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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
40,941 | 3.31628 | 1.36119 | 1.21383 | 2.223 | 75.83 | -0.2451 | 0.0153 | 0.2604 | 1,082.1105 | 0.160246 | -423.006745 | -422.998948 | -422.998003 | -423.039335 | 30.032 | C1OCC11CC=CCO1 | C1=CCC2(COC2)OC1 | false | C1CCC2(CC1)CCC2 | C1=CCC2(COC2)OC1 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
131,785 | 4.91671 | 0.87787 | 0.79453 | 4.0807 | 69.95 | -0.2572 | -0.0923 | 0.165 | 1,374.4519 | 0.111718 | -450.063057 | -450.054754 | -450.05381 | -450.097364 | 28.93 | OCCC1=CN=NN=N1 | OCCc1cnnnn1 | false | CCCC1CCCCC1 | c1cnnnn1 | 126.119 | 28.4118 | -1.1986 | 5 | 1 |
69,965 | 2.40539 | 1.84046 | 1.34417 | 1.6726 | 84.95 | -0.2136 | 0.0781 | 0.2918 | 1,064.4937 | 0.194115 | -367.154993 | -367.146472 | -367.145528 | -367.18726 | 34.582 | CC12CN1C1CCC21C | CC12CCC1N1CC12C | false | CC12CCC1C1CC12C | C1CC2C1C1CN21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
79,392 | 2.16818 | 1.72212 | 1.5313 | 1.6585 | 75.31 | -0.2418 | 0.0554 | 0.2972 | 1,005.5088 | 0.157549 | -422.953116 | -422.944323 | -422.943379 | -422.986005 | 33.88 | CC12CC3C1C(O)C23O | CC12CC3C1C(O)C32O | false | CC1C2C3CC2(C)C13C | C1C2C3CC2C13 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
62,459 | 3.59252 | 1.17865 | 1.16703 | 1.1205 | 82.34 | -0.2353 | 0.0351 | 0.2704 | 1,151.6686 | 0.159127 | -385.854113 | -385.845542 | -385.844598 | -385.88685 | 33.533 | OC1(C#C)C2CCCC12 | C#CC1(O)C2CCCC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2C1 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
119,906 | 2.70719 | 0.86701 | 0.8105 | 2.1106 | 82.92 | -0.2295 | 0.0654 | 0.2949 | 1,590.9173 | 0.202366 | -425.412886 | -425.401704 | -425.40076 | -425.449357 | 40.871 | CCCC1C(O)C1(C)O | CCCC1C(O)C1(C)O | true | CCCC1C(C)C1(C)C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
34,759 | 5.10656 | 1.20234 | 1.10847 | 2.7093 | 72.64 | -0.2575 | 0.026 | 0.2834 | 1,065.9405 | 0.12671 | -400.71569 | -400.709112 | -400.708167 | -400.746737 | 26.137 | N#CC1C2C3COC2C13 | N#CC1C2C3COC2C13 | true | CCC1C2C3CCC2C13 | C1OC2C3CC2C13 | 121.139 | 29.313 | 0.40078 | 2 | 0 |
121,100 | 4.85364 | 0.68872 | 0.63682 | 1.338 | 82.62 | -0.2387 | 0.0763 | 0.315 | 1,801.3718 | 0.205442 | -425.434352 | -425.424173 | -425.423229 | -425.470378 | 36.814 | CC1CC(CCO)CO1 | CC1CC(CCO)CO1 | true | CCCC1CCC(C)C1 | C1CCOC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
72,358 | 2.3274 | 1.86648 | 1.4178 | 0.145 | 87.04 | -0.2327 | 0.02 | 0.2527 | 1,028.9317 | 0.184592 | -349.984971 | -349.977215 | -349.976271 | -350.016975 | 31.766 | CC12CC=CC1C=CC2 | CC12CC=CC1C=CC2 | true | CC12CCCC1CCC2 | C1=CC2C=CCC2C1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
105,568 | 1.99723 | 1.57015 | 1.31616 | 4.1787 | 70.83 | -0.2484 | -0.0089 | 0.2395 | 1,070.2293 | 0.1227 | -437.852756 | -437.843735 | -437.842791 | -437.886592 | 32.457 | CNC1(COC1=O)C#C | C#CC1(NC)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 125.127 | 31.5827 | -0.8654 | 3 | 1 |
13,464 | 3.64845 | 1.12041 | 1.0483 | 2.0643 | 63.71 | -0.2394 | 0.0538 | 0.2932 | 1,173.192 | 0.152293 | -422.040679 | -422.031543 | -422.030599 | -422.074944 | 32.946 | OCCC1C(O)C1O | OCCC1C(O)C1O | true | CCCC1C(C)C1C | C1CC1 | 118.132 | 27.2064 | -1.2796 | 3 | 3 |
27,024 | 2.95744 | 1.3569 | 0.93204 | 4.0641 | 79.28 | -0.1844 | -0.0021 | 0.1823 | 1,171.9991 | 0.10078 | -432.858373 | -432.849951 | -432.849007 | -432.891105 | 31.816 | NC1=C(OC(=N)N1)C#C | C#Cc1oc(=N)[nH]c1N | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 123.115 | 31.2608 | -0.34933 | 3 | 3 |
132,012 | 2.3302 | 1.83629 | 1.03347 | 2.5249 | 72.32 | -0.2236 | -0.0266 | 0.197 | 1,071.5237 | 0.112818 | -461.943993 | -461.936265 | -461.935321 | -461.976284 | 29.028 | CC1=C(F)OC=CC1=N | Cc1c(F)occc1=N | false | CC1CCCC(C)C1C | N=c1ccocc1 | 127.118 | 29.2577 | 1.20659 | 2 | 1 |
109,496 | 2.19525 | 1.71445 | 1.00004 | 2.0704 | 67.36 | -0.2537 | -0.0492 | 0.2045 | 1,139.6716 | 0.12291 | -475.030337 | -475.021718 | -475.020774 | -475.06442 | 30.552 | COC1C(=O)COC1=N | COC1C(=N)OCC1=O | false | CCC1C(C)CCC1C | N=C1CC(=O)CO1 | 129.115 | 29.4827 | -0.42203 | 4 | 1 |
105,546 | 2.31108 | 1.34206 | 1.05726 | 3.2675 | 78.03 | -0.2351 | 0.0688 | 0.3038 | 1,229.0936 | 0.182004 | -424.17611 | -424.16668 | -424.165736 | -424.21175 | 34.617 | OCC1(COC1)C1CC1 | OCC1(C2CC2)COC1 | false | CCC1(C2CC2)CCC1 | C1CC1C1COC1 | 128.171 | 33.0618 | 0.4053 | 2 | 1 |
35,746 | 3.26793 | 1.21971 | 1.09851 | 4.0882 | 75.99 | -0.2495 | 0.0206 | 0.2702 | 1,156.7775 | 0.148203 | -401.952828 | -401.944688 | -401.943744 | -401.986755 | 30.832 | N#CC1CCC2(CC2)O1 | N#CC1CCC2(CC2)O1 | true | CCC1CCC2(CC2)C1 | C1COC2(C1)CC2 | 123.155 | 31.685 | 1.22158 | 2 | 0 |
51,806 | 4.2612 | 0.95514 | 0.85623 | 5.1337 | 73.68 | -0.2488 | 0.0126 | 0.2614 | 1,341.1207 | 0.148932 | -439.092867 | -439.084838 | -439.083894 | -439.126708 | 29.754 | O=COC1CCC2NC12 | O=COC1CCC2NC21 | false | CCCC1CCC2CC12 | C1CC2NC2C1 | 127.143 | 30.8827 | -0.3378 | 3 | 1 |
27,642 | 2.90511 | 1.2779 | 0.89745 | 4.3001 | 86.93 | -0.2022 | 0.0117 | 0.2139 | 1,282.6677 | 0.13503 | -380.900236 | -380.890987 | -380.890043 | -380.934204 | 33.7 | CC1=NC(C#C)=C(C)N1 | C#Cc1nc(C)[nH]c1C | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 120.155 | 35.9967 | 1.00784 | 1 | 1 |
29,919 | 3.4227 | 1.32238 | 0.96157 | 7.8061 | 76.18 | -0.218 | 0.0001 | 0.2181 | 1,154.8902 | 0.114608 | -413.042018 | -413.033562 | -413.032618 | -413.075205 | 30.317 | CN1C=NC(C#N)=C1N | Cn1cnc(C#N)c1N | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 122.131 | 32.3354 | -0.12602 | 4 | 1 |
90,645 | 3.55751 | 1.09956 | 1.03822 | 4.4169 | 82.08 | -0.2237 | 0.0327 | 0.2564 | 1,235.0421 | 0.158693 | -382.03521 | -382.026317 | -382.025373 | -382.068453 | 33.421 | CN1CC2C1C2(C)C#N | CN1CC2C1C2(C)C#N | true | CCC1(C)C2CC(C)C21 | C1NC2CC12 | 122.171 | 33.628 | 0.46008 | 2 | 0 |
24,201 | 4.15075 | 1.60218 | 1.3974 | 3.6167 | 74.22 | -0.1954 | 0.021 | 0.2164 | 918.0739 | 0.129792 | -396.892242 | -396.886191 | -396.885247 | -396.922627 | 25.023 | C1C2NC1C1=C2NC=N1 | c1nc2c([nH]1)C1CC2N1 | false | C1CC2C3CC(C3)C2C1 | c1nc2c([nH]1)C1CC2N1 | 121.143 | 31.8224 | 0.4988 | 2 | 2 |
99,866 | 2.04216 | 1.38445 | 1.04031 | 5.1292 | 78.66 | -0.2661 | 0.0247 | 0.2909 | 1,263.895 | 0.180698 | -420.419007 | -420.408262 | -420.407318 | -420.454146 | 39.68 | CCC(N)(C#N)C(C)O | CCC(N)(C#N)C(C)O | true | CCC(C)(CC)C(C)C | 128.175 | 34.5032 | -0.00172 | 3 | 2 | |
9,303 | 5.86629 | 0.89607 | 0.8386 | 5.0998 | 74.26 | -0.2566 | -0.0387 | 0.2179 | 1,374.0942 | 0.141318 | -360.058962 | -360.049657 | -360.048713 | -360.0934 | 32.618 | CCCN=C(N)C#N | CCCN=C(N)C#N | true | CCCCC(C)CC | 111.148 | 32.3934 | 0.27718 | 2 | 1 | |
58,289 | 2.41637 | 1.04254 | 0.93078 | 1.3634 | 75.53 | -0.2689 | 0.0117 | 0.2805 | 1,402.2222 | 0.178643 | -461.412595 | -461.401516 | -461.400571 | -461.449659 | 39.019 | CC(O)C(C)OC(C)=O | CC(=O)OC(C)C(C)O | false | CC(C)CC(C)C(C)C | 132.159 | 32.9088 | 0.3188 | 3 | 1 | |
74,053 | 2.84697 | 1.38214 | 0.96253 | 8.1738 | 77 | -0.2165 | -0.0598 | 0.1567 | 1,165.1671 | 0.124959 | -437.94041 | -437.932106 | -437.931162 | -437.973472 | 31.094 | NC1=CC(=O)C(=O)CC1 | NC1=CC(=O)C(=O)CC1 | true | CC1CCC(C)C(C)C1 | O=C1C=CCCC1=O | 125.127 | 31.5184 | -0.239 | 3 | 1 |
43,217 | 2.89239 | 1.81394 | 1.61016 | 1.5769 | 70.21 | -0.2376 | -0.0215 | 0.2161 | 888.7048 | 0.138534 | -421.815893 | -421.80947 | -421.808526 | -421.846533 | 26.532 | O=C1C2CCC3OC2C13 | O=C1C2CCC3OC2C13 | true | CC1C2CCC3CC2C31 | O=C1C2CCC3OC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
30,851 | 2.76286 | 1.21078 | 0.89398 | 0.9789 | 81.18 | -0.1731 | 0.0516 | 0.2247 | 1,336.3338 | 0.158785 | -419.232453 | -419.222375 | -419.221431 | -419.267941 | 36.046 | CNC1=C(O)C=C(C)N1 | CNc1[nH]c(C)cc1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 126.159 | 36.7412 | 1.07042 | 2 | 3 |
132,692 | 3.22171 | 1.35338 | 0.95303 | 0.849 | 64.38 | -0.2203 | -0.0239 | 0.1963 | 1,102.1634 | 0.089724 | -497.913609 | -497.906447 | -497.905503 | -497.945088 | 27.801 | OC1=NC=C(O)C(F)=C1 | Oc1cc(F)c(O)cn1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 129.09 | 27.5246 | 0.6319 | 3 | 2 |
63,529 | 2.81075 | 1.32775 | 1.19558 | 0.201 | 89.94 | -0.2326 | 0.088 | 0.3205 | 1,193.3678 | 0.204972 | -351.120067 | -351.110948 | -351.110004 | -351.153247 | 36.232 | CC1(C)CC11CC2CC12 | CC1(C)CC12CC1CC12 | false | CC1(C)CC12CC1CC12 | C1C2CC3(CC3)C12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
30,762 | 2.17766 | 1.0337 | 0.70415 | 2.4297 | 77.32 | -0.2132 | -0.0767 | 0.1365 | 1,571.8642 | 0.131821 | -455.153188 | -455.141821 | -455.140877 | -455.192255 | 38.314 | NC1=COC(C[NH3+])=C1[O-] | Nc1coc(C[NH3+])c1[O-] | false | CCC1CCC(C)C1C | c1ccoc1 | 128.131 | 29.1585 | -1.3227 | 3 | 2 |
42,641 | 3.10072 | 1.48918 | 1.24326 | 2.6863 | 79.78 | -0.2557 | 0.0044 | 0.2601 | 1,016.7321 | 0.112767 | -379.572499 | -379.565296 | -379.564352 | -379.604094 | 28.478 | N=C1C2CC3N1C23C#C | C#CC12C3CC1N2C3=N | false | CCC12C3CC1C2C3C | N=C1C2CC3C2N13 | 118.139 | 33.0247 | 0.05337 | 1 | 1 |
91,587 | 3.16314 | 1.10997 | 0.95399 | 2.5674 | 69.42 | -0.2496 | -0.0054 | 0.2442 | 1,242.141 | 0.133487 | -458.935793 | -458.927185 | -458.926241 | -458.96954 | 31.36 | CC1OC2CC12OC=O | CC1OC2CC12OC=O | true | CCCC12CC1CC2C | C1OC2CC12 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
65,158 | 2.53366 | 1.24328 | 1.08726 | 0.7458 | 88.94 | -0.2329 | 0.0485 | 0.2814 | 1,240.337 | 0.180961 | -349.896567 | -349.887216 | -349.886272 | -349.930524 | 36.557 | CC1(CC1)C1CC1C#C | C#CC1CC1C1(C)CC1 | false | CCC1CC1C1(C)CC1 | C1CC1C1CC1 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
1,103 | 3.38775 | 2.35583 | 1.99745 | 4.672 | 56.9 | -0.24 | 0.0336 | 0.2736 | 738.2224 | 0.133636 | -362.945802 | -362.936966 | -362.936022 | -362.978979 | 31.741 | CC(C)(O)C(N)=O | CC(C)(O)C(N)=O | true | CC(C)C(C)(C)C | 103.121 | 25.4922 | -0.7574 | 2 | 2 | |
108,746 | 2.77547 | 1.35095 | 0.91389 | 5.1449 | 74.94 | -0.2369 | -0.0613 | 0.1756 | 1,208.4738 | 0.113378 | -454.014292 | -454.005964 | -454.00502 | -454.047793 | 29.92 | CNC1=CC(=O)OC1=N | CNC1=CC(=O)OC1=N | true | CCC1CC(C)CC1C | N=C1C=CC(=O)O1 | 126.115 | 30.9614 | -0.37623 | 4 | 2 |
55,278 | 2.36349 | 1.40484 | 1.11026 | 3.5976 | 83.56 | -0.2306 | 0.0362 | 0.2668 | 1,227.2397 | 0.191955 | -404.385648 | -404.375186 | -404.374242 | -404.421538 | 37.711 | CC(=O)N1CCC1(C)C | CC(=O)N1CCC1(C)C | true | CC(C)C1CCC1(C)C | C1CNC1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
58,473 | 2.34939 | 1.24782 | 1.09663 | 1.4778 | 82.03 | -0.243 | 0.0702 | 0.3132 | 1,272.1972 | 0.201649 | -425.416363 | -425.405169 | -425.404225 | -425.451843 | 41.998 | CC(O)C1(C)CC1(C)O | CC(O)C1(C)CC1(C)O | true | CC(C)C1(C)CC1(C)C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
47,649 | 2.31653 | 1.76927 | 1.15805 | 3.3284 | 74.49 | -0.2576 | -0.025 | 0.2326 | 1,065.5405 | 0.149208 | -439.061662 | -439.05363 | -439.052686 | -439.094526 | 30.498 | N=C1COCC=CCO1 | N=C1COCC=CCO1 | true | CC1CCCCCCC1 | N=C1COCC=CCO1 | 127.143 | 33.6377 | 0.56667 | 3 | 1 |
85,461 | 2.41113 | 1.44171 | 1.07186 | 3.077 | 78.95 | -0.2604 | 0.0211 | 0.2815 | 1,166.5529 | 0.147091 | -401.940238 | -401.931511 | -401.930567 | -401.973667 | 33.01 | CC1CC(=N)OC1C#C | C#CC1OC(=N)CC1C | false | CCC1CC(C)CC1C | N=C1CCCO1 | 123.155 | 35.2137 | 1.02187 | 2 | 1 |
96,703 | 3.15797 | 1.06988 | 0.87094 | 2.5667 | 70.91 | -0.2515 | -0.0772 | 0.1743 | 1,337.4727 | 0.119646 | -475.056834 | -475.046758 | -475.045814 | -475.093254 | 33.57 | CN=C(OC(C)=O)C=O | CN=C(C=O)OC(C)=O | false | CCC(CC)CC(C)C | 129.115 | 31.189 | -0.2233 | 4 | 0 | |
112,576 | 3.13316 | 0.92541 | 0.84242 | 5.1456 | 79.95 | -0.2756 | 0.0387 | 0.3144 | 1,436.1306 | 0.169836 | -403.154184 | -403.144424 | -403.14348 | -403.189169 | 35.677 | CC1(CC(CO)C1)C#N | CC1(C#N)CC(CO)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
95,958 | 2.56814 | 1.45308 | 1.15808 | 1.538 | 84.72 | -0.2386 | 0.0787 | 0.3173 | 1,180.7431 | 0.206973 | -388.292546 | -388.283745 | -388.2828 | -388.326184 | 34.298 | CC1OCCC11CCC1 | CC1OCCC12CCC2 | false | CC1CCCC12CCC2 | C1CC2(C1)CCOC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
86,417 | 2.1272 | 1.96889 | 1.42068 | 1.247 | 77.62 | -0.236 | 0.0813 | 0.3173 | 1,034.4142 | 0.183153 | -424.218097 | -424.20983 | -424.208886 | -424.250525 | 32.843 | CC1OC(C)C2CC1O2 | CC1OC(C)C2CC1O2 | true | CC1CC(C)C2CC1C2 | C1OCC2CC1O2 | 128.171 | 33.287 | 0.9511 | 2 | 0 |
97,704 | 2.66957 | 0.85776 | 0.7142 | 2.9497 | 87.91 | -0.2386 | -0.0164 | 0.2222 | 1,656.4388 | 0.156721 | -385.869072 | -385.859033 | -385.858089 | -385.907151 | 35.298 | CCC#CC1(CC1)C=O | CCC#CC1(C=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
100,911 | 2.27342 | 1.03847 | 0.75194 | 2.7405 | 75.83 | -0.2437 | -0.0163 | 0.2274 | 1,506.2881 | 0.178935 | -461.357633 | -461.346475 | -461.345531 | -461.394585 | 39.017 | CC(CO)C(CO)C=O | CC(CO)C(C=O)CO | false | CCC(C)C(CC)CC | 132.159 | 32.8896 | -0.5778 | 3 | 2 | |
95,694 | 2.89552 | 1.19797 | 0.94216 | 4.5163 | 78.8 | -0.2565 | 0.0177 | 0.2742 | 1,293.9128 | 0.183921 | -424.279887 | -424.271197 | -424.270252 | -424.313184 | 33.456 | CC1CCOC(=O)CC1 | CC1CCOC(=O)CC1 | true | CC1CCCC(C)CC1 | O=C1CCCCCO1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
111,448 | 2.86928 | 1.50913 | 1.19624 | 2.9953 | 73.62 | -0.2288 | 0.0593 | 0.2881 | 1,067.674 | 0.161809 | -419.143856 | -419.136074 | -419.13513 | -419.17633 | 30.732 | OCC1C2NC2C2NC12 | OCC1C2NC2C2NC12 | true | CCC1C2CC2C2CC12 | C1C2NC2C2NC12 | 126.159 | 31.9992 | -1.7107 | 3 | 3 |
19,537 | 4.43343 | 1.73939 | 1.6356 | 0.7645 | 77.14 | -0.2231 | 0.0375 | 0.2607 | 844.5931 | 0.131403 | -309.387969 | -309.38146 | -309.380515 | -309.418319 | 26.429 | C#CC12C3CC1CC23 | C#CC12C3CC1C2C3 | false | CCC12C3CC1C2C3 | C1C2CC3C1C23 | 104.152 | 30.97 | 1.2756 | 0 | 0 |
128,590 | 6.8073 | 0.87935 | 0.78264 | 4.4089 | 73.58 | -0.2318 | -0.0475 | 0.1843 | 1,381.8016 | 0.112853 | -453.960309 | -453.95222 | -453.951276 | -453.993505 | 28.743 | COC1=CN(C=O)N=C1 | COc1cnn(C=O)c1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 126.115 | 30.9275 | -0.07 | 4 | 0 |
12,848 | 2.99339 | 2.45334 | 1.79508 | 2.3964 | 65.21 | -0.247 | 0.0038 | 0.2508 | 778.3266 | 0.131389 | -383.728636 | -383.721927 | -383.720983 | -383.759203 | 26.453 | OC12COC1CC=C2 | OC12C=CCC1OC2 | false | CC12CCCC1CC2 | C1=CC2COC2C1 | 112.128 | 28.4468 | 0.0762 | 2 | 1 |
111,152 | 4.04431 | 1.03542 | 0.95514 | 2.6065 | 80.3 | -0.2365 | 0.077 | 0.3135 | 1,317.2451 | 0.170356 | -403.04138 | -403.032979 | -403.032035 | -403.074405 | 32.604 | CCC1C2OC1C21CN1 | CCC1C2OC1C21CN1 | true | CCC1C2CC1C21CC1 | C1C2OC1C21CN1 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
75,950 | 2.26508 | 1.84701 | 1.06459 | 4.4861 | 75.3 | -0.2158 | 0.0048 | 0.2206 | 1,119.6892 | 0.147988 | -439.138861 | -439.130116 | -439.129171 | -439.172416 | 32.083 | CN1C(=O)OCC=C1C | CC1=CCOC(=O)N1C | false | CC1CCCC(C)C1C | O=C1NC=CCO1 | 127.143 | 32.868 | 0.9722 | 2 | 0 |
42,384 | 3.3615 | 0.97151 | 0.75369 | 5.3915 | 77.35 | -0.2605 | -0.0621 | 0.1983 | 1,391.8667 | 0.086447 | -415.556772 | -415.54762 | -415.546676 | -415.591713 | 32.157 | N=C(NC(=O)C#C)C#C | C#CC(=N)NC(=O)C#C | false | CCC(C)CC(C)CC | 120.111 | 33.5354 | -0.65373 | 2 | 2 | |
33,592 | 4.12465 | 1.52676 | 1.38109 | 0.5827 | 71.5 | -0.2456 | 0.0123 | 0.2579 | 915.8048 | 0.101029 | -399.410135 | -399.403826 | -399.402881 | -399.440733 | 25.708 | C#CC12C3C4OC1C4N23 | C#CC12C3OC4C3N1C42 | false | CCC12C3CC4C3C1C42 | O1C2C3C1C1C2N31 | 119.123 | 29.64 | -0.7942 | 2 | 0 |
92,777 | 3.36908 | 1.18174 | 0.89898 | 2.3642 | 69.9 | -0.2515 | -0.0903 | 0.1611 | 1,212.5438 | 0.111562 | -457.802524 | -457.794259 | -457.793315 | -457.835891 | 29.679 | OC1CC=C(C=O)C1=O | O=CC1=CCC(O)C1=O | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 126.111 | 29.7778 | -0.5546 | 3 | 1 |
18,578 | 3.13743 | 2.24541 | 1.82012 | 1.4971 | 71.71 | -0.2403 | 0.0178 | 0.2581 | 806.7944 | 0.156073 | -347.802474 | -347.795732 | -347.794788 | -347.833196 | 27.277 | OC1CC2C=CCC12 | OC1CC2C=CCC12 | true | CC1CC2CCCC12 | C1=CC2CCC2C1 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
16,330 | 2.86494 | 1.81281 | 1.38697 | 1.3945 | 74.64 | -0.2477 | 0.0732 | 0.321 | 982.6826 | 0.177044 | -348.975785 | -348.967417 | -348.966473 | -349.008375 | 31.931 | CC1CC2CC12CO | CC1CC2CC12CO | true | CCC12CC1CC2C | C1CC2CC12 | 112.172 | 31.4068 | 1.0248 | 1 | 1 |
40,002 | 3.4422 | 1.49892 | 1.39234 | 0.3201 | 78.47 | -0.2111 | 0.0894 | 0.3005 | 1,014.3267 | 0.173097 | -403.09093 | -403.08378 | -403.082835 | -403.122201 | 29.991 | C1CC11CN2CC(C2)O1 | C1C2CN1CC1(CC1)O2 | false | C1C2CC1CC1(CC1)C2 | C1C2CN1CC1(CC1)O2 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
82,189 | 2.88279 | 1.60597 | 1.30672 | 1.8997 | 66.05 | -0.2529 | 0.0631 | 0.316 | 985.7529 | 0.135709 | -458.921671 | -458.913966 | -458.913022 | -458.953454 | 30.839 | OC1C2OC2C2(O)CC12 | OC1C2OC2C2(O)CC12 | true | CC1C2CC2C2(C)CC12 | C1C2CC2C2OC12 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
29,452 | 3.34582 | 1.6573 | 1.11595 | 3.0097 | 72.79 | -0.2011 | 0.0135 | 0.2146 | 1,026.6955 | 0.114874 | -416.845272 | -416.837902 | -416.836958 | -416.87704 | 27.82 | CC1=CNC2=C1N=CO2 | Cc1c[nH]c2ocnc12 | false | CC1CCC2CCCC12 | c1cc2ncoc2[nH]1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
7,586 | 3.17114 | 1.58694 | 1.5104 | 1.9914 | 63.2 | -0.2538 | 0.0501 | 0.3039 | 940.7712 | 0.151832 | -422.050536 | -422.041831 | -422.040887 | -422.083474 | 32.24 | CC(O)C1(O)COC1 | CC(O)C1(O)COC1 | true | CC(C)C1(C)CCC1 | C1COC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
44,050 | 2.61555 | 1.7084 | 1.55431 | 1.9394 | 71.24 | -0.2479 | -0.0343 | 0.2136 | 938.8181 | 0.135369 | -421.763838 | -421.75643 | -421.755486 | -421.795752 | 29.015 | O=C1CC23CCC12CO3 | O=C1CC23CCC12CO3 | true | CC1CC23CCC12CC3 | O=C1CC23CCC12CO3 | 124.139 | 29.974 | 0.5084 | 2 | 0 |
79,642 | 2.16667 | 1.98266 | 1.61114 | 2.5703 | 72.83 | -0.229 | 0.0526 | 0.2816 | 943.8802 | 0.161432 | -422.989808 | -422.982386 | -422.981442 | -423.02112 | 30.981 | OC1C2C3CC3C(O)C12 | OC1C2CC2C2C(O)C12 | false | CC1C2CC2C2C(C)C12 | C1C2CC2C2CC12 | 126.155 | 30.5906 | -0.3961 | 2 | 2 |
63,172 | 2.29146 | 1.60236 | 1.28571 | 2.3737 | 77.81 | -0.2196 | 0.0633 | 0.2828 | 1,098.5126 | 0.182114 | -424.224953 | -424.215851 | -424.214907 | -424.257919 | 35.899 | CC1(O)C2CCCC12O | CC1(O)C2CCCC21O | false | CC1(C)C2CCCC21C | C1CC2CC2C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
3,585 | 4.95886 | 3.3154 | 2.6584 | 1.0837 | 55.66 | -0.2262 | 0.066 | 0.2922 | 554.1915 | 0.11562 | -324.528533 | -324.523435 | -324.522491 | -324.557075 | 20.587 | C1C2C3OC3CN12 | C1C2OC2C2CN12 | false | C1C2CC2C2CC12 | C1C2OC2C2CN12 | 97.117 | 24.022 | -0.5484 | 2 | 0 |
4,733 | 6.85909 | 1.38347 | 1.15256 | 5.5698 | 62.84 | -0.2308 | -0.06 | 0.1709 | 934.526 | 0.073831 | -393.615452 | -393.608849 | -393.607905 | -393.646206 | 24.063 | NC1=COC(=N1)C#N | N#Cc1nc(N)co1 | false | CCC1CCC(C)C1 | c1cocn1 | 109.088 | 25.6304 | 0.12848 | 4 | 1 |
49,863 | 3.56987 | 1.29378 | 1.05262 | 3.8627 | 61.93 | -0.2573 | -0.043 | 0.2143 | 1,073.2221 | 0.100779 | -473.833447 | -473.825984 | -473.82504 | -473.866292 | 26.984 | O=CC1OC(=O)C2NC12 | O=CC1OC(=O)C2NC12 | true | CCC1CC(C)C2CC12 | O=C1OCC2NC12 | 127.099 | 26.6557 | -1.5489 | 4 | 1 |
76,379 | 2.43788 | 1.17677 | 1.1496 | 2.9123 | 76.61 | -0.2356 | 0.032 | 0.2675 | 1,235.6976 | 0.168885 | -440.3172 | -440.306834 | -440.30589 | -440.352132 | 38.179 | CC1C(C)C1(O)C(N)=O | CC1C(C)C1(O)C(N)=O | true | CC(C)C1(C)C(C)C1C | C1CC1 | 129.159 | 32.4722 | -0.5114 | 2 | 2 |
18,352 | 3.30566 | 2.4187 | 1.68347 | 2.8271 | 64.68 | -0.2481 | 0.0069 | 0.255 | 781.7714 | 0.132663 | -383.724766 | -383.718344 | -383.7174 | -383.755264 | 25.332 | OC1C=CC2COC12 | OC1C=CC2COC12 | true | CC1CCC2CCC12 | C1=CC2COC2C1 | 112.128 | 28.3768 | -0.0679 | 2 | 1 |
54,241 | 2.40299 | 1.44917 | 1.34546 | 2.9538 | 62.45 | -0.2473 | 0.0043 | 0.2516 | 1,019.8219 | 0.111919 | -491.129252 | -491.120266 | -491.119322 | -491.163269 | 32.421 | NC(=O)C1(O)CNC1=O | NC(=O)C1(O)CNC1=O | true | CC(C)C1(C)CCC1C | O=C1CCN1 | 130.103 | 27.1539 | -2.6674 | 3 | 3 |
2,472 | 4.43141 | 2.67621 | 2.40783 | 2.7737 | 55.96 | -0.2452 | 0.0777 | 0.3229 | 625.0765 | 0.125969 | -345.642008 | -345.635827 | -345.634882 | -345.671816 | 23.717 | OC1CC2OC2C1 | OC1CC2OC2C1 | true | CC1CC2CC2C1 | C1CC2OC2C1 | 100.117 | 23.9018 | -0.0915 | 2 | 1 |
87,710 | 2.43996 | 1.30181 | 1.16708 | 0.5849 | 78.97 | -0.2289 | 0.0602 | 0.289 | 1,209.211 | 0.18026 | -424.199529 | -424.189751 | -424.188807 | -424.234254 | 36.489 | CC1CC11OC(C)C1O | CC1OC2(CC2C)C1O | false | CC1CC2(CC2C)C1C | C1CC2(CC2)O1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
60,124 | 2.74996 | 0.95411 | 0.84074 | 1.905 | 81.96 | -0.2286 | 0.0525 | 0.2812 | 1,498.9504 | 0.203411 | -425.406414 | -425.395707 | -425.394763 | -425.442563 | 39.694 | CC(C)CC1C(O)C1O | CC(C)CC1C(O)C1O | true | CC(C)CC1C(C)C1C | C1CC1 | 130.187 | 34.9586 | 0.3841 | 2 | 2 |
6,245 | 4.84211 | 1.27831 | 1.01287 | 0.5242 | 66.39 | -0.2369 | -0.0508 | 0.1861 | 1,071.3356 | 0.095138 | -394.788266 | -394.780204 | -394.779259 | -394.820898 | 29.285 | NC(=N)NC(=O)C#C | C#CC(=O)NC(=N)N | false | CCC(C)CC(C)C | 111.104 | 28.8898 | -1.37073 | 2 | 3 | |
260 | 8.72739 | 1.81809 | 1.54762 | 1.2601 | 50.08 | -0.2458 | -0.0111 | 0.2348 | 760.732 | 0.117054 | -307.586014 | -307.578343 | -307.577399 | -307.618405 | 25.274 | CC(=O)CCO | CC(=O)CCO | true | CCCC(C)C | 88.106 | 22.3838 | -0.0422 | 2 | 1 | |
16,278 | 3.16263 | 1.79246 | 1.43442 | 4.3167 | 73.6 | -0.2681 | 0.0194 | 0.2875 | 926.2679 | 0.142985 | -326.722509 | -326.715004 | -326.71406 | -326.754085 | 28.578 | CC1CC2CC12C#N | CC1CC2CC12C#N | true | CCC12CC1CC2C | C1CC2CC12 | 107.156 | 29.934 | 1.55608 | 1 | 0 |
112,524 | 2.82739 | 1.02475 | 0.91766 | 3.218 | 77.02 | -0.244 | 0.0109 | 0.2548 | 1,335.7521 | 0.15875 | -419.190683 | -419.181175 | -419.18023 | -419.225714 | 34.186 | CN1C(CO)CC1C#N | CN1C(C#N)CC1CO | false | CCC1CC(CC)C1C | C1CNC1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
17,921 | 2.94773 | 2.10475 | 2.02931 | 1.5358 | 72.25 | -0.2475 | 0.0625 | 0.31 | 823.7608 | 0.180852 | -349.026676 | -349.019727 | -349.018783 | -349.057325 | 28.47 | OC1C2CCC1CC2 | OC1C2CCC1CC2 | true | CC1C2CCC1CC2 | C1CC2CCC1C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
42,343 | 4.07416 | 1.00104 | 0.86624 | 4.2148 | 79.1 | -0.2426 | 0.0157 | 0.2583 | 1,361.1811 | 0.160838 | -419.195638 | -419.186839 | -419.185895 | -419.230617 | 31.132 | O=C(C1CN1)N1CCC1 | O=C(C1CN1)N1CCC1 | true | CC(C1CCC1)C1CC1 | O=C(C1CN1)N1CCC1 | 126.159 | 32.9877 | -0.8095 | 2 | 1 |
66,373 | 2.32406 | 1.42119 | 1.34402 | 3.4077 | 71.58 | -0.2648 | 0.0117 | 0.2765 | 1,070.2348 | 0.148488 | -439.102498 | -439.094129 | -439.093185 | -439.135162 | 32.074 | OC1(CCCOC1)C#N | N#CC1(O)CCCOC1 | false | CCC1(C)CCCCC1 | C1CCOCC1 | 127.143 | 30.6158 | 0.05148 | 3 | 1 |
31,943 | 4.55617 | 0.92857 | 0.78149 | 3.4363 | 74.97 | -0.2417 | -0.0591 | 0.1826 | 1,374.1521 | 0.112187 | -457.798474 | -457.790254 | -457.78931 | -457.832078 | 29.279 | OCC1=CC=C(O1)C=O | O=Cc1ccc(CO)o1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 126.111 | 30.0183 | 0.5844 | 3 | 1 |
124,145 | 6.79456 | 0.75953 | 0.68903 | 2.5119 | 83 | -0.2575 | -0.0476 | 0.2099 | 1,615.9783 | 0.111326 | -416.800655 | -416.791691 | -416.790747 | -416.83741 | 30.297 | CC#CC1=NC(C)=NO1 | CC#Cc1nc(C)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 122.127 | 31.587 | 0.74942 | 3 | 0 |
80,500 | 2.13861 | 1.48712 | 1.25351 | 4.9341 | 81.53 | -0.2571 | 0.0105 | 0.2676 | 1,129.1099 | 0.158781 | -382.039225 | -382.030279 | -382.029335 | -382.072536 | 33.552 | CC1CC2N(C)C12C#N | CC1CC2N(C)C12C#N | true | CCC12C(C)CC1C2C | C1CC2NC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
82,493 | 2.626 | 1.77508 | 1.43351 | 1.1633 | 77.87 | -0.2253 | 0.0627 | 0.288 | 995.3079 | 0.172612 | -403.098169 | -403.090563 | -403.089619 | -403.129675 | 31.27 | CC12CN3C(C1)C(O)C23 | CC12CC3C(O)C1N3C2 | false | CC1C2CC3(C)CC2C13 | C1C2CN3C1CC23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
127,403 | 3.04018 | 1.69464 | 1.12639 | 4.6708 | 72.31 | -0.2056 | -0.0363 | 0.1693 | 1,035.2209 | 0.125431 | -434.025851 | -434.018367 | -434.017423 | -434.057787 | 28.085 | CN1CCC2=C1N=NO2 | CN1CCc2onnc21 | false | CC1CCC2CCCC12 | C1Cc2onnc2N1 | 125.131 | 31.272 | 0.0619 | 4 | 0 |
51,785 | 4.082 | 0.96702 | 0.86241 | 3.5818 | 81.64 | -0.2513 | 0.0298 | 0.2812 | 1,380.0817 | 0.1726 | -403.148245 | -403.139891 | -403.138946 | -403.182421 | 31.551 | N=COC1CCC2CC12 | N=COC1CCC2CC21 | false | CCCC1CCC2CC12 | C1CC2CC2C1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
76,707 | 3.38448 | 0.80883 | 0.77475 | 6.0694 | 72.67 | -0.2496 | 0.0315 | 0.281 | 1,495.3238 | 0.146572 | -439.072944 | -439.063465 | -439.062521 | -439.108027 | 34.284 | OC1C(O)C1CCC#N | N#CCCC1C(O)C1O | false | CCCCC1C(C)C1C | C1CC1 | 127.143 | 30.3506 | -0.35822 | 3 | 2 |
105,822 | 2.49048 | 1.54798 | 1.25462 | 1.7926 | 72.09 | -0.2227 | 0.0576 | 0.2803 | 1,069.7468 | 0.145933 | -438.963464 | -438.954923 | -438.953979 | -438.996582 | 32.36 | COC12C(O)C1N1CC21 | COC12C(O)C1N1CC12 | false | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
103,730 | 2.13995 | 1.43155 | 1.00275 | 2.0491 | 73.03 | -0.2505 | -0.0327 | 0.2178 | 1,212.2759 | 0.155515 | -460.151779 | -460.141609 | -460.140665 | -460.186374 | 37.235 | CC1(CO)CC1(O)C=O | CC1(CO)CC1(O)C=O | true | CCC1(C)CC1(C)CC | C1CC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
71,764 | 3.06944 | 1.78423 | 1.5581 | 0.049 | 84.04 | -0.2387 | 0.0891 | 0.3277 | 964.4916 | 0.18613 | -349.969155 | -349.962252 | -349.961307 | -349.999822 | 29.823 | CC12CC3C4CC1C2C34 | CC12CC3C4CC1C2C43 | false | CC12CC3C4CC1C2C43 | C1C2C3CC4C1C4C23 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
84,867 | 2.41873 | 1.52393 | 1.1279 | 2.8139 | 78.36 | -0.2488 | 0.0053 | 0.2541 | 1,128.3567 | 0.160401 | -423.024055 | -423.015612 | -423.014668 | -423.057242 | 32.878 | OC1C=CCC=CC1O | OC1C=CCC=CC1O | true | CC1CCCCCC1C | C1=CCCC=CC1 | 126.155 | 34.9106 | 0.2243 | 2 | 2 |
22,952 | 3.96025 | 0.81271 | 0.69987 | 3.2551 | 70.57 | -0.2499 | -0.0288 | 0.2211 | 1,521.1395 | 0.1212 | -474.957097 | -474.947908 | -474.946964 | -474.992523 | 31.666 | ON=C1COC1CC=O | O=CCC1OCC1=NO | false | CCCC1CCC1CC | N=C1COC1 | 129.115 | 29.6425 | -0.1956 | 4 | 1 |
127,011 | 3.18958 | 1.06215 | 0.80888 | 2.9535 | 79.24 | -0.2041 | 0.033 | 0.2371 | 1,427.0405 | 0.159152 | -419.227857 | -419.218356 | -419.217412 | -419.262843 | 33.915 | CCOC1=CNN=C1C | CCOc1c[nH]nc1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.159 | 34.4937 | 1.11682 | 2 | 1 |
51,562 | 2.78427 | 1.15359 | 0.92849 | 2.7531 | 78.64 | -0.2217 | 0.0144 | 0.2361 | 1,297.6316 | 0.158508 | -419.139215 | -419.130222 | -419.129278 | -419.17403 | 32.634 | N=COC1CC1N1CC1 | N=COC1CC1N1CC1 | true | CCCC1CC1C1CC1 | C1CC1N1CC1 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
79,697 | 2.76655 | 1.80866 | 1.41509 | 3.0859 | 68.36 | -0.227 | -0.0174 | 0.2097 | 923.245 | 0.125263 | -437.822782 | -437.815747 | -437.814803 | -437.853922 | 28.272 | OC1C2C3CN3C1C2=O | O=C1C2C(O)C1N1CC21 | false | CC1C2C(C)C1C1CC12 | O=C1C2CC1N1CC21 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
5,120 | 3.28407 | 1.99298 | 1.2646 | 1.5282 | 76.16 | -0.1724 | 0.0528 | 0.2252 | 969.4889 | 0.15419 | -344.018419 | -344.009508 | -344.008564 | -344.051963 | 31.902 | CN1C=CC(N)=C1C | Cc1c(N)ccn1C | false | CC1CCC(C)C1C | c1cc[nH]c1 | 110.16 | 34.5624 | 0.91572 | 2 | 1 |
31,360 | 4.10703 | 1.15089 | 0.90667 | 7.3605 | 73.23 | -0.2253 | -0.0271 | 0.1983 | 1,220.5278 | 0.11346 | -453.991734 | -453.98351 | -453.982565 | -454.025212 | 29.296 | CNC1=CC(=O)N=CO1 | CNc1cc(=O)nco1 | false | CCC1CCCC(C)C1 | O=c1ccocn1 | 126.115 | 32.3197 | 0.0765 | 4 | 1 |
37,171 | 3.603 | 1.72865 | 1.61805 | 2.6577 | 70.25 | -0.2479 | 0.0611 | 0.309 | 877.7742 | 0.137795 | -421.70979 | -421.703735 | -421.702791 | -421.739782 | 26.302 | C1C2C1C13COC1C2O3 | C1C2C3OC4(COC34)C12 | false | C1CC23CC(C4CC42)C13 | C1C2C3OC4(COC34)C12 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
15,674 | 2.91649 | 1.81333 | 1.20477 | 2.7884 | 70.16 | -0.231 | 0.0165 | 0.2476 | 1,012.1442 | 0.153529 | -384.945454 | -384.93717 | -384.936226 | -384.978372 | 30.189 | CC1=CCOC1CO | CC1=CCOC1CO | true | CCC1CCCC1C | C1=CCOC1 | 114.144 | 30.5828 | 0.3238 | 2 | 1 |
114,940 | 4.35314 | 0.81974 | 0.712 | 3.4461 | 87.87 | -0.2464 | -0.0524 | 0.194 | 1,604.4311 | 0.1822 | -387.129597 | -387.120291 | -387.119347 | -387.164224 | 34.225 | CCC1CC=C(C1)C=O | CCC1CC=C(C=O)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
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