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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
57,730 | 3.46819 | 0.83009 | 0.82142 | 1.346 | 76.26 | -0.2446 | -0.034 | 0.2107 | 1,468.6706 | 0.166559 | -440.289881 | -440.279224 | -440.27828 | -440.326556 | 37.615 | CC(C)(NCC=O)C=O | CC(C)(C=O)NCC=O | false | CCCCC(C)(C)CC | 129.159 | 34.2097 | -0.2476 | 3 | 1 | |
88,174 | 2.38079 | 1.482 | 1.23241 | 2.1345 | 71.5 | -0.2424 | 0.0711 | 0.3136 | 1,104.2069 | 0.158248 | -460.140576 | -460.131789 | -460.130845 | -460.174452 | 33.108 | CC1OCOC11CC1O | CC1OCOC12CC2O | false | CC1CCCC12CC2C | C1OCC2(CC2)O1 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
44,996 | 3.77533 | 1.27368 | 1.07977 | 4.4736 | 68.76 | -0.2513 | 0.0167 | 0.2679 | 1,075.1992 | 0.100433 | -436.678372 | -436.670808 | -436.669864 | -436.710416 | 29.077 | O=C1NC2(CC2O1)C#C | C#CC12CC1OC(=O)N2 | false | CCC12CC(C)CC1C2 | O=C1NC2CC2O1 | 123.111 | 29.5857 | -0.1295 | 2 | 1 |
24,712 | 3.80193 | 1.60653 | 1.14558 | 1.0727 | 73.86 | -0.2491 | -0.0574 | 0.1917 | 996.3235 | 0.115935 | -416.854819 | -416.848137 | -416.847193 | -416.887641 | 24.83 | C1OCC2=NC=CN=C12 | c1cnc2c(n1)COC2 | false | C1CCC2CCCC2C1 | c1cnc2c(n1)COC2 | 122.127 | 30.525 | 0.5068 | 3 | 0 |
65,589 | 3.54115 | 1.21945 | 1.19693 | 1.2014 | 80.66 | -0.2614 | 0.0391 | 0.3005 | 1,121.6782 | 0.159073 | -385.853721 | -385.845399 | -385.844454 | -385.886007 | 33.56 | OC1(CC2CC2C1)C#C | C#CC1(O)CC2CC2C1 | false | CCC1(C)CC2CC2C1 | C1CC2CC2C1 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
79,266 | 2.52406 | 1.59546 | 1.27626 | 2.9189 | 79.63 | -0.2473 | -0.0284 | 0.219 | 1,059.1303 | 0.158869 | -385.851388 | -385.84333 | -385.842386 | -385.884133 | 31.158 | CC1C2C3CC1(C=O)C23 | CC1C2C3CC1(C=O)C32 | false | CCC12CC3C(C1C)C32 | C1C2CC3C1C23 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
37,971 | 2.59685 | 1.89451 | 1.38285 | 1.4302 | 77.01 | -0.2281 | 0.0747 | 0.3028 | 984.966 | 0.17491 | -403.09706 | -403.090157 | -403.089212 | -403.127978 | 28.897 | C1C2CCOCC3C2N13 | C1CC2CN3C(CO1)C23 | false | C1CCC2C3CC(C1)C23 | C1CC2CN3C(CO1)C23 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
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 |
76,897 | 2.22087 | 1.79699 | 1.38299 | 1.3171 | 76.59 | -0.248 | 0.0638 | 0.3118 | 1,048.815 | 0.183489 | -424.219719 | -424.211154 | -424.210209 | -424.252728 | 32.735 | CC1C(C)C2OCOC12 | CC1C(C)C2OCOC12 | true | CC1C(C)C2CCCC12 | C1OC2CCC2O1 | 128.171 | 32.941 | 1.0137 | 2 | 0 |
40,381 | 3.91283 | 1.34074 | 1.20134 | 1.0919 | 78.88 | -0.2046 | 0.0714 | 0.276 | 1,081.4395 | 0.159745 | -381.938414 | -381.930949 | -381.930004 | -381.970253 | 30.246 | C1CN1C12CC1N1CC21 | C1C2N1C1CC21N1CC1 | false | C1CC1C12CC1C1CC12 | C1C2N1C1CC21N1CC1 | 122.171 | 33.203 | -0.4891 | 2 | 0 |
1,763 | 4.87968 | 1.89158 | 1.73055 | 1.0721 | 64.37 | -0.2389 | 0.0363 | 0.2753 | 783.4888 | 0.122415 | -308.468407 | -308.460624 | -308.45968 | -308.499657 | 29.013 | CC1CC1(O)C#C | C#CC1(O)CC1C | false | CCC1(C)CC1C | C1CC1 | 96.129 | 27.5638 | 0.3905 | 1 | 1 |
9,142 | 5.42957 | 0.8028 | 0.74372 | 2.808 | 71.48 | -0.2543 | -0.0414 | 0.2129 | 1,520.7503 | 0.127402 | -383.719529 | -383.710162 | -383.709218 | -383.756085 | 31.628 | CCC#CC(O)C=O | CCC#CC(O)C=O | true | CCCCC(C)CC | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
126,568 | 6.50823 | 0.76028 | 0.68942 | 5.7156 | 70.77 | -0.254 | 0.0021 | 0.2561 | 1,599.4139 | 0.135793 | -455.181507 | -455.172727 | -455.171783 | -455.216223 | 31.272 | CCCC1=NOC(=O)N1 | CCCc1noc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cno1 | 128.131 | 31.1187 | 0.3154 | 3 | 1 |
18,014 | 4.2239 | 1.55758 | 1.41699 | 1.0645 | 67.47 | -0.2457 | 0.0623 | 0.308 | 954.1996 | 0.153884 | -384.899179 | -384.891683 | -384.890739 | -384.931193 | 28.002 | CCC1OC2COC12 | CCC1OC2COC12 | true | CCC1CC2CCC12 | C1OC2COC12 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
96,791 | 2.93518 | 1.38793 | 1.01294 | 1.3009 | 77.38 | -0.2477 | -0.0168 | 0.2309 | 1,165.3414 | 0.13716 | -418.050157 | -418.042042 | -418.041098 | -418.083432 | 30.211 | CN=C1NC(=O)C2CC12 | CN=C1NC(=O)C2CC12 | true | CCC1CC(C)C2CC12 | N=C1NC(=O)C2CC12 | 124.143 | 33.0987 | -0.2194 | 2 | 1 |
119,954 | 2.45565 | 1.00914 | 0.91514 | 1.5759 | 85.48 | -0.2284 | -0.0331 | 0.1953 | 1,447.4567 | 0.191766 | -404.333865 | -404.323466 | -404.322522 | -404.369561 | 37.403 | CCCN1C(C)C1C=O | CCCN1C(C)C1C=O | true | CCCC1C(C)C1CC | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
21,841 | 7.88009 | 1.17712 | 1.05814 | 1.0998 | 53.86 | -0.2766 | -0.0356 | 0.241 | 1,000.8041 | 0.07181 | -434.532949 | -434.526443 | -434.525499 | -434.564606 | 22.365 | O=COC1=CON=C1 | O=COc1cnoc1 | false | CCCC1CCCC1 | c1cnoc1 | 113.072 | 23.195 | 0.2098 | 4 | 0 |
114,754 | 2.33369 | 1.40814 | 1.07609 | 2.8582 | 76.66 | -0.2539 | 0.0688 | 0.3226 | 1,191.1139 | 0.183857 | -424.212479 | -424.20365 | -424.202705 | -424.24585 | 34.359 | OCC1CC2CC2C1O | OCC1CC2CC2C1O | true | CCC1CC2CC2C1C | C1CC2CC2C1 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
53,559 | 3.34351 | 0.74226 | 0.67959 | 0.1755 | 94.94 | -0.2377 | 0.065 | 0.3027 | 1,795.9267 | 0.203256 | -351.126449 | -351.115081 | -351.114137 | -351.164913 | 39.739 | CC#CCC1C(C)C1C | CC#CCC1C(C)C1C | true | CCCCC1C(C)C1C | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
115,630 | 2.14517 | 1.45835 | 1.03282 | 2.1239 | 79.78 | -0.2264 | 0.0717 | 0.2981 | 1,243.2745 | 0.181013 | -424.182013 | -424.172463 | -424.171519 | -424.216556 | 35.546 | COC1CCC11CC1O | COC1CCC12CC2O | false | CCC1CCC12CC2C | C1CC2(C1)CC2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
65,148 | 4.01343 | 0.97089 | 0.95542 | 3.8396 | 76.38 | -0.2468 | 0.0338 | 0.2807 | 1,296.0941 | 0.15945 | -419.205807 | -419.19702 | -419.196076 | -419.239704 | 33.162 | CC1(CN1)C1CC(=O)N1 | CC1(C2CC(=O)N2)CN1 | false | CC1CC(C2(C)CC2)C1 | O=C1CC(C2CN2)N1 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
105,027 | 2.89304 | 1.07137 | 0.93798 | 1.3294 | 71.59 | -0.2516 | -0.0305 | 0.2211 | 1,297.3537 | 0.156203 | -460.143597 | -460.133733 | -460.132789 | -460.179182 | 35.301 | CC(C=O)C1(CO)CO1 | CC(C=O)C1(CO)CO1 | true | CCC(C)C1(CC)CC1 | C1CO1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
76,044 | 2.72998 | 1.22147 | 1.06617 | 4.0898 | 66 | -0.2786 | -0.0668 | 0.2118 | 1,125.3919 | 0.098262 | -473.818034 | -473.809289 | -473.808345 | -473.851639 | 31.445 | OC1C(C#N)C1(O)C=O | N#CC1C(O)C1(O)C=O | false | CCC1C(C)C1(C)CC | C1CC1 | 127.099 | 26.1236 | -1.56932 | 4 | 2 |
36,480 | 3.10022 | 1.00144 | 0.81287 | 4.5271 | 74.8 | -0.267 | -0.014 | 0.253 | 1,353.4172 | 0.124623 | -396.923184 | -396.91462 | -396.913676 | -396.957334 | 30.235 | N#CCN1CCC1C#N | N#CCN1CCC1C#N | true | CCCC1CCC1CC | C1CNC1 | 121.143 | 31.204 | 0.10786 | 3 | 0 |
105,380 | 2.43647 | 1.22465 | 0.99927 | 3.0432 | 83.05 | -0.2407 | 0.0749 | 0.3157 | 1,301.6816 | 0.194273 | -404.298734 | -404.289483 | -404.288538 | -404.33297 | 35.307 | OCC1(CN2CC2)CC1 | OCC1(CN2CC2)CC1 | true | CCC1(CC2CC2)CC1 | C1CC1CN1CC1 | 127.187 | 35.1928 | 0.0745 | 2 | 1 |
76,463 | 2.6446 | 1.43731 | 1.15929 | 0.054 | 90.72 | -0.2512 | 0.0823 | 0.3335 | 1,193.5804 | 0.205892 | -351.091095 | -351.082198 | -351.081254 | -351.124245 | 35.006 | CC1C(C)C11C2CC1C2 | CC1C(C)C12C1CC2C1 | false | CC1C(C)C12C1CC2C1 | C1C2CC1C21CC1 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
117,358 | 2.72859 | 0.82465 | 0.668 | 2.4106 | 83.31 | -0.2409 | -0.0147 | 0.2261 | 1,741.5102 | 0.192607 | -404.344772 | -404.334333 | -404.333389 | -404.382282 | 36.765 | CCCC(=O)CC1CN1 | CCCC(=O)CC1CN1 | true | CCCC(C)CC1CC1 | C1CN1 | 127.187 | 36.3227 | 0.7175 | 2 | 1 |
46,559 | 4.13575 | 1.17259 | 1.0837 | 5.2948 | 68.15 | -0.2876 | 0.0426 | 0.3302 | 1,136.2186 | 0.137172 | -459.009477 | -459.001961 | -459.001017 | -459.042089 | 28.323 | O=C1OCC2(CCC2)O1 | O=C1OCC2(CCC2)O1 | true | CC1CCC2(CCC2)C1 | O=C1OCC2(CCC2)O1 | 128.127 | 29.015 | 1.0759 | 3 | 0 |
126,022 | 3.09345 | 1.57571 | 1.09969 | 2.5248 | 73.63 | -0.2027 | 0.0392 | 0.2419 | 1,076.8404 | 0.139112 | -418.018434 | -418.010889 | -418.009945 | -418.05081 | 28.672 | CC1COC2=C1C=NN2 | CC1COc2[nH]ncc21 | false | CC1CCC2CCCC12 | c1n[nH]c2c1CCO2 | 124.143 | 32.4977 | 0.9056 | 2 | 1 |
132,318 | 1.99383 | 1.75345 | 0.93297 | 3.5347 | 70.72 | -0.193 | -0.0163 | 0.1767 | 1,134.6772 | 0.101817 | -478.019598 | -478.012181 | -478.011237 | -478.051408 | 29.051 | OC1=CC(F)=CC(=N)N1 | N=c1cc(F)cc(O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1cccc[nH]1 | 128.106 | 28.2702 | 0.33887 | 2 | 3 |
2,402 | 5.99239 | 2.13664 | 1.98122 | 3.1388 | 61.45 | -0.2386 | 0.0126 | 0.2511 | 696.0142 | 0.125693 | -308.484017 | -308.477824 | -308.47688 | -308.513806 | 23.78 | CC1C2CC1C2=O | CC1C2CC1C2=O | true | CC1C2CC1C2C | O=C1C2CC1C2 | 96.129 | 25.768 | 0.8413 | 1 | 0 |
117,759 | 2.56897 | 1.03111 | 0.89117 | 5.1657 | 79.89 | -0.2584 | 0.0385 | 0.2969 | 1,436.0297 | 0.180465 | -420.405683 | -420.394679 | -420.393735 | -420.441828 | 38.868 | CCC(N)(COC)C#N | CCC(N)(C#N)COC | false | CCCC(C)(CC)CC | 128.175 | 34.6984 | 0.26388 | 3 | 1 | |
94,920 | 2.14473 | 1.8069 | 1.43891 | 1.1095 | 73.12 | -0.2361 | 0.0318 | 0.2679 | 982.0505 | 0.135816 | -421.77063 | -421.762609 | -421.761665 | -421.803043 | 31.214 | OC1COC2C(C#C)C12 | C#CC1C2OCC(O)C12 | false | CCC1C2CCC(C)C12 | C1CC2CC2O1 | 124.139 | 31.5598 | -0.3747 | 2 | 1 |
85,507 | 2.24953 | 1.67889 | 1.1738 | 5.2984 | 66.83 | -0.2601 | -0.0491 | 0.211 | 1,066.2986 | 0.123245 | -475.0482 | -475.039861 | -475.038917 | -475.081825 | 30.013 | CC1OC(=N)OC1C=O | CC1OC(=N)OC1C=O | true | CCC1CC(C)CC1C | N=C1OCCO1 | 129.115 | 29.2107 | -0.07603 | 4 | 1 |
32,534 | 2.58641 | 1.33841 | 0.892 | 2.6864 | 76.3 | -0.1835 | 0.0572 | 0.2407 | 1,297.2867 | 0.146927 | -439.085613 | -439.076183 | -439.075239 | -439.120044 | 33.809 | COC1=CNC=C1OC | COc1c[nH]cc1OC | false | CCC1CCCC1CC | c1cc[nH]c1 | 127.143 | 33.8967 | 1.0319 | 2 | 1 |
39,618 | 4.63573 | 0.96856 | 0.81751 | 2.0446 | 84.77 | -0.2225 | 0.0132 | 0.2357 | 1,382.7866 | 0.159571 | -385.875568 | -385.867424 | -385.86648 | -385.909103 | 30.408 | C1OCC1=C1CC=CC1 | C1=CCC(=C2COC2)C1 | false | C1CCC(C2CCC2)C1 | C1=CCC(=C2COC2)C1 | 122.167 | 36.219 | 1.6632 | 1 | 0 |
112,194 | 2.51928 | 1.28831 | 0.94622 | 4.364 | 73.56 | -0.247 | 0.0108 | 0.2578 | 1,263.5372 | 0.146349 | -439.083191 | -439.074162 | -439.073218 | -439.117349 | 32.77 | CCC1NC(=O)C11CO1 | CCC1NC(=O)C12CO2 | false | CCC1CC(C)C12CC2 | O=C1NCC12CO2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
129,785 | 3.57297 | 1.68232 | 1.14611 | 3.1732 | 66.43 | -0.2066 | -0.0075 | 0.1991 | 962.1293 | 0.093174 | -448.936557 | -448.92979 | -448.928846 | -448.967599 | 25.874 | NC1=C2N=COC2=NN1 | Nc1[nH]nc2ocnc12 | false | CC1CCC2CCCC12 | c1nc2c[nH]nc2o1 | 124.103 | 30.5671 | 0.1331 | 4 | 2 |
85,423 | 2.3923 | 1.41165 | 1.11355 | 3.3868 | 75.17 | -0.2361 | 0.0342 | 0.2703 | 1,167.5911 | 0.170274 | -440.341749 | -440.332466 | -440.331522 | -440.375183 | 35.967 | CC1NC(=O)CC1(C)O | CC1NC(=O)CC1(C)O | true | CC1CC(C)C(C)(C)C1 | O=C1CCCN1 | 129.159 | 32.8455 | -0.3542 | 2 | 2 |
25,087 | 3.22369 | 1.62847 | 1.1135 | 5.5635 | 70.28 | -0.2064 | 0.0249 | 0.2313 | 1,037.9908 | 0.127492 | -437.950977 | -437.94397 | -437.943026 | -437.982618 | 26.88 | O=C1OC=C2CCCN12 | O=c1occ2n1CCC2 | false | CC1CCC2CCCC12 | O=c1occ2n1CCC2 | 125.127 | 31.289 | 0.3875 | 3 | 0 |
75,426 | 3.20186 | 1.27278 | 0.97433 | 4.3492 | 74.98 | -0.2498 | 0.0081 | 0.258 | 1,211.3809 | 0.148566 | -439.128417 | -439.119789 | -439.118845 | -439.162672 | 31.704 | CC1=CCNC(=O)OC1 | CC1=CCNC(=O)OC1 | true | CC1CCCC(C)CC1 | O=C1NCC=CCO1 | 127.143 | 33.1077 | 0.6725 | 2 | 1 |
126,293 | 3.30807 | 1.141 | 0.9076 | 3.6898 | 78.81 | -0.236 | -0.0577 | 0.1783 | 1,281.7321 | 0.137869 | -418.057986 | -418.049883 | -418.048939 | -418.091209 | 30.139 | CCC1=CC(=O)NN=C1 | CCc1cn[nH]c(=O)c1 | false | CCC1CCCC(C)C1 | O=c1cccn[nH]1 | 124.143 | 34.2357 | 0.3323 | 2 | 1 |
82,378 | 2.37547 | 1.98403 | 1.33503 | 3.1573 | 74.13 | -0.2448 | 0.0826 | 0.3274 | 1,003.0854 | 0.160384 | -423.00523 | -422.997599 | -422.996655 | -423.037091 | 30.178 | CC1C2OC2CC2OC12 | CC1C2OC2CC2OC21 | false | CC1C2CC2CC2CC21 | C1C2OC2CC2OC12 | 126.155 | 31.103 | 0.561 | 2 | 0 |
98,334 | 3.75765 | 0.88172 | 0.77585 | 3.6791 | 80.3 | -0.2344 | 0.0413 | 0.2757 | 1,503.3802 | 0.15681 | -419.20095 | -419.190048 | -419.189104 | -419.237939 | 37.417 | CNC(=O)N(C)CC#C | C#CCN(C)C(=O)NC | false | CCCC(C)C(C)CC | 126.159 | 35.9187 | -0.1092 | 1 | 1 | |
52,475 | 4.4448 | 0.55336 | 0.50424 | 2.2573 | 95.95 | -0.2389 | -0.0238 | 0.2151 | 2,122.1388 | 0.108613 | -383.398884 | -383.388466 | -383.387522 | -383.437816 | 35.312 | CC#CC#CC(O)C#C | C#CC(O)C#CC#CC | false | CCCCCC(C)CC | 118.135 | 36.0658 | 0.0072 | 1 | 1 | |
116,791 | 3.65456 | 0.73438 | 0.64437 | 2.8837 | 86.48 | -0.2393 | 0.0271 | 0.2664 | 1,789.9028 | 0.193117 | -404.326682 | -404.316498 | -404.315554 | -404.36328 | 35.719 | COC=NCC1CCC1 | COC=NCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
75,703 | 2.22001 | 2.11825 | 1.18525 | 2.365 | 66.8 | -0.2631 | -0.036 | 0.2271 | 993.5132 | 0.113779 | -453.989505 | -453.981653 | -453.980709 | -454.022792 | 28.304 | CN1C(=O)C2NC2C1=O | CN1C(=O)C2NC2C1=O | true | CC1C(C)C2CC2C1C | O=C1NC(=O)C2NC12 | 126.115 | 28.4887 | -1.6746 | 3 | 1 |
75,808 | 3.13587 | 1.28905 | 1.0715 | 2.2334 | 64.67 | -0.2542 | -0.0069 | 0.2473 | 1,113.6894 | 0.12431 | -475.011296 | -475.003071 | -475.002127 | -475.044629 | 29.809 | NC1C(=O)OC11COC1 | NC1C(=O)OC12COC2 | false | CC1CC2(CCC2)C1C | O=C1CC2(COC2)O1 | 129.115 | 27.6174 | -1.3605 | 4 | 1 |
1,221 | 7.3163 | 1.32736 | 1.13923 | 2.8014 | 55.73 | -0.2515 | -0.0323 | 0.2192 | 979.7722 | 0.111338 | -361.762744 | -361.754629 | -361.753685 | -361.797253 | 26.522 | CC(=O)CNC=O | CC(=O)CNC=O | true | CCCCC(C)C | 101.105 | 24.7477 | -0.6786 | 2 | 1 | |
55,867 | 3.13939 | 1.02665 | 0.94371 | 4.2767 | 72.76 | -0.2356 | 0.0546 | 0.2901 | 1,315.2832 | 0.15783 | -456.36706 | -456.357146 | -456.356202 | -456.401893 | 37.077 | CC1(O)CC1NC(N)=O | CC1(O)CC1NC(N)=O | true | CC(C)CC1CC1(C)C | C1CC1 | 130.147 | 31.7479 | -0.822 | 2 | 3 |
86,186 | 2.1388 | 1.40756 | 1.14035 | 1.4149 | 87.76 | -0.2564 | 0.0738 | 0.3301 | 1,257.2608 | 0.228324 | -389.51624 | -389.506067 | -389.505123 | -389.550363 | 40.073 | CC1CC(O)CC1(C)C | CC1CC(O)CC1(C)C | true | CC1CC(C)C(C)(C)C1 | C1CCCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
1,654 | 5.24329 | 1.86723 | 1.39002 | 2.3341 | 52.59 | -0.2492 | -0.0519 | 0.1973 | 813.3809 | 0.100397 | -377.78436 | -377.776505 | -377.77556 | -377.8165 | 27.371 | NC(=N)C(=O)CO | N=C(N)C(=O)CO | false | CCC(C)C(C)C | 102.093 | 24.0069 | -1.51623 | 3 | 3 | |
94,173 | 2.43772 | 1.45774 | 1.17725 | 5.4829 | 74.39 | -0.2535 | 0.023 | 0.2764 | 1,134.829 | 0.171093 | -440.308636 | -440.299626 | -440.298682 | -440.341908 | 34.436 | CC1[NH2+]CC1(C)C([O-])=O | CC1[NH2+]CC1(C)C(=O)[O-] | false | CC(C)C1(C)CCC1C | C1C[NH2+]C1 | 129.159 | 29.3684 | -2.2919 | 2 | 1 |
105,308 | 2.35352 | 1.50935 | 1.15423 | 1.7486 | 84.63 | -0.2349 | 0.0399 | 0.2748 | 1,156.953 | 0.169487 | -365.930783 | -365.921775 | -365.92083 | -365.964055 | 34.972 | CCC1(CC2CN12)C#C | C#CC1(CC)CC2CN21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
61,266 | 4.64942 | 0.79088 | 0.75392 | 1.6352 | 85.08 | -0.255 | 0.0495 | 0.3045 | 1,568.3115 | 0.180782 | -387.043538 | -387.033656 | -387.032711 | -387.078699 | 36.694 | OC(CC#C)C1CCC1 | C#CCC(O)C1CCC1 | false | CCCC(C)C1CCC1 | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
127,862 | 2.57422 | 1.57609 | 0.98437 | 3.2354 | 86.79 | -0.1782 | -0.0218 | 0.1564 | 1,164.7249 | 0.138209 | -414.193414 | -414.185093 | -414.184148 | -414.22601 | 31.905 | CN=C1C=NNC=C1N | CN=c1cn[nH]cc1N | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 124.147 | 34.4871 | -0.4776 | 3 | 2 |
29,636 | 2.48618 | 1.97923 | 1.11022 | 6.5683 | 70.12 | -0.2457 | -0.0352 | 0.2105 | 1,016.7071 | 0.115067 | -450.207273 | -450.199392 | -450.198448 | -450.239624 | 29.314 | CN1C(=O)N=CN=C1N | Cn1c(N)ncnc1=O | false | CC1CCCC(C)C1C | O=c1ncnc[nH]1 | 126.119 | 31.6854 | -1.2425 | 5 | 1 |
63,853 | 2.27175 | 1.58367 | 1.27086 | 3.3833 | 81.06 | -0.2512 | 0.0102 | 0.2614 | 1,087.1592 | 0.158853 | -382.051751 | -382.04296 | -382.042016 | -382.084672 | 33.853 | CC1(C)CC2NC12C#N | CC1(C)CC2NC21C#N | false | CCC12CC1CC2(C)C | C1CC2NC12 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
118,712 | 3.21537 | 1.19656 | 0.97525 | 2.0053 | 72.43 | -0.2526 | 0.0684 | 0.321 | 1,242.9434 | 0.15764 | -460.070997 | -460.062293 | -460.061349 | -460.105397 | 32.635 | COCC1(O)C2CC1O2 | COCC1(O)C2CC1O2 | true | CCCC1(C)C2CC1C2 | C1C2CC1O2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
84,909 | 2.7156 | 1.32181 | 1.04008 | 2.1368 | 73.73 | -0.2493 | -0.0371 | 0.2122 | 1,161.5922 | 0.14788 | -439.104508 | -439.095944 | -439.094999 | -439.138264 | 31.189 | CC1N=COCC1C=O | CC1N=COCC1C=O | true | CCC1CCCCC1C | C1=NCCCO1 | 127.143 | 33.46 | 0.2485 | 3 | 0 |
116,228 | 2.39474 | 1.40871 | 1.04522 | 2.604 | 70.76 | -0.2545 | 0.0688 | 0.3233 | 1,176.8335 | 0.158994 | -460.13203 | -460.123312 | -460.122367 | -460.165865 | 32.263 | OCC1COCC11CO1 | OCC1COCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CO1)CO2 | 130.143 | 30.0778 | -0.6059 | 3 | 1 |
93,948 | 3.83575 | 0.8969 | 0.77472 | 1.8251 | 85.98 | -0.2598 | 0.0812 | 0.341 | 1,538.9422 | 0.206627 | -388.29008 | -388.280891 | -388.279947 | -388.325249 | 34.719 | CC1CCC(C1)C1CO1 | CC1CCC(C2CO2)C1 | false | CC1CCC(C2CC2)C1 | C1CCC(C2CO2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
14,840 | 2.94508 | 1.6192 | 1.15897 | 4.3246 | 68.12 | -0.2778 | 0.0002 | 0.278 | 1,045.16 | 0.141871 | -363.856493 | -363.848164 | -363.84722 | -363.890151 | 29.209 | CCC1COC1C#N | CCC1COC1C#N | true | CCC1CCC1CC | C1COC1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
78,726 | 4.45856 | 1.16055 | 1.04703 | 1.2934 | 79.99 | -0.2383 | 0.035 | 0.2733 | 1,143.618 | 0.135376 | -384.600411 | -384.592692 | -384.591748 | -384.632242 | 31.06 | OC1C2C3C1CC23C#C | C#CC12CC3C(O)C1C32 | false | CCC12CC3C(C)C1C32 | C1C2CC3C1C23 | 120.151 | 32.3598 | 0.2464 | 1 | 1 |
4,488 | 3.59106 | 1.67286 | 1.15765 | 0.6448 | 72.9 | -0.1696 | 0.06 | 0.2296 | 1,034.0912 | 0.141152 | -363.908814 | -363.899815 | -363.898871 | -363.942672 | 31.927 | CC1=CC(C)=C(O)N1 | Cc1cc(C)c(O)[nH]1 | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 111.144 | 31.9315 | 1.33714 | 1 | 2 |
59,224 | 2.66506 | 1.42373 | 1.22189 | 3.0174 | 71.13 | -0.2477 | -0.0151 | 0.2326 | 1,091.1826 | 0.146787 | -439.063191 | -439.054574 | -439.05363 | -439.096668 | 32.391 | CC(O)C1C2CN2C1=O | CC(O)C1C(=O)N2CC12 | false | CC(C)C1C(C)C2CC21 | O=C1CC2CN12 | 127.143 | 30.6718 | -0.7922 | 2 | 1 |
111,379 | 2.33606 | 1.44129 | 1.07081 | 2.0626 | 76.6 | -0.2449 | 0.0333 | 0.2782 | 1,154.9276 | 0.146972 | -401.854721 | -401.846058 | -401.845113 | -401.88818 | 32.862 | OCC1C(C#C)C2CN12 | C#CC1C(CO)N2CC12 | false | CCC1C(CC)C2CC12 | C1CN2CC12 | 123.155 | 33.6908 | -0.7055 | 2 | 1 |
101,672 | 2.8684 | 0.68048 | 0.6408 | 1.3718 | 93.01 | -0.2617 | 0.079 | 0.3407 | 1,951.2006 | 0.249633 | -390.701269 | -390.689087 | -390.688143 | -390.739308 | 44.011 | CCC(C)CC(C)CO | CCC(C)CC(C)CO | true | CCC(C)CC(C)CC | 130.231 | 40.3218 | 2.051 | 1 | 1 | |
65,255 | 3.07482 | 1.4128 | 1.18822 | 1.4659 | 76.3 | -0.2332 | 0.0146 | 0.2478 | 1,104.027 | 0.158457 | -423.007728 | -422.999271 | -422.998327 | -423.041068 | 31.89 | CC1(CO1)C1OCC=C1 | CC1(C2C=CCO2)CO1 | false | CC1(C2CCCC2)CC1 | C1=CC(C2CO2)OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
75,928 | 2.54938 | 1.62073 | 1.15222 | 1.3501 | 71.75 | -0.2435 | -0.0327 | 0.2108 | 1,070.5042 | 0.148063 | -439.087266 | -439.079093 | -439.078148 | -439.120058 | 31.468 | OC1C(=O)CCC11CN1 | O=C1CCC2(CN2)C1O | false | CC1CCC2(CC2)C1C | O=C1CCC2(CN2)C1 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
30,729 | 3.00884 | 1.18035 | 0.9095 | 2.8311 | 80.22 | -0.1753 | 0.0465 | 0.2218 | 1,315.5426 | 0.159861 | -419.238792 | -419.229081 | -419.228136 | -419.273668 | 35.732 | CCC1=C(O)C(N)=CN1 | CCc1[nH]cc(N)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 36.2479 | 0.8649 | 2 | 3 |
26,355 | 2.51876 | 1.41081 | 0.96392 | 1.2447 | 69.93 | -0.2137 | 0.021 | 0.2347 | 1,190.2513 | 0.134942 | -458.977819 | -458.968893 | -458.967949 | -459.011479 | 33.222 | CC(O)C1=COC=C1O | CC(O)c1cocc1O | false | CC(C)C1CCCC1C | c1ccoc1 | 128.127 | 31.0066 | 1.0385 | 3 | 2 |
68,417 | 2.54201 | 1.89142 | 1.45717 | 2.3442 | 75.07 | -0.2217 | 0.0681 | 0.2898 | 965.5805 | 0.159467 | -422.986672 | -422.979088 | -422.978144 | -423.018133 | 31.463 | OC12CC(C1)OC21CC1 | OC12CC(C1)OC21CC1 | true | CC12CC(C1)CC21CC1 | C1C2CC1C1(CC1)O2 | 126.155 | 31.0218 | 0.4427 | 2 | 1 |
1,428 | 5.32943 | 1.59416 | 1.25372 | 4.3756 | 58.19 | -0.2587 | -0.0171 | 0.2416 | 919.9046 | 0.110524 | -361.742598 | -361.734326 | -361.733382 | -361.775876 | 27.02 | CN=C(C)OC=O | CN=C(C)OC=O | true | CCCC(C)CC | 101.105 | 26.182 | 0.2076 | 3 | 0 | |
24,424 | 3.35519 | 1.55003 | 1.1072 | 1.9439 | 76.93 | -0.2241 | 0.0109 | 0.2351 | 1,076.8019 | 0.151944 | -402.00968 | -402.002787 | -402.001843 | -402.040955 | 27.533 | C1CCC2=C(C1)OC=N2 | c1nc2c(o1)CCCC2 | false | C1CCC2CCCC2C1 | c1nc2c(o1)CCCC2 | 123.155 | 33.145 | 1.5534 | 2 | 0 |
82,073 | 2.55861 | 1.5718 | 1.13314 | 3.6215 | 76.35 | -0.225 | 0.053 | 0.278 | 1,111.3979 | 0.159824 | -419.210188 | -419.201491 | -419.200547 | -419.243537 | 33.311 | CC1C2CC2N1C(N)=O | CC1C2CC2N1C(N)=O | true | CC(C)C1C(C)C2CC21 | C1NC2CC12 | 126.159 | 32.7794 | 0.1577 | 1 | 1 |
25,741 | 2.88998 | 1.61489 | 1.03599 | 4.6892 | 63.34 | -0.2341 | -0.0396 | 0.1945 | 1,040.7934 | 0.090382 | -489.957017 | -489.949219 | -489.948275 | -489.989833 | 27.899 | NC(=O)C1=C(O)N=CO1 | NC(=O)c1ocnc1O | false | CC(C)C1CCCC1C | c1cocn1 | 128.087 | 26.6857 | -0.5209 | 4 | 2 |
89,239 | 2.93356 | 1.67545 | 1.29426 | 1.3707 | 74.65 | -0.234 | 0.074 | 0.308 | 1,029.5468 | 0.158578 | -422.972148 | -422.964398 | -422.963454 | -423.00392 | 31.131 | CC1OC2(C)C3OC2C13 | CC1OC2(C)C3OC2C13 | true | CC1CC2(C)C3CC2C13 | C1OC2C3OC2C13 | 126.155 | 31.103 | 0.561 | 2 | 0 |
127,268 | 3.98853 | 1.09236 | 0.86219 | 2.2995 | 76.14 | -0.2109 | 0.0055 | 0.2164 | 1,292.5097 | 0.126292 | -430.253238 | -430.244879 | -430.243935 | -430.286812 | 29.931 | CN1C=C(NC=N)N=N1 | Cn1cc(NC=N)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 125.135 | 33.4094 | -0.16593 | 4 | 2 |
84,519 | 2.79534 | 1.5927 | 1.15428 | 0.4519 | 92.67 | -0.2044 | -0.0112 | 0.1933 | 1,124.1088 | 0.185332 | -349.984597 | -349.976835 | -349.97589 | -350.016566 | 31.513 | CC1C=CC2=CCCC12 | CC1C=CC2=CCCC21 | false | CC1CCC2CCCC12 | C1=CC2=CCCC2C1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
45,337 | 2.60331 | 1.82532 | 1.2327 | 4.1875 | 67.7 | -0.271 | -0.0046 | 0.2664 | 979.5225 | 0.114627 | -453.956241 | -453.949224 | -453.94828 | -453.988113 | 26.66 | N=C1OC2COC(=N)C12 | N=C1OCC2OC(=N)C12 | false | CC1CCC2CC(C)C12 | N=C1OCC2OC(=N)C12 | 126.115 | 29.7684 | -0.01386 | 4 | 2 |
108,547 | 2.78622 | 1.65599 | 1.2436 | 0.2298 | 66.68 | -0.2415 | 0.0585 | 0.3 | 1,002.3509 | 0.136178 | -458.880903 | -458.87352 | -458.872576 | -458.912826 | 28.88 | OCC12COC3C1OC23 | OCC12COC3C1OC32 | false | CCC12CCC3C1CC32 | C1OC2C3OC2C13 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
16,093 | 4.40405 | 1.70111 | 1.4725 | 0.9732 | 76.8 | -0.2253 | 0.0134 | 0.2387 | 884.3174 | 0.130823 | -309.433989 | -309.42706 | -309.426115 | -309.464696 | 27.775 | C#CC12CC1CC=C2 | C#CC12C=CCC1C2 | false | CCC12CCCC1C2 | C1=CC2CC2C1 | 104.152 | 33.13 | 1.5858 | 0 | 0 |
130,412 | 3.17353 | 1.41071 | 1.00889 | 6.7384 | 73.87 | -0.2211 | -0.0314 | 0.1897 | 1,123.4683 | 0.127451 | -434.086631 | -434.079207 | -434.078263 | -434.118567 | 28.531 | [NH3+]CC1=C[N-]N=CC1=O | [NH3+]Cc1c[n-]ncc1=O | false | CCC1CCCCC1C | O=c1cc[n-]nc1 | 125.131 | 30.4191 | -1.8591 | 2 | 1 |
131,163 | 3.1504 | 1.26497 | 0.90535 | 4.6683 | 72.02 | -0.1964 | 0.021 | 0.2174 | 1,202.2575 | 0.114416 | -450.13311 | -450.124698 | -450.123754 | -450.166532 | 30.57 | OC1=C(NC=N)C=NN1 | N=CNc1cn[nH]c1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.119 | 32.6589 | 0.13427 | 3 | 4 |
23,122 | 2.46334 | 1.22145 | 0.85926 | 0.5225 | 84.16 | -0.2344 | 0.0111 | 0.2455 | 1,370.4868 | 0.170252 | -403.128525 | -403.119309 | -403.118365 | -403.162792 | 34.543 | CCC1C=CCC1=NO | CCC1C=CCC1=NO | true | CCC1CCCC1CC | N=C1CC=CC1 | 125.171 | 36.7595 | 1.8027 | 2 | 1 |
65,623 | 3.3785 | 1.33318 | 1.22913 | 1.0528 | 74.29 | -0.2523 | 0.0222 | 0.2744 | 1,065.3738 | 0.133818 | -421.746432 | -421.738143 | -421.737198 | -421.779096 | 31.642 | CC1(OC2COC12)C#C | C#CC1(C)OC2COC21 | false | CCC1(C)CC2CCC21 | C1OC2COC12 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
41,177 | 3.25142 | 1.92403 | 1.61515 | 2.3657 | 71.04 | -0.2463 | -0.0003 | 0.246 | 863.6302 | 0.138398 | -421.78305 | -421.776888 | -421.775944 | -421.813178 | 26.346 | C1OC2CC3OC12C=C3 | C1=CC23COC2CC1O3 | false | C1CC23CCC2CC1C3 | C1=CC23COC2CC1O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
98,798 | 2.97422 | 1.13142 | 0.90288 | 1.9212 | 73.84 | -0.2564 | -0.0255 | 0.2309 | 1,312.5596 | 0.146268 | -439.106796 | -439.097584 | -439.09664 | -439.141896 | 32.61 | CCC(=O)C1COC1=N | CCC(=O)C1COC1=N | true | CCC(C)C1CCC1C | N=C1CCO1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
123,780 | 4.471 | 1.21054 | 1.02927 | 1.7766 | 79.27 | -0.2316 | -0.0674 | 0.1643 | 1,145.9895 | 0.126407 | -396.929923 | -396.922743 | -396.921799 | -396.962095 | 27.114 | C1CC1C1=NC=CN=N1 | c1cnc(C2CC2)nn1 | false | C1CCC(C2CC2)CC1 | c1cnc(C2CC2)nn1 | 121.143 | 31.802 | 0.749 | 3 | 0 |
66,764 | 2.54933 | 2.24673 | 1.83512 | 1.6677 | 77.4 | -0.2375 | 0.0062 | 0.2437 | 855.4312 | 0.149862 | -364.763362 | -364.756841 | -364.755896 | -364.793732 | 27.676 | CC12C3C=CC1C1C3N21 | CC12C3C=CC1C1C3N12 | false | CC12C3CCC1C1C3C12 | C1=CC2C3C1C1C2N31 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
76,395 | 2.78149 | 1.24619 | 1.15911 | 11.9633 | 65.99 | -0.1915 | 0.0085 | 0.2 | 1,120.0098 | 0.136001 | -492.248184 | -492.239639 | -492.238694 | -492.281401 | 32.113 | NC1C([NH3+])C1(O)C([O-])=O | NC1C([NH3+])C1(O)C(=O)[O-] | false | CC(C)C1(C)C(C)C1C | C1CC1 | 132.119 | 24.6083 | -4.5812 | 4 | 3 |
105,352 | 2.58074 | 1.50274 | 1.14953 | 1.3392 | 75.68 | -0.2254 | -0.0312 | 0.1941 | 1,110.3768 | 0.158744 | -419.149616 | -419.140811 | -419.139867 | -419.183145 | 32.731 | CNC1(CN2CC12)C=O | CNC1(C=O)CN2CC21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
99,976 | 2.70489 | 1.11089 | 0.96734 | 3.8897 | 74.89 | -0.2788 | 0.0112 | 0.29 | 1,282.0559 | 0.167661 | -440.291923 | -440.281078 | -440.280134 | -440.327284 | 39.284 | CC(C)(CO)C(O)C#N | CC(C)(CO)C(O)C#N | true | CCC(C)C(C)(C)CC | 129.159 | 32.4866 | -0.11062 | 3 | 2 | |
120,148 | 2.93283 | 1.06075 | 0.94213 | 2.757 | 75.9 | -0.2356 | 0.0556 | 0.2912 | 1,337.9319 | 0.170061 | -440.210903 | -440.201596 | -440.200651 | -440.245743 | 33.893 | COCC1C2C(O)CN12 | COCC1C2C(O)CN12 | true | CCCC1C2CC(C)C12 | C1CN2CC12 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
87,861 | 3.21776 | 1.28436 | 1.16752 | 2.1593 | 78.21 | -0.2397 | 0.0727 | 0.3124 | 1,145.6052 | 0.171879 | -403.123864 | -403.115779 | -403.114835 | -403.156476 | 31.917 | CC1OC11CC2NC2C1 | CC1OC12CC1NC1C2 | false | CC1CC12CC1CC1C2 | C1OC12CC1NC1C2 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
120,636 | 4.30981 | 0.68574 | 0.64917 | 1.6017 | 90.58 | -0.2532 | 0.089 | 0.3422 | 1,900.7624 | 0.225922 | -389.494706 | -389.483239 | -389.482295 | -389.532208 | 41.108 | CCCC1OC1(C)CC | CCCC1OC1(C)CC | true | CCCC1CC1(C)CC | C1CO1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
12,327 | 2.94304 | 2.20381 | 1.36027 | 3.5092 | 70.68 | -0.2387 | 0.0135 | 0.2521 | 911.2822 | 0.143965 | -363.913951 | -363.906341 | -363.905397 | -363.946273 | 28.322 | CC1C=CCNC1=O | CC1C=CCNC1=O | true | CC1CCCCC1C | O=C1CC=CCN1 | 111.144 | 31.3137 | 0.3085 | 1 | 1 |
64,986 | 3.67525 | 1.01688 | 0.85049 | 1.7788 | 72.94 | -0.2611 | -0.0287 | 0.2324 | 1,345.1506 | 0.134554 | -455.148632 | -455.139433 | -455.138489 | -455.183527 | 32.645 | CC1(CN1)C(=O)OC=N | CC1(C(=O)OC=N)CN1 | false | CCCC(C)C1(C)CC1 | C1CN1 | 128.131 | 31.2834 | -0.50143 | 4 | 2 |
671 | 6.50302 | 4.64374 | 3.2459 | 1.4999 | 53.83 | -0.2299 | 0.0171 | 0.247 | 448.9341 | 0.11066 | -249.332005 | -249.32733 | -249.326385 | -249.359675 | 18.523 | C1C=CC2NC12 | C1=CC2NC2C1 | false | C1CC2CC2C1 | C1=CC2NC2C1 | 81.118 | 24.4687 | 0.2867 | 1 | 1 |
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