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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
119,107 | 1.89313 | 1.06159 | 0.74451 | 0.8584 | 89.81 | -0.2257 | 0.0608 | 0.2865 | 1,624.8226 | 0.179581 | -387.043216 | -387.032331 | -387.031387 | -387.081241 | 37.59 | COCC1(CC1)C#CC | CC#CC1(COC)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
86,270 | 1.78119 | 1.64961 | 1.14655 | 5.0192 | 76.03 | -0.2549 | 0.0176 | 0.2725 | 1,164.0517 | 0.158394 | -419.202768 | -419.193058 | -419.192113 | -419.236822 | 36.216 | CC1CC(O)C1(N)C#N | CC1CC(O)C1(N)C#N | true | CCC1(C)C(C)CC1C | C1CCC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
19,009 | 5.14743 | 1.78921 | 1.58761 | 0.3013 | 77.33 | -0.2087 | 0.0164 | 0.2251 | 866.584 | 0.155386 | -310.620142 | -310.613702 | -310.612758 | -310.650329 | 26.449 | CC1=CC2C3CC2C13 | CC1=CC2C3CC2C13 | true | CC1CC2C3CC2C13 | C1=CC2C3CC2C13 | 106.168 | 32.334 | 1.8284 | 0 | 0 |
44,476 | 3.87632 | 1.62566 | 1.49757 | 1.6859 | 68.23 | -0.2587 | 0.0175 | 0.2763 | 889.8347 | 0.127855 | -437.876797 | -437.870835 | -437.869891 | -437.907002 | 25.056 | N=C1OC2C3CC1C2O3 | N=C1OC2C3CC1C2O3 | true | CC1CC2C3CC1C2C3 | N=C1OC2C3CC1C2O3 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
58,534 | 2.23749 | 1.40492 | 1.15113 | 2.3352 | 82.34 | -0.2379 | -0.022 | 0.2158 | 1,212.3944 | 0.192068 | -404.354413 | -404.344262 | -404.343318 | -404.389068 | 38.01 | CC(C)C1(C)NCC1=O | CC(C)C1(C)NCC1=O | true | CC(C)C1(C)CCC1C | O=C1CNC1 | 127.187 | 36.2527 | 0.5734 | 2 | 1 |
98,499 | 2.38395 | 1.44062 | 0.97106 | 0.8723 | 76.46 | -0.2491 | 0.0082 | 0.2573 | 1,218.1789 | 0.133391 | -421.813758 | -421.804334 | -421.803389 | -421.848353 | 33.98 | COC(=O)C1(CC1)C#C | C#CC1(C(=O)OC)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 124.139 | 32.516 | 0.5728 | 2 | 0 |
98,835 | 3.06259 | 1.04302 | 0.92434 | 1.9266 | 83.45 | -0.1999 | -0.0144 | 0.1855 | 1,402.6911 | 0.192469 | -404.344503 | -404.334293 | -404.333348 | -404.38047 | 36.532 | CCC(=O)C1CCN1C | CCC(=O)C1CCN1C | true | CCC(C)C1CCC1C | C1CNC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
4,304 | 3.85903 | 1.9741 | 1.31664 | 4.8522 | 69.24 | -0.2313 | -0.0587 | 0.1725 | 886.8412 | 0.107723 | -378.756416 | -378.749396 | -378.748451 | -378.787974 | 25.832 | CC1=NC(=N)OC=C1 | Cc1ccoc(=N)n1 | false | CC1CCCC(C)C1 | N=c1nccco1 | 110.116 | 27.0947 | 0.46249 | 3 | 1 |
87,560 | 2.50209 | 1.56973 | 1.27488 | 1.9257 | 79.36 | -0.2358 | 0.0605 | 0.2963 | 1,085.9463 | 0.170215 | -403.083383 | -403.074661 | -403.073717 | -403.116305 | 33.844 | CC1CC11C(O)C2CN12 | CC1CC12C(O)C1CN12 | false | CC1CC12C(C)C1CC12 | C1C2CC3(CC3)N12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
9,643 | 4.05485 | 1.19424 | 1.06835 | 0.9887 | 79.58 | -0.2353 | 0.0393 | 0.2746 | 1,186.2486 | 0.163201 | -327.878156 | -327.868797 | -327.867852 | -327.912011 | 34.318 | CCC1NC1(C)C#C | C#CC1(C)NC1CC | false | CCC1CC1(C)CC | C1CN1 | 109.172 | 34.4527 | 0.7601 | 1 | 1 |
48,638 | 3.41692 | 1.50677 | 1.32794 | 2.8308 | 76.31 | -0.2334 | -0.0273 | 0.2061 | 984.8737 | 0.137022 | -384.68449 | -384.677488 | -384.676544 | -384.715957 | 28.368 | O=CC12CC(C=C1)C=C2 | O=CC12C=CC(C=C1)C2 | false | CCC12CCC(CC1)C2 | C1=CC2C=CC1C2 | 120.151 | 34.884 | 1.3176 | 1 | 0 |
21,148 | 5.31939 | 1.71905 | 1.32565 | 0.7728 | 62.93 | -0.264 | -0.1198 | 0.1442 | 859.8144 | 0.082193 | -410.774989 | -410.767817 | -410.766873 | -410.807161 | 24.691 | CN=C1ON=NC=N1 | CN=c1ncnno1 | false | CCC1CCCCC1 | N=c1ncnno1 | 112.092 | 23.58 | -1.0049 | 5 | 0 |
1,620 | 3.03357 | 2.26902 | 1.76361 | 1.2181 | 65.63 | -0.2598 | 0.0452 | 0.305 | 813.0934 | 0.14558 | -309.692389 | -309.683807 | -309.682863 | -309.724651 | 31.506 | CC(O)C(C)C#C | C#CC(C)C(C)O | false | CCC(C)C(C)C | 98.145 | 29.6778 | 0.6365 | 1 | 1 | |
28,024 | 3.84856 | 0.9359 | 0.80433 | 2.0646 | 81.42 | -0.1859 | 0.0494 | 0.2352 | 1,408.4475 | 0.136127 | -380.867092 | -380.858008 | -380.857064 | -380.901641 | 33.753 | NC1=CC(CC#C)=CN1 | C#CCc1c[nH]c(N)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 120.155 | 37.7421 | 0.7726 | 1 | 2 |
102,875 | 2.39337 | 0.84357 | 0.65719 | 2.3701 | 81.37 | -0.2503 | -0.0404 | 0.2099 | 1,734.7799 | 0.166431 | -440.290533 | -440.279555 | -440.278611 | -440.32911 | 36.955 | CCC(OC=NC)C=O | CCC(C=O)OC=NC | false | CCCCC(CC)CC | 129.159 | 35.644 | 0.6386 | 3 | 0 | |
63,882 | 2.61542 | 1.61776 | 1.33681 | 3.4917 | 78.03 | -0.2408 | -0.0088 | 0.232 | 1,045.0034 | 0.171327 | -403.141147 | -403.132889 | -403.131945 | -403.173346 | 32.996 | CC1(C)CC2NC1C2=O | CC1(C)CC2NC1C2=O | true | CC1C2CC1C(C)(C)C2 | O=C1C2CCC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
25,366 | 6.03789 | 0.89689 | 0.78089 | 3.7737 | 89.78 | -0.2241 | -0.0595 | 0.1646 | 1,354.5886 | 0.100995 | -399.573717 | -399.565837 | -399.564893 | -399.606244 | 29.286 | O=CC1=CC=C(N1)C#C | C#Cc1ccc(C=O)[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 119.123 | 34.1152 | 0.8085 | 1 | 1 |
27,858 | 2.09917 | 1.99472 | 1.02296 | 5.6678 | 70.98 | -0.2172 | -0.01 | 0.2073 | 1,077.8975 | 0.102216 | -466.256617 | -466.248062 | -466.247118 | -466.290298 | 30.844 | NC1=NC(N)=NC(=N)O1 | N=c1nc(N)nc(N)o1 | false | CC1CC(C)CC(C)C1 | N=c1ncnco1 | 127.107 | 28.9775 | -1.28653 | 6 | 3 |
82,416 | 2.41318 | 1.87735 | 1.25383 | 3.331 | 71.49 | -0.2365 | 0.0055 | 0.242 | 1,019.728 | 0.148544 | -439.096374 | -439.088469 | -439.087525 | -439.128792 | 30.354 | CC1N2CC2COC1=O | CC1C(=O)OCC2CN21 | false | CC1CCC2CC2C1C | O=C1CN2CC2CO1 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
80,421 | 2.363 | 1.6999 | 1.24777 | 1.2968 | 84.77 | -0.2544 | 0.0695 | 0.3239 | 1,116.1716 | 0.206453 | -388.290094 | -388.281172 | -388.280228 | -388.322776 | 36.032 | CC1C(O)C2CC1(C)C2 | CC1C(O)C2CC1(C)C2 | true | CC1C2CC(C)(C2)C1C | C1CC2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
75,828 | 2.53461 | 1.64225 | 1.21146 | 2.7534 | 72.26 | -0.2486 | 0.0222 | 0.2707 | 1,056.0268 | 0.14719 | -439.087025 | -439.078653 | -439.077709 | -439.119677 | 32.512 | CC1C(=N)OC2CC12O | CC1C(=N)OC2CC21O | false | CC1CC2CC2(C)C1C | N=C1CC2CC2O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
32,001 | 3.91843 | 1.29657 | 0.99258 | 2.5514 | 76.97 | -0.1922 | 0.059 | 0.2512 | 1,177.3723 | 0.13793 | -418.001781 | -417.993771 | -417.992827 | -418.035004 | 28.92 | COC1=NC=C2CCN12 | COc1ncc2n1CC2 | false | CCC1CCC2CCC12 | c1ncn2c1CC2 | 124.143 | 32.483 | 0.4478 | 3 | 0 |
21,010 | 5.63867 | 1.65115 | 1.2876 | 5.4332 | 72.05 | -0.2191 | -0.0531 | 0.166 | 903.0969 | 0.108371 | -374.874846 | -374.867753 | -374.866809 | -374.906598 | 25.605 | CN1C=CC(=N)N=N1 | Cn1ccc(=N)nn1 | false | CC1CCC(C)CC1 | N=c1cc[nH]nn1 | 110.12 | 26.8577 | -0.70543 | 4 | 1 |
36,027 | 1.99651 | 1.59697 | 1.03711 | 5.1767 | 73.42 | -0.2681 | 0.0198 | 0.2879 | 1,155.4435 | 0.121582 | -400.701631 | -400.692447 | -400.691503 | -400.736463 | 32.853 | C#CCC1(CC#N)CO1 | C#CCC1(CC#N)CO1 | true | CCCC1(CCC)CC1 | C1CO1 | 121.139 | 32.363 | 0.69238 | 2 | 0 |
127,194 | 3.42465 | 1.30046 | 0.94822 | 2.1708 | 74.11 | -0.2112 | -0.0744 | 0.1368 | 1,158.6062 | 0.112873 | -450.139564 | -450.130978 | -450.130034 | -450.17313 | 30.253 | CN1C(=N)NN=C1C=O | Cn1c(C=O)n[nH]c1=N | false | CCC1CCC(C)C1C | N=c1[nH]cn[nH]1 | 126.119 | 28.8009 | -0.95983 | 4 | 2 |
107,334 | 2.60217 | 1.56536 | 1.18489 | 2.8425 | 75.89 | -0.2385 | 0.0019 | 0.2403 | 1,079.2038 | 0.15958 | -423.009511 | -423.001006 | -423.000061 | -423.04243 | 33.036 | OCC12CC1C=CC2O | OCC12CC1C=CC2O | true | CCC12CC1CCC2C | C1=CC2CC2C1 | 126.155 | 32.7726 | -0.0843 | 2 | 2 |
116,868 | 3.73578 | 0.55927 | 0.51004 | 0.7823 | 94.96 | -0.2457 | 0.042 | 0.2878 | 2,235.7101 | 0.179083 | -349.902892 | -349.891635 | -349.890691 | -349.941801 | 39.488 | CCCC#CC(C)C#C | C#CC(C)C#CCCC | false | CCCCCC(C)CC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
26,460 | 3.68785 | 1.03279 | 0.99377 | 1.5714 | 79.32 | -0.2128 | -0.0367 | 0.1761 | 1,255.9722 | 0.147224 | -401.990556 | -401.981828 | -401.980883 | -402.025064 | 31.776 | CC(C=O)N1C=CC=C1 | CC(C=O)n1cccc1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 123.155 | 35.207 | 1.248 | 2 | 0 |
46,754 | 2.97008 | 1.78478 | 1.43714 | 2.735 | 66.47 | -0.2445 | 0.0001 | 0.2446 | 912.106 | 0.1268 | -437.870884 | -437.864281 | -437.863337 | -437.901947 | 26.141 | O=C1OCC2C1C1CN21 | O=C1OCC2C1C1CN21 | true | CC1CCC2C3CC3C12 | O=C1OCC2C1C1CN21 | 125.127 | 28.731 | -0.7742 | 3 | 0 |
56,487 | 2.10338 | 1.40647 | 0.87569 | 0.5013 | 85.82 | -0.2575 | 0.0242 | 0.2817 | 1,294.464 | 0.130874 | -347.446788 | -347.436556 | -347.435612 | -347.481796 | 37.628 | CC(C#C)C(C#C)C#C | C#CC(C)C(C#C)C#C | false | CCC(C)C(CC)CC | 116.163 | 39.153 | 1.1383 | 0 | 0 | |
2,469 | 4.20324 | 2.60118 | 2.41753 | 1.4434 | 62.94 | -0.2569 | 0.0748 | 0.3318 | 658.3646 | 0.150618 | -309.718089 | -309.711866 | -309.710922 | -309.747687 | 25.05 | OC1CC2CC2C1 | OC1CC2CC2C1 | true | CC1CC2CC2C1 | C1CC2CC2C1 | 98.145 | 26.8378 | 0.7772 | 1 | 1 |
34,746 | 2.86124 | 1.64523 | 1.46398 | 4.1742 | 77.79 | -0.2747 | 0.028 | 0.3027 | 961.7945 | 0.150977 | -364.813371 | -364.806424 | -364.80548 | -364.844676 | 28.025 | N#CC1C2C3CCC1C23 | N#CC1C2CCC3C1C23 | false | CCC1C2CCC3C1C23 | C1CC2C3CC1C23 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
113,587 | 2.73198 | 1.32882 | 1.10228 | 0.1805 | 72.05 | -0.2225 | 0.0782 | 0.3006 | 1,165.3871 | 0.158251 | -460.124391 | -460.115523 | -460.114579 | -460.158826 | 32.044 | COC1CC11COCO1 | COC1CC12COCO2 | false | CCC1CC12CCCC2 | C1OCC2(CC2)O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
89,940 | 2.62794 | 1.39856 | 1.10212 | 3.7215 | 81.54 | -0.2273 | 0.0179 | 0.2452 | 1,160.6362 | 0.159794 | -382.046619 | -382.038152 | -382.037208 | -382.079747 | 31.935 | CN1CC2(CCC12)C#N | CN1CC2(C#N)CCC12 | false | CCC12CCC1C(C)C2 | C1CC2NCC12 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
104,317 | 2.82967 | 1.32859 | 1.24376 | 1.937 | 81.08 | -0.229 | 0.0814 | 0.3103 | 1,154.7407 | 0.19441 | -404.321644 | -404.312685 | -404.311741 | -404.354853 | 34.903 | COC1(C)CCN2CC12 | COC1(C)CCN2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CN2C1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
85,590 | 2.8647 | 1.4336 | 1.00831 | 1.6462 | 71.34 | -0.2494 | 0.0095 | 0.2589 | 1,147.4958 | 0.137029 | -455.186428 | -455.17791 | -455.176966 | -455.220021 | 30.683 | CN1CC(=N)OCC1=O | CN1CC(=N)OCC1=O | true | CC1CCC(C)C(C)C1 | N=C1CNC(=O)CO1 | 128.131 | 31.3157 | -0.54773 | 3 | 1 |
37,910 | 3.07895 | 1.90433 | 1.4324 | 1.4841 | 82.37 | -0.22 | -0.0254 | 0.1946 | 927.8053 | 0.150038 | -364.736441 | -364.729774 | -364.72883 | -364.766955 | 28.154 | C1N2C3CC=CC=C1C23 | C1=CCC2C3C(=C1)CN23 | false | C1CCC2C3CC(C1)C23 | C1=CCC2C3C(=C1)CN23 | 119.167 | 36.122 | 0.9391 | 1 | 0 |
99,635 | 2.23297 | 1.10162 | 0.86343 | 1.222 | 84.81 | -0.2587 | 0.0478 | 0.3065 | 1,449.0321 | 0.179199 | -387.045653 | -387.035145 | -387.0342 | -387.081693 | 38.005 | CCC(C#C)C1OC1C | C#CC(CC)C1OC1C | false | CCC(CC)C1CC1C | C1CO1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
73,608 | 2.23229 | 1.62108 | 1.29651 | 3.2631 | 75.78 | -0.2643 | 0.0301 | 0.2944 | 1,050.4865 | 0.149013 | -401.966764 | -401.958657 | -401.957712 | -401.999197 | 31.45 | OC12CCCC1C2C#N | N#CC1C2CCCC12O | false | CCC1C2CCCC12C | C1CC2CC2C1 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
46,829 | 2.71924 | 1.66353 | 1.18268 | 4.0587 | 68.97 | -0.2478 | -0.0117 | 0.2361 | 1,007.9507 | 0.10051 | -436.664578 | -436.656904 | -436.65596 | -436.696735 | 28.982 | O=C1NCC2OC12C#C | C#CC12OC1CNC2=O | false | CCC12CC1CCC2C | O=C1NCC2OC12 | 123.111 | 29.4467 | -1.113 | 2 | 1 |
103,240 | 2.77337 | 1.48798 | 1.18153 | 1.3678 | 74.37 | -0.2281 | 0.0512 | 0.2793 | 1,097.8986 | 0.156996 | -422.933283 | -422.924738 | -422.923794 | -422.966291 | 33.485 | CCC1(O)C2C3OC3C12 | CCC1(O)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
67,414 | 2.80567 | 1.54542 | 1.29996 | 3.0782 | 75.05 | -0.2326 | 0.0153 | 0.2479 | 1,001.1525 | 0.12602 | -396.87083 | -396.863045 | -396.862101 | -396.903289 | 29.636 | NC12C3NC1CC23C#N | N#CC12CC3NC1C32N | false | CCC12CC3CC1C32C | C1C2NC3C1C23 | 121.143 | 30.2931 | -1.04842 | 3 | 2 |
39,555 | 3.80216 | 1.63005 | 1.47127 | 0.3684 | 84.33 | -0.2195 | 0.0019 | 0.2214 | 946.9153 | 0.162955 | -348.735808 | -348.729523 | -348.728579 | -348.765916 | 27.655 | C1C=CC2C3C=CC2C13 | C1=CC2C3C=CC2C3C1 | false | C1CC2C3CCC2C3C1 | C1=CC2C3C=CC2C3C1 | 118.179 | 36.857 | 1.9945 | 0 | 0 |
72,460 | 2.42085 | 1.80251 | 1.41138 | 0.1574 | 88.98 | -0.2325 | 0.0295 | 0.262 | 1,055.9735 | 0.209254 | -351.193073 | -351.185287 | -351.184343 | -351.224594 | 32.961 | CC12CCC(C1)C=CC2 | CC12CC=CC(CC1)C2 | false | CC12CCCC(CC1)C2 | C1=CC2CCC(C1)C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
76,667 | 2.73245 | 1.09464 | 0.99547 | 1.3356 | 72.3 | -0.2488 | 0.0062 | 0.255 | 1,293.9892 | 0.155739 | -460.178684 | -460.168274 | -460.16733 | -460.215525 | 35.98 | CC1C(O)C1OC(C)=O | CC(=O)OC1C(C)C1O | false | CC(C)CC1C(C)C1C | C1CC1 | 130.143 | 30.7248 | -0.0713 | 3 | 1 |
48,174 | 4.16403 | 0.88516 | 0.81604 | 2.4198 | 66.77 | -0.2535 | -0.0901 | 0.1634 | 1,393.5753 | 0.1231 | -475.017245 | -475.008393 | -475.007449 | -475.052036 | 30.61 | O=CC(=O)OCC1CN1 | O=CC(=O)OCC1CN1 | true | CCC(C)CCC1CC1 | C1CN1 | 129.115 | 28.8137 | -1.2997 | 4 | 1 |
9,942 | 3.41539 | 1.51705 | 1.45691 | 3.559 | 63.15 | -0.2463 | 0.0157 | 0.262 | 914.9622 | 0.119213 | -395.958037 | -395.949709 | -395.948765 | -395.990434 | 30.601 | NC1C(O)C1(N)C#N | N#CC1(N)C(N)C1O | false | CCC1(C)C(C)C1C | C1CC1 | 113.12 | 26.5136 | -2.09072 | 4 | 3 |
105,391 | 1.74862 | 1.5119 | 1.09266 | 2.8692 | 75.81 | -0.2457 | 0.0244 | 0.2702 | 1,231.4869 | 0.169221 | -440.295927 | -440.285958 | -440.285014 | -440.330975 | 36.468 | CCC1(CC1O)NC=O | CCC1(NC=O)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 129.159 | 32.8455 | -0.3542 | 2 | 2 |
81,879 | 3.03729 | 1.3375 | 1.02934 | 2.7915 | 71.8 | -0.2527 | -0.0545 | 0.1982 | 1,142.1167 | 0.122136 | -437.864419 | -437.855848 | -437.854904 | -437.897889 | 30.752 | CC1N2CC2(C=O)C1=O | CC1C(=O)C2(C=O)CN12 | false | CCC12CC1C(C)C2C | O=C1CN2CC12 | 125.127 | 29.97 | -0.7891 | 3 | 0 |
105,944 | 4.4771 | 1.33932 | 1.28698 | 1.9332 | 70.45 | -0.2359 | 0.0772 | 0.3131 | 1,013.1906 | 0.135867 | -421.721084 | -421.714058 | -421.713114 | -421.752667 | 27.831 | COC12C3C1C1OC3C21 | COC12C3C4OC3C1C42 | false | CCC12C3C4CC3C1C42 | O1C2C3C1C1C2C31 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
112,250 | 2.02039 | 1.52688 | 0.95648 | 2.0763 | 62.39 | -0.2758 | -0.0534 | 0.2225 | 1,173.459 | 0.110728 | -494.921765 | -494.91312 | -494.912176 | -494.955972 | 30.176 | OCC1OC(=O)C1C=O | O=CC1C(=O)OC1CO | false | CCC1CC(C)C1CC | O=C1CCO1 | 130.099 | 26.5198 | -1.2808 | 4 | 1 |
13,693 | 6.50532 | 0.88585 | 0.83704 | 4.5635 | 63.2 | -0.272 | 0.0131 | 0.2851 | 1,318.6085 | 0.12895 | -420.872854 | -420.864397 | -420.863453 | -420.90718 | 29.398 | OC1CC1COC=O | O=COCC1CC1O | false | CCCCC1CC1C | C1CC1 | 116.116 | 26.1298 | -0.4598 | 3 | 1 |
109,906 | 2.19676 | 1.52822 | 0.99322 | 3.4352 | 84.84 | -0.2324 | -0.0428 | 0.1897 | 1,251.9712 | 0.182524 | -387.135873 | -387.12665 | -387.125706 | -387.170073 | 34.716 | CCC1C(C)C=CC1=O | CCC1C(=O)C=CC1C | false | CCC1C(C)CCC1C | O=C1C=CCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
20,919 | 5.39954 | 1.41975 | 1.20848 | 1.7062 | 59.93 | -0.2566 | -0.0211 | 0.2355 | 975.378 | 0.108539 | -412.034342 | -412.027109 | -412.026164 | -412.066455 | 25.742 | CCN1N=NC(O)=N1 | CCn1nnc(O)n1 | false | CCC1CCC(C)C1 | c1nn[nH]n1 | 114.108 | 25.1558 | -0.6014 | 5 | 1 |
100,116 | 3.44703 | 0.82373 | 0.81723 | 1.673 | 89.24 | -0.2619 | 0.0747 | 0.3366 | 1,594.6413 | 0.226399 | -389.479114 | -389.468134 | -389.46719 | -389.515583 | 40.73 | CCC(C)(C)CC1CO1 | CCC(C)(C)CC1CO1 | true | CCC(C)(C)CC1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
80,536 | 2.53981 | 1.51361 | 1.29684 | 3.6216 | 74.86 | -0.2321 | -0.0018 | 0.2303 | 1,070.207 | 0.159575 | -423.029336 | -423.021105 | -423.02016 | -423.061734 | 32.213 | CC1CC2C(O)C1C2=O | CC1CC2C(=O)C1C2O | false | CC1CC2C(C)C1C2C | O=C1C2CCC1C2 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
74,202 | 3.01909 | 1.38884 | 0.95776 | 7.7066 | 82.54 | -0.1754 | -0.0626 | 0.1128 | 1,173.0666 | 0.123743 | -437.902854 | -437.894473 | -437.893528 | -437.935525 | 31.841 | CC1=CC(=O)[CH-]OC1=[NH2+] | Cc1cc(=O)[cH-]oc1=[NH2+] | false | CC1CCC(C)C(C)C1 | [NH2+]=c1ccc(=O)[cH-]o1 | 125.127 | 30.3684 | -1.67308 | 2 | 1 |
99,634 | 2.29122 | 1.14648 | 0.8688 | 1.3069 | 88.62 | -0.2248 | 0.049 | 0.2737 | 1,435.2797 | 0.19159 | -367.14856 | -367.138064 | -367.13712 | -367.184163 | 38.563 | CCC(C#C)C1CN1C | C#CC(CC)C1CN1C | false | CCC(CC)C1CC1C | C1CN1 | 123.199 | 39.032 | 0.9598 | 1 | 0 |
12,277 | 2.89109 | 1.48944 | 1.26728 | 1.5615 | 70.41 | -0.2528 | 0.0588 | 0.3116 | 1,059.5135 | 0.176155 | -386.120588 | -386.111472 | -386.110528 | -386.15419 | 33.681 | CC1CC(CO)C1O | CC1CC(CO)C1O | true | CCC1CC(C)C1C | C1CCC1 | 116.16 | 30.3636 | -0.0044 | 2 | 2 |
105,118 | 3.44325 | 1.09827 | 0.95158 | 1.8224 | 70.3 | -0.2498 | 0.0678 | 0.3176 | 1,255.1441 | 0.158806 | -460.108179 | -460.09944 | -460.098495 | -460.14214 | 32.188 | OCC1(CO1)C1COC1 | OCC1(C2COC2)CO1 | false | CCC1(C2CCC2)CC1 | C1OCC1C1CO1 | 130.143 | 30.0778 | -0.6059 | 3 | 1 |
93,771 | 2.74817 | 1.20983 | 0.94558 | 1.5838 | 88.6 | -0.2295 | 0.0324 | 0.2618 | 1,339.2588 | 0.205981 | -388.319437 | -388.309777 | -388.308832 | -388.353286 | 37.345 | CC1C=C(C)CCC1O | CC1=CC(C)C(O)CC1 | false | CC1CCC(C)C(C)C1 | C1=CCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
22,488 | 3.03857 | 0.80292 | 0.67093 | 3.8364 | 76.76 | -0.247 | -0.0018 | 0.2452 | 1,658.143 | 0.157305 | -456.334972 | -456.324579 | -456.323634 | -456.371812 | 36.198 | CCC(CNC=O)=NO | CCC(CNC=O)=NO | true | CCCCC(CC)CC | 130.147 | 33.5792 | -0.0274 | 3 | 2 | |
19,852 | 4.64803 | 1.99623 | 1.67345 | 1.4937 | 70.16 | -0.2361 | 0.0034 | 0.2395 | 792.9232 | 0.132019 | -346.543223 | -346.537168 | -346.536224 | -346.57317 | 24.527 | C1CC2C3OC3C2=C1 | C1=C2C(CC1)C1OC21 | false | C1CC2C(C1)C1CC21 | C1=C2C(CC1)C1OC21 | 108.14 | 29.468 | 1.1038 | 1 | 0 |
38,539 | 3.08523 | 1.64905 | 1.20487 | 1.9201 | 82.23 | -0.2325 | 0.0206 | 0.2531 | 1,051.0027 | 0.161141 | -385.864939 | -385.857743 | -385.856799 | -385.896236 | 29.564 | C1C2OC22CCCC=C12 | C1=C2CC3OC23CCC1 | false | C1CCC23CC2CC3C1 | C1=C2CC3OC23CCC1 | 122.167 | 34.155 | 1.638 | 1 | 0 |
48,417 | 3.07132 | 1.08376 | 0.96987 | 2.591 | 77.35 | -0.2405 | -0.0303 | 0.2102 | 1,285.4043 | 0.158823 | -419.155464 | -419.146599 | -419.145655 | -419.18968 | 32.444 | O=CC1(CN2CC2)CN1 | O=CC1(CN2CC2)CN1 | true | CCC1(CC2CC2)CC1 | C1NC1CN1CC1 | 126.159 | 33.2377 | -1.1571 | 3 | 1 |
55,910 | 3.02589 | 1.11625 | 0.87405 | 7.9759 | 74.2 | -0.2308 | -0.0106 | 0.2202 | 1,288.5742 | 0.13517 | -455.123833 | -455.115218 | -455.114274 | -455.157381 | 31.886 | [O-]C(=O)CC1CN1C=[NH2+] | [NH2+]=CN1CC1CC(=O)[O-] | false | CCC1CC1CC(C)C | C1CN1 | 128.131 | 28.1074 | -3.402 | 2 | 1 |
8,368 | 5.41109 | 1.0928 | 1.06809 | 1.8599 | 71.71 | -0.227 | 0.0752 | 0.3022 | 1,157.4711 | 0.166215 | -364.97479 | -364.9669 | -364.965956 | -365.007652 | 29.473 | OCCC12CN(C1)C2 | OCCC12CN(C1)C2 | true | CCCC12CC(C1)C2 | C1C2CN1C2 | 113.16 | 30.5758 | -0.3156 | 2 | 1 |
86,470 | 2.3111 | 1.30735 | 0.9685 | 5.0718 | 77.71 | -0.3237 | -0.0088 | 0.3149 | 1,242.3072 | 0.135744 | -380.889028 | -380.88018 | -380.879236 | -380.922772 | 32.341 | CC1CC(C1)(C#N)C#N | CC1CC(C#N)(C#N)C1 | false | CCC1(CC)CC(C)C1 | C1CCC1 | 120.155 | 32.057 | 1.44986 | 2 | 0 |
40,366 | 3.33202 | 1.28655 | 1.15521 | 0.2965 | 85.94 | -0.199 | 0.0847 | 0.2837 | 1,164.7468 | 0.18321 | -349.866316 | -349.85849 | -349.857546 | -349.898623 | 32.218 | C1CC1C12CC1C1CC21 | C1CC1C12CC1C1CC12 | false | C1CC1C12CC1C1CC12 | C1CC1C12CC1C1CC12 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
79,889 | 2.53726 | 1.77751 | 1.44999 | 1.4719 | 66.95 | -0.2328 | 0.0495 | 0.2823 | 945.5501 | 0.135815 | -458.883682 | -458.876017 | -458.875072 | -458.915726 | 30.165 | OC1C2C3OCC3C12O | OC1C2C3OCC3C12O | true | CC1C2C3CCC3C12C | C1OC2C1C1CC12 | 128.127 | 27.6766 | -1.2632 | 3 | 2 |
91,670 | 3.20996 | 1.23764 | 1.10144 | 4.3863 | 83.2 | -0.2947 | 0.0353 | 0.33 | 1,176.7736 | 0.17346 | -366.026533 | -366.018657 | -366.017713 | -366.058691 | 31.306 | CC1CC2CC1C2C#N | CC1CC2CC1C2C#N | true | CCC1C2CC(C)C1C2 | C1CC2CC1C2 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
97,459 | 5.95403 | 0.48177 | 0.45782 | 2.9534 | 92.37 | -0.2445 | 0.0282 | 0.2728 | 2,481.6316 | 0.214146 | -405.554336 | -405.542575 | -405.541631 | -405.593357 | 40.503 | CN=COCCC(C)C | CN=COCCC(C)C | true | CCCCCCC(C)C | 129.203 | 39.823 | 1.7072 | 2 | 0 | |
13,413 | 4.83138 | 1.11383 | 1.0217 | 1.6772 | 71.68 | -0.2479 | 0.0839 | 0.3318 | 1,218.0548 | 0.177909 | -386.133303 | -386.124802 | -386.123858 | -386.167114 | 30.289 | COCC1CCOC1 | COCC1CCOC1 | true | CCCC1CCCC1 | C1CCOC1 | 116.16 | 30.802 | 0.6693 | 2 | 0 |
59,309 | 2.69495 | 1.24734 | 0.94937 | 1.3092 | 76.84 | -0.2685 | 0.0134 | 0.2819 | 1,284.8933 | 0.169166 | -440.28929 | -440.279359 | -440.278415 | -440.324295 | 36.044 | CC(C)C1OC(=N)C1O | CC(C)C1OC(=N)C1O | true | CC(C)C1CC(C)C1C | N=C1CCO1 | 129.159 | 33.4445 | 0.37937 | 3 | 2 |
92,559 | 2.72327 | 1.73094 | 1.6152 | 0.394 | 77.32 | -0.2282 | 0.0788 | 0.307 | 963.3486 | 0.173621 | -403.135784 | -403.128492 | -403.127548 | -403.167274 | 29.649 | CC1OC2CCN3C1C23 | CC1OC2CCN3C1C23 | true | CC1CC2CCC3C1C23 | C1CN2C3COC1C32 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
22,888 | 2.21343 | 1.60855 | 0.97041 | 1.4821 | 79.74 | -0.224 | -0.0294 | 0.1946 | 1,197.1031 | 0.146727 | -439.063224 | -439.054119 | -439.053175 | -439.097375 | 33.906 | CC1=CCC(O)C1=NO | CC1=CCC(O)C1=NO | true | CCC1C(C)CCC1C | N=C1C=CCC1 | 127.143 | 33.6023 | 0.5275 | 3 | 2 |
23,572 | 3.10245 | 1.5456 | 1.35287 | 2.1382 | 67.68 | -0.2457 | 0.0084 | 0.2542 | 957.5636 | 0.113326 | -453.812825 | -453.805967 | -453.805023 | -453.844061 | 27.35 | ON=C1C2NC1C1OC21 | ON=C1C2NC1C1OC21 | true | CCC1C2CC1C1CC21 | N=C1C2NC1C1OC21 | 126.115 | 28.5942 | -1.062 | 4 | 2 |
132,494 | 3.06334 | 1.32629 | 0.93175 | 2.8111 | 76.41 | -0.2085 | -0.0179 | 0.1906 | 1,179.4291 | 0.125116 | -442.103366 | -442.095457 | -442.094513 | -442.135521 | 30.658 | CC1=CC(F)=CN=C1N | Cc1cc(F)cnc1N | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 126.134 | 33.3444 | 1.11132 | 2 | 1 |
116,432 | 2.43225 | 1.4003 | 0.93986 | 3.9213 | 71.78 | -0.2382 | -0.0279 | 0.2103 | 1,237.8988 | 0.159614 | -460.181802 | -460.173124 | -460.17218 | -460.215506 | 32.459 | OCC1OCCCC1=O | O=C1CCCOC1CO | false | CCC1CCCCC1C | O=C1CCCOC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
40,257 | 2.80592 | 1.64691 | 1.2405 | 2.5172 | 71.5 | -0.246 | 0.0603 | 0.3064 | 1,026.5402 | 0.14949 | -439.033175 | -439.025839 | -439.024894 | -439.06493 | 29.075 | C1OC11COCC2NC12 | C1OCC2(CO2)C2NC12 | false | C1CC2CC2C2(C1)CC2 | C1OCC2(CO2)C2NC12 | 127.143 | 30.2137 | -0.874 | 3 | 1 |
54,543 | 3.39934 | 1.47844 | 1.23576 | 2.1281 | 71.83 | -0.2399 | -0.0278 | 0.2121 | 1,029.9461 | 0.134316 | -421.774797 | -421.766915 | -421.765971 | -421.808096 | 29.86 | CC(=O)C12CC3C(O1)C23 | CC(=O)C12CC3C(O1)C32 | false | CC(C)C12CC3C(C1)C32 | C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
16,778 | 3.79382 | 2.1431 | 1.48343 | 2.5689 | 63.02 | -0.2553 | -0.0264 | 0.2289 | 797.5235 | 0.097638 | -394.777541 | -394.771284 | -394.77034 | -394.807894 | 24.132 | N=C1NC(=N)C2OC12 | N=C1NC(=N)C2OC12 | true | CC1CC(C)C2CC12 | N=C1NC(=N)C2OC12 | 111.104 | 27.2501 | -0.68846 | 3 | 3 |
117,680 | 2.94748 | 0.94799 | 0.87027 | 1.0858 | 82.56 | -0.2548 | 0.0806 | 0.3354 | 1,474.2255 | 0.202789 | -425.396751 | -425.386059 | -425.385115 | -425.432423 | 38.944 | COCC(C)(C)C1CO1 | COCC(C)(C)C1CO1 | true | CCCC(C)(C)C1CC1 | C1CO1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
68,617 | 2.40384 | 1.64602 | 1.33829 | 1.8444 | 81.21 | -0.237 | 0.0403 | 0.2774 | 1,048.0608 | 0.158954 | -385.84036 | -385.832196 | -385.831252 | -385.872604 | 32.561 | CC12CC(OC1)C2C#C | C#CC1C2CC1(C)CO2 | false | CCC1C2CCC1(C)C2 | C1OC2CC1C2 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
70,304 | 3.49908 | 1.2876 | 1.17419 | 0.8476 | 74.65 | -0.2567 | 0.0784 | 0.3351 | 1,103.0884 | 0.159373 | -423.003409 | -422.995539 | -422.994595 | -423.035356 | 31.868 | OC12CC1CC1(CO1)C2 | OC12CC1CC1(CO1)C2 | true | CC12CC1CC1(CC1)C2 | C1C2CC3(CO3)CC12 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
50,773 | 12.82142 | 0.41476 | 0.40462 | 4.0763 | 99 | -0.2704 | -0.0857 | 0.1847 | 2,426.5299 | 0.075297 | -398.32244 | -398.313423 | -398.312479 | -398.357941 | 29.761 | O=CCC#CC#CC#N | N#CC#CC#CCC=O | false | CCCCCCCCC | 117.107 | 31.846 | 0.10578 | 2 | 0 | |
83,734 | 2.55389 | 1.52117 | 1.30336 | 1.849 | 81.66 | -0.2505 | 0.0731 | 0.3236 | 1,095.6015 | 0.183399 | -387.072109 | -387.063705 | -387.062761 | -387.105273 | 32.678 | CC1C2CCC3(CO3)C12 | CC1C2CCC3(CO3)C12 | true | CC1C2CCC3(CC3)C12 | C1CC2(CO2)C2CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
68,281 | 2.17262 | 1.65006 | 1.47432 | 3.0184 | 76.1 | -0.2467 | -0.031 | 0.2157 | 1,028.5661 | 0.156929 | -422.98375 | -422.974687 | -422.973743 | -423.017493 | 33.961 | CC12CC(C1)C2(O)C=O | CC12CC(C1)C2(O)C=O | true | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
133,774 | 3.16635 | 0.99684 | 0.92575 | 2.4836 | 54.52 | -0.2657 | 0.0541 | 0.3198 | 1,239.8119 | 0.109005 | -585.416908 | -585.408223 | -585.407279 | -585.451667 | 30.925 | OCC1NC1C(F)(F)F | OCC1NC1C(F)(F)F | true | CCC1CC1C(C)(C)C | C1CN1 | 141.092 | 23.8525 | -0.1186 | 2 | 2 |
102,839 | 2.03316 | 1.20323 | 0.83774 | 3.5995 | 81.81 | -0.2501 | 0.0316 | 0.2816 | 1,417.6839 | 0.168224 | -403.148004 | -403.137328 | -403.136384 | -403.18485 | 37.625 | CCC(CC#C)NC=O | C#CCC(CC)NC=O | false | CCCC(CC)CCC | 125.171 | 36.7287 | 0.5343 | 1 | 1 | |
738 | 9.45338 | 3.55163 | 2.62373 | 0.5006 | 47.14 | -0.2584 | 0.0012 | 0.2596 | 481.1012 | 0.087282 | -281.482952 | -281.47767 | -281.476726 | -281.511891 | 18.12 | CC1=NNN=C1 | Cc1cn[nH]n1 | false | CC1CCCC1 | c1cn[nH]n1 | 83.094 | 21.1197 | 0.11312 | 2 | 1 |
107,201 | 3.81318 | 1.21806 | 1.10611 | 1.7809 | 81.06 | -0.2495 | 0.0821 | 0.3316 | 1,195.3565 | 0.183309 | -387.078965 | -387.070769 | -387.069825 | -387.111653 | 32.619 | CCC12CC3CC3C1O2 | CCC12CC3CC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2CC2C2OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
49,577 | 2.05951 | 1.64823 | 1.09893 | 4.7868 | 72.73 | -0.2561 | -0.0418 | 0.2143 | 1,101.0756 | 0.124111 | -400.734578 | -400.726496 | -400.725551 | -400.768078 | 29.437 | O=CC1C2CC2C1C#N | N#CC1C(C=O)C2CC12 | false | CCC1C(CC)C2CC12 | C1CC2CC12 | 121.139 | 30.254 | 0.59098 | 2 | 0 |
83,835 | 2.0992 | 1.87264 | 1.31331 | 4.4426 | 74.94 | -0.2547 | 0.0073 | 0.2619 | 1,043.2614 | 0.160961 | -423.060067 | -423.052034 | -423.05109 | -423.092692 | 30.979 | CC1C2CCOC(=O)C12 | CC1C2CCOC(=O)C12 | true | CC1CCCC2C(C)C12 | O=C1OCCC2CC12 | 126.155 | 31.72 | 0.8154 | 2 | 0 |
80,826 | 2.02827 | 1.8114 | 1.63985 | 4.6017 | 71.67 | -0.2268 | -0.0069 | 0.2198 | 972.3355 | 0.147455 | -439.077694 | -439.069393 | -439.068449 | -439.110183 | 32.057 | CC12NC(CC1=O)C2O | CC12NC(CC1=O)C2O | true | CC1CC2CC1(C)C2C | O=C1CC2CC1N2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
33,505 | 2.61011 | 1.10819 | 0.92163 | 3.9918 | 83.34 | -0.282 | 0.0372 | 0.3192 | 1,349.018 | 0.171043 | -366.004934 | -365.995906 | -365.994962 | -366.039364 | 33.822 | N#CC1(CC2CC2)CC1 | N#CC1(CC2CC2)CC1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CC1 | 121.183 | 34.621 | 2.09028 | 1 | 0 |
71,460 | 4.25207 | 1.46084 | 1.30417 | 4.3633 | 60.12 | -0.2513 | 0.0036 | 0.2548 | 929.2079 | 0.1016 | -473.792475 | -473.785823 | -473.784879 | -473.823391 | 26.268 | OC12CN3C1C2OC3=O | O=C1OC2C3N1CC23O | false | CC1CC2C3C1CC23C | O=C1OC2C3CN1C32 | 127.099 | 25.7128 | -1.0659 | 3 | 1 |
66,641 | 3.38225 | 1.84404 | 1.68316 | 0.9353 | 69.14 | -0.2359 | 0.0784 | 0.3143 | 852.0379 | 0.138706 | -421.795561 | -421.789471 | -421.788527 | -421.825581 | 26.499 | OC12C3C1C1CC3C2O1 | OC12C3OC4CC3C1C42 | false | CC12C3CC4CC3C1C42 | C1C2OC3C1C1C2C31 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
4,330 | 3.95631 | 2.0406 | 1.34623 | 3.7566 | 61.1 | -0.2335 | -0.0517 | 0.1818 | 825.5774 | 0.085662 | -414.701113 | -414.694907 | -414.693962 | -414.731651 | 23.54 | OC1=NC(=N)OC=C1 | N=c1nc(O)cco1 | false | CC1CCCC(C)C1 | N=c1nccco1 | 112.088 | 24.0225 | -0.14033 | 4 | 2 |
133,471 | 3.60993 | 1.21008 | 1.07659 | 4.9843 | 49 | -0.2886 | -0.0241 | 0.2645 | 1,028.3185 | 0.064053 | -579.227455 | -579.220472 | -579.219528 | -579.260276 | 24.784 | FC(F)(F)C1=CNN=N1 | FC(F)(F)c1c[nH]nn1 | false | CC(C)(C)C1CCCC1 | c1c[nH]nn1 | 137.064 | 21.3847 | 0.8235 | 2 | 1 |
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