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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
41,436 | 2.69336 | 2.09046 | 1.62932 | 0.2548 | 86.33 | -0.2205 | 0.0851 | 0.3056 | 930.3331 | 0.185639 | -349.859213 | -349.852594 | -349.85165 | -349.889578 | 29.27 | C1CC23CCC4C2CC134 | C1CC23CCC24CC3C14 | false | C1CC23CCC24CC3C14 | C1CC23CCC24CC3C14 | 120.195 | 34.931 | 2.1965 | 0 | 0 |
76,549 | 2.41626 | 1.21489 | 1.13883 | 1.2794 | 78.92 | -0.2415 | 0.0634 | 0.305 | 1,227.593 | 0.180946 | -424.195179 | -424.185424 | -424.18448 | -424.229559 | 36.611 | CC1C(O)C11CCC1O | CC1C(O)C12CCC2O | false | CC1CCC12C(C)C2C | C1CC2(C1)CC2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
15,557 | 2.91163 | 1.88897 | 1.29188 | 2.9236 | 73.24 | -0.2365 | -0.0277 | 0.2088 | 967.3825 | 0.153687 | -347.8277 | -347.819762 | -347.818817 | -347.860409 | 29.334 | CC1CC=CC1C=O | CC1CC=CC1C=O | true | CCC1CCCC1C | C1=CCCC1 | 110.156 | 32.475 | 1.3975 | 1 | 0 |
3,074 | 9.5789 | 1.015 | 0.97607 | 1.0314 | 68.72 | -0.2497 | 0.0927 | 0.3424 | 1,230.2077 | 0.170876 | -310.895183 | -310.886862 | -310.885917 | -310.928318 | 29.269 | COCCC1CC1 | COCCC1CC1 | true | CCCCC1CC1 | C1CC1 | 100.161 | 29.217 | 1.4329 | 1 | 0 |
65,459 | 3.40886 | 0.98681 | 0.92627 | 4.8019 | 69.89 | -0.2596 | 0.0057 | 0.2652 | 1,271.0209 | 0.108498 | -457.719045 | -457.709842 | -457.708898 | -457.753243 | 33.083 | OC1(CC1OC=O)C#C | C#CC1(O)CC1OC=O | false | CCCC1CC1(C)CC | C1CC1 | 126.111 | 29.3368 | -0.704 | 3 | 1 |
41,502 | 3.1884 | 1.61422 | 1.13281 | 1.469 | 84.03 | -0.2152 | -0.0419 | 0.1733 | 1,049.5574 | 0.137987 | -384.681521 | -384.674539 | -384.673595 | -384.712771 | 27.931 | C1OC2C=CC=CC=C12 | C1=CC=C2COC2C=C1 | false | C1CCC2CCC2CC1 | C1=CC=C2COC2C=C1 | 120.151 | 36.103 | 1.4376 | 1 | 0 |
94,241 | 3.08395 | 1.02122 | 0.96441 | 2.691 | 77.7 | -0.256 | 0.0169 | 0.2729 | 1,332.6457 | 0.168521 | -440.267735 | -440.257974 | -440.25703 | -440.302588 | 35.409 | CC1OCC1(C)OC=N | CC1OCC1(C)OC=N | true | CCCC1(C)CCC1C | C1COC1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
52,050 | 2.81955 | 0.87047 | 0.73013 | 2.6659 | 83.49 | -0.2471 | -0.0205 | 0.2266 | 1,552.9585 | 0.156079 | -385.855231 | -385.845435 | -385.84449 | -385.890903 | 35.431 | O=CCCC1(CC1)C#C | C#CC1(CCC=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
31,230 | 1.86793 | 1.65931 | 0.95804 | 1.517 | 74.4 | -0.2314 | 0.0025 | 0.2339 | 1,239.3308 | 0.148027 | -439.120701 | -439.11172 | -439.110775 | -439.155242 | 32.166 | CCC1=C(CO)N=CO1 | CCc1ocnc1CO | false | CCC1CCCC1CC | c1cocn1 | 127.143 | 31.8038 | 0.7293 | 3 | 1 |
5,939 | 4.27185 | 1.14145 | 1.1337 | 4.8653 | 71.43 | -0.2818 | 0.0312 | 0.313 | 1,122.5153 | 0.16317 | -365.083186 | -365.073499 | -365.072555 | -365.117166 | 34.891 | CC(C)(CO)CC#N | CC(C)(CO)CC#N | true | CCCC(C)(C)CC | 113.16 | 31.0968 | 0.91858 | 2 | 1 | |
65,632 | 3.3621 | 1.30321 | 1.19516 | 2.6899 | 74.38 | -0.2406 | 0.0182 | 0.2589 | 1,080.0453 | 0.134103 | -421.743281 | -421.734825 | -421.733881 | -421.776449 | 32.018 | OC1(CC2COC12)C#C | C#CC1(O)CC2COC21 | false | CCC1(C)CC2CCC21 | C1CC2OCC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
132,420 | 3.15277 | 1.37536 | 0.96333 | 4.3153 | 75.63 | -0.2109 | -0.0434 | 0.1675 | 1,146.9771 | 0.111906 | -461.948447 | -461.940623 | -461.939679 | -461.980867 | 29.467 | CC1=CC=C(F)C(=N)O1 | Cc1ccc(F)c(=N)o1 | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 127.118 | 29.2577 | 1.20659 | 2 | 1 |
12,645 | 2.71538 | 2.0286 | 1.367 | 1.6077 | 76.73 | -0.2337 | 0.0254 | 0.2591 | 978.4562 | 0.176774 | -349.026743 | -349.018206 | -349.017262 | -349.059208 | 32.704 | CC1C(O)CC=C1C | CC1=CCC(O)C1C | false | CC1CCC(C)C1C | C1=CCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
113,855 | 3.57792 | 0.97859 | 0.88668 | 2.1251 | 83.24 | -0.2174 | 0.0763 | 0.2937 | 1,424.842 | 0.193924 | -404.296432 | -404.28698 | -404.286036 | -404.331614 | 34.466 | CCN1CC1C1CCO1 | CCN1CC1C1CCO1 | true | CCC1CC1C1CCC1 | C1CC(C2CN2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
40,458 | 3.87538 | 1.35203 | 1.26032 | 0.9628 | 82.5 | -0.2219 | 0.0879 | 0.3098 | 1,072.4009 | 0.172314 | -365.924918 | -365.917606 | -365.916662 | -365.956742 | 30.072 | C1CN1C12CC3C(C1)C23 | C1CN1C12CC3C(C1)C32 | false | C1CC1C12CC3C(C1)C32 | C1CN1C12CC3C(C1)C32 | 121.183 | 34.008 | 0.7104 | 1 | 0 |
66,438 | 2.51357 | 1.74183 | 1.40566 | 2.4092 | 75.87 | -0.2014 | 0.0645 | 0.2658 | 1,011.8435 | 0.145189 | -401.835101 | -401.826593 | -401.825649 | -401.867573 | 32.876 | CC12C3C4C(C)(N13)C24O | CC12C3C4C(C)(N31)C42O | false | CC12C3C1C1(C)C3C21C | C12C3C1N1C2C31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
65,988 | 2.76922 | 1.27099 | 1.16102 | 3.3381 | 71.22 | -0.256 | 0.0057 | 0.2616 | 1,134.2032 | 0.147774 | -439.078373 | -439.069755 | -439.068811 | -439.112349 | 31.54 | CC1(COC1=O)C1CN1 | CC1(C2CN2)COC1=O | false | CC1CCC1(C)C1CC1 | O=C1OCC1C1CN1 | 127.143 | 30.8567 | -0.4787 | 3 | 1 |
129,020 | 4.22478 | 1.65601 | 1.18969 | 1.5095 | 76.1 | -0.2175 | -0.0947 | 0.1228 | 928.3578 | 0.093258 | -411.776975 | -411.771114 | -411.77017 | -411.807153 | 23.308 | N1N=NC=C2C=NC=C12 | c1ncc2[nH]nncc1-2 | false | C1CCC2CCCC2C1 | c1ncc2[nH]nncc1-2 | 120.115 | 30.7997 | 0.3045 | 3 | 1 |
1,036 | 8.34961 | 2.15952 | 1.71576 | 2.9341 | 53.77 | -0.2518 | -0.0549 | 0.1969 | 659.4371 | 0.080507 | -339.486095 | -339.4806 | -339.479656 | -339.51549 | 19.54 | O=CN1C=CN=C1 | O=Cn1ccnc1 | false | CCC1CCCC1 | c1c[nH]cn1 | 96.089 | 24.3755 | -0.0786 | 3 | 0 |
11,421 | 3.77541 | 1.55797 | 1.22897 | 2.1648 | 65.64 | -0.2667 | 0.0221 | 0.2888 | 1,008.9037 | 0.142384 | -401.021643 | -401.013723 | -401.012779 | -401.054538 | 28.523 | CCC1OCC(=N)O1 | CCC1OCC(=N)O1 | true | CCC1CCC(C)C1 | N=C1COCO1 | 115.132 | 28.8427 | 0.74657 | 3 | 1 |
79,332 | 2.47555 | 1.73815 | 1.43835 | 1.707 | 80.5 | -0.2482 | 0.0741 | 0.3223 | 1,023.865 | 0.185028 | -387.108288 | -387.100541 | -387.099597 | -387.13988 | 32.086 | CC12CC3CC1C2C3O | CC12CC3CC1C2C3O | true | CC1C2CC3C1C3(C)C2 | C1C2CC3C1C3C2 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
66,137 | 2.63568 | 1.43717 | 1.41964 | 1.4315 | 67.67 | -0.2473 | -0.0369 | 0.2103 | 1,014.9437 | 0.133841 | -458.95364 | -458.945263 | -458.944319 | -458.987041 | 30.763 | CC1(OCC2OC12)C=O | CC1(C=O)OCC2OC21 | false | CCC1(C)CCC2CC21 | C1OCC2OC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
115,107 | 2.06325 | 1.72095 | 1.1442 | 2.5761 | 76 | -0.2379 | 0.0287 | 0.2667 | 1,148.0808 | 0.170975 | -440.290688 | -440.2816 | -440.280656 | -440.324699 | 33.3 | COC1CN=COC1C | COC1CN=COC1C | true | CCC1CCCCC1C | C1=NCCCO1 | 129.159 | 34.703 | 0.4484 | 3 | 0 |
3,321 | 6.32762 | 1.94851 | 1.74871 | 2.1321 | 61.1 | -0.2278 | 0.0798 | 0.3075 | 760.7166 | 0.137056 | -325.711441 | -325.704681 | -325.703737 | -325.74219 | 24.957 | COC1CC2NC12 | COC1CC2NC21 | false | CCC1CC2CC12 | C1CC2NC12 | 99.133 | 26.1257 | -0.2545 | 2 | 1 |
18,164 | 3.69075 | 1.59861 | 1.42557 | 1.602 | 67.11 | -0.2333 | 0.0662 | 0.2995 | 954.8407 | 0.153292 | -384.89292 | -384.885108 | -384.884164 | -384.924965 | 29.797 | CCC1OC2C(O)C12 | CCC1OC2C(O)C12 | true | CCC1CC2C(C)C12 | C1OC2CC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
43,123 | 3.97094 | 1.56247 | 1.50178 | 2.6167 | 63.79 | -0.2405 | -0.0244 | 0.2162 | 881.2906 | 0.115006 | -457.751314 | -457.745246 | -457.744302 | -457.781725 | 24.623 | O=C1C2OC3OCC2C13 | O=C1C2OC3OCC2C13 | true | CC1C2CC3CCC2C31 | O=C1C2OC3OCC2C13 | 126.111 | 26.6 | -0.4434 | 3 | 0 |
22,230 | 2.70295 | 1.07273 | 0.79637 | 4.4983 | 80.26 | -0.1852 | -0.064 | 0.1213 | 1,438.7778 | 0.156642 | -456.287463 | -456.277515 | -456.276571 | -456.322498 | 35.321 | C[NH2+]CC(=N[O-])C(C)=O | C[NH2+]CC(=N[O-])C(C)=O | true | CCCC(CC)C(C)C | 130.147 | 34.1994 | -1.2926 | 3 | 1 | |
85,107 | 1.98654 | 1.58088 | 1.2296 | 4.0111 | 74.53 | -0.2612 | 0.001 | 0.2622 | 1,112.1365 | 0.133143 | -421.825904 | -421.816596 | -421.815652 | -421.859788 | 34.091 | CC1OC(=O)C1(C)C#C | C#CC1(C)C(=O)OC1C | false | CCC1(C)C(C)CC1C | O=C1CCO1 | 124.139 | 32.494 | 0.5712 | 2 | 0 |
56,460 | 2.76159 | 1.11296 | 0.81788 | 4.1473 | 77.06 | -0.2532 | -0.0253 | 0.2279 | 1,360.1244 | 0.134264 | -418.00885 | -417.999221 | -417.998276 | -418.044095 | 34.455 | CC(C#C)C(=N)NC=O | C#CC(C)C(=N)NC=O | false | CCCC(C)C(C)CC | 124.143 | 34.9234 | -0.02103 | 2 | 2 | |
90,782 | 3.7214 | 1.3001 | 1.19746 | 1.2451 | 81.07 | -0.2421 | 0.0827 | 0.3248 | 1,121.8435 | 0.183801 | -387.075604 | -387.067594 | -387.06665 | -387.107548 | 32.801 | CC1CC2C3C1CC23O | CC1CC2C3C1CC23O | true | CC1CC2C3C1CC23C | C1CC2C3CC1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
39,395 | 2.29753 | 2.16513 | 1.42835 | 1.4494 | 82.04 | -0.232 | 0.0835 | 0.3155 | 983.8743 | 0.185489 | -387.043361 | -387.036192 | -387.035248 | -387.074371 | 30.471 | C1C2OCCC3CC12C3 | C1CC2CC3(C2)CC3O1 | false | C1CC2CC3(C2)CC3C1 | C1CC2CC3(C2)CC3O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
92,074 | 2.91642 | 1.53655 | 1.10514 | 3.268 | 72.65 | -0.2606 | 0.02 | 0.2806 | 1,087.262 | 0.149348 | -439.08632 | -439.078667 | -439.077723 | -439.118431 | 30.454 | OC1CC2CC2OC1=N | N=C1OC2CC2CC1O | false | CC1CC2CC2CC1C | N=C1CCC2CC2O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
46,430 | 4.04768 | 0.86357 | 0.75707 | 3.1755 | 68.09 | -0.2601 | -0.0117 | 0.2485 | 1,436.5649 | 0.110245 | -457.726592 | -457.717842 | -457.716897 | -457.761319 | 30.504 | O=C1OCC1OCC#C | C#CCOC1COC1=O | false | CCCCC1CCC1C | O=C1CCO1 | 126.111 | 29.532 | -0.4384 | 3 | 0 |
38,612 | 2.64806 | 2.19817 | 1.62665 | 1.4454 | 77.49 | -0.2288 | 0.0902 | 0.319 | 889.7344 | 0.162954 | -385.85399 | -385.847619 | -385.846674 | -385.884303 | 27.445 | C1C2CC3C4OCC12C34 | C1C2C3OCC4(CC14)C23 | false | C1CC23CC2CC2C1C23 | C1C2C3OCC4(CC14)C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
98,069 | 3.25871 | 0.93058 | 0.80206 | 2.2784 | 73.15 | -0.2532 | -0.0952 | 0.1579 | 1,473.1191 | 0.155136 | -460.194446 | -460.183803 | -460.182859 | -460.231035 | 36.982 | CC(C)C(=O)C(=O)CO | CC(C)C(=O)C(=O)CO | true | CCC(C)C(C)C(C)C | 130.143 | 31.9378 | -0.2271 | 3 | 1 | |
85,980 | 3.65755 | 0.97941 | 0.94647 | 2.8105 | 82.38 | -0.2334 | 0.0657 | 0.2991 | 1,375.2889 | 0.193797 | -404.31444 | -404.305023 | -404.304079 | -404.348496 | 36.259 | CC1CC(O)(C1)C1CN1 | CC1CC(O)(C2CN2)C1 | false | CC1CC(C)(C2CC2)C1 | C1CC(C2CN2)C1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
46,490 | 4.03283 | 1.19159 | 1.02013 | 3.6123 | 81.75 | -0.2159 | -0.0494 | 0.1664 | 1,171.6414 | 0.149361 | -401.958967 | -401.951273 | -401.950329 | -401.991185 | 30.441 | O=C1CNC2(CC2)C=C1 | O=C1C=CC2(CC2)NC1 | false | CC1CCC2(CC1)CC2 | O=C1C=CC2(CC2)NC1 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
84,127 | 2.24688 | 1.51782 | 1.17917 | 1.6301 | 79.44 | -0.2173 | 0.0626 | 0.2798 | 1,171.4712 | 0.182139 | -420.452266 | -420.442689 | -420.441745 | -420.486184 | 37.085 | CC1N=C(N)OC1(C)C | CC1N=C(N)OC1(C)C | true | CC1CC(C)C(C)(C)C1 | C1=NCCO1 | 128.175 | 36.2484 | 0.4984 | 3 | 1 |
54,470 | 3.65344 | 1.37308 | 1.13448 | 3.744 | 65.73 | -0.2297 | -0.0002 | 0.2296 | 1,036.634 | 0.1121 | -453.869587 | -453.861953 | -453.861009 | -453.901834 | 29.407 | NC(=O)C12NC1C1OC21 | NC(=O)C12NC1C1OC12 | false | CC(C)C12CC1C1CC12 | N1C2C1C1OC21 | 126.115 | 27.5101 | -2.0367 | 3 | 2 |
1,477 | 7.59045 | 1.32755 | 1.19194 | 2.0606 | 59.11 | -0.2614 | 0.0396 | 0.3009 | 957.6244 | 0.122878 | -345.614442 | -345.606301 | -345.605357 | -345.646736 | 29.243 | OCC(O)CC#C | C#CCC(O)CO | false | CCCC(C)CC | 100.117 | 26.5426 | -0.6371 | 2 | 2 | |
18,466 | 4.02571 | 1.50904 | 1.44094 | 2.8582 | 61.7 | -0.248 | -0.028 | 0.2201 | 900.421 | 0.118447 | -399.753436 | -399.746083 | -399.745139 | -399.785483 | 27.061 | OCC1C2N1CC2=O | O=C1CN2C(CO)C12 | false | CCC1C2CC(C)C12 | O=C1CN2CC12 | 113.116 | 26.3748 | -1.3858 | 3 | 1 |
69,755 | 2.90862 | 1.59143 | 1.29022 | 3.7923 | 72.11 | -0.2334 | -0.0205 | 0.213 | 1,014.3919 | 0.134364 | -421.789221 | -421.781516 | -421.780571 | -421.821332 | 30.019 | CC12OC1C1CC(=O)C21 | CC12OC1C1CC(=O)C12 | false | CC1CC2C3CC3(C)C12 | O=C1CC2C3OC3C12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
102,652 | 2.75869 | 0.87126 | 0.74203 | 0.9186 | 89.73 | -0.2405 | 0.0843 | 0.3247 | 1,676.6089 | 0.227019 | -389.473986 | -389.462885 | -389.461941 | -389.51123 | 39.945 | CCC(CC1CC1)OC | CCC(CC1CC1)OC | true | CCC(CC)CC1CC1 | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
74,893 | 2.78256 | 1.65474 | 1.16691 | 0.994 | 75.95 | -0.2186 | -0.0594 | 0.1592 | 1,045.122 | 0.137861 | -418.033112 | -418.02547 | -418.024526 | -418.06508 | 30.387 | NC1=NC2CC2CC1=O | NC1=NC2CC2CC1=O | true | CC1CC2CC2CC1C | O=C1C=NC2CC2C1 | 124.143 | 33.1414 | -0.2951 | 3 | 1 |
125,064 | 3.06353 | 1.29047 | 0.98408 | 4.0485 | 76.55 | -0.2408 | -0.0301 | 0.2106 | 1,204.6296 | 0.135556 | -417.9867 | -417.978429 | -417.977485 | -418.020345 | 30.165 | CC1=C(N=NO1)C1CC1 | Cc1onnc1C1CC1 | false | CC1CCCC1C1CC1 | c1onnc1C1CC1 | 124.143 | 31.01 | 1.25542 | 3 | 0 |
26,423 | 4.20296 | 0.9587 | 0.84881 | 5.2192 | 77.34 | -0.2163 | 0.0343 | 0.2507 | 1,384.8896 | 0.160028 | -419.240623 | -419.231651 | -419.230706 | -419.275807 | 32.846 | CC(O)CN1C=CN=C1 | CC(O)Cn1ccnc1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 126.159 | 33.9078 | 0.2639 | 3 | 1 |
115,167 | 2.54627 | 1.4235 | 1.09983 | 6.3679 | 68.77 | -0.2409 | 0.051 | 0.2919 | 1,136.1187 | 0.147931 | -476.265327 | -476.25614 | -476.255195 | -476.300025 | 32.233 | CN1C(CO)COC1=O | CN1C(=O)OCC1CO | false | CCC1CCC(C)C1C | O=C1NCCO1 | 131.131 | 29.9848 | -0.5707 | 3 | 1 |
34,738 | 3.36566 | 1.61402 | 1.39853 | 3.7979 | 75.67 | -0.2341 | -0.0637 | 0.1704 | 925.1969 | 0.113498 | -379.553942 | -379.547205 | -379.546261 | -379.585022 | 26.605 | N#CC1N2C3CC=C1C23 | N#CC1C2=CCC3C2N13 | false | CCC1C2CCC3C1C23 | C1=C2CN3C(C1)C23 | 118.139 | 31.516 | 0.27508 | 2 | 0 |
11,544 | 3.97121 | 1.29035 | 1.02537 | 3.042 | 65.99 | -0.2409 | 0.0316 | 0.2725 | 1,136.9056 | 0.141561 | -401.009747 | -401.001025 | -401.000081 | -401.043988 | 30.131 | CNC(=O)CC1CO1 | CNC(=O)CC1CO1 | true | CCC(C)CC1CC1 | C1CO1 | 115.132 | 28.4237 | -0.4787 | 2 | 1 |
49,427 | 3.51903 | 1.41872 | 1.3667 | 4.1878 | 76.64 | -0.2271 | 0.0371 | 0.2642 | 1,001.2675 | 0.15107 | -401.976497 | -401.969698 | -401.968754 | -402.008827 | 27.236 | O=CN1C2C3CC1CC23 | O=CN1C2CC3C(C2)C31 | false | CCC1C2CC3C(C2)C13 | C1C2CC3C1C3N2 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
120,606 | 3.15976 | 0.7821 | 0.70163 | 2.7646 | 88.48 | -0.2462 | -0.0191 | 0.2271 | 1,724.218 | 0.202878 | -388.305486 | -388.294599 | -388.293655 | -388.342169 | 38.773 | CCCC1CC1(C)C=O | CCCC1CC1(C)C=O | true | CCCC1CC1(C)CC | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
122,562 | 5.09884 | 0.67987 | 0.65537 | 2.6306 | 79.56 | -0.2514 | 0.0857 | 0.3371 | 1,762.6242 | 0.181166 | -424.171954 | -424.162576 | -424.161631 | -424.207215 | 33.85 | COCCC1CC2OC12 | COCCC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
114,800 | 3.18383 | 1.26199 | 1.14502 | 2.6257 | 75.96 | -0.2425 | 0.0123 | 0.2547 | 1,137.8069 | 0.160873 | -423.015503 | -423.007649 | -423.006704 | -423.048192 | 30.428 | OCC1OC2CC=CC12 | OCC1OC2CC=CC12 | true | CCC1CC2CCCC12 | C1=CC2COC2C1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
3,975 | 3.90163 | 1.0552 | 0.94402 | 1.5631 | 71.09 | -0.2409 | 0.0109 | 0.2518 | 1,268.2619 | 0.161999 | -402.163339 | -402.153281 | -402.152337 | -402.198918 | 35.582 | CC(O)CC(C)=NO | CC(CC(C)O)=NO | false | CCC(C)CC(C)C | 117.148 | 31.1933 | 0.6074 | 3 | 2 | |
27,773 | 1.95441 | 1.76353 | 0.93336 | 5.4529 | 82 | -0.1939 | -0.0145 | 0.1794 | 1,217.6757 | 0.137443 | -418.093086 | -418.084613 | -418.083669 | -418.126011 | 32.403 | CC1=CC(=O)NC(N)=C1 | Cc1cc(N)[nH]c(=O)c1 | false | CC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 124.143 | 36.2121 | 0.26552 | 2 | 2 |
76,810 | 2.76346 | 1.67457 | 1.38524 | 2.1676 | 76.26 | -0.2369 | 0.0588 | 0.2957 | 1,003.5138 | 0.158603 | -422.897815 | -422.889999 | -422.889055 | -422.929622 | 31.65 | CC1C(O)C23CC(O2)C13 | CC1C(O)C23CC(O2)C13 | true | CC1C(C)C23CC(C2)C13 | C1CC23CC(O2)C13 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
72,492 | 2.53628 | 1.79855 | 1.48167 | 0.8362 | 76.98 | -0.2395 | 0.0817 | 0.3212 | 1,000.4582 | 0.184936 | -424.245518 | -424.237867 | -424.236923 | -424.276979 | 31.609 | CC12COC(C1)CCO2 | CC12COC(CCO1)C2 | false | CC12CCCC(CC1)C2 | C1CC2CC(CO2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
59,629 | 2.86688 | 1.29943 | 1.17185 | 2.5155 | 64.24 | -0.2654 | 0.0027 | 0.2682 | 1,112.8984 | 0.135025 | -496.139197 | -496.13057 | -496.129626 | -496.172829 | 31.542 | CC(O)C1OCC(=O)O1 | CC(O)C1OCC(=O)O1 | true | CC1CCC(C(C)C)C1 | O=C1COCO1 | 132.115 | 27.5128 | -0.7333 | 4 | 1 |
85,984 | 3.86309 | 1.034 | 1.01321 | 2.4053 | 79.11 | -0.2422 | 0.0643 | 0.3065 | 1,279.255 | 0.18204 | -424.198245 | -424.189406 | -424.188462 | -424.231475 | 35.248 | OC1CC(O)(C1)C1CC1 | OC1CC(O)(C2CC2)C1 | false | CC1CC(C)(C2CC2)C1 | C1CC(C2CC2)C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
14,289 | 3.4637 | 1.85159 | 1.80842 | 3.5597 | 63.56 | -0.2357 | -0.0075 | 0.2282 | 809.8996 | 0.130993 | -383.754563 | -383.747571 | -383.746627 | -383.785764 | 27.126 | OC1C2CC(=O)CC12 | O=C1CC2C(O)C2C1 | false | CC1CC2C(C)C2C1 | O=C1CC2CC2C1 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
86,186 | 2.1388 | 1.40756 | 1.14035 | 1.4149 | 87.76 | -0.2564 | 0.0738 | 0.3301 | 1,257.2608 | 0.228324 | -389.51624 | -389.506067 | -389.505123 | -389.550363 | 40.073 | CC1CC(O)CC1(C)C | CC1CC(O)CC1(C)C | true | CC1CC(C)C(C)(C)C1 | C1CCCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
28,103 | 5.10206 | 1.24137 | 1.00468 | 0.3435 | 84.67 | -0.1646 | 0.0381 | 0.2027 | 1,157.9714 | 0.138716 | -380.927121 | -380.919255 | -380.91831 | -380.95913 | 30.571 | CC1=CC2=C(N1)C=CN2 | Cc1cc2[nH]ccc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2[nH]ccc2[nH]1 | 120.155 | 37.3864 | 1.80442 | 0 | 2 |
67,217 | 2.61389 | 1.675 | 1.29972 | 1.0389 | 82.46 | -0.2328 | 0.0795 | 0.3122 | 1,074.1165 | 0.181621 | -387.04746 | -387.038782 | -387.037838 | -387.079886 | 34.85 | CC12C3CC1C(C)(O)C23 | CC1(O)C2CC3C1C32C | false | CC1(C)C2CC3C1C32C | C1C2CC3C1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
78,739 | 4.62958 | 1.11362 | 1.02564 | 2.6884 | 74.01 | -0.2486 | -0.0236 | 0.225 | 1,151.7795 | 0.13569 | -421.7802 | -421.772559 | -421.771615 | -421.812293 | 29.683 | OC1C2C3C1CC23C=O | O=CC12CC3C(O)C1C32 | false | CCC12CC3C(C)C1C32 | C1C2CC3C1C23 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
11,374 | 5.35336 | 1.12393 | 0.9686 | 1.4814 | 77.52 | -0.2225 | 0.0369 | 0.2594 | 1,235.5521 | 0.176944 | -349.019453 | -349.010747 | -349.009803 | -349.052781 | 32.156 | CC1CC=C(CO)C1 | CC1CC=C(CO)C1 | true | CCC1CCC(C)C1 | C1=CCCC1 | 112.172 | 33.5668 | 1.335 | 1 | 1 |
49,840 | 2.22052 | 1.45188 | 0.94388 | 2.0552 | 70.9 | -0.2603 | -0.054 | 0.2063 | 1,173.5745 | 0.098246 | -436.66342 | -436.654822 | -436.653878 | -436.697709 | 30.146 | O=CN1CC(=O)C1C#C | C#CC1C(=O)CN1C=O | false | CCC1CC(C)C1CC | O=C1CNC1 | 123.111 | 30.398 | -0.9707 | 2 | 0 |
130,745 | 3.50667 | 1.61503 | 1.11353 | 5.1937 | 64.77 | -0.2693 | -0.0213 | 0.248 | 979.3521 | 0.093159 | -452.793891 | -452.787571 | -452.786627 | -452.824746 | 24.066 | O=C1OCC2=C1C=NN2 | O=C1OCc2[nH]ncc21 | false | CC1CCC2CCCC12 | O=C1OCc2[nH]ncc21 | 124.099 | 27.7072 | 0.0801 | 3 | 1 |
112,728 | 2.34172 | 1.12181 | 0.95581 | 1.2255 | 88.94 | -0.2507 | 0.0757 | 0.3265 | 1,420.5192 | 0.226747 | -389.493533 | -389.482645 | -389.4817 | -389.528794 | 41.237 | CCC1CC(O)C1(C)C | CCC1CC(O)C1(C)C | true | CCC1CC(C)C1(C)C | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
1,635 | 4.48245 | 2.11164 | 1.46153 | 3.2383 | 61.51 | -0.2535 | -0.0175 | 0.2361 | 809.9073 | 0.125008 | -341.871347 | -341.863669 | -341.862724 | -341.903098 | 27.068 | CN(C=O)C(C)=N | CC(=N)N(C)C=O | false | CCC(C)C(C)C | 100.121 | 27.2277 | 0.07177 | 2 | 1 | |
52,609 | 2.3451 | 0.96903 | 0.84315 | 0.2562 | 97.88 | -0.2397 | 0.0663 | 0.3061 | 1,587.7204 | 0.225086 | -352.348375 | -352.336237 | -352.335293 | -352.386253 | 43.909 | CC#CC(C)(C)C(C)C | CC#CC(C)(C)C(C)C | true | CCCC(C)(C)C(C)C | 124.227 | 42.069 | 2.6919 | 0 | 0 | |
105,959 | 3.04147 | 1.58067 | 1.23461 | 2.1227 | 75.04 | -0.1966 | 0.067 | 0.2636 | 1,055.8997 | 0.145577 | -401.81075 | -401.802457 | -401.801513 | -401.843697 | 31.335 | COC12C3C1N1C3C21C | COC12C3C1N1C3C12C | false | CCC12C3C4C(C31)C42C | C12C3C1N1C2C31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
114,868 | 2.93172 | 1.27865 | 1.20186 | 1.1046 | 77.58 | -0.244 | 0.0768 | 0.3209 | 1,174.0744 | 0.182907 | -424.225621 | -424.216998 | -424.216054 | -424.259613 | 32.542 | CCC1OC2CCC2O1 | CCC1OC2CCC2O1 | true | CCC1CC2CCC2C1 | C1OC2CCC2O1 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
61,722 | 7.1341 | 0.61965 | 0.57265 | 2.6106 | 72.54 | -0.2409 | -0.0244 | 0.2165 | 1,795.7326 | 0.122355 | -471.248754 | -471.239032 | -471.238088 | -471.285208 | 33.161 | NC(NC=O)=NCC=O | NC(=NCC=O)NC=O | false | CCCCC(C)CCC | 129.119 | 31.7531 | -1.754 | 3 | 2 | |
24,629 | 4.27364 | 1.32997 | 1.10345 | 0.9309 | 81.86 | -0.1984 | 0.0415 | 0.2399 | 1,090.957 | 0.138701 | -380.83936 | -380.832215 | -380.831271 | -380.871185 | 28.055 | C1NC11CN2C=CC=C12 | c1cc2n(c1)CC21CN1 | false | C1CC2CC3(CC3)C2C1 | c1cc2n(c1)CC21CN1 | 120.155 | 34.1127 | 0.3002 | 2 | 1 |
85,122 | 1.83622 | 1.66577 | 1.35534 | 3.0272 | 66.65 | -0.2556 | -0.0445 | 0.2111 | 1,054.0784 | 0.121382 | -475.048023 | -475.038617 | -475.037673 | -475.082331 | 33.285 | CC1NC(=O)C1(O)C=O | CC1NC(=O)C1(O)C=O | true | CCC1(C)C(C)CC1C | O=C1CCN1 | 129.115 | 28.6185 | -1.5653 | 3 | 2 |
43,515 | 2.94195 | 1.29705 | 0.94878 | 0.493 | 74.01 | -0.2591 | -0.0132 | 0.246 | 1,174.3406 | 0.112988 | -416.829342 | -416.82124 | -416.820296 | -416.86275 | 30.225 | N=C1NC(=O)CC1C#C | C#CC1CC(=O)NC1=N | false | CCC1CC(C)CC1C | N=C1CCC(=O)N1 | 122.127 | 32.8094 | -0.26703 | 2 | 2 |
126,695 | 3.14287 | 1.19521 | 0.9586 | 4.8766 | 74.8 | -0.2224 | -0.0281 | 0.1943 | 1,246.0905 | 0.14728 | -435.220296 | -435.21136 | -435.210415 | -435.254674 | 31.908 | CCN(C)C1=NON=C1 | CCN(C)c1cnon1 | false | CCC(C)C1CCCC1 | c1cnon1 | 127.147 | 33.242 | 0.5257 | 4 | 0 |
114,663 | 3.44093 | 1.12436 | 1.04441 | 0.7913 | 78.29 | -0.2293 | 0.0692 | 0.2985 | 1,256.0479 | 0.183144 | -424.202064 | -424.193553 | -424.192609 | -424.235018 | 33.504 | CCC1OC2CC1C2O | CCC1OC2CC1C2O | true | CCC1CC2CC1C2C | C1OC2CC1C2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
45,282 | 2.82982 | 1.72198 | 1.2644 | 2.0069 | 72.84 | -0.2412 | -0.0276 | 0.2136 | 995.9533 | 0.13613 | -421.793075 | -421.785858 | -421.784914 | -421.824809 | 28.352 | O=C1CC2OC3CCC123 | O=C1CC2OC3CCC132 | false | CC1CC2CC3CCC132 | O=C1CC2OC3CCC132 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
46,825 | 2.60185 | 1.64474 | 1.18775 | 4.149 | 76 | -0.241 | 0.0201 | 0.2612 | 1,041.3074 | 0.124987 | -400.74744 | -400.739547 | -400.738603 | -400.77973 | 30.465 | O=C1NCC2CC12C#C | C#CC12CC1CNC2=O | false | CCC12CC1CCC2C | O=C1NCC2CC12 | 121.139 | 32.3827 | -0.2443 | 1 | 1 |
33,249 | 5.45965 | 0.65849 | 0.62857 | 3.2612 | 78.36 | -0.2172 | 0.0357 | 0.2529 | 1,765.0147 | 0.16061 | -419.242559 | -419.233417 | -419.232472 | -419.277804 | 32.781 | OCCCC1=CNC=N1 | OCCCc1c[nH]cn1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 126.159 | 33.9945 | 0.3346 | 2 | 2 |
103,443 | 2.41796 | 1.58329 | 1.32257 | 1.146 | 62.74 | -0.246 | 0.0524 | 0.2984 | 1,010.1399 | 0.134884 | -496.045084 | -496.03678 | -496.035836 | -496.077697 | 32.287 | OCC1(O)C2OC2C1O | OCC1(O)C(O)C2OC21 | false | CCC1(C)C(C)C2CC21 | C1CC2OC12 | 132.115 | 26.7034 | -2.1483 | 4 | 3 |
94,801 | 2.27284 | 1.67308 | 1.24891 | 1.7886 | 78.29 | -0.2219 | 0.0694 | 0.2913 | 1,102.1906 | 0.181765 | -424.214285 | -424.205141 | -424.204197 | -424.248283 | 34.989 | CC1C(O)COC11CC1 | CC1C(O)COC12CC2 | false | CC1CCC2(CC2)C1C | C1COC2(C1)CC2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
9,546 | 3.29379 | 1.5198 | 1.3356 | 2.1653 | 70.59 | -0.2405 | 0.0675 | 0.3079 | 1,021.5945 | 0.175193 | -386.12215 | -386.112876 | -386.111931 | -386.156017 | 33.758 | CC1OCC1(C)CO | CC1OCC1(C)CO | true | CCC1(C)CCC1C | C1COC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
55,717 | 2.30458 | 1.40207 | 1.00407 | 1.6972 | 72.96 | -0.2523 | 0.0118 | 0.2641 | 1,184.533 | 0.135825 | -418.047313 | -418.038173 | -418.037229 | -418.08212 | 33.26 | NC(=O)CC1(CC1)C#N | N#CC1(CC(N)=O)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 124.143 | 31.0914 | 0.16558 | 2 | 1 |
17,517 | 4.81823 | 1.78431 | 1.60089 | 2.6219 | 65.14 | -0.2464 | -0.0377 | 0.2087 | 805.8826 | 0.119404 | -362.596312 | -362.589911 | -362.588967 | -362.627092 | 24.444 | O=CC12CC3C1N3C2 | O=CC12CC3C1N3C2 | true | CCC12CC3C(C1)C32 | C1C2CN3C1C23 | 109.128 | 27.396 | -0.3582 | 2 | 0 |
130,638 | 3.20584 | 1.6741 | 1.11488 | 3.885 | 66.31 | -0.2739 | -0.0931 | 0.1808 | 985.5366 | 0.090119 | -452.741384 | -452.734646 | -452.733702 | -452.772911 | 25.037 | O=C1CCC2=C1ON=N2 | O=C1CCc2nnoc21 | false | CC1CCC2CCCC12 | O=C1CCc2nnoc21 | 124.099 | 26.9495 | 0.1985 | 4 | 0 |
113,344 | 2.60533 | 1.00148 | 0.82714 | 1.6562 | 79.35 | -0.2515 | 0.0406 | 0.2921 | 1,421.6823 | 0.156356 | -422.962791 | -422.952514 | -422.95157 | -422.998321 | 37.223 | OCC1CC1(CO)C#C | C#CC1(CO)CC1CO | false | CCC1CC1(CC)CC | C1CC1 | 126.155 | 33.5446 | -0.3895 | 2 | 2 |
87,822 | 2.76561 | 1.34055 | 1.15178 | 1.2036 | 83.14 | -0.2312 | 0.0731 | 0.3043 | 1,178.812 | 0.181378 | -387.045821 | -387.03684 | -387.035896 | -387.07899 | 35.186 | CC1CC11CC2CC12O | CC1CC12CC1CC12O | false | CC1CC12CC1CC12C | C1C2CC3(CC3)C12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
12,886 | 2.5921 | 2.26418 | 1.73673 | 1.507 | 67.11 | -0.2467 | 0.0741 | 0.3208 | 850.6599 | 0.154063 | -384.92671 | -384.918963 | -384.918018 | -384.958207 | 29.742 | CC1C2COCC12O | CC1C2COCC12O | true | CC1C2CCCC12C | C1OCC2CC12 | 114.144 | 28.4228 | 0.0136 | 2 | 1 |
70,525 | 2.53856 | 1.70749 | 1.25007 | 1.42 | 74.72 | -0.2377 | 0.0114 | 0.2491 | 1,044.3414 | 0.161475 | -419.184593 | -419.176606 | -419.175662 | -419.216796 | 31.111 | CC12COC=NCC1N2 | CC12COC=NCC1N2 | true | CC12CCCCCC1C2 | C1=NCC2NC2CO1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
104,374 | 2.12225 | 1.55165 | 1.35046 | 1.6753 | 78.57 | -0.2254 | -0.0207 | 0.2047 | 1,118.3852 | 0.18128 | -424.255712 | -424.246208 | -424.245264 | -424.289661 | 35.647 | COC1(C)CCCC1=O | COC1(C)CCCC1=O | true | CCC1(C)CCCC1C | O=C1CCCC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
26,982 | 3.37442 | 1.28838 | 0.96027 | 2.2167 | 72.72 | -0.1997 | 0.0181 | 0.2178 | 1,156.7838 | 0.11258 | -416.80353 | -416.795211 | -416.794266 | -416.83686 | 30.872 | NC1=C(CC#C)N=CO1 | C#CCc1ncoc1N | false | CCCC1CCCC1C | c1cocn1 | 122.127 | 33.4524 | 0.4325 | 3 | 1 |
83,227 | 2.51745 | 1.58693 | 1.38513 | 0.8698 | 69.85 | -0.2353 | 0.0691 | 0.3043 | 1,020.9823 | 0.158184 | -460.137717 | -460.128933 | -460.127989 | -460.170666 | 34.004 | CC1(O)COC2C(O)C12 | CC1(O)COC2C(O)C21 | false | CC1C2CCC(C)(C)C12 | C1CC2CC2O1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
57,987 | 4.07469 | 0.70609 | 0.62318 | 1.9523 | 73.55 | -0.2783 | -0.0451 | 0.2332 | 1,718.4154 | 0.144909 | -439.12381 | -439.11369 | -439.112746 | -439.160221 | 35.218 | CC(O)C(=O)CCC#N | CC(O)C(=O)CCC#N | true | CCCCC(C)C(C)C | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
30,338 | 2.89564 | 1.67374 | 1.1154 | 4.3701 | 80.96 | -0.2098 | 0.0406 | 0.2503 | 1,092.0934 | 0.163278 | -382.127889 | -382.120402 | -382.119457 | -382.15982 | 29.306 | CC1CCC2=CN=CN12 | CC1CCc2cncn21 | false | CC1CCC2CCCC12 | c1ncn2c1CCC2 | 122.171 | 35.259 | 1.3903 | 2 | 0 |
113,049 | 5.50573 | 0.663 | 0.62634 | 1.3589 | 85.29 | -0.2561 | 0.0557 | 0.3118 | 1,779.8792 | 0.180847 | -387.042488 | -387.032541 | -387.031597 | -387.078044 | 36.636 | OCC1CC(CC#C)C1 | C#CCC1CC(CO)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
40,017 | 3.23112 | 1.43508 | 1.22651 | 1.3772 | 85.22 | -0.2145 | 0.0145 | 0.229 | 1,083.5045 | 0.173996 | -365.990158 | -365.982759 | -365.981815 | -366.021761 | 30.663 | C1NC11CC2CC2C=C1 | C1=CC2(CN2)CC2CC12 | false | C1CC2(CC2)CC2CC12 | C1=CC2(CN2)CC2CC12 | 121.183 | 36.0877 | 0.9244 | 1 | 1 |
101,981 | 1.8863 | 1.59689 | 1.17764 | 0.1097 | 65.22 | -0.2564 | -0.0713 | 0.185 | 1,094.3115 | 0.106634 | -494.894425 | -494.884502 | -494.883558 | -494.92995 | 33.111 | COC(C=O)(C=O)C=O | COC(C=O)(C=O)C=O | true | CCC(CC)(CC)CC | 130.099 | 27.932 | -1.0317 | 4 | 0 | |
74,482 | 3.26506 | 1.28075 | 0.99874 | 4.0729 | 82.66 | -0.2295 | -0.019 | 0.2105 | 1,206.698 | 0.147378 | -401.993848 | -401.985124 | -401.98418 | -402.027734 | 32.541 | CC1=CC2(CC2)NC1=O | CC1=CC2(CC2)NC1=O | true | CC1CC2(CC2)CC1C | O=C1C=CC2(CC2)N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
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