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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
24,865 | 2.39752 | 1.78512 | 1.02325 | 1.9814 | 70.52 | -0.2648 | -0.1144 | 0.1504 | 1,052.3647 | 0.091192 | -452.802788 | -452.795557 | -452.794613 | -452.835765 | 26.164 | O=C1NC(=O)C=NC=C1 | O=c1ccncc(=O)[nH]1 | false | CC1CCCCC(C)C1 | O=c1ccncc(=O)[nH]1 | 124.099 | 31.1277 | -0.8699 | 3 | 1 |
64,716 | 3.90124 | 1.1161 | 1.05085 | 5.2192 | 75.64 | -0.2518 | 0.0297 | 0.2814 | 1,182.4453 | 0.146405 | -401.925162 | -401.916655 | -401.915711 | -401.958318 | 32.264 | CC1(CC#N)OC2CC12 | CC1(CC#N)OC2CC21 | false | CCCC1(C)CC2CC21 | C1OC2CC12 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
44,052 | 2.61537 | 1.71876 | 1.56898 | 2.6513 | 71.51 | -0.2182 | -0.0293 | 0.1889 | 933.3797 | 0.136388 | -417.917136 | -417.909634 | -417.90869 | -417.949015 | 29.572 | O=C1CC23CNC12CN3 | O=C1CC23CNC12CN3 | true | CC1CC23CCC12CC3 | O=C1CC23CNC12CN3 | 124.143 | 31.0914 | -1.3568 | 3 | 2 |
103,762 | 3.14185 | 1.06707 | 0.94018 | 1.364 | 86.6 | -0.2508 | 0.0733 | 0.324 | 1,362.3149 | 0.204517 | -388.264619 | -388.254636 | -388.253691 | -388.299371 | 37.572 | CC1(CO)CC11CCC1 | CC1(CO)CC12CCC2 | false | CCC1(C)CC12CCC2 | C1CC2(C1)CC2 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
92,965 | 2.61892 | 1.44662 | 1.02801 | 3.0024 | 83.95 | -0.2057 | 0.0025 | 0.2082 | 1,206.0908 | 0.170892 | -403.203419 | -403.194258 | -403.193314 | -403.237429 | 34.078 | CC1CC=CN1C(C)=O | CC(=O)N1C=CCC1C | false | CC(C)C1CCCC1C | C1=CNCC1 | 125.171 | 35.739 | 1.1408 | 1 | 0 |
55,334 | 2.32492 | 1.50132 | 1.03226 | 3.9854 | 75.5 | -0.24 | 0.0331 | 0.2731 | 1,163.458 | 0.135472 | -417.992033 | -417.98289 | -417.981946 | -418.026436 | 33.263 | NC(=O)N1CCC1C#C | C#CC1CCN1C(N)=O | false | CCC1CCC1C(C)C | C1CNC1 | 124.143 | 33.5274 | -0.2274 | 1 | 1 |
130,029 | 3.29151 | 1.3317 | 1.04293 | 3.5798 | 72.06 | -0.2234 | 0.0153 | 0.2387 | 1,110.1855 | 0.114067 | -412.975464 | -412.967293 | -412.966349 | -413.008624 | 30.095 | NC1=NC=NN1CC#C | C#CCn1ncnc1N | false | CCCC1CCCC1C | c1nc[nH]n1 | 122.131 | 33.2674 | -0.5065 | 4 | 1 |
19,077 | 5.659 | 1.35778 | 1.31517 | 1.1519 | 76.31 | -0.1966 | 0.0761 | 0.2727 | 1,029.5061 | 0.164866 | -327.835439 | -327.827882 | -327.826938 | -327.866603 | 30.087 | CC1C2C1C1C2N1C | CC1C2C1C1C2N1C | true | CC1C2C1C1C(C)C21 | C1C2C1C1NC21 | 109.172 | 31.483 | 0.5647 | 1 | 0 |
115,607 | 3.16275 | 1.03219 | 0.95509 | 3.1454 | 75.22 | -0.249 | 0.0658 | 0.3148 | 1,341.9891 | 0.18004 | -461.331712 | -461.321549 | -461.320605 | -461.367056 | 36.653 | COC1COC1(C)CO | COC1COC1(C)CO | true | CCC1CCC1(C)CC | C1COC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
80,526 | 2.13373 | 1.47668 | 1.21662 | 3.0464 | 80.89 | -0.2387 | -0.0308 | 0.2079 | 1,154.8177 | 0.169606 | -403.118277 | -403.109031 | -403.108087 | -403.152047 | 34.396 | CC1N2CC(C)C12C=O | CC1CN2C(C)C12C=O | false | CCC12C(C)CC1C2C | C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
91,269 | 2.69238 | 1.47395 | 1.27198 | 3.209 | 79.08 | -0.2514 | 0.031 | 0.2824 | 1,090.0422 | 0.172724 | -403.16821 | -403.16016 | -403.159216 | -403.201439 | 31.371 | CC1CC2OC(=N)CC12 | CC1CC2OC(=N)CC12 | true | CC1CC2CC(C)C2C1 | N=C1CC2CCC2O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
58,567 | 2.078 | 1.44527 | 1.18553 | 0.9543 | 80.96 | -0.2354 | 0.0695 | 0.305 | 1,217.3549 | 0.203091 | -425.417845 | -425.407217 | -425.406272 | -425.453164 | 39.556 | CC(O)C1(C)OCC1C | CC(O)C1(C)OCC1C | true | CC(C)C1(C)CCC1C | C1COC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
80,014 | 2.88136 | 1.80862 | 1.6177 | 3.1844 | 73.76 | -0.2344 | 0.0008 | 0.2352 | 901.6393 | 0.151257 | -401.91092 | -401.904482 | -401.903538 | -401.94117 | 28.199 | OC1C2C=CC1C1NC21 | OC1C2C=CC1C1NC21 | true | CC1C2CCC1C1CC21 | C1=CC2CC1C1NC21 | 123.155 | 32.8385 | -0.4965 | 2 | 2 |
30,001 | 3.24732 | 1.75274 | 1.1468 | 1.6165 | 77.37 | -0.1887 | 0.0321 | 0.2208 | 1,019.1849 | 0.126601 | -400.781259 | -400.773844 | -400.7729 | -400.813482 | 28.099 | CN1C=CC2=C1OC=C2 | Cn1ccc2ccoc21 | false | CC1CCC2CCCC12 | c1cc2ccoc2[nH]1 | 121.139 | 35.185 | 1.7713 | 2 | 0 |
47,840 | 2.58097 | 1.59228 | 1.0954 | 4.2099 | 70.25 | -0.2576 | -0.0234 | 0.2342 | 1,082.7661 | 0.13726 | -458.982089 | -458.974376 | -458.973432 | -459.01454 | 29.374 | O=C1CC=CCOCO1 | O=C1CC=CCOCO1 | true | CC1CCCCCCC1 | O=C1CC=CCOCO1 | 128.127 | 30.668 | 0.4636 | 3 | 0 |
109,346 | 2.8484 | 1.2662 | 0.95308 | 1.8463 | 80.8 | -0.2309 | 0.018 | 0.2489 | 1,258.2863 | 0.173038 | -403.13032 | -403.121946 | -403.121002 | -403.163412 | 32.396 | OCC1=CCCC2NC12 | OCC1=CCCC2NC12 | true | CCC1CCCC2CC12 | C1=CC2NC2CC1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
120,369 | 3.19402 | 0.96164 | 0.77999 | 3.9538 | 74.05 | -0.2175 | -0.0031 | 0.2144 | 1,428.2448 | 0.147647 | -439.122365 | -439.113317 | -439.112373 | -439.156937 | 32.78 | OCCC1C=CNC1=O | O=C1NC=CC1CCO | false | CCCC1CCCC1C | O=C1CC=CN1 | 127.143 | 32.4755 | -0.3715 | 2 | 2 |
105,535 | 2.15766 | 1.50532 | 1.12532 | 2.7023 | 81.98 | -0.2331 | 0.079 | 0.3121 | 1,206.2625 | 0.194228 | -404.297601 | -404.288214 | -404.28727 | -404.332703 | 35.091 | COC1(CCC1)C1CN1 | COC1(C2CN2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CN2)C1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
30,655 | 4.08209 | 0.97509 | 0.81513 | 2.4506 | 77.63 | -0.2215 | 0.0252 | 0.2467 | 1,406.888 | 0.160636 | -419.24902 | -419.240073 | -419.239129 | -419.283243 | 33.037 | CCC(O)C1=CN=CN1 | CCC(O)c1cnc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 126.159 | 33.8385 | 0.8531 | 2 | 2 |
107,063 | 3.93295 | 1.09549 | 0.97992 | 2.2118 | 78.72 | -0.2499 | 0.0832 | 0.3331 | 1,304.1134 | 0.181521 | -424.225435 | -424.216261 | -424.215316 | -424.259413 | 34.397 | CCC12COC(C)C1O2 | CCC12COC(C)C1O2 | true | CCC12CCC(C)C1C2 | C1OCC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
69,487 | 3.03305 | 1.40068 | 1.26593 | 1.8438 | 81.63 | -0.2472 | 0.0867 | 0.3338 | 1,119.4775 | 0.182325 | -387.084566 | -387.076191 | -387.075247 | -387.116773 | 33.784 | CC12CC1C1(C)OC1C2 | CC12CC3OC3(C)C1C2 | false | CC12CC3CC3(C)C1C2 | C1C2CC2C2OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
39,717 | 3.45194 | 1.68613 | 1.48081 | 1.647 | 75.42 | -0.2212 | 0.0074 | 0.2287 | 918.7621 | 0.137295 | -384.62979 | -384.623328 | -384.622384 | -384.660328 | 27.211 | C1OC11C2C3C=CC1C23 | C1=CC2C3C1C3C21CO1 | false | C1CC2C3C1C3C21CC1 | C1=CC2C3C1C3C21CO1 | 120.151 | 31.783 | 0.8172 | 1 | 0 |
20,279 | 5.38668 | 2.1535 | 2.0749 | 3.0642 | 67.61 | -0.2124 | 0.0698 | 0.2822 | 704.6935 | 0.13404 | -342.668571 | -342.663357 | -342.662412 | -342.697486 | 22.591 | C1C2C3C4NC4C2N13 | C1C2C3C4NC4C2N13 | true | C1C2C1C1C3CC1C23 | C1C2C3C4NC4C2N13 | 108.144 | 28.4837 | -0.977 | 2 | 1 |
38,603 | 3.5168 | 1.65728 | 1.40657 | 2.2154 | 77.29 | -0.2289 | 0.0803 | 0.3092 | 958.0689 | 0.162476 | -385.820496 | -385.814142 | -385.813198 | -385.850879 | 27.425 | C1C2CC3C4OC3C4C12 | C1C2CC2C2C3OC2C13 | false | C1C2CC2C2C3CC2C13 | C1C2CC2C2C3OC2C13 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
121,570 | 6.30214 | 0.4092 | 0.39583 | 1.4376 | 87.45 | -0.2456 | 0.0393 | 0.2849 | 2,778.2783 | 0.178996 | -424.17092 | -424.159431 | -424.158487 | -424.210629 | 37.848 | COCCC#CCOC | COCC#CCCOC | false | CCCCCCCCC | 128.171 | 36.145 | 0.6727 | 2 | 0 | |
89,257 | 2.42811 | 1.77859 | 1.31448 | 1.5906 | 78.04 | -0.2231 | 0.0659 | 0.289 | 1,040.6348 | 0.17079 | -403.075862 | -403.067641 | -403.066697 | -403.107946 | 33.224 | CC1CC2(O)C3NC3C12 | CC1CC2(O)C3NC3C12 | true | CC1CC2(C)C3CC3C12 | C1CC2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
40,605 | 3.67518 | 1.26882 | 1.15502 | 0.9389 | 83.12 | -0.2044 | 0.0665 | 0.2709 | 1,142.2616 | 0.170978 | -365.890194 | -365.882454 | -365.881509 | -365.922798 | 31.303 | C1CC1N1C2C3CC3C12 | C1C2C1C1C2N1C1CC1 | false | C1CC1C1C2C3CC3C12 | C1C2C1C1C2N1C1CC1 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
122,573 | 4.95775 | 0.66888 | 0.62574 | 1.8899 | 83.08 | -0.245 | 0.0264 | 0.2714 | 1,849.5341 | 0.194723 | -404.376354 | -404.3667 | -404.365756 | -404.412331 | 34.484 | CCCCC1CN=CO1 | CCCCC1CN=CO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
52,139 | 5.46347 | 0.73943 | 0.72797 | 3.3314 | 83.32 | -0.2585 | 0.024 | 0.2825 | 1,610.1492 | 0.1718 | -403.086815 | -403.078263 | -403.077319 | -403.122105 | 31.293 | N=COCC1C2CC1C2 | N=COCC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 125.171 | 34.4397 | 1.26607 | 2 | 1 |
87,132 | 2.10511 | 1.56432 | 1.33549 | 3.3145 | 74.54 | -0.2242 | 0.0723 | 0.2965 | 1,091.5587 | 0.169374 | -440.236329 | -440.22702 | -440.226076 | -440.269804 | 36.397 | CC1(CN1)C1(O)CC1O | CC1(C2(O)CC2O)CN1 | false | CC1CC1(C)C1(C)CC1 | C1CC1C1CN1 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
73,602 | 2.33319 | 1.63404 | 1.32884 | 4.4687 | 76.25 | -0.2462 | 0.0271 | 0.2733 | 1,044.8252 | 0.148364 | -401.961415 | -401.953141 | -401.952197 | -401.994156 | 31.219 | CC12OCCC1C2C#N | CC12OCCC1C2C#N | true | CCC1C2CCCC12C | C1CC2CC2O1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
66,707 | 2.80721 | 1.73479 | 1.30424 | 5.1569 | 74.26 | -0.2419 | -0.0096 | 0.2323 | 967.9947 | 0.112201 | -379.564635 | -379.557339 | -379.556395 | -379.596328 | 27.969 | CC12C3C4C1C2(C#N)N34 | CC12C3C4C1C2(C#N)N43 | false | CCC12C3C4C3C1(C)C42 | C12C3C1N1C2C31 | 118.139 | 29.356 | -0.03512 | 2 | 0 |
115,772 | 2.75075 | 0.97006 | 0.76877 | 2.6769 | 73.83 | -0.2612 | -0.0012 | 0.26 | 1,484.542 | 0.157305 | -460.166707 | -460.157154 | -460.15621 | -460.202634 | 33.111 | CCC1OCC1OC=O | CCC1OCC1OC=O | true | CCCC1CCC1CC | C1COC1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
111,107 | 2.94116 | 1.19192 | 1.08997 | 0.9786 | 85.72 | -0.2426 | 0.0929 | 0.3355 | 1,270.3984 | 0.206897 | -388.273748 | -388.264924 | -388.26398 | -388.307016 | 34.469 | COC1C2CC1C(C)C2 | COC1C2CC(C)C1C2 | false | CCC1C2CC(C)C1C2 | C1CC2CC1C2 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
49,957 | 2.77028 | 1.25448 | 0.98655 | 1.671 | 75.86 | -0.2532 | -0.0431 | 0.2102 | 1,181.6455 | 0.109635 | -416.745954 | -416.736988 | -416.736044 | -416.779967 | 32.025 | N=CN1CC1(C=O)C#C | C#CC1(C=O)CN1C=N | false | CCC1CC1(CC)CC | C1CN1 | 122.127 | 33.1177 | -0.52003 | 2 | 1 |
80,318 | 3.74898 | 1.20915 | 1.16673 | 4.1367 | 73.03 | -0.2372 | -0.0531 | 0.1841 | 1,070.9932 | 0.114689 | -412.978901 | -412.971127 | -412.970183 | -413.011175 | 29.363 | NC1C2NC(=NC12)C#N | N#CC1=NC2C(N)C2N1 | false | CCC1CC2C(C)C2C1 | C1=NC2CC2N1 | 122.131 | 31.7351 | -1.41022 | 4 | 2 |
75,394 | 2.1923 | 1.5573 | 0.99224 | 0.1697 | 95.84 | -0.2078 | -0.0204 | 0.1874 | 1,268.3414 | 0.182859 | -349.988633 | -349.979654 | -349.97871 | -350.021808 | 34.741 | CC1=CCC=CC(C)=C1 | CC1=CCC=CC(C)=C1 | true | CC1CCCCC(C)C1 | C1=CC=CCC=C1 | 120.195 | 41.271 | 2.8389 | 0 | 0 |
93,985 | 2.92862 | 1.3391 | 0.95868 | 5.8973 | 74.34 | -0.2455 | -0.0302 | 0.2152 | 1,213.8114 | 0.147815 | -439.157427 | -439.148673 | -439.147729 | -439.191218 | 31.592 | CC1CCN(C=O)C1=O | CC1CCN(C=O)C1=O | true | CCC1CCC(C)C1C | O=C1CCCN1 | 127.143 | 31.558 | 0.0112 | 2 | 0 |
43,699 | 5.38657 | 0.68531 | 0.65716 | 4.0057 | 70.12 | -0.2898 | -0.0033 | 0.2865 | 1,627.5166 | 0.124058 | -437.932215 | -437.9237 | -437.922756 | -437.966611 | 30.091 | O=C1CC(CCC#N)O1 | N#CCCC1CC(=O)O1 | false | CCCCC1CC(C)C1 | O=C1CCO1 | 125.127 | 29.344 | 0.60568 | 3 | 0 |
51,686 | 5.55842 | 0.79443 | 0.72045 | 2.2936 | 68.76 | -0.2738 | -0.0069 | 0.2669 | 1,478.9508 | 0.124293 | -475.060611 | -475.052297 | -475.051353 | -475.095021 | 29.31 | N=C1CC(CO1)OC=O | N=C1CC(OC=O)CO1 | false | CCCC1CCC(C)C1 | N=C1CCCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
60,542 | 2.81971 | 1.21059 | 1.04922 | 1.233 | 77.71 | -0.2576 | 0.0753 | 0.3329 | 1,239.3443 | 0.18086 | -424.182062 | -424.172623 | -424.171679 | -424.216722 | 36.057 | CC(C1CO1)C1(O)CC1 | CC(C1CO1)C1(O)CC1 | true | CC(C1CC1)C1(C)CC1 | C1CC1CC1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
99,232 | 3.87717 | 0.8636 | 0.85566 | 1.861 | 66.41 | -0.2479 | 0.03 | 0.2779 | 1,422.888 | 0.134964 | -492.354013 | -492.343862 | -492.342918 | -492.391242 | 34.607 | CNC(=O)COC(N)=O | CNC(=O)COC(N)=O | true | CCC(C)CCC(C)C | 132.119 | 29.6021 | -1.1723 | 3 | 2 | |
102,598 | 2.85511 | 0.95033 | 0.76166 | 3.5748 | 74.42 | -0.2478 | 0.0548 | 0.3026 | 1,489.9634 | 0.181972 | -461.324726 | -461.314886 | -461.313942 | -461.360172 | 35.399 | OCC(CO)C1COC1 | OCC(CO)C1COC1 | true | CCC(CC)C1CCC1 | C1COC1 | 132.159 | 31.9706 | -0.7664 | 3 | 2 |
105,940 | 4.24041 | 1.27857 | 1.2195 | 2.0119 | 77.37 | -0.2412 | 0.0809 | 0.3221 | 1,092.1008 | 0.159925 | -385.810789 | -385.803505 | -385.80256 | -385.842631 | 29.315 | CCC12C3C1C1OC3C21 | CCC12C3C4OC3C1C42 | false | CCC12C3C4CC3C1C42 | O1C2C3C1C1C2C31 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
30,628 | 4.77636 | 1.05359 | 0.8679 | 0.9579 | 65.37 | -0.2629 | -0.0358 | 0.2271 | 1,253.1973 | 0.101424 | -473.880292 | -473.872375 | -473.871431 | -473.913708 | 27.353 | COC(=O)C1=COC=N1 | COC(=O)c1cocn1 | false | CCC(C)C1CCCC1 | c1cocn1 | 127.099 | 27.8425 | 0.4612 | 4 | 0 |
93,646 | 1.9304 | 1.65752 | 1.37287 | 2.8555 | 75.64 | -0.2436 | 0.0466 | 0.2902 | 1,072.2614 | 0.158248 | -422.999043 | -422.989608 | -422.988664 | -423.033373 | 35.214 | OC1CCC(C#C)C1O | C#CC1CCC(O)C1O | false | CCC1CCC(C)C1C | C1CCCC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
7,714 | 3.37846 | 1.95563 | 1.2884 | 0.6148 | 64.38 | -0.2378 | -0.0169 | 0.2209 | 898.0369 | 0.122228 | -396.023192 | -396.016292 | -396.015348 | -396.054556 | 26.062 | N=C1CNCC(=O)N1 | N=C1CNCC(=O)N1 | true | CC1CCCC(C)C1 | N=C1CNCC(=O)N1 | 113.12 | 28.7391 | -1.31693 | 3 | 3 |
72,934 | 2.64133 | 1.70121 | 1.43656 | 1.7469 | 80.91 | -0.2394 | 0.0649 | 0.3043 | 1,026.1102 | 0.183619 | -387.03903 | -387.031207 | -387.030263 | -387.071249 | 31.485 | CC12COC1C1CCC21 | CC12COC1C1CCC12 | false | CC12CCC1C1CCC12 | C1CC2C1C1COC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
111,803 | 2.75323 | 1.31088 | 1.25321 | 1.6872 | 83.85 | -0.2334 | 0.0769 | 0.3103 | 1,177.7114 | 0.20886 | -388.309526 | -388.30132 | -388.300375 | -388.342239 | 32.889 | CCC1C2CCC1OC2 | CCC1C2CCC1OC2 | true | CCC1C2CCC1CC2 | C1CC2CC1CO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
60,324 | 4.24004 | 0.84066 | 0.81394 | 4.8817 | 67.93 | -0.2868 | -0.0715 | 0.2153 | 1,429.0946 | 0.121944 | -475.05279 | -475.043193 | -475.042249 | -475.08798 | 33.414 | CC(O)COC(=O)C#N | CC(O)COC(=O)C#N | true | CCC(C)CCC(C)C | 129.115 | 28.2528 | -0.56602 | 4 | 1 | |
39,323 | 2.49842 | 1.96377 | 1.39655 | 3.1371 | 73.29 | -0.2187 | 0.0581 | 0.2767 | 966.5579 | 0.163627 | -419.150212 | -419.143174 | -419.142229 | -419.181767 | 28.549 | C1OC2C3NC3CNC12 | C1NC2COC2C2NC12 | false | C1CC2CC2C2CCC12 | C1NC2COC2C2NC12 | 126.159 | 32.2424 | -1.3026 | 3 | 2 |
53,234 | 3.67636 | 0.80781 | 0.74222 | 1.6005 | 87.84 | -0.2391 | 0.0548 | 0.2939 | 1,612.9058 | 0.180519 | -387.060471 | -387.049983 | -387.049039 | -387.098112 | 37.51 | CC#CC1CC(O)C1C | CC#CC1CC(O)C1C | true | CCCC1CC(C)C1C | C1CCC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
98,671 | 4.0015 | 0.95058 | 0.87749 | 2.2969 | 72.93 | -0.2497 | -0.0015 | 0.2482 | 1,395.3601 | 0.157628 | -460.179436 | -460.169813 | -460.168868 | -460.215663 | 33.584 | COC(=O)C1CC(C)O1 | COC(=O)C1CC(C)O1 | true | CCC(C)C1CC(C)C1 | C1COC1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
98,216 | 2.67462 | 1.14938 | 0.85023 | 3.9768 | 82.43 | -0.2503 | -0.0093 | 0.241 | 1,417.4364 | 0.180852 | -420.444942 | -420.434446 | -420.433502 | -420.480954 | 37.726 | CCC(=N)N(C)C(C)=O | CCC(=N)N(C)C(C)=O | true | CCC(C)C(C)C(C)C | 128.175 | 36.4617 | 0.85197 | 2 | 1 | |
62,537 | 2.70084 | 1.31805 | 1.09779 | 3.307 | 70.26 | -0.2551 | -0.049 | 0.2061 | 1,121.1412 | 0.121507 | -437.903458 | -437.894244 | -437.8933 | -437.937632 | 33.187 | CC1(O)C(CC1=O)C#N | CC1(O)C(=O)CC1C#N | false | CCC1CC(C)C1(C)C | O=C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
103,729 | 2.10521 | 1.42551 | 0.99807 | 2.7088 | 80.05 | -0.2495 | -0.0283 | 0.2212 | 1,257.9744 | 0.179351 | -424.226461 | -424.215967 | -424.215023 | -424.261499 | 38.352 | CC1(CO)CC1(C)C=O | CC1(C=O)CC1(C)CO | false | CCC1(C)CC1(C)CC | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
108,988 | 2.69174 | 1.43847 | 1.16456 | 1.8013 | 83.56 | -0.2218 | 0.0096 | 0.2314 | 1,165.2198 | 0.181815 | -387.058185 | -387.049366 | -387.048422 | -387.091585 | 34.24 | CCC1=CC2CC1(C)O2 | CCC1=CC2CC1(C)O2 | true | CCC1CC2CC1(C)C2 | C1=CC2CC1O2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
42,065 | 2.78969 | 1.48624 | 1.05423 | 1.3397 | 83.71 | -0.2313 | -0.0013 | 0.23 | 1,149.2419 | 0.160211 | -385.836214 | -385.827853 | -385.826908 | -385.868879 | 32.127 | C1CC#CCOCC=C1 | C1#CCOCC=CCC1 | false | C1CCCCCCCC1 | C1#CCOCC=CCC1 | 122.167 | 36.969 | 1.3564 | 1 | 0 |
123,340 | 6.73189 | 0.70312 | 0.66853 | 2.1873 | 80.65 | -0.2381 | 0.0198 | 0.2579 | 1,622.6101 | 0.136971 | -380.859594 | -380.851013 | -380.850069 | -380.89409 | 31.261 | C#CCCC1=CNN=C1 | C#CCCc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 120.155 | 35.7417 | 0.9755 | 1 | 1 |
7,242 | 4.90669 | 1.31937 | 1.03978 | 1.5932 | 59.16 | -0.2442 | -0.0548 | 0.1894 | 1,044.6651 | 0.096141 | -431.982254 | -431.97427 | -431.973326 | -432.015104 | 27.864 | NC(=O)C(=O)NC=N | N=CNC(=O)C(N)=O | false | CCCC(C)C(C)C | 115.092 | 26.1208 | -1.80503 | 3 | 3 | |
100,531 | 2.56139 | 0.87755 | 0.8742 | 2.9314 | 82.63 | -0.257 | -0.0242 | 0.2328 | 1,552.3697 | 0.202452 | -425.458269 | -425.446921 | -425.445977 | -425.495812 | 40.475 | CCC(C)C(=O)C(C)O | CCC(C)C(=O)C(C)O | true | CCC(C)C(C)C(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
129,679 | 3.20083 | 1.27013 | 0.91376 | 5.1464 | 67.57 | -0.2312 | -0.018 | 0.2132 | 1,175.8095 | 0.101856 | -470.015654 | -470.007505 | -470.00656 | -470.04929 | 28.8 | NC1=C(NC=O)C=NO1 | Nc1oncc1NC=O | false | CCCC1CCCC1C | c1cnoc1 | 127.103 | 30.6021 | -0.1749 | 4 | 2 |
90,428 | 2.37557 | 1.47818 | 1.21901 | 1.2915 | 84.72 | -0.2467 | 0.067 | 0.3138 | 1,165.2543 | 0.205817 | -388.263158 | -388.253875 | -388.252931 | -388.296632 | 36.456 | CC1C(C)C2C(O)CC12 | CC1C(C)C2C(O)CC12 | true | CC1CC2C(C)C(C)C12 | C1CC2CCC12 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
12,019 | 4.37089 | 1.37717 | 1.23563 | 2.8519 | 75.51 | -0.2308 | 0.0702 | 0.301 | 1,064.4645 | 0.177488 | -345.140788 | -345.132269 | -345.131325 | -345.173367 | 32.27 | CC1(C)NC1C1CN1 | CC1(C)NC1C1CN1 | true | CC1(C)CC1C1CC1 | C1NC1C1CN1 | 112.176 | 32.7934 | -0.2914 | 2 | 2 |
82,662 | 2.51789 | 2.04695 | 1.44532 | 2.8919 | 75.09 | -0.2373 | -0.0168 | 0.2205 | 940.6856 | 0.149321 | -401.903255 | -401.896222 | -401.895278 | -401.934423 | 28.591 | CC1C2C3CN1C3C2=O | CC1C2C(=O)C3C2CN13 | false | CC1C2CC3C1C(C)C23 | O=C1C2CN3CC2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
95,924 | 2.22082 | 1.56806 | 1.30698 | 1.1542 | 76.67 | -0.2514 | 0.0348 | 0.2862 | 1,090.5476 | 0.156982 | -422.995774 | -422.986425 | -422.985481 | -423.030083 | 34.949 | CC1OCOC1(C)C#C | C#CC1(C)OCOC1C | false | CCC1(C)CCCC1C | C1COCO1 | 126.155 | 33.737 | 0.7711 | 2 | 0 |
61,967 | 5.35103 | 0.56536 | 0.53154 | 2.537 | 79.4 | -0.2469 | -0.025 | 0.2219 | 1,993.3934 | 0.154982 | -422.999834 | -422.989228 | -422.988283 | -423.036788 | 37.102 | OC(CCC#C)CC=O | C#CCCC(O)CC=O | false | CCCCC(C)CCC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
21,392 | 5.75921 | 2.39051 | 1.68932 | 1.6957 | 56.18 | -0.2479 | -0.015 | 0.2329 | 673.2954 | 0.077172 | -389.769144 | -389.764024 | -389.76308 | -389.79825 | 19.502 | N1N=CN2N=CN=C12 | c1nc2[nH]ncn2n1 | false | C1CC2CCCC2C1 | c1nc2[nH]ncn2n1 | 109.092 | 25.1327 | -0.5476 | 4 | 1 |
55,364 | 3.11485 | 1.3835 | 1.09186 | 2.6821 | 74.4 | -0.2389 | 0.0314 | 0.2703 | 1,126.1774 | 0.161451 | -419.229138 | -419.220917 | -419.219973 | -419.262368 | 31.76 | NC(=O)C1CCC2CN12 | NC(=O)C1CCC2CN21 | false | CC(C)C1CCC2CC21 | C1CC2CN2C1 | 126.159 | 32.7104 | -0.6817 | 2 | 1 |
120,908 | 3.183 | 0.91812 | 0.83103 | 1.4964 | 85.89 | -0.2442 | 0.0764 | 0.3205 | 1,520.1876 | 0.205593 | -388.261838 | -388.252247 | -388.251303 | -388.296427 | 36.472 | CCCC1CC2C(O)C12 | CCCC1CC2C(O)C12 | true | CCCC1CC2C(C)C12 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
31,408 | 3.85677 | 1.11437 | 0.87077 | 5.154 | 84.79 | -0.186 | -0.0245 | 0.1614 | 1,298.0755 | 0.13714 | -418.038715 | -418.030251 | -418.029307 | -418.072063 | 31.553 | CNC1=CC(=N)OC=C1 | CNc1ccoc(=N)c1 | false | CCC1CCCC(C)C1 | N=c1cccco1 | 124.143 | 34.1094 | 0.80077 | 3 | 2 |
47,598 | 2.37086 | 1.80219 | 1.18664 | 3.5175 | 71.62 | -0.2175 | -0.0357 | 0.1818 | 1,045.4433 | 0.150222 | -439.06938 | -439.061776 | -439.060832 | -439.102149 | 28.927 | O=C1CNCC2COC12 | O=C1CNCC2COC12 | true | CC1CCCC2CCC12 | O=C1CNCC2COC12 | 127.143 | 31.1067 | -0.8263 | 3 | 1 |
89,994 | 3.42181 | 1.24036 | 1.08848 | 3.5698 | 70.74 | -0.2446 | 0.0457 | 0.2903 | 1,151.8769 | 0.159194 | -460.12947 | -460.121124 | -460.120179 | -460.162763 | 32.291 | OC1CC2(CCO2)C1O | OC1CC2(CCO2)C1O | true | CC1CC2(CCC2)C1C | C1CC2(C1)CCO2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
124,433 | 3.46375 | 1.24111 | 1.01052 | 3.9745 | 66.69 | -0.2972 | -0.0342 | 0.263 | 1,122.5222 | 0.101592 | -429.034511 | -429.026592 | -429.025647 | -429.0682 | 27.537 | CC(C#N)N1C=NN=N1 | CC(C#N)n1cnnn1 | false | CCC(C)C1CCCC1 | c1nnn[nH]1 | 123.119 | 28.141 | -0.24232 | 5 | 0 |
30,927 | 2.11432 | 1.84634 | 1.02043 | 2.4444 | 72.12 | -0.1807 | 0.0389 | 0.2196 | 1,142.178 | 0.135624 | -455.164235 | -455.154844 | -455.1539 | -455.199031 | 32.801 | COC1=C(O)N=CN1C | COc1c(O)ncn1C | false | CCC1C(C)CCC1C | c1c[nH]cn1 | 128.131 | 31.4248 | 0.1343 | 4 | 1 |
117,833 | 2.28105 | 1.05617 | 0.90224 | 0.2535 | 85.96 | -0.2471 | 0.0777 | 0.3248 | 1,492.2403 | 0.225038 | -426.612482 | -426.600559 | -426.599615 | -426.649674 | 42.449 | CCC(C)(COC)OC | CCC(C)(COC)OC | true | CCCC(C)(CC)CC | 132.203 | 37.581 | 1.4479 | 2 | 0 | |
119,085 | 2.30071 | 1.08577 | 0.86729 | 1.1614 | 82.05 | -0.2475 | 0.0737 | 0.3213 | 1,473.7927 | 0.203777 | -425.396868 | -425.386409 | -425.385465 | -425.43308 | 37.497 | CCCC1(COC1)OC | CCCC1(OC)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
12,825 | 3.19636 | 1.92208 | 1.51965 | 1.2656 | 73.95 | -0.2447 | 0.0848 | 0.3295 | 917.6069 | 0.179138 | -349.00986 | -349.002421 | -349.001476 | -349.040992 | 30.275 | OC12CC1CCCC2 | OC12CCCCC1C2 | false | CC12CCCCC1C2 | C1CCC2CC2C1 | 112.172 | 31.5248 | 1.3114 | 1 | 1 |
106,446 | 2.70169 | 1.29773 | 1.03629 | 2.9438 | 79.04 | -0.2294 | 0.0242 | 0.2536 | 1,184.3436 | 0.146667 | -401.82179 | -401.813153 | -401.812209 | -401.855247 | 32.768 | OCC12CN(C1)C2C#C | C#CC1N2CC1(CO)C2 | false | CCC1C2CC1(CC)C2 | C1C2CN1C2 | 123.155 | 33.7128 | -0.7039 | 2 | 1 |
71,347 | 3.43852 | 1.52567 | 1.23605 | 1.3569 | 72.24 | -0.2319 | 0.0852 | 0.3171 | 1,017.0812 | 0.134288 | -421.709238 | -421.70186 | -421.700916 | -421.74081 | 29.42 | CC12OC3C1C1(CO1)C23 | CC12OC3C1C1(CO1)C32 | false | CC12CC3C1C1(CC1)C32 | C1OC12C1C3OC1C32 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
28,121 | 5.4714 | 1.35543 | 1.09371 | 0.9138 | 66.89 | -0.2278 | -0.0278 | 0.2001 | 1,024.5083 | 0.091213 | -452.776193 | -452.769502 | -452.768558 | -452.807611 | 24.61 | CC1=NC2=C(O1)N=CO2 | Cc1nc2ocnc2o1 | false | CC1CC2CCCC2C1 | c1nc2ocnc2o1 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
16,793 | 3.70586 | 2.1683 | 1.48728 | 2.753 | 55.49 | -0.2666 | -0.0394 | 0.2273 | 776.1418 | 0.08609 | -414.699747 | -414.693729 | -414.692785 | -414.729985 | 22.838 | O=C1NC(=O)C2NC12 | O=C1NC(=O)C2NC12 | true | CC1CC(C)C2CC12 | O=C1NC(=O)C2NC12 | 112.088 | 23.8614 | -2.0168 | 3 | 2 |
50,121 | 5.86827 | 0.89557 | 0.84376 | 1.0645 | 73.03 | -0.2504 | -0.0435 | 0.207 | 1,296.546 | 0.112402 | -416.778584 | -416.770568 | -416.769624 | -416.811819 | 29.023 | O=CC1CC2(NC12)C#N | N#CC12CC(C=O)C1N2 | false | CCC1CC2(CC)CC12 | C1CC2NC12 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
11,772 | 4.68728 | 1.69811 | 1.55631 | 3.0254 | 65.34 | -0.2629 | 0.018 | 0.2809 | 826.2663 | 0.121199 | -362.653781 | -362.647538 | -362.646593 | -362.684053 | 24.597 | N#CC12CC(C1)OC2 | N#CC12COC(C1)C2 | false | CCC12CCC(C1)C2 | C1OC2CC1C2 | 109.128 | 27.02 | 0.68898 | 2 | 0 |
53,391 | 2.98485 | 0.99314 | 0.82592 | 1.8755 | 84.85 | -0.2281 | 0.0442 | 0.2724 | 1,454.0474 | 0.157251 | -385.830483 | -385.820948 | -385.820004 | -385.867084 | 33.898 | CC#CC1COC11CC1 | CC#CC1COC12CC2 | false | CCCC1CCC12CC2 | C1CC2(CC2)O1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
89,477 | 2.57097 | 1.60768 | 1.28632 | 2.1929 | 77.04 | -0.2401 | 0.0735 | 0.3136 | 1,071.6353 | 0.184035 | -424.241756 | -424.233593 | -424.232649 | -424.273865 | 33.034 | CC12COC(C1)C(O)C2 | CC12COC(C1)C(O)C2 | true | CC1CC2(C)CCC1C2 | C1CC2CC1CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
48,395 | 2.29607 | 1.70505 | 1.22033 | 2.4597 | 66.38 | -0.2728 | -0.0541 | 0.2188 | 1,002.0167 | 0.099106 | -436.655335 | -436.647413 | -436.646469 | -436.688304 | 28.493 | O=CC1(CC2OC12)C#N | N#CC1(C=O)CC2OC21 | false | CCC1(CC)CC2CC21 | C1CC2OC12 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
79,689 | 2.63167 | 1.74538 | 1.36047 | 2.7832 | 78.46 | -0.2301 | 0.0077 | 0.2378 | 1,004.8053 | 0.160867 | -385.860514 | -385.852995 | -385.852051 | -385.892272 | 30.286 | CC1C2C3CC3C1C2=O | CC1C2C(=O)C1C1CC12 | false | CC1C2C(C)C1C1CC12 | O=C1C2CC1C1CC21 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
15,743 | 3.75637 | 1.41957 | 1.11267 | 2.8092 | 61.56 | -0.2682 | -0.0357 | 0.2324 | 1,022.8496 | 0.106906 | -415.855275 | -415.847463 | -415.846519 | -415.888802 | 26.69 | N=C(OC=O)C1CN1 | N=C(OC=O)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 114.104 | 26.6664 | -0.89153 | 4 | 2 |
127,796 | 3.164 | 1.25716 | 1.01298 | 4.5205 | 75.97 | -0.2529 | -0.0003 | 0.2526 | 1,163.3362 | 0.124152 | -396.895692 | -396.887122 | -396.886177 | -396.929479 | 30.742 | CN1N=NC=C1CC#C | C#CCc1cnnn1C | false | CCCC1CCCC1C | c1c[nH]nn1 | 121.143 | 33.54 | -0.0092 | 3 | 0 |
39,003 | 2.98159 | 2.20415 | 1.57495 | 2.5511 | 77.58 | -0.2073 | -0.0037 | 0.2036 | 857.143 | 0.13984 | -380.817 | -380.810818 | -380.809874 | -380.847098 | 26.258 | C1C=C2CN=C3NC1C23 | C1=C2CN=C3NC(C1)C23 | false | C1CC2CC3CCC1C23 | C1=C2CN=C3NC(C1)C23 | 120.155 | 35.4157 | 0.3166 | 2 | 1 |
83,872 | 1.9689 | 1.7753 | 1.25418 | 1.314 | 85.13 | -0.2366 | 0.0761 | 0.3127 | 1,147.3968 | 0.207159 | -388.286977 | -388.278065 | -388.277121 | -388.320081 | 35.045 | CC1C2OCCC(C)C12 | CC1CCOC2C(C)C12 | false | CC1CCCC2C(C)C12 | C1COC2CC2C1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
21,987 | 5.65943 | 1.70111 | 1.30796 | 2.0828 | 48.13 | -0.3254 | -0.1226 | 0.2028 | 800.8618 | 0.048319 | -466.511716 | -466.505862 | -466.504918 | -466.542569 | 19.982 | O=N(=O)C1=NON=C1 | O=[N+]([O-])c1cnon1 | false | CC(C)C1CCCC1 | c1cnon1 | 115.048 | 20.9524 | -0.0222 | 5 | 0 |
95,641 | 2.05537 | 1.81739 | 1.03657 | 3.6472 | 76.26 | -0.2343 | 0.0278 | 0.2621 | 1,172.1454 | 0.171704 | -440.321259 | -440.31227 | -440.311326 | -440.354948 | 33.476 | CC1COCC(=O)N1C | CC1COCC(=O)N1C | true | CC1CCCC(C)C1C | O=C1COCCN1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
60,446 | 3.91158 | 0.52503 | 0.51078 | 1.3906 | 93.97 | -0.2614 | 0.0736 | 0.335 | 2,347.6166 | 0.249235 | -390.709722 | -390.697574 | -390.69663 | -390.747946 | 44.053 | CC(C)CCCC(C)O | CC(C)CCCC(C)O | true | CC(C)CCCC(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
8,781 | 4.2585 | 1.27942 | 1.00229 | 3.467 | 75.05 | -0.242 | -0.017 | 0.225 | 1,161.7384 | 0.151843 | -381.151768 | -381.142116 | -381.141171 | -381.186936 | 32.963 | CN=C(C)N(C)C=O | CN=C(C)N(C)C=O | true | CCC(C)C(C)CC | 114.148 | 32.86 | 0.1228 | 2 | 0 | |
105,670 | 1.80808 | 1.45147 | 1.20782 | 1.6976 | 78.66 | -0.2449 | -0.025 | 0.2199 | 1,209.0577 | 0.1804 | -424.226736 | -424.216755 | -424.215811 | -424.261874 | 36.519 | CCC1(CCC1O)C=O | CCC1(C=O)CCC1O | false | CCC1(CC)CCC1C | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
9,852 | 3.16003 | 1.39076 | 1.31542 | 2.1476 | 75.04 | -0.2408 | 0.0718 | 0.3126 | 1,089.9849 | 0.1868 | -366.230773 | -366.221145 | -366.2202 | -366.265007 | 35.027 | COC(C)C1(C)CN1 | COC(C)C1(C)CN1 | true | CCC(C)C1(C)CC1 | C1CN1 | 115.176 | 32.8787 | 0.3832 | 2 | 1 |
56,704 | 2.73001 | 1.34455 | 1.02329 | 1.5233 | 73.16 | -0.2884 | -0.0086 | 0.2798 | 1,143.01 | 0.123925 | -396.92735 | -396.918392 | -396.917448 | -396.961278 | 32.154 | CC(C#N)C1(CN1)C#N | CC(C#N)C1(C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 121.143 | 31.1237 | 0.01166 | 3 | 1 |
4,726 | 6.8348 | 1.27648 | 1.07711 | 1.9515 | 77.61 | -0.1803 | 0.0037 | 0.184 | 1,036.3712 | 0.107953 | -341.585805 | -341.578158 | -341.577214 | -341.617291 | 29.086 | NC1=CNC(=C1)C#C | C#Cc1cc(N)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 106.128 | 33.1401 | 0.5782 | 1 | 2 |
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