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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
13,541 | 2.79964 | 1.75636 | 1.21318 | 4.1913 | 72.65 | -0.2467 | 0.0301 | 0.2768 | 1,028.0451 | 0.152546 | -343.970808 | -343.962001 | -343.961057 | -344.004209 | 31.786 | CC(C#N)N1CC1C | CC(C#N)N1CC1C | true | CCC(C)C1CC1C | C1CN1 | 110.16 | 31.243 | 0.60258 | 2 | 0 |
132,276 | 2.02394 | 1.7855 | 0.95427 | 6.7247 | 67.8 | -0.2446 | -0.0515 | 0.1931 | 1,131.7406 | 0.101335 | -478.056676 | -478.049057 | -478.048113 | -478.089177 | 28.08 | CC1=CC(F)=NC(=O)N1 | Cc1cc(F)nc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1nccc[nH]1 | 128.106 | 29.5527 | 0.21742 | 2 | 1 |
112,747 | 2.26193 | 1.30922 | 0.99361 | 1.7205 | 82.64 | -0.2402 | 0.0692 | 0.3093 | 1,317.2417 | 0.193071 | -404.314014 | -404.304336 | -404.303392 | -404.348694 | 36.089 | CCC1OC(C)C11CN1 | CCC1OC(C)C12CN2 | false | CCC1CC(C)C12CC2 | C1NC12COC2 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
15,000 | 4.22982 | 1.40407 | 1.13137 | 0.2079 | 71.68 | -0.2326 | 0.0923 | 0.3249 | 1,098.2556 | 0.17817 | -386.144637 | -386.136596 | -386.135652 | -386.177027 | 30.381 | CCC1COCCO1 | CCC1COCCO1 | true | CCC1CCCCC1 | C1COCCO1 | 116.16 | 30.85 | 0.8118 | 2 | 0 |
123,444 | 5.26557 | 0.96216 | 0.84228 | 1.7394 | 78.43 | -0.2393 | 0.0202 | 0.2595 | 1,347.0473 | 0.150835 | -398.115728 | -398.107949 | -398.107005 | -398.149058 | 28.974 | C(C1CN1)N1C=CC=N1 | c1cnn(CC2CN2)c1 | false | C1CCC(CC2CC2)C1 | c1cnn(CC2CN2)c1 | 123.159 | 34.0177 | -0.1451 | 3 | 1 |
73,580 | 2.26515 | 2.16195 | 1.58497 | 2.7449 | 70.29 | -0.2217 | 0.0741 | 0.2958 | 921.0172 | 0.14871 | -439.034308 | -439.026949 | -439.026005 | -439.06574 | 29.361 | CC12OCOC1C1NC21 | CC12OCOC1C1NC12 | false | CC12CCCC1C1CC12 | C1OC2C3NC3C2O1 | 127.143 | 29.9417 | -0.528 | 3 | 1 |
31,323 | 2.51546 | 1.33238 | 0.92022 | 2.6303 | 75.52 | -0.2596 | -0.0659 | 0.1937 | 1,242.079 | 0.124348 | -437.936975 | -437.928636 | -437.927692 | -437.970855 | 29.458 | CCC1=C(OC=N1)C=O | CCc1ncoc1C=O | false | CCC1CCCC1CC | c1cocn1 | 125.127 | 31.2685 | 1.0495 | 3 | 0 |
108,301 | 2.91754 | 1.29706 | 1.04701 | 4.3922 | 68.76 | -0.2345 | -0.0353 | 0.1993 | 1,142.326 | 0.134455 | -458.927951 | -458.919491 | -458.918547 | -458.961591 | 31.011 | OCC12COC1C(=O)C2 | O=C1CC2(CO)COC12 | false | CCC12CCC1C(C)C2 | O=C1CC2COC12 | 128.127 | 28.8828 | -0.6633 | 3 | 1 |
110,431 | 2.69844 | 1.60741 | 1.22958 | 2.7541 | 75.3 | -0.2124 | 0.0026 | 0.215 | 1,058.029 | 0.14725 | -401.895173 | -401.88735 | -401.886405 | -401.927775 | 30.249 | CCN1C2C3C2C(=O)C13 | CCN1C2C(=O)C3C2C31 | false | CCC1C2C(C)C3C1C23 | O=C1C2NC3C1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
29,383 | 3.7993 | 0.99358 | 0.79225 | 1.5202 | 77.19 | -0.1918 | 0.0258 | 0.2176 | 1,378.9225 | 0.123629 | -400.735873 | -400.727152 | -400.726208 | -400.769843 | 32.454 | NC1=COC(CC#C)=C1 | C#CCc1cc(N)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 121.139 | 35.6574 | 1.0375 | 2 | 1 |
4,989 | 3.41755 | 2.36642 | 1.39824 | 0.333 | 63.29 | -0.218 | -0.0141 | 0.2039 | 810.5025 | 0.097891 | -398.671774 | -398.66546 | -398.664516 | -398.701938 | 24.823 | OC1=CC=CN=C1O | Oc1cccnc1O | false | CC1CCCCC1C | c1ccncc1 | 111.1 | 27.5666 | 0.4928 | 3 | 2 |
14,259 | 4.06181 | 1.79733 | 1.60188 | 1.6613 | 61.82 | -0.2654 | 0.0166 | 0.282 | 823.4852 | 0.119878 | -399.776813 | -399.770131 | -399.769187 | -399.807749 | 25.839 | OC1CC2C1OC2=N | N=C1OC2C(O)CC12 | false | CC1CC2C(C)CC12 | N=C1OC2CCC12 | 113.116 | 26.7135 | -0.25673 | 3 | 2 |
70,489 | 3.33306 | 1.01472 | 0.90805 | 2.1131 | 75.24 | -0.2542 | 0.0243 | 0.2786 | 1,323.0641 | 0.146574 | -439.045621 | -439.036833 | -439.035889 | -439.080029 | 32.433 | OC12CC1CC2OC=N | N=COC1CC2CC21O | false | CCCC1CC2CC12C | C1CC2CC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
11,710 | 5.55057 | 1.4222 | 1.28112 | 1.877 | 73.14 | -0.2292 | 0.0198 | 0.249 | 973.2417 | 0.128606 | -346.530934 | -346.523296 | -346.522351 | -346.562475 | 29.371 | CC1OC2(CC12)C#C | C#CC12CC1C(C)O2 | false | CCC12CC(C)C1C2 | C1OC2CC12 | 108.14 | 30.218 | 0.797 | 1 | 0 |
106,671 | 2.53232 | 1.27237 | 1.01159 | 2.398 | 79.21 | -0.2329 | 0.0662 | 0.2992 | 1,273.4624 | 0.180339 | -424.191667 | -424.181853 | -424.180908 | -424.226246 | 36.582 | CC1OC2(CO)CC12C | CC1OC2(CO)CC12C | true | CCC12CC(C)C1(C)C2 | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
109,366 | 2.62939 | 1.49748 | 0.99609 | 2.0439 | 72.73 | -0.2296 | -0.0409 | 0.1887 | 1,171.7718 | 0.137417 | -455.190833 | -455.182321 | -455.181377 | -455.224243 | 30.845 | CNC1=NCCOC1=O | CNC1=NCCOC1=O | true | CCC1CCCCC1C | O=C1C=NCCO1 | 128.131 | 32.3207 | -0.8389 | 4 | 1 |
37,764 | 2.89521 | 2.16087 | 2.04634 | 0.1618 | 81.18 | -0.2267 | 0.0154 | 0.2421 | 819.1752 | 0.163713 | -348.715368 | -348.709701 | -348.708757 | -348.744863 | 25.91 | C1C2C3C=CC4C1C2C34 | C1=CC2C3CC4C1C2C43 | false | C1CC2C3CC4C1C2C43 | C1=CC2C3CC4C1C2C43 | 118.179 | 34.697 | 1.6843 | 0 | 0 |
43,667 | 5.2105 | 0.80223 | 0.73529 | 2.9569 | 77.03 | -0.2401 | -0.0208 | 0.2193 | 1,529.4506 | 0.157119 | -423.006236 | -422.997486 | -422.996542 | -423.040731 | 32.654 | O=C1CC(C1)OC1CC1 | O=C1CC(OC2CC2)C1 | false | CC1CC(CC2CC2)C1 | O=C1CC(OC2CC2)C1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
7,131 | 7.52875 | 0.85902 | 0.77847 | 3.5999 | 64.99 | -0.2415 | -0.0128 | 0.2287 | 1,393.9195 | 0.129315 | -417.077518 | -417.068243 | -417.067299 | -417.113141 | 31.005 | OCCC(=O)NC=N | N=CNC(=O)CCO | false | CCCC(C)CCC | 116.12 | 28.6292 | -0.90793 | 3 | 3 | |
15,415 | 4.54852 | 0.90799 | 0.80756 | 2.4395 | 66.4 | -0.2516 | -0.0306 | 0.221 | 1,368.1623 | 0.140903 | -400.971521 | -400.962756 | -400.961812 | -401.005789 | 30.609 | OCCC1NC1C=O | O=CC1NC1CCO | false | CCCC1CC1CC | C1CN1 | 115.132 | 28.4785 | -1.0919 | 3 | 2 |
11,769 | 4.4855 | 1.67761 | 1.52803 | 4.33 | 72.45 | -0.3017 | 0.0288 | 0.3305 | 869.8037 | 0.145558 | -326.74046 | -326.734002 | -326.733057 | -326.770857 | 25.961 | N#CC12CC(C1)CC2 | N#CC12CCC(C1)C2 | false | CCC12CCC(C1)C2 | C1CC2CC1C2 | 107.156 | 30.004 | 1.70018 | 1 | 0 |
127,160 | 4.41554 | 1.1017 | 0.88663 | 3.4206 | 74.27 | -0.2343 | -0.0341 | 0.2002 | 1,225.0065 | 0.112243 | -450.10247 | -450.093984 | -450.09304 | -450.136556 | 29.646 | CN(C=N)C1=CN=NO1 | CN(C=N)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 126.119 | 31.4847 | 0.11287 | 4 | 1 |
44,853 | 3.25862 | 1.64385 | 1.4762 | 1.8757 | 69.89 | -0.2407 | -0.0187 | 0.2221 | 918.217 | 0.138597 | -421.838423 | -421.832052 | -421.831108 | -421.869049 | 26.614 | O=C1CC2CC1C1OC21 | O=C1CC2CC1C1OC21 | true | CC1CC2CC1C1CC21 | O=C1CC2CC1C1OC21 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
54,582 | 3.70921 | 1.38459 | 1.17141 | 14.2083 | 70.14 | -0.1723 | -0.0155 | 0.1568 | 1,030.8997 | 0.125731 | -437.79076 | -437.783556 | -437.782611 | -437.822858 | 27.756 | [O-]C(=O)C12CC3[NH2+]C1C23 | O=C([O-])C12CC3[NH2+]C1C32 | false | CC(C)C12CC3CC1C32 | C1C2[NH2+]C3C1C23 | 125.127 | 25.0484 | -2.9296 | 2 | 1 |
113,418 | 4.58355 | 0.82345 | 0.77343 | 2.6727 | 80.84 | -0.2406 | -0.0244 | 0.2162 | 1,525.816 | 0.1691 | -403.135514 | -403.126287 | -403.125343 | -403.170265 | 34.422 | CCC1NC11CC(=O)C1 | CCC1NC12CC(=O)C2 | false | CCC1CC12CC(C)C2 | O=C1CC2(CN2)C1 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
61,306 | 5.25249 | 0.70001 | 0.65557 | 4.2441 | 84.61 | -0.2349 | 0.0236 | 0.2585 | 1,716.1456 | 0.181823 | -383.251677 | -383.241842 | -383.240898 | -383.287064 | 35.66 | CN(CC#N)CC1CC1 | CN(CC#N)CC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 124.187 | 35.834 | 0.85178 | 2 | 0 |
5,949 | 4.03554 | 1.2421 | 1.20406 | 4.8066 | 68.49 | -0.2466 | 0.0318 | 0.2784 | 1,076.1283 | 0.162896 | -402.22415 | -402.214259 | -402.213315 | -402.258458 | 35.249 | CC(C)(CO)NC=O | CC(C)(CO)NC=O | true | CCCC(C)(C)CC | 117.148 | 30.3645 | -0.4967 | 2 | 2 | |
44,199 | 4.08403 | 1.161 | 1.1167 | 2.9429 | 78.34 | -0.2544 | 0.0189 | 0.2733 | 1,150.4244 | 0.148267 | -401.905182 | -401.897585 | -401.896641 | -401.937499 | 29.678 | N=C1OC2C1C21CCC1 | N=C1OC2C1C21CCC1 | true | CC1CC2C1C21CCC1 | N=C1OC2C1C21CCC1 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
72,593 | 2.25564 | 1.63705 | 1.45192 | 3.9145 | 77.8 | -0.2304 | 0.0232 | 0.2536 | 1,042.1925 | 0.158118 | -419.187512 | -419.178611 | -419.177667 | -419.220507 | 33.966 | CC12COC1(C)C(=N)N2 | CC12COC1(C)C(=N)N2 | true | CC1CC2(C)CCC12C | N=C1NC2COC12 | 126.159 | 33.6244 | 0.11447 | 2 | 2 |
67,948 | 2.35836 | 1.80418 | 1.29401 | 3.6489 | 76.77 | -0.2412 | 0.0037 | 0.2449 | 1,026.0246 | 0.148616 | -401.990285 | -401.982447 | -401.981503 | -402.022388 | 30.835 | CC12NC(=O)C1CC=C2 | CC12C=CCC1C(=O)N2 | false | CC1CC2(C)CCCC12 | O=C1NC2C=CCC12 | 123.155 | 33.7947 | 0.451 | 1 | 1 |
61,904 | 3.58317 | 0.88888 | 0.75266 | 3.3441 | 73.14 | -0.2549 | -0.0262 | 0.2287 | 1,469.8004 | 0.143716 | -439.104901 | -439.094526 | -439.093582 | -439.142647 | 35.505 | CC(OCC#N)C(C)=O | CC(=O)C(C)OCC#N | false | CCCCC(C)C(C)C | 127.143 | 31.708 | 0.50408 | 3 | 0 | |
97,754 | 4.28227 | 0.66086 | 0.63739 | 3.2338 | 84.72 | -0.2583 | 0.0169 | 0.2752 | 1,818.9559 | 0.146505 | -401.925757 | -401.916315 | -401.915371 | -401.962797 | 33.229 | CCC#CC1CC(=N)O1 | CCC#CC1CC(=N)O1 | true | CCCCC1CC(C)C1 | N=C1CCO1 | 123.155 | 35.2837 | 1.16597 | 2 | 1 |
14,491 | 3.68198 | 2.04041 | 1.56013 | 1.6618 | 75.04 | -0.229 | 0.0296 | 0.2586 | 851.2549 | 0.141719 | -326.605629 | -326.598258 | -326.597314 | -326.636776 | 29.094 | CC1(C#C)C2CN1C2 | C#CC1(C)C2CN1C2 | false | CCC1(C)C2CC1C2 | C1C2CN1C2 | 107.156 | 32.301 | 0.3237 | 1 | 0 |
97,401 | 6.50188 | 0.597 | 0.58224 | 2.9271 | 89.22 | -0.2419 | 0.0301 | 0.272 | 2,008.8753 | 0.192356 | -404.340673 | -404.330526 | -404.329582 | -404.37714 | 36.437 | CN=COC1CC(C)C1 | CN=COC1CC(C)C1 | true | CCCCC1CC(C)C1 | C1CCC1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
81,024 | 2.19819 | 1.74949 | 1.52648 | 2.3753 | 77.67 | -0.2383 | 0.068 | 0.3063 | 1,022.2421 | 0.183618 | -424.218086 | -424.209691 | -424.208747 | -424.250327 | 33.472 | CC12CC(COC1)C2O | CC12COCC(C1)C2O | false | CC1C2CCCC1(C)C2 | C1OCC2CC1C2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
38,876 | 2.72792 | 2.1297 | 1.9099 | 2.1207 | 71.45 | -0.2511 | 0.0841 | 0.3353 | 841.3244 | 0.164899 | -423.039306 | -423.033514 | -423.03257 | -423.069056 | 25.922 | C1C2CCC3OC2OC13 | C1CC2OC3OC2CC13 | false | C1CC2CC3CC2CC13 | C1CC2OC3OC2CC13 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
96,359 | 2.18331 | 1.62491 | 1.09374 | 0.2119 | 91.94 | -0.2576 | 0.0851 | 0.3427 | 1,234.8355 | 0.231513 | -352.374106 | -352.365321 | -352.364377 | -352.406871 | 36.161 | CC1CCCCC11CC1 | CC1CCCCC12CC2 | false | CC1CCCCC12CC2 | C1CCC2(CC1)CC2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
2,012 | 5.18386 | 1.99081 | 1.91531 | 0.2264 | 71.65 | -0.2866 | 0.0912 | 0.3778 | 784.7641 | 0.172823 | -273.743311 | -273.736471 | -273.735527 | -273.774027 | 26.71 | CCC12CC(C1)C2 | CCC12CC(C1)C2 | true | CCC12CC(C1)C2 | C1C2CC1C2 | 96.173 | 30.065 | 2.1965 | 0 | 0 |
67,214 | 2.72805 | 1.7217 | 1.32593 | 0.9575 | 67.3 | -0.2289 | 0.0694 | 0.2983 | 982.5724 | 0.133851 | -458.880406 | -458.872353 | -458.871409 | -458.912278 | 32.174 | CC1(O)C2C3OC1C23O | CC1(O)C2OC3C1C32O | false | CC1(C)C2CC3C1C32C | C1C2OC3C1C23 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
58,103 | 2.14022 | 1.1716 | 1.11998 | 2.6423 | 84.16 | -0.2506 | 0.0651 | 0.3157 | 1,332.8319 | 0.225221 | -426.631337 | -426.619688 | -426.618744 | -426.666842 | 44.506 | CC(O)C(C)(C)C(C)O | CC(O)C(C)(C)C(C)O | true | CC(C)C(C)(C)C(C)C | 132.203 | 37.1426 | 0.7742 | 2 | 2 | |
82,329 | 2.5843 | 1.73697 | 1.28419 | 2.5929 | 73.89 | -0.2346 | 0.0673 | 0.3019 | 1,019.9799 | 0.162018 | -419.161348 | -419.153724 | -419.15278 | -419.193404 | 30.759 | OC1C2NC2CC11CN1 | OC1C2NC2CC12CN2 | false | CC1C2CC2CC12CC2 | C1NC12CC1NC1C2 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
18,071 | 4.94676 | 1.22414 | 1.17712 | 3.0024 | 68.75 | -0.247 | -0.0227 | 0.2243 | 1,055.0094 | 0.141443 | -363.815842 | -363.808288 | -363.807343 | -363.848721 | 27.621 | O=CCN1C2CCC12 | O=CCN1C2CCC21 | false | CCCC1C2CCC12 | C1CC2NC12 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
76,247 | 2.09294 | 1.44967 | 1.01365 | 5.3314 | 75.33 | -0.2566 | -0.0481 | 0.2086 | 1,208.7069 | 0.133586 | -418.011046 | -418.001708 | -418.000763 | -418.045492 | 33.029 | CC1N(C)C(C#N)C1=O | CC1C(=O)C(C#N)N1C | false | CCC1C(C)C(C)C1C | O=C1CNC1 | 124.143 | 31.633 | -0.21842 | 3 | 0 |
122,236 | 2.73321 | 0.81871 | 0.6991 | 4.0655 | 87.43 | -0.2822 | 0.0377 | 0.3199 | 1,713.1403 | 0.193331 | -367.229825 | -367.219602 | -367.218658 | -367.265828 | 37.053 | CCCCC1(CC1)C#N | CCCCC1(C#N)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 123.199 | 36.805 | 2.48038 | 1 | 0 |
77,625 | 2.13358 | 1.42803 | 1.28156 | 3.7544 | 82.29 | -0.2323 | 0.0171 | 0.2493 | 1,134.9906 | 0.159233 | -382.052886 | -382.043799 | -382.042855 | -382.086331 | 33.998 | CC1C2(C)NCC12C#N | CC1C2(C#N)CNC12C | false | CCC12CCC1(C)C2C | C1NC2CC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
33,993 | 3.38088 | 1.39822 | 1.18514 | 1.8819 | 76.12 | -0.2429 | 0.02 | 0.2628 | 1,051.2194 | 0.124453 | -400.706355 | -400.698671 | -400.697727 | -400.738566 | 29.683 | C#CC12CC1CN=CO2 | C#CC12CC1CN=CO2 | true | CCC12CCCCC1C2 | C1=NCC2CC2O1 | 121.139 | 34.115 | 0.4368 | 2 | 0 |
133,547 | 2.01035 | 1.80802 | 1.25509 | 3.9558 | 55.57 | -0.2679 | -0.034 | 0.234 | 989.3206 | 0.095813 | -568.194009 | -568.185752 | -568.184808 | -568.227324 | 29.849 | FC(F)(F)C1(CC1)C=O | O=CC1(C(F)(F)F)CC1 | false | CCC1(C(C)(C)C)CC1 | C1CC1 | 138.088 | 23.786 | 1.5278 | 1 | 0 |
21,983 | 5.6456 | 1.76332 | 1.34365 | 6.6421 | 51.63 | -0.2917 | -0.086 | 0.2057 | 799.3183 | 0.062384 | -446.705594 | -446.699678 | -446.698733 | -446.73666 | 20.44 | O=N(=O)C1=NNC=N1 | O=[N+]([O-])c1nc[nH]n1 | false | CC(C)C1CCCC1 | c1nc[nH]n1 | 114.064 | 23.0371 | -0.2871 | 4 | 1 |
92,502 | 2.44719 | 1.61776 | 1.41237 | 1.0447 | 77.47 | -0.2458 | 0.0779 | 0.3237 | 1,062.0987 | 0.182509 | -424.22883 | -424.220293 | -424.219349 | -424.261498 | 33.465 | CC1CC2OCC2(C)O1 | CC1CC2OCC2(C)O1 | true | CC1CC2CCC2(C)C1 | C1CC2OCC2O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
129,248 | 3.47988 | 1.61727 | 1.11188 | 4.4294 | 70.63 | -0.243 | -0.0066 | 0.2364 | 999.1845 | 0.105228 | -432.891813 | -432.885316 | -432.884372 | -432.922768 | 25.116 | N=C1OCC2=C1C=NN2 | N=C1OCc2[nH]ncc21 | false | CC1CCC2CCCC12 | N=C1OCc2[nH]ncc21 | 123.115 | 30.2054 | 0.26527 | 3 | 2 |
46,669 | 2.84466 | 1.79439 | 1.34877 | 3.7463 | 73.35 | -0.234 | -0.0292 | 0.2048 | 954.5518 | 0.138418 | -417.915297 | -417.908511 | -417.907567 | -417.946427 | 27.579 | O=C1CNC2C3CC12N3 | O=C1CNC2C3CC12N3 | true | CC1CCC2C3CC12C3 | O=C1CNC2C3CC12N3 | 124.143 | 31.0694 | -1.3584 | 3 | 2 |
128,080 | 4.482 | 1.12971 | 0.90746 | 1.4993 | 69.78 | -0.2669 | -0.0396 | 0.2273 | 1,224.0511 | 0.11415 | -450.162339 | -450.154196 | -450.153252 | -450.196001 | 28.4 | CNC(=O)N1C=CN=N1 | CNC(=O)n1ccnn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 126.119 | 29.8757 | -0.5344 | 4 | 1 |
86,640 | 2.28016 | 1.39369 | 0.96711 | 4.0359 | 73.34 | -0.2467 | -0.0259 | 0.2208 | 1,229.5495 | 0.147596 | -439.150593 | -439.141787 | -439.140843 | -439.184852 | 32.045 | CC1CC(C=O)C(=O)N1 | CC1CC(C=O)C(=O)N1 | true | CCC1CC(C)CC1C | O=C1CCCN1 | 127.143 | 31.7757 | -0.2901 | 2 | 1 |
110,895 | 2.97005 | 1.4302 | 1.16807 | 3.9371 | 74.86 | -0.2438 | -0.0188 | 0.225 | 1,094.1055 | 0.161419 | -423.03044 | -423.022835 | -423.02189 | -423.062493 | 30.252 | OCC1C2CC(C2)C1=O | O=C1C2CC(C2)C1CO | false | CCC1C2CC(C2)C1C | O=C1CC2CC1C2 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
67,329 | 3.34245 | 1.32876 | 1.12844 | 3.5309 | 77.44 | -0.2325 | -0.0259 | 0.2067 | 1,109.0391 | 0.14661 | -401.861361 | -401.85341 | -401.852465 | -401.893977 | 30.329 | CC12C3CN1C3C2C=O | CC12C(C=O)C3C1CN32 | false | CCC1C2C3CC2C13C | C1C2C3CN2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
98,287 | 2.58836 | 1.04988 | 0.89623 | 2.4277 | 83.14 | -0.2359 | -0.0082 | 0.2276 | 1,434.0391 | 0.191402 | -404.341973 | -404.331473 | -404.330529 | -404.378415 | 37.58 | CCC(=O)C(C)N1CC1 | CCC(=O)C(C)N1CC1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
128,661 | 2.38356 | 1.49529 | 0.93153 | 1.1391 | 74.28 | -0.1918 | 0.0148 | 0.2066 | 1,238.2988 | 0.136462 | -451.320164 | -451.310801 | -451.309857 | -451.35465 | 32.747 | COC1=NN(C)N=C1N | COc1nn(C)nc1N | false | CCC1CC(C)CC1C | c1cn[nH]n1 | 128.135 | 31.9674 | -0.5941 | 5 | 1 |
73,642 | 2.3702 | 1.67597 | 1.4608 | 3.7496 | 71.58 | -0.2453 | 0.0301 | 0.2753 | 996.0981 | 0.148774 | -439.116662 | -439.108646 | -439.107702 | -439.149012 | 30.614 | CC12COCC1NC2=O | CC12COCC1NC2=O | true | CC1CC2CCCC12C | O=C1NC2COCC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
22,327 | 2.41682 | 1.38697 | 0.88643 | 5.3706 | 79.48 | -0.203 | -0.048 | 0.155 | 1,226.0736 | 0.112461 | -453.941524 | -453.93319 | -453.932245 | -453.97442 | 31.488 | NC1=CC(=NO)C(=O)C1 | NC1=CC(=NO)C(=O)C1 | true | CCC1CC(C)CC1C | N=C1C=CCC1=O | 126.115 | 31.1159 | -0.368 | 4 | 2 |
123,338 | 6.95113 | 0.71548 | 0.6816 | 4.2114 | 77.16 | -0.255 | -0.0049 | 0.2501 | 1,577.8157 | 0.124897 | -396.897147 | -396.888741 | -396.887797 | -396.93147 | 30.164 | C#CCCC1=CN=NN1 | C#CCCc1cnn[nH]1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 121.143 | 33.5367 | 0.3705 | 2 | 1 |
95,715 | 2.80293 | 1.23894 | 0.95831 | 2.7803 | 71.58 | -0.2361 | -0.0199 | 0.2161 | 1,228.3226 | 0.159414 | -460.178101 | -460.169441 | -460.168497 | -460.211711 | 32.706 | OC1CCC(=O)COC1 | O=C1CCC(O)COC1 | false | CC1CCCC(C)CC1 | O=C1CCCCOC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
116,950 | 5.68935 | 0.45769 | 0.43705 | 0.7652 | 84.84 | -0.2454 | 0.057 | 0.3025 | 2,470.542 | 0.179428 | -424.197705 | -424.186285 | -424.185341 | -424.23608 | 39.53 | CC(O)CC#CCCO | CC(O)CC#CCCO | true | CCCCCCC(C)C | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
36,805 | 7.69621 | 0.48158 | 0.47279 | 4.3612 | 84.99 | -0.2464 | 0.0235 | 0.2699 | 2,279.3185 | 0.182513 | -383.257517 | -383.247502 | -383.246558 | -383.294034 | 35.365 | N#CCNCCC1CC1 | N#CCNCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 124.187 | 35.8237 | 0.89968 | 2 | 1 |
18,552 | 3.73241 | 2.02204 | 1.65201 | 2.783 | 68.35 | -0.2593 | 0.0293 | 0.2886 | 826.6563 | 0.145123 | -363.885804 | -363.879297 | -363.878353 | -363.916443 | 25.698 | N=C1OC2CCCC12 | N=C1OC2CCCC12 | true | CC1CC2CCCC12 | N=C1OC2CCCC12 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
48,959 | 3.16943 | 1.65505 | 1.40987 | 3.5824 | 72.4 | -0.2304 | -0.0359 | 0.1945 | 943.8608 | 0.138224 | -417.944625 | -417.937784 | -417.936839 | -417.976082 | 27.244 | O=CC12NC3CC1NC23 | O=CC12NC3CC1NC32 | false | CCC12CC3CC1CC32 | C1C2NC3C1NC23 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
29,073 | 2.67774 | 1.73515 | 1.05289 | 2.5525 | 84.12 | -0.2175 | -0.066 | 0.1515 | 1,064.3715 | 0.115733 | -416.840842 | -416.833671 | -416.832727 | -416.873083 | 27.714 | OC1=NC=CC=CC1=N | N=c1ccccnc1O | false | CC1CCCCCC1C | N=c1ccccnc1 | 122.127 | 31.7565 | 0.26667 | 3 | 2 |
54,806 | 2.54476 | 1.65251 | 1.13445 | 2.5016 | 65.9 | -0.2428 | -0.0341 | 0.2087 | 1,035.5184 | 0.112525 | -453.941759 | -453.933734 | -453.93279 | -453.97479 | 29.828 | NC(=O)C1C2NC2C1=O | NC(=O)C1C(=O)C2NC21 | false | CC(C)C1C(C)C2CC21 | O=C1CC2NC12 | 126.115 | 28.4031 | -1.989 | 3 | 2 |
65,954 | 2.26759 | 1.46677 | 1.36982 | 1.0097 | 81.77 | -0.2519 | 0.0311 | 0.283 | 1,088.1089 | 0.156891 | -385.827628 | -385.81847 | -385.817526 | -385.861233 | 35.288 | OC1(CCC11CC1)C#C | C#CC1(O)CCC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CC2 | 122.167 | 34.6838 | 0.9247 | 1 | 1 |
83,083 | 2.47159 | 1.72452 | 1.5452 | 2.4613 | 72.35 | -0.228 | -0.0188 | 0.2092 | 941.1964 | 0.137405 | -421.833989 | -421.826751 | -421.825807 | -421.865312 | 29.202 | OC1C2CC=CC1C2=O | O=C1C2C=CCC1C2O | false | CC1C2CCCC1C2C | O=C1C2C=CCC1C2 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
120,853 | 3.03661 | 0.72316 | 0.63044 | 1.0548 | 84.68 | -0.2418 | 0.0903 | 0.332 | 1,878.8816 | 0.203075 | -425.391968 | -425.381081 | -425.380137 | -425.429314 | 38.094 | CCOC1CC1COC | CCOC1CC1COC | true | CCCC1CC1CCC | C1CC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
17,177 | 4.11644 | 1.82479 | 1.57816 | 0.5853 | 63.9 | -0.2428 | 0.0537 | 0.2965 | 851.7219 | 0.12871 | -383.62738 | -383.620377 | -383.619433 | -383.658723 | 26.735 | CCC12OC3C1OC23 | CCC12OC3C1OC32 | false | CCC12CC3C1CC32 | O1C2C3OC2C13 | 112.128 | 26.556 | 0.315 | 2 | 0 |
120,897 | 5.62227 | 0.69899 | 0.67465 | 1.792 | 80.75 | -0.2557 | 0.0776 | 0.3334 | 1,719.2663 | 0.180881 | -424.181564 | -424.172134 | -424.17119 | -424.216677 | 34.384 | COCC1CC2(CO2)C1 | COCC1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CO2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
106,617 | 2.36058 | 1.57313 | 1.17847 | 2.4849 | 77.84 | -0.2429 | 0.0827 | 0.3255 | 1,133.5806 | 0.183378 | -424.203874 | -424.195371 | -424.194427 | -424.23669 | 33.545 | CC1C2CC1(CO)OC2 | CC1C2COC1(CO)C2 | false | CCC12CCC(C1)C2C | C1OC2CC1C2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
60,368 | 3.48213 | 0.65514 | 0.59916 | 4.0247 | 88.3 | -0.2383 | 0.0335 | 0.2718 | 1,950.5816 | 0.215447 | -405.58553 | -405.574148 | -405.573203 | -405.623439 | 40.077 | CC(C)CCN(C)C=O | CC(C)CCN(C)C=O | true | CCC(C)CCC(C)C | 129.203 | 38.149 | 1.1207 | 1 | 0 | |
81,760 | 3.28447 | 1.24369 | 1.07956 | 2.1048 | 75.81 | -0.2404 | 0.0295 | 0.2699 | 1,134.2055 | 0.133967 | -421.759371 | -421.750467 | -421.749523 | -421.792737 | 33.85 | OC1C2CC2(C#C)C1O | C#CC12CC1C(O)C2O | false | CCC12CC1C(C)C2C | C1CC2CC12 | 124.139 | 31.3866 | -0.6387 | 2 | 2 |
99,282 | 3.40694 | 0.76841 | 0.65514 | 1.6896 | 77.16 | -0.2583 | 0.0162 | 0.2745 | 1,764.2088 | 0.178562 | -461.389953 | -461.378765 | -461.37782 | -461.428507 | 38.012 | COC(=O)COC(C)C | COC(=O)COC(C)C | true | CCC(C)CCC(C)C | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
58,889 | 2.9632 | 1.28804 | 1.08011 | 1.199 | 84.93 | -0.2245 | 0.0826 | 0.3071 | 1,245.6872 | 0.205917 | -388.291595 | -388.282402 | -388.281458 | -388.325294 | 35.875 | CC(C)C12CC1CCO2 | CC(C)C12CC1CCO2 | true | CC(C)C12CCCC1C2 | C1CC2CC2O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
11,061 | 3.16532 | 2.25833 | 1.87466 | 1.3277 | 72.94 | -0.2487 | 0.0755 | 0.3243 | 831.4698 | 0.179882 | -349.035383 | -349.028383 | -349.027438 | -349.066105 | 28.62 | CC12CCC(CC1)O2 | CC12CCC(CC1)O2 | true | CC12CCC(CC1)C2 | C1CC2CCC1O2 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
67,409 | 2.72642 | 1.53474 | 1.27851 | 3.8568 | 78.81 | -0.2389 | 0.0196 | 0.2586 | 1,033.7379 | 0.137362 | -380.829083 | -380.821401 | -380.820457 | -380.861141 | 29.648 | CC12C3NC1CC23C#N | CC12C3CC1(C#N)C2N3 | false | CCC12CC3CC1C32C | C1C2NC3C1C23 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
131,543 | 3.03984 | 1.6123 | 1.0983 | 3.2831 | 71.51 | -0.1924 | 0.0152 | 0.2076 | 1,045.9927 | 0.128211 | -434.061184 | -434.053823 | -434.052878 | -434.09312 | 28.312 | OC1CNC2=C1NN=C2 | OC1CNc2cn[nH]c21 | false | CC1CCC2CCCC12 | c1n[nH]c2c1NCC2 | 125.131 | 32.0372 | -0.1314 | 3 | 3 |
66,486 | 3.09232 | 1.72801 | 1.40711 | 2.2798 | 74.85 | -0.2166 | 0.0679 | 0.2845 | 968.084 | 0.147755 | -401.865757 | -401.858424 | -401.85748 | -401.896946 | 30.096 | CC12C3N1C1CC3(O)C21 | CC12C3C4CC3(O)C1N42 | false | CC12CC3C4C1C4(C)C32 | C1C2C3C1N1C2C31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
120,781 | 3.29975 | 0.8634 | 0.76465 | 1.8171 | 75.25 | -0.2482 | 0.0743 | 0.3225 | 1,526.0376 | 0.17068 | -440.226141 | -440.216731 | -440.215787 | -440.261321 | 34.037 | OCCC1OC1C1CN1 | OCCC1OC1C1CN1 | true | CCCC1CC1C1CC1 | C1NC1C1CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
62,670 | 2.96424 | 1.38125 | 1.18825 | 1.317 | 82.83 | -0.2411 | 0.0772 | 0.3183 | 1,139.7456 | 0.181294 | -387.048424 | -387.039591 | -387.038646 | -387.080971 | 35.492 | CC1(O)C2C3CC3(C)C12 | CC1(O)C2C3CC3(C)C21 | false | CC1(C)C2C3CC3(C)C21 | C1C2C1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
96,044 | 2.53487 | 1.21783 | 0.95113 | 4.1973 | 72.63 | -0.27 | 0.008 | 0.278 | 1,277.0872 | 0.158924 | -460.203704 | -460.194608 | -460.193664 | -460.238519 | 32.264 | CC1CCOC1OC=O | CC1CCOC1OC=O | true | CCCC1CCCC1C | C1CCOC1 | 130.143 | 30.67 | 0.5419 | 3 | 0 |
36,641 | 5.91837 | 0.78668 | 0.76667 | 1.4807 | 75.47 | -0.2425 | 0.0249 | 0.2675 | 1,474.6847 | 0.133665 | -421.697432 | -421.689081 | -421.688137 | -421.731454 | 30.898 | C#CCOC1C2CC1O2 | C#CCOC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
64,995 | 3.65437 | 1.0479 | 0.88086 | 4.0803 | 71.82 | -0.2503 | -0.0231 | 0.2273 | 1,295.6413 | 0.135687 | -455.161242 | -455.152459 | -455.151515 | -455.195153 | 32.662 | OC1(CC1)C(=N)NC=O | N=C(NC=O)C1(O)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 128.131 | 31.1102 | -0.76543 | 3 | 3 |
9,286 | 5.12209 | 0.87049 | 0.78573 | 3.6429 | 70.02 | -0.2473 | 0.0348 | 0.2821 | 1,452.2613 | 0.16424 | -402.23055 | -402.220955 | -402.220011 | -402.265814 | 33.606 | CCC(O)CNC=O | CCC(O)CNC=O | true | CCCCC(C)CC | 117.148 | 30.3645 | -0.4967 | 2 | 2 | |
46,643 | 2.37154 | 1.51486 | 1.37493 | 3.0669 | 77.92 | -0.2387 | -0.0167 | 0.222 | 1,032.2847 | 0.136021 | -384.678622 | -384.670735 | -384.669791 | -384.711096 | 30.648 | O=C1CCC2C(C#C)C12 | C#CC1C2CCC(=O)C12 | false | CCC1C2CCC(C)C12 | O=C1CCC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
123,164 | 7.02342 | 0.44904 | 0.43797 | 0.8386 | 91.68 | -0.2478 | 0.0913 | 0.3391 | 2,592.3805 | 0.227379 | -389.477376 | -389.466314 | -389.46537 | -389.515174 | 39.154 | CCOCCCC1CC1 | CCOCCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
44,419 | 3.34765 | 1.43655 | 1.40881 | 3.025 | 80.61 | -0.2384 | -0.0099 | 0.2285 | 1,006.1875 | 0.161519 | -385.827549 | -385.82063 | -385.819686 | -385.858652 | 28.957 | O=C1CC2C3CC12CC3 | O=C1CC2C3CCC12C3 | false | CC1CC2C3CCC12C3 | O=C1CC2C3CCC12C3 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
39,966 | 3.46527 | 1.33154 | 1.11445 | 0.3452 | 89.88 | -0.2212 | 0.0235 | 0.2447 | 1,165.4867 | 0.184193 | -349.92489 | -349.91715 | -349.916206 | -349.956911 | 31.583 | C1CC11CC2=CCCC12 | C1=C2CC3(CC3)C2CC1 | false | C1CC2CC3(CC3)C2C1 | C1=C2CC3(CC3)C2CC1 | 120.195 | 37.091 | 2.5067 | 0 | 0 |
129,441 | 2.85155 | 1.5093 | 0.99335 | 3.3777 | 65.6 | -0.2309 | -0.0349 | 0.1959 | 1,093.8563 | 0.102306 | -470.037923 | -470.030002 | -470.029058 | -470.070454 | 29.934 | NC(=O)C1=CON=C1N | NC(=O)c1conc1N | false | CC(C)C1CCCC1C | c1cnoc1 | 127.103 | 29.4333 | -0.6443 | 4 | 2 |
73,452 | 2.28331 | 1.87768 | 1.55794 | 2.1089 | 74.3 | -0.2281 | 0.0696 | 0.2978 | 970.2253 | 0.159748 | -422.994899 | -422.987004 | -422.98606 | -423.026658 | 31.607 | CC12COC3CC1C23O | CC12COC3CC1C32O | false | CC12CCC3CC1C32C | C1OC2CC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
124,163 | 3.38414 | 0.99014 | 0.77337 | 1.9237 | 88.06 | -0.2149 | 0.0047 | 0.2196 | 1,462.9057 | 0.135977 | -380.881583 | -380.872135 | -380.871191 | -380.918606 | 32.564 | CC#CC1=NNC=C1C | CC#Cc1n[nH]cc1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 120.155 | 35.8767 | 1.08952 | 1 | 1 |
114,693 | 3.53472 | 0.9643 | 0.86939 | 0.2354 | 92.58 | -0.2493 | 0.0817 | 0.331 | 1,494.2793 | 0.229754 | -352.370274 | -352.36073 | -352.359786 | -352.40442 | 37.408 | CCC1CC2CC2(C)C1 | CCC1CC2CC2(C)C1 | true | CCC1CC2CC2(C)C1 | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
21,540 | 3.72253 | 1.96892 | 1.28902 | 1.1074 | 61.59 | -0.2384 | -0.0511 | 0.1873 | 840.1996 | 0.074698 | -389.772759 | -389.766121 | -389.765177 | -389.803591 | 24.201 | NC1=C(NN=N1)C#N | N#Cc1[nH]nnc1N | false | CCC1CCCC1C | c1c[nH]nn1 | 109.092 | 25.5101 | -0.74142 | 4 | 2 |
51,243 | 3.55829 | 1.12189 | 0.98149 | 3.1032 | 68.99 | -0.2622 | -0.0063 | 0.2559 | 1,203.2408 | 0.134778 | -458.943091 | -458.934811 | -458.933867 | -458.977418 | 29.637 | O=COC12CCC1OC2 | O=COC12CCC1OC2 | true | CCCC12CCC1CC2 | C1CC2OCC12 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
17,594 | 2.81538 | 2.50601 | 1.88094 | 2.3371 | 56.48 | -0.2373 | 0.06 | 0.2972 | 743.2451 | 0.105634 | -419.59724 | -419.59026 | -419.589316 | -419.627968 | 27.096 | OC12CC1(O)C1OC21 | OC12CC1(O)C1OC12 | false | CC12CC1(C)C1CC12 | C1C2C1C1OC21 | 114.1 | 23.1776 | -1.3667 | 3 | 2 |
131,679 | 2.71486 | 1.489 | 0.96733 | 3.2353 | 69.61 | -0.2601 | -0.0918 | 0.1683 | 1,119.6835 | 0.099493 | -469.954156 | -469.945928 | -469.944984 | -469.987322 | 29.523 | OCC1=CN=NOC1=N | N=c1onncc1CO | false | CCC1CCCCC1C | N=c1ccnno1 | 127.103 | 26.0755 | -0.95863 | 5 | 2 |
132,493 | 3.02536 | 1.30831 | 0.92375 | 2.2998 | 78.86 | -0.2408 | -0.0221 | 0.2186 | 1,215.3618 | 0.135535 | -426.046574 | -426.038335 | -426.037391 | -426.0793 | 31.017 | CC1=CC(F)=CN=C1C | Cc1cc(F)cnc1C | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 125.146 | 33.669 | 1.83754 | 1 | 0 |
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