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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
129,606 | 3.32593 | 1.28185 | 0.96694 | 4.7539 | 72.8 | -0.216 | 0.0118 | 0.2278 | 1,154.0347 | 0.113133 | -412.95121 | -412.942809 | -412.941865 | -412.984479 | 31.157 | NC1=C(CC#C)N=NN1 | C#CCc1nn[nH]c1N | false | CCCC1CCCC1C | c1c[nH]nn1 | 122.131 | 33.3321 | -0.4374 | 3 | 2 |
44,556 | 3.51543 | 1.56154 | 1.4992 | 4.9947 | 63.69 | -0.2391 | 0.0593 | 0.2984 | 898.8622 | 0.115145 | -453.945126 | -453.938509 | -453.937565 | -453.976065 | 26.432 | O=C1NC2C3OC3C2N1 | O=C1NC2C(N1)C1OC21 | false | CC1CC2C(C1)C1CC21 | O=C1NC2C(N1)C1OC21 | 126.115 | 27.9044 | -1.1826 | 2 | 2 |
80,612 | 2.16114 | 1.93152 | 1.48917 | 0.8432 | 69.75 | -0.2366 | 0.0735 | 0.3101 | 975.3371 | 0.158971 | -460.137728 | -460.129516 | -460.128572 | -460.16976 | 33.132 | CC1(O)C2CC(O2)C1O | CC1(O)C2CC(O2)C1O | true | CC1C2CC(C2)C1(C)C | C1CC2CC1O2 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
38,130 | 2.79083 | 2.12828 | 1.85487 | 1.2024 | 70.23 | -0.2389 | -0.0015 | 0.2374 | 823.5166 | 0.139446 | -421.802216 | -421.796271 | -421.795327 | -421.83216 | 25.511 | C1OC2C3OC2C1C=C3 | C1=CC2OC3C1COC23 | false | C1CC2CCC3C1CC23 | C1=CC2OC3C1COC23 | 124.139 | 31.031 | 0.3386 | 2 | 0 |
81,361 | 2.41716 | 1.59105 | 1.26082 | 0.1908 | 90.07 | -0.2287 | 0.0221 | 0.2508 | 1,142.9463 | 0.207748 | -351.160314 | -351.151975 | -351.151031 | -351.192462 | 34.238 | CC1C2CC1C(C)C=C2 | CC1C=CC2CC1C2C | false | CC1CCC2CC1C2C | C1=CC2CC(C1)C2 | 122.211 | 39.065 | 2.4645 | 0 | 0 |
85,681 | 2.52104 | 1.29712 | 1.11601 | 4.5557 | 83.76 | -0.2233 | 0.0303 | 0.2535 | 1,211.9638 | 0.180891 | -383.271399 | -383.261512 | -383.260568 | -383.305594 | 36.829 | CN1CC(C#N)C1(C)C | CN1CC(C#N)C1(C)C | true | CCC1CC(C)C1(C)C | C1CNC1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
69,925 | 2.96785 | 1.75904 | 1.63457 | 1.1611 | 77.8 | -0.2317 | 0.0158 | 0.2475 | 916.9397 | 0.161705 | -385.865135 | -385.858305 | -385.857361 | -385.895685 | 29.67 | OC12CC1C1CC2C=C1 | OC12CC1C1C=CC2C1 | false | CC12CC1C1CCC2C1 | C1=CC2CC1C1CC21 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
56,927 | 2.12177 | 1.42236 | 1.00564 | 1.1694 | 84.45 | -0.2343 | 0.0303 | 0.2646 | 1,231.8241 | 0.143967 | -364.708302 | -364.698643 | -364.697699 | -364.742754 | 36.022 | CC(C#C)N1CC1C#C | C#CC(C)N1CC1C#C | false | CCC(C)C1CC1CC | C1CN1 | 119.167 | 37.622 | 0.3255 | 1 | 0 |
97,153 | 3.44747 | 1.33769 | 1.1488 | 3.0407 | 82.08 | -0.2393 | 0.0339 | 0.2732 | 1,143.3635 | 0.172811 | -403.152272 | -403.144078 | -403.143134 | -403.18591 | 31 | CN=C1OCC2CC1C2 | CN=C1OCC2CC1C2 | true | CCC1CCC2CC1C2 | N=C1OCC2CC1C2 | 125.171 | 35.525 | 1.0711 | 2 | 0 |
55,890 | 3.47563 | 0.93565 | 0.79417 | 5.462 | 71.09 | -0.2508 | -0.0004 | 0.2504 | 1,380.1736 | 0.123861 | -434.077307 | -434.068261 | -434.067317 | -434.112172 | 32.198 | NC(=O)CN1CC1C#N | N#CC1CN1CC(N)=O | false | CCC1CC1CC(C)C | C1CN1 | 125.131 | 30.1684 | -1.32052 | 3 | 1 |
126,681 | 3.1508 | 1.19906 | 0.95433 | 6.0866 | 78.75 | -0.2007 | 0.0225 | 0.2232 | 1,259.2399 | 0.159967 | -415.376003 | -415.366806 | -415.365862 | -415.410527 | 33.142 | CCN(C)C1=CN=NN1 | CCN(C)c1cnn[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 126.163 | 35.3267 | 0.2608 | 3 | 1 |
130,775 | 3.76793 | 1.28268 | 0.95692 | 3.0226 | 63.25 | -0.307 | -0.1542 | 0.1528 | 1,074.2455 | 0.05368 | -467.593856 | -467.586855 | -467.58591 | -467.626317 | 24.364 | O=C1ON=CC(=N1)C#N | N#Cc1cnoc(=O)n1 | false | CCC1CCCC(C)C1 | O=c1nccno1 | 123.071 | 25.283 | -0.69852 | 5 | 0 |
21,363 | 5.48716 | 2.21161 | 1.57629 | 3.6123 | 60.96 | -0.217 | -0.0003 | 0.2166 | 725.9104 | 0.087163 | -377.520646 | -377.515168 | -377.514224 | -377.549981 | 21.658 | N1C=CC2=C1ON=C2 | c1cc2cnoc2[nH]1 | false | C1CC2CCCC2C1 | c1cc2cnoc2[nH]1 | 108.1 | 28.3597 | 1.1559 | 2 | 1 |
107,279 | 3.252 | 1.29467 | 1.13976 | 1.7585 | 81.77 | -0.2382 | 0.0675 | 0.3057 | 1,176.7543 | 0.183051 | -387.033724 | -387.025516 | -387.024572 | -387.066514 | 32.328 | CCC12CC1C1COC21 | CCC12CC1C1COC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
90,807 | 3.14988 | 1.80724 | 1.46811 | 1.4391 | 77.02 | -0.2113 | 0.0772 | 0.2886 | 949.8646 | 0.160929 | -385.828044 | -385.821057 | -385.820113 | -385.859447 | 28.995 | CC1OC2C3C2C2C3C12 | CC1OC2C3C2C2C1C32 | false | CC1CC2C3C2C2C1C32 | C1OC2C3C4C1C4C23 | 122.167 | 31.785 | 0.8955 | 1 | 0 |
66,133 | 2.60534 | 1.51749 | 1.28144 | 3.2853 | 74.49 | -0.2363 | -0.0263 | 0.21 | 1,061.722 | 0.158529 | -423.021449 | -423.013044 | -423.0121 | -423.054472 | 32.092 | CC1(COC2CC12)C=O | CC1(C=O)COC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2O1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
98,757 | 3.64558 | 1.03612 | 0.92272 | 3.1023 | 78.92 | -0.2267 | -0.0026 | 0.2241 | 1,344.1277 | 0.169964 | -403.120524 | -403.111372 | -403.110427 | -403.155995 | 33.447 | CCC(=O)C1CC2NC12 | CCC(=O)C1CC2NC21 | false | CCC(C)C1CC2CC21 | C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
123,354 | 6.68922 | 0.76575 | 0.721 | 1.9393 | 81.47 | -0.2424 | 0.0166 | 0.259 | 1,530.8869 | 0.136833 | -380.85773 | -380.849297 | -380.848353 | -380.892031 | 30.693 | C#CCCN1C=CC=N1 | C#CCCn1cccn1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 120.155 | 35.677 | 0.9064 | 2 | 0 |
119,397 | 3.76662 | 0.92167 | 0.88058 | 0.0787 | 92.65 | -0.2807 | 0.0847 | 0.3654 | 1,496.7972 | 0.230992 | -352.361714 | -352.352703 | -352.351759 | -352.395657 | 35.672 | CCCC12CC(C1)CC2 | CCCC12CCC(C1)C2 | false | CCCC12CCC(C1)C2 | C1CC2CC1C2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
646 | 5.83369 | 4.67863 | 4.29188 | 0.1535 | 56.94 | -0.2223 | 0.0181 | 0.2404 | 430.2843 | 0.122474 | -233.260156 | -233.255731 | -233.254787 | -233.287494 | 18.431 | C1C2CC1C=C2 | C1=CC2CC1C2 | false | C1CC2CC1C2 | C1=CC2CC1C2 | 80.13 | 25.354 | 1.5824 | 0 | 0 |
59,424 | 3.09931 | 1.02851 | 0.90504 | 1.7124 | 86.29 | -0.2533 | 0.0769 | 0.3302 | 1,429.1286 | 0.204171 | -388.274882 | -388.265073 | -388.264129 | -388.309753 | 36.956 | CC(C)C1OC11CCC1 | CC(C)C1OC12CCC2 | false | CC(C)C1CC12CCC2 | C1CC2(C1)CO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
109,292 | 2.83331 | 1.27141 | 0.91592 | 5.0835 | 68.4 | -0.229 | -0.0078 | 0.2212 | 1,218.877 | 0.125385 | -475.067414 | -475.059138 | -475.058194 | -475.100879 | 30.251 | OCC1=CCOC(=O)N1 | O=C1NC(CO)=CCO1 | false | CCC1CCCC(C)C1 | O=C1NC=CCO1 | 129.115 | 29.6525 | -0.3976 | 3 | 2 |
79,056 | 2.40328 | 1.85004 | 1.39842 | 0.3233 | 86.76 | -0.2079 | 0.0249 | 0.2328 | 1,038.4167 | 0.183551 | -349.93792 | -349.929929 | -349.928984 | -349.969879 | 32.449 | CC1C2C3C=C(C)C1C23 | CC1=CC2C3C(C)C1C23 | false | CC1CC2C3C(C)C1C23 | C1=CC2C3CC1C23 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
5,462 | 3.5578 | 1.98734 | 1.27697 | 2.2 | 72.5 | -0.1919 | -0.0075 | 0.1844 | 885.2634 | 0.095701 | -361.45618 | -361.448981 | -361.448037 | -361.487304 | 27.397 | NC1=C(OC=C1)C#C | C#Cc1occc1N | false | CCC1CCCC1C | c1ccoc1 | 107.112 | 31.0554 | 0.8431 | 2 | 1 |
74,290 | 2.70785 | 1.17876 | 1.11454 | 3.6626 | 83.06 | -0.237 | -0.0005 | 0.2365 | 1,227.8591 | 0.158884 | -382.096508 | -382.087228 | -382.086284 | -382.130337 | 34.488 | CC1=CC(C)(NC1)C#N | CC1=CC(C)(C#N)NC1 | false | CCC1(C)CCC(C)C1 | C1=CCNC1 | 122.171 | 35.7777 | 0.81818 | 2 | 1 |
112,057 | 1.99057 | 1.51269 | 0.94299 | 0.5472 | 89.72 | -0.2419 | 0.019 | 0.2609 | 1,300.9202 | 0.182083 | -349.938314 | -349.929003 | -349.928059 | -349.972472 | 35.452 | CCC1C=CCC1C#C | C#CC1CC=CC1CC | false | CCC1CCCC1CC | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
29,520 | 3.07859 | 1.53226 | 1.04468 | 0.7524 | 79.7 | -0.1586 | 0.0624 | 0.221 | 1,122.52 | 0.151479 | -398.146068 | -398.137939 | -398.136995 | -398.178385 | 31.53 | NC1=CNC2=C1CCN2 | Nc1c[nH]c2c1CCN2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)NCC2 | 123.159 | 37.3988 | 0.5649 | 2 | 3 |
92,612 | 4.04691 | 1.26943 | 1.05042 | 2.3337 | 73.14 | -0.2547 | 0.0171 | 0.2719 | 1,152.094 | 0.149588 | -439.099376 | -439.091855 | -439.090911 | -439.131384 | 29.052 | CC1CC2OCOC2=N1 | CC1CC2OCOC2=N1 | true | CC1CC2CCCC2C1 | C1CC2OCOC2=N1 | 127.143 | 32.339 | 0.55 | 3 | 0 |
51,176 | 3.79816 | 1.0092 | 0.90295 | 3.3404 | 79.02 | -0.2372 | -0.018 | 0.2192 | 1,327.7973 | 0.171761 | -403.152944 | -403.144433 | -403.143489 | -403.186935 | 32.01 | O=CCC12CCCC1N2 | O=CCC12CCCC1N2 | true | CCCC12CCCC1C2 | C1CC2NC2C1 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
42,700 | 4.32895 | 1.65115 | 1.52138 | 2.2481 | 71 | -0.2401 | -0.0132 | 0.2269 | 869.1025 | 0.127483 | -400.693293 | -400.687563 | -400.686619 | -400.723269 | 24.285 | O=C1C2C3CN4C3C1C24 | O=C1C2C3CN4C3C1C24 | true | CC1C2C3CC4C3C1C42 | O=C1C2C3CN4C3C1C24 | 121.139 | 29.759 | -0.5023 | 2 | 0 |
25,414 | 5.13439 | 1.08161 | 0.8934 | 1.5105 | 74.11 | -0.2514 | -0.0908 | 0.1606 | 1,189.4131 | 0.089712 | -452.773121 | -452.76587 | -452.764926 | -452.805276 | 26.481 | N=C1OC=C(C=O)N=C1 | N=c1cnc(C=O)co1 | false | CCC1CCC(C)CC1 | N=c1cncco1 | 124.099 | 27.7452 | -0.03343 | 4 | 1 |
33,317 | 7.04941 | 0.7127 | 0.69539 | 3.385 | 81.8 | -0.2655 | -0.0516 | 0.2139 | 1,531.5133 | 0.10103 | -399.458967 | -399.451549 | -399.450605 | -399.491613 | 27.445 | N#CC#CC1C2CC1O2 | N#CC#CC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 119.123 | 30.157 | 0.30068 | 2 | 0 |
4,260 | 4.14689 | 1.85955 | 1.29416 | 3.8308 | 68.82 | -0.2336 | -0.0271 | 0.2065 | 896.8139 | 0.108771 | -378.760379 | -378.753541 | -378.752597 | -378.791476 | 25.351 | CC1=CC(=N)N=CO1 | Cc1cc(=N)nco1 | false | CC1CCCC(C)C1 | N=c1ccocn1 | 110.116 | 27.0947 | 0.46249 | 3 | 1 |
62,951 | 2.06638 | 1.83248 | 1.41852 | 1.4494 | 82.25 | -0.2252 | 0.0704 | 0.2956 | 1,055.6827 | 0.182286 | -383.198566 | -383.189853 | -383.188909 | -383.231105 | 34.781 | CC1(C)C2NC2C11CN1 | CC1(C)C2NC2C12CN2 | false | CC1(C)C2CC2C12CC2 | C1NC12CC1NC12 | 124.187 | 35.2264 | -0.2914 | 2 | 2 |
120,284 | 3.35761 | 1.02763 | 0.98254 | 1.5522 | 77.99 | -0.2396 | 0.0154 | 0.255 | 1,322.913 | 0.171875 | -403.147685 | -403.139169 | -403.138225 | -403.181804 | 31.767 | CCCC1C2OC=NC12 | CCCC1C2N=COC12 | false | CCCC1C2CCCC12 | C1=NC2CC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
19,382 | 3.1156 | 2.28607 | 1.59361 | 3.2303 | 70.06 | -0.2375 | -0.0082 | 0.2293 | 828.7825 | 0.130803 | -346.580429 | -346.573599 | -346.572655 | -346.611304 | 26.585 | O=C1C2CC2C11CC1 | O=C1C2CC2C12CC2 | false | CC1C2CC2C12CC2 | O=C1C2CC2C12CC2 | 108.14 | 28.271 | 0.9854 | 1 | 0 |
122,365 | 5.50561 | 0.69687 | 0.68783 | 2.0211 | 80.15 | -0.2362 | 0.0781 | 0.3143 | 1,730.7055 | 0.18118 | -424.148163 | -424.139015 | -424.138071 | -424.183317 | 33.524 | CCCOC1C2CC1O2 | CCCOC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
26,543 | 2.43084 | 1.86599 | 1.06266 | 6.5853 | 72.28 | -0.218 | -0.0259 | 0.1921 | 1,058.7109 | 0.11431 | -454.018966 | -454.01116 | -454.010216 | -454.051371 | 29.167 | CC1=C(O)C(=O)N=CN1 | Cc1[nH]cnc(=O)c1O | false | CC1CCCC(C)C1C | O=c1cc[nH]cn1 | 126.115 | 31.2595 | -0.21608 | 3 | 2 |
64,724 | 3.97016 | 1.09159 | 1.0396 | 3.3627 | 75.56 | -0.2688 | 0.0229 | 0.2917 | 1,188.4462 | 0.147252 | -401.935307 | -401.926895 | -401.925951 | -401.968377 | 32.263 | OC1(CC#N)CC2CC12 | N#CCC1(O)CC2CC21 | false | CCCC1(C)CC2CC21 | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
114,900 | 2.90627 | 1.51311 | 1.23408 | 1.548 | 70.56 | -0.2377 | 0.0626 | 0.3004 | 1,064.0275 | 0.160008 | -460.135573 | -460.127531 | -460.126587 | -460.168418 | 30.306 | COC1CC2OCOC12 | COC1CC2OCOC12 | true | CCC1CC2CCCC12 | C1OC2CCC2O1 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
60,921 | 2.08531 | 1.25579 | 0.93819 | 2.6935 | 86.52 | -0.2396 | -0.0163 | 0.2233 | 1,371.5827 | 0.202691 | -388.295447 | -388.284407 | -388.283463 | -388.332437 | 39.197 | CC(C=O)C1C(C)C1C | CC(C=O)C1C(C)C1C | true | CCC(C)C1C(C)C1C | C1CC1 | 126.199 | 37.046 | 1.7234 | 1 | 0 |
54,948 | 3.02498 | 1.06492 | 0.95094 | 3.5036 | 81.51 | -0.2401 | -0.0286 | 0.2115 | 1,303.4241 | 0.14393 | -401.911255 | -401.90134 | -401.900396 | -401.946191 | 36.026 | CC(=O)C1NC1(C)C#C | C#CC1(C)NC1C(C)=O | false | CCC1(C)CC1C(C)C | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
44,124 | 2.47445 | 1.64646 | 1.31734 | 3.525 | 74.14 | -0.2371 | 0.0189 | 0.256 | 1,000.1445 | 0.12494 | -400.746595 | -400.73889 | -400.737946 | -400.778878 | 30.013 | O=C1CC2C(N1)C2C#C | C#CC1C2CC(=O)NC12 | false | CCC1C2CC(C)CC12 | O=C1CC2CC2N1 | 121.139 | 32.3607 | -0.2459 | 1 | 1 |
108,175 | 2.66013 | 1.44403 | 1.25128 | 2.6498 | 68.1 | -0.2207 | 0.0167 | 0.2374 | 1,049.7849 | 0.136723 | -455.119896 | -455.111655 | -455.110711 | -455.152718 | 31.445 | OCC12NC=NC1C2O | OCC12NC=NC1C2O | true | CCC12CCCC1C2C | C1=NC2CC2N1 | 128.131 | 31.2393 | -1.9079 | 4 | 3 |
128,749 | 6.75535 | 0.72966 | 0.66675 | 1.63 | 79.75 | -0.2091 | -0.0017 | 0.2074 | 1,621.5264 | 0.125109 | -434.074089 | -434.065442 | -434.064498 | -434.108926 | 29.928 | COC=NC1=CNN=C1 | COC=Nc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 125.131 | 33.7487 | 0.7159 | 3 | 1 |
11,788 | 3.84923 | 1.59606 | 1.47649 | 0.1028 | 81.24 | -0.2828 | 0.0838 | 0.3666 | 991.3202 | 0.202725 | -313.073197 | -313.065597 | -313.064653 | -313.10479 | 30.752 | CCC12CC(C1)CC2 | CCC12CCC(C1)C2 | false | CCC12CCC(C1)C2 | C1CC2CC1C2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
120,191 | 3.67422 | 0.83659 | 0.76596 | 1.9005 | 86.9 | -0.2335 | 0.0866 | 0.3201 | 1,626.4821 | 0.204735 | -388.228316 | -388.218779 | -388.217835 | -388.263031 | 36.013 | CCCC1C2OC1C2C | CCCC1C2OC1C2C | true | CCCC1C2CC1C2C | C1C2CC1O2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
86,341 | 2.20663 | 1.51246 | 1.03767 | 2.4675 | 82.85 | -0.2372 | 0.0804 | 0.3176 | 1,239.2671 | 0.192928 | -404.305366 | -404.295815 | -404.294871 | -404.340166 | 35.474 | CC1OC(C)C1N1CC1 | CC1OC(C)C1N1CC1 | true | CC1CC(C)C1C1CC1 | C1OCC1N1CC1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
87,105 | 2.92937 | 1.19031 | 0.99648 | 4.6418 | 75.86 | -0.2536 | -0.0883 | 0.1652 | 1,219.2076 | 0.133062 | -417.993863 | -417.984285 | -417.983341 | -418.028795 | 33.98 | CN1CC1(C)C(=O)C#N | CN1CC1(C)C(=O)C#N | true | CCC(C)C1(C)CC1C | C1CN1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
104,495 | 2.83567 | 1.33911 | 1.08875 | 3.5571 | 76.82 | -0.2535 | -0.0287 | 0.2248 | 1,153.4745 | 0.159373 | -423.002151 | -422.993749 | -422.992805 | -423.035145 | 32.16 | OCC1(C=O)C2CCC12 | O=CC1(CO)C2CCC21 | false | CCC1(CC)C2CCC21 | C1CC2CC12 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
95,400 | 2.07817 | 1.65014 | 1.1025 | 1.5247 | 87.43 | -0.2341 | 0.0245 | 0.2587 | 1,214.1752 | 0.206515 | -388.317824 | -388.308449 | -388.307505 | -388.35129 | 36.944 | CC1C(O)CCC=C1C | CC1=CCCC(O)C1C | false | CC1CCCC(C)C1C | C1=CCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
61,439 | 3.21806 | 0.94491 | 0.77325 | 4.1093 | 65.21 | -0.2472 | 0.0067 | 0.2539 | 1,409.0436 | 0.136335 | -492.353202 | -492.343728 | -492.342783 | -492.38865 | 33.881 | NC(=O)CC([NH3+])C([O-])=O | NC(=O)CC([NH3+])C(=O)[O-] | false | CC(C)CC(C)C(C)C | 132.119 | 25.4945 | -3.7778 | 3 | 2 | |
1,822 | 6.83336 | 2.35653 | 1.75225 | 1.4624 | 50.36 | -0.2714 | -0.0965 | 0.1749 | 633.9726 | 0.068352 | -359.388326 | -359.382918 | -359.381974 | -359.417566 | 19.81 | O=C1NC(=O)C=C1 | O=C1C=CC(=O)N1 | false | CC1CCC(C)C1 | O=C1C=CC(=O)N1 | 97.073 | 22.2897 | -0.801 | 2 | 1 |
95,558 | 2.4184 | 1.50591 | 1.09284 | 1.1665 | 87.15 | -0.2255 | -0.0227 | 0.2028 | 1,186.3492 | 0.183799 | -387.090958 | -387.082453 | -387.081509 | -387.123601 | 33.543 | CC1CC=CC=CCO1 | CC1CC=CC=CCO1 | true | CC1CCCCCCC1 | C1=CCCOCC=C1 | 124.183 | 38.311 | 1.9076 | 1 | 0 |
125,474 | 5.43361 | 1.32699 | 1.07364 | 2.8693 | 67 | -0.2504 | -0.0419 | 0.2085 | 1,037.1713 | 0.090708 | -452.74266 | -452.736064 | -452.73512 | -452.77378 | 24.878 | CC1=NC2=CON=C2O1 | Cc1nc2conc2o1 | false | CC1CC2CCCC2C1 | c1nc2conc2o1 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
36,849 | 4.3806 | 0.89275 | 0.84571 | 1.8782 | 82.13 | -0.2279 | 0.0761 | 0.304 | 1,435.1622 | 0.182533 | -387.028538 | -387.020006 | -387.019062 | -387.062556 | 32.728 | C(C1CC1)C12CC1OC2 | C1CC1CC12COC1C2 | false | C1CC1CC12CCC1C2 | C1CC1CC12COC1C2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
90,628 | 3.31322 | 1.186 | 1.09564 | 5.4365 | 77.06 | -0.2727 | 0.0315 | 0.3041 | 1,155.1164 | 0.147265 | -401.931491 | -401.922817 | -401.921873 | -401.964457 | 32.95 | CC1(C#N)C2CC(O)C12 | CC1(C#N)C2CC(O)C21 | false | CCC1(C)C2CC(C)C21 | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
79,746 | 2.35509 | 1.73635 | 1.3532 | 1.8208 | 81.39 | -0.2459 | 0.0786 | 0.3245 | 1,063.3332 | 0.182837 | -387.071234 | -387.062852 | -387.061908 | -387.103621 | 33.304 | CC1C2C3OC3CC12C | CC1C2C3OC3CC12C | true | CC1C2C3CC3CC12C | C1C2CC2C2OC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
85,080 | 3.05208 | 1.37458 | 0.99765 | 3.9075 | 70.29 | -0.2618 | -0.012 | 0.2499 | 1,165.0694 | 0.135293 | -459.004676 | -458.996388 | -458.995443 | -459.037774 | 31.45 | CC1OC(=O)C(O)C=C1 | CC1C=CC(O)C(=O)O1 | false | CC1CCC(C)C(C)C1 | O=C1CC=CCO1 | 128.127 | 30.7008 | -0.1512 | 3 | 1 |
39,569 | 3.39676 | 1.55399 | 1.12468 | 2.0893 | 76.35 | -0.2422 | 0.0093 | 0.2516 | 1,057.4914 | 0.151362 | -401.965317 | -401.958485 | -401.957541 | -401.99645 | 27.64 | C1CC2OC=NC2C=C1 | C1=CC2N=COC2CC1 | false | C1CCC2CCCC2C1 | C1=CC2N=COC2CC1 | 123.155 | 35.527 | 1.1321 | 2 | 0 |
17,771 | 6.75743 | 1.17131 | 1.12792 | 1.5802 | 64.45 | -0.2538 | 0.016 | 0.2697 | 1,047.3623 | 0.118468 | -399.715282 | -399.708253 | -399.707308 | -399.747656 | 25.562 | N=COC1C2CC1O2 | N=COC1C2CC1O2 | true | CCCC1C2CC1C2 | C1C2CC1O2 | 113.116 | 26.9347 | 0.14977 | 3 | 1 |
74,152 | 2.84904 | 1.42165 | 1.02528 | 3.5203 | 77.43 | -0.24 | -0.0505 | 0.1895 | 1,143.5328 | 0.134977 | -421.850901 | -421.842699 | -421.841755 | -421.883853 | 30.856 | CC1=CC(=O)CC11CO1 | CC1=CC(=O)CC12CO2 | false | CC1CC(C)C2(CC2)C1 | O=C1C=CC2(CO2)C1 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
46,555 | 4.03566 | 1.13765 | 1.05642 | 4.0406 | 75.64 | -0.2417 | 0.0603 | 0.302 | 1,184.9353 | 0.162296 | -419.252543 | -419.24474 | -419.243796 | -419.284849 | 30.836 | O=C1NCC2(CCC2)N1 | O=C1NCC2(CCC2)N1 | true | CC1CCC2(CCC2)C1 | O=C1NCC2(CCC2)N1 | 126.159 | 33.1164 | 0.2219 | 1 | 2 |
15,203 | 2.45371 | 1.95359 | 1.49579 | 4.0344 | 71.69 | -0.2625 | 0.011 | 0.2735 | 908.2132 | 0.117402 | -325.498804 | -325.490575 | -325.48963 | -325.531382 | 29.84 | CC1C(C#C)C1C#N | C#CC1C(C)C1C#N | false | CCC1C(C)C1CC | C1CC1 | 105.14 | 30.59 | 1.02528 | 1 | 0 |
76,472 | 3.1076 | 1.08551 | 0.99525 | 2.9893 | 81.86 | -0.2429 | 0.0305 | 0.2734 | 1,301.4754 | 0.16947 | -403.141147 | -403.131817 | -403.130873 | -403.175204 | 34.784 | CC1C(C)C11CC(=N)O1 | CC1C(C)C12CC(=N)O2 | false | CC1CC2(C1)C(C)C2C | N=C1CC2(CC2)O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
99,319 | 5.89006 | 0.60383 | 0.57169 | 2.7566 | 76.95 | -0.241 | -0.0258 | 0.2152 | 1,922.5483 | 0.168711 | -440.264981 | -440.255052 | -440.254108 | -440.301722 | 34.964 | OCC(=O)CCN1CC1 | O=C(CO)CCN1CC1 | false | CCC(C)CCC1CC1 | C1CN1 | 129.159 | 33.1498 | -0.7465 | 3 | 1 |
82,979 | 2.51532 | 1.81599 | 1.49479 | 1.647 | 79.72 | -0.2523 | 0.0623 | 0.3146 | 987.7915 | 0.185818 | -387.078159 | -387.07079 | -387.069846 | -387.109774 | 30.551 | OC1C2CC3CCC1C23 | OC1C2CCC3CC1C32 | false | CC1C2CCC3CC1C32 | C1CC2CC3CC1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
125,514 | 4.14467 | 1.0152 | 0.90066 | 3.004 | 68.63 | -0.297 | -0.0424 | 0.2546 | 1,264.4818 | 0.101485 | -429.046174 | -429.037921 | -429.036977 | -429.080786 | 27.848 | CC1=NN(CC#N)N=N1 | Cc1nnn(CC#N)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 123.119 | 28.167 | -0.4949 | 5 | 0 |
54,980 | 3.23966 | 1.03953 | 1.0061 | 2.2804 | 73.21 | -0.244 | -0.0227 | 0.2214 | 1,256.1311 | 0.145882 | -439.049132 | -439.04012 | -439.039176 | -439.083954 | 32.155 | CC(=O)C1NC11COC1 | CC(=O)C1NC12COC2 | false | CC(C)C1CC12CCC2 | C1NC12COC2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
56,253 | 5.44501 | 0.56729 | 0.53414 | 3.1105 | 84.39 | -0.2319 | -0.0082 | 0.2236 | 2,093.491 | 0.191543 | -404.340771 | -404.330232 | -404.329288 | -404.378309 | 36.862 | CC(=O)CCCN1CC1 | CC(=O)CCCN1CC1 | true | CC(C)CCCC1CC1 | C1CN1 | 127.187 | 36.355 | 0.6712 | 2 | 0 |
6,590 | 5.99331 | 1.29239 | 1.29233 | 0.9144 | 80.59 | -0.2546 | 0.0486 | 0.3032 | 1,017.9936 | 0.153213 | -310.597351 | -310.589724 | -310.588779 | -310.6287 | 30.314 | CC12CC(C1)(C2)C#C | C#CC12CC(C)(C1)C2 | false | CCC12CC(C)(C1)C2 | C1C2CC1C2 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
50,016 | 2.97038 | 1.22421 | 1.02973 | 3.2096 | 65.1 | -0.2666 | -0.0523 | 0.2143 | 1,136.7069 | 0.099077 | -473.792776 | -473.784854 | -473.78391 | -473.82587 | 28.367 | N=C1OCC11OC1C=O | N=C1OCC12OC2C=O | false | CCC1CC12CCC2C | N=C1OCC12CO2 | 127.099 | 27.3467 | -0.66963 | 4 | 1 |
32,755 | 3.26119 | 1.09318 | 0.85293 | 2.961 | 72.61 | -0.1903 | 0.0153 | 0.2056 | 1,347.2806 | 0.135963 | -455.163302 | -455.154302 | -455.153358 | -455.197915 | 32.125 | CCOC1=C(N)N=CO1 | CCOc1ocnc1N | false | CCCC1CCCC1C | c1cocn1 | 128.131 | 32.0844 | 0.6555 | 4 | 1 |
43,211 | 2.37967 | 1.69185 | 1.20134 | 2.2459 | 71.82 | -0.2446 | -0.0373 | 0.2073 | 1,027.7913 | 0.111001 | -420.564017 | -420.55616 | -420.555216 | -420.596953 | 29.123 | O=C1C2COC2C1C#C | C#CC1C(=O)C2COC12 | false | CCC1C(C)C2CCC12 | O=C1CC2OCC12 | 122.123 | 30.56 | -0.1665 | 2 | 0 |
47,806 | 2.30649 | 1.7747 | 1.21311 | 2.3769 | 72.63 | -0.2382 | -0.02 | 0.2182 | 1,044.5103 | 0.149733 | -439.075649 | -439.068049 | -439.067105 | -439.107839 | 29.513 | O=C1CCOCC2NC12 | O=C1CCOCC2NC12 | true | CC1CCCCC2CC12 | O=C1CCOCC2NC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
52,856 | 1.82154 | 1.26088 | 0.83145 | 2.1511 | 86.83 | -0.2315 | 0.039 | 0.2705 | 1,434.5182 | 0.144705 | -364.727364 | -364.717147 | -364.716203 | -364.764569 | 35.919 | CC#CC1(CC#C)CN1 | C#CCC1(C#CC)CN1 | false | CCCC1(CCC)CC1 | C1CN1 | 119.167 | 37.6337 | 0.375 | 1 | 1 |
121,649 | 5.94061 | 0.64319 | 0.6121 | 2.4111 | 78.25 | -0.2566 | 0.0036 | 0.2602 | 1,875.7727 | 0.17028 | -440.300113 | -440.290213 | -440.289269 | -440.336362 | 34.472 | CCCOC(=O)C1CN1 | CCCOC(=O)C1CN1 | true | CCCCC(C)C1CC1 | C1CN1 | 129.159 | 33.0407 | -0.0886 | 3 | 1 |
119,106 | 1.97179 | 1.05426 | 0.75147 | 1.2505 | 89.64 | -0.2276 | 0.0468 | 0.2744 | 1,615.4496 | 0.179223 | -387.049359 | -387.038596 | -387.037652 | -387.086587 | 37.902 | CCOC1(CC1)C#CC | CC#CC1(OCC)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
84,525 | 2.19618 | 1.75484 | 1.41925 | 4.1403 | 80.39 | -0.2455 | -0.0009 | 0.2445 | 1,012.9036 | 0.14906 | -364.828166 | -364.820274 | -364.81933 | -364.860379 | 30.643 | CC1C=CC2C(C#N)C12 | CC1C=CC2C(C#N)C12 | true | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 119.167 | 34.387 | 1.57808 | 1 | 0 |
2,718 | 10.97899 | 0.8812 | 0.85421 | 5.1011 | 55.52 | -0.2783 | 0.0081 | 0.2864 | 1,267.3873 | 0.123202 | -382.803358 | -382.795011 | -382.794067 | -382.837443 | 27.209 | OCCCOC=O | O=COCCCO | false | CCCCCCC | 104.105 | 23.7188 | -0.4582 | 3 | 1 | |
86,165 | 2.66633 | 1.18997 | 0.88439 | 4.5197 | 88.58 | -0.2581 | -0.0393 | 0.2188 | 1,348.5824 | 0.171331 | -366.059432 | -366.050297 | -366.049353 | -366.093312 | 34.18 | CC1CC(C)C(=C1)C#N | CC1C=C(C#N)C(C)C1 | false | CCC1CC(C)CC1C | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
41,136 | 3.25871 | 1.67679 | 1.3322 | 1.4936 | 80.43 | -0.23 | 0.0127 | 0.2427 | 997.8606 | 0.161479 | -385.870402 | -385.863429 | -385.862485 | -385.901618 | 28.604 | C1CC23C=CCC2OC13 | C1=CC23CCC2OC3C1 | false | C1CC2CC3CCC23C1 | C1=CC23CCC2OC3C1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
85,139 | 2.25283 | 1.64238 | 1.17459 | 4.2026 | 74.97 | -0.2627 | 0.0124 | 0.2751 | 1,115.3717 | 0.159283 | -423.05216 | -423.043648 | -423.042704 | -423.085458 | 31.809 | CC1OC(=O)C11CCC1 | CC1OC(=O)C12CCC2 | false | CC1CC(C)C12CCC2 | O=C1OCC12CCC2 | 126.155 | 31.838 | 1.102 | 2 | 0 |
20,779 | 3.37445 | 2.3458 | 1.39567 | 0.9304 | 60.05 | -0.2616 | -0.094 | 0.1676 | 809.1712 | 0.082679 | -414.608486 | -414.601741 | -414.600797 | -414.639547 | 24.437 | CC1=NON=CC1=O | Cc1noncc1=O | false | CC1CCCCC1C | O=c1cnonc1 | 112.088 | 25.305 | -0.26178 | 4 | 0 |
66,992 | 2.49599 | 2.03276 | 1.39556 | 3.0826 | 75.65 | -0.2378 | -0.0235 | 0.2143 | 960.3051 | 0.148529 | -401.937368 | -401.929919 | -401.928975 | -401.969005 | 29.582 | CC12C3C(CN13)CC2=O | CC12C(=O)CC3CN1C32 | false | CC1CC2CC3C2C13C | O=C1CC2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
71,337 | 3.35386 | 1.46648 | 1.22203 | 3.9978 | 71.05 | -0.2299 | 0.0213 | 0.2512 | 1,015.0088 | 0.123491 | -437.809324 | -437.801794 | -437.80085 | -437.841428 | 28.889 | OC12CC3C1N(C=O)C23 | O=CN1C2C3CC2(O)C31 | false | CCC1C2C3CC2(C)C13 | C1C2C3NC2C13 | 125.127 | 28.5358 | -1.0398 | 2 | 1 |
50,869 | 3.66499 | 0.90709 | 0.75113 | 5.4325 | 71.37 | -0.2482 | -0.0324 | 0.2158 | 1,455.1834 | 0.135842 | -455.161139 | -455.152146 | -455.151202 | -455.196044 | 31.552 | O=CNC(=O)CC1CN1 | O=CNC(=O)CC1CN1 | true | CCCC(C)CC1CC1 | C1CN1 | 128.131 | 30.6144 | -1.3791 | 3 | 2 |
49,440 | 2.70822 | 1.72912 | 1.60839 | 3.4021 | 74.18 | -0.2331 | -0.0298 | 0.2033 | 928.3238 | 0.149349 | -401.915377 | -401.908241 | -401.907296 | -401.947013 | 28.075 | O=CC1C2CCC3C2N13 | O=CC1C2CCC3C2N13 | true | CCC1C2CCC3C1C23 | C1CC2C3C1CN23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
86,287 | 1.84065 | 1.63436 | 1.15342 | 3.5724 | 72.95 | -0.2485 | 0.0205 | 0.269 | 1,132.8822 | 0.148513 | -435.255726 | -435.246439 | -435.245495 | -435.289443 | 35.049 | NC1CC(O)C1(N)C#N | N#CC1(N)C(N)CC1O | false | CCC1(C)C(C)CC1C | C1CCC1 | 127.147 | 31.1306 | -1.70062 | 4 | 3 |
43,703 | 4.71109 | 1.21859 | 1.09448 | 1.6877 | 74.64 | -0.248 | 0.0222 | 0.2702 | 1,103.5898 | 0.137648 | -417.934111 | -417.927113 | -417.926169 | -417.965598 | 28.066 | N=C1CC2(O1)C1CC2N1 | N=C1CC2(O1)C1CC2N1 | true | CC1CC2(C1)C1CC2C1 | N=C1CC2(O1)C1CC2N1 | 124.143 | 31.4884 | -0.13313 | 3 | 2 |
56,205 | 3.81086 | 0.86666 | 0.81008 | 1.906 | 68.49 | -0.2422 | 0.0255 | 0.2678 | 1,425.8569 | 0.146684 | -476.215562 | -476.20621 | -476.205266 | -476.25166 | 32.82 | NC(=O)COC1COC1 | NC(=O)COC1COC1 | true | CC(C)CCC1CCC1 | C1COC1 | 131.131 | 29.7534 | -1.1129 | 3 | 1 |
64,918 | 2.2465 | 1.48126 | 1.04288 | 2.4555 | 76.28 | -0.254 | -0.0387 | 0.2152 | 1,172.5218 | 0.130399 | -421.787849 | -421.777812 | -421.776868 | -421.822858 | 35.85 | CC1(OC1(C)C#C)C=O | C#CC1(C)OC1(C)C=O | false | CCC1(C)CC1(C)CC | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
62,028 | 4.1077 | 0.67105 | 0.62339 | 5.3954 | 74.56 | -0.241 | 0.0192 | 0.2602 | 1,766.0947 | 0.157634 | -456.404478 | -456.39378 | -456.392836 | -456.442867 | 36.238 | CN(CCC(N)=O)C=O | CN(C=O)CCC(N)=O | false | CCC(C)CCC(C)C | 130.147 | 32.5054 | -1.05 | 2 | 1 | |
13,941 | 3.24005 | 1.74733 | 1.45207 | 1.4057 | 74.46 | -0.2476 | 0.0747 | 0.3223 | 957.1791 | 0.177704 | -348.982972 | -348.975099 | -348.974154 | -349.014994 | 30.704 | OC1CCC11CCC1 | OC1CCC12CCC2 | false | CC1CCC12CCC2 | C1CC2(C1)CCC2 | 112.172 | 31.5248 | 1.3114 | 1 | 1 |
129,664 | 3.47845 | 1.30274 | 0.95435 | 5.7495 | 68.3 | -0.2325 | -0.059 | 0.1735 | 1,139.852 | 0.101718 | -466.184162 | -466.175796 | -466.174852 | -466.217217 | 29.958 | NC1=C(N)N(C=O)N=N1 | Nc1nnn(C=O)c1N | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 127.107 | 30.9953 | -1.5192 | 6 | 2 |
69,498 | 2.96438 | 1.41387 | 1.30318 | 0.8369 | 77.89 | -0.2209 | 0.0771 | 0.2979 | 1,078.6134 | 0.171087 | -403.111917 | -403.103784 | -403.10284 | -403.143855 | 33.266 | CC12CN1CC1(O)CC21 | CC12CN1CC1(O)CC12 | false | CC12CC3CC3(C)C1C2 | C1C2CN3CC3C12 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
42,660 | 2.51056 | 1.89664 | 1.72636 | 2.9439 | 74.27 | -0.2279 | -0.0165 | 0.2114 | 899.9854 | 0.151521 | -401.964178 | -401.957482 | -401.956538 | -401.995223 | 27.2 | O=C1C2C3CC1CCN23 | O=C1C2CCN3C(C2)C13 | false | CC1C2CCC3C(C2)C13 | O=C1C2CCN3C(C2)C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
27,072 | 3.08027 | 1.26229 | 0.89973 | 6.0147 | 76.12 | -0.1898 | 0.0244 | 0.2141 | 1,222.4644 | 0.126444 | -434.120149 | -434.111765 | -434.110821 | -434.153283 | 31.34 | NC1=C(NC=O)C=CN1 | Nc1[nH]ccc1NC=O | false | CCCC1CCCC1C | c1cc[nH]c1 | 125.131 | 34.8918 | 0.1652 | 2 | 3 |
22,254 | 2.67009 | 1.14608 | 0.86838 | 3.1733 | 78.49 | -0.2378 | -0.0263 | 0.2115 | 1,363.0391 | 0.156176 | -456.330756 | -456.319924 | -456.31898 | -456.367317 | 37.254 | CN(C)C(=O)C(C)=NO | CC(=NO)C(=O)N(C)C | false | CCC(C)C(C)C(C)C | 130.147 | 33.5895 | -0.0753 | 3 | 1 | |
102,459 | 2.8034 | 0.88257 | 0.75465 | 1.8442 | 75.79 | -0.2425 | -0.0168 | 0.2257 | 1,576.5545 | 0.179857 | -461.37647 | -461.365528 | -461.364583 | -461.413514 | 38.384 | CCC(=O)C(CO)CO | CCC(=O)C(CO)CO | true | CCC(C)C(CC)CC | 132.159 | 32.9596 | -0.4337 | 3 | 2 |
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