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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
60,418 | 4.62965 | 0.69368 | 0.62939 | 2.1883 | 83.71 | -0.2551 | 0.0805 | 0.3355 | 1,841.9705 | 0.204584 | -425.412969 | -425.40285 | -425.401906 | -425.449033 | 37.215 | CC(O)COC1CCC1 | CC(O)COC1CCC1 | true | CC(C)CCC1CCC1 | C1CCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
30,457 | 5.01375 | 1.02737 | 0.85716 | 3.2577 | 81.4 | -0.1839 | -0.0524 | 0.1315 | 1,299.7121 | 0.124583 | -434.090892 | -434.082085 | -434.08114 | -434.125158 | 31.293 | CN=C1NC=C(O)C=N1 | CN=c1ncc(O)c[nH]1 | false | CCC1CCC(C)CC1 | N=c1nccc[nH]1 | 125.131 | 31.7395 | -0.3542 | 3 | 2 |
25,126 | 2.99432 | 1.63456 | 1.27229 | 3.0309 | 59.11 | -0.2809 | -0.1018 | 0.1791 | 920.9167 | 0.065945 | -488.721226 | -488.714353 | -488.713409 | -488.753065 | 24.566 | O=C1OC=NC(=O)C=N1 | O=c1cnc(=O)ocn1 | false | CC1CCCC(C)CC1 | O=c1cnc(=O)ocn1 | 126.071 | 26.838 | -1.21 | 5 | 0 |
128,832 | 3.49133 | 1.11338 | 0.87415 | 5.079 | 68.03 | -0.2411 | -0.0277 | 0.2134 | 1,283.6538 | 0.124183 | -471.152745 | -471.144165 | -471.143221 | -471.18648 | 30.804 | COCC1=NON=C1N | COCc1nonc1N | false | CCCC1CCCC1C | c1cnon1 | 129.119 | 29.4234 | -0.2018 | 5 | 1 |
67,442 | 2.30158 | 2.07208 | 1.85865 | 2.5504 | 72.18 | -0.2299 | -0.0361 | 0.1938 | 865.0579 | 0.137232 | -417.923247 | -417.916245 | -417.915301 | -417.954109 | 28.774 | OC12C3CC1NC2=NC3 | OC12C3=NCC1CC2N3 | false | CC12C3CCC1CC2C3 | C1N=C2NC3CC1C23 | 124.143 | 32.2825 | -0.8787 | 3 | 2 |
51,120 | 3.83451 | 1.0718 | 0.96924 | 3.671 | 68.85 | -0.2294 | -0.0341 | 0.1953 | 1,202.5717 | 0.121938 | -437.78024 | -437.772338 | -437.771394 | -437.813789 | 29.35 | O=CCC12NC1C1OC21 | O=CCC12NC1C1OC12 | false | CCCC12CC1C1CC12 | N1C2C1C1OC21 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
101,999 | 3.17521 | 0.68389 | 0.58406 | 1.8468 | 75.9 | -0.266 | -0.0747 | 0.1913 | 1,780.1661 | 0.108403 | -457.734187 | -457.723945 | -457.723001 | -457.771961 | 33.15 | OCC(C=O)C#CC=O | O=CC#CC(C=O)CO | false | CCCCC(CC)CC | 126.111 | 30.4798 | -1.0039 | 3 | 1 | |
18,912 | 3.89613 | 2.37806 | 2.12557 | 1.6429 | 70.21 | -0.2192 | 0.0833 | 0.3025 | 732.93 | 0.144128 | -326.677797 | -326.671679 | -326.670735 | -326.707568 | 25.283 | CC12C3CC4C(C13)N24 | CC12C3CC4C(C31)N42 | false | CC12C3CC4C(C41)C32 | C1C2C3C2N2C1C32 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
53,761 | 6.21917 | 0.47022 | 0.45099 | 2.9565 | 82.28 | -0.2589 | -0.0543 | 0.2046 | 2,321.7012 | 0.1315 | -421.827179 | -421.816578 | -421.815633 | -421.866295 | 34.552 | CC(=O)C#CCCC=O | CC(=O)C#CCCC=O | true | CCCCCCC(C)C | 124.139 | 33.755 | 0.5579 | 2 | 0 | |
29,836 | 3.96721 | 1.06709 | 0.84782 | 6.9358 | 81.23 | -0.2096 | 0.0002 | 0.2097 | 1,297.8335 | 0.125925 | -396.982797 | -396.974077 | -396.973133 | -397.016267 | 31.654 | CN1C=C(C=C1N)C#N | Cn1cc(C#N)cc1N | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 121.143 | 34.5404 | 0.47898 | 3 | 1 |
105,657 | 2.0078 | 1.49707 | 1.17132 | 4.2059 | 72.4 | -0.2448 | 0.0211 | 0.266 | 1,139.2637 | 0.148254 | -435.23765 | -435.228246 | -435.227301 | -435.272058 | 34.258 | NCC1(NCC1O)C#N | N#CC1(CN)NCC1O | false | CCC1(CC)CCC1C | C1CNC1 | 127.147 | 31.4079 | -1.82842 | 4 | 3 |
11,008 | 3.83843 | 1.83938 | 1.51799 | 4.134 | 68.06 | -0.2477 | -0.0059 | 0.2418 | 876.8107 | 0.142562 | -363.881609 | -363.874265 | -363.873321 | -363.913157 | 28.057 | CC12CN1C(=O)CC2 | CC12CCC(=O)N1C2 | false | CC1CCC2(C)CC12 | O=C1CCC2CN12 | 111.144 | 29.352 | 0.3811 | 1 | 0 |
35,688 | 2.51911 | 1.44697 | 1.08197 | 0.1308 | 73.67 | -0.2551 | 0.0094 | 0.2646 | 1,125.4213 | 0.13446 | -421.737415 | -421.729002 | -421.728058 | -421.771321 | 30.653 | C#CC1OCC11COC1 | C#CC1OCC12COC2 | false | CCC1CCC12CCC2 | C1OCC12COC2 | 124.139 | 31.825 | 0.035 | 2 | 0 |
20,992 | 3.45797 | 2.02828 | 1.30994 | 5.7921 | 70.68 | -0.2353 | 0.0267 | 0.262 | 939.8263 | 0.142073 | -360.080645 | -360.072037 | -360.071093 | -360.115082 | 29.767 | CN1C(C)=NN=C1C | Cc1nnc(C)n1C | false | CC1CCC(C)C1C | c1nnc[nH]1 | 111.148 | 30.477 | 0.43194 | 3 | 0 |
84,327 | 3.18165 | 1.36704 | 0.96369 | 7.4632 | 80.81 | -0.2021 | -0.0005 | 0.2016 | 1,177.8771 | 0.138132 | -418.062781 | -418.05456 | -418.053615 | -418.095372 | 31.46 | CN1C=CC(=O)[CH-]C1=[NH2+] | Cn1ccc(=O)[cH-]c1=[NH2+] | false | CC1CCC(C)C(C)C1 | [NH2+]=c1[cH-]c(=O)cc[nH]1 | 124.143 | 32.3364 | -2.236 | 2 | 1 |
107,528 | 1.99564 | 1.64028 | 1.10755 | 4.5199 | 75.99 | -0.2693 | 0.028 | 0.2973 | 1,137.1654 | 0.148007 | -401.93018 | -401.921576 | -401.920631 | -401.963819 | 32.018 | OCC12CC1CC2C#N | N#CC1CC2CC12CO | false | CCC1CC2CC12CC | C1CC2CC12 | 123.155 | 31.3458 | 0.52848 | 2 | 1 |
65,103 | 3.17636 | 1.38819 | 1.15162 | 2.3061 | 75.16 | -0.2481 | 0.0685 | 0.3167 | 1,118.4548 | 0.157649 | -422.969748 | -422.961356 | -422.960412 | -423.0028 | 32.275 | CC1(CO1)C12CCC1O2 | CC1(C23CCC2O3)CO1 | false | CC1(C23CCC2C3)CC1 | C1OC1C12CCC1O2 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
128,349 | 3.33179 | 1.29882 | 0.94671 | 4.7819 | 73.01 | -0.2067 | 0.0375 | 0.2442 | 1,214.543 | 0.136225 | -451.318338 | -451.309167 | -451.308223 | -451.352529 | 32.503 | CNC1=NOC(=N)N1C | CNc1noc(=N)n1C | false | CCC1CCC(C)C1C | N=c1[nH]cno1 | 128.135 | 30.8754 | -0.46573 | 5 | 2 |
56,122 | 4.96926 | 0.70267 | 0.62036 | 2.2924 | 68.8 | -0.264 | -0.107 | 0.157 | 1,702.0447 | 0.119755 | -475.029516 | -475.019565 | -475.018621 | -475.066193 | 33.16 | CC(=N)OCC(=O)C=O | CC(=N)OCC(=O)C=O | true | CCC(C)CCC(C)C | 129.115 | 30.4237 | -0.23183 | 4 | 1 | |
90,367 | 2.18173 | 1.64279 | 1.34749 | 3.8926 | 78.69 | -0.236 | 0.001 | 0.237 | 1,080.6373 | 0.170434 | -403.151961 | -403.143305 | -403.142361 | -403.184947 | 33.47 | CC1CN2C(=O)CC12C | CC1CN2C(=O)CC12C | true | CC1CC2(C)C(C)CC12 | O=C1CC2CCN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
60,793 | 2.75593 | 1.20017 | 1.03871 | 3.0945 | 65.8 | -0.2876 | -0.0596 | 0.2281 | 1,163.5157 | 0.120323 | -475.034123 | -475.02434 | -475.023395 | -475.068621 | 34.991 | CC(O)(C#N)C(O)C=O | CC(O)(C#N)C(O)C=O | true | CCC(C)C(C)(C)CC | 129.115 | 28.3076 | -1.17922 | 4 | 2 | |
39,745 | 3.12979 | 1.64177 | 1.46525 | 1.6705 | 81.35 | -0.2223 | 0.0867 | 0.309 | 987.9393 | 0.173772 | -365.968607 | -365.961574 | -365.96063 | -365.999754 | 29.316 | C1CC11C2C3CCC1N23 | C1CC2N3C1C3C21CC1 | false | C1CC2C3C1C3C21CC1 | C1CC2N3C1C3C21CC1 | 121.183 | 34.104 | 0.9954 | 1 | 0 |
23,251 | 3.21218 | 1.47153 | 1.10409 | 3.8377 | 70.34 | -0.2435 | -0.0662 | 0.1774 | 1,053.0416 | 0.112911 | -453.898092 | -453.890545 | -453.889601 | -453.930526 | 28.543 | ON=C1CC2CN2C1=O | O=C1C(=NO)CC2CN12 | false | CCC1CC2CC2C1C | N=C1CC2CN2C1=O | 126.115 | 29.3395 | -0.5689 | 3 | 1 |
127,893 | 1.56237 | 1.09375 | 0.6547 | 2.3445 | 72.72 | -0.2496 | -0.0271 | 0.2225 | 1,639.222 | 0.105578 | -450.194637 | -450.182013 | -450.181069 | -450.238512 | 36.248 | CN=C1N=NOC(C)=N1 | CN=c1nnoc(C)n1 | false | CCC1CCCC(C)C1 | N=c1nconn1 | 126.119 | 28.317 | -0.69648 | 5 | 0 |
70,841 | 2.99364 | 1.73956 | 1.40751 | 0.0637 | 85.62 | -0.2321 | 0.0954 | 0.3275 | 1,019.7858 | 0.182721 | -349.896342 | -349.888627 | -349.887683 | -349.927714 | 32.301 | CC12CC3(C)C4C(C14)C23 | CC12CC3(C)C4C(C41)C23 | false | CC12CC3(C)C4C(C41)C23 | C1C2C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
126,123 | 4.53314 | 0.9928 | 0.8226 | 0.7286 | 69.11 | -0.2668 | -0.0649 | 0.2019 | 1,331.5008 | 0.110686 | -453.946604 | -453.938111 | -453.937167 | -453.980774 | 29.591 | CCC(=O)C1=CON=N1 | CCC(=O)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 126.115 | 28.9195 | 0.6623 | 4 | 0 |
114,457 | 4.63294 | 1.16637 | 1.09769 | 2.5621 | 74.73 | -0.2427 | 0.0925 | 0.3353 | 1,142.9685 | 0.161282 | -422.976803 | -422.969575 | -422.968631 | -423.008564 | 29.148 | OCC1OC2C3CC2C13 | OCC1OC2C3CC2C13 | true | CCC1CC2C3CC2C13 | C1OC2C3CC2C13 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
131,909 | 4.33076 | 1.1786 | 0.93185 | 5.6775 | 68.08 | -0.2728 | -0.0974 | 0.1754 | 1,168.818 | 0.088532 | -489.827704 | -489.820082 | -489.819138 | -489.860703 | 26.614 | CC1=CN=C(O1)N(=O)=O | Cc1cnc([N+](=O)[O-])o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 128.087 | 27.8944 | 0.89122 | 4 | 0 |
127,427 | 2.35488 | 1.57992 | 0.96264 | 0.844 | 80.87 | -0.1962 | 0.0336 | 0.2298 | 1,235.9859 | 0.157683 | -419.239508 | -419.229139 | -419.228195 | -419.275189 | 35.81 | CN1N=C(C)C(O)=C1C | Cc1nn(C)c(C)c1O | false | CC1CC(C)C(C)C1C | c1cn[nH]c1 | 126.159 | 34.3468 | 0.74254 | 3 | 1 |
17,857 | 5.17142 | 1.58209 | 1.48701 | 2.2141 | 64.22 | -0.2367 | 0.0665 | 0.3032 | 869.8168 | 0.130965 | -383.657125 | -383.650426 | -383.649481 | -383.688253 | 25.146 | C1OC2C1C21COC1 | C1OC2C1C21COC1 | true | C1CC2(C1)C1CCC12 | C1OC2C1C21COC1 | 112.128 | 26.482 | 0.0316 | 2 | 0 |
75,446 | 2.68205 | 1.22437 | 0.86911 | 2.6875 | 78.65 | -0.243 | -0.0279 | 0.2152 | 1,321.0469 | 0.157881 | -423.046332 | -423.037375 | -423.036431 | -423.080438 | 32.761 | CC1=CCOC(C1)C=O | CC1=CCOC(C=O)C1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
77,172 | 2.90939 | 1.24565 | 1.01805 | 2.333 | 70.18 | -0.2489 | 0.0192 | 0.2681 | 1,189.2501 | 0.136212 | -455.106427 | -455.097906 | -455.096962 | -455.140199 | 31.077 | NC1C(OC1=N)C1CO1 | N=C1OC(C2CO2)C1N | false | CC1CC(C2CC2)C1C | N=C1CC(C2CO2)O1 | 128.131 | 30.3151 | -0.91143 | 4 | 2 |
14,951 | 4.58063 | 1.47011 | 1.17526 | 1.9601 | 61.04 | -0.2598 | -0.0337 | 0.226 | 978.0548 | 0.130759 | -420.883085 | -420.875811 | -420.874867 | -420.915166 | 26.489 | O=CC1CCOCO1 | O=CC1CCOCO1 | true | CCC1CCCCC1 | C1COCOC1 | 116.116 | 26.373 | -0.0517 | 3 | 0 |
113,355 | 2.17673 | 1.09672 | 0.83196 | 2.9281 | 80.56 | -0.2472 | -0.0219 | 0.2253 | 1,460.0077 | 0.180148 | -424.225925 | -424.215529 | -424.214584 | -424.261758 | 37.195 | CCC1CC1(CO)C=O | CCC1CC1(C=O)CO | false | CCC1CC1(CC)CC | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
89,178 | 2.30709 | 1.3381 | 1.12505 | 0.1495 | 93.86 | -0.237 | 0.088 | 0.325 | 1,295.1086 | 0.227447 | -352.345077 | -352.334873 | -352.333929 | -352.379031 | 39.935 | CC1CC2(C)C1C2(C)C | CC1CC2(C)C1C2(C)C | true | CC1CC2(C)C1C2(C)C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
41,120 | 3.76445 | 1.89029 | 1.50301 | 0.2312 | 82.42 | -0.2145 | 0.0082 | 0.2227 | 905.0349 | 0.162778 | -348.707761 | -348.701723 | -348.700779 | -348.737636 | 26.917 | C1CC23C=CC4C2C1C34 | C1=CC23CCC4C2C1C43 | false | C1CC23CCC4C2C1C43 | C1=CC23CCC4C2C1C43 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
24,223 | 3.87109 | 1.5848 | 1.23353 | 3.5224 | 77.69 | -0.1999 | 0.033 | 0.2329 | 993.6515 | 0.14064 | -380.898206 | -380.891739 | -380.890795 | -380.928823 | 26.732 | C1C2CC3=C(N=CN3)C12 | c1nc2c([nH]1)CC1CC21 | false | C1CC2CC3CC3C2C1 | c1nc2c([nH]1)CC1CC21 | 120.155 | 33.1397 | 1.0693 | 1 | 1 |
86,494 | 2.43626 | 1.28407 | 0.9731 | 2.9481 | 74.05 | -0.235 | -0.0398 | 0.1952 | 1,241.3878 | 0.144755 | -439.069896 | -439.060405 | -439.059461 | -439.105492 | 32.944 | CN1CC(C1)(C=O)C=O | CN1CC(C=O)(C=O)C1 | false | CCC1(CC)CC(C)C1 | C1CNC1 | 127.143 | 32.058 | -0.684 | 3 | 0 |
133,613 | 2.93378 | 1.40176 | 1.26552 | 2.2702 | 49.89 | -0.2785 | 0.0784 | 0.3569 | 983.1363 | 0.097881 | -605.325892 | -605.317931 | -605.316987 | -605.360269 | 27.556 | FC(F)(F)C1OCCO1 | FC(F)(F)C1OCCO1 | true | CC(C)(C)C1CCCC1 | C1COCO1 | 142.076 | 21.747 | 0.9216 | 2 | 0 |
10,122 | 2.49865 | 1.60757 | 1.03228 | 5.3095 | 63.41 | -0.2721 | -0.0474 | 0.2247 | 1,113.9447 | 0.127089 | -420.907916 | -420.89895 | -420.898006 | -420.942175 | 30.305 | CCC(OC=O)C=O | CCC(C=O)OC=O | false | CCCC(CC)CC | 116.116 | 27.292 | 0.1369 | 3 | 0 | |
109,581 | 2.12864 | 1.39596 | 0.98633 | 1.93 | 78.91 | -0.2271 | 0.0624 | 0.2896 | 1,285.078 | 0.192751 | -441.454569 | -441.444205 | -441.443261 | -441.490681 | 37.967 | CC1C(O)C(CO)N1C | CC1C(O)C(CO)N1C | true | CCC1C(C)C(C)C1C | C1CNC1 | 131.175 | 34.1056 | -0.9579 | 3 | 2 |
122,646 | 3.5136 | 0.67701 | 0.60975 | 1.6082 | 82.52 | -0.2535 | 0.073 | 0.3264 | 1,866.0655 | 0.204666 | -425.4078 | -425.397301 | -425.396357 | -425.444106 | 38.051 | OCCCC1CCC1O | OCCCC1CCC1O | true | CCCCC1CCC1C | C1CCC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
31,005 | 3.06386 | 1.17838 | 0.88329 | 2.6466 | 71.86 | -0.1961 | 0.0395 | 0.2356 | 1,273.7132 | 0.136452 | -455.190169 | -455.181137 | -455.180193 | -455.223962 | 33.235 | CC1=C(CO)N=C(O)N1 | Cc1[nH]c(O)nc1CO | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 128.131 | 30.9123 | -0.08398 | 3 | 3 |
58,624 | 2.24966 | 1.18677 | 1.11003 | 1.6289 | 87.75 | -0.2562 | 0.0778 | 0.334 | 1,344.4681 | 0.226362 | -389.484948 | -389.474032 | -389.473088 | -389.520441 | 41.262 | CC(C)C1(CO1)C(C)C | CC(C)C1(C(C)C)CO1 | false | CC(C)C1(C(C)C)CC1 | C1CO1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
66,119 | 2.61247 | 1.47669 | 1.31618 | 3.3457 | 74.96 | -0.2876 | 0.015 | 0.3027 | 1,046.4953 | 0.14869 | -401.960203 | -401.952126 | -401.951182 | -401.992576 | 31.602 | OC1(CCC2CC12)C#N | N#CC1(O)CCC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2C1 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
88,917 | 3.10903 | 0.95698 | 0.82889 | 4.9833 | 74.95 | -0.254 | -0.0844 | 0.1696 | 1,402.6017 | 0.133735 | -417.990282 | -417.980846 | -417.979902 | -418.025999 | 32.854 | CC1CN1CC(=O)C#N | CC1CN1CC(=O)C#N | true | CCC(C)CC1CC1C | C1CN1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
14,976 | 4.37993 | 1.54863 | 1.20846 | 1.4468 | 70.01 | -0.2454 | 0.0218 | 0.2672 | 1,009.921 | 0.154161 | -384.940499 | -384.932705 | -384.931761 | -384.97268 | 28.871 | COC1CC=CCO1 | COC1CC=CCO1 | true | CCC1CCCCC1 | C1=CCOCC1 | 114.144 | 30.506 | 0.9354 | 2 | 0 |
65,720 | 3.7883 | 1.07566 | 0.99589 | 2.5464 | 73.77 | -0.2628 | 0.0174 | 0.2801 | 1,226.5896 | 0.145723 | -439.039218 | -439.030607 | -439.029663 | -439.072604 | 32.284 | CC1(CC2OC12)OC=N | CC1(OC=N)CC2OC21 | false | CCCC1(C)CC2CC21 | C1CC2OC12 | 127.143 | 31.5517 | 0.53987 | 3 | 1 |
51,732 | 3.35805 | 0.96124 | 0.82238 | 3.7351 | 76.83 | -0.2441 | -0.0219 | 0.2222 | 1,407.3335 | 0.157371 | -422.996862 | -422.987828 | -422.986884 | -423.031931 | 32.424 | O=CCC1OCC11CC1 | O=CCC1OCC12CC2 | false | CCCC1CCC12CC2 | C1CC12COC2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
67,741 | 3.40034 | 1.55761 | 1.35165 | 2.2489 | 76.26 | -0.2251 | -0.0026 | 0.2225 | 996.232 | 0.147377 | -401.903117 | -401.895486 | -401.894542 | -401.934463 | 31.307 | CC12C=CC3(O)CN1C23 | CC12C=CC3(O)CN1C32 | false | CC12CCC3(C)C(C1)C23 | C1=CC2C3C1CN23 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
42,793 | 2.40626 | 1.74376 | 1.38682 | 3.5326 | 69.39 | -0.2442 | -0.0465 | 0.1977 | 967.6625 | 0.125793 | -437.898243 | -437.890972 | -437.890028 | -437.930193 | 27.998 | O=C1C2CCC(=O)C1N2 | O=C1CCC2NC1C2=O | false | CC1CCC2CC1C2C | O=C1CCC2NC1C2=O | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
58,968 | 2.68825 | 1.41623 | 1.20573 | 1.0983 | 70.62 | -0.2463 | 0.0516 | 0.298 | 1,106.5119 | 0.157708 | -460.113716 | -460.104853 | -460.103909 | -460.147333 | 33.055 | CC(O)C12COC1CO2 | CC(O)C12COC1CO2 | true | CC(C)C12CCC1CC2 | C1OC2COC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
121,914 | 3.15258 | 0.70257 | 0.60727 | 0.8389 | 93.96 | -0.2453 | 0.0847 | 0.33 | 2,000.5872 | 0.248855 | -390.704321 | -390.692132 | -390.691188 | -390.742583 | 43.772 | CCCOC(C)C(C)C | CCCOC(C)C(C)C | true | CCCCC(C)C(C)C | 130.231 | 40.543 | 2.4575 | 1 | 0 | |
104,486 | 2.69519 | 1.51853 | 1.15835 | 3.1952 | 76.15 | -0.2489 | -0.0397 | 0.2091 | 1,093.5854 | 0.15979 | -422.968619 | -422.960506 | -422.959561 | -423.00167 | 31.354 | OCC1(C=O)C2CC1C2 | O=CC1(CO)C2CC1C2 | false | CCC1(CC)C2CC1C2 | C1C2CC1C2 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
46,470 | 3.01822 | 1.53308 | 1.11216 | 4.8657 | 72.79 | -0.2557 | -0.0656 | 0.1901 | 1,066.1779 | 0.124949 | -437.902846 | -437.89507 | -437.894125 | -437.935788 | 29.011 | N=C1OCC2(CC2)C1=O | N=C1OCC2(CC2)C1=O | true | CC1CCC2(CC2)C1C | N=C1OCC2(CC2)C1=O | 125.127 | 30.3527 | 0.34317 | 3 | 1 |
26,527 | 2.37329 | 1.83311 | 1.04757 | 5.232 | 73.97 | -0.2472 | -0.0388 | 0.2085 | 1,095.6268 | 0.12385 | -437.949828 | -437.941276 | -437.940332 | -437.98362 | 30.467 | CC1=C(C)C(=O)N=CO1 | Cc1ocnc(=O)c1C | false | CC1CCCC(C)C1C | O=c1ccocn1 | 125.127 | 32.247 | 0.65164 | 3 | 0 |
40,069 | 4.49515 | 1.17629 | 1.05207 | 1.5222 | 83.46 | -0.2241 | 0.0038 | 0.2279 | 1,175.0878 | 0.160427 | -385.839905 | -385.832467 | -385.831523 | -385.871706 | 29.954 | C1CC11CC2OCC2=C1 | C1=C2COC2CC12CC2 | false | C1CC2CC3(CC3)CC12 | C1=C2COC2CC12CC2 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
133,279 | 5.08997 | 1.05048 | 0.87556 | 2.2996 | 70.76 | -0.2263 | -0.0832 | 0.143 | 1,223.3058 | 0.101047 | -474.146705 | -474.139006 | -474.138061 | -474.179213 | 28.137 | CN=C1NN=C(F)N=C1 | CN=c1cnc(F)n[nH]1 | false | CCC1CCC(C)CC1 | N=c1cncn[nH]1 | 128.11 | 27.8277 | -0.5257 | 3 | 1 |
5,889 | 3.81752 | 0.84754 | 0.83576 | 0.0303 | 89.15 | -0.296 | 0.0764 | 0.3724 | 1,595.5845 | 0.244064 | -315.494427 | -315.48342 | -315.482476 | -315.530094 | 40.802 | CCCCC(C)(C)C | CCCCC(C)(C)C | true | CCCCC(C)(C)C | 114.232 | 38.98 | 3.2227 | 0 | 0 | |
92,018 | 2.70254 | 1.60348 | 1.19993 | 1.9235 | 80.7 | -0.2524 | 0.0777 | 0.3301 | 1,099.3454 | 0.184631 | -387.076577 | -387.068795 | -387.067851 | -387.108478 | 31.801 | CC1CC2OC2C2CC12 | CC1CC2OC2C2CC12 | true | CC1CC2CC2C2CC12 | C1CC2OC2C2CC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
19,627 | 4.88123 | 2.02978 | 1.88138 | 2.5307 | 63.89 | -0.2439 | 0.0828 | 0.3267 | 737.4203 | 0.120055 | -362.562665 | -362.556862 | -362.555918 | -362.59232 | 23.527 | C1OC11C2C3C1CN23 | C1C2C3C(N13)C21CO1 | false | C1C2C3C1C1(CC1)C23 | C1C2C3C(N13)C21CO1 | 109.128 | 26.455 | -0.5484 | 2 | 0 |
4,981 | 3.42187 | 2.27012 | 1.36652 | 3.2207 | 67.82 | -0.2044 | 0.0001 | 0.2044 | 839.4815 | 0.109917 | -378.781043 | -378.774316 | -378.773372 | -378.811485 | 26.453 | NC1=CN=CC=C1O | Nc1cnccc1O | false | CC1CCCCC1C | c1ccncc1 | 110.116 | 30.3142 | 0.3694 | 3 | 2 |
5,232 | 7.37226 | 1.14474 | 1.00337 | 3.4119 | 67.27 | -0.1983 | 0.0462 | 0.2445 | 1,145.5952 | 0.131826 | -379.95146 | -379.943779 | -379.942835 | -379.984002 | 27.698 | CCOC1=CN=CN1 | CCOc1cnc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 112.132 | 29.7567 | 0.8084 | 2 | 1 |
73,480 | 2.44575 | 2.14343 | 1.54709 | 1.6297 | 80.47 | -0.2346 | 0.0838 | 0.3184 | 951.7464 | 0.185985 | -387.087743 | -387.080747 | -387.079802 | -387.118539 | 29.949 | CC12COC3CC1CC23 | CC12COC3CC1CC32 | false | CC12CCC3CC1CC32 | C1C2CC3C1OCC23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
14,439 | 4.15636 | 2.04311 | 1.76688 | 1.5921 | 70.78 | -0.2215 | 0.0988 | 0.3203 | 813.4183 | 0.155483 | -347.779219 | -347.772602 | -347.771658 | -347.809531 | 26.777 | CC12CC3COC1C23 | CC12CC3COC1C32 | false | CC12CC3CCC1C32 | C1OC2C3CC1C32 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
42,838 | 2.98937 | 1.77744 | 1.61832 | 3.027 | 77.88 | -0.2294 | 0.0015 | 0.231 | 915.6727 | 0.163033 | -385.858998 | -385.852624 | -385.85168 | -385.889399 | 27.592 | O=C1C2CC1C1CC2C1 | O=C1C2CC1C1CC2C1 | true | CC1C2CC1C1CC2C1 | O=C1C2CC1C1CC2C1 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
132,197 | 1.89518 | 1.82026 | 0.93062 | 4.7929 | 75.2 | -0.195 | 0.0034 | 0.1983 | 1,160.5287 | 0.114304 | -458.126858 | -458.119147 | -458.118203 | -458.158854 | 30.22 | NC1=CC(=N)C=C(F)N1 | N=c1cc(N)[nH]c(F)c1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]cc1 | 127.122 | 31.0178 | 0.21547 | 2 | 3 |
79,195 | 2.2946 | 1.91488 | 1.38855 | 1.2702 | 82.05 | -0.2345 | 0.0778 | 0.3124 | 1,026.5699 | 0.184247 | -387.044567 | -387.03671 | -387.035766 | -387.076258 | 32.47 | CC12C(O)C1C1CC2C1 | CC12C3CC(C3)C1C2O | false | CC1C2C3CC(C3)C12C | C1C2CC1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
131,164 | 3.38901 | 1.4536 | 1.01727 | 3.8459 | 67.98 | -0.1992 | -0.0031 | 0.1961 | 1,069.6717 | 0.103393 | -466.19612 | -466.188871 | -466.187927 | -466.228206 | 27.415 | OC1=C(NC=N)N=NN1 | N=CNc1nn[nH]c1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.107 | 30.4539 | -0.47073 | 4 | 4 |
125,003 | 2.32523 | 1.86411 | 1.04258 | 3.7274 | 84.49 | -0.1797 | -0.0178 | 0.1619 | 1,107.6834 | 0.138381 | -414.207183 | -414.198777 | -414.197833 | -414.239965 | 32.166 | CC1=C(N)C(=N)C=NN1 | Cc1[nH]ncc(=N)c1N | false | CC1CCCC(C)C1C | N=c1cc[nH]nc1 | 124.147 | 33.5918 | -0.22021 | 3 | 3 |
2,096 | 4.48415 | 2.28522 | 1.66068 | 0.2528 | 72.85 | -0.2348 | 0.0303 | 0.2651 | 808.9754 | 0.173791 | -273.81078 | -273.803865 | -273.802921 | -273.841271 | 27.117 | CC1CCCC=C1 | CC1C=CCCC1 | false | CC1CCCCC1 | C1=CCCCC1 | 96.173 | 32.155 | 2.3626 | 0 | 0 |
42,890 | 2.35084 | 1.804 | 1.58161 | 1.9969 | 67.83 | -0.2534 | -0.0267 | 0.2268 | 935.4187 | 0.137248 | -458.959285 | -458.952123 | -458.951179 | -458.990743 | 28.144 | O=C1C2CCOCC1O2 | O=C1C2CCOCC1O2 | true | CC1C2CCCCC1C2 | O=C1C2CCOCC1O2 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
57,984 | 3.62993 | 0.89519 | 0.78197 | 3.7944 | 75.2 | -0.2552 | 0.0093 | 0.2644 | 1,465.9156 | 0.144432 | -439.050445 | -439.040391 | -439.039446 | -439.086122 | 36.177 | CC(O)C(=N)OCC#C | C#CCOC(=N)C(C)O | false | CCCCC(C)C(C)C | 127.143 | 34.1925 | -0.00573 | 3 | 2 | |
19,756 | 3.54835 | 2.23268 | 2.15307 | 1.5629 | 72.96 | -0.2339 | 0.0918 | 0.3257 | 771.3355 | 0.169258 | -327.93096 | -327.924719 | -327.923775 | -327.960849 | 26.246 | CC1C2CC3C(C2)N13 | CC1C2CC3C(C2)N13 | true | CC1C2CC3C(C2)C13 | C1C2CC3C1N3C2 | 109.172 | 31.601 | 0.8513 | 1 | 0 |
124,127 | 6.98326 | 0.72525 | 0.66031 | 2.2326 | 88.27 | -0.1998 | -0.006 | 0.1938 | 1,664.5856 | 0.125355 | -396.934797 | -396.925679 | -396.924735 | -396.970217 | 32.398 | CC#CC1=CC(N)=NN1 | CC#Cc1cc(N)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 121.143 | 35.5521 | 0.3633 | 2 | 2 |
87,247 | 4.19531 | 0.67358 | 0.64537 | 2.9282 | 88.04 | -0.2462 | -0.0183 | 0.228 | 1,812.7026 | 0.20268 | -388.297698 | -388.286901 | -388.285957 | -388.334362 | 38.776 | CC1CC1(C)CCC=O | CC1CC1(C)CCC=O | true | CCCCC1(C)CC1C | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
110,051 | 1.9957 | 1.54657 | 0.99371 | 2.9147 | 80.26 | -0.2487 | 0.0476 | 0.2963 | 1,268.5462 | 0.207184 | -425.436309 | -425.426947 | -425.426002 | -425.470332 | 36.704 | CC1CCC(O)C1CO | CC1CCC(O)C1CO | true | CCC1C(C)CCC1C | C1CCCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
114,592 | 2.68684 | 1.20593 | 0.96706 | 4.9567 | 73.74 | -0.2604 | -0.0037 | 0.2567 | 1,223.8404 | 0.1361 | -417.962823 | -417.954277 | -417.953333 | -417.996404 | 31.344 | OCC1CN2CC12C#N | N#CC12CN1CC2CO | false | CCC1CC2CC12CC | C1CN2CC12 | 124.143 | 30.4928 | -0.81352 | 3 | 1 |
76,935 | 2.21895 | 1.22607 | 0.99382 | 2.6861 | 78.6 | -0.2414 | -0.0288 | 0.2126 | 1,251.752 | 0.131801 | -421.783571 | -421.773783 | -421.772839 | -421.818125 | 35.604 | CC1C(C=O)C1(O)C#C | C#CC1(O)C(C)C1C=O | false | CCC1C(C)C1(C)CC | C1CC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
91,073 | 2.68924 | 1.5436 | 1.48719 | 1.4596 | 80.34 | -0.2367 | 0.0695 | 0.3062 | 1,023.9025 | 0.18529 | -387.065671 | -387.058095 | -387.057151 | -387.097466 | 31.347 | OC1CC2C3CC3C2C1 | OC1CC2C(C1)C1CC21 | false | CC1CC2C(C1)C1CC21 | C1CC2C(C1)C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
69,853 | 2.22188 | 2.05329 | 1.47597 | 1.8407 | 80.94 | -0.2438 | 0.0817 | 0.3255 | 1,003.0142 | 0.182859 | -387.059844 | -387.051855 | -387.050911 | -387.091552 | 32.951 | CC12OC1C1CC2(C)C1 | CC12CC(C1)C1OC12C | false | CC12CC(C1)C1CC12C | C1C2CC1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
114,526 | 2.43469 | 1.51861 | 1.12201 | 0.5199 | 75.45 | -0.2125 | 0.0527 | 0.2652 | 1,153.0163 | 0.170234 | -440.208518 | -440.199512 | -440.198568 | -440.242769 | 33.21 | COC1CN2CC(O)C12 | COC1CN2CC(O)C12 | true | CCC1CC2CC(C)C12 | C1CN2CCC12 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
121,136 | 2.82588 | 0.85621 | 0.78599 | 1.2331 | 89.47 | -0.2503 | 0.0764 | 0.3267 | 1,643.2819 | 0.227084 | -389.495442 | -389.484696 | -389.483752 | -389.53119 | 40.496 | CCCC1CCC1(C)O | CCCC1CCC1(C)O | true | CCCC1CCC1(C)C | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
25,071 | 6.13469 | 0.91432 | 0.79961 | 4.5261 | 64.8 | -0.2461 | 0.0077 | 0.2538 | 1,312.5766 | 0.087902 | -456.575937 | -456.568165 | -456.567221 | -456.608929 | 28.132 | O=C1OC=C(CC#C)O1 | C#CCc1coc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1occo1 | 124.095 | 29.781 | 0.4085 | 3 | 0 |
75,988 | 2.1805 | 1.55773 | 1.02479 | 3.2506 | 79.9 | -0.2459 | 0.0234 | 0.2693 | 1,187.144 | 0.145476 | -401.941436 | -401.931683 | -401.930738 | -401.976285 | 34.627 | CC1C(C#C)N(C)C1=O | C#CC1C(C)C(=O)N1C | false | CCC1C(C)C(C)C1C | O=C1CCN1 | 123.155 | 34.555 | 0.0963 | 1 | 0 |
80,385 | 2.14961 | 1.66007 | 1.35894 | 1.9019 | 77.87 | -0.2286 | 0.0713 | 0.2999 | 1,090.7166 | 0.180024 | -424.193336 | -424.183864 | -424.18292 | -424.226512 | 36.997 | CC12C(O)C1OC2(C)C | CC1(C)OC2C(O)C21C | false | CC1C2CC(C)(C)C12C | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
30,468 | 6.39638 | 0.89362 | 0.78797 | 4.1528 | 80.99 | -0.1959 | -0.0326 | 0.1633 | 1,377.0226 | 0.113127 | -413.024426 | -413.015527 | -413.014582 | -413.058395 | 31.222 | CN=C1NC=C(N1)C#N | CN=c1[nH]cc(C#N)[nH]1 | false | CCC1CCC(CC)C1 | N=c1[nH]cc[nH]1 | 122.131 | 31.3454 | -0.25502 | 2 | 2 |
103,418 | 2.42744 | 1.3735 | 1.22912 | 1.7598 | 81.2 | -0.2247 | 0.0692 | 0.294 | 1,165.6262 | 0.193166 | -404.299916 | -404.290292 | -404.289348 | -404.333625 | 36.901 | CC1N2CC2C1(C)CO | CC1N2CC2C1(C)CO | true | CCC1(C)C(C)C2CC21 | C1CN2CC12 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
35,953 | 3.26852 | 1.17613 | 0.90872 | 4.2374 | 78.43 | -0.256 | -0.0072 | 0.2489 | 1,253.113 | 0.14938 | -401.961676 | -401.953532 | -401.952588 | -401.994804 | 30.651 | N#CC1COCCC=C1 | N#CC1C=CCCOC1 | false | CCC1CCCCCC1 | C1=CCCOCC1 | 123.155 | 33.679 | 1.10268 | 2 | 0 |
52,173 | 6.19888 | 0.64309 | 0.60505 | 3.7388 | 76.19 | -0.2488 | -0.0261 | 0.2227 | 1,768.6111 | 0.145471 | -439.086441 | -439.077023 | -439.076079 | -439.123308 | 32.544 | N=COCC1CC(=O)C1 | N=COCC1CC(=O)C1 | true | CCCCC1CC(C)C1 | O=C1CCC1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
35,761 | 3.3713 | 1.37995 | 1.19201 | 4.876 | 75.33 | -0.2186 | 0.0195 | 0.2382 | 1,058.771 | 0.15153 | -398.092456 | -398.08521 | -398.084266 | -398.124114 | 28.872 | N#CC1CNC2CN1C2 | N#CC1CNC2CN1C2 | true | CCC1CCC2CC1C2 | C1CN2CC(C2)N1 | 123.159 | 32.7647 | -0.83402 | 3 | 1 |
41,831 | 2.31258 | 2.21716 | 1.91856 | 1.2848 | 78.19 | -0.2113 | 0.0206 | 0.2319 | 868.7571 | 0.163808 | -385.892665 | -385.886319 | -385.885375 | -385.922872 | 27.483 | C1OC2C3CC1C=CC23 | C1=CC2C3CC1COC23 | false | C1CC2C3CCC1CC23 | C1=CC2C3CC1COC23 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
64,683 | 5.01788 | 0.86587 | 0.82075 | 1.8607 | 81.81 | -0.258 | 0.0152 | 0.2733 | 1,398.5026 | 0.131261 | -384.604269 | -384.594538 | -384.593593 | -384.638881 | 35.76 | CC1(CC#C)OC1C#C | C#CCC1(C)OC1C#C | false | CCCC1(C)CC1CC | C1CO1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
49,522 | 2.95207 | 1.83353 | 1.51207 | 5.0196 | 68.52 | -0.2391 | 0.0242 | 0.2633 | 893.5194 | 0.125711 | -437.841272 | -437.834681 | -437.833737 | -437.87225 | 26.322 | O=CN1C2CC1C1OC21 | O=CN1C2CC1C1OC12 | false | CCC1C2CC1C1CC21 | C1C2NC1C1OC21 | 125.127 | 28.757 | -0.6333 | 2 | 0 |
122,833 | 6.94533 | 0.50785 | 0.48209 | 3.266 | 84.79 | -0.2423 | -0.0075 | 0.2348 | 2,368.8125 | 0.201598 | -425.443492 | -425.431796 | -425.430852 | -425.482739 | 39.475 | CCCOCC(=O)CC | CCCOCC(=O)CC | true | CCCCCC(C)CC | 130.187 | 36.408 | 1.3921 | 2 | 0 | |
4,784 | 5.58553 | 1.24318 | 1.08986 | 1.6413 | 72.76 | -0.1649 | 0.0578 | 0.2228 | 1,103.8544 | 0.143839 | -360.058998 | -360.050512 | -360.049568 | -360.092199 | 31.169 | CNC1=CC(N)=CN1 | CNc1cc(N)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 111.148 | 34.7518 | 0.6386 | 2 | 3 |
73,323 | 3.19507 | 1.95205 | 1.45035 | 1.3324 | 71.08 | -0.2335 | 0.058 | 0.2915 | 902.5095 | 0.135657 | -421.704675 | -421.697938 | -421.696994 | -421.735296 | 28.097 | CC12OCC34OC(C13)C24 | CC12OCC34OC(C13)C24 | true | CC12CCC34CC(C13)C24 | C1OC2C3C4OC13C24 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
59,936 | 2.15591 | 1.11303 | 0.91111 | 0.5692 | 94.68 | -0.2546 | 0.0596 | 0.3141 | 1,475.5313 | 0.224927 | -352.337483 | -352.325843 | -352.324899 | -352.374006 | 43.747 | CC(C)CC(C)(C)C#C | C#CC(C)(C)CC(C)C | false | CCC(C)(C)CC(C)C | 124.227 | 42.069 | 2.6919 | 0 | 0 | |
107,308 | 3.11329 | 1.1292 | 0.93716 | 0.2753 | 91.94 | -0.214 | 0.0291 | 0.2431 | 1,374.9005 | 0.20571 | -351.17137 | -351.162092 | -351.161148 | -351.205073 | 36.143 | CCC12CC1C=C(C)C2 | CCC12CC(C)=CC1C2 | false | CCC12CC(C)CC1C2 | C1=CC2CC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
63,041 | 2.58287 | 2.01846 | 1.54001 | 1.2009 | 77.14 | -0.2268 | 0.0686 | 0.2954 | 945.26 | 0.172114 | -403.088084 | -403.080577 | -403.079633 | -403.119391 | 31.188 | CC1(C)C2NC3C2OC13 | CC1(C)C2NC3C2OC31 | false | CC1(C)C2CC3C2CC31 | C1C2NC3C1OC23 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
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