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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
122,046 | 2.33154 | 0.93855 | 0.75946 | 1.9039 | 72.85 | -0.2555 | -0.0489 | 0.2066 | 1,503.6414 | 0.131327 | -458.907271 | -458.89697 | -458.896026 | -458.94432 | 35.213 | OCCOC(C=O)C#C | C#CC(C=O)OCCO | false | CCCCC(CC)CC | 128.127 | 31.7228 | -0.804 | 3 | 1 | |
117,416 | 5.6874 | 0.61188 | 0.58434 | 4.8635 | 76.21 | -0.2584 | 0.0209 | 0.2793 | 1,889.4217 | 0.146702 | -435.318271 | -435.307778 | -435.306834 | -435.356039 | 35.494 | CCNC(=O)NCC#N | CCNC(=O)NCC#N | true | CCCCC(C)CCC | 127.147 | 32.6884 | -0.17092 | 2 | 2 | |
80,313 | 3.68118 | 1.18361 | 1.13947 | 5.0775 | 76.39 | -0.2418 | -0.0476 | 0.1942 | 1,113.3469 | 0.125449 | -396.935209 | -396.927218 | -396.926273 | -396.967811 | 29.896 | CC1C2NC(=NC12)C#N | CC1C2N=C(C#N)NC12 | false | CCC1CC2C(C)C2C1 | C1=NC2CC2N1 | 121.143 | 32.9237 | -0.10142 | 3 | 1 |
100,883 | 2.27638 | 1.02049 | 0.74377 | 1.6813 | 88.5 | -0.2551 | 0.0522 | 0.3073 | 1,603.5552 | 0.20187 | -388.263722 | -388.252118 | -388.251174 | -388.30113 | 41.758 | CCC(O)C(CC)C#C | C#CC(CC)C(O)CC | false | CCC(C)C(CC)CC | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
27,109 | 3.23274 | 1.18119 | 0.9093 | 1.9555 | 65.34 | -0.2503 | -0.0209 | 0.2293 | 1,209.7473 | 0.099922 | -473.871922 | -473.863699 | -473.862755 | -473.906303 | 28.18 | CC1=C(OC=O)OC=N1 | Cc1ncoc1OC=O | false | CCCC1CCCC1C | c1cocn1 | 127.099 | 27.932 | 0.51822 | 4 | 0 |
63,023 | 2.30656 | 1.79453 | 1.38477 | 2.9083 | 71.4 | -0.2393 | 0.0201 | 0.2594 | 999.9396 | 0.147797 | -439.116132 | -439.107808 | -439.106864 | -439.148571 | 32.686 | CC1(O)C2CC2NC1=O | CC1(O)C(=O)NC2CC21 | false | CC1CC2CC2C1(C)C | O=C1CC2CC2N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
29,907 | 4.40426 | 1.02329 | 0.88221 | 3.6617 | 76.27 | -0.2174 | 0.0249 | 0.2423 | 1,312.1666 | 0.13703 | -418.019474 | -418.011211 | -418.010267 | -418.05328 | 29.592 | CN1C=NC(=C1)C1CO1 | Cn1cnc(C2CO2)c1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CO2)c[nH]1 | 124.143 | 31.901 | 0.4914 | 3 | 0 |
83,977 | 2.58017 | 1.67287 | 1.22245 | 4.4962 | 72.54 | -0.2332 | 0.0225 | 0.2557 | 1,050.6226 | 0.149147 | -439.110809 | -439.102728 | -439.101784 | -439.143767 | 29.765 | CN1C2CCOC2C1=O | CN1C(=O)C2OCCC21 | false | CC1C(C)C2CCCC12 | O=C1NC2CCOC12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
64,189 | 2.1781 | 1.46065 | 1.36423 | 3.4272 | 78.59 | -0.241 | -0.0124 | 0.2285 | 1,115.6673 | 0.179252 | -424.233489 | -424.223523 | -424.222579 | -424.267671 | 37.743 | CC1(O)CCC1(C)C=O | CC1(O)CCC1(C)C=O | true | CCC1(C)CCC1(C)C | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
31,680 | 5.59824 | 0.94413 | 0.81206 | 6.0951 | 68.12 | -0.2437 | -0.0522 | 0.1915 | 1,328.869 | 0.100258 | -473.851425 | -473.843297 | -473.842353 | -473.884938 | 28.116 | COC1=NC(C=O)=CO1 | COc1nc(C=O)co1 | false | CCC1CCC(CC)C1 | c1cocn1 | 127.099 | 28.4425 | 0.4957 | 4 | 0 |
1,316 | 3.15426 | 2.51068 | 2.04398 | 1.2493 | 67.11 | -0.2513 | 0.076 | 0.3273 | 769.6888 | 0.170399 | -310.918831 | -310.910861 | -310.909916 | -310.95008 | 30.701 | CC1CCC1(C)O | CC1CCC1(C)O | true | CC1CCC1(C)C | C1CCC1 | 100.161 | 29.0218 | 1.1673 | 1 | 1 |
30,411 | 2.63273 | 1.59279 | 0.99954 | 2.1443 | 80 | -0.202 | -0.0224 | 0.1796 | 1,138.5566 | 0.125622 | -434.091759 | -434.083533 | -434.082588 | -434.12467 | 30.699 | CN=C1N=COC=C1N | CN=c1ncocc1N | false | CCC1CCCCC1C | N=c1ccocn1 | 125.131 | 32.4024 | -0.2127 | 4 | 1 |
71,729 | 2.57794 | 2.01779 | 1.48387 | 1.3003 | 77.54 | -0.2159 | 0.073 | 0.2889 | 948.0675 | 0.159696 | -385.846432 | -385.838921 | -385.837977 | -385.87769 | 31.156 | CC12CC3C4C3C1(O)C24 | CC12CC3C4C3C1(O)C42 | false | CC12CC3C4C3C1(C)C42 | C1C2C3C2C2C1C32 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
97,676 | 3.08398 | 0.78492 | 0.72304 | 0.9417 | 81.24 | -0.2518 | 0.0267 | 0.2784 | 1,634.8245 | 0.157324 | -422.975386 | -422.965386 | -422.964441 | -423.011647 | 35.83 | OCC#CC1(O)CCC1 | OCC#CC1(O)CCC1 | true | CCCCC1(C)CCC1 | C1CCC1 | 126.155 | 33.6626 | -0.1029 | 2 | 2 |
99,666 | 2.69349 | 1.16467 | 0.9592 | 3.7371 | 78.86 | -0.2597 | 0.0347 | 0.2944 | 1,316.5562 | 0.170523 | -403.15148 | -403.141894 | -403.14095 | -403.186725 | 33.978 | CCC(C#N)C1CCO1 | CCC(C#N)C1CCO1 | true | CCC(CC)C1CCC1 | C1COC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
59,203 | 2.93009 | 1.07271 | 1.03823 | 3.1684 | 71.79 | -0.2395 | 0.06 | 0.2995 | 1,260.8844 | 0.15717 | -460.081113 | -460.07208 | -460.071136 | -460.114862 | 34.244 | CC(O)C1C2OC1C2O | CC(O)C1C2OC1C2O | true | CC(C)C1C2CC1C2C | C1C2CC1O2 | 130.143 | 29.8386 | -0.8747 | 3 | 2 |
17,175 | 3.99235 | 1.83166 | 1.59087 | 1.6526 | 71.37 | -0.2275 | 0.0873 | 0.3148 | 880.6921 | 0.153394 | -347.71922 | -347.712064 | -347.71112 | -347.750607 | 27.889 | CCC12OC3C1CC23 | CCC12OC3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3OC2C13 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
18,443 | 3.07365 | 2.10757 | 1.62057 | 1.8846 | 66.88 | -0.2343 | 0.033 | 0.2673 | 822.6575 | 0.11794 | -362.566714 | -362.559289 | -362.558344 | -362.598129 | 28.235 | OC1CN2C(C#C)C12 | C#CC1C2C(O)CN12 | false | CCC1C2CC(C)C12 | C1CN2CC12 | 109.128 | 29.1218 | -0.9531 | 2 | 1 |
19,920 | 4.52887 | 1.55314 | 1.40092 | 2.8199 | 63.15 | -0.2316 | 0.0521 | 0.2837 | 904.3773 | 0.129869 | -383.639283 | -383.632166 | -383.631222 | -383.671355 | 27.224 | OCC1C2C3OC3C12 | OCC1C2C3OC3C12 | true | CCC1C2C3CC3C12 | C1C2C1C1OC21 | 112.128 | 26.2168 | -0.3781 | 2 | 1 |
48,187 | 7.50823 | 0.58917 | 0.55004 | 3.3783 | 64.81 | -0.2813 | -0.0994 | 0.1819 | 1,826.7397 | 0.098207 | -473.860258 | -473.850878 | -473.849934 | -473.896692 | 30.501 | O=CC(=O)OCCC#N | N#CCCOC(=O)C=O | false | CCCCCC(C)CC | 127.099 | 27.253 | -0.35782 | 4 | 0 | |
59,258 | 2.44733 | 1.24416 | 1.06191 | 1.1249 | 78.43 | -0.2402 | 0.0693 | 0.3095 | 1,251.6712 | 0.181043 | -424.19034 | -424.180782 | -424.179838 | -424.224596 | 36.535 | CC(O)C1C2CCC12O | CC(O)C1C2CCC21O | false | CC(C)C1C2CCC21C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
44,333 | 3.1627 | 1.91384 | 1.53522 | 3.5659 | 72.34 | -0.2215 | 0.0005 | 0.2221 | 869.068 | 0.127843 | -400.779636 | -400.773388 | -400.772444 | -400.809989 | 26.209 | O=C1NC2C3C=CC1C23 | O=C1NC2C3C=CC1C32 | false | CC1CC2C3CCC1C32 | O=C1NC2C3C=CC1C32 | 121.139 | 31.5407 | -0.0832 | 1 | 1 |
55,458 | 3.23255 | 1.18715 | 0.92595 | 2.829 | 72.35 | -0.2413 | -0.0184 | 0.223 | 1,262.53 | 0.158542 | -460.176717 | -460.167898 | -460.166954 | -460.211287 | 32.37 | CC(=O)C1COCCO1 | CC(=O)C1COCCO1 | true | CC(C)C1CCCCC1 | C1COCCO1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
48,738 | 4.14122 | 1.24963 | 1.14957 | 4.013 | 76.87 | -0.2357 | -0.0401 | 0.1956 | 1,096.1824 | 0.147999 | -401.884212 | -401.876708 | -401.875763 | -401.91615 | 29.412 | O=CC12CN1C1CCC21 | O=CC12CN1C1CCC12 | false | CCC12CC1C1CCC12 | C1CC2C1C1CN21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
83,280 | 2.76489 | 1.36661 | 1.22155 | 0.8515 | 78.54 | -0.223 | 0.0801 | 0.3031 | 1,151.2511 | 0.182308 | -424.205648 | -424.196643 | -424.195699 | -424.239514 | 33.892 | CC1C2OCC(C)OC12 | CC1COC2C(C)C2O1 | false | CC1CCC2C(C)C2C1 | C1COC2CC2O1 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
131,264 | 2.95391 | 1.34171 | 0.9898 | 0.6109 | 75.37 | -0.207 | 0.0248 | 0.2318 | 1,181.0124 | 0.137429 | -418.00812 | -417.999834 | -417.99889 | -418.042298 | 30.926 | OC1=CNN=C1C1CC1 | Oc1c[nH]nc1C1CC1 | false | CC1CCCC1C1CC1 | c1cc(C2CC2)n[nH]1 | 124.143 | 32.2275 | 0.9927 | 2 | 2 |
30,736 | 3.15273 | 1.22217 | 0.89187 | 2.7652 | 76.92 | -0.1693 | 0.0483 | 0.2176 | 1,287.3951 | 0.146334 | -439.102842 | -439.093003 | -439.092059 | -439.13797 | 35.016 | CNC1=C(C)C(O)=CO1 | CNc1occ(O)c1C | false | CCC1CCC(C)C1C | c1ccoc1 | 127.143 | 34.6565 | 1.33532 | 3 | 2 |
84,367 | 2.44063 | 1.361 | 1.14444 | 0.1607 | 93.57 | -0.233 | 0.0267 | 0.2596 | 1,262.2994 | 0.228447 | -352.379199 | -352.369327 | -352.368383 | -352.412785 | 39.612 | CC1C=CC(C)(C)C1C | CC1C=CC(C)(C)C1C | true | CC1CCC(C)(C)C1C | C1=CCCC1 | 124.227 | 41.249 | 2.8546 | 0 | 0 |
33,996 | 3.48121 | 1.33988 | 1.10866 | 1.7848 | 79.93 | -0.2473 | 0.0183 | 0.2656 | 1,107.2752 | 0.135678 | -384.653996 | -384.646152 | -384.645208 | -384.686166 | 30.738 | C#CC12CC=CCC1O2 | C#CC12CC=CCC1O2 | true | CCC12CCCCC1C2 | C1=CCC2OC2C1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
28,610 | 5.61402 | 0.94314 | 0.85088 | 3.2534 | 69 | -0.2026 | 0.0309 | 0.2335 | 1,292.3774 | 0.113838 | -453.957873 | -453.950114 | -453.949169 | -453.990828 | 28.701 | OC1=NC=C(N1)C1CO1 | Oc1ncc(C2CO2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1ncc(C2CO2)[nH]1 | 126.115 | 28.9455 | 0.1866 | 3 | 2 |
68,971 | 2.63933 | 1.66511 | 1.21185 | 4.5177 | 74.51 | -0.2679 | -0.0298 | 0.2381 | 1,029.8766 | 0.123577 | -400.757446 | -400.749513 | -400.748569 | -400.789651 | 30.301 | CC12CC=CC1(O2)C#N | CC12CC=CC1(C#N)O2 | false | CCC12CCCC1(C)C2 | C1=CC2OC2C1 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
12,289 | 4.2572 | 1.4179 | 1.21426 | 3.1758 | 63.96 | -0.2454 | 0.0575 | 0.3029 | 1,021.6849 | 0.153056 | -422.048628 | -422.0403 | -422.039355 | -422.081458 | 31.05 | COC1CC(O)C1O | COC1CC(O)C1O | true | CCC1CC(C)C1C | C1CCC1 | 118.132 | 27.4276 | -0.8731 | 3 | 2 |
115,085 | 2.80755 | 1.3612 | 1.00498 | 2.6932 | 77.47 | -0.2315 | -0.0169 | 0.2146 | 1,206.8774 | 0.158814 | -423.04705 | -423.038276 | -423.037331 | -423.080721 | 32.47 | COC1CC=CCC1=O | COC1CC=CCC1=O | true | CCC1CCCCC1C | O=C1CC=CCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
79,681 | 2.54426 | 1.56493 | 1.20833 | 3.3549 | 78.4 | -0.2251 | -0.0256 | 0.1995 | 1,076.3707 | 0.146176 | -401.860116 | -401.85189 | -401.850946 | -401.892752 | 31.539 | CN1C2C3CC3C12C=O | CN1C2C3CC3C21C=O | false | CCC12C(C)C1C1CC12 | C1C2C1C1NC21 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
57,894 | 2.37769 | 1.12685 | 1.07346 | 1.7665 | 79.28 | -0.243 | -0.0247 | 0.2183 | 1,311.4289 | 0.179145 | -424.233145 | -424.222674 | -424.22173 | -424.26908 | 37.445 | CC(C)C(=O)C1OC1C | CC(C)C(=O)C1OC1C | true | CC(C)C(C)C1CC1C | C1CO1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
21,232 | 3.18016 | 1.98183 | 1.30314 | 2.7976 | 66.92 | -0.2193 | 0.0329 | 0.2523 | 933.3351 | 0.131088 | -379.93198 | -379.92377 | -379.922825 | -379.965427 | 28.594 | COC1=C(C)C=NN1 | COc1[nH]ncc1C | false | CCC1CCCC1C | c1cn[nH]c1 | 112.132 | 29.8767 | 0.72672 | 2 | 1 |
72,796 | 2.53608 | 1.80328 | 1.41303 | 2.4863 | 72.12 | -0.2496 | 0.0111 | 0.2607 | 981.2045 | 0.148611 | -439.069863 | -439.062089 | -439.061145 | -439.101886 | 30.128 | CC12COC1=NCCO2 | CC12COC1=NCCO2 | true | CC12CCCCC1CC2 | C1COC2COC2=N1 | 127.143 | 32.611 | 0.204 | 3 | 0 |
46,475 | 2.92207 | 1.52357 | 1.09873 | 4.3871 | 66.2 | -0.2376 | -0.1027 | 0.1349 | 1,056.1898 | 0.111494 | -457.770608 | -457.762812 | -457.761868 | -457.803509 | 28.715 | O=C1CCC2(CO2)C1=O | O=C1CCC2(CO2)C1=O | true | CC1CCC2(CC2)C1C | O=C1CCC2(CO2)C1=O | 126.111 | 27.931 | -0.3126 | 3 | 0 |
50,340 | 2.99519 | 1.47341 | 1.33399 | 2.9996 | 74.1 | -0.2411 | -0.0243 | 0.2168 | 1,024.0268 | 0.161418 | -423.046096 | -423.038724 | -423.03778 | -423.078131 | 28.985 | O=CC1CC2CC1CO2 | O=CC1CC2CC1CO2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
115,589 | 2.7188 | 1.03182 | 0.95017 | 3.6732 | 74.5 | -0.2477 | 0.0499 | 0.2976 | 1,362.8742 | 0.180247 | -461.337127 | -461.326863 | -461.325919 | -461.372826 | 37.275 | CCC1(O)COC1CO | CCC1(O)COC1CO | true | CCC1CCC1(C)CC | C1COC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
57,086 | 2.96647 | 1.18363 | 0.91321 | 1.2202 | 82.74 | -0.2374 | 0.0179 | 0.2553 | 1,285.8385 | 0.158558 | -385.861625 | -385.852558 | -385.851614 | -385.895778 | 34.088 | OC(C#C)C1CCC=C1 | C#CC(O)C1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 122.167 | 36.7038 | 0.9467 | 1 | 1 |
9,503 | 2.69499 | 1.82381 | 1.67222 | 1.0214 | 65.46 | -0.2281 | -0.0287 | 0.1994 | 887.7671 | 0.139923 | -400.977996 | -400.969276 | -400.968332 | -401.011316 | 31.263 | CC1(NCC1O)C=O | CC1(C=O)NCC1O | false | CCC1(C)CCC1C | C1CNC1 | 115.132 | 28.4785 | -1.0919 | 3 | 2 |
1,048 | 7.38584 | 2.08673 | 1.64418 | 3.0463 | 59.96 | -0.1782 | 0.063 | 0.2411 | 734.5473 | 0.114342 | -324.593866 | -324.587081 | -324.586137 | -324.626459 | 24.416 | COC1=CC=CN1 | COc1ccc[nH]1 | false | CCC1CCCC1 | c1cc[nH]c1 | 97.117 | 27.3447 | 1.0233 | 1 | 1 |
119,484 | 3.95784 | 0.929 | 0.86684 | 1.8976 | 82.04 | -0.225 | 0.0656 | 0.2906 | 1,435.8363 | 0.181365 | -387.016607 | -387.007851 | -387.006906 | -387.050443 | 33.752 | CCCC12CC1C1OC21 | CCCC12CC1C1OC12 | false | CCCC12CC1C1CC12 | C1C2C1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
6,270 | 3.339 | 1.1787 | 1.07566 | 2.3846 | 67.37 | -0.2494 | -0.0744 | 0.175 | 1,175.3943 | 0.140048 | -401.046992 | -401.037786 | -401.036842 | -401.082232 | 31.904 | CC(C)NC(=O)C=O | CC(C)NC(=O)C=O | true | CCC(C)CC(C)C | 115.132 | 29.3427 | -0.2901 | 2 | 1 | |
109,607 | 1.93193 | 1.33541 | 0.99959 | 1.1042 | 86.81 | -0.2332 | 0.0345 | 0.2677 | 1,326.5822 | 0.178814 | -387.047383 | -387.03664 | -387.035696 | -387.082954 | 39.507 | CCC1C(C)C1(O)C#C | C#CC1(O)C(C)C1CC | false | CCC1C(C)C1(C)CC | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
126,383 | 2.76858 | 1.48169 | 0.97658 | 1.3553 | 75.41 | -0.2584 | -0.086 | 0.1724 | 1,166.477 | 0.123976 | -434.051266 | -434.043033 | -434.042089 | -434.084778 | 29.933 | CCC1=NC=NOC1=N | CCc1ncnoc1=N | false | CCC1CCCCC1C | N=c1cncno1 | 125.131 | 29.5307 | 0.11147 | 4 | 1 |
132,736 | 2.26648 | 1.77292 | 1.00191 | 2.4349 | 79.94 | -0.2037 | 0.0089 | 0.2126 | 1,127.635 | 0.136652 | -426.050522 | -426.0424 | -426.041456 | -426.082746 | 31.889 | CC1=C(N)C=CC=C1F | Cc1c(N)cccc1F | false | CC1CCCC(C)C1C | c1ccccc1 | 125.146 | 35.5494 | 1.71632 | 1 | 1 |
21,549 | 3.69705 | 1.91704 | 1.26345 | 5.2281 | 58.76 | -0.2525 | -0.0886 | 0.1639 | 855.5094 | 0.071783 | -430.697066 | -430.690264 | -430.68932 | -430.728196 | 24.215 | NC1=C(ON=N1)C=O | Nc1nnoc1C=O | false | CCC1CCCC1C | c1conn1 | 113.076 | 24.0979 | -0.5357 | 5 | 1 |
112,044 | 2.34399 | 1.40125 | 1.02387 | 0.1094 | 90.85 | -0.2336 | 0.027 | 0.2606 | 1,283.8165 | 0.206448 | -351.159145 | -351.150154 | -351.149209 | -351.192874 | 35.242 | CCC1C=CCC11CC1 | CCC1C=CCC12CC2 | false | CCC1CCCC12CC2 | C1=CCC2(C1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
67,533 | 2.49571 | 1.89419 | 1.5406 | 5.224 | 63.62 | -0.2657 | 0.0028 | 0.2685 | 904.2613 | 0.111669 | -457.730984 | -457.72373 | -457.722786 | -457.762556 | 27.757 | CC12C3OC3C1OC2=O | CC12C(=O)OC1C1OC12 | false | CC1CC2C3CC3C12C | O=C1OC2C3OC3C12 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
81,600 | 3.63556 | 0.94232 | 0.89421 | 0.7822 | 89.29 | -0.2563 | 0.0594 | 0.3157 | 1,410.2094 | 0.182049 | -349.868787 | -349.859933 | -349.858988 | -349.902597 | 34.537 | CC1C2CC1C2CC#C | C#CCC1C2CC1C2C | false | CCCC1C2CC1C2C | C1C2CC1C2 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
12,606 | 3.27393 | 2.2844 | 1.36875 | 2.8948 | 60.44 | -0.2605 | -0.0065 | 0.254 | 845.2376 | 0.108668 | -415.924668 | -415.917375 | -415.916431 | -415.95655 | 25.739 | CN1C(=N)COC1=O | CN1C(=N)COC1=O | true | CC1CCC(C)C1C | N=C1COC(=O)N1 | 114.104 | 26.8377 | 0.04567 | 3 | 1 |
1,777 | 3.87991 | 2.13336 | 1.7284 | 2.7741 | 65.58 | -0.2468 | -0.0195 | 0.2272 | 798.3756 | 0.146188 | -309.728493 | -309.720367 | -309.719423 | -309.760551 | 28.993 | CC1CC1(C)C=O | CC1CC1(C)C=O | true | CCC1(C)CC1C | C1CC1 | 98.145 | 27.952 | 1.2314 | 1 | 0 |
48,070 | 2.8025 | 1.48724 | 1.14649 | 1.7535 | 70.39 | -0.2488 | -0.1035 | 0.1452 | 1,062.7806 | 0.12371 | -437.822536 | -437.814613 | -437.813669 | -437.855813 | 28.933 | O=CC(=O)C12CC(C1)N2 | O=CC(=O)C12CC(C1)N2 | true | CCC(C)C12CC(C1)C2 | C1C2CC1N2 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
122,967 | 5.47964 | 0.51705 | 0.49231 | 0.3298 | 87.99 | -0.2483 | 0.09 | 0.3383 | 2,354.4521 | 0.225341 | -426.617219 | -426.605136 | -426.604191 | -426.656108 | 41.456 | CCCOCC(C)OC | CCCOCC(C)OC | true | CCCCCC(C)CC | 132.203 | 37.581 | 1.4479 | 2 | 0 | |
63,639 | 3.25387 | 0.98587 | 0.92126 | 1.0718 | 91.03 | -0.2186 | 0.0807 | 0.2993 | 1,442.3083 | 0.216312 | -368.382057 | -368.372199 | -368.371255 | -368.416892 | 37.593 | CC1(C)CN1C1CCC1 | CC1(C)CN1C1CCC1 | true | CC1(C)CC1C1CCC1 | C1CC(N2CC2)C1 | 125.215 | 38.424 | 1.6331 | 1 | 0 |
57,704 | 2.7736 | 0.86906 | 0.76985 | 4.208 | 73.21 | -0.2644 | -0.0469 | 0.2175 | 1,490.0114 | 0.144065 | -439.110637 | -439.100365 | -439.09942 | -439.146798 | 36.017 | CC(O)(CCC#N)C=O | CC(O)(C=O)CCC#N | false | CCCCC(C)(C)CC | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
69,744 | 2.84255 | 1.51151 | 1.26183 | 2.9213 | 79.25 | -0.2263 | -0.021 | 0.2053 | 1,066.921 | 0.15871 | -385.86058 | -385.852681 | -385.851736 | -385.892761 | 31.434 | CC12CC1C1CC(=O)C21 | CC12CC1C1CC(=O)C12 | false | CC1CC2C3CC3(C)C12 | O=C1CC2C3CC3C12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
105,481 | 1.92339 | 1.7687 | 1.13675 | 2.9163 | 71.21 | -0.2395 | -0.0322 | 0.2073 | 1,133.2027 | 0.157132 | -460.161287 | -460.151787 | -460.150843 | -460.196183 | 34.268 | CC(=O)C1(CO)CCO1 | CC(=O)C1(CO)CCO1 | true | CCC1(C(C)C)CCC1 | C1COC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
15,546 | 3.28675 | 1.84558 | 1.27756 | 4.0551 | 71.03 | -0.2362 | 0.0055 | 0.2418 | 952.2258 | 0.142844 | -363.901392 | -363.89371 | -363.892766 | -363.933608 | 28.204 | CC1C=CCN1C=O | CC1C=CCN1C=O | true | CCC1CCCC1C | C1=CCNC1 | 111.144 | 31.372 | 0.4031 | 1 | 0 |
56,644 | 2.30235 | 1.22085 | 1.01777 | 4.4818 | 82.72 | -0.2566 | 0.0245 | 0.2811 | 1,293.3298 | 0.181442 | -383.270678 | -383.260344 | -383.259399 | -383.305675 | 38.104 | CC1CC1(C)C(N)C#N | CC1CC1(C)C(N)C#N | true | CCC(C)C1(C)CC1C | C1CC1 | 124.187 | 35.4764 | 0.88338 | 2 | 1 |
66,593 | 3.05142 | 1.88836 | 1.60679 | 0.3574 | 69.54 | -0.237 | 0.0675 | 0.3045 | 872.382 | 0.137808 | -421.770225 | -421.763734 | -421.762789 | -421.800719 | 27.244 | OC12C3C1C1C3OCC21 | OC12C3COC4C3C1C42 | false | CC12C3CCC4C3C1C42 | C1OC2C3C1C1C2C31 | 124.139 | 28.6498 | -0.3781 | 2 | 1 |
97,933 | 6.11939 | 0.52378 | 0.5091 | 2.8713 | 82.09 | -0.2509 | 0.0327 | 0.2836 | 2,161.6673 | 0.156419 | -422.970624 | -422.960153 | -422.959209 | -423.008657 | 35.948 | CC1OC1CC#CCO | CC1OC1CC#CCO | true | CCCCCC1CC1C | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
26,588 | 2.32147 | 1.86255 | 1.04065 | 6.0093 | 76.49 | -0.21 | -0.0301 | 0.18 | 1,090.2328 | 0.124782 | -437.959584 | -437.951303 | -437.950358 | -437.992212 | 31.461 | CC1=C(N)C=COC1=O | Cc1c(N)ccoc1=O | false | CC1CCCC(C)C1C | O=c1cccco1 | 125.127 | 34.1274 | 0.53042 | 3 | 1 |
41,586 | 3.49209 | 1.58537 | 1.41367 | 0.7094 | 73.48 | -0.2355 | -0.0105 | 0.225 | 947.7495 | 0.137675 | -421.757161 | -421.75043 | -421.749486 | -421.788362 | 26.594 | C1OC2C1C1OCC=C21 | C1=C2C(OC1)C1COC21 | false | C1CC2C(C1)C1CCC21 | C1=C2C(OC1)C1COC21 | 124.139 | 31.053 | 0.3402 | 2 | 0 |
32,718 | 7.06074 | 0.77393 | 0.70061 | 2.4966 | 78.13 | -0.2164 | -0.0327 | 0.1837 | 1,545.5982 | 0.112622 | -453.971435 | -453.962966 | -453.962022 | -454.007048 | 28.516 | COC=NC1=NC=CO1 | COC=Nc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 126.115 | 31.664 | 0.9808 | 4 | 0 |
130,315 | 3.08106 | 1.32159 | 1.01123 | 3.4638 | 68.36 | -0.2303 | -0.0486 | 0.1817 | 1,122.1013 | 0.11284 | -453.948942 | -453.940848 | -453.939904 | -453.982088 | 29.49 | NC1=NOC=C1CC=O | Nc1nocc1CC=O | false | CCCC1CCCC1C | c1cnoc1 | 126.115 | 30.6834 | -0.0018 | 4 | 1 |
11,795 | 4.02295 | 1.7471 | 1.59374 | 2.3977 | 67.14 | -0.2462 | 0.0811 | 0.3272 | 870.2312 | 0.155528 | -384.915833 | -384.908886 | -384.907942 | -384.946819 | 27.727 | OCC12CC(C1)CO2 | OCC12CC(CO1)C2 | false | CCC12CCC(C1)C2 | C1OC2CC1C2 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
12,959 | 2.7581 | 2.26005 | 1.69902 | 1.4855 | 55.48 | -0.2487 | 0.0061 | 0.2547 | 783.7146 | 0.094145 | -435.6832 | -435.676038 | -435.675094 | -435.714319 | 27.019 | OC1C2OC(=N)C12O | N=C1OC2C(O)C12O | false | CC1CC2C(C)C12C | N=C1OC2CC12 | 115.088 | 23.5563 | -1.53193 | 4 | 3 |
132,048 | 2.35702 | 1.83722 | 1.0391 | 5.1949 | 68.86 | -0.2343 | -0.0543 | 0.18 | 1,060.8257 | 0.099839 | -481.848809 | -481.841045 | -481.840101 | -481.881397 | 28.462 | CC1=C(F)C(=O)OC=C1 | Cc1ccoc(=O)c1F | false | CC1CCCC(C)C1C | O=c1cccco1 | 128.102 | 29.673 | 1.08732 | 2 | 0 |
4,135 | 5.02462 | 1.32461 | 1.26693 | 1.4886 | 73.3 | -0.2339 | 0.0363 | 0.2702 | 1,015.9136 | 0.141967 | -363.760384 | -363.752821 | -363.751877 | -363.791998 | 29.049 | CC1C2CC1C2=NO | CC1C2CC1C2=NO | true | CCC1C2CC1C2C | N=C1C2CC1C2 | 111.144 | 29.9825 | 1.1024 | 2 | 1 |
12,278 | 2.90929 | 1.56696 | 1.27361 | 2.7841 | 70.48 | -0.2436 | 0.07 | 0.3136 | 1,052.2952 | 0.176228 | -386.125976 | -386.117001 | -386.116057 | -386.159749 | 32.966 | CC1OC(CO)C1C | CC1OC(CO)C1C | true | CCC1CC(C)C1C | C1COC1 | 116.16 | 30.5848 | 0.4021 | 2 | 1 |
124,598 | 2.70753 | 1.33113 | 1.10954 | 5.5181 | 69.25 | -0.2517 | -0.0063 | 0.2455 | 1,148.2767 | 0.135635 | -455.174204 | -455.165609 | -455.164665 | -455.208301 | 31.111 | CC(C)N1C=NOC1=O | CC(C)n1cnoc1=O | false | CC(C)C1CCCC1C | O=c1[nH]cno1 | 128.131 | 31.148 | 0.4172 | 4 | 0 |
33,226 | 5.46345 | 0.81759 | 0.7454 | 2.7606 | 71 | -0.207 | 0.0456 | 0.2525 | 1,491.8299 | 0.137121 | -455.170606 | -455.161995 | -455.161051 | -455.205152 | 31.093 | OCCOC1=NC=CN1 | OCCOc1ncc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 128.131 | 31.1685 | -0.2192 | 3 | 2 |
73,925 | 2.68841 | 1.45407 | 1.02288 | 5.5739 | 79.94 | -0.2147 | -0.0367 | 0.1781 | 1,139.8914 | 0.137032 | -418.005754 | -417.997731 | -417.996787 | -418.038187 | 30.779 | NC1=C(CN2CC12)C=O | NC1=C(C=O)CN2CC12 | false | CCC1CC2CC2C1C | C1=CC2CN2C1 | 124.143 | 32.6384 | -0.9041 | 3 | 1 |
4,932 | 6.83292 | 1.24666 | 1.06848 | 0.4782 | 68.49 | -0.2004 | 0.0288 | 0.2292 | 1,097.1717 | 0.129952 | -383.76212 | -383.754183 | -383.753239 | -383.79449 | 28.647 | COC1=COC(C)=C1 | COc1coc(C)c1 | false | CCC1CCC(C)C1 | c1ccoc1 | 112.128 | 29.997 | 1.59662 | 2 | 0 |
1,347 | 4.32251 | 2.36837 | 2.31433 | 1.4328 | 60.43 | -0.2471 | 0.0256 | 0.2727 | 681.1161 | 0.137006 | -325.800949 | -325.793924 | -325.79298 | -325.83194 | 25.909 | CC1(C)COC=N1 | CC1(C)COC=N1 | true | CC1(C)CCCC1 | C1=NCCO1 | 99.133 | 28.523 | 0.8235 | 2 | 0 |
63,917 | 2.90001 | 1.57055 | 1.53119 | 1.629 | 80.15 | -0.2226 | 0.0859 | 0.3086 | 1,008.5423 | 0.183209 | -387.064063 | -387.056263 | -387.055319 | -387.095659 | 32.379 | CC1(C)CC2OC3C2C13 | CC1(C)CC2OC3C2C31 | false | CC1(C)CC2CC3C2C31 | C1CC2C3OC1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
115,133 | 3.1463 | 1.28354 | 0.94349 | 4.9291 | 66.76 | -0.2294 | -0.0702 | 0.1592 | 1,193.5328 | 0.124052 | -475.054726 | -475.046098 | -475.045154 | -475.088601 | 30.663 | COC1CNC(=O)C1=O | COC1CNC(=O)C1=O | true | CCC1CCC(C)C1C | O=C1CCNC1=O | 129.115 | 28.8137 | -1.2997 | 3 | 1 |
87,354 | 2.12184 | 1.22854 | 0.88737 | 3.2075 | 74.72 | -0.2504 | -0.0506 | 0.1998 | 1,325.8294 | 0.144568 | -439.082725 | -439.072991 | -439.072046 | -439.118429 | 33.915 | CC1NC1(CC=O)C=O | CC1NC1(C=O)CC=O | false | CCCC1(CC)CC1C | C1CN1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
119,026 | 2.32492 | 1.11509 | 0.84688 | 4.4109 | 76.47 | -0.2571 | 0.0328 | 0.2898 | 1,394.2961 | 0.158471 | -419.183819 | -419.174093 | -419.173149 | -419.219252 | 34.286 | COCC1(CC#N)CN1 | COCC1(CC#N)CN1 | true | CCCC1(CCC)CC1 | C1CN1 | 126.159 | 32.8397 | -0.11152 | 3 | 1 |
22,798 | 2.60018 | 1.53386 | 0.9705 | 4.2345 | 76.14 | -0.2382 | -0.0528 | 0.1854 | 1,137.3673 | 0.114005 | -453.945884 | -453.938045 | -453.937101 | -453.978601 | 29.286 | ON=C1C=CCNC1=O | O=C1NCC=CC1=NO | false | CCC1CCCCC1C | N=C1C=CCNC1=O | 126.115 | 31.3712 | -0.4974 | 3 | 2 |
52,647 | 3.29959 | 0.82206 | 0.73945 | 1.2436 | 78.9 | -0.2438 | -0.0977 | 0.1461 | 1,573.01 | 0.131336 | -421.821654 | -421.810942 | -421.809998 | -421.859656 | 35.371 | CC#CC(C)C(=O)C=O | CC#CC(C)C(=O)C=O | true | CCCC(C)C(C)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
27,214 | 3.32021 | 1.55484 | 1.07299 | 1.0335 | 82.99 | -0.1984 | -0.0035 | 0.1949 | 1,093.771 | 0.137675 | -384.734829 | -384.72743 | -384.726486 | -384.766652 | 28.815 | CC1=C2CC=CC2=CO1 | Cc1occ2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cc2cocc2C1 | 120.151 | 36.183 | 2.15732 | 1 | 0 |
3,326 | 6.07731 | 1.87082 | 1.68625 | 1.4391 | 60.34 | -0.2261 | 0.082 | 0.3082 | 767.2757 | 0.137696 | -325.718488 | -325.711711 | -325.710766 | -325.74921 | 25.348 | OCC1CC2NC12 | OCC1CC2NC12 | true | CCC1CC2CC12 | C1CC2NC12 | 99.133 | 25.9045 | -0.661 | 2 | 2 |
26,284 | 3.49725 | 1.22608 | 0.9194 | 1.8967 | 92.75 | -0.1842 | 0.0128 | 0.197 | 1,287.6573 | 0.172944 | -366.069575 | -366.060859 | -366.059915 | -366.103239 | 32.806 | CN(C)C1=CC=CC=C1 | CN(C)c1ccccc1 | false | CC(C)C1CCCCC1 | c1ccccc1 | 121.183 | 40.769 | 1.7526 | 1 | 0 |
66,783 | 3.41538 | 2.05238 | 1.76669 | 2.6176 | 68.42 | -0.2224 | 0.0577 | 0.2801 | 801.5231 | 0.126421 | -400.661331 | -400.65552 | -400.654576 | -400.691035 | 25.521 | OC12C3C1C1C3C3C2N13 | OC12C3C4C(C31)N1C4C12 | false | CC12C3C4C3C3C4C1C32 | C12C3C1C1C4C2C3N14 | 121.139 | 28.6228 | -0.9581 | 2 | 1 |
19,983 | 3.63568 | 1.51263 | 1.20135 | 0.8356 | 75.98 | -0.2309 | 0.0344 | 0.2653 | 1,025.7219 | 0.140883 | -326.641267 | -326.633359 | -326.632415 | -326.673702 | 29.965 | C#CC1CN1C1CC1 | C#CC1CN1C1CC1 | true | CCC1CC1C1CC1 | C1CC1N1CC1 | 107.156 | 32.349 | 0.4662 | 1 | 0 |
108,788 | 2.96999 | 1.03415 | 0.92963 | 2.2662 | 82.03 | -0.2252 | 0.0259 | 0.2511 | 1,377.1034 | 0.179992 | -424.234087 | -424.224002 | -424.223057 | -424.269187 | 36.946 | CC1(C)OCC(CO)=C1 | CC1(C)C=C(CO)CO1 | false | CCC1CCC(C)(C)C1 | C1=CCOC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
128,873 | 9.94691 | 0.67305 | 0.63039 | 2.5582 | 76.82 | -0.3009 | -0.1048 | 0.1961 | 1,566.1526 | 0.05475 | -430.404824 | -430.397847 | -430.396903 | -430.437178 | 24.17 | N#CC#CC1=NON=C1 | N#CC#Cc1cnon1 | false | CCCCC1CCCC1 | c1cnon1 | 119.083 | 26.789 | -0.05532 | 4 | 0 |
47,885 | 2.37627 | 1.69644 | 1.25675 | 3.666 | 61.77 | -0.2372 | -0.0689 | 0.1683 | 1,000.5398 | 0.111874 | -494.910012 | -494.902129 | -494.901185 | -494.943087 | 28.582 | O=C1COCOCC1=O | O=C1COCOCC1=O | true | CC1CCCCCC1C | O=C1COCOCC1=O | 130.099 | 26.785 | -0.8711 | 4 | 0 |
44,938 | 2.61413 | 1.81026 | 1.55543 | 3.5151 | 75.01 | -0.2332 | 0.0004 | 0.2336 | 933.9379 | 0.152049 | -402.00607 | -401.999316 | -401.998372 | -402.036949 | 28.057 | O=C1NC2CC1CC=C2 | O=C1NC2C=CCC1C2 | false | CC1CC2CCCC1C2 | O=C1NC2C=CCC1C2 | 123.155 | 33.7947 | 0.451 | 1 | 1 |
96,087 | 2.44414 | 1.49167 | 1.08237 | 1.9132 | 77.91 | -0.2482 | 0.0723 | 0.3205 | 1,166.9955 | 0.183359 | -424.22359 | -424.214921 | -424.213977 | -424.256357 | 34.723 | OC1CCCC2(O)CC12 | OC1CCCC2(O)CC12 | true | CC1CCCC2(C)CC12 | C1CCC2CC2C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
44,331 | 3.2932 | 1.93675 | 1.56021 | 2.8077 | 67.25 | -0.2469 | -0.0397 | 0.2072 | 842.1732 | 0.115503 | -416.811204 | -416.805083 | -416.804139 | -416.841695 | 24.791 | O=C1CC2C3N=CN1C23 | O=C1CC2C3N=CN1C23 | true | CC1CC2C3CCC1C32 | O=C1CC2C3N=CN1C23 | 122.127 | 31.021 | -0.3724 | 2 | 0 |
18,005 | 5.20964 | 1.49035 | 1.32297 | 3.6415 | 63.3 | -0.2478 | 0.018 | 0.2657 | 910.8388 | 0.119557 | -399.775616 | -399.768716 | -399.767772 | -399.807777 | 24.756 | O=CN1CC2OCC12 | O=CN1CC2OCC21 | false | CCC1CC2CCC12 | C1OC2CNC12 | 113.116 | 26.298 | -0.7742 | 2 | 0 |
66,650 | 4.0951 | 1.54987 | 1.42757 | 1.0245 | 69.84 | -0.2297 | 0.073 | 0.3027 | 924.6148 | 0.138002 | -421.767599 | -421.761115 | -421.760171 | -421.798088 | 27.164 | OC12C3C1C1OCC3C21 | OC12C3C4COC3C1C42 | false | CC12C3C4CCC3C1C42 | C1OC2C3C1C1C2C31 | 124.139 | 28.6498 | -0.3781 | 2 | 1 |
124,929 | 3.26927 | 1.27218 | 0.92634 | 3.2573 | 85.35 | -0.2242 | 0.0001 | 0.2242 | 1,238.3794 | 0.135108 | -380.877233 | -380.867859 | -380.866915 | -380.911907 | 33.55 | CC1=C(C)C(=NN1)C#C | C#Cc1n[nH]c(C)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 120.155 | 35.9967 | 1.00784 | 1 | 1 |
40,663 | 3.7848 | 1.18823 | 1.0028 | 1.6303 | 80.34 | -0.2329 | 0.0133 | 0.2462 | 1,202.1761 | 0.160569 | -385.858702 | -385.851128 | -385.850183 | -385.891112 | 29.841 | C1OC1C1C=CC2CC12 | C1=CC(C2CO2)C2CC12 | false | C1CC1C1CCC2CC21 | C1=CC(C2CO2)C2CC12 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
120,718 | 3.11911 | 0.81676 | 0.7308 | 3.7023 | 76.81 | -0.2486 | 0.0246 | 0.2732 | 1,588.3739 | 0.170268 | -440.305434 | -440.295265 | -440.29432 | -440.341331 | 36.581 | NC(=O)C1CC1CCO | NC(=O)C1CC1CCO | true | CCCC1CC1C(C)C | C1CC1 | 129.159 | 32.4942 | -0.5098 | 2 | 2 |
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