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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
80,866 | 2.18082 | 1.69253 | 1.44591 | 1.7334 | 77.61 | -0.2422 | 0.0684 | 0.3106 | 1,057.9358 | 0.182126 | -424.219184 | -424.21032 | -424.209376 | -424.251908 | 34.897 | CC1CC2OC1(C)C2O | CC1CC2OC1(C)C2O | true | CC1CC2CC1(C)C2C | C1CC2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
60,680 | 2.03984 | 1.60948 | 1.11353 | 1.7443 | 66.49 | -0.2708 | -0.0757 | 0.1951 | 1,093.5904 | 0.111068 | -453.922864 | -453.914146 | -453.913202 | -453.95664 | 31.267 | OC(C=O)(C#N)C1CN1 | N#CC(O)(C=O)C1CN1 | false | CCC(C)(CC)C1CC1 | C1CN1 | 126.115 | 28.4175 | -1.58822 | 4 | 2 |
5,294 | 5.16926 | 1.62643 | 1.23717 | 4.2402 | 61.13 | -0.2369 | -0.0012 | 0.2357 | 896.2905 | 0.098289 | -394.860525 | -394.853547 | -394.852603 | -394.891941 | 25.442 | NC(=O)C1=CNC=N1 | NC(=O)c1c[nH]cn1 | false | CC(C)C1CCCC1 | c1c[nH]cn1 | 111.104 | 27.1056 | -0.4914 | 2 | 2 |
46,803 | 2.93636 | 1.63818 | 1.27214 | 5.2694 | 71.93 | -0.2455 | 0.0594 | 0.3049 | 1,009.16 | 0.15066 | -439.115544 | -439.108107 | -439.107163 | -439.148059 | 28.823 | O=C1NCC2CC(C2)O1 | O=C1NCC2CC(C2)O1 | true | CC1CCC2CC(C1)C2 | O=C1NCC2CC(C2)O1 | 127.143 | 30.9957 | 0.5048 | 2 | 1 |
26,215 | 3.77186 | 1.05137 | 0.84801 | 1.4769 | 88.98 | -0.1657 | 0.0523 | 0.218 | 1,414.0267 | 0.182453 | -383.28884 | -383.278951 | -383.278007 | -383.324391 | 35.809 | CN(C)C1=CN(C)C=C1 | CN(C)c1ccn(C)c1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 124.187 | 39.74 | 1.0911 | 2 | 0 |
23,726 | 5.64755 | 1.51558 | 1.19491 | 2.7441 | 60.5 | -0.2174 | -0.0501 | 0.1673 | 886.4996 | 0.085296 | -422.687683 | -422.681603 | -422.680659 | -422.717948 | 23.378 | FC1=CNC(=O)C=C1 | O=c1ccc(F)c[nH]1 | false | CC1CCC(C)CC1 | O=c1cccc[nH]1 | 113.091 | 27.0207 | 0.514 | 1 | 1 |
58,587 | 2.21098 | 1.26362 | 1.23599 | 1.3658 | 87.18 | -0.2581 | 0.0659 | 0.3239 | 1,256.9021 | 0.229092 | -389.512134 | -389.501885 | -389.500941 | -389.547211 | 39.416 | CC(O)C1(C)CCCC1 | CC(O)C1(C)CCCC1 | true | CC(C)C1(C)CCCC1 | C1CCCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
50,486 | 3.95334 | 0.99252 | 0.93318 | 3.0186 | 79.24 | -0.2338 | -0.049 | 0.1848 | 1,255.184 | 0.110329 | -420.59916 | -420.590742 | -420.589798 | -420.632945 | 30.206 | O=CC1OCC(=C1)C#C | C#CC1=CC(C=O)OC1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 122.123 | 32.72 | 0.1437 | 2 | 0 |
96,340 | 2.12736 | 1.61242 | 1.18972 | 1.8331 | 81.12 | -0.2472 | 0.0729 | 0.3201 | 1,162.6475 | 0.205778 | -425.440982 | -425.43149 | -425.430546 | -425.474229 | 37.388 | CC1(C)COCCC1O | CC1(C)COCCC1O | true | CC1CCCCC1(C)C | C1CCOCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
104,975 | 1.92511 | 1.84242 | 1.0897 | 1.5207 | 66.01 | -0.2565 | -0.1108 | 0.1457 | 1,093.1419 | 0.122614 | -474.998362 | -474.989427 | -474.988483 | -475.032941 | 31.762 | OCC1(CN1)C(=O)C=O | O=CC(=O)C1(CO)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 129.115 | 28.8905 | -1.9113 | 4 | 2 |
120,104 | 4.06697 | 0.87715 | 0.81026 | 2.5323 | 78.9 | -0.2189 | 0.0655 | 0.2844 | 1,451.8718 | 0.170951 | -403.036484 | -403.027885 | -403.026941 | -403.070381 | 32.719 | OCCC1C2C3CN3C12 | OCCC1C2C3CN3C12 | true | CCCC1C2C3CC3C12 | C1C2C1N1CC21 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
41,138 | 3.28576 | 1.71962 | 1.34516 | 2.0539 | 76.84 | -0.2141 | 0.0038 | 0.2179 | 970.4673 | 0.150009 | -401.906643 | -401.899763 | -401.898819 | -401.937803 | 28.051 | C1NC23C=CCC2OC13 | C1=CC23NCC2OC3C1 | false | C1CC2CC3CCC23C1 | C1=CC23NCC2OC3C1 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
58,904 | 3.02179 | 1.19981 | 1.15963 | 1.096 | 74.02 | -0.2447 | 0.0644 | 0.3091 | 1,175.2665 | 0.171328 | -440.26184 | -440.252949 | -440.252004 | -440.2955 | 33.581 | CC(O)C12COCC1N2 | CC(O)C12COCC1N2 | true | CC(C)C12CCCC1C2 | C1OCC2NC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
97,880 | 4.90265 | 0.60553 | 0.55265 | 1.0801 | 79.82 | -0.2461 | -0.0985 | 0.1477 | 1,962.6131 | 0.13166 | -421.821322 | -421.810858 | -421.809914 | -421.860588 | 34.637 | CCC#CCC(=O)C=O | CCC#CCC(=O)C=O | true | CCCCCC(C)CC | 124.139 | 33.755 | 0.5579 | 2 | 0 | |
105,336 | 2.52213 | 1.49361 | 1.17346 | 3.7912 | 72.05 | -0.2611 | 0.0099 | 0.271 | 1,080.2551 | 0.135973 | -417.959438 | -417.951063 | -417.950119 | -417.992453 | 31.409 | OCC1(CC2CN12)C#N | N#CC1(CO)CC2CN21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 124.143 | 30.5408 | -0.67102 | 3 | 1 |
116,896 | 4.55697 | 0.50086 | 0.4634 | 3.1209 | 85.91 | -0.2496 | 0.0268 | 0.2764 | 2,383.0246 | 0.180118 | -424.198521 | -424.187342 | -424.186398 | -424.237515 | 38.937 | CCCC#CC(O)CO | CCCC#CC(O)CO | true | CCCCCC(C)CC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
26,276 | 3.50533 | 1.1789 | 0.9336 | 2.8514 | 80.48 | -0.2464 | -0.0236 | 0.2228 | 1,248.5724 | 0.149286 | -402.006205 | -401.997963 | -401.997019 | -402.03972 | 31.177 | CC(O)C1=CN=CC=C1 | CC(O)c1cccnc1 | false | CC(C)C1CCCCC1 | c1ccncc1 | 123.155 | 34.8708 | 1.1349 | 2 | 1 |
35,171 | 3.80301 | 1.2196 | 1.09989 | 1.8115 | 79.8 | -0.2555 | 0.0174 | 0.2729 | 1,132.3327 | 0.135144 | -384.575687 | -384.568104 | -384.56716 | -384.607744 | 30.033 | C#CC1OC11C2CC1C2 | C#CC1OC12C1CC2C1 | false | CCC1CC12C1CC2C1 | C1C2CC1C21CO1 | 120.151 | 32.651 | 0.797 | 1 | 0 |
100,257 | 2.09793 | 1.01592 | 0.80828 | 2.8444 | 83.7 | -0.2464 | 0.0334 | 0.2798 | 1,540.3805 | 0.178566 | -424.203776 | -424.192117 | -424.191173 | -424.242636 | 40.643 | CCC(O)(CO)C#CC | CC#CC(O)(CC)CO | false | CCCC(C)(CC)CC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
33,273 | 2.6964 | 0.8496 | 0.6695 | 4.5441 | 83.64 | -0.2875 | -0.0523 | 0.2352 | 1,554.4065 | 0.074352 | -361.110225 | -361.10115 | -361.100206 | -361.144774 | 31.804 | C#CC(C#C)C#CC#N | C#CC(C#C)C#CC#N | true | CCCCC(CC)CC | 113.119 | 34.545 | 0.39598 | 1 | 0 | |
44,230 | 3.75953 | 1.28072 | 1.18949 | 2.4699 | 68.91 | -0.2497 | -0.0104 | 0.2394 | 1,049.2298 | 0.124266 | -437.845888 | -437.838615 | -437.837671 | -437.877882 | 27.96 | O=C1CC2N1CC21CO1 | O=C1CC2N1CC21CO1 | true | CC1CC2C1CC21CC1 | O=C1CC2N1CC21CO1 | 125.127 | 28.801 | -0.6301 | 2 | 0 |
133,311 | 2.03248 | 0.9883 | 0.71049 | 3.3071 | 54.93 | -0.2457 | -0.0797 | 0.166 | 1,439.4313 | 0.05834 | -530.020145 | -530.00862 | -530.007676 | -530.063115 | 33.441 | NC1=C(F)C(=O)N=NO1 | Nc1onnc(=O)c1F | false | CC1CCCC(C)C1C | O=c1cconn1 | 131.066 | 24.9384 | -0.8489 | 5 | 1 |
61,608 | 3.21927 | 0.86147 | 0.72682 | 4.2595 | 84.12 | -0.241 | 0.0407 | 0.2817 | 1,583.9065 | 0.18131 | -383.261048 | -383.250955 | -383.25001 | -383.29668 | 36.485 | CC(CN1CC1C)C#N | CC(C#N)CN1CC1C | false | CCC(C)CC1CC1C | C1CN1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
24,414 | 3.52741 | 1.53045 | 1.10751 | 0.8648 | 74.22 | -0.2133 | 0.0201 | 0.2335 | 1,054.945 | 0.139197 | -421.859853 | -421.852989 | -421.852045 | -421.891119 | 27.236 | C1CC2=C(CO1)C=CO2 | c1cc2c(o1)CCOC2 | false | C1CCC2CCCC2C1 | c1cc2c(o1)CCOC2 | 124.139 | 32.068 | 1.3523 | 2 | 0 |
101,809 | 4.00072 | 0.56865 | 0.55585 | 2.4126 | 85.97 | -0.2549 | 0.0622 | 0.3171 | 2,123.3083 | 0.226588 | -426.633358 | -426.6218 | -426.620856 | -426.670886 | 42.084 | CC(C)CCC(O)CO | CC(C)CCC(O)CO | true | CCC(C)CCC(C)C | 132.203 | 37.1646 | 0.7758 | 2 | 2 | |
57,107 | 2.53798 | 1.41618 | 1.20522 | 2.3206 | 67.77 | -0.2668 | 0.028 | 0.2947 | 1,090.1624 | 0.137184 | -455.146751 | -455.138075 | -455.137131 | -455.180708 | 31.011 | NC(C#N)C1OCCO1 | N#CC(N)C1OCCO1 | false | CCC(C)C1CCCC1 | C1COCO1 | 128.131 | 29.2804 | -0.78982 | 4 | 1 |
24,354 | 3.54013 | 1.62673 | 1.14982 | 0.7392 | 71.23 | -0.1889 | 0.0499 | 0.2388 | 1,010.6016 | 0.127392 | -437.904362 | -437.897353 | -437.896409 | -437.935574 | 27.898 | C1COC2=CNC=C2O1 | c1[nH]cc2c1OCCO2 | false | C1CCC2CCCC2C1 | c1[nH]cc2c1OCCO2 | 125.127 | 31.7827 | 0.7859 | 2 | 1 |
32,985 | 4.49714 | 0.85683 | 0.76886 | 2.3483 | 88.87 | -0.2471 | -0.0191 | 0.228 | 1,537.4378 | 0.173141 | -366.08301 | -366.074442 | -366.073498 | -366.117265 | 31.79 | CCCC1=CN=CC=C1 | CCCc1cccnc1 | false | CCCC1CCCCC1 | c1ccncc1 | 121.183 | 38.232 | 2.0341 | 1 | 0 |
91,447 | 2.34835 | 1.67718 | 1.30261 | 2.8745 | 81.96 | -0.2278 | 0.0013 | 0.2291 | 1,083.9093 | 0.182933 | -387.109887 | -387.101247 | -387.100302 | -387.142595 | 33.852 | CC1CC2CC1(C)C2=O | CC1CC2CC1(C)C2=O | true | CC1CC2CC1(C)C2C | O=C1C2CCC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
44,083 | 3.76919 | 1.45941 | 1.20991 | 3.8435 | 76.04 | -0.2382 | -0.0001 | 0.2381 | 1,035.8251 | 0.148933 | -401.925481 | -401.918252 | -401.917308 | -401.957149 | 28.766 | O=C1CC23CCC2CN13 | O=C1CC23CCC2CN13 | true | CC1CC23CCC2CC13 | O=C1CC23CCC2CN13 | 123.155 | 31.785 | 0.3811 | 1 | 0 |
98,523 | 3.61518 | 1.04781 | 0.94498 | 2.6151 | 83.76 | -0.2358 | -0.0139 | 0.2219 | 1,345.0701 | 0.18206 | -387.065551 | -387.056515 | -387.055571 | -387.101177 | 33.487 | CCC(=O)C12CC(C1)C2 | CCC(=O)C12CC(C1)C2 | true | CCC(C)C12CC(C1)C2 | C1C2CC1C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
85,072 | 3.04808 | 1.28462 | 0.93839 | 2.8849 | 83.49 | -0.2112 | -0.0021 | 0.2092 | 1,276.6774 | 0.171614 | -403.205584 | -403.19655 | -403.195606 | -403.239354 | 33.755 | CC1CC(=O)N(C)C=C1 | CC1C=CN(C)C(=O)C1 | false | CC1CCC(C)C(C)C1 | O=C1CCC=CN1 | 125.171 | 35.691 | 0.9983 | 1 | 0 |
46,845 | 2.85469 | 1.86933 | 1.4983 | 3.8872 | 68.3 | -0.2295 | -0.012 | 0.2175 | 897.5352 | 0.127561 | -437.917488 | -437.91079 | -437.909846 | -437.948472 | 26.861 | O=C1NCC2OC1C=C2 | O=C1NCC2C=CC1O2 | false | CC1CCC2CCC1C2 | O=C1NCC2C=CC1O2 | 125.127 | 30.8107 | -0.5602 | 2 | 1 |
61,111 | 2.50672 | 1.25847 | 1.0332 | 6.0749 | 68.83 | -0.3144 | -0.0319 | 0.2825 | 1,145.3022 | 0.085971 | -415.577899 | -415.568582 | -415.567638 | -415.612201 | 32.683 | OC(CC#N)(C#C)C#N | C#CC(O)(C#N)CC#N | false | CCCC(C)(CC)CC | 120.111 | 29.6258 | -0.21204 | 3 | 1 | |
120,505 | 3.06985 | 1.015 | 0.89201 | 0.707 | 81.51 | -0.2504 | 0.0102 | 0.2606 | 1,424.3393 | 0.181196 | -424.237177 | -424.227622 | -424.226678 | -424.272371 | 34.91 | CCOC1OC(C)C=C1 | CCOC1C=CC(C)O1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 128.171 | 35.101 | 1.3239 | 2 | 0 |
59,598 | 2.56775 | 1.40306 | 0.99991 | 2.1626 | 74.99 | -0.2456 | 0.0226 | 0.2682 | 1,213.7677 | 0.170442 | -440.302879 | -440.293519 | -440.292574 | -440.337092 | 34.759 | CC(O)C1OC=NC1C | CC(O)C1OC=NC1C | true | CC(C)C1CCCC1C | C1=NCCO1 | 129.159 | 34.5078 | 0.1828 | 3 | 1 |
50,431 | 3.0536 | 1.53256 | 1.20744 | 3.0284 | 69.52 | -0.2421 | -0.0312 | 0.2109 | 1,014.9286 | 0.124789 | -437.882057 | -437.874492 | -437.873548 | -437.91497 | 27.987 | O=CC1OC=NC2CC12 | O=CC1OC=NC2CC21 | false | CCC1CCCC2CC12 | C1=NC2CC2CO1 | 125.127 | 31.324 | 0.0009 | 3 | 0 |
20,721 | 5.7878 | 1.61859 | 1.27482 | 2.2302 | 63.91 | -0.2477 | -0.0814 | 0.1663 | 893.3568 | 0.097023 | -394.816664 | -394.809951 | -394.809007 | -394.847636 | 24.641 | CC1=NNC(=O)C=N1 | Cc1ncc(=O)[nH]n1 | false | CC1CCC(C)CC1 | O=c1cncn[nH]1 | 111.104 | 27.3897 | -0.52668 | 3 | 1 |
81,489 | 2.21016 | 1.96371 | 1.18707 | 0.6752 | 78.88 | -0.2461 | 0.029 | 0.2752 | 1,048.3284 | 0.146576 | -401.838059 | -401.829747 | -401.828803 | -401.870275 | 33.282 | CC1(C#C)C2NC1C2O | C#CC1(C)C2NC1C2O | false | CCC1(C)C2CC1C2C | C1C2CC1N2 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
80,110 | 2.84599 | 1.51147 | 1.26517 | 3.06 | 77.04 | -0.2148 | 0.0069 | 0.2217 | 1,021.8188 | 0.124963 | -396.877857 | -396.869639 | -396.868695 | -396.910206 | 31.729 | NC1C2N=CNC12C#C | C#CC12NC=NC1C2N | false | CCC12CCCC1C2C | C1=NC2CC2N1 | 121.143 | 34.9551 | -1.3006 | 3 | 2 |
90,212 | 3.23376 | 1.74143 | 1.47269 | 2.5086 | 76.81 | -0.207 | 0.0524 | 0.2593 | 945.3411 | 0.146753 | -401.763783 | -401.756564 | -401.75562 | -401.795035 | 29.218 | CN1CC23OC4C2CC134 | CN1CC23OC4C2CC413 | false | CC1CC23CC4C2CC143 | C1C2C3OC24CNC134 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
81,514 | 3.2595 | 1.44633 | 1.13945 | 2.4879 | 74.62 | -0.2247 | 0.0094 | 0.2341 | 1,068.6183 | 0.134522 | -417.925757 | -417.917262 | -417.916318 | -417.95861 | 32.203 | CN1C2CC1C2(O)C#N | CN1C2CC1C2(O)C#N | true | CCC1(C)C2CC1C2C | C1C2CC1N2 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
61,823 | 3.07495 | 0.83353 | 0.72086 | 2.4181 | 79.95 | -0.2529 | -0.025 | 0.2279 | 1,596.3986 | 0.178828 | -424.222852 | -424.212347 | -424.211403 | -424.259631 | 36.871 | CC(CC=O)C1OC1C | CC(CC=O)C1OC1C | true | CCCC(C)C1CC1C | C1CO1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
40,833 | 3.8478 | 1.09076 | 0.90962 | 1.0641 | 75.74 | -0.2488 | 0.0813 | 0.33 | 1,310.9861 | 0.172963 | -440.257906 | -440.249804 | -440.24886 | -440.291008 | 31.093 | C1NC1C1OCCCO1 | C1COC(C2CN2)OC1 | false | C1CCC(C2CC2)CC1 | C1COC(C2CN2)OC1 | 129.159 | 32.0997 | -0.2788 | 3 | 1 |
112,983 | 3.95657 | 0.92579 | 0.83968 | 1.9623 | 75.01 | -0.2457 | 0.06 | 0.3058 | 1,411.3369 | 0.171645 | -440.233585 | -440.224705 | -440.223761 | -440.268021 | 32.786 | OCC1CC(O1)C1CN1 | OCC1CC(C2CN2)O1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CN2)O1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
5,886 | 3.8982 | 0.84759 | 0.8354 | 1.3123 | 81.91 | -0.2616 | 0.075 | 0.3366 | 1,526.604 | 0.220633 | -351.414616 | -351.403808 | -351.402864 | -351.450229 | 39.526 | CC(C)(C)CCCO | CC(C)(C)CCCO | true | CCCCC(C)(C)C | 116.204 | 35.7748 | 1.805 | 1 | 1 | |
108,132 | 2.99659 | 1.54072 | 1.39499 | 1.9688 | 73.79 | -0.2448 | 0.0692 | 0.314 | 1,005.5043 | 0.161198 | -422.981537 | -422.974248 | -422.973304 | -423.013361 | 29.546 | OCC12OC3CC1CC23 | OCC12OC3CC1CC32 | false | CCC12CC3CC1CC32 | C1C2CC3C1OC23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
29,843 | 4.03697 | 1.10997 | 0.87542 | 3.2307 | 78.98 | -0.2012 | 0.0061 | 0.2073 | 1,258.9755 | 0.11219 | -416.819954 | -416.811223 | -416.810278 | -416.854349 | 31.577 | CN1C=C(N=C1O)C#C | C#Cc1cn(C)c(O)n1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 122.127 | 32.8078 | 0.107 | 3 | 1 |
131,393 | 3.59588 | 1.17871 | 0.90898 | 3.7127 | 66.83 | -0.2251 | 0.0108 | 0.2359 | 1,195.3248 | 0.101713 | -470.007576 | -469.999432 | -469.998487 | -470.041105 | 29.271 | OC1=NNC=C1OC=N | N=COc1c[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 127.103 | 29.6642 | 0.10117 | 4 | 3 |
111,899 | 2.76267 | 1.38076 | 1.02512 | 3.9542 | 70.13 | -0.2367 | 0.0034 | 0.2401 | 1,150.182 | 0.137389 | -455.130701 | -455.122694 | -455.12175 | -455.163224 | 30.954 | NC1=NC(CO)C2OC12 | NC1=NC(CO)C2OC12 | true | CCC1CC(C)C2CC12 | C1=NCC2OC12 | 128.131 | 31.1572 | -1.5145 | 4 | 2 |
123,498 | 4.25159 | 1.78493 | 1.25715 | 5.5834 | 70.09 | -0.2606 | -0.0978 | 0.1628 | 879.0886 | 0.080711 | -427.812573 | -427.806945 | -427.806001 | -427.842572 | 22.039 | C1=C2C=CN=NN2N=N1 | c1cc2cnnn2nn1 | false | C1CCC2CCCC2C1 | c1cc2cnnn2nn1 | 121.103 | 28.577 | -0.4807 | 5 | 0 |
60,338 | 2.89965 | 0.72733 | 0.68241 | 1.313 | 92.8 | -0.2597 | 0.0654 | 0.3251 | 1,868.9351 | 0.248393 | -390.713043 | -390.700969 | -390.700024 | -390.750166 | 45.132 | CC(C)CCC(C)(C)O | CC(C)CCC(C)(C)O | true | CC(C)CCC(C)(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
33,654 | 2.79212 | 1.49338 | 1.49337 | 4.3433 | 80.6 | -0.2766 | 0.0207 | 0.2973 | 994.8397 | 0.150478 | -364.795374 | -364.788373 | -364.787429 | -364.826642 | 28.308 | N#CC12C3CC1CC2C3 | N#CC12C3CC1CC2C3 | true | CCC12C3CC1CC2C3 | C1C2CC3CC1C23 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
37,494 | 3.43521 | 2.28262 | 1.88105 | 3.9458 | 70.15 | -0.2005 | -0.0499 | 0.1506 | 762.2968 | 0.125023 | -400.599515 | -400.593736 | -400.592792 | -400.62907 | 25.525 | C1C2C3C1C1N=C3OC21 | C1C2C3N=C4OC3C1C42 | false | C1C2CC3C1C1CC3C21 | C1C2C3N=C4OC3C1C42 | 121.139 | 31.183 | 0.4318 | 2 | 0 |
44,797 | 2.74854 | 1.48748 | 1.16687 | 2.9784 | 80.51 | -0.2388 | -0.0081 | 0.2306 | 1,112.6035 | 0.159317 | -385.87016 | -385.862044 | -385.8611 | -385.903247 | 31.387 | O=C1CC2CC12C1CC1 | O=C1CC2CC12C1CC1 | true | CC1CC2CC12C1CC1 | O=C1CC2CC12C1CC1 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
39,837 | 2.85514 | 1.73405 | 1.38238 | 1.8554 | 78.2 | -0.2541 | 0.0741 | 0.3282 | 990.6064 | 0.160872 | -385.850124 | -385.843087 | -385.842143 | -385.881271 | 29.425 | C1CC11C2CC2C2OC12 | C1C2C3OC3C3(CC3)C12 | false | C1C2C3CC3C3(CC3)C12 | C1C2C3OC3C3(CC3)C12 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
97,592 | 2.93517 | 0.72543 | 0.6214 | 1.5237 | 81.24 | -0.2568 | 0.027 | 0.2838 | 1,804.7005 | 0.157073 | -422.966268 | -422.955881 | -422.954937 | -423.003491 | 36.359 | OCC#CC(O)C1CC1 | OCC#CC(O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
115,177 | 2.48788 | 1.41612 | 1.08284 | 2.4317 | 71.75 | -0.2435 | -0.0213 | 0.2222 | 1,174.8132 | 0.157799 | -460.185953 | -460.17669 | -460.175745 | -460.220275 | 33.354 | COC1OCC(=O)C1C | COC1OCC(=O)C1C | true | CCC1CCC(C)C1C | O=C1CCOC1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
18,427 | 3.23737 | 2.31152 | 1.81682 | 4.9425 | 59.34 | -0.2534 | -0.0576 | 0.1958 | 739.6982 | 0.094438 | -398.579162 | -398.572438 | -398.571494 | -398.610099 | 24.635 | O=CC1C2CC(=O)N12 | O=CC1C2CC(=O)N12 | true | CCC1C2CC(C)C12 | O=C1CC2CN12 | 111.1 | 25.103 | -0.8316 | 2 | 0 |
73,311 | 3.15744 | 1.52325 | 1.34129 | 1.5172 | 81.77 | -0.221 | 0.0901 | 0.3111 | 1,065.45 | 0.182797 | -387.074914 | -387.06679 | -387.065846 | -387.106766 | 33.034 | CC12OCC3(C)CC1C23 | CC12COC3(C)C(C1)C23 | false | CC12CCC3(C)C(C1)C23 | C1OC2C3CC1C32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
23,754 | 3.32147 | 2.36075 | 1.37995 | 1.6347 | 59.63 | -0.2356 | -0.025 | 0.2105 | 798.3671 | 0.085413 | -422.689163 | -422.683168 | -422.682224 | -422.719245 | 23.152 | OC1=NC=CC=C1F | Oc1ncccc1F | false | CC1CCCCC1C | c1ccncc1 | 113.091 | 25.8598 | 0.9263 | 2 | 1 |
58,304 | 2.75172 | 0.97446 | 0.86327 | 2.1604 | 82.56 | -0.244 | 0.079 | 0.323 | 1,483.2065 | 0.202986 | -425.408096 | -425.39751 | -425.396565 | -425.444268 | 39.27 | CC(O)C(C)OC1CC1 | CC(O)C(C)OC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
13,306 | 5.64257 | 1.2706 | 1.09948 | 2.1115 | 72.46 | -0.2339 | 0.0098 | 0.2437 | 1,060.7092 | 0.129488 | -346.569494 | -346.561738 | -346.560794 | -346.602121 | 28.419 | C#CCC1OCC=C1 | C#CCC1C=CCO1 | false | CCCC1CCCC1 | C1=CCOC1 | 108.14 | 32.33 | 0.9647 | 1 | 0 |
94,358 | 2.74033 | 1.13265 | 0.98989 | 4.3057 | 77.8 | -0.2416 | -0.0159 | 0.2257 | 1,261.5636 | 0.157988 | -423.010961 | -423.002094 | -423.00115 | -423.044792 | 33.291 | OC1CCC11CC1C=O | O=CC1CC12CCC2O | false | CCC1CC12CCC2C | C1CC2(C1)CC2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
98,604 | 3.99615 | 1.05199 | 0.96849 | 3.4533 | 81.1 | -0.2286 | 0.0197 | 0.2482 | 1,308.4392 | 0.170609 | -403.110754 | -403.102042 | -403.101098 | -403.145048 | 32.424 | CCC(=O)N1C2CC1C2 | CCC(=O)N1C2CC1C2 | true | CCC(C)C1C2CC1C2 | C1C2CC1N2 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
33,593 | 3.8392 | 1.51522 | 1.3716 | 4.6253 | 77.19 | -0.2635 | 0.0179 | 0.2814 | 947.27 | 0.12666 | -363.556784 | -363.550486 | -363.549542 | -363.587394 | 25.952 | N#CC12C3C1C1C3CC21 | N#CC12C3CC4C3C1C42 | false | CCC12C3CC4C3C1C42 | C1C2C3C1C1C2C31 | 117.151 | 30.113 | 1.02188 | 1 | 0 |
56,034 | 4.16211 | 0.9627 | 0.81611 | 4.8937 | 68.92 | -0.2389 | 0.0345 | 0.2734 | 1,370.4016 | 0.148156 | -476.258541 | -476.249589 | -476.248644 | -476.29406 | 31.86 | NC(=O)CC1OCCO1 | NC(=O)CC1OCCO1 | true | CC(C)CC1CCCC1 | C1COCO1 | 131.131 | 29.5034 | -0.7653 | 3 | 1 |
105,718 | 2.37802 | 1.41224 | 1.17835 | 3.2229 | 81.43 | -0.2451 | -0.0046 | 0.2405 | 1,154.1549 | 0.160202 | -382.083533 | -382.074585 | -382.073641 | -382.117321 | 33.219 | CNC1(CCC=C1)C#N | CNC1(C#N)C=CCC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 122.171 | 35.7777 | 0.81818 | 2 | 1 |
49,196 | 4.14904 | 1.10811 | 0.99057 | 3.8342 | 77.12 | -0.2525 | -0.0616 | 0.1909 | 1,191.1398 | 0.136848 | -421.832703 | -421.825205 | -421.82426 | -421.865116 | 28.193 | O=CC1=CC2COC2C1 | O=CC1=CC2COC2C1 | true | CCC1CC2CCC2C1 | C1=CC2COC2C1 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
17,448 | 3.4083 | 2.0951 | 1.65992 | 1.2612 | 71.49 | -0.2459 | 0.0781 | 0.3239 | 845.0603 | 0.153763 | -347.755364 | -347.747894 | -347.74695 | -347.786535 | 29.509 | CC1C2C3CC3(O)C12 | CC1C2C3CC3(O)C12 | true | CC1C2C3CC3(C)C12 | C1C2C1C1CC21 | 110.156 | 29.2008 | 0.6331 | 1 | 1 |
47,032 | 3.27708 | 1.38463 | 1.08899 | 3.4177 | 80.24 | -0.246 | 0.0335 | 0.2796 | 1,143.2854 | 0.173881 | -403.163936 | -403.156216 | -403.155272 | -403.196576 | 30.461 | N=C1CCC2CCC2O1 | N=C1CCC2CCC2O1 | true | CC1CCC2CCC2C1 | N=C1CCC2CCC2O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
109,110 | 2.78635 | 1.29486 | 0.96502 | 3.5353 | 82.51 | -0.2031 | 0.0046 | 0.2078 | 1,266.4854 | 0.170603 | -403.207535 | -403.198119 | -403.197175 | -403.241821 | 34.482 | CCC1=CCC(=O)N1C | CCC1=CCC(=O)N1C | true | CCC1CCC(C)C1C | O=C1CC=CN1 | 125.171 | 35.761 | 1.1424 | 1 | 0 |
130,503 | 4.08411 | 1.71943 | 1.21001 | 4.4783 | 72.22 | -0.2674 | -0.0638 | 0.2036 | 922.7243 | 0.093546 | -415.653578 | -415.647925 | -415.646981 | -415.683556 | 22.656 | O1N=CC2=C1N=CC=C2 | c1cnc2oncc2c1 | false | C1CCC2CCCC2C1 | c1cnc2oncc2c1 | 120.111 | 31.804 | 1.2228 | 3 | 0 |
41,379 | 2.50142 | 1.87521 | 1.77337 | 1.1362 | 69.54 | -0.23 | 0.0505 | 0.2805 | 894.0238 | 0.149935 | -439.018827 | -439.011848 | -439.010903 | -439.049968 | 28.176 | C1NC23COC12COC3 | C1OCC23CNC12CO3 | false | C1CC23CCC2(C1)CC3 | C1OCC23CNC12CO3 | 127.143 | 30.2357 | -0.8724 | 3 | 1 |
22,492 | 4.05115 | 0.97507 | 0.86241 | 0.6302 | 71.25 | -0.2271 | -0.0036 | 0.2235 | 1,343.0004 | 0.14841 | -472.347666 | -472.338674 | -472.337729 | -472.381801 | 33.338 | OCC(CNC=[NH2+])=N[O-] | [NH2+]=CNCC(CO)=N[O-] | false | CCCCC(CC)CC | 131.135 | 33.8799 | -2.7055 | 3 | 3 | |
46,804 | 3.03468 | 1.65266 | 1.30935 | 5.6004 | 68.33 | -0.2714 | 0.0339 | 0.3054 | 978.6689 | 0.137782 | -458.985023 | -458.977872 | -458.976927 | -459.016995 | 27.746 | O=C1OCC2CC(C2)O1 | O=C1OCC2CC(C2)O1 | true | CC1CCC2CC(C1)C2 | O=C1OCC2CC(C2)O1 | 128.127 | 28.945 | 0.9318 | 3 | 0 |
97,130 | 2.54845 | 1.05197 | 0.77673 | 2.9901 | 75.88 | -0.2482 | -0.0245 | 0.2237 | 1,441.288 | 0.14566 | -439.085678 | -439.076054 | -439.07511 | -439.121729 | 32.609 | CN=C1OCC1CC=O | CN=C1OCC1CC=O | true | CCCC1CCC1CC | N=C1CCO1 | 127.143 | 33.482 | 0.2501 | 3 | 0 |
111,035 | 2.73272 | 1.22179 | 0.98515 | 3.1062 | 76.03 | -0.2404 | 0.0129 | 0.2534 | 1,216.2583 | 0.133823 | -421.706458 | -421.697849 | -421.696904 | -421.740091 | 32.45 | OCC1C2CC1(O2)C#C | C#CC12CC(O1)C2CO | false | CCC1C2CC1(CC)C2 | C1C2CC1O2 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
124,091 | 5.14636 | 1.07532 | 1.02239 | 2.4577 | 66.57 | -0.267 | -0.0355 | 0.2315 | 1,144.8276 | 0.11504 | -450.07885 | -450.071711 | -450.070767 | -450.111946 | 25.156 | C1OCC1N1N=CN=N1 | c1nnn(C2COC2)n1 | false | C1CCC(C2CCC2)C1 | c1nnn(C2COC2)n1 | 126.119 | 27.673 | -0.7556 | 5 | 0 |
130,552 | 3.81798 | 1.25932 | 0.94697 | 3.1291 | 61.53 | -0.303 | -0.1146 | 0.1884 | 1,091.6504 | 0.051695 | -467.509432 | -467.502043 | -467.501099 | -467.542251 | 25.496 | O=C(C#C)C1=NON=N1 | C#CC(=O)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 123.071 | 25.2565 | -0.7195 | 5 | 0 |
16,036 | 3.51027 | 1.74675 | 1.41758 | 3.1427 | 66.83 | -0.2635 | 0.0084 | 0.2719 | 893.8424 | 0.118915 | -362.634196 | -362.626891 | -362.625947 | -362.665688 | 26.977 | CC1C2OCC12C#N | CC1C2OCC12C#N | true | CCC12CCC1C2C | C1OC2CC12 | 109.128 | 26.95 | 0.54488 | 2 | 0 |
69,864 | 2.68198 | 1.69128 | 1.20004 | 1.6876 | 83.12 | -0.217 | 0.018 | 0.235 | 1,057.5684 | 0.145718 | -364.694184 | -364.685877 | -364.684933 | -364.726506 | 33.04 | CC12CC1N1CC21C#C | C#CC12CN1C1CC12C | false | CCC12CC1C1CC12C | C1C2C1N1CC21 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
55,616 | 2.26545 | 1.07723 | 0.85409 | 3.2507 | 78.73 | -0.2524 | 0.0154 | 0.2678 | 1,390.37 | 0.119905 | -400.704017 | -400.693657 | -400.692713 | -400.741337 | 35.941 | CC(=O)NC(C#C)C#C | C#CC(C#C)NC(C)=O | false | CCC(CC)CC(C)C | 121.139 | 35.2707 | -0.2425 | 1 | 1 | |
104,779 | 2.22797 | 1.44132 | 1.06786 | 1.8083 | 84.44 | -0.2485 | 0.0758 | 0.3243 | 1,250.0647 | 0.204493 | -388.25976 | -388.250184 | -388.24924 | -388.293829 | 36.76 | CCC1(CC)CC2OC12 | CCC1(CC)CC2OC21 | false | CCC1(CC)CC2CC21 | C1CC2OC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
41,004 | 2.99248 | 1.98786 | 1.47268 | 1.7109 | 83.16 | -0.2223 | 0.0807 | 0.303 | 942.5472 | 0.174049 | -365.914193 | -365.907686 | -365.906741 | -365.94459 | 28.27 | C1CC23C1CC1C2CN31 | C1CC23C1CC1C2CN13 | false | C1CC23C1CC1C2CC13 | C1CC23C1CC1C2CN13 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
118,436 | 2.13757 | 1.29312 | 0.91091 | 4.8869 | 76.23 | -0.2356 | 0.0513 | 0.2869 | 1,345.4644 | 0.182155 | -457.58101 | -457.570539 | -457.569595 | -457.61711 | 37.913 | CCN(CCO)C(N)=O | CCN(CCO)C(N)=O | true | CCCC(CC)C(C)C | 132.163 | 33.9162 | -0.6207 | 2 | 2 | |
123,660 | 4.003 | 1.6867 | 1.30794 | 3.4522 | 74.17 | -0.1997 | 0.0364 | 0.2361 | 938.3778 | 0.128751 | -396.923036 | -396.916739 | -396.915794 | -396.953579 | 25.897 | C1C2NC3=CC=NN3C12 | c1cc2n(n1)C1CC1N2 | false | C1CC2CC3CC3C2C1 | c1cc2n(n1)C1CC1N2 | 121.143 | 33.2917 | 0.622 | 3 | 1 |
98,218 | 2.25238 | 1.12746 | 0.95632 | 1.3857 | 79.89 | -0.244 | -0.0419 | 0.2021 | 1,383.9448 | 0.178287 | -424.278385 | -424.267338 | -424.266394 | -424.315334 | 38.63 | CCC(=O)C(C)C(C)=O | CCC(=O)C(C)C(C)=O | true | CCC(C)C(C)C(C)C | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
117,658 | 2.70366 | 0.92825 | 0.82177 | 2.259 | 85.47 | -0.2533 | 0.0635 | 0.3168 | 1,579.188 | 0.225729 | -426.640328 | -426.62871 | -426.627766 | -426.676576 | 43.485 | CCCC(C)(O)C(C)O | CCCC(C)(O)C(C)O | true | CCCC(C)(C)C(C)C | 132.203 | 37.2126 | 0.9183 | 2 | 2 | |
59,173 | 2.46638 | 1.35809 | 1.08855 | 1.4776 | 82.03 | -0.2271 | 0.0731 | 0.3003 | 1,228.6569 | 0.193031 | -404.298851 | -404.289021 | -404.288076 | -404.333354 | 36.793 | CC(O)C1C2CC(C)N12 | CC(O)C1C2CC(C)N21 | false | CC(C)C1C2CC(C)C21 | C1CN2CC12 | 127.187 | 35.1748 | 0.2122 | 2 | 1 |
111,123 | 3.49748 | 1.33018 | 1.21923 | 2.6943 | 74.99 | -0.2259 | 0.0746 | 0.3005 | 1,092.1705 | 0.16134 | -419.109984 | -419.102501 | -419.101557 | -419.142038 | 29.751 | COC1C2NC1C1NC21 | COC1C2NC1C1NC12 | false | CCC1C2CC1C1CC21 | C1C2NC1C1NC21 | 126.159 | 32.2204 | -1.3042 | 3 | 2 |
114,448 | 4.55952 | 1.14631 | 1.07855 | 1.3492 | 82.36 | -0.2346 | 0.0987 | 0.3333 | 1,215.2781 | 0.184181 | -387.054577 | -387.046897 | -387.045953 | -387.086772 | 30.842 | CCC1OC2C3CC2C13 | CCC1OC2C3CC2C13 | true | CCC1CC2C3CC2C13 | C1OC2C3CC2C13 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
97,141 | 4.51617 | 1.00497 | 0.91615 | 2.4411 | 79.34 | -0.2415 | 0.0305 | 0.272 | 1,326.2697 | 0.159881 | -419.195318 | -419.186557 | -419.185613 | -419.229874 | 31.961 | CN=C1CC2(CN2)CO1 | CN=C1CC2(CN2)CO1 | true | CCC1CCC2(CC2)C1 | N=C1CC2(CN2)CO1 | 126.159 | 34.6617 | -0.223 | 3 | 1 |
103,682 | 3.60013 | 0.87129 | 0.83103 | 4.4619 | 85.13 | -0.2377 | 0.0295 | 0.2672 | 1,501.053 | 0.193051 | -404.369783 | -404.359663 | -404.358718 | -404.405859 | 36.457 | CCC1(C)CN(C1)C=O | CCC1(C)CN(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CNC1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
103,713 | 2.90214 | 1.16209 | 0.97565 | 3.5862 | 77.72 | -0.2593 | 0.0308 | 0.29 | 1,268.1028 | 0.157534 | -419.205391 | -419.195365 | -419.194421 | -419.239901 | 37.153 | CCC1(O)CC1(N)C#N | CCC1(O)CC1(N)C#N | true | CCC1(C)CC1(C)CC | C1CC1 | 126.159 | 32.3892 | -0.24772 | 3 | 2 |
132,374 | 2.00914 | 1.86633 | 0.96842 | 4.9141 | 68.98 | -0.2265 | 0.005 | 0.2315 | 1,111.7286 | 0.103022 | -474.239378 | -474.231804 | -474.23086 | -474.271125 | 29.604 | NC1=CC(N)=NC(F)=N1 | Nc1cc(N)nc(F)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 128.11 | 30.8148 | -0.2199 | 4 | 2 |
123,568 | 3.2114 | 1.48171 | 1.10578 | 4.692 | 74.69 | -0.2381 | -0.0692 | 0.1689 | 1,032.4089 | 0.101787 | -432.846765 | -432.839522 | -432.838578 | -432.878837 | 26.794 | C1C2CC3=C(ON=N3)N12 | C1c2nnoc2N2CC12 | false | C1CC2CC3CC3C2C1 | C1c2nnoc2N2CC12 | 123.115 | 29.136 | -0.1857 | 4 | 0 |
78,967 | 3.02726 | 1.94696 | 1.71225 | 1.8487 | 79.27 | -0.2243 | 0.0888 | 0.3131 | 897.6983 | 0.17508 | -365.987336 | -365.980956 | -365.980012 | -366.017614 | 27.795 | CC1C2C3C4C1CC2N34 | CC1C2CC3C1C1C2N31 | false | CC1C2CC3C1C1C2C31 | C1C2CC3C1C1C2N31 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
8,374 | 5.10853 | 1.28963 | 1.17833 | 2.4662 | 65.7 | -0.2457 | -0.0289 | 0.2168 | 1,028.944 | 0.127715 | -383.731785 | -383.723995 | -383.723051 | -383.764178 | 28.956 | CC1OC11CC(=O)C1 | CC1OC12CC(=O)C2 | false | CC1CC2(C1)CC2C | O=C1CC2(CO2)C1 | 112.128 | 27.519 | 0.5068 | 2 | 0 |
41,119 | 3.663 | 2.0152 | 1.62367 | 0.6935 | 66.95 | -0.2488 | -0.0236 | 0.2252 | 809.4552 | 0.114882 | -416.71641 | -416.710611 | -416.709667 | -416.746245 | 24.271 | C1OC2C3C4N3C=NC124 | C1=NC23COC2C2C3N12 | false | C1CC23CCC2C2C1C23 | C1=NC23COC2C2C3N12 | 122.127 | 30.378 | -0.7677 | 3 | 0 |
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