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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
37,826 | 2.99652 | 1.98997 | 1.72629 | 1.7875 | 71.16 | -0.2281 | 0.0705 | 0.2986 | 853.3377 | 0.137029 | -421.713066 | -421.70667 | -421.705726 | -421.743507 | 26.743 | C1C2C3OC22CCOC132 | C1CC23OC4C2CC43O1 | false | C1CC23CC4C2CC43C1 | C1CC23OC4C2CC43O1 | 124.139 | 29.011 | 0.3166 | 2 | 0 |
129,379 | 4.07242 | 1.29057 | 0.98625 | 2.3489 | 68.72 | -0.2602 | -0.1098 | 0.1504 | 1,092.5062 | 0.089558 | -445.054589 | -445.046997 | -445.046053 | -445.087324 | 27.7 | NC(=N)C1=CN=NN=N1 | N=C(N)c1cnnnn1 | false | CC(C)C1CCCCC1 | c1cnnnn1 | 124.107 | 28.6381 | -1.44933 | 5 | 2 |
125,241 | 3.05714 | 1.42131 | 0.97747 | 6.6401 | 72.21 | -0.2379 | -0.0707 | 0.1671 | 1,138.5343 | 0.112583 | -453.96241 | -453.954384 | -453.953439 | -453.994839 | 30.386 | CC1=CC(=O)ON=C1N | Cc1cc(=O)onc1N | false | CC1CCC(C)C(C)C1 | O=c1cccno1 | 126.115 | 31.9224 | -0.07458 | 4 | 1 |
34,320 | 2.33669 | 1.83255 | 1.33036 | 2.4064 | 79.72 | -0.2294 | 0.0159 | 0.2453 | 1,003.5501 | 0.137283 | -380.812152 | -380.804481 | -380.803537 | -380.844053 | 30.283 | C#CC12CNC1=NCC2 | C#CC12CCN=C1NC2 | false | CCC12CCCC1CC2 | C1CC2CNC2=N1 | 120.155 | 36.1877 | 0.0114 | 2 | 1 |
92,065 | 2.93307 | 1.45754 | 1.05206 | 3.6739 | 79.16 | -0.2275 | 0.036 | 0.2635 | 1,163.2784 | 0.172961 | -403.179522 | -403.171144 | -403.170199 | -403.212555 | 31.987 | CN1CC2CC2CC1=O | CN1CC2CC2CC1=O | true | CC1CC2CC2CC1C | O=C1CC2CC2CN1 | 125.171 | 33.851 | 0.4846 | 1 | 0 |
117,387 | 5.31466 | 0.65989 | 0.618 | 3.3459 | 76.91 | -0.2594 | 0.0288 | 0.2881 | 1,815.3379 | 0.169263 | -440.267273 | -440.25729 | -440.256346 | -440.303657 | 35.555 | OCCC(=N)OC1CC1 | N=C(CCO)OC1CC1 | false | CCCC(C)CC1CC1 | C1CC1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
51,122 | 3.58656 | 1.14337 | 1.01201 | 2.3701 | 68.67 | -0.2307 | -0.0348 | 0.1959 | 1,166.5953 | 0.121962 | -437.782615 | -437.77471 | -437.773765 | -437.816335 | 29.349 | O=CCC12OC1C1NC21 | O=CCC12OC1C1NC12 | false | CCCC12CC1C1CC12 | N1C2C1C1OC21 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
123,745 | 5.03087 | 1.01108 | 0.97172 | 4.7391 | 78.06 | -0.2545 | 0.0021 | 0.2566 | 1,254.5041 | 0.150474 | -398.11874 | -398.111283 | -398.110338 | -398.151543 | 28.174 | C1CC(C1)N1C=CN=N1 | c1cn(C2CCC2)nn1 | false | C1CCC(C2CCC2)C1 | c1cn(C2CCC2)nn1 | 123.159 | 32.91 | 1.0031 | 3 | 0 |
74,585 | 4.1243 | 1.4034 | 1.25996 | 1.2086 | 71.89 | -0.218 | 0.0002 | 0.2183 | 1,017.7699 | 0.136319 | -417.956803 | -417.949277 | -417.948333 | -417.988348 | 29.824 | CC1=NC2C3N1CC23O | CC1=NC2C3N1CC23O | true | CC1CC2C3C1CC23C | C1=NC2C3CN1C32 | 124.143 | 32.3408 | -0.7841 | 3 | 1 |
8,939 | 3.48056 | 1.19658 | 0.95642 | 3.0391 | 72.07 | -0.2444 | -0.0152 | 0.2292 | 1,250.2458 | 0.173746 | -386.15582 | -386.145729 | -386.144785 | -386.191081 | 35.499 | CCC(O)C(C)C=O | CCC(O)C(C)C=O | true | CCC(C)C(C)CC | 116.16 | 31.5258 | 0.5923 | 2 | 1 | |
94,773 | 3.75998 | 1.1337 | 0.9963 | 2.7657 | 76.76 | -0.2558 | -0.0345 | 0.2213 | 1,230.8279 | 0.158728 | -423.041857 | -423.033382 | -423.032437 | -423.074936 | 32.028 | CC1CCC2(OC12)C=O | CC1CCC2(C=O)OC12 | false | CCC12CCC(C)C1C2 | C1CC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
66,029 | 2.80627 | 1.24204 | 1.12198 | 4.4536 | 79.39 | -0.249 | 0.0052 | 0.2542 | 1,146.6461 | 0.134805 | -380.828505 | -380.819438 | -380.818494 | -380.862237 | 33.581 | CC1(NCC1C#N)C#C | C#CC1(C)NCC1C#N | false | CCC1CCC1(C)CC | C1CNC1 | 120.155 | 34.3437 | 0.12128 | 2 | 1 |
131,255 | 3.12515 | 1.31881 | 1.05061 | 4.4849 | 64.24 | -0.2521 | -0.013 | 0.2391 | 1,082.084 | 0.089937 | -448.920219 | -448.912356 | -448.911412 | -448.953622 | 27.65 | OC1=CN=NN1CC#N | N#CCn1nncc1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 124.103 | 27.2998 | -0.49272 | 5 | 1 |
53,020 | 4.89514 | 0.95125 | 0.90733 | 1.8045 | 82.72 | -0.2308 | 0.0241 | 0.2549 | 1,342.2316 | 0.134835 | -384.59611 | -384.587982 | -384.587038 | -384.630248 | 30.3 | CC#CC12CC3C(O1)C23 | CC#CC12CC3C(O1)C32 | false | CCCC12CC3C(C1)C32 | C1C2OC3C1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
31,532 | 3.27475 | 1.11675 | 0.85653 | 1.7919 | 82.29 | -0.1701 | 0.0458 | 0.216 | 1,374.4679 | 0.159138 | -419.232482 | -419.222707 | -419.221763 | -419.267212 | 35.491 | CNC1=CC(C)=C(N)O1 | CNc1cc(C)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 126.159 | 37.4041 | 1.21192 | 3 | 2 |
38,764 | 2.40597 | 2.25243 | 1.84422 | 2.3351 | 72.82 | -0.2433 | 0.0802 | 0.3235 | 861.1397 | 0.163449 | -423.028095 | -423.021848 | -423.020903 | -423.058328 | 26.841 | C1C2OC3COC1CC23 | C1OC2CC3OC1C3C2 | false | C1CC2CC3CC1CC23 | C1OC2CC3OC1C3C2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
64,284 | 2.49046 | 1.60735 | 1.30508 | 1.6611 | 84.02 | -0.2413 | 0.0764 | 0.3177 | 1,109.7151 | 0.206724 | -388.299286 | -388.290518 | -388.289574 | -388.332097 | 34.798 | CC1(C)CCC2COC12 | CC1(C)CCC2COC21 | false | CC1(C)CCC2CCC21 | C1CC2COC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
8,474 | 3.0031 | 2.13473 | 1.60507 | 4.1646 | 58.31 | -0.2616 | 0.0001 | 0.2618 | 820.361 | 0.105323 | -419.672324 | -419.664826 | -419.663882 | -419.703803 | 27.805 | CC12CC1(O)C(=O)O2 | CC12CC1(O)C(=O)O2 | true | CC1CC2(C)CC12C | O=C1OC2CC12 | 114.1 | 24.0638 | -0.5633 | 3 | 1 |
82,199 | 2.62158 | 1.83008 | 1.38591 | 3.458 | 69.98 | -0.2374 | 0.0629 | 0.3004 | 975.1726 | 0.148142 | -439.042214 | -439.034441 | -439.033497 | -439.074032 | 30.968 | CC12OC1C1NC1C2O | CC12OC1C1NC1C2O | true | CC1C2CC2C2CC12C | C1C2NC2C2OC12 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
126,841 | 3.08437 | 1.29904 | 0.9931 | 3.1085 | 71.48 | -0.2221 | 0.0161 | 0.2382 | 1,198.8719 | 0.136832 | -451.323741 | -451.314716 | -451.313772 | -451.358082 | 32.501 | CCN1N=NC(N)=C1O | CCn1nnc(N)c1O | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 128.135 | 31.7732 | -0.4142 | 5 | 2 |
88,757 | 3.87068 | 1.06037 | 0.93372 | 1.4051 | 79.46 | -0.2321 | 0.0713 | 0.3035 | 1,311.5655 | 0.171041 | -403.074932 | -403.066451 | -403.065507 | -403.108754 | 32.327 | CC1NC1C1OC2CC12 | CC1NC1C1OC2CC21 | false | CC1CC1C1CC2CC21 | C1NC1C1OC2CC21 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
108,195 | 2.89685 | 1.30528 | 1.19732 | 0.0624 | 90.89 | -0.28 | 0.0754 | 0.3553 | 1,217.2471 | 0.2325 | -352.392494 | -352.384 | -352.383056 | -352.425217 | 34.819 | CCC12CCC(CC1)C2 | CCC12CCC(CC1)C2 | true | CCC12CCC(CC1)C2 | C1CC2CCC1C2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
2,335 | 5.73672 | 1.2745 | 1.15247 | 1.335 | 68.03 | -0.2516 | 0.0821 | 0.3337 | 1,082.3199 | 0.170647 | -310.906004 | -310.897632 | -310.896688 | -310.938859 | 30.426 | CCCC1CC1O | CCCC1CC1O | true | CCCC1CC1C | C1CC1 | 100.161 | 29.0218 | 1.1673 | 1 | 1 |
108,935 | 4.14636 | 1.00749 | 0.92348 | 1.0703 | 82.49 | -0.2227 | 0.0276 | 0.2503 | 1,361.0299 | 0.171184 | -403.164848 | -403.155995 | -403.155051 | -403.199136 | 32.899 | CCC1=NC2(CC2)CO1 | CCC1=NC2(CC2)CO1 | true | CCC1CCC2(CC2)C1 | C1=NC2(CC2)CO1 | 125.171 | 35.643 | 1.3577 | 2 | 0 |
57,274 | 2.24189 | 1.27175 | 1.16685 | 3.8334 | 85.54 | -0.3001 | 0.042 | 0.3421 | 1,242.1346 | 0.193544 | -367.230086 | -367.22027 | -367.219326 | -367.264466 | 36.865 | CC(C)(C#N)C1CCC1 | CC(C)(C#N)C1CCC1 | true | CCC(C)(C)C1CCC1 | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
17,482 | 3.37705 | 2.48148 | 1.94305 | 1.4572 | 70.26 | -0.2344 | 0.0945 | 0.3289 | 770.9736 | 0.155333 | -347.783956 | -347.777415 | -347.776471 | -347.814083 | 26.938 | CC12CC3C(CO1)C23 | CC12CC3C(CO1)C32 | false | CC12CCC3C(C1)C32 | C1OC2CC3C1C23 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
130,164 | 3.31648 | 1.46886 | 1.01851 | 2.0604 | 69.86 | -0.2077 | -0.0168 | 0.1909 | 1,073.0877 | 0.103822 | -466.220886 | -466.213216 | -466.212272 | -466.252802 | 29.719 | NC1=NNC(O)=NC1=N | N=c1nc(O)[nH]nc1N | false | CC1CCC(C)C(C)C1 | N=c1cn[nH]cn1 | 127.107 | 28.3146 | -1.42803 | 5 | 4 |
6,951 | 2.68967 | 2.34305 | 1.69538 | 2.9058 | 66.37 | -0.2414 | -0.0545 | 0.1868 | 823.1189 | 0.13001 | -383.779091 | -383.771511 | -383.770567 | -383.810756 | 28.848 | CC1(O)CC=CC1=O | CC1(O)CC=CC1=O | true | CC1CCCC1(C)C | O=C1C=CCC1 | 112.128 | 29.3878 | 0.2664 | 2 | 1 |
88,198 | 3.29323 | 1.23261 | 1.05742 | 0.2704 | 79.37 | -0.2335 | 0.0917 | 0.3252 | 1,222.1972 | 0.183244 | -424.210682 | -424.202205 | -424.201261 | -424.243429 | 33.226 | CC1CC11COCCO1 | CC1CC12COCCO2 | false | CC1CC12CCCCC2 | C1COC2(CC2)CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
105,651 | 2.07051 | 1.40083 | 1.25702 | 2.5191 | 76.67 | -0.2409 | 0.0177 | 0.2586 | 1,156.709 | 0.157977 | -419.184929 | -419.175288 | -419.174344 | -419.219329 | 34.764 | COC1(CNC1C)C#N | COC1(C#N)CNC1C | false | CCC1(CC)CCC1C | C1CNC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
122,815 | 6.85959 | 0.50575 | 0.47798 | 1.1287 | 77 | -0.2663 | 0.02 | 0.2864 | 2,287.4157 | 0.179627 | -461.399893 | -461.388646 | -461.387702 | -461.438707 | 37.766 | CCC(=O)OCCCO | CCC(=O)OCCCO | true | CCCCCC(C)CC | 132.159 | 32.9528 | 0.322 | 3 | 1 | |
35,675 | 4.39006 | 0.97402 | 0.92131 | 0.3247 | 75.91 | -0.3248 | 0.0115 | 0.3364 | 1,256.82 | 0.138213 | -380.919033 | -380.910753 | -380.909809 | -380.95366 | 30.03 | N#CC1CCC(C1)C#N | N#CC1CCC(C#N)C1 | false | CCC1CCC(CC)C1 | C1CCCC1 | 120.155 | 32.057 | 1.44986 | 2 | 0 |
26,997 | 3.07542 | 1.2018 | 0.889 | 1.1255 | 81.27 | -0.1845 | 0.0464 | 0.2309 | 1,271.1108 | 0.136173 | -380.86624 | -380.857152 | -380.856207 | -380.900741 | 33.587 | NC1=C(CC#C)NC=C1 | C#CCc1[nH]ccc1N | false | CCCC1CCCC1C | c1cc[nH]c1 | 120.155 | 37.7421 | 0.7726 | 1 | 2 |
89,781 | 2.4758 | 1.50675 | 1.08254 | 4.4055 | 69.13 | -0.2788 | 0.0144 | 0.2932 | 1,099.8447 | 0.123352 | -437.858225 | -437.849955 | -437.849011 | -437.891373 | 30.786 | OC1CC2(CO2)C1C#N | N#CC1C(O)CC12CO2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CO2 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
67 | 8.55908 | 4.01671 | 2.97882 | 3.269 | 39.28 | -0.3051 | 0.0115 | 0.3166 | 424.3395 | 0.078602 | -247.214861 | -247.209162 | -247.208218 | -247.243338 | 19.252 | CC(O)C#N | CC(O)C#N | true | CCC(C)C | 71.079 | 17.2938 | -0.10922 | 2 | 1 | |
114,542 | 3.61186 | 1.20964 | 1.08296 | 1.6484 | 74.29 | -0.2169 | 0.0787 | 0.2956 | 1,167.0872 | 0.173263 | -440.236537 | -440.228731 | -440.227787 | -440.269027 | 31.002 | OCC1CN2CC(C2)O1 | OCC1CN2CC(C2)O1 | true | CCC1CC2CC(C1)C2 | C1CN2CC(C2)O1 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
129,588 | 2.08566 | 1.87536 | 0.98902 | 3.2788 | 74.03 | -0.2031 | 0.0195 | 0.2226 | 1,106.477 | 0.101308 | -432.859082 | -432.850535 | -432.849591 | -432.891811 | 32.18 | NC1=C(C#C)C(O)=NN1 | C#Cc1c(O)n[nH]c1N | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 123.115 | 32.5999 | -0.3212 | 3 | 3 |
121,175 | 2.24147 | 1.23917 | 0.83993 | 1.4631 | 78.76 | -0.2472 | 0.0257 | 0.273 | 1,394.4721 | 0.169482 | -440.26316 | -440.253093 | -440.252148 | -440.299298 | 34.562 | COCC1COC1=NC | CN=C1OCC1COC | false | CCCC1CCC1CC | N=C1CCO1 | 129.159 | 34.677 | 0.3075 | 3 | 0 |
29,465 | 3.46157 | 1.63685 | 1.11304 | 2.435 | 68.65 | -0.1948 | 0.024 | 0.2188 | 1,004.0163 | 0.103466 | -436.700736 | -436.693887 | -436.692943 | -436.731757 | 27.1 | NC1=COC2=C1C=CO2 | Nc1coc2occc12 | false | CC1CCC2CCCC12 | c1cc2ccoc2o1 | 123.111 | 32.8924 | 1.608 | 3 | 1 |
45,398 | 2.17129 | 1.79174 | 1.29745 | 4.8781 | 70.48 | -0.2615 | -0.0575 | 0.204 | 1,001.1218 | 0.112445 | -416.784478 | -416.776734 | -416.775789 | -416.817268 | 28.47 | O=C1CN2CCC12C#N | N#CC12CCN1CC2=O | false | CCC12CCC1CC2C | O=C1CN2CCC12 | 122.127 | 29.541 | -0.46282 | 3 | 0 |
93,993 | 2.97852 | 1.33533 | 0.95912 | 4.876 | 70.64 | -0.2381 | -0.0348 | 0.2033 | 1,186.0635 | 0.137147 | -455.200392 | -455.191774 | -455.19083 | -455.23401 | 31.076 | NC1CCN(C=O)C1=O | NC1CCN(C=O)C1=O | true | CCC1CCC(C)C1C | O=C1CCCN1 | 128.131 | 30.3694 | -1.2976 | 3 | 1 |
11,015 | 4.31808 | 1.77809 | 1.50884 | 3.9447 | 61.18 | -0.2666 | -0.0058 | 0.2609 | 846.6625 | 0.120042 | -399.820875 | -399.813997 | -399.813053 | -399.851817 | 25.935 | CC12COC(=O)C1N2 | CC12COC(=O)C1N2 | true | CC1CCC2(C)CC12 | O=C1OCC2NC12 | 113.116 | 26.2877 | -0.7263 | 3 | 1 |
2,727 | 13.92568 | 0.83027 | 0.80335 | 0.136 | 66.22 | -0.2497 | 0.0864 | 0.3361 | 1,453.3778 | 0.169159 | -348.035847 | -348.026493 | -348.025549 | -348.070595 | 30.882 | CCOCCOC | CCOCCOC | true | CCCCCCC | 104.149 | 28.369 | 0.6693 | 2 | 0 | |
126,860 | 2.16324 | 1.59243 | 0.98851 | 1.0825 | 76.99 | -0.2072 | -0.0129 | 0.1942 | 1,219.0262 | 0.147117 | -431.419471 | -431.409864 | -431.40892 | -431.454992 | 33.052 | CCN1N=NNC1=NC | CCn1nn[nH]c1=NC | false | CCC1CCCC1CC | N=c1[nH]nn[nH]1 | 127.151 | 31.5337 | -0.8434 | 4 | 1 |
51,576 | 4.06267 | 0.84555 | 0.76129 | 3.7981 | 81.55 | -0.2442 | 0.0302 | 0.2744 | 1,520.1998 | 0.170873 | -403.14308 | -403.133864 | -403.13292 | -403.178588 | 33.695 | O=CNC1CC1C1CC1 | O=CNC1CC1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1C1CC1 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
106,134 | 2.96265 | 1.6 | 1.42943 | 2.3257 | 70.67 | -0.2478 | -0.0097 | 0.2382 | 965.658 | 0.137716 | -417.957568 | -417.950301 | -417.949357 | -417.989547 | 28.386 | OCC12C3CC1N=CN23 | OCC12C3CC1N2C=N3 | false | CCC12C3CCC1C2C3 | C1=NC2CC3C2N13 | 124.143 | 32.3408 | -0.7841 | 3 | 1 |
117,212 | 3.61227 | 0.86094 | 0.7439 | 1.2482 | 73.07 | -0.2402 | -0.0147 | 0.2255 | 1,527.9758 | 0.156095 | -460.158716 | -460.148665 | -460.147721 | -460.194415 | 36.266 | OCCC(=O)C1(O)CC1 | O=C(CCO)C1(O)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 130.143 | 30.8936 | -0.5372 | 3 | 2 |
104,803 | 2.15981 | 1.56758 | 1.18062 | 1.9298 | 80.78 | -0.244 | 0.0286 | 0.2725 | 1,182.095 | 0.19384 | -404.379297 | -404.369644 | -404.3687 | -404.413874 | 35.788 | CCC1(CC)CN=CO1 | CCC1(CC)CN=CO1 | true | CCC1(CC)CCCC1 | C1=NCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
87,360 | 2.14516 | 1.32608 | 0.94186 | 1.2658 | 64.49 | -0.267 | -0.0533 | 0.2137 | 1,210.8289 | 0.108338 | -494.901881 | -494.892664 | -494.89172 | -494.936472 | 32.017 | OC1CC1(OC=O)C=O | O=COC1(C=O)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 130.099 | 26.5678 | -1.1383 | 4 | 1 |
126,049 | 3.73068 | 1.08235 | 1.041 | 1.0693 | 78.73 | -0.2286 | 0.024 | 0.2527 | 1,221.557 | 0.150203 | -398.128187 | -398.120126 | -398.119182 | -398.161303 | 30.503 | CC1NC1C1=NNC=C1 | CC1NC1c1cc[nH]n1 | false | CC1CC1C1CCCC1 | c1cc(C2CN2)n[nH]1 | 123.159 | 33.9264 | 0.4425 | 2 | 2 |
78,014 | 2.80063 | 1.25436 | 1.03625 | 2.2679 | 78.59 | -0.2451 | -0.0216 | 0.2235 | 1,205.5951 | 0.157991 | -423.009762 | -423.000816 | -422.999872 | -423.043151 | 33.691 | CC1CC2(C=O)C(O)C12 | CC1CC2(C=O)C(O)C12 | true | CCC12CC(C)C1C2C | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
45,507 | 4.02368 | 1.20468 | 0.97783 | 2.6635 | 81.87 | -0.2319 | -0.0198 | 0.2122 | 1,201.7146 | 0.16097 | -385.939592 | -385.932041 | -385.931097 | -385.971913 | 29.884 | O=C1CC2CCC=C2C1 | O=C1CC2=CCCC2C1 | false | CC1CC2CCCC2C1 | O=C1CC2=CCCC2C1 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
9,454 | 2.76953 | 1.77678 | 1.73389 | 1.9704 | 64.35 | -0.2377 | -0.0374 | 0.2003 | 854.3078 | 0.104011 | -382.503458 | -382.495297 | -382.494352 | -382.536069 | 29.576 | OC1(CCC1=O)C#C | C#CC1(O)CCC1=O | false | CCC1(C)CCC1C | O=C1CCC1 | 110.112 | 28.0238 | -0.2864 | 2 | 1 |
54,690 | 3.49168 | 1.23168 | 0.94026 | 3.839 | 70.96 | -0.2397 | -0.0251 | 0.2146 | 1,216.1092 | 0.137665 | -455.196508 | -455.188095 | -455.187151 | -455.230139 | 30.952 | NC(=O)C1=NCCCO1 | NC(=O)C1=NCCCO1 | true | CC(C)C1CCCCC1 | C1=NCCCO1 | 128.131 | 32.0654 | -0.7095 | 3 | 1 |
69,908 | 2.74532 | 1.78672 | 1.41216 | 2.5181 | 71.44 | -0.2485 | -0.0096 | 0.2389 | 954.2828 | 0.136131 | -421.794626 | -421.787316 | -421.786371 | -421.826183 | 29.073 | CC12CC1C1OC2C1=O | CC12CC1C1OC2C1=O | true | CC1C2CC1C1(C)CC21 | O=C1C2OC1C1CC21 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
49,230 | 4.7171 | 1.03424 | 0.91584 | 4.1702 | 72.15 | -0.2494 | -0.0756 | 0.1738 | 1,250.6916 | 0.12344 | -437.885232 | -437.877237 | -437.876293 | -437.918553 | 29.185 | O=CC1=NCC2(CC2)O1 | O=CC1=NCC2(CC2)O1 | true | CCC1CCC2(CC2)C1 | C1=NCC2(CC2)O1 | 125.127 | 31.416 | 0.1466 | 3 | 0 |
67,786 | 2.78069 | 2.40423 | 1.67905 | 2.3188 | 70.66 | -0.23 | -0.0069 | 0.2231 | 815.0357 | 0.125993 | -400.674828 | -400.668665 | -400.667721 | -400.704793 | 26.602 | OC12C=CC3C1C1C2N31 | OC12C=CC3C1C1C2N31 | true | CC12CCC3C4C(C31)C42 | C1=CC2C3C1C1C3N21 | 121.139 | 30.7828 | -0.6479 | 2 | 1 |
58,863 | 2.37938 | 1.35516 | 1.04069 | 0.3587 | 92.37 | -0.2413 | 0.0794 | 0.3206 | 1,311.3454 | 0.228191 | -352.341674 | -352.331658 | -352.330714 | -352.376218 | 38.891 | CC(C)C12CC1CC2C | CC(C)C12CC1CC2C | true | CC(C)C12CC1CC2C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
48,916 | 3.06237 | 1.53322 | 1.29311 | 2.7309 | 73.37 | -0.2427 | -0.0312 | 0.2116 | 1,000.2711 | 0.136874 | -421.787893 | -421.780808 | -421.779863 | -421.819711 | 27.477 | O=CC12CC3C1COC23 | O=CC12CC3C1COC32 | false | CCC12CC3C1CCC32 | C1OC2C3CC2C13 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
69,456 | 3.80827 | 1.08023 | 0.95076 | 3.3863 | 76.27 | -0.2445 | -0.0222 | 0.2223 | 1,266.7572 | 0.158353 | -423.041492 | -423.032858 | -423.031914 | -423.075082 | 32.245 | CC12CCC(C=O)C1O2 | CC12CCC(C=O)C1O2 | true | CCC1CCC2(C)CC12 | C1CC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
121,705 | 6.53497 | 0.60676 | 0.56107 | 5.7955 | 77.86 | -0.2406 | -0.0115 | 0.2291 | 1,964.8958 | 0.156745 | -456.35588 | -456.345218 | -456.344274 | -456.394151 | 35.572 | CCOCC(=O)NC=N | CCOCC(=O)NC=N | true | CCCCC(C)CCC | 130.147 | 33.4194 | -0.25383 | 3 | 2 | |
77,115 | 3.24176 | 1.04586 | 0.87589 | 2.0447 | 77.42 | -0.2525 | -0.0271 | 0.2254 | 1,329.4291 | 0.157023 | -423.00704 | -422.998014 | -422.997069 | -423.04131 | 33.153 | CC1C(CC11CO1)C=O | CC1C(C=O)CC12CO2 | false | CCC1CC2(CC2)C1C | C1CC2(C1)CO2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
17,004 | 3.547 | 2.30844 | 2.17203 | 1.0031 | 62.72 | -0.2279 | 0.0515 | 0.2794 | 721.294 | 0.131612 | -383.671744 | -383.66549 | -383.664546 | -383.701875 | 25.009 | C1C23CCOC12CO3 | C1CC23CC2(CO3)O1 | false | C1CC23CCC2(C1)C3 | C1CC23CC2(CO3)O1 | 112.128 | 26.6 | 0.3182 | 2 | 0 |
29,076 | 2.64869 | 1.78234 | 1.13021 | 1.0363 | 79.38 | -0.2299 | -0.0723 | 0.1576 | 1,011.3815 | 0.102971 | -432.879023 | -432.871843 | -432.870899 | -432.911131 | 27.126 | OC1=NC=CN=CC1=N | N=c1cnccnc1O | false | CC1CCCCCC1C | N=c1cnccnc1 | 123.115 | 29.5515 | -0.33833 | 4 | 2 |
40,536 | 4.57765 | 1.03597 | 0.9625 | 1.954 | 83.04 | -0.2177 | 0.0142 | 0.2318 | 1,267.5542 | 0.161884 | -382.021979 | -382.014371 | -382.013426 | -382.054464 | 30.009 | C1NC1C1=CC2NC2C1 | C1=C(C2CN2)CC2NC12 | false | C1CC1C1CC2CC2C1 | C1=C(C2CN2)CC2NC12 | 122.171 | 35.2024 | -0.3713 | 2 | 2 |
46,297 | 3.3027 | 1.38531 | 1.26212 | 2.639 | 66.79 | -0.2617 | 0.0014 | 0.2631 | 1,007.9572 | 0.114321 | -453.948394 | -453.941139 | -453.940195 | -453.980662 | 26.769 | N=C1OCC11COC=N1 | N=C1OCC12COC=N2 | false | CC1CCC12CCCC2 | N=C1OCC12COC=N2 | 126.115 | 30.8537 | -0.20883 | 4 | 1 |
77,343 | 3.12011 | 1.28859 | 0.95273 | 3.6952 | 67.28 | -0.2922 | -0.0072 | 0.285 | 1,152.7574 | 0.113575 | -453.970979 | -453.962925 | -453.961981 | -454.003932 | 29.514 | OC1C(COC1=N)C#N | N#CC1COC(=N)C1O | false | CCC1CCC(C)C1C | N=C1CCCO1 | 126.115 | 28.7885 | -0.50545 | 4 | 2 |
111,515 | 2.84349 | 1.3912 | 1.15777 | 1.9922 | 73.43 | -0.2278 | 0.0532 | 0.281 | 1,115.9225 | 0.172784 | -440.255212 | -440.246899 | -440.245955 | -440.28783 | 32.777 | OCC1C2CN2CC1O | OCC1C(O)CN2CC12 | false | CCC1C(C)CC2CC21 | C1CC2CN2C1 | 129.159 | 31.9436 | -1.3464 | 3 | 2 |
24,243 | 4.1228 | 1.62112 | 1.26976 | 1.8455 | 69.89 | -0.1907 | 0.0299 | 0.2206 | 945.0297 | 0.115123 | -420.618848 | -420.612657 | -420.611713 | -420.649255 | 25.473 | C1C2OC3=C(C=CO3)C12 | c1cc2c(o1)OC1CC21 | false | C1CC2CC3CC3C2C1 | c1cc2c(o1)OC1CC21 | 122.123 | 30.482 | 1.5279 | 2 | 0 |
13,645 | 5.39709 | 0.92927 | 0.84348 | 5.789 | 82.1 | -0.2635 | -0.0375 | 0.226 | 1,318.8429 | 0.118533 | -325.510648 | -325.502548 | -325.501604 | -325.543618 | 28.93 | CC1CC1C#CC#N | CC1CC1C#CC#N | true | CCCCC1CC1C | C1CC1 | 105.14 | 30.66 | 1.16938 | 1 | 0 |
133,848 | 3.70013 | 1.86033 | 1.68606 | 3.0732 | 75.66 | -0.2022 | -0.0821 | 0.1201 | 859.4671 | 0.136508 | -380.721537 | -380.714912 | -380.713968 | -380.751987 | 27.664 | CC12C3C1N1CC3N=C21 | CC12C3=NC4CN3C1C42 | false | CC12C3CC4CC3C1C42 | C1C2N=C3C4C2C4N13 | 120.155 | 33.314 | 0.101 | 2 | 0 |
34,115 | 3.654 | 1.47053 | 1.39221 | 1.6362 | 75.47 | -0.2322 | 0.0165 | 0.2487 | 959.509 | 0.125387 | -400.655073 | -400.648371 | -400.647427 | -400.68596 | 27.788 | C#CC12CC3NC1C3O2 | C#CC12CC3NC1C3O2 | true | CCC12CC3CC1C3C2 | C1C2NC3C1OC23 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
95,357 | 2.81658 | 1.51276 | 1.08249 | 1.7201 | 84.24 | -0.2261 | 0.0179 | 0.244 | 1,164.8032 | 0.184475 | -387.107491 | -387.099312 | -387.098367 | -387.140513 | 31.769 | CC1CCC2OCC=C12 | CC1CCC2OCC=C12 | true | CC1CCC2CCCC12 | C1=C2CCCC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
30,860 | 2.92011 | 1.23913 | 0.91817 | 0.674 | 68.15 | -0.1806 | 0.0577 | 0.2382 | 1,236.4979 | 0.124958 | -471.233022 | -471.224013 | -471.223069 | -471.267067 | 32.939 | CNC1=C(O)N=C(O)N1 | CNc1[nH]c(O)nc1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 129.119 | 31.464 | -0.1374 | 4 | 4 |
79,567 | 2.3816 | 1.74552 | 1.29871 | 1.9234 | 71.95 | -0.2178 | 0.0594 | 0.2771 | 1,027.9967 | 0.145439 | -438.982653 | -438.973956 | -438.973012 | -439.015236 | 33.943 | CC12CN1C1C(O)C21O | CC12CN1C1C(O)C12O | false | CC1C2C3CC3(C)C12C | C1C2C1N1CC21 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
35,886 | 2.14365 | 1.83204 | 1.15003 | 2.799 | 66.36 | -0.2844 | -0.0052 | 0.2792 | 1,026.6522 | 0.100194 | -436.643596 | -436.63544 | -436.634496 | -436.677512 | 28.963 | C#CC1OCOC1C#N | C#CC1OCOC1C#N | true | CCC1CCCC1CC | C1COCO1 | 123.111 | 29.059 | -0.11532 | 3 | 0 |
30,576 | 6.69717 | 0.63916 | 0.60749 | 2.0677 | 90.29 | -0.198 | -0.0039 | 0.1941 | 1,789.4825 | 0.125107 | -400.751525 | -400.742798 | -400.741854 | -400.786272 | 31.225 | OCC#CC1=CC=CN1 | OCC#Cc1ccc[nH]1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 121.139 | 34.7565 | 0.3585 | 1 | 2 |
130,450 | 4.86161 | 0.96429 | 0.82815 | 8.9156 | 76.44 | -0.1704 | -0.0111 | 0.1593 | 1,360.6877 | 0.137881 | -451.305724 | -451.297445 | -451.296501 | -451.338917 | 31.063 | [NH3+]CCC1=N[N-]C(=N)O1 | N=c1[n-]nc(CC[NH3+])o1 | false | CCCC1CCC(C)C1 | N=c1[n-]nco1 | 128.135 | 27.1368 | -2.10433 | 3 | 2 |
31,406 | 2.94086 | 1.32964 | 0.92601 | 5.6224 | 74.44 | -0.2589 | -0.0678 | 0.191 | 1,220.8933 | 0.124109 | -437.950447 | -437.942282 | -437.941338 | -437.983972 | 29.691 | CCC1=NC(=O)OC=C1 | CCc1ccoc(=O)n1 | false | CCC1CCCC(C)C1 | O=c1nccco1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
17,247 | 4.97662 | 1.67601 | 1.5288 | 2.1085 | 67.16 | -0.2469 | 0.0818 | 0.3287 | 865.0891 | 0.143939 | -363.800571 | -363.793798 | -363.792853 | -363.831523 | 26.524 | OCC12CC3CC1N23 | OCC12CC3CC1N32 | false | CCC12CC3CC1C32 | C1C2CC3C1N23 | 111.144 | 28.4658 | -0.4223 | 2 | 1 |
15,839 | 2.9987 | 1.32548 | 0.9762 | 1.7173 | 72 | -0.2536 | 0.0736 | 0.3272 | 1,232.2889 | 0.174961 | -386.108353 | -386.098714 | -386.09777 | -386.143407 | 33.86 | COCC(O)C1CC1 | COCC(O)C1CC1 | true | CCCC(C)C1CC1 | C1CC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
130,717 | 3.18792 | 1.50115 | 1.11479 | 2.3847 | 65.93 | -0.2731 | -0.1032 | 0.1699 | 999.9364 | 0.078583 | -468.814856 | -468.807787 | -468.806843 | -468.846879 | 25.731 | O=C1NN=CC(=O)N=C1 | O=c1cn[nH]c(=O)cn1 | false | CC1CCCC(C)CC1 | O=c1cn[nH]c(=O)cn1 | 125.087 | 28.9227 | -1.4749 | 4 | 1 |
114,528 | 2.56301 | 1.36129 | 1.04672 | 2.8589 | 74.41 | -0.2109 | 0.0523 | 0.2632 | 1,188.1751 | 0.17129 | -440.217915 | -440.209036 | -440.208092 | -440.251758 | 33.391 | OCC1CN2CC(O)C12 | OCC1CN2CC(O)C12 | true | CCC1CC2CC(C)C12 | C1CN2CCC12 | 129.159 | 31.9436 | -1.3464 | 3 | 2 |
109,089 | 4.08129 | 1.11335 | 0.97512 | 3.7296 | 76.45 | -0.2243 | 0.0233 | 0.2476 | 1,240.9699 | 0.161139 | -419.208594 | -419.200374 | -419.19943 | -419.241897 | 31.21 | OCC1=NC2CCC2N1 | OCC1=NC2CCC2N1 | true | CCC1CC2CCC2C1 | C1=NC2CCC2N1 | 126.159 | 34.4665 | -0.4886 | 3 | 2 |
67,797 | 3.33384 | 1.99086 | 1.59039 | 1.3602 | 71.39 | -0.2281 | -0.029 | 0.1991 | 856.2617 | 0.126323 | -396.903725 | -396.897157 | -396.896212 | -396.934248 | 26.712 | CC12N=CN3C=NC1C23 | CC12N=CN3C=NC1C32 | false | CC12CCC3CCC1C32 | C1=NC2C3N=CN1C23 | 121.143 | 34.804 | -0.1183 | 3 | 0 |
104,184 | 2.59452 | 1.21622 | 1.11963 | 1.6022 | 73.82 | -0.2493 | 0.0679 | 0.3172 | 1,205.4037 | 0.182241 | -461.370336 | -461.360852 | -461.359908 | -461.404713 | 36.454 | OCC1(O)CCC(O)C1 | OCC1(O)CCC(O)C1 | true | CCC1(C)CCC(C)C1 | C1CCCC1 | 132.159 | 31.8934 | -0.7454 | 3 | 3 |
13,161 | 3.71816 | 1.44596 | 1.17629 | 1.3239 | 66.15 | -0.2476 | -0.0937 | 0.154 | 1,024.13 | 0.129291 | -383.747922 | -383.739887 | -383.738943 | -383.781891 | 27.921 | O=CC(=O)C1CCC1 | O=CC(=O)C1CCC1 | true | CCC(C)C1CCC1 | C1CCC1 | 112.128 | 28.412 | 0.5545 | 2 | 0 |
24,594 | 5.11404 | 1.09589 | 0.93351 | 3.4207 | 76.63 | -0.1931 | 0.0219 | 0.2151 | 1,226.5437 | 0.138309 | -418.011984 | -418.004446 | -418.003501 | -418.044909 | 27.757 | C1CN(C1)C1=CN=CO1 | c1ncc(N2CCC2)o1 | false | C1CCC(C2CCC2)C1 | c1ncc(N2CCC2)o1 | 124.143 | 33.333 | 0.8847 | 3 | 0 |
111,612 | 2.81171 | 1.40786 | 1.33229 | 1.2149 | 81.33 | -0.2345 | 0.076 | 0.3104 | 1,100.1155 | 0.184097 | -387.052037 | -387.04394 | -387.042996 | -387.084606 | 31.946 | COC1C2CC3CC3C12 | COC1C2CC3CC3C21 | false | CCC1C2CC3CC3C12 | C1C2CC2C2CC12 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
51,944 | 5.18658 | 0.76198 | 0.71837 | 5.2009 | 76.63 | -0.2482 | -0.0272 | 0.221 | 1,583.3405 | 0.146115 | -439.082218 | -439.072908 | -439.071964 | -439.117697 | 32.761 | N=COCC(=O)C1CC1 | N=COCC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
62,949 | 2.0372 | 1.85184 | 1.43538 | 1.5405 | 85.46 | -0.2278 | 0.0849 | 0.3127 | 1,071.2968 | 0.193222 | -367.158917 | -367.150054 | -367.14911 | -367.191511 | 35.616 | CC1(C)C2CN2C11CC1 | CC1(C)C2CN2C12CC2 | false | CC1(C)C2CC2C12CC2 | C1C2CC3(CC3)N12 | 123.199 | 36.24 | 1.243 | 1 | 0 |
99,491 | 2.49701 | 1.11247 | 0.81028 | 2.1121 | 70.84 | -0.2685 | 0.0074 | 0.2759 | 1,385.6858 | 0.134622 | -455.184646 | -455.174367 | -455.173423 | -455.22132 | 34.807 | CNC(=O)C(CO)C#N | CNC(=O)C(C#N)CO | false | CCC(C)C(CC)CC | 128.131 | 30.2555 | -1.13552 | 3 | 2 | |
12,875 | 2.74691 | 2.41654 | 1.81834 | 1.3947 | 67.52 | -0.2381 | 0.0176 | 0.2557 | 818.5471 | 0.142396 | -363.866774 | -363.859262 | -363.858318 | -363.898234 | 28.312 | CC1C2OC=NC12C | CC1C2OC=NC12C | true | CC1C2CCCC12C | C1=NC2CC2O1 | 111.144 | 30.934 | 0.8219 | 2 | 0 |
51,370 | 3.82206 | 1.11378 | 1.04588 | 3.7176 | 76.83 | -0.217 | 0.0274 | 0.2445 | 1,188.4632 | 0.148321 | -401.887494 | -401.879671 | -401.878727 | -401.920559 | 30.28 | O=CNC1C2C3CC3C12 | O=CNC1C2C3CC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1CC21 | 123.155 | 31.5647 | -0.0033 | 1 | 1 |
83,922 | 2.34424 | 1.41393 | 1.17334 | 3.2442 | 83.73 | -0.2419 | -0.0111 | 0.2308 | 1,170.8172 | 0.183233 | -387.113304 | -387.104418 | -387.103474 | -387.146887 | 33.459 | CC1C2CCCC12C=O | CC1C2CCCC12C=O | true | CCC12CCCC1C2C | C1CC2CC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
112,892 | 2.3147 | 1.48495 | 1.15909 | 3.3579 | 71.96 | -0.247 | 0.0028 | 0.2498 | 1,148.2103 | 0.158745 | -460.203851 | -460.194799 | -460.193854 | -460.237843 | 32.959 | COC1CC(C)OC1=O | COC1CC(C)OC1=O | true | CCC1CC(C)CC1C | O=C1CCCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
35,479 | 2.81744 | 1.53622 | 1.36593 | 3.9092 | 73.34 | -0.2499 | -0.0154 | 0.2345 | 986.7317 | 0.125709 | -400.739462 | -400.732119 | -400.731175 | -400.771332 | 28.472 | N#CC1OC2CC2C=C1 | N#CC1C=CC2CC2O1 | false | CCC1CCC2CC2C1 | C1=CC2CC2OC1 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
60,846 | 2.44375 | 1.14719 | 1.11131 | 1.7442 | 72.15 | -0.2535 | -0.0376 | 0.2159 | 1,220.4998 | 0.15594 | -460.15065 | -460.140822 | -460.139878 | -460.185481 | 36.175 | CC1(CC1O)C(O)C=O | CC1(C(O)C=O)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
66,304 | 2.41028 | 1.50735 | 1.24381 | 3.4062 | 66.88 | -0.232 | -0.0604 | 0.1717 | 1,045.6283 | 0.123288 | -475.036957 | -475.028514 | -475.02757 | -475.070331 | 31.093 | OC1(CNCC1=O)C=O | O=CC1(O)CNCC1=O | false | CCC1(C)CCCC1C | O=C1CCNC1 | 129.115 | 28.8905 | -1.9113 | 4 | 2 |
18,952 | 7.39745 | 1.35016 | 1.32549 | 1.242 | 62.24 | -0.2505 | -0.0314 | 0.219 | 897.2486 | 0.106361 | -382.44361 | -382.43739 | -382.436446 | -382.474266 | 23.604 | O=CC1C2C3OC2C13 | O=CC1C2C3OC2C13 | true | CCC1C2C3CC2C13 | C1C2C3OC2C13 | 110.112 | 25.195 | -0.1715 | 2 | 0 |
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