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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
77,476 | 1.99306 | 1.47506 | 1.36709 | 1.7221 | 79.04 | -0.2332 | 0.0629 | 0.2962 | 1,144.2915 | 0.180044 | -424.197411 | -424.187369 | -424.186425 | -424.231388 | 37.935 | CC1CC2(C)C(O)C12O | CC1CC2(C)C(O)C12O | true | CC1CC2(C)C(C)C12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
119,885 | 4.06206 | 0.79201 | 0.71194 | 1.4273 | 89.31 | -0.2322 | 0.0269 | 0.2591 | 1,680.5464 | 0.206406 | -388.307087 | -388.297553 | -388.296608 | -388.342128 | 35.51 | CCCC1=CCOCC1 | CCCC1=CCOCC1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 126.199 | 38.427 | 2.1332 | 1 | 0 |
118,959 | 2.35032 | 0.99044 | 0.91761 | 1.7939 | 88.89 | -0.2389 | 0.0771 | 0.316 | 1,507.7472 | 0.227044 | -389.487771 | -389.476939 | -389.475995 | -389.523817 | 39.911 | CCCC1(C)COC1C | CCCC1(C)COC1C | true | CCCC1(C)CCC1C | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
15,147 | 7.36393 | 0.75465 | 0.74198 | 3.9076 | 62.95 | -0.2784 | 0.007 | 0.2855 | 1,474.9179 | 0.128833 | -420.871272 | -420.862829 | -420.861885 | -420.906044 | 28.366 | O=COCCC1CO1 | O=COCCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 116.116 | 26.373 | -0.0517 | 3 | 0 |
34,170 | 3.92524 | 1.58766 | 1.39511 | 3.3137 | 72.34 | -0.2445 | 0.0097 | 0.2541 | 908.6866 | 0.114794 | -379.585828 | -379.57964 | -379.578695 | -379.616333 | 25.234 | N#CC12CN3C4C(C14)C23 | N#CC12CN3C4C(C41)C32 | false | CCC12CC3C4C(C31)C42 | C1C2C3C4C2N1C34 | 118.139 | 29.308 | -0.17762 | 2 | 0 |
8,407 | 3.44456 | 1.59573 | 1.40623 | 1.9751 | 75.1 | -0.2387 | 0.0668 | 0.3054 | 991.0891 | 0.175901 | -348.973744 | -348.965223 | -348.964279 | -349.006341 | 32.049 | CC1(C)CC11COC1 | CC1(C)CC12COC2 | false | CC1(C)CC12CCC2 | C1CC12COC2 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
2,144 | 3.58218 | 3.1627 | 1.81283 | 3.437 | 62.95 | -0.2352 | -0.043 | 0.1922 | 701.5123 | 0.12585 | -308.561649 | -308.555087 | -308.554143 | -308.592257 | 24.278 | CC1CC=CC1=O | CC1CC=CC1=O | true | CC1CCCC1C | O=C1C=CCC1 | 96.129 | 27.928 | 1.1515 | 1 | 0 |
100,986 | 2.46415 | 1.06572 | 1.00841 | 3.4631 | 67.75 | -0.2474 | 0.0551 | 0.3026 | 1,288.5699 | 0.156585 | -497.261381 | -497.251391 | -497.250447 | -497.296166 | 37.296 | OCC(O)C1(O)CC1O | OCC(O)C1(O)CC1O | true | CCC(C)C1(C)CC1C | C1CC1 | 134.131 | 28.6662 | -2.1647 | 4 | 4 |
5,613 | 3.17427 | 1.78119 | 1.15735 | 2.3398 | 66.56 | -0.2123 | 0.0309 | 0.2432 | 999.2266 | 0.130214 | -383.763905 | -383.755812 | -383.754867 | -383.796797 | 28.934 | CC1=COC=C1CO | Cc1cocc1CO | false | CCC1CCCC1C | c1ccoc1 | 112.128 | 29.3678 | 1.08032 | 2 | 1 |
117,205 | 3.48453 | 0.97363 | 0.81347 | 3.0243 | 73.4 | -0.2642 | -0.0023 | 0.2619 | 1,448.4324 | 0.15621 | -460.181351 | -460.171383 | -460.170439 | -460.217586 | 35.056 | CCOC(=O)C1(C)CO1 | CCOC(=O)C1(C)CO1 | true | CCCC(C)C1(C)CC1 | C1CO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
115,020 | 2.63411 | 1.45125 | 1.06056 | 0.3146 | 72.59 | -0.2355 | 0.0141 | 0.2496 | 1,140.417 | 0.148309 | -439.079901 | -439.071721 | -439.070776 | -439.113088 | 31.057 | OCC1OC=NC11CC1 | OCC1OC=NC12CC2 | false | CCC1CCCC12CC2 | C1=NC2(CC2)CO1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
103,319 | 3.25689 | 1.34535 | 1.14619 | 2.9671 | 75.96 | -0.2392 | 0.009 | 0.2482 | 1,116.5345 | 0.157477 | -422.981498 | -422.972734 | -422.97179 | -423.014787 | 33.228 | COC1(C)C2CC1C2=O | COC1(C)C2CC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1C2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
28,575 | 5.32101 | 0.98252 | 0.88059 | 2.6562 | 74.13 | -0.2324 | -0.009 | 0.2235 | 1,310.2136 | 0.12434 | -437.899664 | -437.891608 | -437.890664 | -437.933189 | 28.841 | CC1=CN=C(O1)C1CO1 | Cc1cnc(C2CO2)o1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CO2)n1 | 125.127 | 29.933 | 1.05432 | 3 | 0 |
110,021 | 1.9829 | 1.5862 | 1.0014 | 3.0667 | 83.21 | -0.254 | 0.0299 | 0.2838 | 1,271.0101 | 0.194998 | -404.382605 | -404.373162 | -404.372218 | -404.416802 | 35.488 | CCC1C(C)COC1=N | CCC1C(=N)OCC1C | false | CCC1C(C)CCC1C | N=C1CCCO1 | 127.187 | 36.6237 | 1.65617 | 2 | 1 |
82,162 | 2.74008 | 1.65231 | 1.30441 | 1.0894 | 77.73 | -0.2256 | 0.0598 | 0.2854 | 1,043.8723 | 0.171347 | -403.105365 | -403.097217 | -403.096272 | -403.13745 | 32.901 | CC12CC1C(O)C1CN21 | CC12CC1C(O)C1CN12 | false | CC1C2CC2C2(C)CC12 | C1C2CC2N2CC12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
56,967 | 2.49436 | 1.16944 | 0.91189 | 3.8795 | 72.58 | -0.2541 | -0.0013 | 0.2528 | 1,266.3011 | 0.121282 | -437.827745 | -437.818323 | -437.817378 | -437.862624 | 33.295 | OC(C#C)C1CN1C=O | C#CC(O)C1CN1C=O | false | CCC(C)C1CC1CC | C1CN1 | 125.127 | 31.3978 | -1.1789 | 2 | 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 |
36,683 | 3.07943 | 0.87786 | 0.7278 | 6.4291 | 74.84 | -0.2578 | 0.0084 | 0.2662 | 1,484.0363 | 0.124415 | -396.923716 | -396.914789 | -396.913844 | -396.958578 | 31.444 | N#CCNC1CC1C#N | N#CCNC1CC1C#N | true | CCCCC1CC1CC | C1CC1 | 121.143 | 31.1237 | 0.01166 | 3 | 1 |
125,874 | 3.63098 | 1.11948 | 1.0961 | 3.2946 | 77.26 | -0.2464 | 0.0115 | 0.258 | 1,187.9105 | 0.150108 | -398.148768 | -398.140648 | -398.139704 | -398.18312 | 30.013 | CC1CC1C1=NC=NN1 | CC1CC1c1ncn[nH]1 | false | CC1CC1C1CCCC1 | c1n[nH]c(C2CC2)n1 | 123.159 | 32.9047 | 0.9281 | 2 | 1 |
119,502 | 3.70682 | 1.09507 | 0.97476 | 1.7672 | 79.55 | -0.2175 | 0.0717 | 0.2893 | 1,293.9895 | 0.169939 | -403.043498 | -403.034886 | -403.033942 | -403.077131 | 32.694 | COCC12CN1C1CC21 | COCC12CN1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1N1CC21 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
111,725 | 2.17401 | 1.45546 | 1.07493 | 4.1634 | 74.17 | -0.2427 | -0.0012 | 0.2415 | 1,152.8536 | 0.136858 | -417.961103 | -417.95259 | -417.951646 | -417.995275 | 31.308 | OCC1C2CNC12C#N | N#CC12NCC1C2CO | false | CCC1C2CCC12CC | C1NC2CC12 | 124.143 | 30.4125 | -0.90972 | 3 | 2 |
98,752 | 3.18463 | 0.92724 | 0.81114 | 4.4068 | 68.25 | -0.2566 | -0.0586 | 0.198 | 1,395.6438 | 0.121707 | -475.006763 | -474.997594 | -474.99665 | -475.042272 | 31.978 | OCC(=O)C1NC1C=O | O=CC1NC1C(=O)CO | false | CCC(C)C1CC1CC | C1CN1 | 129.115 | 28.8685 | -1.9129 | 4 | 2 |
20,997 | 3.69256 | 1.76113 | 1.21042 | 2.0801 | 68.82 | -0.2059 | 0.0326 | 0.2385 | 983.3664 | 0.130817 | -379.951885 | -379.943539 | -379.942595 | -379.985428 | 29.312 | CN1C=C(C)C(O)=N1 | Cc1cn(C)nc1O | false | CC1CC(C)C(C)C1 | c1cn[nH]c1 | 112.132 | 29.6098 | 0.43412 | 3 | 1 |
6,814 | 3.13846 | 1.67063 | 1.43123 | 1.1603 | 73.55 | -0.2477 | 0.038 | 0.2858 | 960.5289 | 0.151062 | -347.762881 | -347.754137 | -347.753192 | -347.795804 | 32.608 | CC1(C)OCC1C#C | C#CC1COC1(C)C | false | CCC1CCC1(C)C | C1COC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
16,977 | 4.02346 | 2.31959 | 2.17189 | 1.8087 | 68.79 | -0.2289 | 0.0035 | 0.2324 | 706.2449 | 0.131774 | -346.467209 | -346.461531 | -346.460587 | -346.496446 | 24.505 | C1OC23CC(C=C2)C13 | C1=CC23CC1C2CO3 | false | C1CC23CCC2C1C3 | C1=CC23CC1C2CO3 | 108.14 | 29.42 | 0.9613 | 1 | 0 |
122,466 | 2.71736 | 0.87929 | 0.725 | 4.2613 | 77.58 | -0.2612 | 0.0155 | 0.2768 | 1,594.9735 | 0.158156 | -419.182778 | -419.172953 | -419.172009 | -419.219157 | 34.152 | CCOCC1NC1C#N | CCOCC1NC1C#N | true | CCCCC1CC1CC | C1CN1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
13,863 | 4.10139 | 1.64572 | 1.43036 | 4.5044 | 57.22 | -0.2363 | 0.0184 | 0.2546 | 883.6231 | 0.119724 | -436.961771 | -436.954213 | -436.953269 | -436.994799 | 27.017 | NC(=O)C1OCCO1 | NC(=O)C1OCCO1 | true | CC(C)C1CCCC1 | C1COCO1 | 117.104 | 24.8864 | -1.1554 | 3 | 1 |
128,916 | 7.42164 | 0.72557 | 0.66634 | 2.2547 | 67.48 | -0.3193 | -0.0575 | 0.2618 | 1,533.0849 | 0.10133 | -432.843925 | -432.836052 | -432.835108 | -432.877826 | 27.256 | N#CCCC1=NON=C1 | N#CCCc1cnon1 | false | CCCCC1CCCC1 | c1cnon1 | 123.115 | 28.232 | 0.52578 | 4 | 0 |
61,382 | 3.81551 | 0.76191 | 0.72495 | 2.7523 | 73.93 | -0.2406 | -0.0794 | 0.1612 | 1,560.2653 | 0.132602 | -455.162852 | -455.152644 | -455.1517 | -455.199945 | 34.544 | CC(NC(=N)C=O)C=O | CC(C=O)NC(=N)C=O | false | CCC(C)CC(C)CC | 128.131 | 32.4524 | -0.66043 | 3 | 2 | |
105,942 | 4.16648 | 1.33007 | 1.25605 | 1.676 | 81.73 | -0.2208 | 0.0819 | 0.3026 | 1,091.4315 | 0.172254 | -365.934638 | -365.927189 | -365.926245 | -365.966598 | 29.98 | CCC12C3C4CC(C14)N23 | CCC12C3C4CC3N1C42 | false | CCC12C3C4CC3C1C42 | C1C2C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
101,494 | 2.47094 | 0.94602 | 0.79919 | 4.8409 | 85.28 | -0.2599 | -0.0384 | 0.2215 | 1,519.3366 | 0.169078 | -399.351969 | -399.341366 | -399.340421 | -399.387901 | 38.154 | CCC(C)N=C(N)C#N | CCC(C)N=C(N)C#N | true | CCC(C)CC(C)CC | 125.175 | 36.9884 | 0.66568 | 2 | 1 | |
39,708 | 4.45913 | 1.55652 | 1.52205 | 1.2899 | 70.65 | -0.2356 | 0.0642 | 0.2998 | 889.1612 | 0.125618 | -400.622453 | -400.616399 | -400.615455 | -400.652706 | 25.285 | C1OC11C2C3C4C2C1N34 | C1OC12C1C3C4C1N4C32 | false | C1CC12C1C3C4C3C2C41 | C1OC12C1C3C4C1N4C32 | 121.139 | 28.866 | -0.55 | 2 | 0 |
20,397 | 4.96354 | 2.10726 | 1.50715 | 4.5481 | 59.1 | -0.2207 | 0.0051 | 0.2258 | 772.8169 | 0.098081 | -398.580733 | -398.574737 | -398.573792 | -398.611803 | 21.901 | C1CC2=C(O1)ON=C2 | c1noc2c1CCO2 | false | C1CC2CCCC2C1 | c1noc2c1CCO2 | 111.1 | 25.702 | 0.6095 | 3 | 0 |
76,047 | 2.46352 | 1.29194 | 1.08403 | 1.7703 | 82.34 | -0.242 | 0.0395 | 0.2815 | 1,202.0402 | 0.157229 | -385.82041 | -385.811194 | -385.81025 | -385.85445 | 34.107 | CC1C(C#C)C11COC1 | C#CC1C(C)C12COC2 | false | CCC1C(C)C12CCC2 | C1CC12COC2 | 122.167 | 34.739 | 0.9021 | 1 | 0 |
106,378 | 2.89601 | 1.35258 | 1.16844 | 2.1535 | 70.25 | -0.2476 | 0.0598 | 0.3073 | 1,109.343 | 0.160099 | -460.136918 | -460.128846 | -460.127902 | -460.169472 | 32.01 | OCC12CC(O1)C(O)C2 | OCC12CC(O)C(C1)O2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1O2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
19,091 | 3.65162 | 2.46151 | 2.37655 | 1.5201 | 69.39 | -0.2365 | 0.0746 | 0.311 | 707.0444 | 0.158323 | -347.743999 | -347.738678 | -347.737734 | -347.772988 | 23.834 | C1C2CC1C1CC2O1 | C1C2CC1C1CC2O1 | true | C1C2CC1C1CC2C1 | C1C2CC1C1CC2O1 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
76,372 | 2.62365 | 1.21372 | 1.12465 | 13.7132 | 74.48 | -0.1722 | -0.0022 | 0.1701 | 1,181.1329 | 0.159001 | -456.297347 | -456.287981 | -456.287037 | -456.331593 | 34.924 | CC1(C(N)C1[NH3+])C([O-])=O | CC1(C(=O)[O-])C(N)C1[NH3+] | false | CC(C)C1(C)C(C)C1C | C1CC1 | 130.147 | 27.7655 | -3.306 | 3 | 2 |
2,181 | 3.76038 | 2.8335 | 1.83757 | 1.593 | 52.27 | -0.2502 | 0.0524 | 0.3026 | 686.9143 | 0.125991 | -382.782251 | -382.775391 | -382.774446 | -382.813451 | 25.095 | OC1COCC1O | OC1COCC1O | true | CC1CCCC1C | C1CCOC1 | 104.105 | 22.8326 | -1.2616 | 3 | 2 |
124,491 | 2.55315 | 1.28689 | 1.03498 | 4.2214 | 78.2 | -0.2088 | 0.0078 | 0.2166 | 1,233.8246 | 0.160249 | -415.396245 | -415.386859 | -415.385915 | -415.431117 | 34.287 | CC(C)C1=C(N)N=NN1 | CC(C)c1[nH]nnc1N | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 126.163 | 34.8841 | 0.5103 | 3 | 2 |
110,774 | 2.68535 | 1.31044 | 1.13691 | 4.0775 | 74.71 | -0.2683 | 0.0109 | 0.2793 | 1,167.8937 | 0.159846 | -423.062713 | -423.054409 | -423.053465 | -423.09636 | 31.302 | CCC1C2CC(=O)OC12 | CCC1C2CC(=O)OC12 | true | CCC1C2CC(C)CC12 | O=C1CC2CC2O1 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
46,913 | 3.22919 | 1.33983 | 1.0289 | 1.8328 | 71.49 | -0.2444 | 0.0225 | 0.2669 | 1,132.6913 | 0.149982 | -439.103298 | -439.095555 | -439.09461 | -439.135837 | 29.974 | O=C1CCC2OC2CN1 | O=C1CCC2OC2CN1 | true | CC1CCC2CC2CC1 | O=C1CCC2OC2CN1 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
58,644 | 2.15291 | 1.37744 | 1.14012 | 3.1882 | 77.44 | -0.2516 | 0.0687 | 0.3202 | 1,210.6505 | 0.180402 | -424.186553 | -424.176799 | -424.175855 | -424.221565 | 36.482 | CC(O)C1(CO1)C1CC1 | CC(O)C1(C2CC2)CO1 | false | CC(C)C1(C2CC2)CC1 | C1CC1C1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
116,803 | 3.30855 | 0.74123 | 0.70671 | 1.5252 | 83.12 | -0.2434 | 0.0291 | 0.2724 | 1,750.1753 | 0.191504 | -441.481583 | -441.470662 | -441.469717 | -441.518792 | 38.867 | CCN=COCC(C)O | CCN=COCC(C)O | true | CCCCCCC(C)C | 131.175 | 36.6658 | 0.432 | 3 | 1 | |
22,903 | 2.13814 | 1.6978 | 0.98147 | 1.3494 | 70.01 | -0.2413 | -0.076 | 0.1654 | 1,143.8459 | 0.123343 | -474.999822 | -474.991301 | -474.990356 | -475.033171 | 31.588 | ON=C1C(O)CCC1=O | O=C1CCC(O)C1=NO | false | CCC1C(C)CCC1C | N=C1CCCC1=O | 129.115 | 29.4693 | -0.4596 | 4 | 2 |
83,828 | 2.76313 | 1.57952 | 1.25816 | 1.5976 | 72.22 | -0.2395 | 0.0162 | 0.2557 | 1,030.9615 | 0.1492 | -439.062769 | -439.054994 | -439.05405 | -439.094985 | 30.277 | OC1C2CCN=COC12 | OC1C2CCN=COC12 | true | CC1C2CCCCCC12 | C1=NCCC2CC2O1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
129,770 | 3.52878 | 1.63057 | 1.1249 | 4.5783 | 75.33 | -0.2051 | -0.0279 | 0.1772 | 1,014.027 | 0.115893 | -412.989317 | -412.982403 | -412.981459 | -413.020486 | 27.01 | NC1=C2CC=CN2N=N1 | Nc1nnn2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cn2nncc2C1 | 122.131 | 33.4684 | -0.1129 | 4 | 1 |
59,384 | 3.9723 | 0.81176 | 0.71459 | 4.4122 | 85.4 | -0.2378 | 0.0282 | 0.266 | 1,626.236 | 0.19319 | -404.368889 | -404.358767 | -404.357823 | -404.405126 | 36.143 | CC(C)C1CN(C1)C=O | CC(C)C1CN(C=O)C1 | false | CCC1CC(C(C)C)C1 | C1CNC1 | 127.187 | 35.965 | 0.7306 | 1 | 0 |
127,176 | 4.46104 | 1.09449 | 0.88376 | 1.4345 | 68.47 | -0.2522 | -0.0481 | 0.2041 | 1,204.3785 | 0.099882 | -470.001165 | -469.992899 | -469.991955 | -470.035252 | 28.593 | CN(C=O)C1=CN=NO1 | CN(C=O)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 127.103 | 28.765 | -0.3378 | 4 | 0 |
116,825 | 16.96055 | 0.38844 | 0.38155 | 1.7655 | 110.76 | -0.2329 | -0.0476 | 0.1853 | 2,665.39 | 0.109977 | -383.414341 | -383.404414 | -383.403469 | -383.45007 | 34.275 | OCCC#CC#CC#C | C#CC#CC#CCCO | false | CCCCCCCCC | 118.135 | 36.0878 | 0.0088 | 1 | 1 | |
90,460 | 2.40486 | 1.53951 | 1.24565 | 3.0843 | 78.48 | -0.2493 | 0.009 | 0.2583 | 1,088.3328 | 0.161097 | -382.071179 | -382.063025 | -382.062081 | -382.104226 | 31.233 | CC1CC2C(C#N)N2C1 | CC1CC2C(C#N)N2C1 | true | CCC1C2CC(C)CC12 | C1CC2CN2C1 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
58,099 | 2.05708 | 1.17758 | 1.05509 | 0.0834 | 98.31 | -0.2882 | 0.0731 | 0.3613 | 1,437.9328 | 0.272392 | -354.77053 | -354.75826 | -354.757316 | -354.807308 | 46.861 | CC(C)C(C)(C)C(C)C | CC(C)C(C)(C)C(C)C | true | CC(C)C(C)(C)C(C)C | 128.259 | 43.457 | 3.3246 | 0 | 0 | |
32,071 | 2.68638 | 1.22922 | 0.86655 | 1.3457 | 86.58 | -0.2358 | -0.0018 | 0.234 | 1,338.8963 | 0.160286 | -385.961033 | -385.952158 | -385.951214 | -385.995819 | 32.69 | CC1=CC(CO)=CC=C1 | Cc1cccc(CO)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 122.167 | 37.1018 | 1.48732 | 1 | 1 |
94,869 | 2.81647 | 1.77074 | 1.39329 | 1.6462 | 75.13 | -0.2452 | 0.0582 | 0.3034 | 975.4217 | 0.161023 | -422.942965 | -422.935696 | -422.934751 | -422.974611 | 29.72 | OC1COC23CC(C2)C13 | OC1COC23CC(C2)C13 | true | CC1CCC23CC(C2)C13 | C1CC2C3CC2(C3)O1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
123,523 | 4.12165 | 1.83852 | 1.27139 | 4.0227 | 73.11 | -0.2578 | -0.0658 | 0.192 | 887.9643 | 0.094681 | -411.850579 | -411.845037 | -411.844093 | -411.880454 | 22.072 | C1=NN2C=CC=NC2=N1 | c1cnc2ncnn2c1 | false | C1CCC2CCCC2C1 | c1cnc2ncnn2c1 | 120.115 | 30.782 | 0.1243 | 4 | 0 |
84,629 | 2.33209 | 1.88114 | 1.53194 | 2.8943 | 68.84 | -0.2349 | -0.0288 | 0.2061 | 921.1094 | 0.125932 | -437.868541 | -437.861309 | -437.860364 | -437.900077 | 28.582 | OC1C=CC2NC1C2=O | O=C1C2C=CC(O)C1N2 | false | CC1CCC2CC1C2C | O=C1C2C=CCC1N2 | 125.127 | 30.8655 | -1.1734 | 3 | 2 |
56,346 | 2.94109 | 0.98552 | 0.88616 | 4.9869 | 84.55 | -0.2563 | -0.0362 | 0.2201 | 1,402.9671 | 0.168091 | -399.348288 | -399.337581 | -399.336636 | -399.383501 | 39.497 | CC(C)(C)N=C(N)C#N | CC(C)(C)N=C(N)C#N | true | CCC(C)CC(C)(C)C | 125.175 | 36.9884 | 0.66568 | 2 | 1 | |
113,653 | 3.48922 | 0.90002 | 0.84989 | 0.8765 | 63.82 | -0.2626 | -0.1122 | 0.1504 | 1,355.5676 | 0.109298 | -494.876963 | -494.867762 | -494.866818 | -494.912327 | 31.376 | OCC1OC1C(=O)C=O | O=CC(=O)C1OC1CO | false | CCC(C)C1CC1CC | C1CO1 | 130.099 | 26.8178 | -1.4859 | 4 | 1 |
21,147 | 5.28912 | 1.64797 | 1.26635 | 2.0369 | 67.42 | -0.2512 | -0.0973 | 0.1539 | 900.5022 | 0.0941 | -394.730277 | -394.722941 | -394.721996 | -394.76249 | 25.645 | CN=C1ON=NC=C1 | CN=c1ccnno1 | false | CCC1CCCCC1 | N=c1ccnno1 | 111.104 | 25.785 | -0.3999 | 4 | 0 |
130,339 | 3.26908 | 1.64877 | 1.10606 | 10.68 | 75.34 | -0.1651 | -0.0189 | 0.1463 | 1,006.2167 | 0.103291 | -432.757427 | -432.750275 | -432.749331 | -432.789368 | 26.682 | [NH3+][C-]1C=CC2=NON=C12 | [NH3+][c-]1ccc2nonc21 | false | CC1CCC2CCCC12 | [c-]1ccc2nonc12 | 123.115 | 29.9451 | -0.1849 | 3 | 1 |
29,662 | 2.39459 | 1.69888 | 1.00555 | 4.4517 | 64.4 | -0.189 | 0.045 | 0.234 | 1,106.3991 | 0.111813 | -491.124584 | -491.115323 | -491.114379 | -491.15891 | 32.272 | CN1C(=O)OC(O)=C1N | Cn1c(N)c(O)oc1=O | false | CC1CC(C)C(C)C1C | O=c1[nH]cco1 | 130.103 | 30.0262 | -0.7339 | 5 | 2 |
109,348 | 2.94848 | 1.27233 | 0.95787 | 1.864 | 81.44 | -0.2136 | 0.0233 | 0.2369 | 1,249.1806 | 0.172055 | -403.121478 | -403.112908 | -403.111964 | -403.154885 | 32.561 | OCC1=CCCN2CC12 | OCC1=CCCN2CC12 | true | CCC1CCCC2CC12 | C1=CC2CN2CC1 | 125.171 | 35.1468 | -0.007 | 2 | 1 |
7,994 | 3.34993 | 1.85728 | 1.30903 | 1.9482 | 66.15 | -0.2665 | 0.0239 | 0.2904 | 955.7235 | 0.141793 | -401.030879 | -401.02291 | -401.021966 | -401.063237 | 29.308 | CC1OC(C)C(=N)O1 | CC1OC(=N)C(C)O1 | false | CC1CC(C)C(C)C1 | N=C1COCO1 | 115.132 | 28.8207 | 0.74497 | 3 | 1 |
9,579 | 4.23819 | 1.29218 | 1.2067 | 2.5331 | 73.8 | -0.2498 | -0.0271 | 0.2227 | 1,029.7853 | 0.127579 | -346.575641 | -346.567143 | -346.566199 | -346.608421 | 31.091 | CC1(CC1C#C)C=O | C#CC1CC1(C)C=O | false | CCC1CC1(C)CC | C1CC1 | 108.14 | 31.111 | 0.8447 | 1 | 0 |
23,815 | 3.38578 | 2.36828 | 1.39353 | 5.0804 | 59.2 | -0.2302 | -0.0592 | 0.171 | 776.2412 | 0.072967 | -434.825781 | -434.819548 | -434.818604 | -434.856393 | 23.074 | FC1=CNN=NC1=N | N=c1nn[nH]cc1F | false | CC1CCCCC1C | N=c1cc[nH]nn1 | 114.083 | 22.1954 | -0.57673 | 3 | 2 |
115,303 | 4.32556 | 0.9645 | 0.83109 | 2.1409 | 77.64 | -0.2375 | 0.0304 | 0.2679 | 1,421.0862 | 0.170579 | -440.295936 | -440.286511 | -440.285567 | -440.330531 | 33.883 | COC1COC(C)=NC1 | COC1CN=C(C)OC1 | false | CCC1CCC(C)CC1 | C1=NCCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
94,707 | 3.22722 | 1.22832 | 1.06012 | 1.2114 | 85.78 | -0.242 | 0.0849 | 0.3269 | 1,261.4913 | 0.206677 | -388.298845 | -388.289943 | -388.288999 | -388.331809 | 35.442 | CC1CC2CC2(C)CO1 | CC1CC2CC2(C)CO1 | true | CC1CCC2(C)CC2C1 | C1CC2CC2CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
18,324 | 3.25841 | 2.33196 | 1.51518 | 3.8499 | 68.29 | -0.237 | 0.0207 | 0.2577 | 841.8728 | 0.145125 | -363.890747 | -363.884078 | -363.883134 | -363.921742 | 25.626 | O=C1CCC2CCN12 | O=C1CCC2CCN12 | true | CC1CCC2CCC12 | O=C1CCC2CCN12 | 111.144 | 29.352 | 0.3811 | 1 | 0 |
4,010 | 4.10811 | 1.12048 | 0.9023 | 6.5567 | 69.47 | -0.2347 | -0.0764 | 0.1583 | 1,242.6902 | 0.129307 | -416.991713 | -416.983002 | -416.982058 | -417.025505 | 29.84 | C[NH2+]CC(C=O)=N[O-] | C[NH2+]CC(C=O)=N[O-] | true | CCCC(CC)CC | 116.12 | 29.5824 | -1.6827 | 3 | 1 | |
103,653 | 3.33178 | 0.98946 | 0.97062 | 1.1741 | 87.75 | -0.2448 | 0.014 | 0.2588 | 1,402.3828 | 0.204577 | -388.311927 | -388.301912 | -388.300968 | -388.346539 | 38.223 | CCC1(O)CC(C)C=C1 | CCC1(O)C=CC(C)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
10,827 | 4.47763 | 1.43476 | 1.14359 | 3.939 | 71.94 | -0.2337 | 0.0336 | 0.2673 | 1,056.7934 | 0.167706 | -365.12242 | -365.114531 | -365.113586 | -365.154608 | 29.943 | CC1CCC(=O)NC1 | CC1CCC(=O)NC1 | true | CC1CCC(C)CC1 | O=C1CCCCN1 | 113.16 | 31.4077 | 0.5325 | 1 | 1 |
88,505 | 2.32516 | 1.46446 | 1.18352 | 3.9844 | 76.45 | -0.2422 | 0.0241 | 0.2663 | 1,118.7858 | 0.146803 | -401.927349 | -401.918465 | -401.917521 | -401.961084 | 33.349 | OC1CC1C1(CC1)C#N | N#CC1(C2CC2O)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CC1 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
102,946 | 2.66325 | 0.91601 | 0.73792 | 4.7231 | 71.5 | -0.2657 | 0.0018 | 0.2674 | 1,504.5896 | 0.13447 | -455.166917 | -455.156924 | -455.15598 | -455.203515 | 33.666 | COC(CNC=O)C#N | COC(C#N)CNC=O | false | CCCCC(CC)CC | 128.131 | 30.4767 | -0.72902 | 3 | 1 | |
120,946 | 4.14571 | 0.84277 | 0.81923 | 0.0633 | 92.76 | -0.2867 | 0.0891 | 0.3758 | 1,577.5595 | 0.231509 | -352.357248 | -352.348427 | -352.347483 | -352.390922 | 35.06 | CCCC1CC2CC1C2 | CCCC1CC2CC1C2 | true | CCCC1CC2CC1C2 | C1CC2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
48,832 | 2.73081 | 1.63332 | 1.15062 | 4.8062 | 62.62 | -0.2532 | -0.0571 | 0.196 | 1,011.3367 | 0.100617 | -473.841975 | -473.834269 | -473.833325 | -473.874636 | 27.79 | O=CC12OC1CNC2=O | O=CC12OC1CNC2=O | true | CCC12CC1CCC2C | O=C1NCC2OC12 | 127.099 | 26.6777 | -1.5473 | 3 | 1 |
7,512 | 4.81673 | 1.17872 | 1.10921 | 4.156 | 68.57 | -0.2708 | 0.0326 | 0.3035 | 1,085.5126 | 0.140674 | -363.863447 | -363.854763 | -363.853819 | -363.896567 | 31.679 | CC1(CC#N)CC1O | CC1(CC#N)CC1O | true | CCCC1(C)CC1C | C1CC1 | 111.144 | 28.9608 | 0.67098 | 2 | 1 |
123,157 | 7.4607 | 0.44773 | 0.43959 | 0.9328 | 91.55 | -0.2414 | 0.0898 | 0.3312 | 2,598.4486 | 0.227077 | -389.476499 | -389.465437 | -389.464493 | -389.514251 | 39.359 | CCCCCOC1CC1 | CCCCCOC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
31,790 | 3.14864 | 1.31573 | 0.98712 | 2.5525 | 71.27 | -0.1923 | 0.0543 | 0.2467 | 1,182.9914 | 0.13567 | -455.169463 | -455.160123 | -455.159178 | -455.204674 | 32.503 | COC1=CN=C(O)N1C | COc1cnc(O)n1C | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 128.131 | 31.4248 | 0.1343 | 4 | 1 |
4,087 | 3.70872 | 1.97223 | 1.29782 | 3.3316 | 65.73 | -0.2331 | -0.0718 | 0.1613 | 867.6964 | 0.095628 | -398.583386 | -398.576546 | -398.575602 | -398.614536 | 25.411 | ON=C1CC=CC1=O | O=C1C=CCC1=NO | false | CCC1CCCC1C | N=C1CC=CC1=O | 111.1 | 27.9855 | 0.3456 | 3 | 1 |
113,660 | 3.40493 | 0.83019 | 0.75806 | 3.286 | 81.33 | -0.263 | -0.0244 | 0.2386 | 1,592.1105 | 0.180833 | -424.23883 | -424.228829 | -424.227885 | -424.274436 | 36.36 | CCC1CC1C(=O)CO | CCC1CC1C(=O)CO | true | CCC(C)C1CC1CC | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
86,612 | 2.98462 | 1.07912 | 0.91045 | 1.0389 | 89.8 | -0.2209 | 0.0853 | 0.3062 | 1,412.4568 | 0.217087 | -368.375698 | -368.365981 | -368.365036 | -368.410208 | 37.13 | CC1CC(C1C)N1CC1 | CC1CC(N2CC2)C1C | false | CC1CC(C2CC2)C1C | C1CC(N2CC2)C1 | 125.215 | 38.306 | 1.3465 | 1 | 0 |
39,940 | 2.98453 | 1.5999 | 1.22462 | 1.2035 | 78.29 | -0.2357 | 0.0163 | 0.2521 | 1,040.1494 | 0.149574 | -401.91562 | -401.908354 | -401.90741 | -401.947297 | 29.15 | C1NC11C=CCC2OC12 | C1=CC2(CN2)C2OC2C1 | false | C1CC2CC2C2(C1)CC2 | C1=CC2(CN2)C2OC2C1 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
57,985 | 3.67022 | 0.88973 | 0.78051 | 4.0284 | 70.57 | -0.2664 | -0.0132 | 0.2532 | 1,442.2156 | 0.133809 | -455.153024 | -455.143243 | -455.142299 | -455.188712 | 34.357 | CC(O)C(=N)OCC#N | CC(O)C(=N)OCC#N | true | CCCCC(C)C(C)C | 128.131 | 30.9725 | -0.11535 | 4 | 2 | |
66,798 | 3.37274 | 1.95323 | 1.9504 | 1.872 | 76.74 | -0.2054 | 0.0521 | 0.2575 | 830.4301 | 0.149601 | -364.685254 | -364.679178 | -364.678234 | -364.715275 | 26.137 | CC12C3C4C5C3C1N5C24 | CC12C3C4C5C3C1N5C42 | false | CC12C3C4C5C3C1C5C42 | C12C3C4C1C1C2C3N41 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
8,853 | 4.80954 | 1.31465 | 1.04604 | 3.7931 | 60.52 | -0.2676 | -0.0155 | 0.2521 | 1,075.2332 | 0.117515 | -437.000781 | -436.991961 | -436.991017 | -437.034664 | 29.366 | COC(=O)N(C)C=O | COC(=O)N(C)C=O | true | CCC(C)C(C)CC | 117.104 | 26.232 | -0.159 | 3 | 0 | |
122,047 | 2.53436 | 0.90826 | 0.69567 | 2.2653 | 67.07 | -0.2839 | -0.0663 | 0.2176 | 1,538.0447 | 0.120751 | -475.011694 | -475.001611 | -475.000666 | -475.049022 | 33.363 | OCCOC(C=O)C#N | N#CC(C=O)OCCO | false | CCCCC(CC)CC | 129.115 | 28.5028 | -0.91362 | 4 | 1 | |
33,368 | 4.56407 | 0.52953 | 0.47586 | 4.6165 | 94.02 | -0.264 | -0.054 | 0.21 | 2,090.451 | 0.075426 | -361.139452 | -361.130489 | -361.129545 | -361.174226 | 31.034 | C#CC#CCC#CC#N | C#CC#CCC#CC#N | true | CCCCCCCCC | 113.119 | 34.615 | 0.54008 | 1 | 0 | |
20,007 | 3.88319 | 1.49897 | 1.23746 | 4.6625 | 62.69 | -0.2434 | -0.0234 | 0.2201 | 965.8992 | 0.118028 | -399.748423 | -399.740887 | -399.739942 | -399.781003 | 26.83 | O=CC1NC1C1CO1 | O=CC1NC1C1CO1 | true | CCC1CC1C1CC1 | C1NC1C1CO1 | 113.116 | 26.5157 | -1.0755 | 3 | 1 |
60,813 | 3.04787 | 1.11632 | 0.85327 | 1.9811 | 62.63 | -0.271 | -0.0469 | 0.2241 | 1,270.3902 | 0.122518 | -512.201583 | -512.192451 | -512.191507 | -512.235871 | 33.418 | NC(=O)C(O)C(O)C=O | NC(=O)C(O)C(O)C=O | true | CCC(C)C(C)C(C)C | 133.103 | 27.272 | -2.6076 | 4 | 3 | |
43,010 | 2.24761 | 2.02041 | 1.3318 | 3.3325 | 76.17 | -0.2301 | -0.0199 | 0.2103 | 989.1937 | 0.150033 | -401.929339 | -401.922137 | -401.921193 | -401.960806 | 28.959 | O=C1C2CC2CN2CC12 | O=C1C2CC2CN2CC12 | true | CC1C2CC2CC2CC21 | O=C1C2CC2CN2CC12 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
72,009 | 2.76087 | 1.64608 | 1.19675 | 3.854 | 70.41 | -0.2359 | -0.0249 | 0.2109 | 1,012.8647 | 0.123701 | -437.806798 | -437.799208 | -437.798264 | -437.838789 | 29.265 | OC12CN3CC1(C=O)C23 | O=CC12CN3CC1(O)C32 | false | CCC12CC3CC1(C)C32 | C1C2C3CN1C23 | 125.127 | 28.8078 | -1.3858 | 3 | 1 |
45,050 | 2.58332 | 1.83416 | 1.25803 | 2.752 | 72.76 | -0.2445 | -0.0282 | 0.2164 | 996.1854 | 0.137933 | -417.98513 | -417.977814 | -417.97687 | -418.017017 | 28.746 | O=C1CC2NC2C11CN1 | O=C1CC2NC2C12CN2 | false | CC1CC2CC2C12CC2 | O=C1CC2NC2C12CN2 | 124.143 | 31.0694 | -1.3584 | 3 | 2 |
78,285 | 2.21217 | 1.67444 | 1.48212 | 0.8382 | 78.17 | -0.2474 | 0.0685 | 0.3159 | 1,035.0837 | 0.17 | -403.094029 | -403.085091 | -403.084147 | -403.126942 | 34.711 | CC12NC1(C)C1C(O)C21 | CC12NC1(C)C1C(O)C12 | false | CC1C2C1C1(C)CC21C | C1C2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
63,373 | 2.66679 | 1.19841 | 1.12186 | 0.0764 | 94.54 | -0.2366 | 0.0291 | 0.2656 | 1,307.7006 | 0.227371 | -352.386081 | -352.375844 | -352.374899 | -352.420482 | 40.32 | CC1(C)CC(C)(C)C=C1 | CC1(C)C=CC(C)(C)C1 | false | CC1(C)CCC(C)(C)C1 | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
89,659 | 2.98162 | 1.24502 | 1.05361 | 1.243 | 84.83 | -0.2134 | 0.0423 | 0.2558 | 1,207.1091 | 0.156568 | -385.832153 | -385.822714 | -385.821769 | -385.865873 | 35.96 | CC1CC2(CC12O)C#C | C#CC12CC(C)C1(O)C2 | false | CCC12CC(C)C1(C)C2 | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
77,175 | 2.89075 | 1.25877 | 1.02702 | 3.2391 | 65.1 | -0.248 | 0.001 | 0.249 | 1,163.9579 | 0.124206 | -475.01014 | -475.001781 | -475.000837 | -475.043805 | 30.075 | NC1C(OC1=O)C1CO1 | NC1C(=O)OC1C1CO1 | false | CC1CC(C2CC2)C1C | O=C1CC(C2CO2)O1 | 129.115 | 27.5954 | -1.3621 | 4 | 1 |
56,555 | 2.81322 | 1.13814 | 0.84216 | 4.1089 | 73.41 | -0.25 | 0.0088 | 0.2587 | 1,314.876 | 0.147562 | -435.31197 | -435.302055 | -435.301111 | -435.347694 | 35.848 | CC(C(N)C#N)C(N)=O | CC(C(N)=O)C(N)C#N | false | CCC(C)C(C)C(C)C | 127.147 | 31.9468 | -1.04132 | 3 | 2 | |
92,333 | 2.21385 | 1.78354 | 1.14537 | 1.568 | 82.19 | -0.2124 | 0.0802 | 0.2926 | 1,147.7673 | 0.195163 | -404.334293 | -404.325587 | -404.324642 | -404.367368 | 33.598 | CC1COC2CN(C)C12 | CC1COC2CN(C)C12 | true | CC1CCC2CC(C)C12 | C1CC2NCC2O1 | 127.187 | 35.322 | 0.3353 | 2 | 0 |
32,670 | 2.9258 | 1.52649 | 1.08655 | 2.6742 | 77.79 | -0.2316 | -0.0541 | 0.1775 | 1,105.0373 | 0.139115 | -414.235492 | -414.22762 | -414.226676 | -414.268198 | 29.339 | CCN1C=NC=NC1=N | CCn1cncnc1=N | false | CCC1CCCCC1C | N=c1ncnc[nH]1 | 124.147 | 31.5507 | -0.22253 | 4 | 1 |
5,729 | 5.03772 | 2.14682 | 1.54316 | 4.7956 | 62.62 | -0.2005 | 0.0355 | 0.236 | 770.9926 | 0.111232 | -378.744723 | -378.738841 | -378.737896 | -378.774802 | 22.316 | C1CN2C=NC=C2O1 | c1ncn2c1OCC2 | false | C1CC2CCCC2C1 | c1ncn2c1OCC2 | 110.116 | 27.722 | 0.2755 | 3 | 0 |
70,678 | 2.85162 | 1.58847 | 1.20822 | 1.9892 | 75.83 | -0.2432 | 0.0148 | 0.258 | 1,064.7636 | 0.160871 | -419.185869 | -419.177639 | -419.176694 | -419.218541 | 31.402 | CC12CN=COCC1N2 | CC12CN=COCC1N2 | true | CC12CCCCCC1C2 | C1=NCC2NC2CO1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
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