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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,178 | 2.38247 | 1.34635 | 1.14687 | 3.0794 | 61.64 | -0.2562 | -0.0432 | 0.213 | 1,109.4167 | 0.122181 | -512.1943 | -512.184759 | -512.183815 | -512.228808 | 34.412 | NC(=O)C(O)(CO)C=O | NC(=O)C(O)(C=O)CO | false | CCC(C)(CC)C(C)C | 133.103 | 27.294 | -2.606 | 4 | 3 | |
15,459 | 3.82605 | 1.83887 | 1.25166 | 4.1605 | 70.03 | -0.2477 | -0.0467 | 0.201 | 901.6501 | 0.095607 | -361.479503 | -361.472306 | -361.471361 | -361.511031 | 26.483 | O=C1NCC=C1C#C | C#CC1=CCNC1=O | false | CCC1CCCC1C | O=C1C=CCN1 | 107.112 | 29.9257 | -0.3242 | 1 | 1 |
114,483 | 3.07564 | 1.28566 | 1.12087 | 1.011 | 83.63 | -0.229 | 0.0313 | 0.2603 | 1,189.7592 | 0.183794 | -387.080829 | -387.072465 | -387.071521 | -387.114648 | 32.004 | COC1CC2C=CCC12 | COC1CC2C=CCC21 | false | CCC1CC2CCCC12 | C1=CC2CCC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
33,573 | 2.17131 | 1.6399 | 1.19212 | 1.1608 | 73.04 | -0.2641 | 0.0034 | 0.2675 | 1,064.9712 | 0.110064 | -420.537219 | -420.528646 | -420.527701 | -420.570801 | 31.558 | C#CC1(COCO1)C#C | C#CC1(C#C)COCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 122.123 | 32.301 | -0.0041 | 2 | 0 |
1,410 | 8.22326 | 1.39293 | 1.24948 | 4.1242 | 51.87 | -0.2981 | -0.0634 | 0.2347 | 873.592 | 0.088306 | -360.529992 | -360.522703 | -360.521759 | -360.561849 | 24.692 | OC(CC#N)C=O | N#CCC(O)C=O | false | CCCC(C)CC | 99.089 | 22.3008 | -0.54012 | 3 | 1 | |
58,894 | 2.92878 | 1.18877 | 1.16402 | 1.2512 | 81.06 | -0.2434 | 0.08 | 0.3234 | 1,220.5803 | 0.195012 | -404.337268 | -404.328226 | -404.327281 | -404.370957 | 34.67 | CC(C)C12COCC1N2 | CC(C)C12COCC1N2 | true | CC(C)C12CCCC1C2 | C1OCC2NC12 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
69,183 | 2.20631 | 1.98699 | 1.27553 | 2.7917 | 67.44 | -0.2439 | -0.0275 | 0.2165 | 975.1186 | 0.11104 | -457.716049 | -457.708316 | -457.707372 | -457.748185 | 29.524 | OC12CC1C(=O)C21CO1 | O=C1C2CC2(O)C12CO2 | false | CC1C2CC2(C)C12CC2 | O=C1C2CC2C12CO2 | 126.111 | 26.7468 | -0.9109 | 3 | 1 |
2,013 | 5.36199 | 2.10073 | 2.00897 | 1.7381 | 64.35 | -0.2308 | 0.0933 | 0.3241 | 734.8427 | 0.148106 | -309.658574 | -309.651808 | -309.650863 | -309.689207 | 25.842 | CCC12CC(C1)O2 | CCC12CC(C1)O2 | true | CCC12CC(C1)C2 | C1C2CC1O2 | 98.145 | 27.129 | 1.3278 | 1 | 0 |
51,915 | 3.5833 | 0.62647 | 0.55378 | 4.7572 | 71.54 | -0.2545 | -0.031 | 0.2234 | 1,872.3826 | 0.109253 | -453.942466 | -453.932815 | -453.931871 | -453.979576 | 31.584 | O=CCN=COCC#N | N#CCOC=NCC=O | false | CCCCCCCCC | 126.115 | 30.988 | -0.24622 | 4 | 0 | |
10,733 | 2.57925 | 1.82489 | 1.38283 | 0.4245 | 70.78 | -0.2421 | 0.0704 | 0.3125 | 1,003.2558 | 0.174441 | -386.113725 | -386.104285 | -386.103341 | -386.147431 | 34.882 | COC1(CC1)C(C)O | COC1(C(C)O)CC1 | false | CCC1(C(C)C)CC1 | C1CC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
7,542 | 4.64606 | 1.02824 | 0.95344 | 1.1573 | 71.8 | -0.2568 | 0.0794 | 0.3362 | 1,287.3797 | 0.174081 | -386.125895 | -386.115996 | -386.115052 | -386.160915 | 34.997 | CC1OC1(C)CCO | CC1OC1(C)CCO | true | CCCC1(C)CC1C | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
45,620 | 3.77242 | 1.07087 | 0.89807 | 3.8506 | 80.47 | -0.206 | 0.004 | 0.21 | 1,300.2843 | 0.148475 | -401.987601 | -401.979444 | -401.978499 | -402.020658 | 31.248 | O=C1CC=C(N1)C1CC1 | O=C1CC=C(C2CC2)N1 | false | CC1CCC(C2CC2)C1 | O=C1CC=C(C2CC2)N1 | 123.155 | 33.5667 | 0.8002 | 1 | 1 |
11,691 | 5.49985 | 1.47309 | 1.31231 | 3.4182 | 66.5 | -0.2462 | -0.0087 | 0.2374 | 898.3426 | 0.094787 | -361.418361 | -361.411512 | -361.410568 | -361.449237 | 26.338 | O=C1NC2(CC12)C#C | C#CC12CC1C(=O)N2 | false | CCC12CC(C)C1C2 | O=C1NC2CC12 | 107.112 | 27.8137 | -0.4919 | 1 | 1 |
113,124 | 2.49866 | 1.18954 | 0.89837 | 4.5547 | 72.28 | -0.3263 | -0.0498 | 0.2765 | 1,286.0157 | 0.110557 | -416.802619 | -416.793531 | -416.792587 | -416.836986 | 31.719 | CCC1OC1(C#N)C#N | CCC1OC1(C#N)C#N | true | CCC1CC1(CC)CC | C1CO1 | 122.127 | 29.121 | 0.58116 | 3 | 0 |
19,119 | 2.72034 | 1.95764 | 1.38934 | 0.6663 | 78.02 | -0.235 | 0.052 | 0.287 | 958.8127 | 0.152667 | -310.608045 | -310.599971 | -310.599026 | -310.64032 | 31.252 | C#CC1(CC1)C1CC1 | C#CC1(C2CC2)CC1 | false | CCC1(C2CC2)CC1 | C1CC1C1CC1 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
69,509 | 2.45427 | 1.63775 | 1.3549 | 0.8024 | 75.32 | -0.2294 | 0.0736 | 0.303 | 1,038.9076 | 0.157391 | -422.976257 | -422.967327 | -422.966383 | -423.009014 | 34.849 | CC12CC1(O)C1(O)CC21 | CC12CC1(O)C1(O)CC21 | true | CC12CC1C1(C)CC21C | C1C2C1C1CC21 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
11,470 | 5.09512 | 1.11888 | 0.98504 | 1.608 | 78.48 | -0.2368 | 0.0833 | 0.3202 | 1,272.2633 | 0.200513 | -350.22589 | -350.216869 | -350.215925 | -350.259839 | 33.204 | CCC1COC(C)C1 | CCC1COC(C)C1 | true | CCC1CCC(C)C1 | C1CCOC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
55,112 | 3.58001 | 1.19463 | 1.06308 | 5.4288 | 72.39 | -0.2524 | 0.017 | 0.2693 | 1,152.2877 | 0.148612 | -439.079233 | -439.071234 | -439.07029 | -439.111947 | 30.869 | [O-]C(=O)C1CC2(C[NH2+]2)C1 | O=C([O-])C1CC2(C[NH2+]2)C1 | false | CC(C)C1CC2(CC2)C1 | C1CC2(C1)C[NH2+]2 | 127.143 | 27.2544 | -2.5379 | 2 | 1 |
124,353 | 2.84292 | 1.64096 | 1.04712 | 3.1982 | 67.4 | -0.2402 | -0.0517 | 0.1885 | 1,060.0597 | 0.100275 | -466.176615 | -466.168358 | -466.167414 | -466.20996 | 29.317 | CC(=O)N1N=NNC1=N | CC(=O)n1nn[nH]c1=N | false | CC(C)C1CCCC1C | N=c1[nH]nn[nH]1 | 127.107 | 26.5279 | -1.25423 | 5 | 2 |
102,971 | 2.30314 | 0.94533 | 0.72182 | 5.064 | 71.52 | -0.2529 | -0.0442 | 0.2086 | 1,542.2289 | 0.144634 | -476.238412 | -476.228068 | -476.227124 | -476.275725 | 34.572 | COC(CNC=O)C=O | COC(C=O)CNC=O | false | CCCCC(CC)CC | 131.131 | 30.9277 | -1.0537 | 3 | 1 | |
69,957 | 3.49781 | 1.43814 | 1.24527 | 1.9099 | 73.42 | -0.2432 | 0.0702 | 0.3134 | 1,038.5898 | 0.160596 | -422.998824 | -422.991293 | -422.990349 | -423.030612 | 30.359 | OC12CC1C1OCC1C2 | OC12CC3COC3C1C2 | false | CC12CC3CCC3C1C2 | C1OC2C1CC1CC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
88,637 | 3.41145 | 1.06743 | 0.97464 | 3.9424 | 75.96 | -0.2726 | 0.0106 | 0.2833 | 1,276.7432 | 0.15904 | -423.045672 | -423.037085 | -423.036141 | -423.07945 | 32.128 | CC1CC1C1CC(=O)O1 | CC1CC1C1CC(=O)O1 | true | CC1CC(C2CC2C)C1 | O=C1CC(C2CC2)O1 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
41,396 | 2.58744 | 2.01603 | 1.4028 | 1.5156 | 79.62 | -0.2339 | 0.0139 | 0.2478 | 966.8214 | 0.161507 | -385.873118 | -385.866111 | -385.865167 | -385.90441 | 28.618 | C1CC23OCC2C=CC13 | C1=CC2COC23CCC13 | false | C1CC2CCC23CCC13 | C1=CC2COC23CCC13 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
130,959 | 3.41562 | 1.11283 | 0.88881 | 1.7813 | 63.73 | -0.2365 | -0.0476 | 0.1889 | 1,218.455 | 0.101224 | -470.04594 | -470.037865 | -470.03692 | -470.079961 | 28.044 | O=CCN1C=NNC1=O | O=CCn1cn[nH]c1=O | false | CCCC1CCCC1C | O=c1[nH]cn[nH]1 | 127.103 | 28.9117 | -1.2297 | 4 | 1 |
96,625 | 3.81698 | 0.88282 | 0.72393 | 2.6825 | 79.21 | -0.245 | -0.0561 | 0.1889 | 1,522.9659 | 0.132335 | -417.996006 | -417.985702 | -417.984758 | -418.032166 | 36.34 | CN=C(N)C(=O)CC#C | C#CCC(=O)C(N)=NC | false | CCCC(C)C(C)CC | 124.143 | 36.0034 | -0.4342 | 2 | 1 | |
104,662 | 1.9953 | 1.2455 | 1.11232 | 1.7096 | 81.95 | -0.2438 | 0.0701 | 0.3139 | 1,302.2861 | 0.203301 | -425.406021 | -425.39496 | -425.394016 | -425.44181 | 40.556 | CCC1(CO)C(C)C1O | CCC1(CO)C(C)C1O | true | CCC1(CC)C(C)C1C | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
114,051 | 2.98875 | 1.24443 | 1.0505 | 1.7891 | 71.68 | -0.2304 | 0.0691 | 0.2995 | 1,193.1285 | 0.157582 | -460.111866 | -460.102711 | -460.101767 | -460.145411 | 34.547 | COC1CC2(O)C(O)C12 | COC1CC2(O)C(O)C12 | true | CCC1CC2(C)C(C)C12 | C1CC2CC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
116,714 | 4.00573 | 0.91888 | 0.8222 | 1.9798 | 75.96 | -0.2356 | 0.0216 | 0.2572 | 1,422.9606 | 0.146046 | -439.028537 | -439.019613 | -439.018669 | -439.063394 | 31.593 | COC=NC1CC2OC12 | COC=NC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
129,836 | 4.07047 | 0.95801 | 0.8172 | 5.1546 | 72.42 | -0.2198 | 0.0186 | 0.2384 | 1,339.786 | 0.114642 | -413.023215 | -413.014803 | -413.013858 | -413.057176 | 30.379 | NC1=CC(CC#N)=NN1 | N#CCc1cc(N)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 122.131 | 32.3171 | 0.05798 | 3 | 2 |
126,567 | 6.37072 | 0.78 | 0.70394 | 2.9899 | 72.43 | -0.2508 | -0.0046 | 0.2462 | 1,585.1781 | 0.135116 | -455.147094 | -455.138383 | -455.137439 | -455.181604 | 31.092 | CCCC1=NOC(=N)O1 | CCCc1noc(=N)o1 | false | CCCC1CCC(C)C1 | N=c1ocno1 | 128.131 | 28.6187 | 0.69957 | 4 | 1 |
110,088 | 2.0975 | 1.24565 | 0.96124 | 3.0847 | 70.89 | -0.2693 | -0.0471 | 0.2221 | 1,240.1926 | 0.122778 | -437.884724 | -437.875535 | -437.874591 | -437.919591 | 32.174 | OCC1C(C=O)C1C#N | N#CC1C(C=O)C1CO | false | CCC1C(CC)C1CC | C1CC1 | 125.127 | 29.2328 | -0.43662 | 3 | 1 |
54,736 | 4.27864 | 1.15899 | 1.05689 | 3.1771 | 73.05 | -0.2198 | 0.0364 | 0.2562 | 1,150.154 | 0.1363 | -417.955086 | -417.947376 | -417.946432 | -417.98755 | 30.419 | NC(=O)N1C2C3CC3C12 | NC(=O)N1C2C3CC3C21 | false | CC(C)C1C2C3CC3C12 | C1C2C1C1NC21 | 124.143 | 30.5954 | -0.2324 | 1 | 1 |
19,378 | 4.15593 | 1.72357 | 1.50061 | 1.606 | 63.87 | -0.2268 | 0.0539 | 0.2807 | 871.4949 | 0.129477 | -383.650441 | -383.643227 | -383.642283 | -383.681912 | 27.685 | OCC12OC1C1CC21 | OCC12OC1C1CC12 | false | CCC12CC1C1CC12 | C1C2C1C1OC21 | 112.128 | 26.2868 | -0.234 | 2 | 1 |
8,093 | 2.91437 | 1.98642 | 1.50453 | 3.2171 | 66.01 | -0.2369 | -0.0059 | 0.2311 | 881.3504 | 0.129078 | -383.731839 | -383.724117 | -383.723173 | -383.763584 | 29.243 | CC12CC(=O)C1C2O | CC12CC(=O)C1C2O | true | CC1CC2(C)C(C)C12 | O=C1CC2CC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
39,948 | 3.01193 | 1.37616 | 1.04532 | 1.536 | 89.42 | -0.2194 | 0.0116 | 0.231 | 1,189.393 | 0.173601 | -365.99452 | -365.986597 | -365.985653 | -366.027241 | 31.53 | C1NC11C=CCCC=C1 | C1=CC2(C=CCC1)CN2 | false | C1CCCC2(CC1)CC2 | C1=CC2(C=CCC1)CN2 | 121.183 | 38.2477 | 1.2346 | 1 | 1 |
84,711 | 2.78244 | 1.55606 | 1.13668 | 1.5984 | 82.42 | -0.2417 | 0.0201 | 0.2618 | 1,125.6688 | 0.185391 | -387.108138 | -387.10025 | -387.099306 | -387.140582 | 31.208 | CC1C=CC2COCC12 | CC1C=CC2COCC12 | true | CC1CCC2CCCC12 | C1=CC2COCC2C1 | 124.183 | 36.103 | 1.4549 | 1 | 0 |
120,788 | 2.31268 | 0.97967 | 0.78843 | 1.0333 | 88.17 | -0.2261 | 0.0394 | 0.2655 | 1,558.7194 | 0.191897 | -367.146625 | -367.136196 | -367.135252 | -367.182744 | 37.958 | CCCC1CN1CC#C | C#CCN1CC1CCC | false | CCCC1CC1CCC | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
129,115 | 5.027 | 1.34746 | 1.07015 | 3.3047 | 74.7 | -0.2122 | -0.0026 | 0.2096 | 1,051.3791 | 0.116336 | -413.016225 | -413.009167 | -413.008223 | -413.048092 | 26.771 | N=C1CN2N=CC=C2N1 | N=C1Cn2nccc2N1 | false | CC1CC2CCCC2C1 | N=C1Cn2nccc2N1 | 122.131 | 33.5764 | 0.28587 | 3 | 2 |
42,712 | 2.58588 | 2.08767 | 1.68533 | 1.4022 | 74.1 | -0.2375 | -0.005 | 0.2325 | 863.1793 | 0.125147 | -400.673809 | -400.667091 | -400.666147 | -400.704686 | 27.288 | O=C1C2C=CC11CCN21 | O=C1C2C=CC13CCN23 | false | CC1C2CCC13CCC23 | O=C1C2C=CC13CCN23 | 121.139 | 31.989 | -0.048 | 2 | 0 |
62,109 | 3.36456 | 0.72643 | 0.65299 | 3.9676 | 85.01 | -0.2358 | -0.012 | 0.2238 | 1,756.5022 | 0.191851 | -404.326589 | -404.316334 | -404.31539 | -404.363129 | 36.712 | CC(CCC=O)N1CC1 | CC(CCC=O)N1CC1 | true | CCCCC(C)C1CC1 | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
46,386 | 3.79009 | 0.89359 | 0.76815 | 2.5777 | 80.35 | -0.2394 | -0.0233 | 0.2161 | 1,495.9939 | 0.170632 | -403.126357 | -403.117441 | -403.116496 | -403.161009 | 33.036 | O=C1CNC1CC1CC1 | O=C1CNC1CC1CC1 | true | CC1CCC1CC1CC1 | O=C1CNC1CC1CC1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
103,092 | 2.30387 | 1.29277 | 1.04278 | 3.0633 | 73.18 | -0.2706 | 0.0134 | 0.284 | 1,210.7316 | 0.14529 | -439.083299 | -439.073314 | -439.07237 | -439.118176 | 35.767 | CC1C(C#N)C1(O)CO | CC1C(C#N)C1(O)CO | true | CCC1C(C)C1(C)CC | C1CC1 | 127.143 | 30.3026 | -0.50072 | 3 | 2 |
67,277 | 3.15049 | 1.917 | 1.78164 | 0.2619 | 77.77 | -0.1948 | 0.0672 | 0.2619 | 878.5551 | 0.161728 | -381.964639 | -381.958088 | -381.957144 | -381.995041 | 27.913 | CC12C3CN1C1CN3C21 | CC12C3CN1C1CN3C12 | false | CC12C3CC1C1CC3C12 | C1C2C3C4C(CN24)N13 | 122.171 | 33.181 | -0.4907 | 2 | 0 |
45,855 | 2.51375 | 1.7415 | 1.16584 | 3.7535 | 73.6 | -0.2455 | -0.0279 | 0.2176 | 1,049.1075 | 0.135874 | -421.832919 | -421.82509 | -421.824146 | -421.865968 | 29.609 | O=C1CC=CCC11CO1 | O=C1CC=CCC12CO2 | false | CC1CCCCC12CC2 | O=C1CC=CCC12CO2 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
100,355 | 1.85625 | 1.16388 | 0.8624 | 3.3486 | 82.69 | -0.2402 | -0.0173 | 0.2229 | 1,469.9238 | 0.201471 | -425.443738 | -425.432334 | -425.43139 | -425.480646 | 40.982 | CCC(O)(CC)CC=O | CCC(O)(CC)CC=O | true | CCCC(C)(CC)CC | 130.187 | 36.2128 | 1.1265 | 2 | 1 | |
66,796 | 3.46158 | 2.01122 | 2.0044 | 0.3462 | 73.19 | -0.197 | 0.029 | 0.2261 | 800.8738 | 0.13813 | -380.726366 | -380.720423 | -380.719479 | -380.756302 | 25.187 | CC12C3C4C5C(C1N35)N24 | CC12C3C4C5C(C1N53)N42 | false | CC12C3C4C5C3C1C5C42 | C12C3C4C5C(C1N35)N24 | 120.155 | 31.023 | -0.7399 | 2 | 0 |
83,902 | 2.57932 | 1.41444 | 1.20474 | 1.7616 | 86.22 | -0.2245 | 0.0451 | 0.2696 | 1,140.9135 | 0.170561 | -365.961364 | -365.95239 | -365.951446 | -365.994831 | 34.185 | CN1C2CCCC12C#C | C#CC12CCCC1N2C | false | CCC12CCCC1C2C | C1CC2NC2C1 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
16,251 | 2.83466 | 2.14454 | 1.47872 | 1.551 | 70.43 | -0.2355 | 0.0639 | 0.2994 | 904.9348 | 0.167494 | -365.046519 | -365.038946 | -365.038002 | -365.078876 | 29.575 | OC1CCCC11CN1 | OC1CCCC12CN2 | false | CC1CCCC12CC2 | C1CCC2(C1)CN2 | 113.16 | 30.5915 | -0.1268 | 2 | 2 |
91,104 | 3.2082 | 1.81461 | 1.40784 | 2.7532 | 71.58 | -0.2483 | -0.0273 | 0.221 | 922.1821 | 0.139213 | -417.960505 | -417.953928 | -417.952984 | -417.99118 | 27.117 | OC1CC2C3CN=C1N23 | OC1CC2C3CN=C1N32 | false | CC1CC2C3CCC1C32 | C1CC2C3CN=C1N23 | 124.143 | 32.3408 | -0.7841 | 3 | 1 |
21,741 | 3.94896 | 2.01581 | 1.33456 | 4.0905 | 62.06 | -0.2223 | -0.0828 | 0.1395 | 802.9995 | 0.060723 | -413.47313 | -413.466964 | -413.46602 | -413.503687 | 22.218 | O1C=CC2=C1ON=N2 | c1cc2nnoc2o1 | false | C1CC2CCCC2C1 | c1cc2nnoc2o1 | 110.072 | 24.07 | 0.8158 | 4 | 0 |
125,351 | 3.40155 | 1.78841 | 1.18077 | 3.3254 | 66.36 | -0.2422 | -0.0668 | 0.1754 | 952.8362 | 0.090437 | -448.889095 | -448.882358 | -448.881413 | -448.920343 | 25.016 | CC1=CN=C2ON=NN12 | Cc1cnc2onnn12 | false | CC1CCC2CCCC12 | c1cn2nnoc2n1 | 124.103 | 27.785 | 0.02572 | 5 | 0 |
108,028 | 3.9539 | 1.40476 | 1.28588 | 3.0242 | 73.67 | -0.222 | 0.0637 | 0.2857 | 1,013.5703 | 0.149131 | -401.881001 | -401.873799 | -401.872854 | -401.91266 | 28.811 | OCC12CC3C4C1C2N34 | OCC12CC3C4C1C2N34 | true | CCC12CC3C4C3C1C42 | C1C2C3C2N2C1C32 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
56,611 | 2.02801 | 1.38728 | 0.86837 | 2.4715 | 76.01 | -0.2705 | -0.0538 | 0.2168 | 1,276.8505 | 0.120444 | -400.733914 | -400.723919 | -400.722974 | -400.769859 | 34.441 | CC(C#N)C(C=O)C#C | C#CC(C=O)C(C)C#N | false | CCC(C)C(CC)CC | 121.139 | 33.164 | 0.59438 | 2 | 0 | |
131,490 | 3.96701 | 1.22814 | 1.06104 | 2.9066 | 67.66 | -0.2418 | -0.0353 | 0.2065 | 1,099.9242 | 0.114795 | -450.093541 | -450.086329 | -450.085385 | -450.125652 | 27.288 | OC1CC1C1=NNN=N1 | OC1CC1c1nn[nH]n1 | false | CC1CC1C1CCCC1 | C1CC1c1nn[nH]n1 | 126.119 | 27.5425 | -0.9521 | 4 | 2 |
55,992 | 3.65152 | 0.98319 | 0.82662 | 2.5873 | 67.29 | -0.2609 | 0.0153 | 0.2762 | 1,340.4888 | 0.125057 | -471.236411 | -471.22762 | -471.226676 | -471.271376 | 31.573 | NC(=O)NC1COC1=N | N=C1OCC1NC(N)=O | false | CC(C)CC1CCC1C | N=C1CCO1 | 129.119 | 30.1858 | -0.96923 | 3 | 3 |
56,645 | 2.90769 | 1.11467 | 0.94759 | 1.1625 | 84.84 | -0.2608 | 0.0302 | 0.291 | 1,330.4526 | 0.17902 | -387.043356 | -387.0328 | -387.031856 | -387.07841 | 39.377 | CC1CC1(C)C(O)C#C | C#CC(O)C1(C)CC1C | false | CCC(C)C1(C)CC1C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
14,500 | 3.80645 | 2.02538 | 1.55479 | 1.978 | 67.76 | -0.242 | 0.0259 | 0.2679 | 817.4227 | 0.118318 | -362.547047 | -362.539933 | -362.538989 | -362.577917 | 27.977 | OC1(C#C)C2CC1N2 | C#CC1(O)C2CC1N2 | false | CCC1(C)C2CC1C2 | C1C2CC1N2 | 109.128 | 29.1115 | -0.9052 | 2 | 2 |
27,230 | 3.44191 | 1.62068 | 1.11114 | 2.9532 | 79.38 | -0.1801 | -0.008 | 0.1721 | 1,037.1358 | 0.127989 | -396.97032 | -396.963229 | -396.962285 | -397.001626 | 28.019 | NC1=C2CC=CN2C=N1 | Nc1ncn2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cn2cncc2C1 | 121.143 | 35.6734 | 0.4921 | 3 | 1 |
38,034 | 3.61373 | 1.59028 | 1.27061 | 3.7244 | 75.5 | -0.2287 | 0.0214 | 0.2501 | 999.9747 | 0.151433 | -401.953024 | -401.946426 | -401.945482 | -401.983848 | 27.201 | C1C2N=C3OCCC3C12 | C1CC2C(=NC3CC32)O1 | false | C1CC2CC3CC3C2C1 | C1CC2C(=NC3CC32)O1 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
24,538 | 3.85961 | 1.69301 | 1.1768 | 2.074 | 86.21 | -0.1908 | -0.0598 | 0.131 | 977.1792 | 0.11605 | -383.538305 | -383.532148 | -383.531204 | -383.568568 | 25.545 | O1C=CC=C2C=CC=C12 | c1coc2cccc-2c1 | false | C1CCC2CCCC2C1 | c1coc2cccc-2c1 | 118.135 | 35.33 | 2.3844 | 1 | 0 |
17,110 | 4.58821 | 1.50501 | 1.43045 | 1.5022 | 74.56 | -0.2347 | 0.0947 | 0.3295 | 980.308 | 0.178852 | -348.989908 | -348.982635 | -348.981691 | -349.021345 | 28.895 | CCC1OC2CC1C2 | CCC1OC2CC1C2 | true | CCC1CC2CC1C2 | C1OC2CC1C2 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
100,029 | 2.40888 | 1.10532 | 0.96113 | 1.4027 | 88.94 | -0.261 | 0.0713 | 0.3323 | 1,403.8986 | 0.226731 | -389.476293 | -389.465161 | -389.464217 | -389.512406 | 41.838 | CC1CC1C(C)(C)CO | CC1CC1C(C)(C)CO | true | CCC(C)(C)C1CC1C | C1CC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
107,820 | 3.20958 | 1.4227 | 1.24032 | 1.722 | 80.52 | -0.2241 | 0.0812 | 0.3054 | 1,101.9319 | 0.183922 | -387.06502 | -387.057148 | -387.056204 | -387.097176 | 31.708 | CCC12CC3C(OC1)C23 | CCC12COC3C(C1)C32 | false | CCC12CCC3C(C1)C32 | C1OC2C3CC1C32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
64,318 | 2.53967 | 1.43592 | 1.17796 | 2.2085 | 82.62 | -0.2399 | 0.0193 | 0.2592 | 1,163.1441 | 0.194768 | -404.362531 | -404.353364 | -404.35242 | -404.396139 | 35.364 | CC1(C)CCN=COC1 | CC1(C)CCN=COC1 | true | CC1(C)CCCCCC1 | C1=NCCCCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
108,258 | 2.46083 | 1.39231 | 1.34933 | 1.9343 | 78.39 | -0.2369 | 0.0662 | 0.3031 | 1,128.5259 | 0.180507 | -424.19064 | -424.181208 | -424.180264 | -424.224856 | 35.006 | COC12CCC1(C)OC2 | COC12CCC1(C)OC2 | true | CCC12CCC1(C)CC2 | C1CC2OCC12 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
64,550 | 4.37833 | 1.10754 | 1.07503 | 2.8228 | 67.15 | -0.2618 | -0.0616 | 0.2003 | 1,106.6313 | 0.098971 | -473.787375 | -473.779626 | -473.778681 | -473.81983 | 28.944 | OC1(C=O)C2OC(=N)C12 | N=C1OC2C1C2(O)C=O | false | CCC1(C)C2CC(C)C21 | N=C1OC2CC12 | 127.099 | 27.1035 | -1.07773 | 4 | 2 |
64,080 | 3.40734 | 1.2104 | 1.0925 | 4.2395 | 75.17 | -0.2409 | -0.0398 | 0.2011 | 1,155.4884 | 0.147663 | -439.130807 | -439.122012 | -439.121068 | -439.163978 | 33.46 | CC1(O)CNC(=O)C=C1 | CC1(O)C=CC(=O)NC1 | false | CC1CCC(C)(C)CC1 | O=C1C=CCCN1 | 127.143 | 32.7735 | -0.5766 | 2 | 2 |
42,749 | 2.82269 | 1.62246 | 1.33715 | 5.3892 | 69.16 | -0.271 | -0.0334 | 0.2375 | 941.2343 | 0.089918 | -415.582767 | -415.575825 | -415.574881 | -415.614192 | 26.521 | O=C1C2NC1(C=C2)C#N | N#CC12C=CC(N1)C2=O | false | CCC12CCC(C1)C2C | O=C1C2C=CC1N2 | 120.111 | 29.4147 | -0.64052 | 3 | 1 |
112,199 | 2.48764 | 1.33047 | 0.97148 | 5.2435 | 73.04 | -0.2597 | -0.0011 | 0.2586 | 1,243.0393 | 0.147206 | -439.085004 | -439.076307 | -439.075363 | -439.118691 | 31.867 | CCC1OC(=O)C11CN1 | CCC1OC(=O)C12CN2 | false | CCC1CC(C)C12CC2 | O=C1OCC12CN2 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
6,593 | 6.09886 | 1.35453 | 1.3538 | 1.9095 | 73.17 | -0.2368 | 0.019 | 0.2558 | 960.7854 | 0.128257 | -346.510242 | -346.502673 | -346.501729 | -346.541593 | 29.445 | CC12CC(C1)(O2)C#C | C#CC12CC(C)(C1)O2 | false | CCC12CC(C)(C1)C2 | C1C2CC1O2 | 108.14 | 30.288 | 0.9411 | 1 | 0 |
38,799 | 3.1469 | 2.168 | 1.80624 | 0.714 | 68.74 | -0.2401 | 0.0648 | 0.3049 | 803.0009 | 0.139661 | -421.765901 | -421.760401 | -421.759457 | -421.795451 | 24.314 | C1C2OC3C2C2OC1C32 | C1C2OC3C2C2OC1C32 | true | C1C2CC3C2C2CC1C32 | C1C2OC3C2C2OC1C32 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
131,682 | 2.28183 | 1.49668 | 0.90895 | 5.4614 | 70.25 | -0.26 | -0.028 | 0.232 | 1,180.0111 | 0.102658 | -432.893315 | -432.885149 | -432.884204 | -432.927187 | 28.755 | OCC1=CNN=C1C#N | N#Cc1n[nH]cc1CO | false | CCC1CCCC1CC | c1cn[nH]c1 | 123.115 | 29.2255 | -0.22632 | 3 | 2 |
35,861 | 2.22261 | 1.70892 | 1.19257 | 2.3746 | 72.73 | -0.2591 | 0.0302 | 0.2893 | 1,065.9998 | 0.134998 | -421.766628 | -421.758417 | -421.757473 | -421.799954 | 30.953 | C#CC1OCCC11CO1 | C#CC1OCCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CO1)CO2 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
35,116 | 3.21387 | 1.42382 | 1.10861 | 5.362 | 73.84 | -0.2709 | -0.0039 | 0.267 | 1,072.7022 | 0.125847 | -400.75469 | -400.747273 | -400.746329 | -400.786925 | 28.158 | N#CC1C=CCC2OC12 | N#CC1C=CCC2OC12 | true | CCC1CCCC2CC12 | C1=CCC2OC2C1 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
70,765 | 3.96757 | 1.30926 | 1.11462 | 1.9063 | 80.71 | -0.2361 | 0.0324 | 0.2686 | 1,104.3587 | 0.133697 | -384.568951 | -384.560981 | -384.560036 | -384.601029 | 31.444 | CC12CC3(C#C)C1OC23 | C#CC12CC3(C)C1OC32 | false | CCC12CC3(C)C1CC32 | C1C2C3OC2C13 | 120.151 | 32.651 | 0.797 | 1 | 0 |
76,448 | 2.99808 | 0.97309 | 0.91186 | 3.9028 | 72.46 | -0.2308 | -0.0173 | 0.2135 | 1,359.3906 | 0.155213 | -460.15023 | -460.13992 | -460.138976 | -460.186133 | 36.686 | CC1C(O)C1(O)CC=O | CC1C(O)C1(O)CC=O | true | CCCC1(C)C(C)C1C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
83,156 | 2.74705 | 1.43144 | 1.21099 | 3.195 | 80.07 | -0.247 | 0.0316 | 0.2787 | 1,117.7995 | 0.172808 | -403.157884 | -403.149669 | -403.148724 | -403.190822 | 31.955 | CC1C2CCC(=N)OC12 | CC1C2CCC(=N)OC12 | true | CC1CCC2C(C)C2C1 | N=C1CCC2CC2O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
70,789 | 2.92459 | 1.66472 | 1.4199 | 1.5086 | 82.21 | -0.2342 | 0.095 | 0.3292 | 1,029.0311 | 0.182759 | -387.066077 | -387.058156 | -387.057212 | -387.097715 | 32.695 | CC12CC3(C)C(CC13)O2 | CC12CC3(C)C(CC13)O2 | true | CC12CC3CC1C3(C)C2 | C1C2OC3CC2C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
34,125 | 3.49469 | 1.47163 | 1.3829 | 4.744 | 76.43 | -0.2566 | 0.013 | 0.2696 | 973.1428 | 0.13946 | -380.84025 | -380.833714 | -380.83277 | -380.871054 | 27.019 | N#CC12CC3CC1C3N2 | N#CC12CC3CC1C3N2 | true | CCC12CC3CC1C3C2 | C1C2CC3C1NC23 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
16,462 | 3.10167 | 2.75337 | 1.79877 | 1.5931 | 74.76 | -0.2267 | 0.0926 | 0.3193 | 798.2364 | 0.167768 | -327.875043 | -327.868488 | -327.867544 | -327.905189 | 27.209 | CC12CCN3C1CC23 | CC12CCN3C1CC32 | false | CC12CCC3C1CC32 | C1CN2C3CC2C13 | 109.172 | 31.623 | 0.8529 | 1 | 0 |
123,189 | 9.80325 | 0.37928 | 0.37098 | 0.8702 | 97.15 | -0.2571 | 0.0593 | 0.3164 | 2,947.757 | 0.226434 | -352.340037 | -352.328347 | -352.327402 | -352.378132 | 41.46 | CCCCCCCC#C | C#CCCCCCCC | false | CCCCCCCCC | 124.227 | 42.209 | 2.9801 | 0 | 0 | |
21,678 | 5.66415 | 1.63415 | 1.27028 | 6.1574 | 60.44 | -0.2415 | -0.079 | 0.1625 | 869.4695 | 0.084663 | -414.665735 | -414.659191 | -414.658246 | -414.696384 | 24.704 | NC1=NOC(=O)C=C1 | Nc1ccc(=O)on1 | false | CC1CCC(C)CC1 | O=c1cccno1 | 112.088 | 27.1854 | -0.383 | 4 | 1 |
86,003 | 2.14878 | 1.33722 | 1.16855 | 2.2595 | 76.56 | -0.2277 | -0.0337 | 0.194 | 1,199.6945 | 0.167631 | -440.269635 | -440.259635 | -440.258691 | -440.304479 | 36.41 | CC1N(C)CC1(O)C=O | CC1N(C)CC1(O)C=O | true | CCC1(C)CC(C)C1C | C1CNC1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
122,301 | 4.79545 | 0.73371 | 0.70411 | 0.7761 | 87.29 | -0.2398 | 0.092 | 0.3318 | 1,738.822 | 0.204819 | -388.258692 | -388.248971 | -388.248027 | -388.29419 | 36.069 | CCCOC12CC1CC2 | CCCOC12CCC1C2 | false | CCCCC12CCC1C2 | C1CC2CC12 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
51,641 | 3.62413 | 1.11065 | 1.069 | 2.9162 | 73.37 | -0.2527 | 0.0222 | 0.2749 | 1,195.5777 | 0.148548 | -439.075319 | -439.067358 | -439.066414 | -439.108578 | 29.93 | N=COC1CC2CC2O1 | N=COC1CC2CC2O1 | true | CCCC1CC2CC2C1 | C1CC2CC2O1 | 127.143 | 31.2537 | 0.74497 | 3 | 1 |
106,993 | 2.69207 | 1.35298 | 1.10305 | 3.2155 | 73.35 | -0.2359 | 0.0097 | 0.2456 | 1,159.6066 | 0.146718 | -439.070825 | -439.061676 | -439.060732 | -439.105144 | 32.903 | CN1C2CC2(CO)C1=O | CN1C(=O)C2(CO)CC12 | false | CCC12CC1C(C)C2C | O=C1NC2CC12 | 127.143 | 30.6938 | -0.7906 | 2 | 1 |
115,680 | 2.45628 | 1.23066 | 1.02456 | 5.4199 | 75.32 | -0.2551 | 0.0178 | 0.2728 | 1,260.2185 | 0.172085 | -440.305164 | -440.296266 | -440.295322 | -440.33908 | 33.217 | CCC1[NH2+]CC1C([O-])=O | CCC1[NH2+]CC1C(=O)[O-] | false | CCC1CCC1C(C)C | C1C[NH2+]C1 | 129.159 | 29.3684 | -2.2919 | 2 | 1 |
27,167 | 2.91708 | 1.45087 | 1.0263 | 1.8351 | 75.52 | -0.1946 | 0.0192 | 0.2137 | 1,137.0575 | 0.137985 | -417.996807 | -417.988655 | -417.987711 | -418.030418 | 30.554 | NC1=C(OC=C1)C1CN1 | Nc1ccoc1C1CN1 | false | CC1CCCC1C1CC1 | c1coc(C2CN2)c1 | 124.143 | 33.8641 | 0.5061 | 3 | 2 |
69,313 | 2.88762 | 1.32884 | 1.26329 | 1.5493 | 87.49 | -0.2263 | 0.0187 | 0.245 | 1,165.2484 | 0.193572 | -367.208661 | -367.19953 | -367.198586 | -367.241512 | 36.382 | CC12NC1C(C)(C)C=C2 | CC1(C)C=CC2(C)NC12 | false | CC1(C)CCC2(C)CC12 | C1=CC2NC2C1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
33,644 | 3.20726 | 1.50196 | 1.40606 | 4.3163 | 78.38 | -0.247 | -0.0158 | 0.2312 | 966.8251 | 0.12694 | -363.601674 | -363.595045 | -363.594101 | -363.632597 | 26.92 | N#CC12C3CC1C=CC23 | N#CC12C3C=CC1C2C3 | false | CCC12C3CCC1C2C3 | C1=CC2C3CC1C23 | 117.151 | 32.273 | 1.33208 | 1 | 0 |
100,021 | 2.45183 | 1.22352 | 1.14972 | 1.7587 | 80.91 | -0.258 | 0.0776 | 0.3356 | 1,259.2393 | 0.2027 | -425.42034 | -425.409816 | -425.408872 | -425.45513 | 40.141 | CCC(C)(O)C1(C)CO1 | CCC(C)(O)C1(C)CO1 | true | CCC(C)(C)C1(C)CC1 | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
25,298 | 4.5469 | 1.09167 | 0.88031 | 5.4165 | 71.52 | -0.2476 | -0.1017 | 0.1459 | 1,202.2971 | 0.09011 | -452.799239 | -452.791706 | -452.790762 | -452.832151 | 26.483 | O=CC(=O)C1=NC=CN1 | O=CC(=O)c1ncc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 124.099 | 28.9822 | -0.2087 | 3 | 1 |
101,994 | 3.29337 | 0.7139 | 0.60414 | 2.4682 | 86.16 | -0.2469 | -0.0457 | 0.2012 | 1,735.756 | 0.108546 | -420.569232 | -420.559254 | -420.558309 | -420.60525 | 34.364 | OCC(C=O)C#CC#C | C#CC#CC(C=O)CO | false | CCCCC(CC)CC | 122.123 | 33.2488 | -0.5696 | 2 | 1 | |
43,488 | 2.36252 | 1.98926 | 1.20136 | 3.5302 | 66.44 | -0.2502 | -0.0191 | 0.2311 | 985.3128 | 0.114975 | -453.966442 | -453.959408 | -453.958464 | -453.998302 | 26.712 | N=C1OC(=O)C2NCC12 | N=C1OC(=O)C2NCC12 | true | CC1CC(C)C2CCC12 | N=C1OC(=O)C2NCC12 | 126.115 | 29.0994 | -0.89153 | 4 | 2 |
95,131 | 2.49221 | 1.55514 | 1.14842 | 4.7199 | 72.36 | -0.2396 | -0.0312 | 0.2085 | 1,089.596 | 0.147375 | -439.06825 | -439.059845 | -439.058901 | -439.101386 | 31.547 | OC1CCN2CC12C=O | O=CC12CN1CCC2O | false | CCC12CC1CCC2C | C1CC2CN2C1 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
66,689 | 2.55797 | 1.98812 | 1.62347 | 1.1165 | 74.43 | -0.2129 | 0.0697 | 0.2826 | 913.5091 | 0.148095 | -401.857013 | -401.849674 | -401.84873 | -401.888264 | 29.818 | CC12C3N4C1CC4C23O | CC12C3CC4N3C1C42O | false | CC12C3CC4C3C1C42C | C1C2C3C4C1N2C34 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
118,731 | 3.00091 | 0.93335 | 0.83097 | 1.5159 | 76.84 | -0.2603 | 0.0281 | 0.2883 | 1,446.0493 | 0.169394 | -440.289412 | -440.279729 | -440.278785 | -440.324331 | 35.748 | CC1(CCO)CC(=N)O1 | CC1(CCO)CC(=N)O1 | true | CCCC1(C)CC(C)C1 | N=C1CCO1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
105,209 | 1.9804 | 1.48103 | 1.09087 | 2.4094 | 80.4 | -0.2336 | -0.0112 | 0.2225 | 1,242.3133 | 0.178723 | -424.230545 | -424.219975 | -424.219031 | -424.266124 | 37.922 | COC1(CC1C)C(C)=O | COC1(C(C)=O)CC1C | false | CCC1(C(C)C)CC1C | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
936 | 5.90331 | 2.75259 | 1.89923 | 1.565 | 61.2 | -0.2443 | -0.0361 | 0.2082 | 651.2143 | 0.103946 | -303.560907 | -303.554892 | -303.553948 | -303.591796 | 21.333 | CC1=NC=CC=N1 | Cc1ncccn1 | false | CC1CCCCC1 | c1cncnc1 | 94.117 | 26.769 | 0.78502 | 2 | 0 |
12,000 | 3.30379 | 2.00995 | 1.77155 | 1.1429 | 72.34 | -0.2328 | 0.0128 | 0.2455 | 838.8866 | 0.153685 | -347.800444 | -347.79292 | -347.791976 | -347.831525 | 30.055 | CC1(O)C=CC2CC12 | CC1(O)C=CC2CC21 | false | CC1(C)CCC2CC21 | C1=CC2CC2C1 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
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