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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
58,579 | 2.37295 | 1.44615 | 1.25437 | 2.2641 | 79.35 | -0.2477 | 0.0065 | 0.2542 | 1,134.9103 | 0.181636 | -424.239662 | -424.230234 | -424.22929 | -424.273329 | 36.586 | CC(O)C1(O)CCC=C1 | CC(O)C1(O)C=CCC1 | false | CC(C)C1(C)CCCC1 | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
75,839 | 2.53047 | 1.72603 | 1.21982 | 3.8464 | 75.67 | -0.222 | 0.0571 | 0.2791 | 1,063.1793 | 0.159989 | -419.246657 | -419.237969 | -419.237025 | -419.279582 | 33.101 | CN1C(=O)NC2CC12C | CN1C(=O)NC2CC21C | false | CC1CC2CC2(C)C1C | O=C1NC2CC2N1 | 126.159 | 33.1047 | 0.1724 | 1 | 1 |
82,355 | 3.19188 | 1.35509 | 1.10951 | 3.4235 | 76.96 | -0.2429 | 0.0529 | 0.2959 | 1,110.4638 | 0.148583 | -401.893347 | -401.885313 | -401.884369 | -401.926021 | 31.748 | OC1C2NC2CC1C#C | C#CC1CC2NC2C1O | false | CCC1CC2CC2C1C | C1CC2NC2C1 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
117,519 | 2.19306 | 1.11722 | 0.87192 | 4.6101 | 75.2 | -0.2536 | -0.0022 | 0.2515 | 1,397.6346 | 0.146196 | -435.275402 | -435.265203 | -435.264259 | -435.311449 | 35.789 | CCOC(C#N)C(N)=N | CCOC(C#N)C(=N)N | false | CCCC(CC)C(C)C | 127.147 | 32.9411 | -0.14895 | 3 | 2 | |
86,023 | 3.09947 | 1.16675 | 1.09875 | 5.8552 | 78.71 | -0.2307 | 0.0061 | 0.2368 | 1,195.4435 | 0.147841 | -398.154424 | -398.145371 | -398.144427 | -398.188324 | 32.749 | CN1CC(C)(N=C1)C#N | CN1C=NC(C)(C#N)C1 | false | CCC1(C)CCC(C)C1 | C1=NCCN1 | 123.159 | 35.14 | 0.24238 | 3 | 0 |
13,952 | 4.8899 | 1.31215 | 1.21792 | 4.0854 | 72.33 | -0.2693 | 0.0329 | 0.3021 | 1,019.7551 | 0.14315 | -326.716165 | -326.708746 | -326.707802 | -326.748248 | 27.869 | N#CCC12CC1CC2 | N#CCC12CCC1C2 | false | CCCC12CCC1C2 | C1CC2CC12 | 107.156 | 30.004 | 1.70018 | 1 | 0 |
83,500 | 3.03164 | 1.53583 | 1.49184 | 2.9642 | 63.37 | -0.2431 | 0.0015 | 0.2446 | 931.2874 | 0.127681 | -475.051227 | -475.044449 | -475.043504 | -475.082243 | 27.263 | OC1C2CNC1C(=O)O2 | O=C1OC2CNC1C2O | false | CC1CC2CCC1C2C | O=C1OC2CNC1C2 | 129.115 | 27.6775 | -1.7555 | 4 | 2 |
15,611 | 3.31922 | 1.83785 | 1.21442 | 5.291 | 69.6 | -0.2311 | -0.0498 | 0.1813 | 977.0137 | 0.130833 | -379.94805 | -379.94008 | -379.939136 | -379.98072 | 28.367 | CN=C1NCCC1=O | CN=C1NCCC1=O | true | CCC1CCCC1C | N=C1NCCC1=O | 112.132 | 30.9857 | -0.4229 | 2 | 1 |
30,885 | 2.44808 | 1.40268 | 0.93167 | 2.5559 | 69.9 | -0.1686 | 0.0476 | 0.2162 | 1,222.823 | 0.123184 | -475.025271 | -475.016059 | -475.015115 | -475.059357 | 33.239 | COC1=C(O)C=C(N)O1 | COc1oc(N)cc1O | false | CCC1CC(C)CC1C | c1ccoc1 | 129.115 | 31.3372 | 0.576 | 4 | 2 |
82,259 | 3.16414 | 1.38514 | 1.06512 | 1.6511 | 82.84 | -0.2326 | -0.0358 | 0.1969 | 1,120.8415 | 0.135043 | -384.65167 | -384.643555 | -384.642611 | -384.68411 | 31.464 | CC1C2OC2C=C1C#C | C#CC1=CC2OC2C1C | false | CCC1CC2CC2C1C | C1=CC2OC2C1 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
92,246 | 2.66703 | 1.60429 | 1.3264 | 1.7502 | 81.91 | -0.2343 | 0.0749 | 0.3092 | 1,071.2158 | 0.183142 | -387.047064 | -387.039068 | -387.038124 | -387.07939 | 31.887 | CC1OC2CC3CCC123 | CC1OC2CC3CCC312 | false | CC1CC2CC3CCC132 | C1CC23COC2CC13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
119,188 | 1.94365 | 1.21805 | 0.84717 | 3.1101 | 73.62 | -0.2773 | 0.0042 | 0.2816 | 1,385.0905 | 0.144911 | -439.073805 | -439.063744 | -439.0628 | -439.10943 | 35.17 | CC1OC1(CCO)C#N | CC1OC1(C#N)CCO | false | CCCC1(CC)CC1C | C1CO1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
31,420 | 3.99655 | 1.1729 | 0.91199 | 4.1414 | 79.19 | -0.2007 | -0.031 | 0.1697 | 1,232.3343 | 0.126409 | -434.106257 | -434.098274 | -434.097329 | -434.13905 | 29.638 | COC1=CC(=N)NC=N1 | COc1cc(=N)[nH]cn1 | false | CCC1CCCC(C)C1 | N=c1ccnc[nH]1 | 125.131 | 30.9944 | -0.10223 | 3 | 2 |
51,758 | 2.93111 | 0.9451 | 0.75842 | 2.7115 | 80.36 | -0.2373 | -0.0274 | 0.2099 | 1,467.635 | 0.144939 | -401.890887 | -401.881588 | -401.880644 | -401.92601 | 33.28 | O=CCN1CCC1C#C | C#CC1CCN1CC=O | false | CCCC1CCC1CC | C1CNC1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
14,246 | 3.95506 | 1.75277 | 1.57897 | 4.1572 | 64 | -0.2709 | 0.009 | 0.2799 | 858.5442 | 0.131187 | -383.756331 | -383.749356 | -383.748412 | -383.787616 | 26.317 | CC1CC2C1OC2=O | CC1CC2C(=O)OC12 | false | CC1CC2C(C)CC12 | O=C1OC2CCC12 | 112.128 | 27.151 | 0.5678 | 2 | 0 |
110,423 | 4.6815 | 1.09885 | 1.00629 | 2.3974 | 79.64 | -0.2353 | 0.0857 | 0.321 | 1,256.5447 | 0.170478 | -403.081509 | -403.073009 | -403.072065 | -403.114439 | 32.382 | COC1C2N3C1CC23C | COC1C2CC3(C)C1N23 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1N23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
16,856 | 3.93084 | 1.94089 | 1.45157 | 3.2252 | 69.25 | -0.249 | 0.032 | 0.281 | 871.2564 | 0.144614 | -363.867645 | -363.860919 | -363.859975 | -363.898625 | 26.521 | N=C1CCC2CC2O1 | N=C1CCC2CC2O1 | true | CC1CCC2CC2C1 | N=C1CCC2CC2O1 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
98,558 | 3.77212 | 1.07767 | 0.92065 | 4.1585 | 73.75 | -0.2592 | -0.032 | 0.2271 | 1,274.7511 | 0.147334 | -439.058789 | -439.050297 | -439.049353 | -439.092339 | 31.705 | OCC(=O)C12CCC1N2 | O=C(CO)C12CCC1N2 | false | CCC(C)C12CCC1C2 | C1CC2NC12 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
90,050 | 3.76338 | 1.28544 | 1.18715 | 3.3958 | 81.56 | -0.2373 | 0.0145 | 0.2518 | 1,102.8907 | 0.159556 | -385.794654 | -385.786876 | -385.785931 | -385.826671 | 30.93 | CC1CC23CC(C12)C3=O | CC1CC23CC(C2=O)C13 | false | CC1CC23CC(C2C)C13 | O=C1C2CC13CCC23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
59,715 | 3.05939 | 1.21422 | 0.97619 | 3.0254 | 77.58 | -0.254 | 0.0705 | 0.3245 | 1,262.7941 | 0.182602 | -424.224327 | -424.215464 | -424.214519 | -424.25781 | 34.184 | CC(O)C1CCC2OC12 | CC(O)C1CCC2OC21 | false | CC(C)C1CCC2CC21 | C1CC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
99,840 | 2.10019 | 1.36919 | 1.20489 | 5.4239 | 70.22 | -0.2443 | -0.0065 | 0.2377 | 1,140.1765 | 0.134959 | -451.32345 | -451.313378 | -451.312434 | -451.35829 | 36.799 | NCC(O)(C#N)C(N)=N | N#CC(O)(CN)C(=N)N | false | CCC(C)(CC)C(C)C | 128.135 | 31.5313 | -1.86425 | 4 | 4 | |
120,183 | 4.6557 | 0.79273 | 0.76132 | 2.751 | 76.57 | -0.2402 | 0.0113 | 0.2515 | 1,505.7886 | 0.158973 | -422.980564 | -422.971835 | -422.970891 | -423.014853 | 32.285 | OCCC1C2CC1C2=O | O=C1C2CC1C2CCO | false | CCCC1C2CC1C2C | O=C1C2CC1C2 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
48,462 | 1.89517 | 1.67312 | 1.30216 | 4.4818 | 65.29 | -0.2619 | -0.0524 | 0.2094 | 1,025.5602 | 0.098568 | -473.851486 | -473.842763 | -473.841819 | -473.885742 | 29.794 | O=CC1(CNC1=O)C=O | O=CC1(C=O)CNC1=O | false | CCC1(CC)CCC1C | O=C1CCN1 | 127.099 | 27.5707 | -1.4996 | 3 | 1 |
99,447 | 3.45031 | 0.72478 | 0.61609 | 2.8972 | 84.59 | -0.2638 | -0.038 | 0.2258 | 1,695.8616 | 0.098625 | -399.495334 | -399.48588 | -399.484936 | -399.530349 | 33.125 | OCC(C#N)C#CC#C | C#CC#CC(C#N)CO | false | CCCCC(CC)CC | 119.123 | 32.7978 | -0.24492 | 2 | 1 | |
122,062 | 3.08979 | 0.66284 | 0.5719 | 1.7267 | 88.6 | -0.2589 | 0.0534 | 0.3123 | 1,987.7905 | 0.202679 | -388.260749 | -388.249258 | -388.248314 | -388.298161 | 40.826 | CCC(CCCO)C#C | C#CC(CC)CCCO | false | CCCCC(CC)CC | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
87,244 | 3.55814 | 0.81949 | 0.81096 | 4.272 | 77.34 | -0.2474 | 0.0331 | 0.2805 | 1,493.4212 | 0.169248 | -440.294365 | -440.284239 | -440.283295 | -440.330514 | 36.526 | CC1(CNC=O)CC1O | CC1(CNC=O)CC1O | true | CCCCC1(C)CC1C | C1CC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
129,265 | 6.47749 | 0.92197 | 0.81111 | 2.5542 | 62.11 | -0.2722 | -0.0315 | 0.2407 | 1,281.7642 | 0.07717 | -468.798519 | -468.790976 | -468.790032 | -468.831585 | 26.49 | N=C1ON=C(CC#N)O1 | N#CCc1noc(=N)o1 | false | CCCC1CCC(C)C1 | N=c1ocno1 | 125.087 | 23.9407 | -0.18685 | 5 | 1 |
129,956 | 3.14485 | 1.02371 | 0.81886 | 2.6694 | 70.91 | -0.2183 | -0.0026 | 0.2157 | 1,360.2196 | 0.136297 | -455.126366 | -455.117408 | -455.116464 | -455.160665 | 32.463 | NC1=CON=C1CCO | Nc1conc1CCO | false | CCCC1CCCC1C | c1cnoc1 | 128.131 | 31.7052 | -0.2084 | 4 | 2 |
7,174 | 6.84458 | 0.79747 | 0.74683 | 4.3776 | 65.49 | -0.275 | 0.0268 | 0.3017 | 1,448.4144 | 0.140262 | -401.005008 | -400.995527 | -400.994583 | -401.039845 | 32.664 | OCCC(O)CC#N | N#CCC(O)CCO | false | CCCC(C)CCC | 115.132 | 27.9396 | -0.35662 | 3 | 2 | |
80,694 | 2.17736 | 1.38803 | 1.22143 | 4.2603 | 76.43 | -0.2286 | -0.0156 | 0.213 | 1,143.9585 | 0.157463 | -423.003518 | -422.994332 | -422.993387 | -423.037709 | 33.998 | CC12C(O)C1CC2C=O | CC12C(C=O)CC1C2O | false | CCC1CC2C(C)C12C | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
83,528 | 2.8944 | 1.76309 | 1.60552 | 2.6804 | 69.07 | -0.2421 | 0.0706 | 0.3127 | 905.054 | 0.151389 | -439.050466 | -439.04389 | -439.042945 | -439.080965 | 28.031 | OC1C2COC1C1NC21 | OC1C2COC1C1NC21 | true | CC1C2CCC1C1CC21 | C1OC2CC1C1NC21 | 127.143 | 29.9485 | -1.2837 | 3 | 2 |
107,888 | 2.32492 | 1.77082 | 1.20373 | 1.0789 | 83.28 | -0.2431 | 0.0957 | 0.3388 | 1,114.5945 | 0.181822 | -387.011445 | -387.002902 | -387.001957 | -387.044446 | 33.172 | COC12CC3C1C(C)C23 | COC12CC3C1C(C)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3CC2C13 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
132,914 | 3.2017 | 1.37148 | 0.96043 | 5.4396 | 65.97 | -0.2223 | -0.0415 | 0.1809 | 1,094.1306 | 0.088919 | -497.903955 | -497.89641 | -497.895466 | -497.935884 | 28.758 | NC1=CC(=O)OC=C1F | Nc1cc(=O)occ1F | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
56,979 | 2.84675 | 1.24723 | 0.97865 | 4.2959 | 79.29 | -0.2415 | 0.0435 | 0.285 | 1,232.3555 | 0.160065 | -382.043436 | -382.034837 | -382.033893 | -382.076969 | 32.333 | CC(C#N)C1CC2NC12 | CC(C#N)C1CC2NC21 | false | CCC(C)C1CC2CC21 | C1CC2NC12 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
42,978 | 2.72981 | 1.73687 | 1.30269 | 2.6559 | 76.25 | -0.2124 | -0.0119 | 0.2005 | 1,005.4145 | 0.149229 | -401.940311 | -401.932868 | -401.931923 | -401.972091 | 29.922 | O=C1C2CC2NC11CC1 | O=C1C2CC2NC12CC2 | false | CC1C2CC2CC12CC2 | O=C1C2CC2NC12CC2 | 123.155 | 32.0027 | 0.0798 | 2 | 1 |
41,277 | 2.85689 | 2.04482 | 1.86331 | 1.4886 | 78.26 | -0.2305 | 0.0789 | 0.3094 | 859.6176 | 0.16165 | -385.805732 | -385.799489 | -385.798545 | -385.835753 | 27.673 | C1CC23CC4OC12CC34 | C1CC23CC4OC12CC43 | false | C1CC23CC4CC12CC43 | C1CC23CC4OC12CC43 | 122.167 | 31.995 | 1.3278 | 1 | 0 |
84,121 | 2.3274 | 1.65792 | 1.12432 | 1.6776 | 84.06 | -0.2352 | 0.0187 | 0.2539 | 1,163.2993 | 0.183268 | -387.092523 | -387.083928 | -387.082984 | -387.125543 | 33.058 | CC1C=C(C)C2OCC12 | CC1=CC(C)C2COC12 | false | CC1CC(C)C2CCC12 | C1=CC2OCC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
28,962 | 2.89625 | 1.5266 | 1.00586 | 3.9099 | 81.27 | -0.2746 | -0.063 | 0.2116 | 1,108.6914 | 0.114651 | -379.754796 | -379.747035 | -379.746091 | -379.787585 | 28.186 | CC1=CC=NC=C1C#N | Cc1ccncc1C#N | false | CCC1CCCCC1C | c1ccncc1 | 118.139 | 33.689 | 1.2617 | 2 | 0 |
65,830 | 3.29676 | 1.108 | 1.07761 | 3.1418 | 72.81 | -0.2587 | 0.0144 | 0.2731 | 1,169.8751 | 0.137008 | -418.0737 | -418.065219 | -418.064275 | -418.106792 | 31.682 | CC1(CNC(=O)C1)C#N | CC1(C#N)CNC(=O)C1 | false | CCC1(C)CCC(C)C1 | O=C1CCCN1 | 124.143 | 31.3467 | 0.03618 | 2 | 1 |
131,728 | 4.78625 | 1.01929 | 0.84475 | 3.3086 | 78.72 | -0.2063 | -0.0482 | 0.1581 | 1,303.1442 | 0.125617 | -434.066044 | -434.0578 | -434.056856 | -434.099475 | 30.422 | OCC1=NNC(=N)C=C1 | N=c1ccc(CO)n[nH]1 | false | CCC1CCC(C)CC1 | N=c1cccn[nH]1 | 125.131 | 30.3652 | -0.61853 | 3 | 3 |
128,348 | 4.94247 | 1.09086 | 0.89915 | 3.0925 | 75.42 | -0.2228 | -0.081 | 0.1418 | 1,240.6834 | 0.112863 | -450.100606 | -450.092283 | -450.091338 | -450.133926 | 29.917 | CNC1=NOC(=N)C=N1 | CNc1ncc(=N)on1 | false | CCC1CCC(C)CC1 | N=c1cncno1 | 126.119 | 29.6994 | -0.40923 | 5 | 2 |
45,875 | 2.08449 | 1.86339 | 1.28196 | 3.9636 | 67.37 | -0.2784 | -0.0488 | 0.2296 | 984.6432 | 0.103293 | -432.923069 | -432.915551 | -432.914607 | -432.955539 | 27.393 | O=C1NC=NCC1C#N | N#CC1CN=CNC1=O | false | CCC1CCCCC1C | O=C1CCN=CN1 | 123.115 | 30.6047 | -0.71572 | 3 | 1 |
15,193 | 8.98842 | 0.66222 | 0.64535 | 1.8018 | 77.17 | -0.2318 | 0.0878 | 0.3196 | 1,774.2584 | 0.187388 | -366.216842 | -366.207307 | -366.206363 | -366.252202 | 33.102 | COCCCN1CC1 | COCCCN1CC1 | true | CCCCCC1CC1 | C1CN1 | 115.176 | 32.933 | 0.3385 | 2 | 0 |
62,974 | 2.22317 | 1.57767 | 1.26469 | 2.0618 | 85.07 | -0.2307 | 0.0494 | 0.2801 | 1,113.0031 | 0.169091 | -365.937896 | -365.928765 | -365.927821 | -365.971029 | 35.738 | CC1(C)C2NC2C1C#C | C#CC1C2NC2C1(C)C | false | CCC1C2CC2C1(C)C | C1CC2NC12 | 121.183 | 36.8157 | 0.616 | 1 | 1 |
11,038 | 3.7493 | 1.63133 | 1.36949 | 0.2086 | 81.6 | -0.2524 | 0.0873 | 0.3398 | 1,021.7998 | 0.201598 | -313.087206 | -313.0791 | -313.078156 | -313.118915 | 32.473 | CC1CCC2(C)CC12 | CC1CCC2(C)CC12 | true | CC1CCC2(C)CC12 | C1CC2CC2C1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
124,876 | 3.73816 | 1.25286 | 1.05468 | 4.7584 | 71.67 | -0.2578 | -0.0343 | 0.2235 | 1,124.7671 | 0.124122 | -434.021813 | -434.013903 | -434.012958 | -434.054743 | 29.347 | CC1(CN1)C1=CN=NO1 | CC1(c2cnno2)CN1 | false | CC1(C2CCCC2)CC1 | c1nnoc1C1CN1 | 125.131 | 29.6527 | -0.112 | 4 | 1 |
52,899 | 2.27632 | 1.09217 | 0.81297 | 2.6455 | 84.14 | -0.2429 | -0.0368 | 0.206 | 1,453.5223 | 0.144619 | -401.917734 | -401.907523 | -401.906579 | -401.954125 | 35.248 | CC#CC1(NC1C)C=O | CC#CC1(C=O)NC1C | false | CCCC1(CC)CC1C | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
54,338 | 1.94173 | 1.79476 | 1.17976 | 2.8046 | 73.49 | -0.2481 | -0.0463 | 0.2018 | 1,090.7373 | 0.134807 | -418.01132 | -418.002212 | -418.001267 | -418.045628 | 32.609 | CC(=O)C1(CCN1)C#N | CC(=O)C1(C#N)CCN1 | false | CCC1(C(C)C)CCC1 | C1CNC1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
67,708 | 2.27354 | 1.96422 | 1.70536 | 1.8867 | 73.48 | -0.2352 | 0.0891 | 0.3243 | 935.0336 | 0.161243 | -423.01997 | -423.012624 | -423.01168 | -423.051459 | 29.27 | CC12C3COC1COC23 | CC12C3COC1C2CO3 | false | CC12C3CCC1C2CC3 | C1OC2C3COC1C32 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
53,460 | 3.91649 | 0.55237 | 0.49972 | 2.2003 | 86.75 | -0.248 | 0.0223 | 0.2704 | 2,163.7477 | 0.132889 | -384.607785 | -384.597494 | -384.59655 | -384.647394 | 34.059 | CC#CCC#CC1CO1 | CC#CCC#CC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 120.151 | 35.583 | 0.802 | 1 | 0 |
18,516 | 5.47267 | 1.11011 | 1.04179 | 1.5695 | 73.8 | -0.2365 | 0.0503 | 0.2868 | 1,168.7999 | 0.1292 | -346.537481 | -346.529446 | -346.528502 | -346.571761 | 28.317 | CC#CC1CC2OC12 | CC#CC1CC2OC12 | true | CCCC1CC2CC12 | C1CC2OC12 | 108.14 | 30.218 | 0.797 | 1 | 0 |
124,413 | 3.23152 | 1.23667 | 0.96511 | 3.7024 | 74.57 | -0.2506 | 0.0071 | 0.2578 | 1,189.1076 | 0.1263 | -396.967825 | -396.959578 | -396.958634 | -397.001962 | 29.718 | CC(C#N)C1=CC=NN1 | CC(C#N)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 121.143 | 32.6157 | 1.03678 | 2 | 1 |
45,338 | 2.61171 | 1.84381 | 1.2332 | 4.9402 | 62.83 | -0.2786 | -0.0183 | 0.2603 | 959.5915 | 0.102496 | -473.857421 | -473.850566 | -473.849621 | -473.889166 | 25.698 | N=C1OC2COC(=O)C12 | N=C1OC2COC(=O)C12 | true | CC1CCC2CC(C)C12 | N=C1OC2COC(=O)C12 | 127.099 | 27.0487 | -0.46453 | 4 | 1 |
13,818 | 3.7233 | 1.11617 | 0.99829 | 1.7018 | 78.94 | -0.2558 | 0.0878 | 0.3436 | 1,308.9192 | 0.198037 | -350.201297 | -350.191409 | -350.190464 | -350.236365 | 35.691 | CCC1OC1C(C)C | CCC1OC1C(C)C | true | CCC1CC1C(C)C | C1CO1 | 114.188 | 33.79 | 1.8198 | 1 | 0 |
54,993 | 3.20419 | 1.20479 | 1.071 | 1.8332 | 69.11 | -0.2505 | 0.0253 | 0.2758 | 1,150.7775 | 0.135887 | -455.127093 | -455.11858 | -455.117636 | -455.161063 | 31.251 | NC(=O)N1CC11COC1 | NC(=O)N1CC12COC2 | false | CC(C)C1CC12CCC2 | C1NC12COC2 | 128.131 | 29.8394 | -0.8503 | 2 | 1 |
114,590 | 2.76027 | 1.21305 | 0.97507 | 3.6272 | 70.46 | -0.2783 | -0.0051 | 0.2731 | 1,200.701 | 0.123292 | -437.847541 | -437.839063 | -437.838119 | -437.881066 | 30.832 | OCC1CC2OC12C#N | N#CC12OC1CC2CO | false | CCC1CC2CC12CC | C1CC2OC12 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
133,191 | 3.06029 | 1.46598 | 0.99719 | 2.0303 | 65.4 | -0.2625 | -0.0986 | 0.1639 | 1,076.2171 | 0.087614 | -494.010928 | -494.003314 | -494.00237 | -494.043507 | 27.758 | CC1=NC(F)=NOC1=N | Cc1nc(F)noc1=N | false | CC1CCC(C)C(C)C1 | N=c1cncno1 | 129.094 | 24.8477 | -0.00341 | 4 | 1 |
28,286 | 4.9135 | 1.26164 | 1.14011 | 1.8887 | 76.29 | -0.1879 | 0.0159 | 0.2038 | 1,059.7981 | 0.125947 | -400.708914 | -400.70195 | -400.701006 | -400.740025 | 28.12 | OC1=CN2C3CC3C2=C1 | Oc1cc2n(c1)C1CC21 | false | CC1CC2C(C1)C1CC21 | c1cc2n(c1)C1CC21 | 121.139 | 32.4918 | 1.2357 | 2 | 1 |
94,027 | 4.4051 | 0.99465 | 0.865 | 3.9218 | 74.55 | -0.245 | -0.01 | 0.235 | 1,290.524 | 0.13729 | -418.008605 | -418.000203 | -417.999259 | -418.041894 | 31.416 | OC1CNC(C=C1)C#N | N#CC1C=CC(O)CN1 | false | CCC1CCC(C)CC1 | C1=CCNCC1 | 124.143 | 32.5505 | -0.60112 | 3 | 2 |
24,499 | 3.94477 | 1.68157 | 1.17899 | 3.38 | 80.86 | -0.2231 | -0.0127 | 0.2103 | 971.2222 | 0.118136 | -379.773814 | -379.767773 | -379.766829 | -379.803959 | 25.014 | N1C=NC2=C1C=CC=C2 | c1ccc2[nH]cnc2c1 | false | C1CCC2CCCC2C1 | c1ccc2[nH]cnc2c1 | 118.139 | 36.0937 | 1.5629 | 1 | 1 |
34,581 | 3.43382 | 1.14236 | 0.8886 | 1.1394 | 99.96 | -0.2057 | -0.0443 | 0.1614 | 1,306.2808 | 0.160229 | -348.745589 | -348.737126 | -348.736182 | -348.778939 | 32.723 | C#CC1=CC=CCCC1 | C#CC1=CC=CCCC1 | true | CCC1CCCCCC1 | C1=CCCCC=C1 | 118.179 | 39.907 | 2.2861 | 0 | 0 |
108,982 | 3.78191 | 1.13886 | 1.01865 | 1.0138 | 76.08 | -0.2329 | 0.0054 | 0.2383 | 1,207.6653 | 0.160775 | -423.006082 | -422.998322 | -422.997378 | -423.038356 | 30.698 | OCC1=CC2CC(C1)O2 | OCC1=CC2CC(C1)O2 | true | CCC1CC2CC(C1)C2 | C1=CC2CC(C1)O2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
31,183 | 2.74402 | 1.34086 | 0.90598 | 8.8247 | 73.07 | -0.2214 | -0.0214 | 0.2001 | 1,214.7001 | 0.112756 | -453.975466 | -453.967109 | -453.966165 | -454.0093 | 29.445 | COC1=C(C=O)N=CN1 | COc1[nH]cnc1C=O | false | CCC1CCCC1CC | c1c[nH]cn1 | 126.115 | 30.5272 | 0.2308 | 3 | 1 |
17 | 25.77385 | 22.12109 | 14.18066 | 1.7675 | 24.04 | -0.2682 | 0.1042 | 0.3724 | 129.891 | 0.057289 | -153.742562 | -153.73941 | -153.738466 | -153.766642 | 9.176 | C1CO1 | C1CO1 | true | C1CC1 | C1CO1 | 44.053 | 10.819 | 0.0166 | 1 | 0 |
2,430 | 5.45213 | 2.82377 | 2.40274 | 1.6544 | 63.69 | -0.2367 | 0.0929 | 0.3297 | 625.3227 | 0.138325 | -288.590006 | -288.584129 | -288.583185 | -288.619206 | 23.365 | CC12CC3CC1N23 | CC12CC3CC1N32 | false | CC12CC3CC1C32 | C1C2CC3C1N23 | 95.145 | 27.054 | 0.6053 | 1 | 0 |
103,779 | 3.09011 | 1.18801 | 1.05041 | 1.1521 | 79.81 | -0.2226 | 0.0775 | 0.3 | 1,253.606 | 0.180006 | -424.18141 | -424.171684 | -424.17074 | -424.21594 | 35.767 | COC1(C)CC11CCO1 | COC1(C)CC12CCO2 | false | CCC1(C)CC12CCC2 | C1CC2(CC2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
125,018 | 2.39534 | 1.87766 | 1.06085 | 5.3269 | 72.04 | -0.2277 | -0.081 | 0.1467 | 1,047.6854 | 0.098866 | -469.982271 | -469.973851 | -469.972907 | -470.015431 | 30.668 | CC1=C(N)C(=O)N=NO1 | Cc1onnc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cconn1 | 127.103 | 29.7174 | -0.67958 | 5 | 1 |
35,706 | 2.31237 | 1.38395 | 0.96093 | 1.2533 | 81.51 | -0.249 | 0.0407 | 0.2897 | 1,254.5783 | 0.158208 | -385.82001 | -385.81111 | -385.810166 | -385.854562 | 33.005 | C#CC1COC1C1CC1 | C#CC1COC1C1CC1 | true | CCC1CCC1C1CC1 | C1CC(C2CC2)O1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
49,512 | 3.9277 | 1.31453 | 1.26121 | 3.4222 | 75.75 | -0.2371 | -0.0174 | 0.2197 | 1,035.4044 | 0.149588 | -401.897371 | -401.890425 | -401.889481 | -401.92882 | 28.083 | O=CC1C2CC1C1NC21 | O=CC1C2CC1C1NC21 | true | CCC1C2CC1C1CC21 | C1C2CC1C1NC21 | 123.155 | 31.8627 | -0.2084 | 2 | 1 |
43,246 | 3.68257 | 1.73009 | 1.41995 | 4.368 | 72.69 | -0.235 | -0.0655 | 0.1695 | 889.0296 | 0.113921 | -420.573945 | -420.567742 | -420.566798 | -420.60438 | 25.326 | O=C1C=C2CC3OC1C23 | O=C1C=C2CC3OC1C23 | true | CC1CC2CC3CC1C23 | O=C1C=C2CC3OC1C23 | 122.123 | 29.858 | 0.2828 | 2 | 0 |
4,506 | 3.56527 | 1.76299 | 1.19728 | 2.8426 | 69.27 | -0.1833 | 0.0352 | 0.2186 | 992.6438 | 0.130486 | -379.979692 | -379.971214 | -379.970269 | -380.012918 | 30.166 | CC1=NC(O)=C(C)N1 | Cc1nc(O)c(C)[nH]1 | false | CC1CC(C)C(C)C1 | c1c[nH]cn1 | 112.132 | 29.7265 | 0.73214 | 2 | 2 |
94,038 | 4.87492 | 0.81295 | 0.73282 | 1.5435 | 84.7 | -0.2409 | 0.0512 | 0.2921 | 1,571.3326 | 0.181477 | -387.071112 | -387.061458 | -387.060514 | -387.106429 | 35.533 | CC1CC(CC#C)CO1 | C#CCC1COC(C)C1 | false | CCCC1CCC(C)C1 | C1CCOC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
63,878 | 2.59772 | 1.43593 | 1.23292 | 3.3585 | 73.95 | -0.2399 | -0.0314 | 0.2085 | 1,083.4375 | 0.145685 | -439.053689 | -439.044845 | -439.0439 | -439.08673 | 33.543 | CC1(O)CC2NC12C=O | CC1(O)CC2NC21C=O | false | CCC12CC1CC2(C)C | C1CC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
17,830 | 4.1668 | 1.60622 | 1.42251 | 2.5755 | 72.68 | -0.2303 | -0.0097 | 0.2206 | 947.7857 | 0.153578 | -347.795859 | -347.788103 | -347.787158 | -347.82843 | 29.074 | CC(=O)C1C2CCC12 | CC(=O)C1C2CCC21 | false | CC(C)C1C2CCC21 | C1CC2CC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
46,029 | 2.53305 | 1.4663 | 1.19119 | 2.8973 | 64.68 | -0.2416 | -0.107 | 0.1347 | 1,033.6017 | 0.086744 | -456.534339 | -456.526288 | -456.525344 | -456.56756 | 28.916 | O=C1COC(C#C)C1=O | C#CC1OCC(=O)C1=O | false | CCC1CCC(C)C1C | O=C1COCC1=O | 124.095 | 28.587 | -0.8434 | 3 | 0 |
54,422 | 2.48992 | 1.53999 | 1.22049 | 12.7976 | 73.7 | -0.1789 | -0.0126 | 0.1663 | 1,071.3665 | 0.147733 | -439.031735 | -439.023187 | -439.022243 | -439.065002 | 32.12 | CC12CC1(C[NH2+]2)C([O-])=O | CC12CC1(C(=O)[O-])C[NH2+]2 | false | CC(C)C12CCC1(C)C2 | C1[NH2+]C2CC12 | 127.143 | 27.2544 | -2.5379 | 2 | 1 |
123,600 | 4.22793 | 1.68719 | 1.4564 | 1.9424 | 69.96 | -0.2404 | -0.0003 | 0.2401 | 875.7897 | 0.117265 | -412.907145 | -412.901123 | -412.900179 | -412.937435 | 24.328 | C1C2CN1C1=NNN=C21 | C1C2CN1c1n[nH]nc12 | false | C1CC2C3CC(C3)C2C1 | C1C2CN1c1n[nH]nc12 | 122.131 | 31.3367 | -0.2781 | 3 | 1 |
64,424 | 2.36489 | 1.68387 | 1.30032 | 1.9465 | 77.2 | -0.2448 | 0.0755 | 0.3203 | 1,072.4951 | 0.18347 | -424.220626 | -424.212221 | -424.211277 | -424.252948 | 33.972 | CC1(O)COCC2CC12 | CC1(O)COCC2CC21 | false | CC1(C)CCCC2CC21 | C1CC2CC2CO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
70,471 | 3.20799 | 1.02145 | 0.91086 | 3.475 | 82.64 | -0.2537 | 0.0265 | 0.2801 | 1,364.7699 | 0.170188 | -403.122654 | -403.113539 | -403.112595 | -403.157394 | 33.605 | CC12CC1CC2OC=N | CC12CC1CC2OC=N | true | CCCC1CC2CC12C | C1CC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
106,580 | 2.69195 | 1.42302 | 1.25253 | 1.6785 | 82.17 | -0.2309 | 0.0015 | 0.2324 | 1,142.4138 | 0.181755 | -387.054272 | -387.045575 | -387.04463 | -387.087297 | 34.216 | CCC12OC(C=C1)C2C | CCC12C=CC(O1)C2C | false | CCC12CCC(C1)C2C | C1=CC2CC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
122,969 | 6.38639 | 0.50679 | 0.48454 | 3.2955 | 80.25 | -0.2575 | 0.0749 | 0.3324 | 2,307.5524 | 0.203281 | -462.553402 | -462.542021 | -462.541076 | -462.591169 | 39.842 | CCCOCC(O)CO | CCCOCC(O)CO | true | CCCCCC(C)CC | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
14,022 | 5.5605 | 1.15542 | 1.08035 | 2.0148 | 68.46 | -0.2523 | 0.0704 | 0.3227 | 1,144.6994 | 0.152434 | -384.899816 | -384.891607 | -384.890663 | -384.932894 | 29.605 | CCC1OC11COC1 | CCC1OC12COC2 | false | CCC1CC12CCC2 | C1OCC12CO2 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
71,026 | 3.69957 | 1.58858 | 1.32054 | 0.04 | 87.01 | -0.2614 | 0.1026 | 0.364 | 1,037.7102 | 0.184472 | -349.886742 | -349.879546 | -349.878602 | -349.917739 | 30.456 | CC12CC34CCC(C13)C24 | CC12CC34CCC(C13)C24 | true | CC12CC34CCC(C13)C24 | C1CC23CC4C2C1C43 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
88,116 | 2.52374 | 1.42146 | 1.08312 | 2.8455 | 83.61 | -0.2334 | -0.0105 | 0.2229 | 1,205.1499 | 0.183098 | -387.126778 | -387.11803 | -387.117086 | -387.16015 | 33.686 | CC1CC11CCCC1=O | CC1CC12CCCC2=O | false | CC1CCCC12CC2C | O=C1CCCC12CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
39,622 | 4.28134 | 0.94776 | 0.80928 | 1.6336 | 87.61 | -0.2237 | 0.0166 | 0.2403 | 1,449.5108 | 0.183354 | -387.083794 | -387.075129 | -387.074185 | -387.118241 | 32.167 | C1CC(C1)=C1CCOC1 | C1CC(=C2CCOC2)C1 | false | C1CCC(C2CCC2)C1 | C1CC(=C2CCOC2)C1 | 124.183 | 36.313 | 1.8872 | 1 | 0 |
95,757 | 2.22759 | 1.40375 | 1.10603 | 1.1166 | 88.94 | -0.2392 | 0.0793 | 0.3185 | 1,282.488 | 0.228665 | -389.524799 | -389.515003 | -389.514058 | -389.558373 | 39.007 | CC1CCCC(C)(C)O1 | CC1CCCC(C)(C)O1 | true | CC1CCCC(C)(C)C1 | C1CCOCC1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
133,210 | 3.11227 | 1.40299 | 0.97288 | 4.5302 | 64.79 | -0.2723 | -0.0858 | 0.1865 | 1,100.7447 | 0.087276 | -497.860001 | -497.852419 | -497.851474 | -497.892296 | 27.864 | CC1=NOC(=O)C=C1F | Cc1noc(=O)cc1F | false | CC1CCC(C)C(C)C1 | O=c1cccno1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
50,740 | 2.48474 | 1.45568 | 0.97169 | 3.7307 | 72.93 | -0.231 | -0.0294 | 0.2016 | 1,189.9702 | 0.147781 | -439.112806 | -439.104427 | -439.103482 | -439.146271 | 31.099 | O=CC1NCCCC1=O | O=CC1NCCCC1=O | true | CCC1CCCCC1C | O=C1CCCNC1 | 127.143 | 32.0957 | -0.4936 | 3 | 1 |
44,672 | 4.23028 | 1.27297 | 1.02686 | 4.0553 | 80.89 | -0.2324 | -0.0385 | 0.1939 | 1,125.344 | 0.138062 | -384.735272 | -384.728293 | -384.727349 | -384.766717 | 27.865 | O=C1CC2C=CCC2=C1 | O=C1C=C2CC=CC2C1 | false | CC1CC2CCCC2C1 | O=C1C=C2CC=CC2C1 | 120.151 | 34.954 | 1.4617 | 1 | 0 |
13,119 | 4.04898 | 1.2052 | 1.02543 | 2.2674 | 69.47 | -0.2379 | -0.0218 | 0.2161 | 1,167.4368 | 0.152015 | -384.934371 | -384.92561 | -384.924665 | -384.969086 | 30.409 | COCC1CCC1=O | COCC1CCC1=O | true | CCCC1CCC1C | O=C1CCC1 | 114.144 | 29.607 | 0.6119 | 2 | 0 |
20,498 | 9.6756 | 1.01055 | 0.92025 | 4.9998 | 71.38 | -0.2549 | -0.0585 | 0.1963 | 1,187.4353 | 0.082929 | -377.479547 | -377.472201 | -377.471257 | -377.512823 | 24.771 | CC#CC1=CN=NO1 | CC#Cc1cnno1 | false | CCCC1CCCC1 | c1conn1 | 108.1 | 26.85 | 0.441 | 3 | 0 |
77,790 | 2.66767 | 1.46038 | 1.10706 | 3.3543 | 65.66 | -0.2683 | -0.041 | 0.2273 | 1,049.8547 | 0.089028 | -452.735356 | -452.727596 | -452.726652 | -452.767858 | 28.389 | NC1C2C(=O)OC12C#N | N#CC12OC(=O)C1C2N | false | CCC12CC(C)C1C2C | O=C1OC2CC12 | 124.099 | 25.9014 | -1.23732 | 4 | 1 |
88,926 | 3.56367 | 0.85765 | 0.7347 | 4.567 | 70.88 | -0.2736 | -0.0808 | 0.1928 | 1,473.5169 | 0.121933 | -437.88265 | -437.873399 | -437.872455 | -437.918014 | 32.514 | OC1CC1CC(=O)C#N | N#CC(=O)CC1CC1O | false | CCC(C)CC1CC1C | C1CC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
63,175 | 2.36568 | 1.66215 | 1.31806 | 2.5885 | 70.98 | -0.2316 | 0.0595 | 0.2911 | 1,038.8552 | 0.158218 | -460.145545 | -460.136805 | -460.135861 | -460.178058 | 34.238 | CC1(O)C2COCC12O | CC1(O)C2COCC21O | false | CC1(C)C2CCCC21C | C1OCC2CC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
26,804 | 3.68006 | 1.13985 | 0.87433 | 1.8782 | 78.15 | -0.1959 | -0.0133 | 0.1826 | 1,237.0406 | 0.101138 | -432.869595 | -432.860927 | -432.859983 | -432.903478 | 31.685 | NC1=C(O)N=C(N1)C#C | C#Cc1nc(O)c(N)[nH]1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 123.115 | 32.5999 | -0.3212 | 3 | 3 |
45,180 | 2.87203 | 1.90463 | 1.65191 | 4.0855 | 66.78 | -0.2312 | -0.023 | 0.2082 | 858.6121 | 0.126805 | -437.849676 | -437.843422 | -437.842478 | -437.880219 | 25.875 | O=C1CC2NC3C2OC13 | O=C1CC2NC3C1OC23 | false | CC1CC2CC3C1CC23 | O=C1CC2NC3C1OC23 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
103,226 | 3.97605 | 1.24881 | 1.12543 | 3.5623 | 67.34 | -0.2278 | 0.0537 | 0.2814 | 1,083.266 | 0.13465 | -458.852045 | -458.844304 | -458.84336 | -458.884125 | 30.551 | OCC1(O)C2C3OC2C13 | OCC1(O)C2C3OC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3OC2C13 | 128.127 | 27.6766 | -1.2632 | 3 | 2 |
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 |
79,696 | 2.73067 | 1.7768 | 1.40052 | 2.4337 | 71.52 | -0.2316 | -0.0032 | 0.2285 | 946.1051 | 0.137288 | -421.790459 | -421.783322 | -421.782377 | -421.821669 | 29.014 | OC1C2C3CC3C1C2=O | O=C1C2C(O)C1C1CC12 | false | CC1C2C(C)C1C1CC12 | O=C1C2CC1C1CC21 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
48,424 | 2.1735 | 1.71606 | 1.25263 | 2.1484 | 63.35 | -0.2837 | -0.0772 | 0.2065 | 992.2451 | 0.088495 | -452.761993 | -452.7541 | -452.753156 | -452.795405 | 27.425 | O=CC1(CN=CO1)C#N | N#CC1(C=O)CN=CO1 | false | CCC1(CC)CCCC1 | C1=NCCO1 | 124.099 | 28.852 | -0.49382 | 4 | 0 |
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