index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
121,423 | 3.67792 | 0.75288 | 0.66894 | 2.0255 | 84.29 | -0.2353 | -0.0487 | 0.1866 | 1,746.48 | 0.180146 | -420.44361 | -420.432624 | -420.43168 | -420.48066 | 38.753 | CCCN=C(N)C(C)=O | CCCN=C(N)C(C)=O | true | CCCCC(C)C(C)C | 128.175 | 37.4614 | 0.3426 | 2 | 1 | |
74,226 | 2.24954 | 1.58875 | 1.00808 | 4.7711 | 78.68 | -0.2195 | -0.0258 | 0.1937 | 1,166.9664 | 0.149144 | -439.10736 | -439.099061 | -439.098117 | -439.140257 | 31.917 | NC1=CC(=O)CCOC1 | NC1=CC(=O)CCOC1 | true | CC1CCCCC(C)C1 | O=C1C=CCOCC1 | 127.143 | 32.7134 | -0.1816 | 3 | 1 |
56,701 | 1.99991 | 1.36157 | 1.23014 | 4.0946 | 81.9 | -0.2577 | 0.0257 | 0.2833 | 1,166.4211 | 0.145406 | -364.784787 | -364.775249 | -364.774305 | -364.819119 | 35.277 | CC(C#N)C1(CC1)C#C | C#CC1(C(C)C#N)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
2,440 | 4.28774 | 3.50844 | 2.72222 | 1.692 | 60.22 | -0.2333 | 0.0066 | 0.2399 | 571.8519 | 0.127757 | -308.500974 | -308.49576 | -308.494815 | -308.529551 | 21.462 | C1C2CC=CC1O2 | C1=CC2CC(C1)O2 | false | C1CC2CC(C1)C2 | C1=CC2CC(C1)O2 | 96.129 | 27.035 | 1.1038 | 1 | 0 |
44,076 | 3.25621 | 1.70846 | 1.52383 | 4.9215 | 65.64 | -0.258 | 0.0022 | 0.2601 | 884.6502 | 0.113368 | -457.678539 | -457.672255 | -457.67131 | -457.709027 | 25.765 | O=C1OC23COC2C1C3 | O=C1OC23COC2C1C3 | true | CC1CC23CCC2C1C3 | O=C1OC23COC2C1C3 | 126.111 | 26.67 | -0.2993 | 3 | 0 |
181 | 9.1832 | 2.53155 | 2.06117 | 0.8763 | 53.48 | -0.2405 | 0.0074 | 0.2479 | 599.0421 | 0.107557 | -286.438084 | -286.4319 | -286.430956 | -286.468514 | 21.872 | ON=C1CCC1 | ON=C1CCC1 | true | CCC1CCC1 | N=C1CCC1 | 85.106 | 23.0725 | 1.0005 | 2 | 1 |
78,890 | 2.69552 | 2.15207 | 1.50221 | 0.2299 | 65.33 | -0.2303 | 0.0602 | 0.2904 | 868.0017 | 0.125174 | -437.807878 | -437.801029 | -437.800085 | -437.838683 | 28.276 | OC1C2C3C4C(N23)C14O | OC1C2C3C4C(N23)C14O | true | CC1C2C3C2C2C3C12C | C1C2C3C2N2C1C32 | 125.127 | 27.6496 | -1.8432 | 3 | 2 |
116,899 | 4.52807 | 0.51807 | 0.48411 | 0.9655 | 87.49 | -0.2485 | 0.0335 | 0.282 | 2,340.5739 | 0.178236 | -424.168149 | -424.156581 | -424.155637 | -424.207177 | 38.699 | COCC#CC(C)OC | COCC#CC(C)OC | true | CCCCCC(C)CC | 128.171 | 36.123 | 0.6711 | 2 | 0 | |
131,060 | 4.08213 | 1.0121 | 0.87047 | 3.5425 | 71.26 | -0.2454 | 0.0181 | 0.2635 | 1,284.3308 | 0.12689 | -434.112577 | -434.104408 | -434.103463 | -434.146879 | 29.167 | O=CNCC1=NNC=C1 | O=CNCc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 125.131 | 31.4914 | -0.3443 | 2 | 2 |
76,955 | 2.429 | 1.26157 | 1.0287 | 2.7458 | 71.21 | -0.2367 | -0.0227 | 0.214 | 1,197.503 | 0.133816 | -458.924223 | -458.915425 | -458.914481 | -458.958342 | 31.757 | OC1C(C=O)C11CCO1 | O=CC1C(O)C12CCO2 | false | CCC1C(C)C12CCC2 | C1CC2(CC2)O1 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
47,099 | 2.53235 | 1.71118 | 1.18071 | 2.0361 | 73.94 | -0.2418 | -0.0249 | 0.217 | 1,065.1012 | 0.161382 | -423.065074 | -423.057471 | -423.056526 | -423.097822 | 29.387 | O=C1COC2CCCC12 | O=C1COC2CCCC12 | true | CC1CCC2CCCC12 | O=C1COC2CCCC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
47,833 | 2.51063 | 1.5235 | 1.05769 | 3.2907 | 82.65 | -0.2478 | 0.0019 | 0.2497 | 1,166.9758 | 0.173361 | -403.160831 | -403.152684 | -403.151739 | -403.1935 | 31.971 | N=C1CC=CCCCO1 | N=C1CC=CCCCO1 | true | CC1CCCCCCC1 | N=C1CC=CCCCO1 | 125.171 | 36.6697 | 1.72037 | 2 | 1 |
101,594 | 3.36761 | 0.81187 | 0.72314 | 3.9118 | 77.63 | -0.2327 | 0.0631 | 0.2958 | 1,640.3858 | 0.180998 | -457.581778 | -457.570509 | -457.569565 | -457.619037 | 39.153 | CNC(=O)NC(C)CO | CNC(=O)NC(C)CO | true | CCC(C)CC(C)CC | 132.163 | 34.1392 | -0.7038 | 2 | 3 | |
55,045 | 4.13725 | 0.876 | 0.81168 | 2.1597 | 80.99 | -0.2343 | -0.0311 | 0.2032 | 1,447.2033 | 0.144226 | -401.896611 | -401.886902 | -401.885958 | -401.931931 | 34.85 | CC(=O)C1CN1CC#C | C#CCN1CC1C(C)=O | false | CCCC1CC1C(C)C | C1CN1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
119,396 | 4.07974 | 0.99588 | 0.94695 | 1.9473 | 75.19 | -0.2364 | -0.0013 | 0.2352 | 1,292.6804 | 0.15902 | -422.971456 | -422.963181 | -422.962237 | -423.004713 | 31.986 | OCCC12CC(O1)C=C2 | OCCC12C=CC(C1)O2 | false | CCCC12CCC(C1)C2 | C1=CC2CC1O2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
38,941 | 2.94362 | 1.75091 | 1.50177 | 1.8728 | 79.36 | -0.2362 | 0.0784 | 0.3145 | 971.7568 | 0.187677 | -387.086758 | -387.080169 | -387.079225 | -387.117328 | 28.54 | C1C2OC3C2CCCC13 | C1CC2CC3OC2C3C1 | false | C1CC2CC3CC2C3C1 | C1CC2CC3OC2C3C1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
71,411 | 3.90671 | 1.32427 | 1.2796 | 0.955 | 71.99 | -0.2465 | 0.0756 | 0.3221 | 1,024.568 | 0.135634 | -421.744131 | -421.736921 | -421.735977 | -421.775385 | 29.433 | OC12CC3C1C2C31CO1 | OC12CC3C1C2C31CO1 | true | CC12CC3C1C2C31CC1 | C1C2C3C1C1(CO1)C23 | 124.139 | 28.7198 | -0.234 | 2 | 1 |
25,808 | 4.19206 | 1.09368 | 0.8721 | 1.7616 | 75.91 | -0.2249 | -0.0199 | 0.205 | 1,282.5846 | 0.125951 | -434.161071 | -434.152431 | -434.151486 | -434.194596 | 31.259 | CC1=CN=C(N1)C(N)=O | Cc1cnc(C(N)=O)[nH]1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 125.131 | 31.8426 | -0.18298 | 2 | 2 |
28,823 | 3.25831 | 1.38514 | 1.07822 | 3.2836 | 82.72 | -0.2449 | -0.0778 | 0.1671 | 1,117.6605 | 0.12554 | -396.951377 | -396.943513 | -396.942568 | -396.983945 | 29.391 | CC1=NC=NC(=N)C=C1 | Cc1ccc(=N)ncn1 | false | CC1CCCC(C)CC1 | N=c1cccncn1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
36,256 | 5.46901 | 1.01169 | 0.97457 | 1.1444 | 73.99 | -0.2329 | 0.032 | 0.2649 | 1,201.5085 | 0.12223 | -400.576986 | -400.569516 | -400.568572 | -400.60932 | 29.074 | C#CCN1C2C3OC2C13 | C#CCN1C2C3OC2C31 | false | CCCC1C2C3CC2C13 | N1C2C3OC2C13 | 121.139 | 31.776 | -0.5466 | 2 | 0 |
1,606 | 4.35423 | 2.2359 | 1.5108 | 3.2371 | 62.31 | -0.2403 | -0.0406 | 0.1997 | 783.7709 | 0.113008 | -320.767064 | -320.759035 | -320.758091 | -320.799533 | 26.943 | CN(C)C(=N)C#N | CN(C)C(=N)C#N | true | CCC(C)C(C)C | 97.121 | 27.0267 | 0.04885 | 2 | 1 | |
52,205 | 3.80826 | 0.82088 | 0.77258 | 3.7428 | 74.57 | -0.2619 | 0.0162 | 0.2781 | 1,466.0837 | 0.136133 | -418.034614 | -418.025439 | -418.024494 | -418.070066 | 32.098 | O=CNCC1CC1C#N | N#CC1CC1CNC=O | false | CCCCC1CC1CC | C1CC1 | 124.143 | 31.2767 | -0.10792 | 2 | 1 |
72,927 | 2.56571 | 1.98569 | 1.53901 | 1.6839 | 73.07 | -0.2363 | 0.0795 | 0.3158 | 928.048 | 0.161448 | -422.987312 | -422.980426 | -422.979482 | -423.018085 | 29.399 | OC12CCC1C1CC2O1 | OC12CCC1C1CC2O1 | true | CC12CCC1C1CC2C1 | C1C2OC1C1CCC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
14,325 | 3.82612 | 1.7757 | 1.53575 | 2.8858 | 70.39 | -0.2355 | -0.0135 | 0.222 | 884.2096 | 0.155311 | -347.830013 | -347.823028 | -347.822084 | -347.861999 | 27.008 | O=C1CC2CCC2C1 | O=C1CC2CCC2C1 | true | CC1CC2CCC2C1 | O=C1CC2CCC2C1 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
118,567 | 1.55346 | 0.86079 | 0.58804 | 2.1931 | 86.12 | -0.261 | 0.0784 | 0.3393 | 1,944.6564 | 0.226466 | -426.619146 | -426.607065 | -426.606121 | -426.657878 | 42.183 | CCC(CCO)CCO | CCC(CCO)CCO | true | CCCC(CC)CCC | 132.203 | 37.1866 | 0.7774 | 2 | 2 | |
38,888 | 3.66256 | 1.58137 | 1.23481 | 4.0686 | 73 | -0.2287 | 0.0203 | 0.249 | 995.4974 | 0.139175 | -417.967079 | -417.960355 | -417.95941 | -417.998046 | 27.352 | C1C2NC3COC3=NC12 | C1OC2=NC3CC3NC12 | false | C1CC2CC3CC3CC12 | C1OC2=NC3CC3NC12 | 124.143 | 32.5037 | -0.4722 | 3 | 1 |
114,015 | 5.47412 | 0.63449 | 0.60865 | 4.6925 | 75.16 | -0.2607 | 0.013 | 0.2737 | 1,818.2576 | 0.156826 | -460.152659 | -460.142761 | -460.141817 | -460.189455 | 33.946 | COC1CC1COC=O | COC1CC1COC=O | true | CCCCC1CC1CC | C1CC1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
16,460 | 3.05653 | 2.6705 | 1.76585 | 0.1524 | 78.43 | -0.2763 | 0.0977 | 0.374 | 823.6563 | 0.179529 | -311.843498 | -311.836832 | -311.835888 | -311.873733 | 27.904 | CC12CCC3C1CC23 | CC12CCC3C1CC32 | false | CC12CCC3C1CC32 | C1CC2C3CC2C13 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
44,024 | 3.3926 | 1.80626 | 1.5572 | 2.6232 | 71.44 | -0.2347 | -0.0103 | 0.2244 | 865.6468 | 0.113427 | -416.630099 | -416.623819 | -416.622874 | -416.660559 | 25.857 | N=C1OC23CC4C2NC134 | N=C1OC23CC4C2NC143 | false | CC1CC23CC4C2CC143 | N=C1OC23CC4C2NC143 | 122.127 | 29.3044 | -0.52323 | 3 | 2 |
14,475 | 2.97031 | 2.31507 | 1.95918 | 0.9698 | 63.91 | -0.2257 | 0.0653 | 0.291 | 774.832 | 0.129504 | -383.671161 | -383.6641 | -383.663156 | -383.701916 | 27.881 | CC12CC3C(O1)C23O | CC12CC3C(O1)C32O | false | CC12CC3C(C1)C32C | C1C2OC3C1C23 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
47,303 | 3.52666 | 1.36064 | 1.04115 | 3.4358 | 60.33 | -0.2811 | -0.0261 | 0.2549 | 1,067.5166 | 0.101517 | -510.979076 | -510.971525 | -510.970581 | -511.012022 | 27.209 | N=C1OCOC(=O)CO1 | N=C1OCOC(=O)CO1 | true | CC1CCCC(C)CC1 | N=C1OCOC(=O)CO1 | 131.087 | 25.7227 | -0.53133 | 5 | 1 |
26,751 | 3.12319 | 1.51012 | 1.04295 | 2.3079 | 77.31 | -0.1875 | 0.0434 | 0.2309 | 1,128.7905 | 0.136537 | -418.010632 | -418.002124 | -418.00118 | -418.04405 | 30.772 | CC1=C(O)N2CCC2=N1 | Cc1nc2n(c1O)CC2 | false | CC1CC2CCC2C1C | c1cn2c(n1)CC2 | 124.143 | 32.3328 | 0.45322 | 3 | 1 |
66,307 | 4.27789 | 0.59286 | 0.57016 | 2.7897 | 87.67 | -0.2471 | -0.0188 | 0.2283 | 1,995.7824 | 0.203398 | -388.296231 | -388.285718 | -388.284774 | -388.333018 | 37.924 | CC1(CCCC=O)CC1 | CC1(CCCC=O)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
9,663 | 3.54591 | 1.29553 | 1.10898 | 2.4971 | 70.11 | -0.246 | -0.0248 | 0.2212 | 1,125.9919 | 0.151015 | -384.940873 | -384.931848 | -384.930904 | -384.974512 | 32.6 | CCC1CC1(O)C=O | CCC1CC1(O)C=O | true | CCC1CC1(C)CC | C1CC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
51,440 | 3.20867 | 1.21273 | 0.97848 | 3.9929 | 64.79 | -0.2512 | -0.0532 | 0.198 | 1,161.1818 | 0.098893 | -473.771018 | -473.762953 | -473.762008 | -473.804972 | 28.122 | N=COC1C2OC2C1=O | N=COC1C(=O)C2OC12 | false | CCCC1C(C)C2CC12 | O=C1CC2OC12 | 127.099 | 27.3247 | -0.67123 | 4 | 1 |
50,840 | 4.55938 | 0.92615 | 0.79516 | 6.7021 | 73.14 | -0.2463 | -0.0082 | 0.2382 | 1,400.4208 | 0.136238 | -455.18193 | -455.172971 | -455.172027 | -455.21691 | 30.826 | O=CNC(=O)N1CCC1 | O=CNC(=O)N1CCC1 | true | CCCC(C)C1CCC1 | C1CNC1 | 128.131 | 30.7857 | -0.4419 | 2 | 1 |
132,440 | 3.21075 | 1.40184 | 0.98165 | 0.8031 | 70.82 | -0.2301 | -0.0634 | 0.1667 | 1,106.819 | 0.100052 | -477.998247 | -477.990606 | -477.989662 | -478.030603 | 28.434 | CC1=NC=C(F)OC1=N | Cc1ncc(F)oc1=N | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
52,574 | 6.10728 | 0.63151 | 0.6088 | 4.7662 | 74.67 | -0.2596 | -0.0457 | 0.2139 | 1,799.0863 | 0.108372 | -457.77052 | -457.760432 | -457.759488 | -457.810283 | 32.538 | CC#CC(=O)OCC=O | CC#CC(=O)OCC=O | true | CCCCC(C)CCC | 126.111 | 30.473 | -0.2482 | 3 | 0 | |
97,896 | 5.07847 | 0.57397 | 0.53269 | 1.2318 | 87.71 | -0.252 | 0.0285 | 0.2806 | 2,025.1799 | 0.155766 | -385.825198 | -385.814265 | -385.813321 | -385.863492 | 38.06 | CC(CC#CCO)C#C | C#CC(C)CC#CCO | false | CCCCCC(C)CC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
88,137 | 2.5148 | 1.55254 | 1.14613 | 4.555 | 77.01 | -0.2242 | 0.0257 | 0.25 | 1,120.8302 | 0.160579 | -419.220742 | -419.212275 | -419.211331 | -419.253837 | 32.06 | CN1CC11CCNC1=O | CN1CC12CCNC2=O | false | CC1CCCC12CC2C | O=C1NCCC12CN2 | 126.159 | 32.9877 | -0.8095 | 2 | 1 |
5,288 | 4.83351 | 1.54384 | 1.17867 | 5.1452 | 69.62 | -0.2246 | -0.0209 | 0.2037 | 971.3418 | 0.119905 | -362.726609 | -362.719213 | -362.718269 | -362.758588 | 27.15 | CC(=O)C1=CNC=C1 | CC(=O)c1cc[nH]c1 | false | CC(C)C1CCCC1 | c1cc[nH]c1 | 109.128 | 30.7972 | 1.2173 | 1 | 1 |
100,488 | 3.51751 | 0.60554 | 0.56534 | 2.492 | 81.54 | -0.2739 | 0.0116 | 0.2855 | 1,972.55 | 0.14515 | -401.931873 | -401.921325 | -401.920381 | -401.969687 | 36.174 | CCC(O)C#CCC#N | CCC(O)C#CCC#N | true | CCCCCC(C)CC | 123.155 | 34.3038 | 0.67438 | 2 | 1 | |
34,689 | 2.76423 | 1.91931 | 1.48008 | 4.048 | 68.4 | -0.2561 | 0.0024 | 0.2585 | 887.5244 | 0.113852 | -416.71981 | -416.713014 | -416.71207 | -416.750957 | 26.451 | N#CC1C2C3OCC3N12 | N#CC1C2C3OCC3N12 | true | CCC1C2C3CCC3C12 | C1OC2C1N1CC21 | 122.127 | 28.556 | -0.65622 | 3 | 0 |
29,976 | 3.18913 | 1.59046 | 1.12395 | 1.5015 | 86.41 | -0.1759 | 0.0018 | 0.1777 | 1,080.7084 | 0.150541 | -364.857601 | -364.85018 | -364.849235 | -364.889154 | 29.936 | CC1C=CC2=C1C=CN2 | CC1C=Cc2[nH]ccc21 | false | CC1CCC2CCCC12 | C1=Cc2[nH]ccc2C1 | 119.167 | 38.2417 | 2.145 | 0 | 1 |
75,853 | 3.213 | 1.35758 | 0.96584 | 1.8047 | 75.28 | -0.2364 | -0.0593 | 0.177 | 1,138.7272 | 0.112687 | -416.869188 | -416.860829 | -416.859885 | -416.90244 | 29.855 | CN1C(=O)CC=C1C#N | CN1C(=O)CC=C1C#N | true | CCC1CCC(C)C1C | O=C1CC=CN1 | 122.127 | 31.083 | 0.25598 | 2 | 0 |
89,827 | 2.78142 | 1.37159 | 1.12055 | 3.0068 | 75.11 | -0.2393 | -0.021 | 0.2182 | 1,140.4409 | 0.158369 | -423.043553 | -423.035038 | -423.034094 | -423.077031 | 32.386 | CC1CC2(CO2)CC1=O | CC1CC2(CO2)CC1=O | true | CC1CC2(CC2)CC1C | O=C1CCC2(CO2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
1,891 | 4.48326 | 1.94944 | 1.64679 | 1.6282 | 66.54 | -0.2545 | 0.0659 | 0.3204 | 833.71 | 0.17255 | -310.937644 | -310.930087 | -310.929143 | -310.969737 | 28.622 | CC1CCC(O)C1 | CC1CCC(O)C1 | true | CC1CCC(C)C1 | C1CCCC1 | 100.161 | 29.0218 | 1.1673 | 1 | 1 |
24,840 | 2.66789 | 1.66833 | 1.02645 | 8.4922 | 76.48 | -0.2289 | -0.0616 | 0.1673 | 1,066.397 | 0.103478 | -436.730853 | -436.723579 | -436.722635 | -436.763272 | 27.256 | O=C1C=CNC=CC1=O | O=c1cc[nH]ccc1=O | false | CC1CCCCCC1C | O=c1cc[nH]ccc1=O | 123.111 | 33.3327 | -0.2649 | 2 | 1 |
123,636 | 4.03069 | 1.57025 | 1.22934 | 4.2645 | 70.61 | -0.2387 | -0.0113 | 0.2274 | 962.1949 | 0.116218 | -416.769625 | -416.763501 | -416.762556 | -416.800081 | 24.77 | C1C2NC2C2=C1C=NO2 | c1noc2c1CC1NC21 | false | C1CC2CC3CC3C2C1 | c1noc2c1CC1NC21 | 122.127 | 29.8717 | 0.2436 | 3 | 1 |
57,630 | 3.03628 | 0.97335 | 0.92226 | 4.2593 | 83.4 | -0.2274 | 0.0356 | 0.263 | 1,388.7691 | 0.181008 | -383.259115 | -383.249048 | -383.248104 | -383.294301 | 37.63 | CC(C)(NC1CC1)C#N | CC(C)(C#N)NC1CC1 | false | CCC(C)(C)CC1CC1 | C1CC1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
20,976 | 4.69812 | 1.6831 | 1.26582 | 1.5492 | 67.71 | -0.1939 | 0.0213 | 0.2152 | 941.2143 | 0.132438 | -376.121175 | -376.113298 | -376.112354 | -376.153567 | 27.863 | CN(C)C1=NNC=N1 | CN(C)c1nc[nH]n1 | false | CC(C)C1CCCC1 | c1nc[nH]n1 | 112.136 | 30.7097 | -0.1293 | 3 | 1 |
107,794 | 2.4824 | 1.56043 | 1.23577 | 1.992 | 84.48 | -0.2303 | 0.0709 | 0.3013 | 1,134.1018 | 0.194265 | -367.15386 | -367.145099 | -367.144155 | -367.187082 | 34.174 | CCC12CN3C(C13)C2C | CCC12CN3C(C1C)C32 | false | CCC12CC3C(C1C)C32 | C1C2CN3C1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
111,960 | 2.71643 | 1.30193 | 1.05179 | 3.593 | 82.12 | -0.2222 | -0.0017 | 0.2205 | 1,235.4122 | 0.171638 | -399.362958 | -399.353682 | -399.352738 | -399.397484 | 33.935 | CCN1C=NC(C)C1=N | CCN1C=NC(C)C1=N | true | CCC1CCC(C)C1C | N=C1CN=CN1 | 125.175 | 38.0607 | 0.71597 | 2 | 1 |
15,591 | 2.51261 | 2.11182 | 1.50092 | 1.5092 | 71.97 | -0.253 | 0.0412 | 0.2942 | 914.5252 | 0.154118 | -347.784916 | -347.77675 | -347.775806 | -347.818116 | 30.671 | OC1CCCC1C#C | C#CC1CCCC1O | false | CCC1CCCC1C | C1CCCC1 | 110.156 | 32.1808 | 0.7806 | 1 | 1 |
23,879 | 3.01113 | 1.58235 | 1.31794 | 1.9131 | 47.54 | -0.2686 | -0.0414 | 0.2272 | 910.1644 | 0.089749 | -530.122663 | -530.114458 | -530.113514 | -530.156174 | 28.08 | CC(C=O)C(F)(F)F | CC(C=O)C(F)(F)F | true | CCC(C)C(C)(C)C | 126.077 | 21.283 | 1.3837 | 1 | 0 | |
120,792 | 4.45837 | 0.63615 | 0.60613 | 5.1213 | 81.05 | -0.2807 | 0.0301 | 0.3108 | 1,875.9738 | 0.169324 | -403.15008 | -403.140042 | -403.139098 | -403.186521 | 35.178 | CCCC1OC1CC#N | CCCC1OC1CC#N | true | CCCC1CC1CCC | C1CO1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
47,203 | 2.64322 | 1.77674 | 1.17143 | 3.1109 | 76.23 | -0.2182 | -0.0213 | 0.197 | 1,034.815 | 0.137491 | -418.026724 | -418.018881 | -418.017937 | -418.059479 | 29.926 | O=C1CNC=NC11CC1 | O=C1CNC=NC12CC2 | false | CC1CCCCC12CC2 | O=C1CNC=NC12CC2 | 124.143 | 33.4667 | -0.2804 | 3 | 1 |
10,890 | 3.07752 | 2.04255 | 1.56881 | 2.9617 | 61.41 | -0.2392 | -0.0179 | 0.2213 | 843.6081 | 0.117387 | -399.776583 | -399.76877 | -399.767826 | -399.808557 | 28.487 | CC12CN1C(=O)C2O | CC12CN1C(=O)C2O | true | CC1C(C)C2(C)CC12 | O=C1CC2CN12 | 113.116 | 26.1248 | -1.0382 | 2 | 1 |
105,989 | 2.61828 | 1.55303 | 1.18615 | 0.2701 | 86.21 | -0.2122 | 0.0874 | 0.2996 | 1,146.7202 | 0.181084 | -349.857048 | -349.848375 | -349.847431 | -349.890182 | 33.83 | CCC12C3C4C3C1(C)C24 | CCC12C3C4C3C1(C)C42 | false | CCC12C3C4C3C1(C)C42 | C12C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
49,893 | 3.18721 | 1.26638 | 0.94512 | 2.0471 | 63.75 | -0.2696 | -0.0474 | 0.2222 | 1,144.5471 | 0.100397 | -473.872444 | -473.864757 | -473.863813 | -473.90556 | 27.407 | O=CC1CC(=O)OC=N1 | O=CC1CC(=O)OC=N1 | true | CCC1CCCC(C)C1 | O=C1CCN=CO1 | 127.099 | 29.053 | -0.4709 | 4 | 0 |
115,718 | 2.57085 | 1.20169 | 0.98313 | 2.3791 | 82.33 | -0.2485 | 0.0717 | 0.3202 | 1,337.271 | 0.204953 | -425.410452 | -425.400446 | -425.399501 | -425.445219 | 37.428 | COC1CCC1C(C)O | COC1CCC1C(C)O | true | CCC1CCC1C(C)C | C1CCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
6,806 | 5.9807 | 0.65124 | 0.6112 | 0.9388 | 83.52 | -0.2496 | 0.0843 | 0.3339 | 1,919.5747 | 0.221086 | -351.407679 | -351.396826 | -351.395882 | -351.444251 | 37.98 | COCCCC(C)C | COCCCC(C)C | true | CCCCCC(C)C | 116.204 | 35.948 | 2.069 | 1 | 0 | |
43,962 | 3.20098 | 1.74338 | 1.53807 | 3.3976 | 65.22 | -0.2452 | -0.0281 | 0.2171 | 866.3104 | 0.101536 | -436.651483 | -436.644998 | -436.644053 | -436.68232 | 25.74 | O=C1CC23CC12N=CO3 | O=C1CC23CC12N=CO3 | true | CC1CC23CCCC12C3 | O=C1CC23CC12N=CO3 | 123.111 | 29.28 | -0.101 | 3 | 0 |
126,841 | 3.08437 | 1.29904 | 0.9931 | 3.1085 | 71.48 | -0.2221 | 0.0161 | 0.2382 | 1,198.8719 | 0.136832 | -451.323741 | -451.314716 | -451.313772 | -451.358082 | 32.501 | CCN1N=NC(N)=C1O | CCn1nnc(N)c1O | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 128.135 | 31.7732 | -0.4142 | 5 | 2 |
10,070 | 3.11855 | 1.18454 | 0.92508 | 1.8292 | 77.21 | -0.2595 | 0.0521 | 0.3116 | 1,276.2163 | 0.174142 | -348.9701 | -348.959972 | -348.959028 | -349.005552 | 36.024 | CCC(CO)CC#C | C#CCC(CC)CO | false | CCCC(CC)CC | 112.172 | 34.3168 | 1.0282 | 1 | 1 | |
47,245 | 2.69812 | 1.52768 | 1.0626 | 2.628 | 79.64 | -0.2042 | -0.0279 | 0.1763 | 1,110.2485 | 0.139337 | -418.046544 | -418.038613 | -418.037669 | -418.079467 | 30.236 | O=C1NCC=CC=CN1 | O=C1NC=CC=CCN1 | false | CC1CCCCCCC1 | O=C1NC=CC=CCN1 | 124.143 | 34.8144 | 0.3691 | 1 | 2 |
129,000 | 4.09569 | 1.7404 | 1.22139 | 2.4714 | 76.22 | -0.2315 | -0.0754 | 0.1561 | 912.7494 | 0.09448 | -411.798701 | -411.793007 | -411.792063 | -411.828688 | 22.845 | N1N=CC2=NC=CC2=N1 | c1cc2n[nH]ncc-2n1 | false | C1CCC2CCCC2C1 | c1cc2n[nH]ncc-2n1 | 120.115 | 30.7997 | 0.3045 | 3 | 1 |
55,358 | 3.14066 | 1.26986 | 1.2016 | 3.5278 | 71.82 | -0.225 | -0.0093 | 0.2157 | 1,105.2554 | 0.147297 | -439.080553 | -439.072178 | -439.071234 | -439.113938 | 31.204 | CC(=O)C1NCC2OC12 | CC(=O)C1NCC2OC21 | false | CC(C)C1CCC2CC21 | C1NCC2OC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
17,151 | 4.17742 | 2.01592 | 1.61847 | 5.3113 | 66.85 | -0.2503 | 0.0164 | 0.2666 | 782.3492 | 0.109146 | -341.499002 | -341.493018 | -341.492074 | -341.529052 | 23.466 | N#CC12CC3C1NC23 | N#CC12CC3C1NC32 | false | CCC12CC3C1CC32 | C1C2C3NC2C13 | 106.128 | 26.8647 | -0.12972 | 2 | 1 |
129,443 | 4.38509 | 1.11633 | 0.89055 | 2.5662 | 66.56 | -0.2233 | -0.036 | 0.1873 | 1,209.2861 | 0.103875 | -466.25548 | -466.247393 | -466.246449 | -466.288193 | 29.876 | NC(=O)C1=NC(N)=NN1 | NC(=O)c1nc(N)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 127.107 | 29.313 | -1.5142 | 4 | 3 |
9,583 | 4.638 | 1.28591 | 1.20125 | 2.181 | 66.29 | -0.2599 | -0.0469 | 0.213 | 1,001.5078 | 0.103016 | -382.494644 | -382.486271 | -382.485327 | -382.527545 | 29.653 | CC1(OC1C#C)C=O | C#CC1OC1(C)C=O | false | CCC1CC1(C)CC | C1CO1 | 110.112 | 28.175 | -0.024 | 2 | 0 |
38,477 | 3.57175 | 1.70539 | 1.55022 | 1.5204 | 71.18 | -0.2359 | 0.0686 | 0.3046 | 887.353 | 0.137305 | -421.712017 | -421.705832 | -421.704887 | -421.74216 | 26.555 | C1C2OC11CC3OC3C21 | C1C2OC2C2C3CC12O3 | false | C1C2CC34CC(C3)C4C12 | C1C2OC2C2C3CC12O3 | 124.139 | 28.989 | 0.315 | 2 | 0 |
50,413 | 1.98535 | 1.76539 | 1.03299 | 2.9779 | 79.57 | -0.2406 | -0.0196 | 0.221 | 1,142.151 | 0.134478 | -384.671237 | -384.662619 | -384.661675 | -384.705222 | 31.724 | O=CC1CC=CC1C#C | C#CC1C=CCC1C=O | false | CCC1CCCC1CC | C1=CCCC1 | 120.151 | 35.634 | 1.0108 | 1 | 0 |
4,901 | 6.72676 | 1.28981 | 1.09673 | 3.9245 | 52.06 | -0.2462 | 0.006 | 0.2523 | 982.6707 | 0.083653 | -455.651582 | -455.644669 | -455.643724 | -455.683194 | 24.507 | OCC1=COC(=O)O1 | O=c1occ(CO)o1 | false | CCC1CCC(C)C1 | O=c1occo1 | 116.072 | 23.1668 | -0.2749 | 4 | 1 |
80,844 | 2.69283 | 1.72375 | 1.32424 | 2.04 | 64.43 | -0.2541 | 0.0126 | 0.2666 | 958.4395 | 0.124708 | -475.026105 | -475.018322 | -475.017378 | -475.057885 | 30.682 | OC1C2CC1(O)C(=O)N2 | O=C1NC2CC1(O)C2O | false | CC1CC2CC1(C)C2C | O=C1NC2CC1C2 | 129.115 | 27.5043 | -2.0195 | 3 | 3 |
26,786 | 3.64621 | 1.13326 | 0.86924 | 2.6553 | 83.26 | -0.1937 | -0.0157 | 0.1781 | 1,268.09 | 0.112054 | -416.825935 | -416.81723 | -416.816286 | -416.859208 | 32.116 | CC1=C(O)N=C(N1)C#C | C#Cc1nc(O)c(C)[nH]1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 122.127 | 32.9245 | 0.40502 | 2 | 2 |
45,717 | 2.58175 | 1.46111 | 1.1633 | 2.9843 | 77.42 | -0.2552 | -0.0091 | 0.246 | 1,088.2069 | 0.12391 | -400.723519 | -400.715321 | -400.714377 | -400.757167 | 30.67 | N=C1CC=CC(O1)C#C | C#CC1C=CCC(=N)O1 | false | CCC1CCCC(C)C1 | N=C1CC=CCO1 | 121.139 | 35.1897 | 0.94197 | 2 | 1 |
39,782 | 3.04558 | 1.88254 | 1.52544 | 2.8159 | 71.35 | -0.2348 | 0.0719 | 0.3067 | 896.0688 | 0.13841 | -417.896166 | -417.889752 | -417.888808 | -417.926608 | 27.034 | C1OC11C2NC1C1NC21 | C1OC12C1NC2C2NC21 | false | C1C2C1C1CC2C12CC2 | C1OC12C1NC2C2NC21 | 124.143 | 30.1064 | -1.5502 | 3 | 2 |
92,517 | 2.35049 | 1.73982 | 1.38441 | 3.4933 | 70.71 | -0.2196 | -0.0361 | 0.1835 | 1,004.7716 | 0.148638 | -439.073917 | -439.065875 | -439.064931 | -439.106886 | 30.321 | CC1NC2COC2C1=O | CC1NC2COC2C1=O | true | CC1CC2CCC2C1C | O=C1CNC2COC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
44,605 | 2.98883 | 1.80705 | 1.47131 | 3.9377 | 70.54 | -0.2273 | -0.0171 | 0.2101 | 915.1843 | 0.13841 | -421.840373 | -421.833662 | -421.832718 | -421.871633 | 26.818 | O=C1CC2C3COC1C23 | O=C1CC2C3COC1C32 | false | CC1CC2C3CCC1C32 | O=C1CC2C3COC1C32 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
17,802 | 4.34606 | 1.63978 | 1.45797 | 1.6989 | 68.76 | -0.2406 | -0.022 | 0.2186 | 908.0073 | 0.14197 | -363.794688 | -363.787243 | -363.786299 | -363.827123 | 27.493 | CC(=O)C1C2CN1C2 | CC(=O)C1C2CN1C2 | true | CC(C)C1C2CC1C2 | C1C2CN1C2 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
36,828 | 5.69514 | 0.56549 | 0.5464 | 1.9645 | 90.71 | -0.2284 | 0.0394 | 0.2678 | 2,060.2317 | 0.170988 | -365.942018 | -365.932548 | -365.931604 | -365.979312 | 33.975 | C(C#CC1CN1)C1CC1 | C(#CC1CN1)CC1CC1 | false | C(CC1CC1)CC1CC1 | C(#CC1CN1)CC1CC1 | 121.183 | 36.9077 | 0.7617 | 1 | 1 |
91,113 | 2.77865 | 1.87465 | 1.51885 | 2.4097 | 73.25 | -0.2213 | 0.078 | 0.2992 | 942.0498 | 0.16145 | -423.012053 | -423.004983 | -423.004039 | -423.043446 | 28.751 | CC1OC2C3OCC1C23 | CC1OC2C3OCC1C32 | false | CC1CC2C3CCC1C32 | C1OC2C3OCC1C23 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
91,862 | 3.10915 | 1.26605 | 1.01914 | 2.6009 | 74.08 | -0.2186 | -0.0396 | 0.1789 | 1,188.0744 | 0.146535 | -439.069833 | -439.061457 | -439.060513 | -439.102867 | 31.097 | CN1CC2OC2(C1)C=O | CN1CC2OC2(C=O)C1 | false | CCC12CC(C)CC1C2 | C1NCC2OC12 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
22,937 | 2.49483 | 1.48858 | 1.0656 | 0.9197 | 82.77 | -0.2269 | 0.0182 | 0.2451 | 1,176.5695 | 0.17119 | -403.121722 | -403.113055 | -403.112111 | -403.154603 | 33.937 | CC12CC1CCC2=NO | CC12CC1CCC2=NO | true | CCC1CCC2CC12C | N=C1CCC2CC12 | 125.171 | 34.6695 | 1.6366 | 2 | 1 |
103,960 | 2.72378 | 1.32282 | 1.08946 | 3.857 | 74.77 | -0.2205 | 0.0533 | 0.2737 | 1,178.1251 | 0.169892 | -440.223699 | -440.214535 | -440.213591 | -440.257179 | 35.277 | CC1C2N1CC2(O)CO | CC1C2N1CC2(O)CO | true | CCC1(C)CC2C(C)C21 | C1CN2CC12 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
70,349 | 2.79168 | 1.80625 | 1.49179 | 3.1449 | 73.48 | -0.2425 | 0.0779 | 0.3204 | 959.0005 | 0.160402 | -423.002061 | -422.994771 | -422.993827 | -423.033286 | 29.835 | CC12OC1CC1CC2O1 | CC12OC1CC1CC2O1 | true | CC12CC1CC1CC2C1 | C1C2CC3OC3C1O2 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
36,312 | 3.21445 | 1.16278 | 1.09147 | 4.6858 | 78.88 | -0.2428 | 0.0287 | 0.2715 | 1,183.5631 | 0.161265 | -382.062596 | -382.054408 | -382.053464 | -382.096388 | 30.653 | N#CCN1C2CCCC12 | N#CCN1C2CCCC21 | false | CCCC1C2CCCC12 | C1CC2NC2C1 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
83,530 | 2.96073 | 1.76585 | 1.61178 | 0.9611 | 69.29 | -0.2305 | 0.0795 | 0.31 | 902.6089 | 0.151053 | -439.044064 | -439.037498 | -439.036554 | -439.074527 | 27.99 | OC1C2OCC1N1CC21 | OC1C2OCC1N1CC21 | true | CC1C2CCC1C1CC21 | C1OC2CC1N1CC21 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
8,972 | 5.61734 | 1.04096 | 0.88304 | 2.7855 | 59.93 | -0.3027 | -0.0645 | 0.2382 | 1,174.1227 | 0.069738 | -397.390335 | -397.382375 | -397.381431 | -397.424012 | 26.517 | O=C(OCC#N)C#C | C#CC(=O)OCC#N | false | CCCCC(C)CC | 109.084 | 25.405 | -0.31362 | 3 | 0 | |
114,074 | 2.80857 | 1.14386 | 0.95778 | 1.3004 | 72.04 | -0.2288 | 0.0692 | 0.2981 | 1,264.6685 | 0.1571 | -460.11395 | -460.104453 | -460.103509 | -460.147977 | 35.719 | OCC1CC2(O)CC12O | OCC1CC2(O)CC12O | true | CCC1CC2(C)CC12C | C1CC2CC12 | 130.143 | 29.7094 | -1.1355 | 3 | 3 |
129,387 | 4.29469 | 1.15829 | 0.91512 | 7.0805 | 84.39 | -0.1977 | -0.0705 | 0.1272 | 1,188.7206 | 0.102498 | -466.188483 | -466.18061 | -466.179665 | -466.220835 | 29.848 | NC(=[NH2+])C1=N[N-]C(=N)O1 | N=c1[n-]nc(C(N)=[NH2+])o1 | false | CC1CCC(C(C)C)C1 | N=c1[n-]nco1 | 127.107 | 25.8995 | -3.42433 | 3 | 3 |
93,654 | 2.45222 | 1.44866 | 1.15805 | 1.4733 | 70.77 | -0.2427 | -0.0372 | 0.2056 | 1,125.2048 | 0.157651 | -460.193357 | -460.184111 | -460.183167 | -460.227243 | 35.103 | CC1(O)CCC(O)C1=O | CC1(O)CCC(O)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCCC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
18,018 | 4.32023 | 1.54526 | 1.38692 | 2.2011 | 67.65 | -0.238 | 0.0731 | 0.3112 | 953.5424 | 0.153875 | -384.889248 | -384.881679 | -384.880735 | -384.92147 | 28.003 | COC1CC2OCC12 | COC1CC2OCC12 | true | CCC1CC2CCC12 | C1CC2OCC12 | 114.144 | 28.644 | 0.4201 | 2 | 0 |
124,110 | 3.4998 | 0.98121 | 0.77374 | 4.9862 | 83.24 | -0.244 | -0.0522 | 0.1918 | 1,431.6266 | 0.110557 | -416.777777 | -416.768691 | -416.767747 | -416.813896 | 30.749 | CC#CC1=C(C)N=NO1 | CC#Cc1onnc1C | false | CCCC1CCCC1C | c1conn1 | 122.127 | 31.587 | 0.74942 | 3 | 0 |
79,346 | 3.30617 | 1.52295 | 1.42419 | 2.045 | 65.62 | -0.2274 | 0.0694 | 0.2969 | 950.4379 | 0.137443 | -458.947145 | -458.940118 | -458.939174 | -458.978092 | 29.201 | OC1C2C3OC1CC23O | OC1C2CC3(O)C(O2)C13 | false | CC1C2CC3C1C3(C)C2 | C1C2CC3C1C3O2 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
77,734 | 2.85862 | 1.61288 | 1.50126 | 1.3552 | 66.49 | -0.2455 | 0.0358 | 0.2813 | 943.9816 | 0.137073 | -458.891493 | -458.884258 | -458.883314 | -458.92282 | 28.733 | OC1C23COC12COC3 | OC1C23COCC12OC3 | false | CC1C23CCCC12CC3 | C1OCC23CC12CO3 | 128.127 | 27.9418 | -0.8535 | 3 | 1 |
85,780 | 2.28958 | 1.04439 | 0.97597 | 1.2622 | 70.66 | -0.1887 | 0.0466 | 0.2353 | 1,310.3829 | 0.132659 | -455.168448 | -455.157746 | -455.156802 | -455.207146 | 35.212 | CN1CC(C([O-])=O)C1=[NH2+] | CN1CC(C(=O)[O-])C1=[NH2+] | false | CC(C)C1CC(C)C1C | [NH2+]=C1CCN1 | 128.131 | 28.0594 | -3.5445 | 2 | 1 |
131,019 | 6.87592 | 0.94125 | 0.82791 | 3.2509 | 75.91 | -0.2689 | -0.0794 | 0.1895 | 1,264.1096 | 0.077618 | -431.649257 | -431.641898 | -431.640953 | -431.681438 | 26.435 | O=CN1N=CC(=N1)C#C | C#Cc1cnn(C=O)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]n1 | 121.099 | 30.1055 | -0.7023 | 4 | 0 |
127,451 | 3.69853 | 1.10154 | 0.85789 | 6.0302 | 80.4 | -0.2407 | -0.0398 | 0.201 | 1,315.4674 | 0.135595 | -418.048558 | -418.039581 | -418.038637 | -418.082718 | 31.475 | CN1N=C(C=O)C=C1C | Cc1cc(C=O)nn1C | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 124.143 | 33.3325 | 0.54102 | 3 | 0 |
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