1C(C)C1(O)CC=O | true | CCCC1(C)C(C)C1C | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
49,647 | 3.97696 | 1.3989 | 1.30181 | 1.793 | 75.34 | -0.2364 | -0.0296 | 0.2067 | 1,004.9793 | 0.149863 | -401.897814 | -401.890992 | -401.890047 | -401.929321 | 27.255 | O=CC1C2CC3CN2C13 | O=CC1C2CC3CN2C31 | false | CCC1C2CC3CC2C31 | C1C2CN3C1CC23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
119,770 | 4.42007 | 0.7115 | 0.64998 | 0.3086 | 97.17 | -0.2237 | 0.0333 | 0.2571 | 1,870.1138 | 0.229 | -352.388778 | -352.37848 | -352.377536 | -352.424609 | 38.27 | CCCC1=CC(C)CC1 | CCCC1=CC(C)CC1 | true | CCCC1CCC(C)C1 | C1=CCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
76,474 | 3.0981 | 1.05405 | 0.97217 | 3.9524 | 81.09 | -0.2327 | 0.0391 | 0.2717 | 1,314.1831 | 0.169359 | -403.161991 | -403.152427 | -403.151483 | -403.196414 | 35.455 | CC1C(C)C11CC(=O)N1 | CC1C(C)C12CC(=O)N2 | false | CC1CC2(C1)C(C)C2C | O=C1CC2(CC2)N1 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
93,642 | 2.11523 | 1.52295 | 1.25561 | 3.0547 | 77.81 | -0.2638 | 0.025 | 0.2889 | 1,121.3292 | 0.171373 | -403.176418 | -403.167252 | -403.166308 | -403.210411 | 33.995 | CC1OCC(C#N)C1C | CC1OCC(C#N)C1C | true | CCC1CCC(C)C1C | C1CCOC1 | 125.171 | 33.681 | 1.18098 | 2 | 0 |
18,171 | 3.77155 | 1.60865 | 1.43445 | 2.0997 | 59.79 | -0.242 | 0.0481 | 0.2901 | 902.2791 | 0.130075 | -420.813476 | -420.805961 | -420.805017 | -420.845322 | 28.405 | OCC1OC2C(O)C12 | OCC1OC2C(O)C12 | true | CCC1CC2C(C)C12 | C1OC2CC12 | 116.116 | 25.2436 | -1.2632 | 3 | 2 |
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