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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7,857 | 4.58137 | 1.13258 | 1.05307 | 4.1365 | 69.03 | -0.2326 | 0.0377 | 0.2703 | 1,160.7571 | 0.154232 | -381.137593 | -381.12893 | -381.127986 | -381.171354 | 31.663 | CC1NC1CC(N)=O | CC1NC1CC(N)=O | true | CC(C)CC1CC1C | C1CN1 | 114.148 | 30.1971 | -0.7779 | 2 | 2 |
51,135 | 3.99768 | 1.05971 | 0.93452 | 3.0259 | 76.98 | -0.2316 | -0.0209 | 0.2107 | 1,250.3786 | 0.147787 | -401.941853 | -401.933738 | -401.932794 | -401.975438 | 30.477 | O=CCC12CC=CC1N2 | O=CCC12CC=CC1N2 | true | CCCC12CCCC1C2 | C1=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
96,868 | 2.83078 | 1.26267 | 0.98408 | 3.4672 | 81.91 | -0.2172 | -0.0561 | 0.1611 | 1,260.0425 | 0.158861 | -419.241415 | -419.232066 | -419.231122 | -419.276178 | 34.012 | CN=C1NC(C)CC1=O | CN=C1NC(C)CC1=O | true | CCC1CC(C)CC1C | N=C1NCCC1=O | 126.159 | 35.5807 | -0.0344 | 2 | 1 |
61,069 | 2.79907 | 1.03529 | 0.80765 | 2.8078 | 86.02 | -0.243 | -0.0166 | 0.2264 | 1,473.5788 | 0.205703 | -388.32343 | -388.313563 | -388.312619 | -388.359388 | 35.874 | CC(C=O)C1CCCC1 | CC(C=O)C1CCCC1 | true | CCC(C)C1CCCC1 | C1CCCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
95,562 | 2.40006 | 1.57576 | 1.01868 | 2.8619 | 82.69 | -0.2167 | 0.0008 | 0.2175 | 1,189.7861 | 0.173161 | -403.203687 | -403.195155 | -403.194211 | -403.2368 | 32.923 | CC1CCC=CNC1=O | CC1CCC=CNC1=O | true | CC1CCCCCC1C | O=C1CCCC=CN1 | 125.171 | 35.6807 | 1.0462 | 1 | 1 |
122,137 | 3.02626 | 0.6643 | 0.57159 | 0.9516 | 93.76 | -0.242 | 0.0851 | 0.3271 | 2,095.144 | 0.249126 | -390.697874 | -390.685487 | -390.684543 | -390.736994 | 43.236 | CCCCC(CC)OC | CCCCC(CC)OC | true | CCCCC(CC)CC | 130.231 | 40.613 | 2.6016 | 1 | 0 | |
82,151 | 3.18839 | 1.2075 | 1.04 | 4.3047 | 68.97 | -0.2698 | 0.0068 | 0.2767 | 1,161.4427 | 0.135138 | -458.948816 | -458.940397 | -458.939452 | -458.982471 | 30.809 | OC1C2CC2C1OC=O | O=COC1C(O)C2CC21 | false | CCCC1C(C)C2CC12 | C1CC2CC12 | 128.127 | 28.5408 | -0.4614 | 3 | 1 |
1,694 | 4.59414 | 1.55391 | 1.46149 | 2.3042 | 63.83 | -0.2568 | 0.0624 | 0.3192 | 943.7099 | 0.169663 | -348.062001 | -348.053042 | -348.052098 | -348.094808 | 32.662 | CCC(O)C(C)O | CCC(O)C(C)O | true | CCC(C)C(C)C | 104.149 | 27.9786 | 0.1381 | 2 | 2 | |
80,160 | 2.48241 | 1.64142 | 1.36181 | 5.3519 | 66.11 | -0.2551 | -0.0819 | 0.1733 | 982.7407 | 0.112264 | -457.796606 | -457.788938 | -457.787994 | -457.829016 | 28.508 | CC1C2OC(=O)C(=O)C12 | CC1C2OC(=O)C(=O)C12 | true | CC1CC2C(C)C2C1C | O=C1OC2CC2C1=O | 126.111 | 27.541 | -0.2532 | 3 | 0 |
45,354 | 2.57846 | 1.82791 | 1.21836 | 6.4055 | 62.32 | -0.2704 | -0.0132 | 0.2572 | 964.0142 | 0.102488 | -473.881093 | -473.873981 | -473.873037 | -473.913225 | 26.287 | O=C1NC2COC(=O)C12 | O=C1NC2COC(=O)C12 | true | CC1CCC2CC(C)C12 | O=C1NC2COC(=O)C12 | 127.099 | 26.3797 | -1.3422 | 3 | 1 |
53,631 | 4.69065 | 0.57157 | 0.5143 | 2.8899 | 85.46 | -0.2458 | -0.0592 | 0.1866 | 2,068.5923 | 0.131438 | -384.649635 | -384.638923 | -384.637979 | -384.688098 | 35.787 | CC#CCCC(=O)C#C | C#CC(=O)CCC#CC | false | CCCCCC(C)CC | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
93,534 | 2.98086 | 1.28922 | 1.05432 | 2.2169 | 67.93 | -0.2401 | 0.0268 | 0.2669 | 1,142.9158 | 0.149142 | -476.263507 | -476.254955 | -476.254011 | -476.296634 | 32.646 | OC1CNC(=O)CC1O | O=C1CC(O)C(O)CN1 | false | CC1CCC(C)C(C)C1 | O=C1CCCCN1 | 131.131 | 29.6403 | -1.7719 | 3 | 3 |
116,919 | 5.17039 | 0.54372 | 0.51416 | 1.59 | 95.09 | -0.218 | 0.0409 | 0.2589 | 2,231.4683 | 0.192347 | -367.161854 | -367.151149 | -367.150205 | -367.199457 | 37.802 | CCCC#CC1CN1C | CCCC#CC1CN1C | true | CCCCCC1CC1C | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
55,285 | 2.32071 | 1.45301 | 1.14758 | 5.4722 | 74.9 | -0.2497 | 0.0205 | 0.2702 | 1,146.8602 | 0.171115 | -440.314476 | -440.305351 | -440.304407 | -440.348051 | 35.118 | CC1([NH3+])CCC1C([O-])=O | CC1([NH3+])CCC1C(=O)[O-] | false | CC(C)C1CCC1(C)C | C1CCC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
25,822 | 4.02166 | 1.07372 | 0.85656 | 5.588 | 78.45 | -0.193 | -0.0091 | 0.1839 | 1,283.8268 | 0.126663 | -434.136447 | -434.128032 | -434.127087 | -434.169394 | 32.007 | NC(=O)C1=CC=C(N)N1 | NC(=O)c1ccc(N)[nH]1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 125.131 | 33.723 | -0.3042 | 2 | 3 |
103,073 | 1.9693 | 1.28605 | 1.09837 | 0.081 | 96.57 | -0.2453 | 0.0771 | 0.3224 | 1,377.6347 | 0.249093 | -353.560593 | -353.54871 | -353.547766 | -353.596744 | 44.374 | CCC1(C)C(C)C1(C)C | CCC1(C)C(C)C1(C)C | true | CCC1(C)C(C)C1(C)C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
118,622 | 1.95031 | 0.99319 | 0.68341 | 2.588 | 77.21 | -0.2661 | 0.0133 | 0.2795 | 1,601.7554 | 0.144308 | -439.033973 | -439.023473 | -439.022529 | -439.07078 | 36.184 | OCCC(OC=N)C#C | C#CC(CCO)OC=N | false | CCCC(CC)CCC | 127.143 | 34.1925 | -0.00573 | 3 | 2 | |
110,455 | 3.14248 | 1.32487 | 1.11562 | 2.1878 | 78.46 | -0.2309 | 0.0847 | 0.3156 | 1,168.8738 | 0.170525 | -403.06537 | -403.056946 | -403.056002 | -403.098377 | 32.143 | COC1C2C3C1C(C)N23 | COC1C2C(C)N3C1C23 | false | CCC1C2C(C)C3C1C23 | C1C2CN3C1C23 | 125.171 | 33.164 | 0.0861 | 2 | 0 |
88,298 | 3.2286 | 1.08133 | 1.01199 | 1.9042 | 70.84 | -0.2472 | -0.0389 | 0.2083 | 1,224.6471 | 0.134607 | -458.937222 | -458.928842 | -458.927898 | -458.97079 | 31.261 | OC1CC1C(=O)C1CO1 | O=C(C1CO1)C1CC1O | false | CC1CC1C(C)C1CC1 | O=C(C1CC1)C1CO1 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
13,741 | 3.10591 | 1.67044 | 1.36802 | 3.5329 | 68.33 | -0.244 | 0.0166 | 0.2606 | 938.1586 | 0.117768 | -362.650747 | -362.642539 | -362.641595 | -362.683548 | 30.34 | NC(=O)C1CC1C#C | C#CC1CC1C(N)=O | false | CCC1CC1C(C)C | C1CC1 | 109.128 | 29.6244 | -0.259 | 1 | 1 |
91,473 | 2.58056 | 1.67509 | 1.24678 | 3.659 | 76.35 | -0.2426 | 0.0096 | 0.2522 | 1,029.2378 | 0.151162 | -398.111828 | -398.104224 | -398.10328 | -398.14368 | 30.383 | NC1CC2CC1(N2)C#N | N#CC12CC(CC1N)N2 | false | CCC12CC(CC1C)C2 | C1CC2CC1N2 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
100,851 | 2.52764 | 1.06181 | 0.89102 | 4.8782 | 77 | -0.251 | -0.0489 | 0.202 | 1,376.5778 | 0.156161 | -419.208095 | -419.197614 | -419.19667 | -419.24431 | 36.08 | CCN(C)C(C=O)C#N | CCN(C)C(C#N)C=O | false | CCC(C)C(CC)CC | 126.159 | 33.769 | 0.02918 | 3 | 0 | |
83,742 | 2.61977 | 1.51537 | 1.30902 | 1.2489 | 85.75 | -0.2138 | 0.0859 | 0.2997 | 1,105.4638 | 0.195579 | -367.179864 | -367.171398 | -367.170453 | -367.212819 | 33.373 | CN1C2CCC3(CC3)C12 | CN1C2CCC3(CC3)C21 | false | CC1C2CCC3(CC3)C12 | C1CC2(CC2)C2NC12 | 123.199 | 36.24 | 1.243 | 1 | 0 |
81,627 | 3.29728 | 1.11633 | 0.93006 | 3.1775 | 80.45 | -0.2125 | 0.0194 | 0.232 | 1,291.4868 | 0.158578 | -419.113739 | -419.105071 | -419.104127 | -419.148148 | 32.02 | CN1C2CC1C2OC=N | CN1C2CC1C2OC=N | true | CCCC1C2CC1C2C | C1C2CC1N2 | 126.159 | 33.6127 | 0.06497 | 3 | 1 |
59,204 | 3.16223 | 1.05936 | 1.05377 | 1.9661 | 83.48 | -0.2179 | 0.0723 | 0.2902 | 1,321.1787 | 0.192618 | -404.263124 | -404.253795 | -404.25285 | -404.297019 | 35.532 | CC1C2OC1C2N(C)C | CC1C2OC1C2N(C)C | true | CC(C)C1C2CC1C2C | C1C2CC1O2 | 127.187 | 35.3 | 0.3337 | 2 | 0 |
133,314 | 2.35629 | 1.90344 | 1.05353 | 6.8108 | 62.54 | -0.2437 | -0.0703 | 0.1734 | 1,006.2581 | 0.076651 | -513.906762 | -513.899306 | -513.898361 | -513.938692 | 27.801 | NC1=C(F)C(=O)ON=C1 | Nc1cnoc(=O)c1F | false | CC1CCCC(C)C1C | O=c1cccno1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
1,589 | 5.41748 | 1.98109 | 1.45062 | 3.4036 | 44.64 | -0.2482 | -0.1217 | 0.1265 | 744.7672 | 0.064746 | -396.486691 | -396.479503 | -396.478559 | -396.518789 | 23.759 | NC(=O)C(=O)C=O | NC(=O)C(=O)C=O | true | CCC(C)C(C)C | 101.061 | 20.2654 | -1.7603 | 3 | 1 | |
6,970 | 2.46353 | 2.30615 | 1.61336 | 1.6086 | 68.02 | -0.2406 | 0.0089 | 0.2496 | 872.4722 | 0.153101 | -384.948722 | -384.94065 | -384.939706 | -384.980579 | 31.66 | CC1(O)CC=CC1O | CC1(O)CC=CC1O | true | CC1CCCC1(C)C | C1=CCCC1 | 114.144 | 30.3876 | 0.0582 | 2 | 2 |
79,768 | 2.99177 | 2.00514 | 1.80201 | 0.3894 | 77.08 | -0.194 | 0.0684 | 0.2624 | 867.1378 | 0.162112 | -381.950197 | -381.9436 | -381.942656 | -381.981094 | 27.431 | CC1C2C3C4C(CN24)N13 | CC1C2C3C4C(CN24)N13 | true | CC1C2C3CC4C1C2C34 | C1C2C3C4C(CN24)N13 | 122.171 | 33.159 | -0.4923 | 2 | 0 |
101,636 | 2.64524 | 0.82292 | 0.73509 | 1.788 | 88.11 | -0.2564 | 0.0546 | 0.3109 | 1,695.5644 | 0.202237 | -388.267917 | -388.256575 | -388.255631 | -388.304626 | 41.429 | CCC(O)CC(C)C#C | C#CC(C)CC(O)CC | false | CCC(C)CC(C)CC | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
125,093 | 3.25871 | 1.25536 | 0.91135 | 1.7303 | 72.71 | -0.2327 | -0.0624 | 0.1703 | 1,195.1267 | 0.112651 | -453.988724 | -453.980098 | -453.979153 | -454.022922 | 30.541 | CC1=C(NN=C1O)C=O | Cc1c(O)n[nH]c1C=O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 126.115 | 30.377 | 0.23622 | 3 | 2 |
4,516 | 3.72132 | 1.71506 | 1.18065 | 0.5265 | 60.51 | -0.1588 | 0.0619 | 0.2208 | 942.9464 | 0.107097 | -415.872417 | -415.864174 | -415.86323 | -415.904386 | 30.5 | NC1=C(O)NC(O)=C1 | Nc1cc(O)[nH]c1O | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 114.104 | 28.5347 | 0.0081 | 3 | 4 |
87,292 | 2.66275 | 1.28979 | 1.09141 | 1.5439 | 72.93 | -0.2479 | -0.0407 | 0.2072 | 1,159.0142 | 0.146684 | -439.045163 | -439.036539 | -439.035595 | -439.078868 | 32.498 | OC1CC1(C=O)C1CN1 | O=CC1(C2CN2)CC1O | false | CCC1(C2CC2)CC1C | C1CC1C1CN1 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
130,882 | 3.22377 | 1.36864 | 0.96075 | 3.462 | 61.12 | -0.2753 | -0.1195 | 0.1558 | 1,085.937 | 0.0645 | -488.667674 | -488.660408 | -488.659464 | -488.7004 | 25.107 | O=CC1=NC(=O)C=NO1 | O=Cc1nc(=O)cno1 | false | CCC1CCCC(C)C1 | O=c1cnocn1 | 126.071 | 25.9555 | -0.7577 | 5 | 0 |
23,667 | 3.75976 | 1.76268 | 1.20006 | 1.2548 | 59.14 | -0.2475 | -0.0136 | 0.2339 | 874.174 | 0.084066 | -430.657847 | -430.651945 | -430.651 | -430.687955 | 23.027 | FC1=CC=CC(F)=C1 | Fc1cccc(F)c1 | false | CC1CCCC(C)C1 | c1ccccc1 | 114.094 | 26.358 | 1.9648 | 0 | 0 |
102,986 | 2.03713 | 1.36015 | 1.13423 | 1.538 | 83.01 | -0.2265 | 0.0371 | 0.2636 | 1,225.1986 | 0.167402 | -403.074468 | -403.063934 | -403.062989 | -403.109676 | 38.425 | CC1N(C)C1(CO)C#C | C#CC1(CO)C(C)N1C | false | CCC1(CC)C(C)C1C | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
83,109 | 2.52239 | 1.8847 | 1.36988 | 2.9892 | 65.47 | -0.2267 | -0.0427 | 0.184 | 927.987 | 0.11333 | -453.943945 | -453.936248 | -453.935304 | -453.976614 | 28.389 | OC1C2NC=NC2C1=O | O=C1C(O)C2NC=NC12 | false | CC1C(C)C2CCCC12 | O=C1CC2NC=NC12 | 126.115 | 30.2175 | -1.7013 | 4 | 2 |
94,697 | 3.30673 | 1.39108 | 1.20577 | 0.2608 | 81.84 | -0.2078 | 0.0821 | 0.2899 | 1,138.1502 | 0.195083 | -404.3211 | -404.312681 | -404.311737 | -404.353344 | 34.083 | CC1COC2(C)CN1C2 | CC1COC2(C)CN1C2 | true | CC1CCC2(C)CC1C2 | C1CN2CC(C2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
54,061 | 2.16696 | 1.42523 | 0.95525 | 6.7287 | 69.13 | -0.2713 | -0.0233 | 0.2479 | 1,192.5739 | 0.113262 | -450.17315 | -450.16409 | -450.163146 | -450.208057 | 31.895 | NC(=O)N(CC#N)C=N | N#CCN(C=N)C(N)=O | false | CCCC(CC)C(C)C | 126.119 | 30.6861 | -0.50225 | 3 | 2 | |
17,717 | 4.88089 | 2.66017 | 2.18031 | 1.6314 | 68.56 | -0.2194 | -0.008 | 0.2115 | 654.8624 | 0.120867 | -325.395576 | -325.390465 | -325.389521 | -325.424265 | 22.315 | C1C2C3C4C=CC13N24 | C1=CC23CC4C2C1N43 | false | C1CC23CC4C2C1C43 | C1=CC23CC4C2C1N43 | 105.14 | 29.393 | 0.3813 | 1 | 0 |
25,135 | 3.69991 | 1.27622 | 0.94891 | 5.7843 | 73.59 | -0.2595 | -0.1108 | 0.1487 | 1,115.2227 | 0.078612 | -431.695054 | -431.687929 | -431.686984 | -431.727266 | 25.904 | N=C1OC=CC(=N1)C#N | N#Cc1ccoc(=N)n1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 121.099 | 27.0727 | 0.02575 | 4 | 1 |
106,559 | 1.99467 | 1.59982 | 1.1763 | 2.1671 | 71.59 | -0.2491 | 0.0548 | 0.3039 | 1,142.4697 | 0.157342 | -460.096661 | -460.087609 | -460.086665 | -460.130332 | 34.339 | CCC12OC(C1O)C2O | CCC12OC(C1O)C2O | true | CCC12CC(C1C)C2C | C1C2CC1O2 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
41,913 | 2.22369 | 2.14607 | 1.80471 | 1.3478 | 76.51 | -0.2122 | 0.0712 | 0.2833 | 908.6034 | 0.175503 | -403.133477 | -403.126431 | -403.125487 | -403.165288 | 28.373 | C1CC2CN3C1C3CO2 | C1CC2C3COC1CN23 | false | C1CC2C3CCC1CC23 | C1CC2C3COC1CN23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
7,686 | 4.3613 | 1.61997 | 1.53683 | 3.868 | 58.1 | -0.2702 | -0.0014 | 0.2688 | 843.1418 | 0.105377 | -419.668053 | -419.660811 | -419.659866 | -419.699205 | 27.422 | CC1(O)C2OC(=O)C12 | CC1(O)C2OC(=O)C21 | false | CC1CC2C1C2(C)C | O=C1OC2CC12 | 114.1 | 23.9938 | -0.7074 | 3 | 1 |
91,767 | 2.40303 | 1.88073 | 1.65812 | 1.1147 | 69.79 | -0.2432 | 0.0833 | 0.3265 | 936.6188 | 0.161584 | -460.169107 | -460.161818 | -460.160874 | -460.200482 | 29.34 | CC1OC2COCC1O2 | CC1OC2COCC1O2 | true | CC1CC2CCCC1C2 | C1OCC2OCC1O2 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
40,806 | 4.01726 | 1.05157 | 0.88307 | 2.905 | 72.35 | -0.2482 | 0.0229 | 0.2712 | 1,281.0112 | 0.149235 | -439.069057 | -439.061112 | -439.060168 | -439.102237 | 29.365 | C1OC1C1COC=NC1 | C1=NCC(C2CO2)CO1 | false | C1CCC(C2CC2)CC1 | C1=NCC(C2CO2)CO1 | 127.143 | 32.541 | 0.0599 | 3 | 0 |
59,614 | 3.38257 | 1.03011 | 0.82628 | 2.8628 | 83.41 | -0.2218 | -0.0158 | 0.206 | 1,427.685 | 0.193479 | -404.374208 | -404.364767 | -404.363823 | -404.408548 | 35.705 | CC(C)N1CCC(=O)C1 | CC(C)N1CCC(=O)C1 | true | CC1CCC(C(C)C)C1 | O=C1CCNC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
49,537 | 3.83161 | 1.16903 | 1.01574 | 3.6198 | 71.43 | -0.2667 | -0.053 | 0.2136 | 1,131.5538 | 0.112675 | -416.732091 | -416.724571 | -416.723627 | -416.76448 | 27.791 | O=CC1C2CN1C2C#N | N#CC1C2CN1C2C=O | false | CCC1C2CC1C2CC | C1C2CN1C2 | 122.127 | 29.449 | -0.60852 | 3 | 0 |
112,950 | 4.21968 | 0.84329 | 0.75023 | 3.6385 | 78.48 | -0.2342 | 0.0328 | 0.267 | 1,550.8709 | 0.168857 | -440.291867 | -440.281686 | -440.280742 | -440.328487 | 34.876 | COC1CN(C1)C(C)=O | COC1CN(C(C)=O)C1 | false | CCC1CC(C(C)C)C1 | C1CNC1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
34,307 | 3.21318 | 1.42913 | 1.27622 | 4.9012 | 78.51 | -0.2349 | 0.033 | 0.2679 | 1,045.6087 | 0.16353 | -382.096772 | -382.08944 | -382.088495 | -382.128342 | 29.641 | N#CC12CCC(CN1)C2 | N#CC12CCC(CN1)C2 | true | CCC12CCC(CC1)C2 | C1CC2CC1CN2 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
52,191 | 3.76078 | 0.82639 | 0.7952 | 3.8378 | 73.98 | -0.2608 | 0.0033 | 0.2641 | 1,453.5837 | 0.121708 | -437.814332 | -437.805148 | -437.804204 | -437.849579 | 32.283 | N=COCC1OC1C#C | C#CC1OC1COC=N | false | CCCCC1CC1CC | C1CO1 | 125.127 | 32.2297 | 0.01067 | 3 | 1 |
119,942 | 2.21777 | 1.12635 | 0.91337 | 3.9717 | 80.57 | -0.2599 | 0.0308 | 0.2907 | 1,387.872 | 0.169438 | -403.142518 | -403.132382 | -403.131437 | -403.178443 | 35.544 | COCC1C(C)C1C#N | COCC1C(C)C1C#N | true | CCCC1C(C)C1CC | C1CC1 | 125.171 | 33.633 | 1.03848 | 2 | 0 |
73,529 | 2.49969 | 2.0767 | 1.35955 | 1.4116 | 85.18 | -0.2235 | -0.0091 | 0.2144 | 993.9043 | 0.172319 | -365.933188 | -365.925752 | -365.924807 | -365.964354 | 31.066 | CC12CCC=C3CN1C23 | CC12CCC=C3CN1C32 | false | CC12CCCC3CC1C32 | C1=C2CN3C(CC1)C23 | 121.183 | 36.216 | 1.1631 | 1 | 0 |
27,091 | 3.46123 | 1.14333 | 0.8729 | 5.2705 | 62.43 | -0.211 | 0.0023 | 0.2133 | 1,210.9601 | 0.08935 | -489.928435 | -489.920424 | -489.91948 | -489.961792 | 28.328 | OC1=C(OC=O)N=CN1 | O=COc1nc[nH]c1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 128.087 | 26.9445 | -0.3495 | 4 | 2 |
46,385 | 3.78568 | 0.96006 | 0.81466 | 2.513 | 74.78 | -0.2433 | 0.0343 | 0.2776 | 1,392.826 | 0.147529 | -439.080913 | -439.07224 | -439.071296 | -439.115803 | 30.756 | O=C1CCN1CC1CO1 | O=C1CCN1CC1CO1 | true | CC1CCC1CC1CC1 | O=C1CCN1CC1CO1 | 127.143 | 30.937 | -0.3825 | 2 | 0 |
61,772 | 3.63802 | 0.78981 | 0.73921 | 3.0236 | 78.56 | -0.2506 | -0.024 | 0.2266 | 1,546.0561 | 0.15448 | -422.997069 | -422.986305 | -422.985361 | -423.033765 | 37.762 | CC(CC=O)C(O)C#C | C#CC(O)C(C)CC=O | false | CCCC(C)C(C)CC | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
86,168 | 2.72257 | 1.18271 | 0.885 | 1.367 | 87.48 | -0.2338 | -0.0268 | 0.2071 | 1,319.5688 | 0.158043 | -385.877163 | -385.867946 | -385.867002 | -385.911046 | 35.088 | CC1CC(O)C=C1C#C | C#CC1=CC(O)CC1C | false | CCC1CC(C)CC1C | C1=CCCC1 | 122.167 | 36.7038 | 0.9467 | 1 | 1 |
75,676 | 3.00231 | 1.29891 | 1.11889 | 2.4189 | 65.35 | -0.258 | -0.0601 | 0.1979 | 1,057.8948 | 0.088685 | -452.711465 | -452.703719 | -452.702775 | -452.744035 | 28.393 | OC1C(=O)C2NC12C#N | N#CC12NC1C(=O)C2O | false | CCC12CC1C(C)C2C | O=C1CC2NC12 | 124.099 | 26.2815 | -1.83582 | 4 | 2 |
46,467 | 2.98252 | 1.52667 | 1.10388 | 5.876 | 76.68 | -0.2343 | -0.0478 | 0.1865 | 1,086.7986 | 0.137061 | -418.026133 | -418.017897 | -418.016952 | -418.060271 | 30.567 | N=C1NCC2(CC2)C1=O | N=C1NCC2(CC2)C1=O | true | CC1CCC2(CC2)C1C | N=C1NCC2(CC2)C1=O | 124.143 | 32.4034 | -0.08383 | 2 | 2 |
37,982 | 3.12555 | 1.74133 | 1.34214 | 1.9759 | 74.99 | -0.2514 | 0.0921 | 0.3435 | 978.6599 | 0.162911 | -422.969549 | -422.962948 | -422.962004 | -423.000364 | 27.472 | C1C2C3COCOC2C13 | C1OCC2C3CC2C3O1 | false | C1CCC2C3CC2C3C1 | C1OCC2C3CC2C3O1 | 126.155 | 30.779 | 0.6252 | 2 | 0 |
42,255 | 3.16126 | 1.18289 | 1.01412 | 5.5741 | 71.66 | -0.2818 | -0.0621 | 0.2197 | 1,145.0211 | 0.087354 | -415.566911 | -415.558433 | -415.557488 | -415.600739 | 29.684 | O=C(C#C)N1CC1C#N | C#CC(=O)N1CC1C#N | false | CCC(C)C1CC1CC | C1CN1 | 120.111 | 29.947 | -0.64602 | 2 | 0 |
90,569 | 2.95992 | 1.19106 | 1.0032 | 3.2778 | 73.85 | -0.2138 | 0.0013 | 0.2151 | 1,214.0045 | 0.146378 | -439.046586 | -439.037844 | -439.0369 | -439.081255 | 31.341 | CN1CC2C(OC=O)C12 | CN1CC2C(OC=O)C21 | false | CCCC1C2CC(C)C12 | C1NC2CC12 | 127.143 | 30.845 | -0.5282 | 3 | 0 |
86,181 | 2.21683 | 1.37096 | 1.09414 | 1.3665 | 88.68 | -0.2354 | 0.0767 | 0.3121 | 1,299.6349 | 0.227473 | -389.523816 | -389.513505 | -389.512561 | -389.558412 | 40.04 | CC1CC(C)C(C)(C)O1 | CC1CC(C)C(C)(C)O1 | true | CC1CC(C)C(C)(C)C1 | C1CCOC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
102,836 | 1.84859 | 1.27129 | 0.83314 | 3.3449 | 73.32 | -0.2755 | 0.003 | 0.2785 | 1,391.0773 | 0.157457 | -460.165481 | -460.155811 | -460.154867 | -460.201294 | 34.205 | OCC(OC=O)C1CC1 | O=COC(CO)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
27,106 | 3.1503 | 1.18853 | 0.88994 | 2.9982 | 75.24 | -0.2157 | 0.007 | 0.2227 | 1,269.9537 | 0.123629 | -437.909687 | -437.901074 | -437.90013 | -437.944056 | 30.486 | CC1=C(OC=N)OC=C1 | Cc1ccoc1OC=N | false | CCCC1CCCC1C | c1ccoc1 | 125.127 | 32.8567 | 1.57389 | 3 | 1 |
86,588 | 3.21821 | 1.13341 | 0.99703 | 15.0248 | 70.15 | -0.1594 | -0.0181 | 0.1413 | 1,207.3525 | 0.147836 | -476.166393 | -476.157485 | -476.156541 | -476.200386 | 33.136 | [NH3+]C1CC(C1O)C([O-])=O | [NH3+]C1CC(C(=O)[O-])C1O | false | CC(C)C1CC(C)C1C | C1CCC1 | 131.131 | 25.7969 | -3.2724 | 3 | 2 |
106,563 | 2.02733 | 1.60668 | 1.22622 | 3.3595 | 71.7 | -0.2478 | 0.0661 | 0.314 | 1,116.0839 | 0.157397 | -460.0914 | -460.082174 | -460.08123 | -460.125279 | 34.544 | COC12CC(C1O)C2O | COC12CC(C1O)C2O | true | CCC12CC(C1C)C2C | C1C2CC1C2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
6,335 | 4.28611 | 1.22238 | 0.96591 | 2.1453 | 64.73 | -0.2561 | -0.0114 | 0.2448 | 1,165.0347 | 0.129613 | -417.09817 | -417.089154 | -417.08821 | -417.132721 | 31.203 | CC(=O)NC(=N)CO | CC(=O)NC(=N)CO | true | CCC(C)CC(C)C | 116.12 | 28.6292 | -0.90793 | 3 | 3 | |
79,969 | 1.88958 | 1.86208 | 1.60923 | 2.2643 | 80.01 | -0.2188 | -0.0008 | 0.2181 | 1,021.9735 | 0.169868 | -403.119916 | -403.110854 | -403.10991 | -403.152876 | 34.815 | CN1C2C=CC(O)C12C | CN1C2C=CC(O)C21C | false | CC1CCC2C(C)C12C | C1=CC2NC2C1 | 125.171 | 35.1028 | -0.0102 | 2 | 1 |
70,322 | 2.98036 | 1.4765 | 1.21004 | 0.7074 | 77.44 | -0.2369 | 0.0727 | 0.3097 | 1,079.7553 | 0.173028 | -403.114006 | -403.1063 | -403.105355 | -403.145752 | 31.904 | OC12CC1CC1NC1C2 | OC12CC3NC3CC1C2 | false | CC12CC3CC3CC1C2 | C1C2CC3NC3CC12 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
58,757 | 2.50095 | 1.34354 | 1.1725 | 0.0981 | 78.98 | -0.2552 | 0.0745 | 0.3296 | 1,175.1135 | 0.181512 | -424.173991 | -424.164694 | -424.16375 | -424.207913 | 35.73 | CC(O)C12CC(C1)C2O | CC(O)C12CC(C1)C2O | true | CC(C)C12CC(C1)C2C | C1C2CC1C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
105,149 | 2.43606 | 1.23427 | 0.96352 | 4.1008 | 74.03 | -0.2697 | -0.0129 | 0.2568 | 1,210.2204 | 0.110944 | -416.74648 | -416.737385 | -416.736441 | -416.780664 | 32.758 | OCC1(NC1C#N)C#C | C#CC1(CO)NC1C#N | false | CCC1CC1(CC)CC | C1CN1 | 122.127 | 31.1865 | -1.15392 | 3 | 2 |
20,974 | 4.77636 | 1.69096 | 1.27005 | 3.4634 | 64.74 | -0.2242 | 0.0095 | 0.2337 | 925.4039 | 0.11949 | -395.981323 | -395.97345 | -395.972505 | -396.014182 | 26.823 | CN(C)C1=NC=NO1 | CN(C)c1ncno1 | false | CC(C)C1CCCC1 | c1ncon1 | 113.12 | 28.625 | 0.1356 | 4 | 0 |
43,826 | 3.06321 | 1.4896 | 1.18217 | 2.3891 | 76.36 | -0.2423 | -0.0228 | 0.2196 | 1,064.8767 | 0.148253 | -401.934469 | -401.92702 | -401.926076 | -401.966364 | 29.886 | O=C1CC2(CC2)N2CC12 | O=C1CC2(CC2)N2CC12 | true | CC1CC2(CC2)C2CC12 | O=C1CC2(CC2)N2CC12 | 123.155 | 32.083 | 0.176 | 2 | 0 |
129,356 | 6.61582 | 0.76793 | 0.69104 | 1.0854 | 69.63 | -0.2596 | -0.0061 | 0.2535 | 1,522.1968 | 0.113693 | -450.113974 | -450.105648 | -450.104704 | -450.149448 | 28.163 | N=COCC1=CNN=N1 | N=COCc1c[nH]nn1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 126.119 | 29.9554 | -0.07163 | 4 | 2 |
26,153 | 1.90954 | 1.19659 | 0.74183 | 2.6183 | 81.62 | -0.2237 | -0.0594 | 0.1643 | 1,517.35 | 0.143746 | -439.127337 | -439.116337 | -439.115393 | -439.164476 | 37.444 | CC([NH3+])C1=C([O-])OC=C1 | CC([NH3+])c1ccoc1[O-] | false | CC(C)C1CCCC1C | c1ccoc1 | 127.143 | 29.4571 | -0.3439 | 2 | 1 |
31,807 | 4.53526 | 0.96684 | 0.85499 | 1.8088 | 88.44 | -0.2049 | -0.0096 | 0.1953 | 1,395.7347 | 0.161557 | -382.147769 | -382.1392 | -382.138256 | -382.181333 | 32.745 | CCC1=CN=C(N)C=C1 | CCc1ccc(N)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 122.171 | 38.0274 | 1.2262 | 2 | 1 |
32,536 | 2.6116 | 1.33785 | 0.89475 | 0.0562 | 71.81 | -0.2062 | 0.0336 | 0.2399 | 1,279.2218 | 0.135165 | -458.954347 | -458.945565 | -458.94462 | -458.988103 | 31.762 | COC1=COC=C1OC | COc1cocc1OC | false | CCC1CCCC1CC | c1ccoc1 | 128.127 | 31.812 | 1.2968 | 3 | 0 |
113,403 | 3.98358 | 1.08759 | 0.99528 | 0.9104 | 85.09 | -0.2406 | 0.0895 | 0.3301 | 1,288.2971 | 0.182358 | -387.002829 | -386.994427 | -386.993483 | -387.035929 | 32.621 | COC1CC11C2CC1C2 | COC1CC12C1CC2C1 | false | CCC1CC12C1CC2C1 | C1C2CC1C21CC1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
25,724 | 2.82642 | 1.56334 | 1.01295 | 5.784 | 71.88 | -0.2224 | -0.0459 | 0.1765 | 1,100.9853 | 0.11349 | -454.019367 | -454.011339 | -454.010395 | -454.052335 | 29.301 | CC(=O)C1=C(O)N=CN1 | CC(=O)c1[nH]cnc1O | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 126.115 | 30.257 | 0.3179 | 3 | 2 |
46,142 | 4.01484 | 0.98837 | 0.85089 | 2.5429 | 76.35 | -0.2527 | -0.0292 | 0.2235 | 1,315.7277 | 0.149259 | -402.006068 | -401.99785 | -401.996905 | -402.039209 | 30.864 | O=C1CCC(CC1)C#N | N#CC1CCC(=O)CC1 | false | CCC1CCC(C)CC1 | O=C1CCCCC1 | 123.155 | 32.578 | 1.26928 | 2 | 0 |
37,143 | 3.32474 | 1.70112 | 1.69652 | 3.0261 | 66.59 | -0.2438 | 0.0604 | 0.3041 | 864.2342 | 0.126144 | -437.787752 | -437.781335 | -437.780391 | -437.818317 | 26.111 | C1OCC23OC12C1NC31 | C1OCC23OC12C1NC13 | false | C1CC23CC2(C1)C1CC13 | C1OCC23OC12C1NC13 | 125.127 | 28.0777 | -1.1216 | 3 | 1 |
40,774 | 2.75856 | 1.35547 | 1.01866 | 0.9943 | 72.16 | -0.2483 | 0.0503 | 0.2986 | 1,176.1305 | 0.147442 | -439.002639 | -438.994435 | -438.993491 | -439.036254 | 30.297 | C1OC1C1OCC11CN1 | C1OC1C1OCC12CN2 | false | C1CC1C1CCC12CC2 | C1OC1C1OCC12CN2 | 127.143 | 30.2137 | -0.874 | 3 | 1 |
20,165 | 3.41242 | 2.99403 | 2.12007 | 1.8027 | 67.36 | -0.2325 | 0.0013 | 0.2338 | 686.8743 | 0.133538 | -346.574824 | -346.56936 | -346.568416 | -346.604029 | 23.081 | C1C2OC3C=CC1C23 | C1=CC2OC3CC1C23 | false | C1CC2CC3CC1C23 | C1=CC2OC3CC1C23 | 108.14 | 29.398 | 0.9597 | 1 | 0 |
129,037 | 2.77764 | 1.71241 | 1.05933 | 5.1223 | 70.84 | -0.259 | -0.1045 | 0.1545 | 1,027.6089 | 0.089726 | -448.909509 | -448.902166 | -448.901222 | -448.942031 | 26.49 | N=C1C=CN=NN1C=O | N=c1ccnnn1C=O | false | CCC1CCCCC1C | N=c1ccnn[nH]1 | 124.103 | 28.0252 | -1.20413 | 5 | 1 |
85,644 | 1.99802 | 1.65553 | 1.17326 | 3.9028 | 77.76 | -0.2387 | 0.0216 | 0.2603 | 1,121.7161 | 0.147671 | -401.966797 | -401.957973 | -401.957029 | -402.000393 | 33.291 | CC1CC(C#C)C(=O)N1 | C#CC1CC(C)NC1=O | false | CCC1CC(C)CC1C | O=C1CCCN1 | 123.155 | 34.5447 | 0.1442 | 1 | 1 |
12,489 | 2.95359 | 2.14768 | 1.43455 | 3.2376 | 60.94 | -0.2452 | -0.0317 | 0.2135 | 866.7544 | 0.131437 | -420.878535 | -420.871171 | -420.870227 | -420.910925 | 26.546 | O=C1CCOCOC1 | O=C1CCOCOC1 | true | CC1CCCCCC1 | O=C1CCOCOC1 | 116.116 | 26.395 | -0.0501 | 3 | 0 |
102,777 | 2.56151 | 1.00878 | 0.89876 | 4.8314 | 75.81 | -0.2497 | -0.0243 | 0.2253 | 1,378.0007 | 0.168263 | -440.333839 | -440.322991 | -440.322047 | -440.371145 | 37.45 | CCC(CC=O)C(N)=O | CCC(CC=O)C(N)=O | true | CCCC(CC)C(C)C | 129.159 | 33.6564 | 0.0869 | 2 | 1 | |
38,256 | 3.35246 | 1.77224 | 1.46369 | 0.8495 | 70.23 | -0.2325 | 0.0792 | 0.3117 | 917.8693 | 0.151069 | -439.026505 | -439.020015 | -439.019071 | -439.057269 | 26.753 | C1N2CC11OCOC1C2 | C1OC2CN3CC2(C3)O1 | false | C1CC2CC3CC2(C1)C3 | C1OC2CN3CC2(C3)O1 | 127.143 | 29.996 | -0.5727 | 3 | 0 |
90,283 | 3.5231 | 1.3432 | 1.16829 | 4.269 | 79.27 | -0.2252 | -0.0299 | 0.1953 | 1,080.6455 | 0.136714 | -417.98083 | -417.973083 | -417.972139 | -418.013141 | 30.004 | CC1NC2=CC(=N)OC12 | CC1NC2=CC(=N)OC21 | false | CC1CC2CC(C)C2C1 | N=C1C=C2NCC2O1 | 124.143 | 33.2804 | 0.23807 | 3 | 2 |
26,275 | 3.58173 | 1.14362 | 0.95883 | 3.6685 | 80.66 | -0.2472 | -0.0179 | 0.2293 | 1,242.5095 | 0.149148 | -402.007909 | -401.999617 | -401.998673 | -402.041258 | 31.212 | CC(O)C1=CC=NC=C1 | CC(O)c1ccncc1 | false | CC(C)C1CCCCC1 | c1ccncc1 | 123.155 | 34.8708 | 1.1349 | 2 | 1 |
122,840 | 6.78389 | 0.51101 | 0.48726 | 2.6474 | 82.28 | -0.2426 | 0.0348 | 0.2774 | 2,306.6491 | 0.191662 | -441.516061 | -441.504487 | -441.503543 | -441.555264 | 38.688 | CCOCCC(=O)NC | CCOCCC(=O)NC | true | CCCCCC(C)CC | 131.175 | 35.1767 | 0.159 | 2 | 1 | |
2,116 | 3.8886 | 3.70076 | 1.89618 | 5.7018 | 50.3 | -0.2435 | -0.0954 | 0.148 | 597.8913 | 0.067637 | -359.362011 | -359.356349 | -359.355405 | -359.391483 | 20.461 | O=C1NC=CC1=O | O=C1C=CNC1=O | false | CC1CCCC1C | O=C1C=CNC1=O | 97.073 | 22.2897 | -0.801 | 2 | 1 |
27,920 | 2.4339 | 1.3279 | 0.86614 | 5.4453 | 81.7 | -0.1969 | -0.0199 | 0.177 | 1,290.7876 | 0.136302 | -418.06497 | -418.055846 | -418.054901 | -418.099037 | 32.984 | CC1=C(C=O)C=C(N)N1 | Cc1[nH]c(N)cc1C=O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 124.143 | 35.3296 | 0.71782 | 2 | 2 |
66,743 | 2.52476 | 2.3091 | 1.81872 | 1.1274 | 77.79 | -0.2004 | -0.0419 | 0.1585 | 834.0479 | 0.136089 | -384.562515 | -384.55584 | -384.554896 | -384.592918 | 28.426 | OC12C3C4C3C1=CCC24 | OC12C3=CCC1C1C3C12 | false | CC12C3CCC1C1C3C12 | C1=C2C3C(C1)C1C2C31 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
121,253 | 3.74094 | 0.85391 | 0.7664 | 0.2211 | 92.42 | -0.2586 | 0.086 | 0.3446 | 1,624.1842 | 0.23082 | -352.369724 | -352.360408 | -352.359464 | -352.404088 | 36.237 | CCCC1CCC2CC12 | CCCC1CCC2CC12 | true | CCCC1CCC2CC12 | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
31,273 | 2.45564 | 1.35006 | 0.94403 | 2.9181 | 67.99 | -0.2265 | 0.0033 | 0.2298 | 1,224.4838 | 0.123983 | -475.032676 | -475.02381 | -475.022866 | -475.067653 | 30.655 | COC1=C(CO)N=CO1 | COc1ocnc1CO | false | CCC1CCCC1CC | c1cocn1 | 129.115 | 28.9778 | 0.1755 | 4 | 1 |
79,847 | 2.90098 | 1.73318 | 1.26763 | 1.1127 | 78.71 | -0.23 | 0.0711 | 0.301 | 1,030.6357 | 0.172077 | -403.089062 | -403.08124 | -403.080296 | -403.120721 | 31.82 | CC12CCN3C1C(O)C23 | CC12CCN3C1C(O)C32 | false | CC1C2C3CCC2(C)C13 | C1CN2C3CC2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
63,379 | 2.79107 | 1.22273 | 0.99725 | 4.9832 | 83.22 | -0.2425 | 0.0302 | 0.2727 | 1,273.2734 | 0.180737 | -383.279217 | -383.269334 | -383.268389 | -383.313371 | 37.618 | CC1(C)CC(C)(N1)C#N | CC1(C)CC(C)(C#N)N1 | false | CCC1(C)CC(C)(C)C1 | C1CNC1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
64,945 | 3.96037 | 0.66012 | 0.64847 | 0.9148 | 84.22 | -0.2366 | 0.0333 | 0.2699 | 1,770.5648 | 0.132607 | -384.603933 | -384.594174 | -384.59323 | -384.640215 | 35.408 | OC1(CC1)C#CCC#C | C#CCC#CC1(O)CC1 | false | CCCCCC1(C)CC1 | C1CC1 | 120.151 | 35.4098 | 0.538 | 1 | 1 |
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