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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
124,824 | 4.32984 | 0.93503 | 0.90958 | 3.0489 | 69.95 | -0.2782 | -0.0216 | 0.2565 | 1,330.8294 | 0.135599 | -455.150496 | -455.141783 | -455.140839 | -455.185124 | 31.054 | CC(O)CC1=NC=NO1 | CC(O)Cc1ncno1 | false | CC(C)CC1CCCC1 | c1ncon1 | 128.131 | 29.6828 | -0.0071 | 4 | 1 |
43,213 | 2.63305 | 1.45635 | 1.06007 | 11.875 | 79.08 | -0.1855 | -0.0203 | 0.1653 | 1,099.7067 | 0.114811 | -416.754086 | -416.746547 | -416.745603 | -416.786714 | 27.942 | O=C1C2[NH2+]CC2[C-]1C#N | N#C[C-]1C(=O)C2[NH2+]CC12 | false | CCC1C(C)C2CCC12 | O=C1[CH-]C2C[NH2+]C12 | 122.127 | 27.9334 | -1.77103 | 2 | 1 |
129,846 | 2.51122 | 1.49103 | 0.93751 | 4.7744 | 69.27 | -0.2269 | -0.0327 | 0.1941 | 1,149.5405 | 0.102085 | -470.03902 | -470.031112 | -470.030167 | -470.071435 | 29.539 | NC1=CC(O)=NN1C=O | Nc1cc(O)nn1C=O | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 127.103 | 30.4527 | -0.7908 | 5 | 2 |
79,224 | 2.68167 | 1.65398 | 1.3205 | 1.5621 | 75.41 | -0.2504 | 0.0129 | 0.2633 | 988.6457 | 0.123948 | -400.652143 | -400.644527 | -400.643582 | -400.683928 | 30.098 | OC1C2C3CC1(C#C)N23 | C#CC12CC3C(C1O)N32 | false | CCC12CC3C(C1C)C32 | C1C2CC3C1N23 | 121.139 | 31.6028 | -0.8106 | 2 | 1 |
59,736 | 2.52865 | 1.34239 | 0.92645 | 4.0679 | 78.31 | -0.2605 | 0.014 | 0.2745 | 1,295.5766 | 0.182791 | -424.286494 | -424.277318 | -424.276374 | -424.320529 | 34.392 | CC(C)C1CCOC1=O | CC(C)C1CCOC1=O | true | CC(C)C1CCCC1C | O=C1CCCO1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
119,047 | 1.65002 | 1.31052 | 0.84006 | 1.2925 | 89.32 | -0.2482 | 0.0769 | 0.3251 | 1,522.3699 | 0.22698 | -389.485007 | -389.473899 | -389.472954 | -389.521297 | 41.202 | CCCC1(CC)CC1O | CCCC1(CC)CC1O | true | CCCC1(CC)CC1C | C1CC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
38,152 | 3.0781 | 1.88413 | 1.3622 | 1.8262 | 71.28 | -0.252 | -0.0063 | 0.2457 | 928.5204 | 0.13927 | -417.987259 | -417.980626 | -417.979682 | -418.018225 | 26.495 | C1N2C=NC3COCC123 | C1=NC2COCC23CN13 | false | C1CC2CCC3CC23C1 | C1=NC2COCC23CN13 | 124.143 | 32.536 | -0.5185 | 3 | 0 |
24,464 | 3.8964 | 1.6216 | 1.14505 | 4.1549 | 90.8 | -0.1683 | -0.0206 | 0.1477 | 1,009.7044 | 0.12923 | -363.682756 | -363.676458 | -363.675514 | -363.713068 | 26.569 | N1C=CC2=CC=CC2=C1 | c1cc2cc[nH]cc-2c1 | false | C1CCC2CCCC2C1 | c1cc2cc[nH]cc-2c1 | 117.151 | 37.4147 | 2.1195 | 0 | 1 |
80,623 | 2.41613 | 1.8266 | 1.385 | 1.3996 | 78.02 | -0.2351 | 0.0693 | 0.3044 | 1,007.2992 | 0.173564 | -403.105577 | -403.098063 | -403.097119 | -403.137122 | 31.034 | OC1C2CC(C2)C11CN1 | OC1C2CC(C2)C12CN2 | false | CC1C2CC(C2)C12CC2 | C1C2CC1C1(CN1)C2 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
72,090 | 2.73925 | 1.69955 | 1.55403 | 1.4644 | 80.93 | -0.2152 | 0.0821 | 0.2973 | 993.7923 | 0.185673 | -387.10251 | -387.095067 | -387.094123 | -387.133981 | 30.597 | CC12CC3CC1C2OC3 | CC12CC3COC1C2C3 | false | CC12CC3CCC1C2C3 | C1OC2C3CC1CC32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
18,544 | 4.2905 | 2.01612 | 1.61215 | 2.7492 | 67.05 | -0.2534 | 0.0043 | 0.2577 | 797.7564 | 0.121188 | -362.674518 | -362.668369 | -362.667425 | -362.704784 | 24.134 | N=C1OC2CC=CC12 | N=C1OC2CC=CC12 | true | CC1CC2CCCC12 | N=C1OC2CC=CC12 | 109.128 | 29.8467 | 0.93857 | 2 | 1 |
22,707 | 2.41684 | 1.41487 | 1.06749 | 1.0332 | 76.74 | -0.2383 | 0.0323 | 0.2706 | 1,171.5435 | 0.146338 | -438.973209 | -438.964474 | -438.96353 | -439.006727 | 32.616 | COC12CC(C1)C2=NO | COC12CC(C1)C2=NO | true | CCC1C2CC1(CC)C2 | N=C1C2CC1C2 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
86,540 | 3.21648 | 1.00875 | 0.95532 | 1.0117 | 81.76 | -0.2376 | 0.0697 | 0.3073 | 1,390.7623 | 0.202861 | -425.423343 | -425.412859 | -425.411915 | -425.458644 | 39.43 | CC1CC(O1)C(C)(C)O | CC1CC(C(C)(C)O)O1 | false | CC1CC(C(C)(C)C)C1 | C1COC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
2,501 | 4.48931 | 2.25385 | 1.50052 | 3.1817 | 46.65 | -0.2788 | -0.0626 | 0.2162 | 719.5108 | 0.064864 | -396.500849 | -396.494061 | -396.493117 | -396.532021 | 22.07 | O=CN(C=O)C=O | O=CN(C=O)C=O | true | CCC(CC)CC | 101.061 | 20.031 | -1.2424 | 3 | 0 | |
119,882 | 3.04002 | 0.94935 | 0.78357 | 2.6457 | 81.58 | -0.232 | 0.025 | 0.257 | 1,495.1055 | 0.182224 | -424.232482 | -424.222667 | -424.221723 | -424.26786 | 35.773 | OCCC1=CCCC1O | OCCC1=CCCC1O | true | CCCC1CCCC1C | C1=CCCC1 | 128.171 | 35.0266 | 0.4499 | 2 | 2 |
81,603 | 4.61847 | 0.91949 | 0.87591 | 4.7087 | 81.55 | -0.2393 | 0.0282 | 0.2675 | 1,371.0731 | 0.159361 | -382.001577 | -381.993178 | -381.992234 | -382.035095 | 31.886 | CC1C2CC1N2CC#N | CC1C2CC1N2CC#N | true | CCCC1C2CC1C2C | C1C2CC1N2 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
112,419 | 2.05212 | 1.55584 | 0.99645 | 5.3436 | 68.02 | -0.2574 | 0.048 | 0.3054 | 1,194.1959 | 0.148302 | -476.273759 | -476.264948 | -476.264004 | -476.307422 | 32.522 | CC1OC(=O)NC1CO | CC1OC(=O)NC1CO | true | CCC1CC(C)CC1C | O=C1NCCO1 | 131.131 | 29.9525 | -0.5244 | 3 | 2 |
123,064 | 4.82531 | 0.62065 | 0.60883 | 2.1213 | 76.05 | -0.2509 | 0.0664 | 0.3172 | 1,883.2953 | 0.181514 | -461.324133 | -461.314171 | -461.313227 | -461.361085 | 34.64 | OCCOCC1CCO1 | OCCOCC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 132.159 | 32.2618 | -0.2158 | 3 | 1 |
129,712 | 3.03705 | 1.31952 | 0.95342 | 1.2766 | 68.2 | -0.1969 | 0.0247 | 0.2217 | 1,178.6673 | 0.126004 | -471.208955 | -471.200164 | -471.19922 | -471.242394 | 32.409 | NC1=C(O)C(CO)=NN1 | Nc1[nH]nc(CO)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 129.119 | 30.5877 | -0.8102 | 4 | 4 |
69,699 | 3.71772 | 1.30441 | 1.18458 | 3.1064 | 79.19 | -0.2264 | -0.0207 | 0.2057 | 1,100.4491 | 0.158698 | -385.860519 | -385.852619 | -385.851675 | -385.892696 | 31.454 | CC12CC1C1C2CC1=O | CC12CC1C1C(=O)CC12 | false | CC1CC2C1C1CC21C | O=C1CC2C3CC3C12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
30,366 | 3.10397 | 1.6523 | 1.207 | 2.8405 | 73.98 | -0.2207 | 0.0256 | 0.2463 | 1,015.6946 | 0.139876 | -418.052269 | -418.045042 | -418.044098 | -418.084035 | 27.993 | OC1CCN2C=CN=C12 | OC1CCn2ccnc21 | false | CC1CCC2CCCC12 | c1cn2c(n1)CCC2 | 124.143 | 31.8038 | 0.3202 | 3 | 1 |
64,041 | 2.40838 | 1.65178 | 1.35198 | 1.2868 | 86.26 | -0.2242 | 0.0166 | 0.2408 | 1,083.7641 | 0.195423 | -367.21023 | -367.201684 | -367.20074 | -367.242516 | 34.774 | CC1(C)CC=CC2NC12 | CC1(C)CC=CC2NC21 | false | CC1(C)CCCC2CC21 | C1=CC2NC2CC1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
17,669 | 3.86537 | 1.48573 | 1.28898 | 1.2213 | 67.85 | -0.2549 | 0.0783 | 0.3332 | 992.7335 | 0.152037 | -384.898957 | -384.890535 | -384.88959 | -384.931534 | 31.445 | CC1(CC1O)C1CO1 | CC1(C2CO2)CC1O | false | CC1CC1(C)C1CC1 | C1CC1C1CO1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
81,704 | 2.59425 | 1.594 | 1.31161 | 0.4815 | 77.81 | -0.2363 | 0.08 | 0.3163 | 1,074.5148 | 0.184375 | -424.204175 | -424.196309 | -424.195365 | -424.235937 | 32.014 | CC1C2CC1OCCO2 | CC1C2CC1OCCO2 | true | CC1C2CCCCC1C2 | C1COC2CC(C2)O1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
69,407 | 3.12496 | 1.25481 | 1.19935 | 5.0239 | 77.9 | -0.2469 | -0.0157 | 0.2312 | 1,110.279 | 0.136309 | -380.865009 | -380.857043 | -380.856098 | -380.897454 | 30.514 | CC12CN1C(C=C2)C#N | CC12C=CC(C#N)N1C2 | false | CCC1CCC2(C)CC12 | C1=CC2CN2C1 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
86,445 | 1.86485 | 1.64619 | 0.91939 | 4.2695 | 80.34 | -0.2334 | 0.0583 | 0.2918 | 1,305.7514 | 0.184254 | -420.477489 | -420.468235 | -420.46729 | -420.511399 | 35.269 | CC1CC(C)NC(=O)N1 | CC1CC(C)NC(=O)N1 | true | CC1CC(C)CC(C)C1 | O=C1NCCCN1 | 128.175 | 35.2084 | 0.4663 | 1 | 2 |
21,381 | 5.69018 | 2.39912 | 1.68759 | 1.0849 | 52.81 | -0.2655 | -0.0463 | 0.2193 | 660.826 | 0.064901 | -409.628674 | -409.623779 | -409.622835 | -409.657618 | 18.611 | N1N=C2OC=NC2=N1 | c1nc2n[nH]nc2o1 | false | C1CC2CCCC2C1 | c1nc2n[nH]nc2o1 | 110.076 | 23.9497 | -0.0541 | 4 | 1 |
18,620 | 2.97888 | 2.31677 | 1.81639 | 4.7874 | 64.16 | -0.2469 | 0.0372 | 0.284 | 790.2123 | 0.132309 | -379.942109 | -379.934941 | -379.933996 | -379.973438 | 26.87 | CC1C2CNC(=O)N12 | CC1C2CNC(=O)N12 | true | CC1CCC2C(C)C12 | O=C1NCC2CN12 | 112.132 | 28.4877 | -0.2177 | 1 | 1 |
90,459 | 2.38488 | 1.51151 | 1.22119 | 1.4091 | 83.94 | -0.2245 | 0.03 | 0.2545 | 1,122.3616 | 0.171352 | -365.964628 | -365.956128 | -365.955184 | -365.997744 | 33.335 | CC1CC2C(C#C)N2C1 | C#CC1C2CC(C)CN12 | false | CCC1C2CC(C)CC12 | C1CC2CN2C1 | 121.183 | 36.896 | 0.7122 | 1 | 0 |
25,487 | 5.52754 | 1.01579 | 0.8581 | 2.8961 | 75.72 | -0.2561 | -0.0603 | 0.1958 | 1,256.6885 | 0.102909 | -432.91215 | -432.904806 | -432.903862 | -432.945093 | 26.238 | N=COC1=CN=CC=N1 | N=COc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 123.115 | 31.4437 | 0.46247 | 4 | 1 |
131,261 | 3.38994 | 1.83674 | 1.19128 | 5.3738 | 65.01 | -0.207 | 0.0219 | 0.2288 | 928.729 | 0.09216 | -448.945833 | -448.938768 | -448.937824 | -448.977301 | 26.24 | OC1=CNC2=NC=NN12 | Oc1c[nH]c2ncnn12 | false | CC1CCC2CCCC12 | c1nc2[nH]ccn2n1 | 124.103 | 29.0025 | -0.237 | 4 | 2 |
43,837 | 3.0685 | 1.51266 | 1.17096 | 4.238 | 73.74 | -0.2291 | 0.0212 | 0.2503 | 1,053.4995 | 0.137666 | -418.002386 | -417.994967 | -417.994022 | -418.034189 | 29.539 | O=C1NC2(CC2)C2NC12 | O=C1NC2(CC2)C2NC12 | true | CC1CC2(CC2)C2CC12 | O=C1NC2(CC2)C2NC12 | 124.143 | 30.8194 | -1.0108 | 2 | 2 |
117,041 | 4.49979 | 0.73034 | 0.63823 | 2.7486 | 78.38 | -0.2485 | -0.0526 | 0.1959 | 1,790.4878 | 0.168052 | -440.307555 | -440.296933 | -440.295989 | -440.344557 | 36.694 | CCCC(=O)C(=N)OC | CCCC(=O)C(=N)OC | true | CCCC(C)C(C)CC | 129.159 | 34.6507 | 0.97927 | 3 | 1 | |
59,757 | 2.14313 | 1.36468 | 1.12711 | 1.2843 | 87.85 | -0.2407 | 0.0737 | 0.3145 | 1,281.8987 | 0.229124 | -389.509003 | -389.498878 | -389.497934 | -389.543743 | 38.457 | CC(C)C1CCOC1C | CC(C)C1CCOC1C | true | CC(C)C1CCCC1C | C1CCOC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
86,583 | 2.87074 | 1.20832 | 0.91508 | 6.3935 | 68.49 | -0.252 | 0.0144 | 0.2664 | 1,263.2572 | 0.146862 | -476.229913 | -476.220673 | -476.219729 | -476.264474 | 33.638 | CC1OC(C1[NH3+])C([O-])=O | CC1OC(C(=O)[O-])C1[NH3+] | false | CC(C)C1CC(C)C1C | C1COC1 | 131.131 | 26.0181 | -2.8659 | 3 | 1 |
21,590 | 3.53417 | 2.324 | 1.40204 | 4.3611 | 64.91 | -0.2381 | -0.0685 | 0.1696 | 795.3921 | 0.083642 | -410.810034 | -410.802969 | -410.802025 | -410.841209 | 26.011 | NC1=CN=NOC1=N | N=c1onncc1N | false | CC1CCCCC1C | N=c1ccnno1 | 112.092 | 24.5651 | -0.86873 | 5 | 2 |
131,491 | 3.91682 | 1.13439 | 0.99636 | 2.0638 | 71.17 | -0.2491 | -0.0067 | 0.2425 | 1,173.8971 | 0.124943 | -437.859554 | -437.851938 | -437.850994 | -437.892131 | 28.925 | OC1CC1C1=NOC=C1 | OC1CC1c1ccon1 | false | CC1CC1C1CCCC1 | c1cc(C2CC2)no1 | 125.127 | 29.8678 | 0.5228 | 3 | 1 |
124,557 | 2.56249 | 1.37199 | 1.01233 | 4.5782 | 73.82 | -0.2444 | -0.0241 | 0.2203 | 1,206.5747 | 0.147215 | -435.239893 | -435.230845 | -435.229901 | -435.273751 | 33.49 | CC(C)C1=NON=C1N | CC(C)c1nonc1N | false | CC(C)C1CCCC1C | c1cnon1 | 127.147 | 32.7994 | 0.7752 | 4 | 1 |
99,692 | 1.70297 | 1.17408 | 0.74562 | 2.7752 | 88.08 | -0.2336 | -0.012 | 0.2216 | 1,595.3544 | 0.178006 | -387.098015 | -387.086328 | -387.085384 | -387.137787 | 39.374 | CCC(C#CC)C(C)=O | CC#CC(CC)C(C)=O | false | CCCC(CC)C(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
64,868 | 3.494 | 0.91185 | 0.8209 | 2.4841 | 83.55 | -0.2493 | -0.0275 | 0.2219 | 1,424.1448 | 0.156392 | -385.859599 | -385.850125 | -385.849181 | -385.89416 | 35.233 | CC1(CC(C1)C=O)C#C | C#CC1(C)CC(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
25,774 | 4.21778 | 1.09823 | 0.87685 | 4.3476 | 73.69 | -0.2186 | -0.0606 | 0.158 | 1,261.3407 | 0.112155 | -453.993491 | -453.984989 | -453.984045 | -454.027058 | 30.678 | CC(=O)C1=NC(N)=CO1 | CC(=O)c1nc(N)co1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 126.115 | 30.9199 | 0.4594 | 4 | 1 |
9,512 | 2.76876 | 1.90205 | 1.53111 | 3.1629 | 67.89 | -0.2444 | -0.0287 | 0.2157 | 915.8509 | 0.15251 | -384.950856 | -384.942404 | -384.94146 | -384.983635 | 31.33 | CC1(CO)CCC1=O | CC1(CO)CCC1=O | true | CCC1(C)CCC1C | O=C1CCC1 | 114.144 | 29.4338 | 0.3479 | 2 | 1 |
103,997 | 2.51397 | 1.31752 | 1.18749 | 1.077 | 85.46 | -0.2363 | 0.0701 | 0.3064 | 1,221.5059 | 0.204014 | -388.272365 | -388.262513 | -388.261568 | -388.306293 | 38.309 | CCC1(O)CC2CC12C | CCC1(O)CC2CC21C | false | CCC1(C)CC2CC21C | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
13,743 | 3.09916 | 1.66784 | 1.40195 | 3.0916 | 64.09 | -0.2418 | 0.0096 | 0.2514 | 911.1242 | 0.106391 | -378.691052 | -378.683022 | -378.682078 | -378.72364 | 29.411 | NC(=O)C1NC1C#C | C#CC1NC1C(N)=O | false | CCC1CC1C(C)C | C1CN1 | 110.116 | 28.7391 | -1.5547 | 2 | 2 |
58,147 | 3.19632 | 0.88292 | 0.87636 | 1.8344 | 79.21 | -0.2329 | 0.0261 | 0.259 | 1,433.1796 | 0.156777 | -419.175975 | -419.165573 | -419.164629 | -419.211607 | 38.172 | CC(O)C(N)=NCC#C | C#CCN=C(N)C(C)O | false | CCCCC(C)C(C)C | 126.159 | 37.0032 | -0.6424 | 2 | 2 | |
96,194 | 1.96452 | 1.4934 | 0.91807 | 1.2789 | 87.98 | -0.2275 | 0.0248 | 0.2523 | 1,340.8755 | 0.206705 | -388.311832 | -388.302497 | -388.301553 | -388.34549 | 36.499 | CC1=CCCCC(O)C1 | CC1=CCCCC(O)C1 | true | CC1CCCCC(C)C1 | C1=CCCCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
29,308 | 3.23706 | 1.26998 | 0.91849 | 1.8561 | 89.01 | -0.1789 | 0.0073 | 0.1862 | 1,232.6994 | 0.135439 | -380.880787 | -380.871357 | -380.870412 | -380.914513 | 35.133 | CC1=C(NC=C1N)C#C | C#Cc1[nH]cc(N)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 120.155 | 37.8771 | 0.88662 | 1 | 2 |
9,371 | 4.43732 | 0.99042 | 0.86241 | 2.2862 | 71.55 | -0.2483 | 0.0287 | 0.277 | 1,368.5082 | 0.162821 | -402.201197 | -402.191094 | -402.190149 | -402.237535 | 34.176 | CN=C(C)OCCO | CN=C(C)OCCO | true | CCCCC(C)CC | 117.148 | 32.0708 | 0.0435 | 3 | 1 | |
23,796 | 3.99766 | 1.87274 | 1.27531 | 2.1188 | 57.95 | -0.2484 | -0.0821 | 0.1663 | 834.4874 | 0.071671 | -438.658635 | -438.652465 | -438.651521 | -438.689185 | 22.956 | FC1=CC(=N)ON=C1 | N=c1cc(F)cno1 | false | CC1CCCC(C)C1 | N=c1cccno1 | 114.079 | 22.3157 | 0.29317 | 3 | 1 |
83,927 | 2.47257 | 1.42681 | 1.20048 | 3.2665 | 79.72 | -0.2336 | -0.0215 | 0.2122 | 1,135.5415 | 0.171221 | -403.14818 | -403.139413 | -403.138469 | -403.181695 | 32.756 | CC1N2CCCC12C=O | CC1N2CCCC12C=O | true | CCC12CCCC1C2C | C1CC2CN2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
13,771 | 3.2206 | 1.46588 | 1.20061 | 4.2782 | 65.84 | -0.2735 | 0.0162 | 0.2897 | 1,027.2831 | 0.129628 | -379.903143 | -379.894605 | -379.893661 | -379.936515 | 30.5 | CC(O)C1NC1C#N | CC(O)C1NC1C#N | true | CCC1CC1C(C)C | C1CN1 | 112.132 | 28.0055 | -0.76882 | 3 | 2 |
39,072 | 2.22939 | 2.06492 | 1.47276 | 0.1668 | 87.18 | -0.2315 | 0.0256 | 0.2571 | 997.851 | 0.186733 | -349.978863 | -349.9717 | -349.970756 | -350.01001 | 30.1 | C1C2CC=CCC1C=C2 | C1=CCC2C=CC(C1)C2 | false | C1CCC2CCC(C1)C2 | C1=CCC2C=CC(C1)C2 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
25,886 | 3.25213 | 1.0538 | 0.80449 | 7.1552 | 81.98 | -0.1787 | -0.0297 | 0.149 | 1,327.1205 | 0.110993 | -453.976034 | -453.966763 | -453.965819 | -454.009938 | 34.132 | NC(=[NH2+])C1=COC([O-])=C1 | NC(=[NH2+])c1coc([O-])c1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 126.115 | 28.3758 | -2.1824 | 2 | 2 |
46,690 | 2.82284 | 1.82177 | 1.4328 | 3.2672 | 70.63 | -0.2327 | -0.0215 | 0.2111 | 932.2698 | 0.138023 | -421.809026 | -421.802248 | -421.801304 | -421.840195 | 27.246 | O=C1CCC2C3OC1C23 | O=C1CCC2C3OC1C23 | true | CC1CCC2C3CC1C23 | O=C1CCC2C3OC1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
69,811 | 3.20803 | 1.61297 | 1.27384 | 3.2693 | 76.66 | -0.2417 | -0.0038 | 0.2379 | 1,016.3959 | 0.148884 | -401.912992 | -401.905613 | -401.904669 | -401.944395 | 29.855 | CC12NC1C1OC1C=C2 | CC12C=CC3OC3C1N2 | false | CC12CCC3CC3C1C2 | C1=CC2OC2C2NC12 | 123.155 | 33.1297 | 0.0541 | 2 | 1 |
37,377 | 2.82847 | 2.01883 | 1.83247 | 1.4199 | 80.15 | -0.2139 | 0.0886 | 0.3025 | 875.3044 | 0.176271 | -365.99505 | -365.988973 | -365.988028 | -366.024935 | 27.329 | C1C2C3C4CC(CC34)N12 | C1C2C3CC1N1CC1C23 | false | C1C2C3CC4C(C3)C4C12 | C1C2C3CC1N1CC1C23 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
12,662 | 3.1699 | 1.83676 | 1.32869 | 3.3367 | 67.34 | -0.2366 | -0.0168 | 0.2198 | 942.9225 | 0.153543 | -384.974928 | -384.96676 | -384.965815 | -385.007445 | 30.618 | CC1C(O)CCC1=O | CC1C(=O)CCC1O | false | CC1CCC(C)C1C | O=C1CCCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
43,315 | 3.1068 | 1.82226 | 1.29671 | 2.2428 | 66.85 | -0.248 | -0.0661 | 0.1818 | 915.5581 | 0.103607 | -436.72492 | -436.718449 | -436.717505 | -436.756198 | 24.623 | O=C1C=CC2N=COC12 | O=C1C=CC2N=COC12 | true | CC1CCC2CCCC12 | O=C1C=CC2N=COC12 | 123.111 | 31.3 | -0.079 | 3 | 0 |
115,299 | 3.81274 | 0.8837 | 0.75901 | 0.2352 | 96.01 | -0.225 | 0.0364 | 0.2614 | 1,623.1067 | 0.229837 | -352.393765 | -352.383937 | -352.382993 | -352.428186 | 37.849 | CCC1CCC(C)=CC1 | CCC1CC=C(C)CC1 | false | CCC1CCC(C)CC1 | C1=CCCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
52,872 | 1.98039 | 1.13426 | 0.9173 | 1.8207 | 91.9 | -0.2266 | 0.0442 | 0.2707 | 1,459.8556 | 0.191736 | -367.175251 | -367.164249 | -367.163305 | -367.21331 | 39.139 | CC#CC1(CN1)C(C)C | CC#CC1(C(C)C)CN1 | false | CCCC1(C(C)C)CC1 | C1CN1 | 123.199 | 39.0217 | 1.0077 | 1 | 1 |
111,989 | 3.95881 | 1.04479 | 0.92976 | 1.2618 | 83.77 | -0.2269 | 0.0177 | 0.2447 | 1,334.0315 | 0.18227 | -387.085472 | -387.076538 | -387.075594 | -387.118798 | 34.89 | CCC1C=CC2(O)CC12 | CCC1C=CC2(O)CC12 | true | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
122,689 | 3.96884 | 0.8238 | 0.7534 | 2.3019 | 75.36 | -0.2599 | 0.0818 | 0.3416 | 1,564.8726 | 0.183201 | -461.365222 | -461.35586 | -461.354915 | -461.401097 | 33.713 | OCCOC1CCCO1 | OCCOC1CCCO1 | true | CCCCC1CCCC1 | C1CCOC1 | 132.159 | 32.0118 | 0.1318 | 3 | 1 |
26,260 | 2.58251 | 1.43778 | 1.00818 | 2.4068 | 77.89 | -0.2207 | 0.022 | 0.2427 | 1,198.7821 | 0.160151 | -419.246258 | -419.237152 | -419.236207 | -419.280094 | 33.551 | CC(O)C1=CN=CN1C | CC(O)c1cncn1C | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 126.159 | 33.8418 | 0.4734 | 3 | 1 |
122,635 | 3.75227 | 0.73247 | 0.65653 | 2.2039 | 83.24 | -0.2437 | 0.0789 | 0.3226 | 1,805.4571 | 0.203616 | -425.407052 | -425.396446 | -425.395502 | -425.444159 | 37.266 | CCCOC1COC1C | CCCOC1COC1C | true | CCCCC1CCC1C | C1COC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
8,355 | 5.98819 | 1.04499 | 1.04496 | 0.2934 | 83.68 | -0.24 | 0.0533 | 0.2933 | 1,220.8917 | 0.154199 | -310.600753 | -310.59289 | -310.591945 | -310.634834 | 28.993 | CC#CC12CC(C1)C2 | CC#CC12CC(C1)C2 | true | CCCC12CC(C1)C2 | C1C2CC1C2 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
120,856 | 3.73526 | 0.62478 | 0.57081 | 1.8136 | 85.07 | -0.2486 | 0.0853 | 0.3339 | 2,022.1579 | 0.203355 | -425.384524 | -425.373575 | -425.372631 | -425.421986 | 37.873 | COCC1CC1COC | COCC1CC1COC | true | CCCC1CC1CCC | C1CC1 | 130.187 | 35.349 | 0.9153 | 2 | 0 |
190 | 8.61149 | 3.43237 | 2.49228 | 1.9162 | 55.77 | -0.1934 | 0.0496 | 0.243 | 523.1127 | 0.109918 | -249.397368 | -249.391707 | -249.390763 | -249.42627 | 20.832 | CC1=CC=CN1 | Cc1ccc[nH]1 | false | CC1CCCC1 | c1cc[nH]c1 | 81.118 | 25.5297 | 1.32312 | 0 | 1 |
93,939 | 3.27347 | 1.03067 | 0.92717 | 4.3567 | 75.48 | -0.241 | 0.035 | 0.276 | 1,321.096 | 0.17149 | -440.334127 | -440.324492 | -440.323548 | -440.370311 | 34.94 | NC(=O)C1CCC(O)C1 | NC(=O)C1CCC(O)C1 | true | CC1CCC(C(C)C)C1 | C1CCCC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
121,907 | 3.34019 | 0.6196 | 0.54886 | 0.1998 | 86.1 | -0.2605 | 0.0742 | 0.3347 | 2,070.7173 | 0.226133 | -426.628002 | -426.616112 | -426.615168 | -426.665803 | 42.73 | CC(O)C(C)CCCO | CC(O)C(C)CCCO | true | CCCCC(C)C(C)C | 132.203 | 37.1646 | 0.7758 | 2 | 2 | |
126,954 | 6.34268 | 0.79833 | 0.71784 | 2.6186 | 76.39 | -0.189 | 0.0456 | 0.2346 | 1,572.8827 | 0.149746 | -431.478751 | -431.469494 | -431.46855 | -431.513049 | 33.691 | CCNC1=NNC(N)=N1 | CCNc1n[nH]c(N)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 127.151 | 34.9588 | -0.1813 | 4 | 3 |
11,778 | 4.68631 | 1.81352 | 1.66299 | 4.13 | 62.14 | -0.2493 | -0.0345 | 0.2148 | 787.6541 | 0.106542 | -382.488393 | -382.482004 | -382.481059 | -382.519026 | 24.561 | O=CC12CC(O1)C=C2 | O=CC12C=CC(C1)O2 | false | CCC12CCC(C1)C2 | C1=CC2CC1O2 | 110.112 | 27.425 | 0.2828 | 2 | 0 |
77,867 | 2.19447 | 1.71603 | 1.57485 | 4.5084 | 67.92 | -0.2708 | 0.0148 | 0.2857 | 945.1644 | 0.124494 | -437.860688 | -437.852608 | -437.851664 | -437.893093 | 30.676 | OC1C2C(C#N)C2C1O | N#CC1C2C(O)C(O)C12 | false | CCC1C2C(C)C(C)C12 | C1CC2CC12 | 125.127 | 28.0966 | -0.89242 | 3 | 2 |
77,095 | 3.18122 | 1.11099 | 0.92101 | 1.6369 | 82.67 | -0.2547 | 0.047 | 0.3018 | 1,296.228 | 0.157019 | -385.829076 | -385.820028 | -385.819084 | -385.862803 | 34.386 | CC1C(CC11CO1)C#C | C#CC1CC2(CO2)C1C | false | CCC1CC2(CC2)C1C | C1CC2(C1)CO2 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
15,667 | 3.22447 | 1.61576 | 1.19404 | 1.577 | 75.65 | -0.2497 | 0.0123 | 0.2619 | 1,060.9094 | 0.17762 | -349.018903 | -349.010525 | -349.009581 | -349.051691 | 31.767 | CCC1CC=CC1O | CCC1CC=CC1O | true | CCC1CCCC1C | C1=CCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
55,050 | 3.46335 | 0.87056 | 0.85122 | 2.4375 | 70.03 | -0.2657 | -0.0451 | 0.2206 | 1,383.6001 | 0.121316 | -437.891978 | -437.882593 | -437.881649 | -437.927668 | 32.256 | CC(=O)C1OC1CC#N | CC(=O)C1OC1CC#N | true | CCCC1CC1C(C)C | C1CO1 | 125.127 | 29.572 | 0.25648 | 3 | 0 |
15,836 | 4.11405 | 1.02372 | 0.87475 | 1.0032 | 79.43 | -0.2501 | 0.0922 | 0.3423 | 1,388.7143 | 0.198789 | -350.185539 | -350.175849 | -350.174905 | -350.220278 | 34.861 | COCC(C)C1CC1 | COCC(C)C1CC1 | true | CCCC(C)C1CC1 | C1CC1 | 114.188 | 33.764 | 1.6789 | 1 | 0 |
47,736 | 2.57361 | 1.66663 | 1.13516 | 3.6098 | 68.52 | -0.2419 | -0.0366 | 0.2053 | 1,058.4245 | 0.13602 | -458.95458 | -458.946811 | -458.945867 | -458.987177 | 29.449 | O=C1COCCC11CO1 | O=C1COCCC12CO2 | false | CC1CCCCC12CC2 | O=C1COCCC12CO2 | 128.127 | 29.126 | -0.2552 | 3 | 0 |
56,279 | 4.87184 | 0.64651 | 0.63058 | 5.4727 | 76.26 | -0.247 | 0.0223 | 0.2692 | 1,796.5655 | 0.171345 | -440.29936 | -440.29005 | -440.289106 | -440.334894 | 33.814 | [O-]C(=O)C[NH2+]CC1CC1 | O=C([O-])C[NH2+]CC1CC1 | false | CC(C)CCCC1CC1 | C1CC1 | 129.159 | 29.3904 | -2.2903 | 2 | 1 |
61,082 | 3.81388 | 0.76388 | 0.71722 | 2.2133 | 75.78 | -0.2455 | -0.0716 | 0.1739 | 1,563.1091 | 0.132535 | -455.168244 | -455.158115 | -455.157171 | -455.204517 | 35.032 | CC(C=O)N=C(N)C=O | CC(C=O)N=C(N)C=O | true | CCC(C)CC(C)CC | 128.131 | 33.2124 | -0.8701 | 3 | 1 | |
66,530 | 2.97926 | 1.65667 | 1.2555 | 1.3263 | 80.4 | -0.2107 | 0.0225 | 0.2332 | 1,005.8968 | 0.122353 | -363.463734 | -363.456033 | -363.455089 | -363.495618 | 30.257 | CC12C3C4C(N13)C24C#C | C#CC12C3C1N1C3C12C | false | CCC12C3C4C(C31)C42C | C12C3C1N1C2C31 | 117.151 | 32.576 | 0.0745 | 1 | 0 |
112,428 | 2.0351 | 1.44083 | 0.93634 | 3.1084 | 75.67 | -0.2382 | 0.034 | 0.2722 | 1,283.8519 | 0.171298 | -440.336078 | -440.326761 | -440.325817 | -440.370326 | 34.833 | CCC1NC(=O)CC1O | CCC1NC(=O)CC1O | true | CCC1CC(C)CC1C | O=C1CCCN1 | 129.159 | 32.8455 | -0.3542 | 2 | 2 |
111,991 | 4.11885 | 1.10266 | 0.9746 | 2.1349 | 81.49 | -0.2254 | 0.0075 | 0.2329 | 1,285.0934 | 0.170412 | -403.114314 | -403.105422 | -403.104477 | -403.147834 | 33.593 | COC1C=CC2(C)NC12 | COC1C=CC2(C)NC12 | true | CCC1CCC2(C)CC12 | C1=CC2NC2C1 | 125.171 | 35.2657 | 0.3017 | 2 | 1 |
6,484 | 3.35952 | 1.43228 | 1.20253 | 2.5409 | 75.19 | -0.2356 | -0.0104 | 0.2252 | 1,086.7817 | 0.174657 | -349.019458 | -349.010177 | -349.009233 | -349.054201 | 33.842 | CC(=O)CC1(C)CC1 | CC(=O)CC1(C)CC1 | true | CC(C)CC1(C)CC1 | C1CC1 | 112.172 | 32.639 | 1.7656 | 1 | 0 |
83,681 | 2.45567 | 1.68082 | 1.35355 | 1.1809 | 73.2 | -0.2462 | 0.029 | 0.2752 | 997.9227 | 0.135005 | -421.747717 | -421.739493 | -421.738549 | -421.78075 | 31.178 | OC1C2COC2C1C#C | C#CC1C(O)C2COC12 | false | CCC1C(C)C2CCC12 | C1CC2OCC12 | 124.139 | 31.5598 | -0.3747 | 2 | 1 |
93,521 | 2.80253 | 1.36283 | 1.06112 | 3.5448 | 80.68 | -0.2327 | 0.0276 | 0.2603 | 1,203.2145 | 0.183806 | -420.422563 | -420.413556 | -420.412611 | -420.456038 | 34.637 | CC1NCC(=N)OC1C | CC1NCC(=N)OC1C | true | CC1CCC(C)C(C)C1 | N=C1CNCCO1 | 128.175 | 35.7384 | 0.36047 | 3 | 2 |
108,106 | 3.36146 | 1.38683 | 1.35626 | 1.1057 | 80.92 | -0.2331 | 0.0899 | 0.323 | 1,071.3781 | 0.185043 | -387.09215 | -387.084576 | -387.083631 | -387.124034 | 30.885 | COC12CC3CC1C2C3 | COC12CC3CC1C2C3 | true | CCC12CC3CC1C2C3 | C1C2CC3C1C3C2 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
94,373 | 2.9329 | 1.43203 | 1.25338 | 2.5434 | 77.89 | -0.2394 | 0.0752 | 0.3146 | 1,088.9081 | 0.170878 | -403.084018 | -403.075815 | -403.074871 | -403.116868 | 31.773 | CC1OCC11CC2CN12 | CC1OCC12CC1CN12 | false | CC1CCC12CC1CC12 | C1C2CC3(COC3)N12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
87,169 | 3.44663 | 1.02209 | 0.99267 | 1.8485 | 82.25 | -0.2259 | 0.0789 | 0.3048 | 1,327.8365 | 0.193171 | -404.292214 | -404.282553 | -404.281609 | -404.327335 | 35.485 | CN1CC1(C)C1COC1 | CN1CC1(C)C1COC1 | true | CC1CC1(C)C1CCC1 | C1OCC1C1CN1 | 127.187 | 35.344 | 0.3369 | 2 | 0 |
124,912 | 3.92792 | 1.5386 | 1.29427 | 3.6396 | 73.66 | -0.2515 | -0.0134 | 0.2381 | 980.8995 | 0.126506 | -396.885628 | -396.87868 | -396.877735 | -396.916848 | 26.934 | CC12CC1N1N=CN=C21 | CC12CC1n1ncnc12 | false | CC12CC1C1CCCC12 | c1nc2n(n1)C1CC21 | 121.143 | 31.028 | 0.4942 | 3 | 0 |
72,503 | 2.63346 | 1.76404 | 1.47654 | 2.2081 | 69.38 | -0.2535 | 0.0633 | 0.3168 | 956.382 | 0.161755 | -460.175809 | -460.168491 | -460.167546 | -460.206999 | 30.18 | OC12COC(C1)OCC2 | OC12CCOC(C1)OC2 | false | CC12CCCC(CC1)C2 | C1CC2COC(C2)O1 | 130.143 | 29.8758 | -0.1158 | 3 | 1 |
126,771 | 2.62936 | 1.34792 | 0.95024 | 2.3246 | 75.61 | -0.1923 | 0.0396 | 0.2319 | 1,249.2916 | 0.14994 | -431.485429 | -431.476271 | -431.475326 | -431.519531 | 33.827 | CCN1N=C(N)N=C1N | CCn1nc(N)nc1N | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 127.151 | 34.5208 | -0.5376 | 5 | 2 |
113,792 | 3.45374 | 0.98371 | 0.92855 | 1.4174 | 79.79 | -0.2406 | 0.0839 | 0.3244 | 1,389.4785 | 0.180658 | -424.194604 | -424.185059 | -424.184114 | -424.22919 | 36.123 | CCC1OC1C1(O)CC1 | CCC1OC1C1(O)CC1 | true | CCC1CC1C1(C)CC1 | C1CC1C1CO1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
44,246 | 3.32627 | 1.50405 | 1.20862 | 3.3108 | 62.57 | -0.2739 | -0.0245 | 0.2493 | 984.3992 | 0.102613 | -473.852631 | -473.845712 | -473.844768 | -473.884528 | 25.704 | N=C1OC2C1COC2=O | N=C1OC2C(=O)OCC12 | false | CC1CC2C(C)CCC12 | N=C1OC2C(=O)OCC12 | 127.099 | 27.0487 | -0.46453 | 4 | 1 |
111,227 | 3.28351 | 1.26789 | 1.17667 | 0.8353 | 83.55 | -0.2262 | 0.0205 | 0.2467 | 1,163.6809 | 0.184267 | -387.076156 | -387.068141 | -387.067197 | -387.108481 | 31.875 | COC1C2CC1C=CC2 | COC1C2C=CCC1C2 | false | CCC1C2CCCC1C2 | C1=CC2CC(C1)C2 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
17,063 | 5.85552 | 1.28581 | 1.24919 | 0.927 | 73.27 | -0.2138 | 0.0925 | 0.3063 | 1,056.4884 | 0.164881 | -364.96739 | -364.959438 | -364.958493 | -364.999596 | 29.944 | COC1C2CC1N2C | COC1C2CC1N2C | true | CCC1C2CC1C2C | C1C2CC1N2 | 113.16 | 30.753 | 0.0877 | 2 | 0 |
54,925 | 5.18135 | 0.83939 | 0.81642 | 6.3356 | 74.06 | -0.261 | 0.0066 | 0.2676 | 1,391.4976 | 0.136583 | -418.050247 | -418.041177 | -418.040233 | -418.085565 | 32.265 | NC(=O)C1CC(C1)C#N | N#CC1CC(C(N)=O)C1 | false | CCC1CC(C(C)C)C1 | C1CCC1 | 124.143 | 31.0214 | 0.02148 | 2 | 1 |
65,137 | 2.93916 | 1.44557 | 1.29755 | 1.5652 | 77.71 | -0.2281 | 0.0841 | 0.3122 | 1,077.0498 | 0.170775 | -403.07677 | -403.06841 | -403.067466 | -403.109683 | 32.355 | CC1(CO1)C1C2CCN12 | CC1(C2C3CCN32)CO1 | false | CC1(C2C3CCC32)CC1 | C1OC1C1C2CCN21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
38,348 | 2.24141 | 2.11241 | 1.31224 | 1.6353 | 84.38 | -0.2205 | -0.0317 | 0.1888 | 1,008.6897 | 0.162179 | -385.878398 | -385.871146 | -385.870201 | -385.909987 | 29.215 | C1C2CC=CC=CC1O2 | C1=CCC2CC(C=C1)O2 | false | C1CCC2CC(CC1)C2 | C1=CCC2CC(C=C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
18,724 | 3.15675 | 2.24426 | 1.51642 | 2.2407 | 67.44 | -0.2539 | 0.084 | 0.3379 | 869.7949 | 0.154867 | -384.931668 | -384.924485 | -384.923541 | -384.962863 | 27.884 | CC1OCCC2OC12 | CC1OCCC2OC12 | true | CC1CCCC2CC12 | C1CC2OC2CO1 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
7,443 | 3.04257 | 1.45104 | 1.31494 | 3.9439 | 67.59 | -0.2587 | 0.0187 | 0.2775 | 1,043.6346 | 0.163472 | -402.244731 | -402.234984 | -402.23404 | -402.279118 | 35.238 | CC(C)C(O)C(N)=O | CC(C)C(O)C(N)=O | true | CC(C)C(C)C(C)C | 117.148 | 30.0392 | -0.5114 | 2 | 2 |
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