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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
23,117 | 1.96113 | 1.74936 | 0.95004 | 2.278 | 77.53 | -0.2405 | -0.0395 | 0.201 | 1,210.8802 | 0.135369 | -455.111166 | -455.102221 | -455.101276 | -455.145874 | 31.762 | CN=C1OCCC1=NO | CN=C1OCCC1=NO | true | CCC1CCCC1CC | N=C1CCOC1=N | 128.131 | 33.1495 | 0.2652 | 4 | 1 |
114,134 | 4.75735 | 0.82302 | 0.77002 | 2.0483 | 78.6 | -0.2431 | 0.0679 | 0.311 | 1,509.0607 | 0.182188 | -424.182935 | -424.173449 | -424.172505 | -424.217392 | 35.543 | OCC1CC2(CO)CC12 | OCC1CC2(CO)CC12 | true | CCC1CC2(CC)CC12 | C1CC2CC12 | 128.171 | 32.8186 | -0.0028 | 2 | 2 |
27,765 | 2.15757 | 1.96224 | 1.04758 | 2.9342 | 73.67 | -0.1702 | 0.0481 | 0.2183 | 1,091.7152 | 0.12669 | -434.06627 | -434.058301 | -434.057357 | -434.098873 | 29.992 | NC1=NC(O)=C2CCN12 | Nc1nc(O)c2n1CC2 | false | CC1CC(C)C2CCC12 | c1ncn2c1CC2 | 125.131 | 32.0082 | -0.273 | 4 | 2 |
67,447 | 2.54213 | 1.70613 | 1.6289 | 1.0638 | 79.39 | -0.2186 | 0.0206 | 0.2392 | 958.0523 | 0.161334 | -385.872788 | -385.865514 | -385.86457 | -385.903898 | 30.3 | OC12C3CC1CC=CC23 | OC12C3CC=CC1C2C3 | false | CC12C3CCCC1C2C3 | C1=CC2C3CC(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
13,533 | 2.8651 | 1.64139 | 1.16956 | 1.3126 | 77.56 | -0.2254 | 0.05 | 0.2754 | 1,073.1223 | 0.163085 | -327.859954 | -327.850783 | -327.849838 | -327.893575 | 33.71 | CC(C#C)C1CN1C | C#CC(C)C1CN1C | false | CCC(C)C1CC1C | C1CN1 | 109.172 | 34.415 | 0.5697 | 1 | 0 |
30,684 | 3.63794 | 0.95141 | 0.81078 | 0.879 | 84.29 | -0.218 | 0.0247 | 0.2426 | 1,468.4524 | 0.182726 | -387.127047 | -387.117812 | -387.116868 | -387.161629 | 34.545 | CCC(C)C1=COC=C1 | CCC(C)c1ccoc1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 124.183 | 37.414 | 2.7931 | 1 | 0 |
75,754 | 2.35997 | 1.53856 | 0.95341 | 3.6162 | 84.1 | -0.1955 | 0.0083 | 0.2037 | 1,253.5573 | 0.169574 | -403.214864 | -403.205058 | -403.204114 | -403.24923 | 35.571 | CN1C(=O)CC(C)=C1C | CC1=C(C)N(C)C(=O)C1 | false | CC1CC(C)C(C)C1C | O=C1CC=CN1 | 125.171 | 35.761 | 1.1424 | 1 | 0 |
67,621 | 2.85341 | 1.70246 | 1.4187 | 1.579 | 82.05 | -0.2152 | 0.086 | 0.3012 | 1,021.4787 | 0.171557 | -365.970914 | -365.963135 | -365.962191 | -366.002584 | 31.506 | CC12C3CN4C1C4(C)C23 | CC12C3CN4C1C4(C)C32 | false | CC12C3CC4C1C4(C)C32 | C1C2C3C2C2C3N12 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
75,247 | 3.43747 | 1.1108 | 0.99723 | 0.247 | 91.53 | -0.2244 | 0.0347 | 0.259 | 1,324.6908 | 0.206619 | -351.169139 | -351.16037 | -351.159426 | -351.202482 | 34.59 | CC1=CCC2(CCC2)C1 | CC1=CCC2(CCC2)C1 | true | CC1CCC2(CCC2)C1 | C1=CCC2(C1)CCC2 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
32,672 | 2.14956 | 1.58963 | 0.98737 | 2.9333 | 80.66 | -0.1818 | 0.0325 | 0.2143 | 1,238.7344 | 0.158567 | -419.227478 | -419.217906 | -419.216962 | -419.263308 | 33.652 | CCN1C=COC1=NC | CCn1ccoc1=NC | false | CCC1CCCC1CC | N=c1[nH]cco1 | 126.159 | 33.859 | 0.6315 | 3 | 0 |
34,129 | 3.59154 | 1.48904 | 1.3914 | 4.5741 | 69.4 | -0.2596 | 0.006 | 0.2657 | 934.058 | 0.115108 | -416.760281 | -416.753938 | -416.752994 | -416.790991 | 25.722 | N#CC12CC3OC1C3N2 | N#CC12CC3OC1C3N2 | true | CCC12CC3CC1C3C2 | C1C2NC3C1OC23 | 122.127 | 28.5457 | -0.60832 | 3 | 1 |
43,726 | 4.43739 | 1.12195 | 1.08027 | 4.2648 | 73.08 | -0.2566 | 0.0093 | 0.2658 | 1,141.6245 | 0.136641 | -421.871568 | -421.864156 | -421.863212 | -421.903797 | 28.796 | O=C1CC2(CC=CC2)O1 | O=C1CC2(CC=CC2)O1 | true | CC1CC2(CCCC2)C1 | O=C1CC2(CC=CC2)O1 | 124.139 | 31.814 | 1.0221 | 2 | 0 |
70,153 | 2.69735 | 1.57752 | 1.22349 | 1.5537 | 83.52 | -0.2305 | 0.0046 | 0.2351 | 1,108.2544 | 0.183744 | -387.088608 | -387.080245 | -387.079301 | -387.12101 | 33.222 | CC12CCCC=CC1O2 | CC12CCCC=CC1O2 | true | CC12CCCCCC1C2 | C1=CC2OC2CCC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
100,138 | 2.26467 | 1.11237 | 0.95168 | 3.7711 | 82.4 | -0.279 | 0.0166 | 0.2956 | 1,377.0481 | 0.190936 | -404.362096 | -404.351228 | -404.350284 | -404.398102 | 39.61 | CCC(C)(C)OCC#N | CCC(C)(C)OCC#N | true | CCCCC(C)(C)CC | 127.187 | 35.935 | 1.71518 | 2 | 0 | |
70,716 | 2.3239 | 1.88615 | 1.24659 | 2.6973 | 68.97 | -0.2466 | -0.0304 | 0.2162 | 1,005.5937 | 0.136142 | -458.96248 | -458.954699 | -458.953754 | -458.994603 | 30.324 | OC12CC1COCC2=O | O=C1COCC2CC12O | false | CC1CCCC2CC12C | O=C1COCC2CC12 | 128.127 | 28.8828 | -0.6633 | 3 | 1 |
133,391 | 2.44979 | 1.8048 | 1.03965 | 0.5821 | 67.11 | -0.2247 | -0.0505 | 0.1741 | 1,025.4553 | 0.089312 | -494.005362 | -493.9979 | -493.996955 | -494.037193 | 28.535 | NC1=NOC=C(F)C1=N | N=c1c(F)conc1N | false | CC1CCCC(C)C1C | N=c1cconc1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
70,961 | 3.88799 | 1.27845 | 1.14066 | 1.7974 | 83.66 | -0.2434 | 0.0204 | 0.2638 | 1,119.6791 | 0.146954 | -364.730748 | -364.722724 | -364.72178 | -364.762818 | 31.872 | CC12CC3(CC1N23)C#C | C#CC12CC3N1C3(C)C2 | false | CCC12CC3C1C3(C)C2 | C1C2CC3C1N23 | 119.167 | 34.83 | 0.6087 | 1 | 0 |
51,369 | 4.40179 | 1.00074 | 0.92393 | 4.4277 | 68.72 | -0.2282 | -0.0184 | 0.2098 | 1,243.9255 | 0.121388 | -437.774459 | -437.766505 | -437.765561 | -437.809043 | 29.153 | O=CCN1C2C3OC3C12 | O=CCN1C2C3OC3C21 | false | CCCC1C2C3CC3C12 | N1C2C1C1OC21 | 125.127 | 29.007 | -0.9809 | 3 | 0 |
86,552 | 4.29254 | 0.89558 | 0.87142 | 1.5101 | 85.82 | -0.2412 | 0.084 | 0.3251 | 1,468.4079 | 0.206277 | -388.26699 | -388.257828 | -388.256884 | -388.301511 | 34.437 | CC1CC(C1)C1CCO1 | CC1CC(C2CCO2)C1 | false | CC1CC(C2CCC2)C1 | C1CC(C2CCO2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
48,367 | 2.49869 | 1.37894 | 1.02767 | 2.1557 | 75.99 | -0.2563 | -0.0363 | 0.22 | 1,199.4791 | 0.158105 | -423.003168 | -422.994483 | -422.993539 | -423.037184 | 32.016 | O=CC1(CO1)C1CCC1 | O=CC1(C2CCC2)CO1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CO2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
96,563 | 2.36903 | 1.52852 | 1.0966 | 1.3701 | 66.88 | -0.2524 | 0.0565 | 0.309 | 1,122.7365 | 0.160325 | -497.283193 | -497.274654 | -497.27371 | -497.316375 | 32.698 | OC1COCOCC1O | OC1COCOCC1O | true | CC1CCCCCC1C | C1CCOCOC1 | 134.131 | 28.7846 | -1.2875 | 4 | 2 |
48,800 | 2.79098 | 1.50793 | 1.15479 | 3.1517 | 66.89 | -0.2569 | -0.0486 | 0.2083 | 1,043.7747 | 0.110112 | -457.696001 | -457.688209 | -457.687265 | -457.728635 | 28.694 | O=CC12OC1CC21CO1 | O=CC12OC1CC21CO1 | true | CCC12CC1CC21CC1 | C1OC12CC1OC12 | 126.111 | 26.968 | -0.5044 | 3 | 0 |
38,997 | 3.06786 | 2.17538 | 1.54897 | 1.2487 | 79.02 | -0.2137 | -0.0199 | 0.1938 | 862.7298 | 0.138975 | -384.664329 | -384.658254 | -384.65731 | -384.694359 | 25.943 | C1C=C2C=CC3OC1C23 | C1=CC2OC3CC=C1C23 | false | C1CC2CC3CCC1C23 | C1=CC2OC3CC=C1C23 | 120.151 | 33.991 | 1.2699 | 1 | 0 |
26,444 | 3.90027 | 1.06756 | 1.06529 | 2.0034 | 64.6 | -0.2513 | -0.0527 | 0.1985 | 1,146.1267 | 0.100607 | -473.852113 | -473.844306 | -473.843362 | -473.885756 | 27.664 | OC(C=O)C1=NC=CO1 | O=CC(O)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 127.099 | 27.5268 | -0.0931 | 4 | 1 |
125,126 | 3.23466 | 1.13358 | 0.86371 | 2.9807 | 74.9 | -0.23 | 0.0074 | 0.2374 | 1,290.9303 | 0.125055 | -434.081788 | -434.073145 | -434.072201 | -434.116185 | 30.382 | CC1=C(OC=N)C=NN1 | Cc1[nH]ncc1OC=N | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.131 | 32.7364 | 0.70399 | 3 | 2 |
123,781 | 4.62039 | 1.20979 | 1.03613 | 3.2744 | 75.08 | -0.2485 | -0.0845 | 0.164 | 1,121.0006 | 0.113895 | -412.956821 | -412.949628 | -412.948684 | -412.989059 | 26.545 | C1CC1C1=NC=NN=N1 | c1nnnc(C2CC2)n1 | false | C1CCC(C2CC2)CC1 | c1nnnc(C2CC2)n1 | 122.131 | 29.597 | 0.144 | 4 | 0 |
20,168 | 3.26911 | 2.75683 | 1.99477 | 1.7357 | 69.6 | -0.2386 | 0.0753 | 0.3139 | 743.7032 | 0.157106 | -347.787641 | -347.781601 | -347.780657 | -347.817939 | 24.662 | C1C2CCC3OC1C23 | C1CC2OC3CC1C23 | false | C1CC2CC3CC1C23 | C1CC2OC3CC1C23 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
69,765 | 2.93554 | 1.67391 | 1.48394 | 1.2558 | 81.19 | -0.2272 | 0.0831 | 0.3103 | 1,001.8405 | 0.184418 | -387.066235 | -387.058824 | -387.05788 | -387.097415 | 31.469 | CC12CC1C1CC(C1)O2 | CC12CC1C1CC(C1)O2 | true | CC12CC3CC(C3)C1C2 | C1C2CC1C1CC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
18,881 | 3.32021 | 2.68557 | 2.4823 | 1.5328 | 69.52 | -0.2363 | 0.0878 | 0.3241 | 696.1598 | 0.15834 | -347.809538 | -347.804157 | -347.803212 | -347.838563 | 23.782 | C1C2CC3CC2C1O3 | C1C2CC3C1CC3O2 | false | C1C2CC3CC1C3C2 | C1C2CC3C1CC3O2 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
68,546 | 2.11238 | 1.89945 | 1.57804 | 1.6872 | 81.9 | -0.2292 | 0.0022 | 0.2314 | 1,016.1521 | 0.180663 | -387.056122 | -387.04733 | -387.046385 | -387.088494 | 35.475 | CC12OC(C=C1)C2(C)C | CC12C=CC(O1)C2(C)C | false | CC12CCC(C1)C2(C)C | C1=CC2CC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
54,168 | 3.31459 | 1.10135 | 0.98137 | 3.8113 | 67.15 | -0.2671 | -0.0274 | 0.2397 | 1,194.4627 | 0.11084 | -453.972454 | -453.963388 | -453.962444 | -454.006418 | 32.577 | CC1(OC1C#N)C(N)=O | CC1(C(N)=O)OC1C#N | false | CCC1CC1(C)C(C)C | C1CO1 | 126.115 | 28.0854 | -0.84722 | 3 | 1 |
117,629 | 2.76897 | 1.05818 | 0.96793 | 3.4784 | 75.12 | -0.2328 | -0.0061 | 0.2266 | 1,333.9944 | 0.178759 | -461.384233 | -461.373413 | -461.372469 | -461.420367 | 39.566 | CC(=O)C(C)(O)CCO | CC(=O)C(C)(O)CCO | true | CCCC(C)(C)C(C)C | 132.159 | 33.0076 | -0.2912 | 3 | 2 | |
118,306 | 4.30288 | 0.58498 | 0.53538 | 4.1921 | 74.08 | -0.2485 | 0.0335 | 0.2819 | 1,999.8736 | 0.169214 | -477.438777 | -477.428053 | -477.427109 | -477.476022 | 37.179 | OCCC(O)CNC=O | O=CNCC(O)CCO | false | CCCCC(C)CCC | 133.147 | 31.7763 | -1.5243 | 3 | 3 | |
60,928 | 2.37343 | 1.23358 | 0.98322 | 3.8198 | 83.67 | -0.2355 | 0.0266 | 0.2621 | 1,311.5663 | 0.19296 | -404.361853 | -404.351515 | -404.350571 | -404.397071 | 37.503 | CC1C(C)C1N(C)C=O | CC1C(C)C1N(C)C=O | true | CCC(C)C1C(C)C1C | C1CC1 | 127.187 | 35.943 | 0.729 | 1 | 0 |
553 | 10.17573 | 2.39853 | 2.15322 | 1.2731 | 51.72 | -0.2533 | 0.0374 | 0.2907 | 579.431 | 0.095926 | -269.170061 | -269.164157 | -269.163213 | -269.199558 | 20.748 | C#CC1COC1 | C#CC1COC1 | true | CCC1CCC1 | C1COC1 | 82.102 | 23.142 | 0.266 | 1 | 0 |
90,786 | 3.91873 | 1.33889 | 1.2293 | 0.6101 | 74.07 | -0.2192 | 0.0801 | 0.2993 | 1,068.9872 | 0.159507 | -422.997263 | -422.989456 | -422.988512 | -423.029061 | 31.45 | CC1OC2C3C1CC23O | CC1OC2C3C1CC23O | true | CC1CC2C3C1CC23C | C1OC2C3CC1C32 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
79,141 | 2.39672 | 1.89636 | 1.45482 | 1.6744 | 76.86 | -0.236 | 0.0565 | 0.2924 | 989.2581 | 0.173215 | -403.118533 | -403.110807 | -403.109863 | -403.150233 | 31.279 | CC1CC2C3C(O)C1N23 | CC1CC2C3C(O)C1N23 | true | CC1CC2C3C(C)C1C23 | C1CC2C3CC1N23 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
129,507 | 2.80223 | 1.72911 | 1.07066 | 2.1046 | 66.07 | -0.2206 | -0.0266 | 0.194 | 1,027.6408 | 0.102678 | -466.22667 | -466.21876 | -466.217816 | -466.259098 | 29.681 | NC(=O)N1N=NC=C1N | NC(=O)n1nncc1N | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 127.107 | 29.4158 | -1.2129 | 5 | 2 |
50,588 | 2.96504 | 1.34615 | 1.16869 | 5.0905 | 76.46 | -0.2358 | 0.0362 | 0.272 | 1,111.5433 | 0.162675 | -419.218853 | -419.211103 | -419.210159 | -419.251617 | 29.88 | O=CN1CCC2NC2C1 | O=CN1CCC2NC2C1 | true | CCC1CCC2CC2C1 | C1CC2NC2CN1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
98,118 | 4.63381 | 0.84015 | 0.71739 | 2.0576 | 77.58 | -0.2461 | -0.0618 | 0.1843 | 1,559.54 | 0.147212 | -435.305807 | -435.296098 | -435.295154 | -435.341307 | 34.16 | CCC(=O)C(=N)NC=N | CCC(=O)C(=N)NC=N | true | CCCC(C)C(C)CC | 127.147 | 34.9441 | 0.13944 | 3 | 3 | |
101,645 | 2.93794 | 0.83525 | 0.74713 | 5.8924 | 80.21 | -0.2585 | 0.026 | 0.2844 | 1,595.0274 | 0.180639 | -420.406423 | -420.395435 | -420.394491 | -420.443472 | 38.609 | COC(C)CC(N)C#N | COC(C)CC(N)C#N | true | CCC(C)CC(C)CC | 128.175 | 34.6764 | 0.26228 | 3 | 1 | |
16,201 | 3.27282 | 2.49773 | 1.59262 | 2.0785 | 63.72 | -0.2407 | -0.017 | 0.2237 | 777.0071 | 0.109124 | -378.762693 | -378.756193 | -378.755249 | -378.793231 | 24.867 | O=C1NC=NC11CC1 | O=C1NC=NC12CC2 | false | CC1CCCC12CC2 | O=C1NC=NC12CC2 | 110.116 | 28.5997 | -0.3229 | 2 | 1 |
13,696 | 5.01656 | 1.05063 | 0.94342 | 2.2755 | 69.33 | -0.239 | 0.0174 | 0.2565 | 1,254.2167 | 0.139668 | -400.963397 | -400.95454 | -400.953596 | -400.997811 | 31.19 | CN=COC1CC1O | CN=COC1CC1O | true | CCCCC1CC1C | C1CC1 | 115.132 | 29.9128 | -0.2057 | 3 | 1 |
55,922 | 4.08808 | 0.90133 | 0.83161 | 3.4225 | 81.21 | -0.2391 | 0.0362 | 0.2752 | 1,450.3728 | 0.17077 | -403.156873 | -403.147615 | -403.146671 | -403.193496 | 33.587 | CC(=O)NC1CC2CC12 | CC(=O)NC1CC2CC21 | false | CC(C)CC1CC2CC12 | C1CC2CC12 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
76,674 | 2.98465 | 0.84618 | 0.78608 | 0.1499 | 93.59 | -0.2541 | 0.0819 | 0.336 | 1,639.3888 | 0.228248 | -352.335397 | -352.324944 | -352.324 | -352.371569 | 38.971 | CC1C(C)C1CC1CC1 | CC1C(C)C1CC1CC1 | true | CC1C(C)C1CC1CC1 | C1CC1CC1CC1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
132,041 | 2.44453 | 1.87098 | 1.05982 | 4.2713 | 52.56 | -0.2735 | -0.0641 | 0.2094 | 959.3036 | 0.052827 | -557.833494 | -557.826763 | -557.825818 | -557.865145 | 24.174 | FC1=C(F)C(=O)N=CO1 | O=c1ncoc(F)c1F | false | CC1CCCC(C)C1C | O=c1ccocn1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
133,472 | 3.57612 | 1.16822 | 1.0404 | 0.8759 | 48.83 | -0.2925 | -0.0366 | 0.2559 | 1,052.6212 | 0.063012 | -583.040832 | -583.033812 | -583.032868 | -583.074046 | 24.773 | FC(F)(F)C1=CON=C1 | FC(F)(F)c1cnoc1 | false | CC(C)(C)C1CCCC1 | c1cnoc1 | 137.06 | 21.505 | 1.6934 | 2 | 0 |
71,619 | 3.07461 | 1.68187 | 1.57973 | 1.4025 | 73.14 | -0.2305 | 0.0902 | 0.3207 | 940.0603 | 0.161344 | -423.012868 | -423.005933 | -423.004989 | -423.04377 | 28.889 | CC12CC3OCC1C3O2 | CC12CC3OCC1C3O2 | true | CC12CC3CCC1C3C2 | C1C2OC3C1OCC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
112,104 | 2.55804 | 1.43391 | 1.0724 | 1.8556 | 78.38 | -0.2288 | -0.0219 | 0.2069 | 1,177.4725 | 0.159149 | -423.044268 | -423.035406 | -423.034462 | -423.078393 | 32.407 | COC1C=CCCC1=O | COC1C=CCCC1=O | true | CCC1CCCCC1C | O=C1CC=CCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
3,633 | 9.76796 | 2.00898 | 1.66628 | 2.9145 | 58.81 | -0.2528 | -0.0485 | 0.2043 | 675.6484 | 0.067023 | -322.135917 | -322.130368 | -322.129423 | -322.165183 | 20.275 | C#CC1=CC=NO1 | C#Cc1ccno1 | false | CCC1CCCC1 | c1cnoc1 | 93.085 | 24.438 | 0.6559 | 2 | 0 |
85,616 | 2.33144 | 1.7337 | 1.12197 | 4.5883 | 70.25 | -0.2715 | -0.0139 | 0.2576 | 1,087.4714 | 0.136013 | -458.999636 | -458.991475 | -458.99053 | -459.032831 | 30.312 | CC1OC(=O)OCC=C1 | CC1C=CCOC(=O)O1 | false | CC1CCCCC(C)C1 | O=C1OCC=CCO1 | 128.127 | 31.035 | 1.0979 | 3 | 0 |
125,284 | 3.35511 | 1.27196 | 0.92761 | 4.405 | 76.74 | -0.2135 | -0.0771 | 0.1365 | 1,167.1375 | 0.088318 | -452.774127 | -452.766293 | -452.765349 | -452.806728 | 28.177 | CC1=CC2=C(ON=N2)O1 | Cc1cc2nnoc2o1 | false | CC1CC2CCCC2C1 | c1cc2nnoc2o1 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
37,984 | 3.01305 | 1.80235 | 1.35917 | 0.292 | 75.17 | -0.2425 | 0.1031 | 0.3456 | 972.4806 | 0.162456 | -422.965183 | -422.958496 | -422.957551 | -422.996056 | 27.906 | C1C2C3OCCOC2C13 | C1COC2C3CC2C3O1 | false | C1CCC2C3CC2C3C1 | C1COC2C3CC2C3O1 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
130,759 | 6.55315 | 0.92038 | 0.81106 | 3.536 | 56.98 | -0.3069 | -0.0411 | 0.2658 | 1,258.7626 | 0.065306 | -488.704517 | -488.697193 | -488.696249 | -488.737421 | 25.269 | O=C1ON=C(CC#N)O1 | N#CCc1noc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1ocno1 | 126.071 | 24.356 | -0.30612 | 5 | 0 |
95,272 | 2.72198 | 1.80599 | 1.29452 | 1.0556 | 70.44 | -0.2584 | 0.0157 | 0.2741 | 994.7527 | 0.150412 | -439.118022 | -439.110659 | -439.109715 | -439.149951 | 28.433 | CC1COC2OC=NC12 | CC1COC2OC=NC12 | true | CC1CCC2CCCC12 | C1=NC2CCOC2O1 | 127.143 | 32.269 | 0.4059 | 3 | 0 |
49,921 | 3.98622 | 1.01784 | 0.90104 | 2.6152 | 69.97 | -0.252 | -0.0466 | 0.2054 | 1,246.1118 | 0.112849 | -453.985962 | -453.977879 | -453.976935 | -454.019783 | 28.102 | O=CC1CN(C=O)C=N1 | O=CC1CN(C=O)C=N1 | true | CCC1CCC(CC)C1 | C1=NCCN1 | 126.115 | 31.114 | -0.9458 | 3 | 0 |
124,690 | 3.8149 | 0.94448 | 0.81434 | 3.0203 | 73.09 | -0.2561 | -0.0099 | 0.2462 | 1,385.1571 | 0.147319 | -439.074621 | -439.065693 | -439.064749 | -439.10918 | 32.188 | CC(CO)C1=CON=C1 | CC(CO)c1cnoc1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 127.143 | 32.0038 | 0.7704 | 3 | 1 |
21,755 | 5.73526 | 2.22612 | 1.60366 | 0 | 53.92 | -0.2732 | -0.0655 | 0.2077 | 688.3864 | 0.062811 | -413.399299 | -413.394348 | -413.393404 | -413.428368 | 18.897 | O1N=CC2=C1C=NO2 | c1noc2cnoc12 | false | C1CC2CCCC2C1 | c1noc2cnoc12 | 110.072 | 24.07 | 0.8158 | 4 | 0 |
91,865 | 3.34162 | 1.24088 | 1.12444 | 2.4109 | 68.87 | -0.2641 | -0.0442 | 0.2199 | 1,107.4197 | 0.135653 | -458.968454 | -458.960624 | -458.959679 | -459.000807 | 30.221 | OC1CC2OC2(C1)C=O | O=CC12CC(O)CC1O2 | false | CCC12CC(C)CC1C2 | C1CC2OC2C1 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
42,962 | 2.6261 | 2.0065 | 1.39784 | 4.2925 | 63.98 | -0.2375 | -0.0516 | 0.186 | 904.0384 | 0.113583 | -457.731444 | -457.724725 | -457.723781 | -457.762814 | 25.809 | O=C1C2OC2C2COC12 | O=C1C2OCC2C2OC12 | false | CC1C2CCC2C2CC12 | O=C1C2OCC2C2OC12 | 126.111 | 26.898 | -0.6485 | 3 | 0 |
86,796 | 4.78138 | 0.82339 | 0.7486 | 4.246 | 85.64 | -0.2524 | 0.0103 | 0.2627 | 1,531.4582 | 0.171553 | -366.049739 | -366.040758 | -366.039813 | -366.084073 | 33.384 | CC1CC(CC#N)C=C1 | CC1C=CC(CC#N)C1 | false | CCCC1CCC(C)C1 | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
91,736 | 2.83719 | 1.42853 | 1.32062 | 1.434 | 84.3 | -0.2365 | 0.0827 | 0.3191 | 1,128.5617 | 0.208092 | -388.318776 | -388.310502 | -388.309558 | -388.351076 | 33.683 | CC1CC2CC1OC2C | CC1CC2CC1OC2C | true | CC1CC2CC1CC2C | C1CC2CC1CO2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
125,459 | 6.98845 | 0.86551 | 0.77638 | 5.7367 | 71.48 | -0.2445 | -0.0025 | 0.242 | 1,414.7156 | 0.113461 | -450.155326 | -450.14679 | -450.145846 | -450.19016 | 29.219 | CC1=NC(OC=N)=NN1 | Cc1nc(OC=N)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 126.119 | 30.5314 | 0.09899 | 4 | 2 |
119,099 | 2.43922 | 1.01808 | 0.8341 | 4.0251 | 74.63 | -0.2365 | 0.0665 | 0.303 | 1,434.2714 | 0.180928 | -461.321437 | -461.311194 | -461.31025 | -461.35723 | 36.477 | OCCC1(CO)COC1 | OCCC1(CO)COC1 | true | CCCC1(CC)CCC1 | C1COC1 | 132.159 | 32.0406 | -0.6223 | 3 | 2 |
20,440 | 5.04359 | 2.15186 | 1.55032 | 5.8404 | 62.98 | -0.2157 | 0.0149 | 0.2306 | 768.3502 | 0.111853 | -374.891656 | -374.885808 | -374.884864 | -374.921607 | 22.346 | C1CN2N=NC=C2N1 | c1nnn2c1NCC2 | false | C1CC2CCCC2C1 | c1nnn2c1NCC2 | 110.12 | 28.5117 | -0.2964 | 4 | 1 |
18,830 | 4.35986 | 2.13699 | 1.77889 | 1.3618 | 69.02 | -0.2183 | 0.0084 | 0.2267 | 776.815 | 0.13134 | -346.561421 | -346.555136 | -346.554192 | -346.591509 | 25.391 | CC1=CC2C3OC1C23 | CC1=CC2C3OC1C23 | true | CC1CC2C3CC1C23 | C1=CC2C3OC1C23 | 108.14 | 29.398 | 0.9597 | 1 | 0 |
121,842 | 3.72513 | 0.69099 | 0.68062 | 0.9224 | 93.74 | -0.2494 | 0.0778 | 0.3272 | 1,887.1217 | 0.248688 | -390.701654 | -390.689473 | -390.688529 | -390.739335 | 44.027 | CCOCC(C)(C)CC | CCOCC(C)(C)CC | true | CCCCC(C)(C)CC | 130.231 | 40.565 | 2.4591 | 1 | 0 | |
32,246 | 2.57594 | 1.55953 | 0.97841 | 1.6156 | 84.66 | -0.1863 | 0.0183 | 0.2046 | 1,188.2205 | 0.149598 | -402.0087 | -402.000443 | -401.999499 | -402.041296 | 32.188 | COC1=CC=CC=C1N | COc1ccccc1N | false | CCC1CCCCC1C | c1ccccc1 | 123.155 | 37.4064 | 1.2774 | 2 | 1 |
84,185 | 3.53101 | 1.16097 | 0.91597 | 3.4222 | 82 | -0.234 | -0.0426 | 0.1914 | 1,243.9073 | 0.123966 | -396.925125 | -396.916487 | -396.915543 | -396.95845 | 32.109 | CC1N=C(NC1=N)C#C | C#CC1=NC(C)C(=N)N1 | false | CCC1CC(C)C(C)C1 | N=C1CN=CN1 | 121.143 | 36.5924 | -0.01293 | 2 | 2 |
6,387 | 4.56844 | 0.95356 | 0.92261 | 4.4202 | 68.33 | -0.2448 | 0.0337 | 0.2785 | 1,303.839 | 0.163224 | -402.235132 | -402.224892 | -402.223948 | -402.271306 | 35.308 | CC(CO)CC(N)=O | CC(CO)CC(N)=O | true | CCC(C)CC(C)C | 117.148 | 30.0612 | -0.5098 | 2 | 2 | |
61,120 | 2.48605 | 1.25614 | 1.00569 | 5.2764 | 63.58 | -0.3196 | -0.0925 | 0.2272 | 1,148.0355 | 0.086265 | -452.761177 | -452.752102 | -452.751158 | -452.79563 | 31.173 | OC(CC#N)(C=O)C#N | N#CCC(O)(C#N)C=O | false | CCCC(C)(CC)CC | 124.099 | 26.8568 | -0.64634 | 4 | 1 | |
131,856 | 5.65237 | 0.79071 | 0.71251 | 5.433 | 71.54 | -0.211 | 0.0393 | 0.2503 | 1,528.7056 | 0.138379 | -451.338542 | -451.329862 | -451.328918 | -451.372911 | 30.902 | OCCNC1=NC=NN1 | OCCNc1ncn[nH]1 | false | CCCCC1CCCC1 | c1nc[nH]n1 | 128.135 | 31.9582 | -0.7911 | 4 | 3 |
11,963 | 2.67558 | 1.90624 | 1.68392 | 0.1259 | 81.65 | -0.2607 | 0.0851 | 0.3458 | 954.6655 | 0.199449 | -313.055637 | -313.047005 | -313.04606 | -313.088078 | 34.049 | CC1(C)CCC11CC1 | CC1(C)CCC12CC2 | false | CC1(C)CCC12CC2 | C1CC2(C1)CC2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
65,479 | 3.50171 | 1.06907 | 0.96164 | 0.6655 | 89.82 | -0.252 | 0.0542 | 0.3062 | 1,314.8253 | 0.180738 | -349.901477 | -349.89224 | -349.891295 | -349.935125 | 36.326 | CC1(CC2(CC2)C1)C#C | C#CC1(C)CC2(CC2)C1 | false | CCC1(C)CC2(CC2)C1 | C1CC2(C1)CC2 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
104,297 | 2.82113 | 1.3284 | 1.17362 | 1.1929 | 80.64 | -0.2265 | 0.0679 | 0.2944 | 1,162.1488 | 0.195135 | -404.328972 | -404.320046 | -404.319102 | -404.361982 | 35.115 | CC1(CO)CCN2CC12 | CC1(CO)CCN2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CN2C1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
91,911 | 2.41236 | 1.46848 | 1.02316 | 2.3969 | 77.91 | -0.2556 | 0.0736 | 0.3292 | 1,209.7858 | 0.183301 | -424.22802 | -424.219361 | -424.218417 | -424.260981 | 33.899 | CC1CC(O)CC2OC12 | CC1CC(O)CC2OC12 | true | CC1CC(C)C2CC2C1 | C1CCC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
29,563 | 2.37548 | 1.86454 | 1.04721 | 2.9047 | 73.99 | -0.199 | -0.0312 | 0.1678 | 1,065.0231 | 0.114659 | -453.989099 | -453.981259 | -453.980315 | -454.020981 | 30.743 | NC1=COC=C(N)C1=O | Nc1cocc(N)c1=O | false | CC1CCCC(C)C1C | O=c1ccocc1 | 126.115 | 33.8028 | -0.1958 | 4 | 2 |
80,089 | 2.3511 | 1.73699 | 1.40872 | 3.7014 | 73.61 | -0.2313 | -0.0159 | 0.2155 | 981.0394 | 0.136682 | -421.84085 | -421.833214 | -421.832269 | -421.872847 | 30.037 | OC1C2C=CCC(=O)C12 | O=C1CC=CC2C(O)C12 | false | CC1CCCC2C(C)C12 | O=C1CC=CC2CC12 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
131,220 | 5.40829 | 1.25342 | 1.01758 | 3.4131 | 70.36 | -0.1845 | 0.0284 | 0.2129 | 1,068.3111 | 0.104288 | -432.891224 | -432.883998 | -432.883054 | -432.922533 | 27.884 | OC1=CC2=C(N1)C=NN2 | Oc1cc2[nH]ncc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2[nH]ncc2[nH]1 | 123.115 | 32.1092 | 0.5966 | 2 | 3 |
57,605 | 3.38609 | 0.997 | 0.94706 | 1.1555 | 88.33 | -0.2295 | 0.0538 | 0.2833 | 1,359.1222 | 0.190814 | -367.151317 | -367.140978 | -367.140033 | -367.186491 | 39.171 | CC(C)(CC#C)N1CC1 | C#CCC(C)(C)N1CC1 | false | CCCC(C)(C)C1CC1 | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
11,289 | 3.86262 | 1.43373 | 1.2709 | 1.835 | 73.12 | -0.2503 | 0.0414 | 0.2917 | 1,026.8203 | 0.153259 | -347.777624 | -347.769364 | -347.76842 | -347.81071 | 30.527 | CC1COC(C1)C#C | C#CC1CC(C)CO1 | false | CCC1CCC(C)C1 | C1CCOC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
52,609 | 2.3451 | 0.96903 | 0.84315 | 0.2562 | 97.88 | -0.2397 | 0.0663 | 0.3061 | 1,587.7204 | 0.225086 | -352.348375 | -352.336237 | -352.335293 | -352.386253 | 43.909 | CC#CC(C)(C)C(C)C | CC#CC(C)(C)C(C)C | true | CCCC(C)(C)C(C)C | 124.227 | 42.069 | 2.6919 | 0 | 0 | |
132,301 | 2.06191 | 1.75382 | 0.94809 | 5.2431 | 67.23 | -0.2147 | -0.0332 | 0.1815 | 1,107.3191 | 0.088603 | -497.918482 | -497.910961 | -497.910017 | -497.950426 | 28.808 | NC1=CC(F)=CC(=O)O1 | Nc1cc(F)cc(=O)o1 | false | CC1CC(C)CC(C)C1 | O=c1cccco1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
82,037 | 2.34658 | 1.50786 | 1.31449 | 2.9356 | 79.54 | -0.2155 | -0.0155 | 0.1999 | 1,095.5147 | 0.168679 | -403.109632 | -403.100423 | -403.099479 | -403.143288 | 34.631 | CN1C2CC2C1(C)C=O | CN1C2CC2C1(C)C=O | true | CCC1(C)C(C)C2CC21 | C1NC2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
15,494 | 3.48533 | 2.00362 | 1.35669 | 4.9643 | 56.54 | -0.2582 | -0.0443 | 0.2139 | 831.8383 | 0.083846 | -414.705094 | -414.698111 | -414.697167 | -414.737518 | 24.097 | O=CC1N=CNC1=O | O=CC1N=CNC1=O | true | CCC1CCCC1C | O=C1CN=CN1 | 112.088 | 26.4867 | -1.288 | 3 | 1 |
132,454 | 3.31326 | 1.42099 | 0.99537 | 1.909 | 67.01 | -0.2091 | -0.0411 | 0.168 | 1,066.5574 | 0.090115 | -494.066705 | -494.05943 | -494.058486 | -494.098418 | 27.887 | NC1=CN=C(F)OC1=N | N=c1oc(F)ncc1N | false | CC1CCC(C)C(C)C1 | N=c1ccnco1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
15,378 | 6.22405 | 0.86768 | 0.83917 | 1.3861 | 62.36 | -0.2566 | -0.0324 | 0.2241 | 1,328.3599 | 0.127849 | -420.852148 | -420.843388 | -420.842444 | -420.88706 | 29.788 | OCC1OC1CC=O | O=CCC1OC1CO | false | CCCC1CC1CC | C1CO1 | 116.116 | 26.4278 | -0.6649 | 3 | 1 |
113,781 | 3.08751 | 0.99094 | 0.96359 | 1.1621 | 71.01 | -0.2675 | 0.0639 | 0.3314 | 1,313.2921 | 0.15646 | -460.11065 | -460.101084 | -460.10014 | -460.14617 | 34.589 | CC1(CO1)C1OC1CO | CC1(C2OC2CO)CO1 | false | CCC1CC1C1(C)CC1 | C1OC1C1CO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
60,566 | 2.46743 | 1.20461 | 0.89188 | 1.0096 | 82.33 | -0.227 | 0.081 | 0.308 | 1,359.3778 | 0.192557 | -404.290813 | -404.280992 | -404.280048 | -404.325863 | 36.23 | CC(C1CO1)C1CN1C | CC(C1CO1)C1CN1C | true | CC1CC1C(C)C1CC1 | C1NC1CC1CO1 | 127.187 | 35.322 | 0.3353 | 2 | 0 |
96,369 | 2.27759 | 1.70075 | 1.12796 | 0.6064 | 81.84 | -0.2359 | 0.0757 | 0.3116 | 1,153.4085 | 0.196015 | -404.336393 | -404.327877 | -404.326933 | -404.369199 | 33.877 | CC1OCCCC11CN1 | CC1OCCCC12CN2 | false | CC1CCCCC12CC2 | C1COCC2(C1)CN2 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
97,746 | 5.17702 | 0.71576 | 0.67696 | 2.803 | 78.93 | -0.2392 | 0.0248 | 0.264 | 1,641.0547 | 0.134546 | -421.709063 | -421.700354 | -421.69941 | -421.744933 | 31.198 | OCC#CC1C2CC1O2 | OCC#CC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
37,580 | 2.96826 | 2.48302 | 1.8964 | 0.7947 | 72.4 | -0.2128 | 0.0502 | 0.263 | 780.572 | 0.140423 | -380.773851 | -380.768352 | -380.767408 | -380.803273 | 24.407 | C1C2C3C4C(C5C1N45)N23 | C1C2C3C4C(C5C1N54)N23 | false | C1C2C3C2C2C4C1C4C32 | C1C2C3C4C(C5C1N54)N23 | 120.155 | 31.023 | -0.7399 | 2 | 0 |
69,980 | 2.46689 | 1.85498 | 1.37464 | 2.393 | 74.24 | -0.2122 | 0.0625 | 0.2747 | 991.6361 | 0.158829 | -422.968315 | -422.960359 | -422.959414 | -423.000005 | 32.788 | OC12CC1C1CCC21O | OC12CCC1C1CC12O | false | CC12CCC1C1CC12C | C1CC2C1C1CC21 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
80,418 | 2.63375 | 1.7474 | 1.31648 | 2.4865 | 70.12 | -0.2475 | 0.0722 | 0.3197 | 1,009.4524 | 0.159617 | -460.1456 | -460.137546 | -460.136602 | -460.177635 | 32.394 | CC12CC(O1)C(O)C2O | CC12CC(O1)C(O)C2O | true | CC1C2CC(C)(C2)C1C | C1CC2CC1O2 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
95,218 | 2.46514 | 1.68302 | 1.18868 | 2.2772 | 77.85 | -0.253 | 0.0793 | 0.3323 | 1,108.438 | 0.183068 | -424.219396 | -424.210899 | -424.209955 | -424.252082 | 33.338 | CC1OCC2OC2C1C | CC1OCC2OC2C1C | true | CC1CCC2CC2C1C | C1CC2OC2CO1 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
10,230 | 2.094 | 1.49798 | 1.00297 | 2.1241 | 75.21 | -0.2482 | 0.0743 | 0.3225 | 1,277.7389 | 0.198085 | -387.339668 | -387.329343 | -387.328399 | -387.375499 | 36.466 | CCOC(CC)CO | CCOC(CC)CO | true | CCCC(CC)CC | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
79,767 | 2.75864 | 2.03818 | 1.89662 | 2.1081 | 67.96 | -0.2307 | 0.078 | 0.3087 | 824.8089 | 0.139381 | -421.806072 | -421.79999 | -421.799046 | -421.836234 | 26.242 | OC1C2C3OC4C(C23)C14 | OC1C2C3OC4C1C4C32 | false | CC1C2C3CC4C1C4C32 | C1C2C3OC4C1C4C23 | 124.139 | 28.6278 | -0.3797 | 2 | 1 |
133,773 | 3.05964 | 1.00881 | 0.91998 | 1.2168 | 58.05 | -0.2694 | 0.07 | 0.3394 | 1,256.0884 | 0.119854 | -569.376251 | -569.36725 | -569.366305 | -569.411272 | 32.087 | OCC1CC1C(F)(F)F | OCC1CC1C(F)(F)F | true | CCC1CC1C(C)(C)C | C1CC1 | 140.104 | 24.7378 | 1.1771 | 1 | 1 |
92,725 | 3.2692 | 1.303 | 1.03676 | 1.6887 | 76.9 | -0.2357 | 0.0026 | 0.2382 | 1,181.6645 | 0.159394 | -423.023807 | -423.015393 | -423.014449 | -423.056555 | 32.585 | CC1=CCC(O)C2OC12 | CC1=CCC(O)C2OC12 | true | CC1CCC(C)C2CC12 | C1=CC2OC2CC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
27,918 | 2.07992 | 1.87697 | 0.98662 | 1.4057 | 63.65 | -0.2432 | -0.0069 | 0.2363 | 1,081.5795 | 0.091933 | -489.980467 | -489.973556 | -489.972612 | -490.011775 | 27.083 | OC1=CC(O)=NC(O)=N1 | Oc1cc(O)nc(O)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 128.087 | 27.0264 | -0.4066 | 5 | 3 |
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