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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
122,698 | 6.82135 | 0.56775 | 0.54413 | 2.4414 | 81.04 | -0.2462 | 0.0268 | 0.273 | 2,054.6311 | 0.169628 | -440.264672 | -440.254764 | -440.25382 | -440.301582 | 33.885 | COCCN=C1CCO1 | COCCN=C1CCO1 | true | CCCCCC1CCC1 | N=C1CCO1 | 129.159 | 34.747 | 0.4516 | 3 | 0 |
87,395 | 1.9833 | 1.58511 | 1.13431 | 1.8192 | 79.28 | -0.2509 | 0.0628 | 0.3137 | 1,183.3973 | 0.181123 | -424.197187 | -424.187619 | -424.186675 | -424.231233 | 36.635 | CC1CC11C(O)CC1O | CC1CC12C(O)CC2O | false | CC1CC(C)C12CC2C | C1CC2(C1)CC2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
24,983 | 4.55214 | 1.24854 | 0.99968 | 5.0247 | 71.41 | -0.2029 | 0.0374 | 0.2402 | 1,135.9979 | 0.127209 | -437.949906 | -437.942597 | -437.941653 | -437.981878 | 27.674 | O=C1NC2=C(CCC2)O1 | O=c1[nH]c2c(o1)CCC2 | false | CC1CC2CCCC2C1 | O=c1[nH]c2c(o1)CCC2 | 125.127 | 31.3537 | 0.4566 | 2 | 1 |
103,406 | 2.50026 | 1.53059 | 1.33348 | 1.5019 | 61.06 | -0.2408 | -0.0408 | 0.2 | 994.1891 | 0.110537 | -494.854042 | -494.845806 | -494.844862 | -494.886929 | 30.622 | OCC1(O)C2OC2C1=O | O=C1C2OC2C1(O)CO | false | CCC1(C)C(C)C2CC21 | O=C1CC2OC12 | 130.099 | 25.7036 | -1.9401 | 4 | 2 |
58,895 | 2.97814 | 1.19266 | 1.16071 | 2.4572 | 77.69 | -0.2506 | 0.0759 | 0.3265 | 1,207.5951 | 0.181724 | -424.218442 | -424.209342 | -424.208398 | -424.252408 | 34.234 | CC(C)C12COCC1O2 | CC(C)C12COCC1O2 | true | CC(C)C12CCCC1C2 | C1OCC2OC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
92,373 | 2.11832 | 1.90817 | 1.50357 | 1.4888 | 76.63 | -0.2362 | 0.0638 | 0.3 | 1,011.0264 | 0.183997 | -424.243571 | -424.23544 | -424.234496 | -424.275569 | 33.179 | CC1OC2CCC1(O)C2 | CC1OC2CCC1(O)C2 | true | CC1CC2CCC1(C)C2 | C1CC2CC1CO2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
45,840 | 2.48662 | 1.86389 | 1.17178 | 1.3941 | 61.75 | -0.2898 | -0.0376 | 0.2522 | 974.7554 | 0.089641 | -489.91676 | -489.909458 | -489.908514 | -489.949295 | 26.343 | N=C1CN=COC(=O)O1 | N=C1CN=COC(=O)O1 | true | CC1CCCCC(C)C1 | N=C1CN=COC(=O)O1 | 128.087 | 28.6517 | 0.15877 | 5 | 1 |
30,577 | 6.87153 | 0.64479 | 0.6145 | 1.3715 | 86.08 | -0.2132 | -0.0223 | 0.1909 | 1,758.1931 | 0.112354 | -420.616942 | -420.608438 | -420.607494 | -420.651666 | 29.88 | OCC#CC1=CC=CO1 | OCC#Cc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 122.123 | 32.6718 | 0.6234 | 2 | 1 |
78,876 | 2.79746 | 1.78505 | 1.35514 | 1.9334 | 74.6 | -0.2416 | 0.0628 | 0.3044 | 975.8187 | 0.148813 | -401.866624 | -401.859399 | -401.858455 | -401.897954 | 29.505 | OC1C2C3N2C1C31CC1 | OC1C2C3N2C1C31CC1 | true | CC1C2C3C1C1(CC1)C23 | C1C2C3N2C1C31CC1 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
95,394 | 2.23254 | 1.64193 | 1.1202 | 2.7652 | 81.95 | -0.2123 | -0.0462 | 0.1661 | 1,157.8409 | 0.171587 | -403.182104 | -403.17304 | -403.172095 | -403.215752 | 34.105 | CC1NCC=C(C)C1=O | CC1=CCNC(C)C1=O | false | CC1CCCC(C)C1C | O=C1C=CCNC1 | 125.171 | 36.2287 | 0.4935 | 2 | 1 |
89,277 | 2.42089 | 1.67111 | 1.2285 | 1.2917 | 80.93 | -0.2084 | 0.0118 | 0.2203 | 1,092.1842 | 0.171265 | -403.133918 | -403.125626 | -403.124682 | -403.166312 | 32.836 | CN1CC2(O)C=CCC12 | CN1CC2(O)C=CCC12 | true | CC1CC2(C)CCCC12 | C1=CC2CNC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
41,324 | 3.48697 | 1.69851 | 1.34742 | 0.9315 | 72.02 | -0.228 | 0.0096 | 0.2376 | 941.4964 | 0.138666 | -417.966335 | -417.959658 | -417.958714 | -417.99739 | 26.491 | C1OC2CN3C=NCC123 | C1=NCC23COC2CN13 | false | C1CC2CC3CCC23C1 | C1=NCC23COC2CN13 | 124.143 | 32.536 | -0.5185 | 3 | 0 |
91,874 | 2.6592 | 1.63876 | 1.11233 | 5.2015 | 72.55 | -0.2593 | 0.0295 | 0.2888 | 1,096.0272 | 0.148838 | -439.110446 | -439.10263 | -439.101686 | -439.142722 | 30.167 | CC1CC2CN2C(=O)O1 | CC1CC2CN2C(=O)O1 | true | CC1CC(C)C2CC2C1 | O=C1OCCC2CN12 | 127.143 | 31.054 | 0.5994 | 2 | 0 |
60,161 | 4.00143 | 0.75873 | 0.69006 | 0.9783 | 91 | -0.2396 | 0.0814 | 0.321 | 1,778.0462 | 0.226797 | -389.490399 | -389.479721 | -389.478776 | -389.526809 | 39.779 | CC(C)OC1CC(C)C1 | CC1CC(OC(C)C)C1 | false | CC(C)CC1CC(C)C1 | C1CCC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
1,873 | 5.19758 | 2.38047 | 1.91572 | 4.3275 | 54.71 | -0.2522 | 0.0577 | 0.3099 | 686.5178 | 0.114565 | -361.740062 | -361.733629 | -361.732685 | -361.770605 | 23.283 | CC1COC(=N)O1 | CC1COC(=N)O1 | true | CC1CCC(C)C1 | N=C1OCCO1 | 101.105 | 24.2257 | 0.35647 | 3 | 1 |
89,868 | 3.84512 | 0.99221 | 0.87657 | 3.8781 | 74.94 | -0.2316 | -0.0078 | 0.2237 | 1,325.7912 | 0.134544 | -417.962863 | -417.954256 | -417.953311 | -417.996583 | 31.286 | CN1CC2(C1)OC2C#N | CN1CC2(C1)OC2C#N | true | CCC1CC12CC(C)C2 | C1NCC12CO2 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
13,394 | 5.35492 | 1.06733 | 0.96461 | 1.3755 | 77.58 | -0.2294 | 0.0187 | 0.2481 | 1,274.0221 | 0.176952 | -349.014953 | -349.006448 | -349.005504 | -349.048603 | 30.941 | CCCC1OCC=C1 | CCCC1C=CCO1 | false | CCCC1CCCC1 | C1=CCOC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
32,186 | 2.13577 | 1.73322 | 1.01321 | 2.2427 | 73.9 | -0.2232 | -0.0435 | 0.1797 | 1,138.1717 | 0.125973 | -434.113994 | -434.10574 | -434.104796 | -434.147254 | 29.601 | CNC1=NC=CN1C=O | CNc1nccn1C=O | false | CCC1CCCC1CC | c1c[nH]cn1 | 125.131 | 33.9222 | -0.0369 | 4 | 1 |
81,563 | 4.12292 | 1.06024 | 0.98922 | 3.7146 | 81.37 | -0.2273 | 0.0196 | 0.2469 | 1,285.7617 | 0.169767 | -403.111145 | -403.10214 | -403.101196 | -403.145145 | 33.499 | CC1C2CC1N2C(C)=O | CC(=O)N1C2CC1C2C | false | CC(C)C1C2CC1C2C | C1C2CC1N2 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
114,356 | 2.77111 | 1.28887 | 1.19128 | 2.4775 | 70.93 | -0.2509 | 0.0506 | 0.3015 | 1,136.2588 | 0.158698 | -460.116787 | -460.108244 | -460.1073 | -460.150225 | 32.146 | CC1OC2C(CO)OC12 | CC1OC2C(CO)OC12 | true | CCC1CC2C(C)CC12 | C1OC2COC12 | 130.143 | 30.0818 | -0.4666 | 3 | 1 |
56,944 | 2.20701 | 1.27433 | 0.9682 | 4.6158 | 75.24 | -0.277 | 0.0157 | 0.2927 | 1,232.2357 | 0.122265 | -400.705236 | -400.695954 | -400.695009 | -400.739898 | 33.507 | OC(C#C)C1CC1C#N | C#CC(O)C1CC1C#N | false | CCC(C)C1CC1CC | C1CC1 | 121.139 | 32.0498 | 0.14018 | 2 | 1 |
31,382 | 2.90775 | 1.34366 | 0.92859 | 4.26 | 69.41 | -0.2507 | -0.0446 | 0.2061 | 1,190.3073 | 0.113927 | -453.987791 | -453.979732 | -453.978788 | -454.021178 | 28.992 | NCC1=NC(=O)C=CO1 | NCc1nc(=O)cco1 | false | CCC1CCCC(C)C1 | O=c1ccocn1 | 126.115 | 30.6644 | -0.5065 | 4 | 1 |
17,152 | 4.24326 | 2.00728 | 1.60964 | 4.4525 | 62.89 | -0.2616 | 0.0071 | 0.2687 | 770.1356 | 0.096052 | -361.376415 | -361.370468 | -361.369523 | -361.40648 | 23.035 | N#CC12CC3C1OC23 | N#CC12CC3C1OC32 | false | CCC12CC3C1CC32 | C1C2C3OC2C13 | 107.112 | 24.814 | 0.29728 | 2 | 0 |
58,470 | 2.33654 | 1.21468 | 1.10416 | 1.2391 | 89.2 | -0.2472 | 0.0671 | 0.3143 | 1,326.986 | 0.225463 | -389.492427 | -389.481167 | -389.480223 | -389.52761 | 43.015 | CC(C)C1(O)CC1(C)C | CC(C)C1(O)CC1(C)C | true | CC(C)C1(C)CC1(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
27,027 | 3.03024 | 1.37842 | 0.94807 | 3.5464 | 67.61 | -0.2252 | -0.0297 | 0.1955 | 1,118.4327 | 0.078077 | -468.833177 | -468.825478 | -468.824534 | -468.86555 | 28.205 | NC1=C(OC(=N)O1)C#N | N#Cc1oc(=N)oc1N | false | CCC1CC(C)CC1C | N=c1occo1 | 125.087 | 25.9561 | -0.19405 | 5 | 2 |
67,075 | 2.66784 | 1.59852 | 1.34256 | 2.0962 | 79.19 | -0.2331 | 0.0163 | 0.2494 | 1,020.0689 | 0.134229 | -384.591892 | -384.583903 | -384.582958 | -384.624095 | 31.315 | CC12C3CC1(OC23)C#C | C#CC12CC3C(O1)C32C | false | CCC12CC3C(C1)C32C | C1C2OC3C1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
69,087 | 2.44286 | 1.61493 | 1.19932 | 4.4532 | 80.08 | -0.2301 | 0.0247 | 0.2548 | 1,088.6974 | 0.160987 | -382.079449 | -382.071122 | -382.070178 | -382.111968 | 32.412 | CC12CC1(NCC2)C#N | CC12CCNC1(C#N)C2 | false | CCC12CCCC1(C)C2 | C1CC2CC2N1 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
34,708 | 3.21397 | 1.6373 | 1.4497 | 1.2307 | 77 | -0.2204 | -0.0036 | 0.2168 | 933.4806 | 0.125451 | -363.530788 | -363.523935 | -363.522991 | -363.561891 | 27.868 | C#CC1C2C3C=CC1N23 | C#CC1C2C=CC3C1N23 | false | CCC1C2CCC3C1C23 | C1=CC2C3CC1N23 | 117.151 | 34.666 | 0.2406 | 1 | 0 |
11,624 | 5.13412 | 0.85203 | 0.81524 | 1.1848 | 71.94 | -0.2623 | 0.0736 | 0.3359 | 1,457.694 | 0.17505 | -386.120834 | -386.111458 | -386.110513 | -386.155681 | 33.607 | CC(O)CCC1CO1 | CC(O)CCC1CO1 | true | CC(C)CCC1CC1 | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
39,963 | 4.43686 | 0.99837 | 0.96958 | 1.8905 | 82.84 | -0.2564 | 0.0769 | 0.3333 | 1,306.3476 | 0.182438 | -387.048124 | -387.039886 | -387.038942 | -387.081188 | 32.529 | C1OC11CC2(CCC2)C1 | C1CC2(C1)CC1(CO1)C2 | false | C1CC2(C1)CC1(CC1)C2 | C1CC2(C1)CC1(CO1)C2 | 124.183 | 34.201 | 1.7195 | 1 | 0 |
9,292 | 3.08973 | 1.28236 | 1.08615 | 4.7594 | 65.84 | -0.2664 | 0.0158 | 0.2821 | 1,151.2266 | 0.151017 | -422.089784 | -422.080308 | -422.079364 | -422.124809 | 32.232 | COC(C)COC=O | COC(C)COC=O | true | CCCCC(C)CC | 118.132 | 28.487 | 0.1943 | 3 | 0 | |
125,455 | 3.0968 | 1.46703 | 1.00151 | 2.3105 | 73.65 | -0.2114 | -0.0639 | 0.1475 | 1,115.4663 | 0.113777 | -450.145632 | -450.137705 | -450.136761 | -450.178066 | 30.065 | CC1=NC(O)=NNC1=N | Cc1nc(O)n[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 126.119 | 28.6392 | -0.70181 | 4 | 3 |
35,735 | 4.07076 | 0.99408 | 0.88253 | 1.7627 | 81.66 | -0.2565 | 0.0527 | 0.3092 | 1,331.0216 | 0.15879 | -385.852094 | -385.843612 | -385.842668 | -385.885754 | 32.736 | C#CC1CCC2(CO2)C1 | C#CC1CCC2(CO2)C1 | true | CCC1CCC2(CC2)C1 | C1CCC2(C1)CO2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
113,714 | 2.44023 | 1.02748 | 0.79919 | 2.9424 | 79.81 | -0.2691 | 0.0343 | 0.3033 | 1,460.7986 | 0.16964 | -403.146041 | -403.135912 | -403.134968 | -403.18187 | 36.189 | CC(C#N)C1CC1CO | CC(C#N)C1CC1CO | true | CCC(C)C1CC1CC | C1CC1 | 125.171 | 33.4598 | 0.77448 | 2 | 1 |
103,710 | 2.9072 | 1.16391 | 0.9741 | 2.9832 | 77.63 | -0.2408 | 0.0145 | 0.2554 | 1,264.4731 | 0.157163 | -419.200533 | -419.190421 | -419.189477 | -419.235141 | 37.374 | CCC1(N)CC1(O)C#N | CCC1(N)CC1(O)C#N | true | CCC1(C)CC1(C)CC | C1CC1 | 126.159 | 32.3892 | -0.24772 | 3 | 2 |
118,960 | 2.32763 | 1.02102 | 0.9389 | 1.6174 | 88.94 | -0.2382 | 0.0817 | 0.3199 | 1,491.4433 | 0.227044 | -389.491683 | -389.480844 | -389.479899 | -389.527662 | 40.024 | CCCC1(C)OCC1C | CCCC1(C)OCC1C | true | CCCC1(C)CCC1C | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
47,896 | 2.61633 | 1.45751 | 1.03889 | 3.2716 | 79.57 | -0.2362 | -0.0568 | 0.1794 | 1,163.5588 | 0.160675 | -423.035748 | -423.027535 | -423.026591 | -423.06894 | 31.283 | O=C1COCCCC=C1 | O=C1C=CCCCOC1 | false | CC1CCCCCCC1 | O=C1C=CCCCOC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
74,632 | 2.88248 | 1.48456 | 1.33343 | 0.3516 | 88.51 | -0.2076 | 0.017 | 0.2246 | 1,096.0169 | 0.18286 | -349.917998 | -349.909935 | -349.908991 | -349.949997 | 32.714 | CC1=CC2C3CC2(C)C13 | CC1=CC2C3CC2(C)C13 | true | CC1CC2C3CC2(C)C13 | C1=CC2C3CC2C13 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
64,598 | 2.69866 | 1.49639 | 1.43457 | 2.6371 | 72.54 | -0.2497 | -0.0348 | 0.2149 | 999.8903 | 0.135593 | -417.996918 | -417.988873 | -417.987929 | -418.029557 | 30.216 | CC1(C=O)N=CN2CC12 | CC1(C=O)N=CN2CC21 | false | CCC1(C)CCC2CC21 | C1=NCC2CN12 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
53,031 | 5.15488 | 0.89127 | 0.84611 | 0.2978 | 91.64 | -0.2174 | 0.0496 | 0.267 | 1,441.995 | 0.159479 | -348.68536 | -348.676993 | -348.676049 | -348.719672 | 31.531 | CC#CC12CC3CC1C23 | CC#CC12CC3CC1C32 | false | CCCC12CC3CC1C32 | C1C2CC3C1C23 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
66,275 | 2.07854 | 1.66413 | 1.43639 | 4.6006 | 69.6 | -0.2683 | -0.0115 | 0.2568 | 1,004.6071 | 0.12581 | -434.087476 | -434.079091 | -434.078147 | -434.120456 | 30.927 | NC1(CCOC1=N)C#N | N#CC1(N)CCOC1=N | false | CCC1(C)CCCC1C | N=C1CCCO1 | 125.131 | 30.8271 | -0.39495 | 4 | 2 |
111,944 | 2.87511 | 1.22518 | 0.93219 | 3.4697 | 77.8 | -0.2348 | -0.0416 | 0.1932 | 1,254.3812 | 0.159086 | -423.057971 | -423.048922 | -423.047978 | -423.09215 | 33.455 | CC1C(CO)C=CC1=O | CC1C(=O)C=CC1CO | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 126.155 | 33.8868 | 0.3699 | 2 | 1 |
77,912 | 2.35087 | 1.47858 | 1.40418 | 3.1089 | 68.73 | -0.2331 | -0.0073 | 0.2258 | 1,027.1925 | 0.134457 | -458.923034 | -458.914481 | -458.913537 | -458.955766 | 32.716 | CC12C(O)C(C1O)C2=O | CC12C(=O)C(C1O)C2O | false | CC1C2C(C)C1(C)C2C | O=C1C2CC1C2 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
104,468 | 2.2345 | 1.28371 | 1.13227 | 3.2516 | 77 | -0.2353 | -0.0325 | 0.2028 | 1,216.0585 | 0.168302 | -440.259636 | -440.249455 | -440.248511 | -440.294666 | 36.719 | CC1N(C)C1(CO)C=O | CC1N(C)C1(C=O)CO | false | CCC1(CC)C(C)C1C | C1CN1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
396 | 5.34544 | 2.4935 | 2.04825 | 2.2435 | 53.28 | -0.2545 | 0.079 | 0.3335 | 670.6307 | 0.141335 | -308.757315 | -308.74959 | -308.748646 | -308.788936 | 26.699 | COC(C)CO | COC(C)CO | true | CCC(C)CC | 90.122 | 23.5568 | 0.0136 | 2 | 1 | |
96,772 | 3.29528 | 1.53063 | 1.31505 | 2.3853 | 74.38 | -0.2313 | 0.0075 | 0.2388 | 1,008.3849 | 0.137035 | -417.951122 | -417.943748 | -417.942804 | -417.983055 | 28.27 | CN=C1C2OCC3C2N13 | CN=C1C2OCC3C2N13 | true | CCC1C2CCC3C1C23 | N=C1C2OCC3C2N13 | 124.143 | 32.514 | -0.5201 | 2 | 0 |
23,699 | 4.0849 | 2.07066 | 1.37411 | 1.806 | 52.55 | -0.2755 | -0.0795 | 0.196 | 774.9776 | 0.061082 | -454.773734 | -454.767816 | -454.766872 | -454.804256 | 21.254 | FC1=NC=NC(=N)O1 | N=c1ncnc(F)o1 | false | CC1CCCC(C)C1 | N=c1ncnco1 | 115.067 | 20.1107 | -0.31183 | 4 | 1 |
49,226 | 3.82436 | 1.04263 | 0.88496 | 4.4429 | 81.06 | -0.2465 | -0.0564 | 0.1901 | 1,303.2931 | 0.148046 | -401.94891 | -401.940808 | -401.939864 | -401.982213 | 30.546 | O=CC1=CCC2(CN2)C1 | O=CC1=CCC2(CN2)C1 | true | CCC1CCC2(CC2)C1 | C1=CCC2(C1)CN2 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
64,417 | 2.40318 | 1.66348 | 1.32553 | 0.5201 | 81.47 | -0.2185 | 0.0852 | 0.3037 | 1,089.3376 | 0.194664 | -404.326985 | -404.318256 | -404.317312 | -404.359806 | 34.761 | CC1(C)OCCN2CC12 | CC1(C)OCCN2CC21 | false | CC1(C)CCCC2CC21 | C1CN2CC2CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
85,342 | 1.82927 | 1.77436 | 0.92782 | 5.6057 | 82.83 | -0.2116 | -0.0202 | 0.1914 | 1,250.4631 | 0.160143 | -419.235484 | -419.22675 | -419.225806 | -419.268515 | 33.603 | CN1CC(=O)C=C(N)C1 | CN1CC(=O)C=C(N)C1 | true | CC1CC(C)CC(C)C1 | O=C1C=CCNC1 | 126.159 | 34.7744 | -0.6565 | 3 | 1 |
126,533 | 3.26033 | 1.00897 | 0.8251 | 4.9766 | 81.82 | -0.2435 | 0.0074 | 0.2509 | 1,438.0793 | 0.171468 | -399.342361 | -399.332918 | -399.331973 | -399.377689 | 33.396 | CCCC1=CN=NN1C | CCCc1cnnn1C | false | CCCC1CCCC1C | c1c[nH]nn1 | 125.175 | 34.998 | 0.7676 | 3 | 0 |
55,498 | 4.37608 | 0.58545 | 0.5381 | 2.0483 | 75.83 | -0.246 | -0.0391 | 0.2069 | 1,942.4884 | 0.121045 | -437.902296 | -437.89198 | -437.891036 | -437.941188 | 34.366 | NC(=O)CC#CCC=O | NC(=O)CC#CCC=O | true | CCCCCCC(C)C | 125.127 | 32.2684 | -0.5458 | 2 | 1 | |
27,405 | 2.53611 | 1.64087 | 1.06307 | 1.0833 | 85.13 | -0.2401 | -0.0785 | 0.1616 | 1,110.2828 | 0.125308 | -396.941868 | -396.933973 | -396.933029 | -396.974395 | 29.492 | CC1=CC(=N)C=NC=N1 | Cc1cc(=N)cncn1 | false | CC1CCCCC(C)C1 | N=c1ccncnc1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
103,820 | 3.69731 | 0.95905 | 0.87124 | 6.6325 | 69.37 | -0.2468 | 0.0244 | 0.2713 | 1,331.8625 | 0.147463 | -476.238816 | -476.229669 | -476.228724 | -476.272789 | 33.948 | [NH3+]C1(CO)CC1C([O-])=O | [NH3+]C1(CO)CC1C(=O)[O-] | false | CCC1(C)CC1C(C)C | C1CC1 | 131.131 | 25.8189 | -3.2708 | 3 | 2 |
113,668 | 3.5833 | 0.82468 | 0.75368 | 3.986 | 78.03 | -0.2587 | -0.0314 | 0.2272 | 1,579.5659 | 0.16924 | -440.274795 | -440.264889 | -440.263945 | -440.31044 | 35.597 | CCC1NC1C(=O)CO | CCC1NC1C(=O)CO | true | CCC(C)C1CC1CC | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
90 | 10.79571 | 4.78732 | 3.54292 | 2.7119 | 42.77 | -0.2415 | -0.0194 | 0.2222 | 379.6371 | 0.090544 | -231.15578 | -231.150804 | -231.149859 | -231.184401 | 17.076 | O=C1CCC1 | O=C1CCC1 | true | CC1CCC1 | O=C1CCC1 | 70.091 | 18.858 | 0.7394 | 1 | 0 |
133,031 | 2.56882 | 1.6578 | 1.01391 | 3.3991 | 71.03 | -0.2312 | -0.0629 | 0.1684 | 1,090.0215 | 0.100108 | -477.985836 | -477.97797 | -477.977026 | -478.019134 | 28.029 | CN=C1OC=CN=C1F | CN=c1occnc1F | false | CCC1CCCCC1C | N=c1cncco1 | 128.106 | 27.948 | 0.3442 | 3 | 0 |
22,593 | 2.92443 | 1.24007 | 1.03916 | 1.4792 | 73.89 | -0.238 | 0.0109 | 0.2489 | 1,174.3489 | 0.134912 | -455.024459 | -455.015878 | -455.014934 | -455.057416 | 32.732 | CC12NC(C1O)C2=NO | CC12NC(C1=NO)C2O | false | CCC1C2CC1(C)C2C | N=C1C2CC1N2 | 128.131 | 30.557 | -1.0784 | 4 | 3 |
62,893 | 3.22728 | 1.51063 | 1.18387 | 2.5175 | 72.83 | -0.235 | 0.0635 | 0.2985 | 1,060.3189 | 0.145748 | -438.972015 | -438.963768 | -438.962823 | -439.00417 | 32.668 | CC1(O)C2OC1C21CN1 | CC1(O)C2OC1C21CN1 | true | CC1(C)C2CC1C21CC1 | C1C2OC1C21CN1 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
80,867 | 2.24938 | 1.7087 | 1.40349 | 2.4365 | 74.1 | -0.2181 | 0.0608 | 0.2788 | 1,037.4458 | 0.171528 | -440.246848 | -440.238298 | -440.237354 | -440.279337 | 33.94 | CC1N2CC1(O)C(O)C2 | CC1N2CC(O)C1(O)C2 | false | CC1CC2CC1(C)C2C | C1CN2CC1C2 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
106,247 | 2.70367 | 1.25536 | 1.04129 | 4.2515 | 79.73 | -0.2398 | -0.0054 | 0.2344 | 1,242.8663 | 0.169361 | -403.144884 | -403.135594 | -403.13465 | -403.179005 | 34.64 | CCC12CC(=O)N1C2C | CCC12CC(=O)N1C2C | true | CCC12CC(C)C1C2C | O=C1CC2CN12 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
20,248 | 4.18251 | 3.17432 | 2.56265 | 3.7553 | 59.71 | -0.2116 | -0.0569 | 0.1547 | 578.4119 | 0.096226 | -361.323465 | -361.318583 | -361.317639 | -361.351977 | 21.089 | O1C2C3C4N=C1C2C34 | N1=C2OC3C2C2C1C32 | false | C1C2CC3C4C1C2C34 | N1=C2OC3C2C2C1C32 | 107.112 | 26.566 | 0.0417 | 2 | 0 |
46,553 | 4.12504 | 1.13806 | 1.06001 | 5.1055 | 71.86 | -0.2564 | 0.0524 | 0.3088 | 1,167.8616 | 0.149708 | -439.130471 | -439.122788 | -439.121844 | -439.162938 | 29.639 | O=C1NC2(CCC2)CO1 | O=C1NC2(CCC2)CO1 | true | CC1CCC2(CCC2)C1 | O=C1NC2(CCC2)CO1 | 127.143 | 31.0657 | 0.6489 | 2 | 1 |
28,598 | 4.15798 | 1.10858 | 0.92967 | 1.5021 | 70.47 | -0.2086 | 0.0092 | 0.2177 | 1,213.299 | 0.113853 | -453.953602 | -453.945901 | -453.944957 | -453.986267 | 28.586 | NC1=NC=C(O1)C1CO1 | Nc1ncc(C2CO2)o1 | false | CC1CCC(C2CC2)C1 | c1ncc(C2CO2)o1 | 126.115 | 29.6084 | 0.3281 | 4 | 1 |
50,520 | 2.29473 | 1.48204 | 1.08523 | 1.4301 | 75.83 | -0.248 | -0.0332 | 0.2147 | 1,160.9193 | 0.158357 | -423.005431 | -422.996889 | -422.995945 | -423.039753 | 31.41 | O=CC1COC11CCC1 | O=CC1COC12CCC2 | false | CCC1CCC12CCC2 | C1CC2(C1)CCO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
12,549 | 3.09431 | 1.72745 | 1.20386 | 0.2999 | 83.55 | -0.2331 | 0.0235 | 0.2565 | 1,077.8771 | 0.202435 | -313.09145 | -313.083348 | -313.082404 | -313.123627 | 31.992 | CC1CCCCC=C1 | CC1C=CCCCC1 | false | CC1CCCCCC1 | C1=CCCCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
122,787 | 3.74903 | 0.86889 | 0.74713 | 4.7712 | 74.14 | -0.2474 | -0.074 | 0.1734 | 1,485.9502 | 0.132451 | -458.919654 | -458.909823 | -458.908879 | -458.955581 | 34.39 | OCCOCC(=O)C#C | C#CC(=O)COCCO | false | CCCCCC(C)CC | 128.127 | 31.7448 | -0.8024 | 3 | 1 | |
59,391 | 2.87099 | 0.9898 | 0.94076 | 1.073 | 86.59 | -0.2385 | 0.0353 | 0.2738 | 1,397.5815 | 0.178747 | -387.047099 | -387.036614 | -387.03567 | -387.082187 | 39.421 | CC(C)C1CC1(O)C#C | C#CC1(O)CC1C(C)C | false | CCC1(C)CC1C(C)C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
26,725 | 3.3327 | 1.22436 | 0.89888 | 3.5705 | 67.63 | -0.2065 | -0.0478 | 0.1587 | 1,188.4571 | 0.100296 | -473.848523 | -473.840058 | -473.839114 | -473.881594 | 30.507 | NC1=C(O)OC=C1C=O | Nc1c(C=O)coc1O | false | CCC1CCC(C)C1C | c1ccoc1 | 127.099 | 30.1727 | 0.3799 | 4 | 2 |
115,153 | 3.2567 | 1.11492 | 0.90693 | 2.8802 | 75.41 | -0.238 | 0.021 | 0.259 | 1,316.9442 | 0.171848 | -440.333261 | -440.323977 | -440.323033 | -440.36763 | 34.35 | CCC1CNC(=O)C1O | CCC1CNC(=O)C1O | true | CCC1CCC(C)C1C | O=C1CCCN1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
23,138 | 2.66834 | 1.18476 | 0.885 | 2.5691 | 71.28 | -0.2474 | -0.0047 | 0.2427 | 1,289.4191 | 0.147252 | -476.179274 | -476.170351 | -476.169407 | -476.213438 | 32.81 | OCC1OCCC1=NO | OCC1OCCC1=NO | true | CCC1CCCC1CC | N=C1CCOC1 | 131.131 | 30.6643 | -0.4022 | 4 | 2 |
87,413 | 3.35188 | 1.505 | 1.28333 | 1.6238 | 82.48 | -0.2358 | 0.0792 | 0.315 | 1,056.9623 | 0.171632 | -365.929805 | -365.922175 | -365.921231 | -365.961599 | 30.917 | CC1CC11C2CC3C2N13 | CC1CC12C1CC3C1N32 | false | CC1CC12C1CC3C1C32 | C1C2C3C1C1(CC1)N23 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
114,823 | 2.5877 | 1.25097 | 1.10861 | 1.5172 | 71.15 | -0.2435 | 0.0586 | 0.3021 | 1,176.3794 | 0.158145 | -460.113058 | -460.104176 | -460.103232 | -460.147007 | 33.308 | OCC1CC2OCC12O | OCC1CC2OCC12O | true | CCC1CC2CCC12C | C1CC2OCC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
119,089 | 2.14559 | 1.23239 | 0.93369 | 2.7045 | 74.81 | -0.2499 | 0.0626 | 0.3125 | 1,348.9428 | 0.180553 | -461.326201 | -461.316164 | -461.31522 | -461.361936 | 35.97 | CCOC1(CO)COC1 | CCOC1(CO)COC1 | true | CCCC1(CC)CCC1 | C1COC1 | 132.159 | 32.2618 | -0.2158 | 3 | 1 |
20,031 | 4.58752 | 1.1422 | 1.01524 | 1.6221 | 73.38 | -0.2323 | 0.0825 | 0.3148 | 1,190.1418 | 0.164917 | -365.002969 | -364.994467 | -364.993522 | -365.036492 | 31.145 | OCC1CC1N1CC1 | OCC1CC1N1CC1 | true | CCC1CC1C1CC1 | C1CC1N1CC1 | 113.16 | 30.5538 | -0.3172 | 2 | 1 |
99,653 | 2.43722 | 1.23864 | 0.90158 | 1.7838 | 82.55 | -0.2416 | 0.0365 | 0.2781 | 1,341.8173 | 0.168142 | -403.068298 | -403.058043 | -403.057099 | -403.103975 | 36.896 | COC(C#C)C1NC1C | C#CC(OC)C1NC1C | false | CCC(CC)C1CC1C | C1CN1 | 125.171 | 36.0157 | -0.0051 | 2 | 1 |
87,971 | 3.47185 | 1.07516 | 0.9836 | 2.9067 | 78.82 | -0.2255 | 0.0747 | 0.3002 | 1,302.9559 | 0.182229 | -424.2161 | -424.20714 | -424.206196 | -424.250296 | 34.54 | CC1COC2(CC2O)C1 | CC1COC2(C1)CC2O | false | CC1CCC2(C1)CC2C | C1COC2(C1)CC2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
20,291 | 5.15403 | 1.45694 | 1.3723 | 2.0851 | 71.03 | -0.2326 | 0.081 | 0.3136 | 952.5112 | 0.154502 | -347.710107 | -347.703237 | -347.702293 | -347.741494 | 27.027 | C1CC1C1C2CC1O2 | C1CC1C1C2CC1O2 | true | C1CC1C1C2CC1C2 | C1CC1C1C2CC1O2 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
92,693 | 3.00581 | 1.40908 | 1.00208 | 2.0338 | 71.93 | -0.2411 | -0.0427 | 0.1984 | 1,162.8745 | 0.137005 | -455.201835 | -455.19348 | -455.192535 | -455.234566 | 31.793 | CC1CN=C(N)C(=O)O1 | CC1CN=C(N)C(=O)O1 | true | CC1CCC(C)C(C)C1 | O=C1C=NCCO1 | 128.131 | 32.0434 | -0.7111 | 4 | 1 |
64,669 | 3.33819 | 1.04879 | 0.96163 | 2.6828 | 79.35 | -0.2596 | 0.0259 | 0.2855 | 1,280.3891 | 0.145166 | -401.925001 | -401.91585 | -401.914905 | -401.959029 | 34.446 | CC1(CC#C)CC(=N)O1 | C#CCC1(C)CC(=N)O1 | false | CCCC1(C)CC(C)C1 | N=C1CCO1 | 123.155 | 35.2837 | 1.16597 | 2 | 1 |
75,282 | 2.70527 | 1.71125 | 1.28406 | 0.3183 | 88.94 | -0.2238 | 0.0227 | 0.2464 | 1,068.9468 | 0.184692 | -349.896075 | -349.888648 | -349.887704 | -349.927456 | 31.051 | CC1=CCC2C3CC12C3 | CC1=CCC2C3CC12C3 | true | CC1CCC2C3CC12C3 | C1=CC23CC(C2)C3C1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
82,920 | 2.91936 | 1.42521 | 1.17793 | 1.1696 | 78.77 | -0.2212 | 0.074 | 0.2952 | 1,139.9897 | 0.170608 | -403.121655 | -403.113328 | -403.112384 | -403.154017 | 32.749 | CC1C2N1CC1OC21C | CC1C2N1CC1OC12C | false | CC1C2CC3CC3(C)C12 | C1C2OC2C2CN12 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
6,059 | 5.58832 | 0.83726 | 0.82792 | 15.0512 | 77.7 | -0.207 | -0.0825 | 0.1245 | 1,340.2604 | 0.081224 | -414.632712 | -414.623253 | -414.622309 | -414.668877 | 30.434 | NC(=[NH2+])C#CC([O-])=O | NC(=[NH2+])C#CC(=O)[O-] | false | CC(C)CCC(C)C | 112.088 | 23.9028 | -4.144 | 2 | 2 | |
27,667 | 3.15082 | 1.3136 | 0.92922 | 6.1435 | 69.75 | -0.2057 | -0.0082 | 0.1976 | 1,154.3494 | 0.091012 | -448.976736 | -448.968712 | -448.967767 | -449.009193 | 29.645 | NC1=NC(C#N)=C(N)O1 | N#Cc1nc(N)oc1N | false | CCC1CC(C)CC1C | c1cocn1 | 124.103 | 30.0428 | -0.28932 | 5 | 2 |
73,318 | 2.95486 | 1.95392 | 1.40774 | 2.2327 | 78.13 | -0.2261 | 0.0695 | 0.2955 | 952.68 | 0.159861 | -385.789267 | -385.782286 | -385.781342 | -385.820069 | 29.465 | CC12CCC34OC(C13)C24 | CC12CCC34OC(C13)C24 | true | CC12CCC34CC(C13)C24 | C1CC23OC4C2C1C43 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
110,402 | 5.45819 | 0.97904 | 0.96283 | 3.6195 | 77.32 | -0.2485 | -0.0148 | 0.2337 | 1,271.0619 | 0.147218 | -401.864062 | -401.856197 | -401.855252 | -401.896734 | 29.988 | CCC1C2C3N1C2C3=O | CCC1C2C3C(=O)C2N13 | false | CCC1C2C3C(C)C2C13 | O=C1C2C3CN2C13 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
3,433 | 4.62395 | 2.64092 | 1.91915 | 0.2434 | 69.54 | -0.2166 | 0.0317 | 0.2483 | 717.8665 | 0.149804 | -272.589999 | -272.583609 | -272.582665 | -272.619815 | 25.214 | CC1=CCC2CC12 | CC1=CCC2CC12 | true | CC1CCC2CC12 | C1=CC2CC2C1 | 94.157 | 29.971 | 1.9725 | 0 | 0 |
61,253 | 3.67276 | 0.85276 | 0.7746 | 4.1161 | 77.09 | -0.2426 | 0.028 | 0.2705 | 1,486.775 | 0.15753 | -419.181291 | -419.171397 | -419.170452 | -419.216664 | 35.314 | CN1CC1C(O)CC#N | CN1CC1C(O)CC#N | true | CCCC(C)C1CC1C | C1CN1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
32,556 | 2.72401 | 1.58475 | 1.00833 | 3.8787 | 72.59 | -0.2244 | -0.0273 | 0.1971 | 1,112.7026 | 0.113931 | -453.953456 | -453.945768 | -453.944824 | -453.985921 | 28.469 | COC1=COC=NC1=N | COc1cocnc1=N | false | CCC1CCCCC1C | N=c1ccocn1 | 126.115 | 28.9097 | 0.16267 | 4 | 1 |
52,120 | 3.85341 | 0.94789 | 0.89443 | 2.7972 | 76.9 | -0.2401 | 0.03 | 0.2701 | 1,350.0008 | 0.160274 | -419.187311 | -419.178691 | -419.177747 | -419.22187 | 31.704 | O=CNCC12CN1CC2 | O=CNCC12CCN1C2 | false | CCCCC12CCC1C2 | C1CN2CC12 | 126.159 | 32.9877 | -0.8095 | 2 | 1 |
65,398 | 3.31235 | 1.07819 | 1.00046 | 3.5509 | 76.87 | -0.2554 | -0.0403 | 0.215 | 1,261.8217 | 0.156612 | -423.000577 | -422.991378 | -422.990434 | -423.034884 | 33.801 | CC1(OC1C=O)C1CC1 | CC1(C2CC2)OC1C=O | false | CCC1CC1(C)C1CC1 | C1CC1C1CO1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
15,199 | 5.81837 | 0.80199 | 0.77247 | 2.2285 | 72.84 | -0.2593 | 0.0833 | 0.3426 | 1,522.9648 | 0.176219 | -386.111539 | -386.102387 | -386.101443 | -386.14667 | 32.49 | OCCOCC1CC1 | OCCOCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 116.16 | 30.6288 | 0.4053 | 2 | 1 |
94,999 | 2.78855 | 1.62823 | 1.31725 | 0.2093 | 88.69 | -0.2777 | 0.0839 | 0.3615 | 1,086.1129 | 0.209511 | -351.129199 | -351.121696 | -351.120752 | -351.160681 | 31.643 | CC1CCC2C3CC2C13 | CC1CCC2C3CC2C13 | true | CC1CCC2C3CC2C13 | C1CC2C3CC2C3C1 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
55,592 | 4.94315 | 0.79248 | 0.70163 | 7.5939 | 71.58 | -0.2459 | -0.0221 | 0.2238 | 1,563.7392 | 0.122528 | -471.26158 | -471.251595 | -471.250651 | -471.298183 | 33.578 | CC(=O)NC(=O)NC=N | CC(=O)NC(=O)NC=N | true | CCCC(C)CC(C)C | 129.119 | 31.1321 | -0.56083 | 3 | 3 | |
85,477 | 2.44394 | 1.50201 | 1.12321 | 3.7972 | 70.78 | -0.2522 | 0.0017 | 0.2539 | 1,097.4087 | 0.125531 | -434.103065 | -434.094806 | -434.093862 | -434.136145 | 30.511 | CC1OC(=N)NC1C#N | CC1OC(=N)NC1C#N | true | CCC1CC(C)CC1C | N=C1NCCO1 | 125.131 | 30.8104 | -0.17835 | 3 | 2 |
40,444 | 3.81017 | 1.17176 | 1.05123 | 1.7376 | 81.99 | -0.2527 | 0.0905 | 0.3432 | 1,215.0615 | 0.184367 | -387.073759 | -387.065786 | -387.064842 | -387.106326 | 31.629 | C1OC1C12CC1CCC2 | C1CC2CC2(C2CO2)C1 | false | C1CC2CC2(C2CC2)C1 | C1CC2CC2(C2CO2)C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
19,888 | 4.19869 | 1.90062 | 1.59293 | 1.3032 | 70.77 | -0.2274 | 0.0319 | 0.2594 | 815.4709 | 0.118525 | -325.390038 | -325.383432 | -325.382488 | -325.420486 | 26.481 | C#CC1C2C3CN3C12 | C#CC1C2C3CN3C12 | true | CCC1C2C3CC3C12 | C1C2C1N1CC21 | 105.14 | 30.095 | -0.068 | 1 | 0 |
114,669 | 3.421 | 1.22613 | 1.11373 | 0.7151 | 71.56 | -0.236 | 0.0692 | 0.3052 | 1,160.4316 | 0.159493 | -460.125897 | -460.117665 | -460.116721 | -460.158594 | 31.734 | COC1OC2CC1C2O | COC1OC2CC1C2O | true | CCC1CC2CC1C2C | C1OC2CC1C2 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
49,284 | 3.03986 | 1.37612 | 1.01021 | 4.6329 | 76.48 | -0.2513 | -0.0596 | 0.1917 | 1,150.8306 | 0.136589 | -421.834072 | -421.826282 | -421.825338 | -421.86705 | 29.019 | O=CC1=CCCC2OC12 | O=CC1=CCCC2OC12 | true | CCC1CCCC2CC12 | C1=CC2OC2CC1 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
115,682 | 2.388 | 1.21236 | 0.98881 | 4.3162 | 75.55 | -0.2436 | 0.0175 | 0.2612 | 1,293.5952 | 0.17007 | -440.305952 | -440.29591 | -440.294966 | -440.342071 | 35.393 | CCC1OCC1C(N)=O | CCC1OCC1C(N)=O | true | CCC1CCC1C(C)C | C1COC1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
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