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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,342 | 4.31165 | 3.22976 | 2.20725 | 1.706 | 55.48 | -0.2389 | 0.0752 | 0.3142 | 618.1807 | 0.12736 | -345.627545 | -345.62183 | -345.620885 | -345.656926 | 22.233 | C1C2COCOC12 | C1OCC2CC2O1 | false | C1CCC2CC2C1 | C1OCC2CC2O1 | 100.117 | 23.799 | 0.3792 | 2 | 0 |
90,329 | 2.86852 | 1.80183 | 1.70107 | 3.211 | 74.87 | -0.2459 | -0.0217 | 0.2241 | 904.2663 | 0.149408 | -401.894961 | -401.888103 | -401.887159 | -401.925816 | 28.333 | CC1OC2=NCC3C1C23 | CC1OC2=NCC3C2C13 | false | CC1CC2CCC3C1C23 | C1N=C2OCC3C1C23 | 123.155 | 33.319 | 0.6794 | 2 | 0 |
73,088 | 2.41255 | 1.84145 | 1.35584 | 2.0622 | 75.97 | -0.2466 | 0.0055 | 0.2521 | 1,013.0391 | 0.159603 | -423.011181 | -423.003211 | -423.002267 | -423.043629 | 30.97 | CC12COC1C=CCO2 | CC12COC1C=CCO2 | true | CC12CCCCC1CC2 | C1=CC2OCC2OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
129,876 | 3.88299 | 1.01302 | 0.83489 | 2.358 | 78.19 | -0.195 | 0.0229 | 0.218 | 1,335.9791 | 0.124825 | -396.899563 | -396.890876 | -396.889932 | -396.933774 | 31.779 | NC1=CN(CC#C)N=C1 | C#CCn1cc(N)cn1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 121.143 | 35.4724 | 0.0985 | 3 | 1 |
54,098 | 2.72561 | 1.46357 | 1.3246 | 3.3326 | 78.96 | -0.2363 | 0.0354 | 0.2716 | 1,071.589 | 0.170985 | -403.130022 | -403.121115 | -403.120171 | -403.163733 | 34.137 | CC1(C2CC1C2)C(N)=O | CC1(C(N)=O)C2CC1C2 | false | CC(C)C1(C)C2CC1C2 | C1C2CC1C2 | 125.171 | 33.5154 | 0.5178 | 1 | 1 |
14,083 | 3.76815 | 1.69071 | 1.41791 | 3.4547 | 67.67 | -0.2456 | 0.0148 | 0.2603 | 915.4962 | 0.130289 | -379.879379 | -379.871879 | -379.870934 | -379.911091 | 27.827 | CN1CC11COC1=N | CN1CC12COC2=N | false | CC1CCC12CC2C | N=C1OCC12CN2 | 112.132 | 29.0397 | -0.32193 | 3 | 1 |
39,832 | 2.85316 | 1.79428 | 1.3983 | 1.0326 | 74.33 | -0.2329 | 0.0583 | 0.2912 | 961.0169 | 0.149063 | -401.877937 | -401.871 | -401.870056 | -401.909092 | 28.559 | C1C2C1C1(CO1)C1CN21 | C1C2C1C1(CO1)C1CN21 | true | C1C2C3CC3C3(CC3)C12 | C1C2C1C1(CO1)C1CN21 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
92,171 | 2.22145 | 2.02781 | 1.5045 | 1.4504 | 73.72 | -0.2427 | 0.0731 | 0.3158 | 957.4577 | 0.16044 | -422.996896 | -422.989251 | -422.988307 | -423.028425 | 31.453 | OC1CC2CC3C2C13O | OC1CC2CC3C2C13O | true | CC1CC2CC3C2C13C | C1CC2C3CC1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
69,606 | 3.27756 | 1.22281 | 1.16034 | 4.5751 | 81.64 | -0.2297 | 0.0174 | 0.2471 | 1,140.2066 | 0.147545 | -364.766282 | -364.758245 | -364.757301 | -364.798558 | 31.631 | CC12CC1C1(CC21)C#N | CC12CC1C1(C#N)CC21 | false | CCC12CC1C1(C)CC12 | C1C2C1C1CC21 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
76,187 | 2.00605 | 1.32991 | 1.12353 | 3.2943 | 88.02 | -0.24 | -0.0119 | 0.2281 | 1,277.9244 | 0.202116 | -388.305247 | -388.29417 | -388.293226 | -388.340873 | 40.448 | CC1C(C)(C)C1(C)C=O | CC1C(C)(C)C1(C)C=O | true | CCC1(C)C(C)C1(C)C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
86,482 | 2.19215 | 1.34876 | 0.9793 | 2.141 | 83.09 | -0.2501 | -0.0295 | 0.2206 | 1,267.6224 | 0.156275 | -385.860856 | -385.851301 | -385.850357 | -385.895411 | 35.326 | CC1CC(C1)(C=O)C#C | C#CC1(C=O)CC(C)C1 | false | CCC1(CC)CC(C)C1 | C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
128,952 | 7.80165 | 0.79236 | 0.72255 | 1.7085 | 62.06 | -0.267 | -0.0601 | 0.2068 | 1,403.5333 | 0.076815 | -468.765821 | -468.758196 | -468.757252 | -468.799544 | 25.998 | N#CCOC1=CON=N1 | N#CCOc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 125.087 | 25.406 | -0.02802 | 5 | 0 |
109,100 | 3.13978 | 1.25525 | 0.95883 | 5.8153 | 79.7 | -0.2253 | -0.0762 | 0.1491 | 1,228.506 | 0.136134 | -418.047702 | -418.038857 | -418.037913 | -418.081617 | 32.128 | CCC1=CNC(=N)C1=O | CCC1=CNC(=N)C1=O | true | CCC1CCC(C)C1C | N=C1NC=CC1=O | 124.143 | 34.2434 | 0.42987 | 2 | 2 |
113,234 | 2.99985 | 1.07238 | 0.95649 | 2.6274 | 72.16 | -0.2485 | 0.0613 | 0.3098 | 1,292.8584 | 0.157701 | -460.113885 | -460.104653 | -460.103709 | -460.148475 | 34.381 | OCC1CC1(O)C1CO1 | OCC1CC1(O)C1CO1 | true | CCC1CC1(C)C1CC1 | C1CC1C1CO1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
121,945 | 3.68597 | 0.64086 | 0.575 | 0.9448 | 90.74 | -0.2493 | 0.0888 | 0.3382 | 2,026.7587 | 0.227019 | -389.47201 | -389.460907 | -389.459962 | -389.509222 | 39.793 | COCCC(C)C1CC1 | COCCC(C)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
23,278 | 2.83539 | 1.4969 | 1.13938 | 2.5155 | 67.92 | -0.2532 | -0.0178 | 0.2355 | 1,055.7204 | 0.124063 | -474.962701 | -474.954799 | -474.953855 | -474.995284 | 30.29 | ON=C1C2OC2CC1O | ON=C1C(O)CC2OC12 | false | CCC1C(C)CC2CC21 | N=C1CCC2OC12 | 129.115 | 28.5063 | -0.6514 | 4 | 2 |
59,408 | 2.88442 | 1.01451 | 0.98212 | 4.3965 | 85.25 | -0.2316 | 0.0367 | 0.2683 | 1,352.4638 | 0.180871 | -383.264868 | -383.254702 | -383.253758 | -383.299596 | 37.313 | CN(C)C1CC1(C)C#N | CN(C)C1CC1(C)C#N | true | CCC1(C)CC1C(C)C | C1CC1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
24,965 | 5.10315 | 1.33418 | 1.06465 | 4.9026 | 65.33 | -0.2158 | -0.035 | 0.1808 | 1,030.7372 | 0.090375 | -456.607042 | -456.600569 | -456.599625 | -456.638114 | 24.862 | O=C1OC2=C(O1)C=CC2 | O=c1oc2c(o1)CC=C2 | false | CC1CC2CCCC2C1 | O=c1oc2c(o1)CC=C2 | 124.095 | 29.982 | 0.8021 | 3 | 0 |
46,223 | 2.8456 | 1.35189 | 1.0752 | 3.5327 | 74.17 | -0.254 | 0.0009 | 0.2549 | 1,113.8891 | 0.111668 | -416.728489 | -416.720413 | -416.719468 | -416.761359 | 30.194 | N=C1OCC11NC1C#C | C#CC1NC12COC2=N | false | CCC1CC12CCC2C | N=C1OCC12CN2 | 122.127 | 32.1664 | -0.66233 | 3 | 2 |
91,033 | 2.08932 | 1.95874 | 1.60412 | 2.764 | 73.65 | -0.2423 | 0.0686 | 0.3109 | 966.1457 | 0.158915 | -422.966737 | -422.958919 | -422.957975 | -422.998457 | 31.7 | CC12C3OC3C1CC2O | CC12C(O)CC1C1OC12 | false | CC1CC2C3CC3C12C | C1CC2C1C1OC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
80,554 | 2.80136 | 1.27792 | 1.15647 | 1.297 | 83.72 | -0.2322 | 0.0169 | 0.2491 | 1,180.1902 | 0.183791 | -387.088288 | -387.07971 | -387.078765 | -387.121207 | 33.917 | CC1C2CC(O)C=CC12 | CC1C2C=CC(O)CC12 | false | CC1CCC2C(C)C2C1 | C1=CC2CC2CC1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
18,772 | 4.03705 | 2.37724 | 2.08708 | 1.9172 | 70.38 | -0.2158 | 0.0844 | 0.3003 | 732.7244 | 0.143876 | -326.63963 | -326.633555 | -326.632611 | -326.669381 | 25.042 | CC12C3C1N1C3CC21 | CC12C3C4CC1N4C32 | false | CC12C3CC4C3C1C42 | C1C2C3C4C1N2C34 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
12,649 | 3.30981 | 1.98846 | 1.29823 | 5.5077 | 67.67 | -0.2377 | -0.0517 | 0.186 | 923.2727 | 0.131472 | -379.954631 | -379.94692 | -379.945976 | -379.986765 | 28.407 | CC1CNC(=N)C1=O | CC1CNC(=N)C1=O | true | CC1CCC(C)C1C | N=C1NCCC1=O | 112.132 | 29.9004 | -0.22793 | 2 | 2 |
20,520 | 4.91653 | 1.60773 | 1.22061 | 4.2601 | 65.17 | -0.2421 | -0.0363 | 0.2057 | 932.0142 | 0.108474 | -378.76844 | -378.761248 | -378.760304 | -378.800381 | 25.777 | CC(=O)C1=NNC=C1 | CC(=O)c1cc[nH]n1 | false | CC(C)C1CCCC1 | c1cn[nH]c1 | 110.116 | 28.5922 | 0.6123 | 2 | 1 |
68,081 | 2.50408 | 1.66728 | 1.22109 | 1.5877 | 77.99 | -0.244 | 0.0705 | 0.3145 | 1,088.0817 | 0.182753 | -424.220573 | -424.212099 | -424.211155 | -424.252811 | 34.106 | CC12CC(O)(C1)COC2 | CC12COCC(O)(C1)C2 | false | CC12CCCC(C)(C1)C2 | C1OCC2CC1C2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
95,067 | 2.70516 | 1.48518 | 1.18125 | 1.3142 | 84.67 | -0.2359 | 0.0798 | 0.3157 | 1,157.9968 | 0.208366 | -388.286834 | -388.278737 | -388.277793 | -388.318853 | 33.406 | CC1COC2CC(C2)C1 | CC1COC2CC(C1)C2 | false | CC1CCC2CC(C1)C2 | C1COC2CC(C1)C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
95,521 | 2.54524 | 1.61289 | 1.2747 | 2.6653 | 77.37 | -0.2413 | 0.0028 | 0.2441 | 1,060.1302 | 0.159262 | -423.009684 | -423.001553 | -423.000609 | -423.042048 | 31.785 | CC1OCC=CC11CO1 | CC1OCC=CC12CO2 | false | CC1CCCCC12CC2 | C1=CC2(COC1)CO2 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
70,345 | 2.73182 | 1.86988 | 1.54603 | 0.3185 | 77.62 | -0.2078 | 0.0883 | 0.2961 | 953.6805 | 0.172717 | -403.088503 | -403.081259 | -403.080315 | -403.119494 | 30.651 | CC12CC1OC1CN2C1 | CC12CC1OC1CN2C1 | true | CC12CC1CC1CC2C1 | C1C2OC3CN(C3)C12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
105,780 | 2.17299 | 1.46733 | 1.11849 | 2.2997 | 78.31 | -0.2376 | -0.0262 | 0.2113 | 1,203.2363 | 0.181342 | -424.250549 | -424.240976 | -424.240031 | -424.28577 | 34.782 | CCC1(CCCO1)C=O | CCC1(C=O)CCCO1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
93,712 | 2.52985 | 1.19367 | 1.1154 | 4.7899 | 82.51 | -0.2474 | 0.0363 | 0.2837 | 1,251.9251 | 0.183266 | -383.299296 | -383.289899 | -383.288955 | -383.333733 | 35.471 | CC1CCC(C)(N1)C#N | CC1CCC(C)(C#N)N1 | false | CCC1(C)CCC(C)C1 | C1CCNC1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
80,977 | 2.27851 | 1.71578 | 1.58049 | 1.5629 | 82.47 | -0.2361 | 0.0106 | 0.2467 | 1,016.6533 | 0.184 | -387.096485 | -387.088463 | -387.087519 | -387.128173 | 33.248 | CC12CC(CC=C1)C2O | CC12C=CCC(C1)C2O | false | CC1C2CCCC1(C)C2 | C1=CC2CC(C1)C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
77,627 | 2.17668 | 1.4375 | 1.27874 | 3.2449 | 78.41 | -0.2562 | 0.0116 | 0.2677 | 1,116.3829 | 0.146501 | -401.934586 | -401.925643 | -401.924699 | -401.967947 | 33.102 | CC1C2(C)OCC12C#N | CC1C2(C#N)COC12C | false | CCC12CCC1(C)C2C | C1OC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
65,748 | 2.8554 | 1.21159 | 1.10429 | 1.4074 | 73.14 | -0.2495 | -0.0346 | 0.2149 | 1,166.1407 | 0.14586 | -439.122137 | -439.11289 | -439.111946 | -439.156463 | 33.555 | CC1(CCC1=O)NC=O | CC1(NC=O)CCC1=O | false | CCCC1(C)CCC1C | O=C1CCC1 | 127.143 | 31.8457 | -0.146 | 2 | 1 |
71,052 | 2.45545 | 2.16687 | 1.33099 | 2.7311 | 81.1 | -0.2312 | -0.0367 | 0.1945 | 989.612 | 0.158658 | -381.981855 | -381.973733 | -381.972788 | -382.014021 | 31.867 | CC12CC3=NCC1(C)N23 | CC12CN=C3CC1(C)N32 | false | CC12CCC3CC1(C)C32 | C1N=C2CC3C1N23 | 122.171 | 35.568 | 0.6352 | 2 | 0 |
48,958 | 3.22332 | 1.63234 | 1.39564 | 1.1758 | 75.63 | -0.2272 | -0.035 | 0.1922 | 960.4569 | 0.149718 | -401.895443 | -401.888531 | -401.887587 | -401.926903 | 27.723 | O=CC12CN3CC1CC23 | O=CC12CN3CC1CC32 | false | CCC12CC3CC1CC32 | C1C2CN3CC2C13 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
129,415 | 5.06086 | 1.04683 | 0.86895 | 2.0033 | 67.31 | -0.2265 | -0.0294 | 0.1971 | 1,232.0959 | 0.103177 | -466.198699 | -466.190967 | -466.190023 | -466.231554 | 28.567 | NC(=N)NC1=NOC=N1 | N=C(N)Nc1ncon1 | false | CC(C)CC1CCCC1 | c1ncon1 | 127.107 | 29.8348 | -0.62503 | 4 | 3 |
6,571 | 3.56145 | 1.67018 | 1.44576 | 1.1243 | 74.87 | -0.2461 | 0.0821 | 0.3282 | 963.7709 | 0.175615 | -348.980105 | -348.971709 | -348.970765 | -349.011952 | 33.309 | CC1(C)CC2(O)CC12 | CC1(C)CC2(O)CC12 | true | CC1(C)CC2(C)CC12 | C1CC2CC12 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
25,885 | 4.24679 | 1.10103 | 0.87807 | 4.4054 | 70.33 | -0.212 | -0.011 | 0.201 | 1,242.8984 | 0.114787 | -450.17208 | -450.163894 | -450.16295 | -450.205107 | 31.021 | NC(=N)C1=COC(N)=N1 | N=C(N)c1coc(N)n1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 126.119 | 31.9315 | -0.45913 | 4 | 3 |
85,305 | 2.45336 | 1.83576 | 1.31997 | 5.0095 | 71.64 | -0.2414 | 0.0118 | 0.2532 | 1,004.1278 | 0.149816 | -439.099653 | -439.092215 | -439.091271 | -439.131409 | 29.403 | CC1OC(=O)C2CC1N2 | CC1OC(=O)C2CC1N2 | true | CC1CC(C)C2CC1C2 | O=C1OCC2CC1N2 | 127.143 | 30.8827 | -0.3378 | 3 | 1 |
130,705 | 5.32437 | 1.05379 | 0.92424 | 3.7823 | 68.42 | -0.2134 | 0.0264 | 0.2399 | 1,210.6325 | 0.11472 | -450.137841 | -450.130122 | -450.129178 | -450.170648 | 28.415 | O=C1NN=C(N1)N1CC1 | O=c1[nH]nc(N2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | O=c1[nH]nc(N2CC2)[nH]1 | 126.119 | 31.4214 | -1.082 | 3 | 2 |
67,772 | 3.21094 | 1.6671 | 1.3484 | 2.4808 | 69.35 | -0.2226 | -0.0177 | 0.205 | 930.5277 | 0.112551 | -420.607892 | -420.601025 | -420.60008 | -420.638806 | 28.025 | OC12C=CC3C1C2C3=O | O=C1C2C=CC3(O)C1C23 | false | CC1C2CCC3(C)C1C23 | O=C1C2C=CC3C1C23 | 122.123 | 29.5668 | -0.2678 | 2 | 1 |
81,069 | 2.75266 | 1.40808 | 1.14353 | 0.7179 | 75.55 | -0.2386 | 0.0641 | 0.3026 | 1,132.495 | 0.158046 | -422.931325 | -422.922992 | -422.922047 | -422.964994 | 31.57 | CC1C2CC1(O2)C1CO1 | CC1C2CC1(C1CO1)O2 | false | CC1C2CC1(C1CC1)C2 | C1OC1C12CC(C1)O2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
93,954 | 3.97438 | 0.94513 | 0.82473 | 1.511 | 78.98 | -0.2473 | 0.0808 | 0.3281 | 1,444.2967 | 0.18259 | -424.212176 | -424.203181 | -424.202237 | -424.246861 | 33.198 | CC1COC(C1)C1CO1 | CC1COC(C2CO2)C1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CO2)C1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
74,920 | 2.76787 | 1.49435 | 1.32576 | 0.437 | 88.1 | -0.2089 | 0.0277 | 0.2366 | 1,105.8106 | 0.18333 | -349.943204 | -349.935056 | -349.934111 | -349.975314 | 32.84 | CC1=CC2CC3C1C23C | CC1=CC2CC3C1C23C | true | CC1CC2CC3C1C23C | C1=CC2C3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
131,984 | 4.77339 | 1.08872 | 0.88741 | 3.5584 | 68 | -0.2316 | -0.0917 | 0.1399 | 1,192.9313 | 0.090714 | -485.999857 | -485.992351 | -485.991406 | -486.032098 | 27.671 | NC1=NNC(=C1)N(=O)=O | Nc1cc([N+](=O)[O-])[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 128.091 | 29.6545 | -0.0999 | 4 | 2 |
60,763 | 4.20399 | 0.81672 | 0.70672 | 2.3597 | 74.16 | -0.2544 | -0.0314 | 0.223 | 1,532.7837 | 0.133736 | -455.182291 | -455.172366 | -455.171422 | -455.219278 | 33.457 | CN(C=N)C(=O)CC=O | CN(C=N)C(=O)CC=O | true | CCCC(C)C(C)CC | 128.131 | 32.2347 | -0.35913 | 3 | 1 | |
65,454 | 4.06457 | 0.78028 | 0.74518 | 3.5854 | 72.05 | -0.2592 | -0.0339 | 0.2253 | 1,490.0495 | 0.121523 | -437.884206 | -437.874904 | -437.87396 | -437.919278 | 32.786 | OC1(CC1CC=O)C#N | N#CC1(O)CC1CC=O | false | CCCC1CC1(C)CC | C1CC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
133,601 | 2.66773 | 1.38383 | 1.11356 | 3.618 | 51.61 | -0.2644 | -0.0453 | 0.2191 | 1,038.9298 | 0.084971 | -584.239223 | -584.231251 | -584.230307 | -584.272853 | 28.27 | FC(F)(F)C1NCC1=O | O=C1CNC1C(F)(F)F | false | CC1CCC1C(C)(C)C | O=C1CNC1 | 139.076 | 22.8527 | 0.0896 | 2 | 1 |
76,626 | 2.22478 | 1.44188 | 1.15317 | 1.0863 | 89.8 | -0.1996 | 0.0794 | 0.279 | 1,237.8343 | 0.21548 | -368.368195 | -368.35801 | -368.357066 | -368.402651 | 39.315 | CC1C(C)N1C1(C)CC1 | CC1C(C)N1C1(C)CC1 | true | CC1C(C)C1C1(C)CC1 | C1CC1N1CC1 | 125.215 | 38.402 | 1.6315 | 1 | 0 |
71,455 | 4.14633 | 1.40073 | 1.25672 | 2.4899 | 69.16 | -0.242 | 0.0235 | 0.2655 | 989.6332 | 0.125644 | -437.861664 | -437.854696 | -437.853751 | -437.892769 | 28.164 | OC12CC3C1C2OC3=N | N=C1OC2C3C1CC23O | false | CC1CC2C3C1CC23C | N=C1OC2C3CC1C32 | 125.127 | 29.1465 | -0.25673 | 3 | 2 |
128,377 | 2.78077 | 1.57952 | 1.01371 | 0.8435 | 73.48 | -0.2314 | -0.0439 | 0.1875 | 1,110.8409 | 0.113787 | -450.114341 | -450.106145 | -450.105201 | -450.147805 | 29.279 | CNC1=NOC=NC1=N | CNc1nocnc1=N | false | CCC1CCCCC1C | N=c1cnocn1 | 126.119 | 29.6994 | -0.40923 | 5 | 2 |
17,430 | 2.78008 | 2.7423 | 1.96455 | 2.0806 | 63 | -0.2369 | 0.0794 | 0.3162 | 750.8297 | 0.130292 | -383.68057 | -383.673832 | -383.672888 | -383.711015 | 26.995 | CC12OC3C(C13)C2O | CC12OC3C(C1O)C32 | false | CC1C2C3CC1(C)C32 | C1C2OC3C1C23 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
38,629 | 3.50666 | 1.99545 | 1.68673 | 1.3056 | 69.98 | -0.2429 | 0.0661 | 0.3091 | 828.4527 | 0.139194 | -421.749509 | -421.743837 | -421.742893 | -421.779153 | 25.025 | C1C2OC34COC(C13)C24 | C1C2OC34COC(C13)C24 | true | C1CC23CC4CC2C1C43 | C1C2OC34COC(C13)C24 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
132,995 | 3.77123 | 1.09686 | 0.85426 | 4.7225 | 79.96 | -0.1926 | -0.0129 | 0.1796 | 1,279.3687 | 0.124325 | -442.062481 | -442.054248 | -442.053304 | -442.095423 | 30.621 | CN=C1C=CNC(F)=C1 | CN=c1cc[nH]c(F)c1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]cc1 | 126.134 | 32.2377 | 0.6843 | 1 | 1 |
37,645 | 3.26979 | 2.37181 | 2.10755 | 1.1635 | 71.57 | -0.2141 | 0.0533 | 0.2674 | 747.7544 | 0.140772 | -380.776947 | -380.771821 | -380.770877 | -380.806055 | 23.279 | C1C2C3C4C5C(C2N15)N34 | C1C2C3C4C(C5C2N45)N13 | false | C1C2C3C1C1C4C2C3C14 | C1C2C3C4C(C5C2N45)N13 | 120.155 | 30.975 | -0.8824 | 2 | 0 |
120,475 | 3.32395 | 0.93114 | 0.84503 | 2.7412 | 79.12 | -0.222 | 0.0616 | 0.2836 | 1,443.5747 | 0.193346 | -441.450426 | -441.44043 | -441.439486 | -441.485514 | 37.1 | CC1C(O)CN1CCO | CC1C(O)CN1CCO | true | CCCC1CC(C)C1C | C1CNC1 | 131.175 | 34.1276 | -0.9563 | 3 | 2 |
5,344 | 6.05518 | 1.60913 | 1.27129 | 0.0381 | 73.11 | -0.2552 | -0.0642 | 0.191 | 877.5856 | 0.085425 | -340.395788 | -340.389546 | -340.388602 | -340.426167 | 23.373 | C#CC1=NC=CN=C1 | C#Cc1cnccn1 | false | CCC1CCCCC1 | c1cnccn1 | 104.112 | 29.967 | 0.4579 | 2 | 0 |
48,770 | 3.09764 | 1.31229 | 1.05487 | 2.6548 | 69.79 | -0.246 | -0.0392 | 0.2068 | 1,112.9917 | 0.123397 | -437.895126 | -437.887343 | -437.886399 | -437.927864 | 29.218 | O=CC12CN1CC(=O)C2 | O=CC12CC(=O)CN1C2 | false | CCC12CC(C)CC1C2 | O=C1CC2CN2C1 | 125.127 | 29.992 | -0.7875 | 3 | 0 |
127,717 | 3.37867 | 1.31332 | 0.9571 | 7.2215 | 75.44 | -0.2671 | -0.0268 | 0.2402 | 1,165.2036 | 0.113042 | -413.014536 | -413.005985 | -413.005041 | -413.048076 | 29.754 | CN1N=NC(C#N)=C1C | Cc1c(C#N)nnn1C | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 122.131 | 30.455 | -0.0048 | 4 | 0 |
6,017 | 2.56352 | 1.73126 | 1.38266 | 4.4962 | 74.64 | -0.2584 | 0.031 | 0.2893 | 1,016.8878 | 0.175299 | -345.202239 | -345.192368 | -345.191424 | -345.236034 | 36.526 | CC(C)C(C)(N)C#N | CC(C)C(C)(N)C#N | true | CCC(C)(C)C(C)C | 112.176 | 33.0434 | 0.88338 | 2 | 1 | |
93,369 | 2.71537 | 1.60186 | 1.22229 | 4.9763 | 71.41 | -0.2515 | -0.0023 | 0.2492 | 1,048.7843 | 0.149353 | -439.097205 | -439.08931 | -439.088366 | -439.129774 | 30.232 | CC1COC(=O)C2NC12 | CC1COC(=O)C2NC12 | true | CC1CCC(C)C2CC12 | O=C1OCCC2NC12 | 127.143 | 30.8347 | -0.4803 | 3 | 1 |
4,447 | 3.60802 | 1.95897 | 1.28092 | 5.226 | 53.51 | -0.2102 | 0.038 | 0.2482 | 864.9687 | 0.084719 | -451.838037 | -451.830983 | -451.830039 | -451.869106 | 26.194 | NC1=C(N)OC(=O)O1 | Nc1oc(=O)oc1N | false | CC1CC(C)C(C)C1 | O=c1occo1 | 116.076 | 26.0688 | -0.6028 | 5 | 2 |
38,113 | 3.0365 | 2.01913 | 1.43856 | 1.5948 | 73.29 | -0.226 | -0.0072 | 0.2188 | 889.5295 | 0.127322 | -400.754478 | -400.748233 | -400.747289 | -400.784841 | 25.825 | C1C2C=CC3OC=NC123 | C1=CC2OC=NC23CC13 | false | C1CC2CCC3CC23C1 | C1=CC2OC=NC23CC13 | 121.139 | 33.343 | 0.742 | 2 | 0 |
72,552 | 2.37385 | 2.00063 | 1.50753 | 4.0431 | 71.32 | -0.2296 | 0.0213 | 0.2509 | 942.5631 | 0.149521 | -439.129841 | -439.122352 | -439.121408 | -439.16134 | 30.038 | CC12CC(CO1)NC2=O | CC12CC(CO1)NC2=O | true | CC1CC2CCC1(C)C2 | O=C1NC2COC1C2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
120,769 | 2.92894 | 0.96367 | 0.82079 | 2.0826 | 79.74 | -0.2341 | 0.0676 | 0.3017 | 1,480.8788 | 0.183051 | -420.334818 | -420.325305 | -420.32436 | -420.370281 | 34.267 | COCC1NC1C1CN1 | COCC1NC1C1CN1 | true | CCCC1CC1C1CC1 | C1NC1C1CN1 | 128.175 | 34.3784 | -1.055 | 3 | 2 |
15,485 | 3.76533 | 1.87313 | 1.2607 | 6.7586 | 63.1 | -0.2439 | -0.074 | 0.1699 | 887.9499 | 0.095701 | -398.651897 | -398.644748 | -398.643804 | -398.683811 | 25.167 | O=CC1=CCNC1=O | O=CC1=CCNC1=O | true | CCC1CCCC1C | O=C1C=CCN1 | 111.1 | 27.1567 | -0.7585 | 2 | 1 |
40,247 | 2.71963 | 1.60011 | 1.22138 | 1.3324 | 82.28 | -0.2167 | 0.08 | 0.2967 | 1,089.0067 | 0.185673 | -383.225541 | -383.217837 | -383.216893 | -383.25753 | 31.391 | C1NC11CCCN2CC12 | C1CN2CC2C2(C1)CN2 | false | C1CC2CC2C2(C1)CC2 | C1CN2CC2C2(C1)CN2 | 124.187 | 35.3287 | -0.1936 | 2 | 1 |
126,938 | 6.31779 | 0.79826 | 0.71835 | 3.6036 | 76.31 | -0.1899 | 0.0525 | 0.2424 | 1,570.6213 | 0.149822 | -431.478551 | -431.469294 | -431.46835 | -431.5129 | 33.663 | CCNC1=NC(N)=NN1 | CCNc1nc(N)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 127.151 | 34.9588 | -0.1813 | 4 | 3 |
6,355 | 5.06157 | 1.13003 | 0.97275 | 3.3303 | 59.28 | -0.2481 | -0.0049 | 0.2432 | 1,159.1958 | 0.117694 | -437.007339 | -436.998618 | -436.997674 | -437.041777 | 29.925 | COC(=O)CC(N)=O | COC(=O)CC(N)=O | true | CCC(C)CC(C)C | 117.104 | 25.8274 | -0.9652 | 3 | 1 | |
47,145 | 3.34678 | 1.34201 | 1.02902 | 4.6903 | 73.15 | -0.2486 | -0.0321 | 0.2165 | 1,129.6907 | 0.125281 | -437.907897 | -437.900081 | -437.899137 | -437.940709 | 28.903 | O=C1NCC=C1C1CO1 | O=C1NCC=C1C1CO1 | true | CC1CCCC1C1CC1 | O=C1NCC=C1C1CO1 | 125.127 | 30.8327 | -0.5586 | 2 | 1 |
20,767 | 3.55749 | 1.92493 | 1.25882 | 1.3157 | 62.26 | -0.284 | -0.0498 | 0.2341 | 877.9955 | 0.084386 | -377.539077 | -377.532196 | -377.531252 | -377.57048 | 24.313 | CC1=NOC=C1C#N | Cc1nocc1C#N | false | CCC1CCCC1C | c1cnoc1 | 108.1 | 25.955 | 0.8547 | 3 | 0 |
46,124 | 5.55025 | 0.9047 | 0.80474 | 1.2209 | 62.73 | -0.2928 | -0.0156 | 0.2771 | 1,314.4053 | 0.100809 | -473.871795 | -473.863849 | -473.862905 | -473.905409 | 27.771 | O=C1COC(CC#N)O1 | N#CCC1OCC(=O)O1 | false | CCCC1CCC(C)C1 | O=C1COCO1 | 127.099 | 26.062 | -0.20042 | 4 | 0 |
47,837 | 2.29738 | 1.8673 | 1.20746 | 1.5512 | 75.71 | -0.241 | -0.005 | 0.236 | 1,042.5945 | 0.150284 | -435.272663 | -435.264772 | -435.263827 | -435.304925 | 30.618 | N=C1NC=NCCCO1 | N=C1NC=NCCCO1 | true | CC1CCCCCCC1 | N=C1NC=NCCCO1 | 127.147 | 34.7904 | -0.04063 | 3 | 2 |
93,889 | 2.20068 | 1.4788 | 1.10401 | 4.7975 | 71.58 | -0.2326 | -0.0087 | 0.2239 | 1,152.4705 | 0.158534 | -460.172295 | -460.163052 | -460.162107 | -460.207086 | 33.984 | OC1CCC(O)C1C=O | O=CC1C(O)CCC1O | false | CCC1C(C)CCC1C | C1CCCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
123,959 | 3.48919 | 1.62465 | 1.15165 | 5.4285 | 66.28 | -0.2615 | -0.0373 | 0.2242 | 996.6979 | 0.115358 | -453.915018 | -453.908496 | -453.907552 | -453.94604 | 25.476 | C1COC2=NON=C2C1 | C1COc2nonc2C1 | false | C1CCC2CCCC2C1 | C1COc2nonc2C1 | 126.115 | 28.114 | 0.3946 | 4 | 0 |
127,328 | 3.03058 | 1.47835 | 1.00602 | 4.3342 | 82.8 | -0.2189 | -0.0353 | 0.1836 | 1,161.0849 | 0.137214 | -414.207906 | -414.199416 | -414.198472 | -414.241282 | 30.969 | CN1C=NC(=N)C(C)=N1 | Cc1nn(C)cnc1=N | false | CC1CCC(C)C(C)C1 | N=c1cn[nH]cn1 | 124.147 | 31.5947 | -0.39701 | 4 | 1 |
110,785 | 2.69395 | 1.57563 | 1.32073 | 4.6225 | 64.25 | -0.2512 | 0.0438 | 0.2949 | 1,002.9021 | 0.124866 | -475.03163 | -475.023795 | -475.022851 | -475.064342 | 28.974 | COC1C2NC(=O)OC12 | COC1C2NC(=O)OC21 | false | CCC1C2CC(C)CC12 | O=C1NC2CC2O1 | 129.115 | 27.9897 | -0.508 | 3 | 1 |
120,592 | 3.94864 | 0.76813 | 0.72673 | 5.0818 | 78.59 | -0.249 | 0.0247 | 0.2737 | 1,602.1385 | 0.157724 | -419.180253 | -419.170067 | -419.169122 | -419.216031 | 35.792 | COCC1CC1(N)C#N | COCC1CC1(N)C#N | true | CCCC1CC1(C)CC | C1CC1 | 126.159 | 32.5144 | -0.12622 | 3 | 1 |
117,654 | 2.78184 | 1.01929 | 0.91473 | 2.939 | 77.8 | -0.2476 | 0.0561 | 0.3037 | 1,401.8476 | 0.202557 | -462.562858 | -462.551661 | -462.550717 | -462.598606 | 42.061 | CC(O)C(C)(O)CCO | CC(O)C(C)(O)CCO | true | CCCC(C)(C)C(C)C | 134.175 | 34.0074 | -0.4994 | 3 | 3 | |
76,080 | 2.23781 | 1.39701 | 1.22625 | 4.4852 | 66.64 | -0.2535 | -0.003 | 0.2504 | 1,073.5136 | 0.112143 | -453.970585 | -453.961697 | -453.960753 | -454.004664 | 32.178 | NC(=O)C1C(O)C1C#N | N#CC1C(O)C1C(N)=O | false | CCC1C(C)C1C(C)C | C1CC1 | 126.115 | 27.7942 | -1.39782 | 3 | 2 |
113,574 | 4.32467 | 0.94242 | 0.86339 | 2.3818 | 82.6 | -0.2266 | 0.0112 | 0.2378 | 1,380.9432 | 0.172222 | -403.132192 | -403.123535 | -403.122591 | -403.166129 | 32.837 | OCC1NC11CCC=C1 | OCC1NC12C=CCC2 | false | CCC1CC12CCCC2 | C1=CC2(CC1)CN2 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
74,567 | 2.8313 | 1.18605 | 1.05891 | 3.5899 | 82.83 | -0.2241 | -0.0166 | 0.2075 | 1,224.075 | 0.159156 | -385.905803 | -385.897422 | -385.896477 | -385.938885 | 31.881 | CC1=CC2C(C1)C2C=O | CC1=CC2C(C=O)C2C1 | false | CCC1C2CC(C)CC12 | C1=CC2CC2C1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
127,830 | 4.63782 | 1.07078 | 0.87559 | 4.7037 | 71.79 | -0.2374 | -0.0373 | 0.2001 | 1,261.8178 | 0.113998 | -446.291576 | -446.283301 | -446.282356 | -446.324931 | 29.665 | CN=C(N)C1=NNN=N1 | CN=C(N)c1nn[nH]n1 | false | CCC(C)C1CCCC1 | c1nn[nH]n1 | 126.123 | 30.8261 | -1.4652 | 4 | 2 |
57,457 | 2.90923 | 1.3341 | 1.21524 | 2.9162 | 77.37 | -0.249 | 0.071 | 0.3201 | 1,138.2468 | 0.180709 | -424.193881 | -424.184851 | -424.183907 | -424.227021 | 35.652 | CC(C)(O)C1CC2OC12 | CC(C)(O)C1CC2OC21 | false | CC(C)(C)C1CC2CC21 | C1CC2OC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
102,200 | 2.98511 | 0.8711 | 0.76416 | 3.2857 | 79.67 | -0.3288 | 0.0044 | 0.3332 | 1,492.4206 | 0.158318 | -382.110237 | -382.100096 | -382.099152 | -382.14697 | 35.285 | CCC(CC#N)CC#N | CCC(CC#N)CC#N | true | CCCC(CC)CCC | 122.171 | 34.241 | 1.83996 | 2 | 0 | |
114,227 | 4.65878 | 0.90789 | 0.83048 | 2.2477 | 82.21 | -0.2238 | 0.0214 | 0.2452 | 1,412.6851 | 0.17177 | -403.125661 | -403.116969 | -403.116024 | -403.159351 | 33.169 | OCC1CC2(CN2)C=C1 | OCC1C=CC2(CN2)C1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CN2 | 125.171 | 35.0665 | -0.1032 | 2 | 2 |
102,369 | 1.91894 | 1.38399 | 1.17443 | 1.8778 | 76.01 | -0.2321 | -0.0427 | 0.1894 | 1,214.4202 | 0.166966 | -440.288168 | -440.277394 | -440.27645 | -440.324023 | 37.677 | CCC(NC)(C=O)C=O | CCC(C=O)(C=O)NC | false | CCC(CC)(CC)CC | 129.159 | 34.2097 | -0.2476 | 3 | 1 | |
90,405 | 2.19059 | 1.47162 | 1.27401 | 1.1456 | 85.86 | -0.2347 | 0.071 | 0.3057 | 1,180.9369 | 0.203561 | -388.266945 | -388.256799 | -388.255855 | -388.300878 | 39.12 | CC1CC2C(C)(C)C12O | CC1CC2C(C)(C)C12O | true | CC1CC2C(C)(C)C12C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
61,113 | 2.49463 | 1.16722 | 1.00138 | 2.5179 | 80.68 | -0.2494 | -0.028 | 0.2214 | 1,244.7738 | 0.130485 | -384.627975 | -384.617711 | -384.616767 | -384.663273 | 36.889 | CC(CC#C)(C=O)C#C | C#CCC(C)(C#C)C=O | false | CCCC(C)(CC)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
92,102 | 2.62567 | 1.65142 | 1.37959 | 1.222 | 81.71 | -0.2419 | 0.0773 | 0.3191 | 1,047.0922 | 0.18408 | -387.076263 | -387.068288 | -387.067344 | -387.108163 | 32.592 | CC12CC3CC(O)C1C23 | CC12CC3CC(O)C1C32 | false | CC1CC2CC3(C)C1C23 | C1CC2C3CC1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
78,934 | 2.61444 | 1.97341 | 1.50533 | 1.6962 | 81.17 | -0.2102 | 0.0824 | 0.2926 | 968.0941 | 0.171518 | -365.927213 | -365.919619 | -365.918674 | -365.958749 | 30.877 | CC1C2C3C4C(N13)C24C | CC1C2C3C4C(N13)C24C | true | CC1C2C3C1C1(C)C2C31 | C1C2C3C4C2N1C34 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
112,470 | 3.53898 | 1.04336 | 0.83512 | 3.1001 | 75.44 | -0.2155 | -0.0025 | 0.213 | 1,331.8846 | 0.148833 | -439.129759 | -439.121164 | -439.12022 | -439.163256 | 32.161 | OCC1CC(=O)NC=C1 | O=C1CC(CO)C=CN1 | false | CCC1CCCC(C)C1 | O=C1CCC=CN1 | 127.143 | 32.4755 | -0.3715 | 2 | 2 |
30,580 | 6.86743 | 0.65473 | 0.61778 | 3.3906 | 84.68 | -0.215 | -0.0169 | 0.1982 | 1,741.1155 | 0.113607 | -416.807332 | -416.798792 | -416.797848 | -416.84228 | 29.892 | OCC#CC1=NC=CN1 | OCC#Cc1ncc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 122.127 | 32.5515 | -0.2465 | 2 | 2 |
133,779 | 3.07652 | 1.05749 | 0.96119 | 1.3425 | 62.27 | -0.245 | 0.0832 | 0.3282 | 1,255.1754 | 0.131497 | -549.488022 | -549.479069 | -549.478125 | -549.522422 | 32.416 | CCN1CC1C(F)(F)F | CCN1CC1C(F)(F)F | true | CCC1CC1C(C)(C)C | C1CN1 | 139.12 | 27.09 | 1.2528 | 1 | 0 |
69,532 | 2.90522 | 1.50399 | 1.35237 | 0.1453 | 89.07 | -0.2399 | 0.0967 | 0.3365 | 1,102.8328 | 0.207044 | -351.130777 | -351.122586 | -351.121642 | -351.162608 | 34.392 | CC12CC1C1(C)CC2C1 | CC12CC(C1)C1(C)CC21 | false | CC12CC(C1)C1(C)CC21 | C1C2CC1C1CC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
79,040 | 3.56913 | 1.65232 | 1.39406 | 1.3117 | 78.79 | -0.2282 | 0.0859 | 0.3141 | 979.706 | 0.160481 | -385.793159 | -385.786307 | -385.785363 | -385.823999 | 28.655 | CC1C2C3C4COC13C24 | CC1C2C3C4COC13C42 | false | CC1C2C3C4CCC13C42 | C1OC23CC4C2C1C43 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
103,535 | 2.54769 | 1.44931 | 1.16531 | 2.813 | 69.82 | -0.239 | -0.0284 | 0.2106 | 1,093.4213 | 0.134424 | -458.977459 | -458.968616 | -458.967671 | -459.011209 | 32.832 | OCC1(O)C=CCC1=O | O=C1CC=CC1(O)CO | false | CCC1(C)CCCC1C | O=C1CC=CC1 | 128.127 | 30.7996 | -0.7612 | 3 | 2 |
119,074 | 2.59798 | 1.00191 | 0.8245 | 0.5453 | 81.42 | -0.245 | 0.0714 | 0.3164 | 1,489.9757 | 0.204405 | -425.396944 | -425.38644 | -425.385496 | -425.433513 | 37.784 | CCC1(CCO)COC1 | CCC1(CCO)COC1 | true | CCCC1(CC)CCC1 | C1COC1 | 130.187 | 35.2458 | 0.7954 | 2 | 1 |
81,812 | 2.17583 | 1.65987 | 1.16295 | 4.0883 | 76.29 | -0.271 | 0.0223 | 0.2933 | 1,102.8734 | 0.147071 | -401.938587 | -401.929812 | -401.928868 | -401.971851 | 32.978 | CC12CC1C(O)C2C#N | CC12CC1C(O)C2C#N | true | CCC1C(C)C2CC12C | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
101,659 | 2.06826 | 0.96461 | 0.8725 | 2.0374 | 83.42 | -0.2417 | -0.029 | 0.2127 | 1,540.1167 | 0.201082 | -425.441568 | -425.430098 | -425.429154 | -425.479187 | 40.322 | CCC(C)OC(C)C=O | CCC(C)OC(C)C=O | true | CCC(C)CC(C)CC | 130.187 | 36.364 | 1.3889 | 2 | 0 |
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