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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
66,402 | 2.34051 | 1.5512 | 1.29092 | 1.3953 | 73.34 | -0.2462 | 0.0046 | 0.2508 | 1,034.2263 | 0.111525 | -416.730904 | -416.722654 | -416.72171 | -416.763575 | 31.429 | NC12C(OC1=N)C2C#C | C#CC1C2OC(=N)C12N | false | CCC1C2CC(C)C12C | N=C1OC2CC12 | 122.127 | 31.8411 | -0.67703 | 3 | 2 |
73,583 | 2.37478 | 1.86222 | 1.45568 | 1.5581 | 77.29 | -0.2241 | 0.0744 | 0.2986 | 991.8463 | 0.173097 | -403.11073 | -403.103201 | -403.102256 | -403.142188 | 31.317 | OC12CCCC1C1NC21 | OC12CCCC1C1NC12 | false | CC12CCCC1C1CC12 | C1CC2C(C1)C1NC21 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
63,221 | 2.34785 | 1.60908 | 1.2447 | 2.8465 | 76.53 | -0.2461 | -0.0003 | 0.2458 | 1,067.3532 | 0.148006 | -398.160506 | -398.151731 | -398.150787 | -398.193724 | 33.066 | CC1(C)N=CNC1C#N | CC1(C)N=CNC1C#N | true | CCC1CCCC1(C)C | C1=NCCN1 | 123.159 | 35.1077 | 0.28868 | 3 | 1 |
107,727 | 3.70454 | 1.13955 | 1.07067 | 1.0846 | 82.38 | -0.2333 | 0.0777 | 0.311 | 1,232.767 | 0.181838 | -387.04654 | -387.037794 | -387.03685 | -387.079665 | 34.354 | CCC12CC3(O)CC1C23 | CCC12CC3(O)CC1C32 | false | CCC12CC3(C)CC1C32 | C1C2CC3C1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
63,391 | 2.50734 | 1.36586 | 1.06756 | 2.0921 | 79.2 | -0.2388 | -0.0266 | 0.2122 | 1,221.6695 | 0.178271 | -424.239789 | -424.229595 | -424.228651 | -424.274838 | 37.629 | CC1(C)CC(C)(O1)C=O | CC1(C)CC(C)(C=O)O1 | false | CCC1(C)CC(C)(C)C1 | C1COC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
92,818 | 2.87621 | 1.88721 | 1.67847 | 3.6015 | 67.57 | -0.244 | -0.0396 | 0.2044 | 856.4285 | 0.125303 | -437.790985 | -437.784322 | -437.783378 | -437.821737 | 27.454 | OC1CN=C2OC3C1C23 | OC1CN=C2OC3C2C13 | false | CC1CCC2CC3C1C23 | C1CC2C3OC(=N1)C23 | 125.127 | 30.1618 | -0.5958 | 3 | 1 |
39,839 | 2.81102 | 1.75724 | 1.37594 | 2.507 | 79.03 | -0.2217 | 0.0658 | 0.2874 | 991.1297 | 0.161854 | -381.998861 | -381.991816 | -381.990871 | -382.030033 | 29.486 | C1CC11C2NC2C2NC12 | C1CC12C1NC1C1NC12 | false | C1C2C3CC3C3(CC3)C12 | C1CC12C1NC1C1NC12 | 122.171 | 33.0904 | -0.539 | 2 | 2 |
100,658 | 2.62705 | 1.05229 | 0.92401 | 1.7075 | 74.8 | -0.2515 | -0.0234 | 0.228 | 1,350.4555 | 0.178602 | -461.367565 | -461.356643 | -461.355699 | -461.403465 | 39.58 | CC(C)(C=O)C(O)CO | CC(C)(C=O)C(O)CO | true | CCC(C)C(C)(C)CC | 132.159 | 32.9376 | -0.4353 | 3 | 2 | |
62,436 | 3.99705 | 1.27922 | 1.24363 | 1.7405 | 72.27 | -0.2312 | 0.0109 | 0.2421 | 1,022.2317 | 0.112822 | -416.752834 | -416.745088 | -416.744144 | -416.784771 | 29.936 | NC1(C#C)C2OC=NC12 | C#CC1(N)C2N=COC21 | false | CCC1(C)C2CCCC21 | C1=NC2CC2O1 | 122.127 | 32.9044 | -0.8736 | 3 | 1 |
19,384 | 3.17678 | 2.32475 | 1.59707 | 3.8511 | 62.68 | -0.2441 | -0.0271 | 0.217 | 794.4099 | 0.106664 | -382.497026 | -382.490447 | -382.489502 | -382.527745 | 25.003 | O=C1C2CC2C11CO1 | O=C1C2CC2C12CO2 | false | CC1C2CC2C12CC2 | O=C1C2CC2C12CO2 | 110.112 | 25.287 | -0.0258 | 2 | 0 |
60,017 | 2.11871 | 0.91671 | 0.7558 | 3.9684 | 83.85 | -0.2742 | 0.0094 | 0.2837 | 1,643.3301 | 0.202268 | -425.467665 | -425.456421 | -425.455477 | -425.505392 | 39.674 | CC(C)CC(C)OC=O | CC(C)CC(C)OC=O | true | CCCC(C)CC(C)C | 130.187 | 36.066 | 1.594 | 2 | 0 | |
33,999 | 3.36652 | 1.41202 | 1.19265 | 3.2184 | 70.54 | -0.2689 | 0.0012 | 0.2701 | 1,023.7235 | 0.114136 | -416.81089 | -416.803558 | -416.802613 | -416.84296 | 27.602 | N#CC12CC1CN=CO2 | N#CC12CC1CN=CO2 | true | CCC12CCCCC1C2 | C1=NCC2CC2O1 | 122.127 | 30.895 | 0.32718 | 3 | 0 |
72,702 | 2.57248 | 1.91304 | 1.61285 | 1.2566 | 82.15 | -0.2505 | 0.0812 | 0.3317 | 952.5353 | 0.184761 | -387.044951 | -387.037668 | -387.036724 | -387.075841 | 31.6 | OC12CCC11CC(C1)C2 | OC12CCC13CC(C2)C3 | false | CC12CCC13CC(C2)C3 | C1CC23CC(CC12)C3 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
59,528 | 3.96176 | 0.86147 | 0.77323 | 1.8747 | 86.63 | -0.2565 | 0.0765 | 0.333 | 1,562.8234 | 0.204316 | -388.269589 | -388.259957 | -388.259013 | -388.30409 | 36.805 | CC(C)C1CC2(CO2)C1 | CC(C)C1CC2(CO2)C1 | true | CC(C)C1CC2(CC2)C1 | C1CC2(C1)CO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
1,919 | 5.86137 | 2.11734 | 1.85161 | 1.5198 | 56.84 | -0.2459 | 0.0733 | 0.3193 | 701.3333 | 0.124521 | -345.613396 | -345.606614 | -345.60567 | -345.643626 | 26.109 | OC1CC2(O)CC12 | OC1CC2(O)CC12 | true | CC1CC2(C)CC12 | C1CC2CC12 | 100.117 | 23.6806 | -0.498 | 2 | 2 |
75,748 | 2.92735 | 1.56599 | 1.12851 | 1.5447 | 72.53 | -0.2501 | -0.0606 | 0.1895 | 1,043.6022 | 0.124894 | -437.884241 | -437.876538 | -437.875593 | -437.91647 | 29.636 | OC1C(=O)C=CC11CN1 | O=C1C=CC2(CN2)C1O | false | CC1CCC2(CC2)C1C | O=C1C=CC2(CN2)C1 | 125.127 | 30.8875 | -1.1718 | 3 | 2 |
34,841 | 3.61677 | 1.17086 | 0.98149 | 4.2403 | 71.89 | -0.2858 | -0.0095 | 0.2762 | 1,139.9233 | 0.102567 | -395.675591 | -395.668328 | -395.667384 | -395.707638 | 27.033 | N#CC1C2NC1C2C#N | N#CC1C2NC1C2C#N | true | CCC1C2CC1C2CC | C1C2CC1N2 | 119.127 | 28.9177 | -0.38004 | 3 | 1 |
50,195 | 2.85354 | 1.44879 | 1.21972 | 4.3926 | 68.92 | -0.2469 | -0.0389 | 0.208 | 1,034.1571 | 0.124645 | -437.897354 | -437.889711 | -437.888767 | -437.929989 | 28.491 | O=CC1CC2C1NC2=O | O=CC1CC2C(=O)NC12 | false | CCC1CC2C(C)CC12 | O=C1NC2CCC12 | 125.127 | 29.5917 | -0.6802 | 2 | 1 |
19,406 | 2.99072 | 2.17687 | 1.62265 | 1.5903 | 71.49 | -0.2485 | 0.0733 | 0.3217 | 857.596 | 0.15416 | -347.755743 | -347.748434 | -347.74749 | -347.786889 | 29.072 | OC1C2CC2C11CC1 | OC1C2CC2C12CC2 | false | CC1C2CC2C12CC2 | C1C2CC3(CC3)C12 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
127,338 | 3.25192 | 1.48078 | 1.02416 | 5.2418 | 74.04 | -0.2192 | -0.0307 | 0.1884 | 1,100.667 | 0.114275 | -450.166707 | -450.158518 | -450.157574 | -450.199549 | 29.948 | CN1C=NC(=O)C(N)=N1 | Cn1cnc(=O)c(N)n1 | false | CC1CCC(C)C(C)C1 | O=c1cn[nH]cn1 | 126.119 | 31.6854 | -1.2425 | 5 | 1 |
130,203 | 3.19877 | 1.25936 | 0.98565 | 4.0158 | 71.38 | -0.2139 | 0.0141 | 0.2281 | 1,148.6395 | 0.11511 | -413.024409 | -413.016222 | -413.015278 | -413.057663 | 30.082 | NC1=NNC=C1CC#N | N#CCc1c[nH]nc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 122.131 | 32.3171 | 0.05798 | 3 | 2 |
95,735 | 2.73888 | 1.16312 | 0.85935 | 4.7423 | 88.52 | -0.2584 | -0.035 | 0.2234 | 1,359.391 | 0.172736 | -366.062452 | -366.0538 | -366.052856 | -366.095752 | 33.008 | CC1CCCC(=C1)C#N | CC1C=C(C#N)CCC1 | false | CCC1CCCC(C)C1 | C1=CCCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
73,057 | 3.25774 | 0.96226 | 0.84725 | 3.4429 | 77.09 | -0.2431 | -0.0182 | 0.2249 | 1,395.4533 | 0.157098 | -422.991321 | -422.982214 | -422.98127 | -423.026258 | 32.859 | CC12COC1C2CC=O | CC12COC1C2CC=O | true | CCCC1C2CCC12C | C1OC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
6,635 | 6.01601 | 0.81756 | 0.72365 | 4.0946 | 69.82 | -0.2557 | -0.0219 | 0.2338 | 1,455.0039 | 0.09266 | -361.426091 | -361.416862 | -361.415918 | -361.462986 | 30.679 | NC(=O)C#CCC#C | C#CCC#CC(N)=O | false | CCCCCC(C)C | 107.112 | 30.4204 | -0.5016 | 1 | 1 | |
103,256 | 2.32054 | 1.57448 | 1.19573 | 3.8037 | 79.05 | -0.2421 | -0.0082 | 0.2339 | 1,128.5129 | 0.169392 | -403.141477 | -403.132337 | -403.131393 | -403.175195 | 34.532 | CCC1(C)C2CC(=O)N12 | CCC1(C)C2CC(=O)N21 | false | CCC1(C)C2CC(C)C21 | O=C1CC2CN12 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
95,432 | 2.57872 | 1.40084 | 0.94978 | 3.7754 | 79.66 | -0.2486 | -0.0583 | 0.1904 | 1,242.4293 | 0.158842 | -423.067699 | -423.058714 | -423.05777 | -423.101791 | 33.244 | CC(=O)C1=CCCC1O | CC(=O)C1=CCCC1O | true | CC(C)C1CCCC1C | C1=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
35,358 | 2.64503 | 1.62588 | 1.3546 | 4.1629 | 75.07 | -0.2464 | -0.0108 | 0.2356 | 985.8974 | 0.125526 | -400.729071 | -400.721671 | -400.720727 | -400.761243 | 27.926 | N#CC1CC2=CCOC12 | N#CC1CC2=CCOC21 | false | CCC1CC2CCCC12 | C1=C2CCC2OC1 | 121.139 | 31.543 | 0.85508 | 2 | 0 |
20,899 | 4.89259 | 1.39476 | 1.17257 | 2.746 | 70.85 | -0.2473 | 0.0175 | 0.2648 | 1,059.7664 | 0.14347 | -360.086016 | -360.077937 | -360.076993 | -360.119173 | 28.437 | CCN1C=NC(C)=N1 | CCn1cnc(C)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 111.148 | 30.433 | 0.60642 | 3 | 0 |
74,408 | 2.86641 | 1.53914 | 1.28942 | 0.282 | 87.56 | -0.2104 | 0.0033 | 0.2136 | 1,098.823 | 0.183156 | -349.959349 | -349.951205 | -349.95026 | -349.991296 | 33.386 | CC1=CC2(C)CC1C=C2 | CC1=CC2(C)C=CC1C2 | false | CC1CC2(C)CCC1C2 | C1=CC2C=CC1C2 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
19,431 | 4.10598 | 2.00436 | 1.67196 | 2.1625 | 64.68 | -0.236 | 0.0869 | 0.3229 | 805.1406 | 0.130942 | -383.703077 | -383.696579 | -383.695635 | -383.733575 | 25.678 | C1CC11OCC2OC12 | C1OC2(CC2)C2OC12 | false | C1CC2(CC2)C2CC12 | C1OC2(CC2)C2OC12 | 112.128 | 26.578 | 0.3166 | 2 | 0 |
104,816 | 1.91357 | 1.40491 | 1.17867 | 2.3894 | 82.21 | -0.2364 | -0.0208 | 0.2156 | 1,243.7102 | 0.192271 | -404.352572 | -404.342312 | -404.341367 | -404.387877 | 37.548 | CCC1(CC)NCC1=O | CCC1(CC)NCC1=O | true | CCC1(CC)CCC1C | O=C1CNC1 | 127.187 | 36.3227 | 0.7175 | 2 | 1 |
127,337 | 3.07019 | 1.47471 | 1.00866 | 5.7785 | 76.47 | -0.2343 | -0.0467 | 0.1876 | 1,140.6337 | 0.124757 | -434.103758 | -434.095367 | -434.094422 | -434.137128 | 30.12 | CN1C=NC(=O)C(C)=N1 | Cc1nn(C)cnc1=O | false | CC1CCC(C)C(C)C1 | O=c1cn[nH]cn1 | 125.131 | 32.01 | -0.51628 | 4 | 0 |
71,610 | 2.16556 | 2.0044 | 1.73237 | 2.6316 | 67.09 | -0.2374 | 0.0558 | 0.2933 | 898.1845 | 0.136061 | -458.912057 | -458.904577 | -458.903633 | -458.943378 | 30.204 | OC12CC3C1OCC23O | OC12COC3C1CC32O | false | CC12CCC3C1CC32C | C1OC2C3CC2C13 | 128.127 | 27.7466 | -1.1191 | 3 | 2 |
44,230 | 3.75953 | 1.28072 | 1.18949 | 2.4699 | 68.91 | -0.2497 | -0.0104 | 0.2394 | 1,049.2298 | 0.124266 | -437.845888 | -437.838615 | -437.837671 | -437.877882 | 27.96 | O=C1CC2N1CC21CO1 | O=C1CC2N1CC21CO1 | true | CC1CC2C1CC21CC1 | O=C1CC2N1CC21CO1 | 125.127 | 28.801 | -0.6301 | 2 | 0 |
32,745 | 3.14014 | 1.05839 | 0.81926 | 0.859 | 77.28 | -0.1758 | 0.0339 | 0.2097 | 1,405.2934 | 0.147137 | -439.098236 | -439.088924 | -439.08798 | -439.133276 | 33.592 | CCNC1=C(O)C=CO1 | CCNc1occc1O | false | CCCC1CCCC1C | c1ccoc1 | 127.143 | 34.5365 | 1.417 | 3 | 2 |
105,817 | 2.44384 | 1.53353 | 1.24354 | 1.0552 | 75.18 | -0.2276 | 0.0593 | 0.2869 | 1,100.3807 | 0.156689 | -422.924315 | -422.91546 | -422.914515 | -422.957807 | 33.225 | COC12C(C)C1C1OC21 | COC12C(C)C1C1OC12 | false | CCC12C(C)C1C1CC12 | C1C2C1C1OC21 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
26,200 | 3.70861 | 1.01745 | 0.86103 | 1.6175 | 88.42 | -0.172 | 0.0575 | 0.2295 | 1,426.6431 | 0.182424 | -383.298946 | -383.289071 | -383.288127 | -383.333819 | 36.396 | CN(C)C1=CC(C)=CN1 | Cc1c[nH]c(N(C)C)c1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 124.187 | 39.8567 | 1.38912 | 1 | 1 |
96,260 | 2.23767 | 1.42709 | 0.97902 | 1.2729 | 86.91 | -0.2373 | 0.0205 | 0.2578 | 1,275.2226 | 0.20812 | -388.30018 | -388.291397 | -388.290452 | -388.333091 | 35.308 | OC1CCCC=CCC1 | OC1CCC=CCCC1 | false | CC1CCCCCCC1 | C1=CCCCCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
70,348 | 2.71456 | 1.7532 | 1.46412 | 1.7531 | 80.76 | -0.2558 | 0.0887 | 0.3445 | 1,004.0483 | 0.184756 | -387.082339 | -387.074921 | -387.073976 | -387.113555 | 31.176 | CC12OC1CC1CC2C1 | CC12OC1CC1CC2C1 | true | CC12CC1CC1CC2C1 | C1C2CC1C1OC1C2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
24,234 | 4.01575 | 1.60743 | 1.25158 | 2.4798 | 69.99 | -0.2251 | 0.0034 | 0.2285 | 949.8419 | 0.116645 | -416.80421 | -416.798129 | -416.797185 | -416.834622 | 24.579 | C1C2NC2C2=C1OC=N2 | c1nc2c(o1)CC1NC21 | false | C1CC2CC3CC3C2C1 | c1nc2c(o1)CC1NC21 | 122.127 | 29.8717 | 0.2436 | 3 | 1 |
84,947 | 2.06644 | 1.74903 | 1.3286 | 3.3882 | 73.33 | -0.2127 | -0.0292 | 0.1835 | 1,038.7044 | 0.148717 | -439.081584 | -439.073057 | -439.072113 | -439.114763 | 32.146 | OC1C=CCNCC1=O | O=C1CNCC=CC1O | false | CC1CCCCCC1C | O=C1CC=CCNC1 | 127.143 | 33.0235 | -0.9242 | 3 | 2 |
87,906 | 2.6116 | 1.38594 | 1.11517 | 1.7395 | 83.52 | -0.2428 | 0.0236 | 0.2664 | 1,197.8391 | 0.181588 | -387.09433 | -387.085289 | -387.084344 | -387.128072 | 34.568 | CC1OC11CC=CC1C | CC1C=CCC12OC2C | false | CC1CCCC12CC2C | C1=CCC2(C1)CO2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
2,226 | 3.86004 | 2.92095 | 2.19271 | 1.1029 | 49.09 | -0.2346 | 0.0545 | 0.2891 | 619.244 | 0.100897 | -381.524347 | -381.517963 | -381.517019 | -381.554215 | 24.164 | OC1C2OCC12O | OC1C2OCC12O | true | CC1C2CCC12C | C1OC2CC12 | 102.089 | 20.6966 | -1.5092 | 3 | 2 |
95,706 | 3.46527 | 1.26491 | 0.99354 | 3.3165 | 70.46 | -0.257 | 0.0329 | 0.2899 | 1,188.9037 | 0.148345 | -476.233164 | -476.224862 | -476.223918 | -476.266379 | 31.128 | CC1COC(=N)OCO1 | CC1COC(=N)OCO1 | true | CC1CCCC(C)CC1 | N=C1OCCOCO1 | 131.131 | 30.1777 | 0.33057 | 4 | 1 |
67,677 | 2.57193 | 1.95865 | 1.42707 | 3.9108 | 68.05 | -0.2377 | -0.0022 | 0.2355 | 922.7529 | 0.125542 | -437.870617 | -437.86343 | -437.862486 | -437.902048 | 28.166 | OC12C3CCN(C13)C2=O | O=C1N2CCC3C2C13O | false | CC1C2CCC3C2C13C | O=C1C2C3CCN1C32 | 125.127 | 28.5578 | -1.0382 | 2 | 1 |
95,668 | 3.15339 | 1.19526 | 0.90344 | 5.8743 | 87.75 | -0.2043 | -0.0225 | 0.1819 | 1,299.9554 | 0.172781 | -403.180081 | -403.171295 | -403.170351 | -403.213989 | 32.682 | CN1CCCC(=O)C=C1 | CN1C=CC(=O)CCC1 | false | CC1CCCC(C)CC1 | O=C1C=CNCCC1 | 125.171 | 36.011 | 0.7948 | 2 | 0 |
10,934 | 4.37708 | 1.45957 | 1.3229 | 4.841 | 69.56 | -0.2494 | 0.0199 | 0.2693 | 960.2237 | 0.130932 | -342.756613 | -342.749182 | -342.748238 | -342.788212 | 28.08 | CC12CC1C(N2)C#N | CC12CC1C(C#N)N2 | false | CCC1CC2(C)CC12 | C1NC2CC12 | 108.144 | 29.0487 | 0.26038 | 2 | 1 |
13,529 | 3.01478 | 2.02011 | 1.34903 | 6.6065 | 57.13 | -0.2476 | 0.0135 | 0.2612 | 885.2049 | 0.119503 | -436.936199 | -436.928681 | -436.927737 | -436.968667 | 27.244 | [NH3+]C1COC1C([O-])=O | [NH3+]C1COC1C(=O)[O-] | false | CC(C)C1CCC1C | C1COC1 | 117.104 | 21.4231 | -3.2544 | 3 | 1 |
48,984 | 3.21567 | 1.49182 | 1.36814 | 3.5092 | 67.26 | -0.2614 | -0.0368 | 0.2246 | 983.3699 | 0.136747 | -458.972028 | -458.964682 | -458.963738 | -459.00428 | 28.15 | O=CC12CC(CO1)CO2 | O=CC12CC(CO1)CO2 | true | CCC12CCC(CC1)C2 | C1OC2CC1CO2 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
34,118 | 3.53355 | 1.44849 | 1.36477 | 1.0879 | 82.11 | -0.2296 | 0.038 | 0.2676 | 1,002.4636 | 0.149551 | -364.727478 | -364.72056 | -364.719616 | -364.758493 | 29.013 | C#CC12CN3C(CC13)C2 | C#CC12CC3CC1N3C2 | false | CCC12CC3CC1C3C2 | C1C2CN3C1CC23 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
45,928 | 3.02338 | 1.47745 | 1.0038 | 2.0988 | 66.35 | -0.2516 | -0.0657 | 0.1859 | 1,083.515 | 0.103644 | -470.082286 | -470.074764 | -470.073819 | -470.114832 | 27.748 | N=C1NCC(=O)NC1=O | N=C1NCC(=O)NC1=O | true | CC1CCC(C)C(C)C1 | N=C1NCC(=O)NC1=O | 127.103 | 28.8791 | -1.79033 | 3 | 3 |
30,800 | 3.28134 | 1.17172 | 0.88888 | 1.6712 | 73.45 | -0.1947 | 0.0185 | 0.2132 | 1,282.7073 | 0.13553 | -458.991828 | -458.982989 | -458.982045 | -459.025485 | 32.555 | CC1=CC(O)=C(CO)O1 | Cc1cc(O)c(CO)o1 | false | CCC1CC(C)CC1C | c1ccoc1 | 128.127 | 31.0326 | 0.78592 | 3 | 2 |
107,156 | 3.73384 | 1.11386 | 1.00768 | 2.0379 | 76.49 | -0.2303 | 0.0618 | 0.2921 | 1,237.2151 | 0.158001 | -422.95994 | -422.951429 | -422.950485 | -422.993257 | 32.908 | OCC12CC1C1(CC1)O2 | OCC12CC1C1(CC1)O2 | true | CCC12CC1C1(CC1)C2 | C1C2OC3(CC3)C12 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
90,806 | 3.1165 | 1.75065 | 1.41473 | 1.2549 | 80.52 | -0.2103 | 0.071 | 0.2813 | 985.1969 | 0.173375 | -365.942844 | -365.935703 | -365.934759 | -365.974543 | 29.576 | CC1CN2C3C4C(C14)C23 | CC1CN2C3C4C1C4C32 | false | CC1CC2C3C2C2C1C32 | C1CN2C3C4C1C4C32 | 121.183 | 33.916 | 0.5647 | 1 | 0 |
48,419 | 2.24013 | 1.55923 | 1.21449 | 2.1779 | 79.73 | -0.2497 | -0.0299 | 0.2198 | 1,084.5611 | 0.134309 | -384.674875 | -384.666319 | -384.665375 | -384.708358 | 32.025 | O=CC1(CC=CC1)C#C | C#CC1(C=O)CC=CC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
55,857 | 3.10406 | 0.96252 | 0.926 | 3.1378 | 73.49 | -0.258 | 0.0151 | 0.2731 | 1,377.0625 | 0.155022 | -460.183716 | -460.173386 | -460.172441 | -460.220765 | 36.57 | CC(=O)OC1CC1(C)O | CC(=O)OC1CC1(C)O | true | CC(C)CC1CC1(C)C | C1CC1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
98,834 | 3.00173 | 1.06889 | 0.92234 | 3.2318 | 78.98 | -0.2462 | -0.0226 | 0.2235 | 1,370.3609 | 0.181585 | -424.242423 | -424.232866 | -424.231922 | -424.277446 | 35.355 | CCC(=O)C1CCC1O | CCC(=O)C1CCC1O | true | CCC(C)C1CCC1C | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
27,122 | 3.14824 | 1.4103 | 1.01203 | 2.027 | 72.51 | -0.184 | -0.0006 | 0.1834 | 1,108.5209 | 0.114263 | -453.990868 | -453.983004 | -453.98206 | -454.023421 | 29.685 | NC1=C(NC=O)OC=C1 | Nc1ccoc1NC=O | false | CCCC1CCCC1C | c1ccoc1 | 126.115 | 32.8071 | 0.4301 | 3 | 2 |
23,323 | 3.4521 | 1.28394 | 1.20384 | 1.2129 | 74.51 | -0.2408 | 0.0107 | 0.2515 | 1,080.2634 | 0.149686 | -439.056035 | -439.048727 | -439.047783 | -439.087725 | 29.397 | ON=C1CC2CC1CO2 | ON=C1CC2CC1CO2 | true | CCC1CC2CCC1C2 | N=C1CC2CC1CO2 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
26,909 | 3.21902 | 1.43052 | 0.99561 | 4.2777 | 70.39 | -0.2132 | -0.0494 | 0.1638 | 1,094.012 | 0.10321 | -470.066431 | -470.058958 | -470.058014 | -470.09829 | 28.626 | NC1=C(O)NC(=O)C=N1 | Nc1ncc(=O)[nH]c1O | false | CC1CCC(C)C(C)C1 | O=c1cncc[nH]1 | 127.103 | 30.9349 | -0.9423 | 4 | 3 |
12,876 | 2.72546 | 2.33592 | 1.81028 | 2.7453 | 64.91 | -0.2321 | 0.0023 | 0.2344 | 796.7003 | 0.130475 | -383.723966 | -383.716817 | -383.715873 | -383.754724 | 28.464 | OC1C2CC=CC12O | OC1C2CC=CC12O | true | CC1C2CCCC12C | C1=CC2CC2C1 | 112.128 | 28.2036 | -0.3319 | 2 | 2 |
105,766 | 2.26765 | 1.48524 | 1.18356 | 4.0536 | 68.42 | -0.251 | 0.0157 | 0.2668 | 1,100.6788 | 0.13668 | -455.13885 | -455.130082 | -455.129138 | -455.172876 | 31.526 | NCC1(COCO1)C#N | N#CC1(CN)COCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 128.131 | 29.3024 | -0.78822 | 4 | 1 |
121,116 | 3.42299 | 0.81033 | 0.76256 | 0.9281 | 90.11 | -0.2431 | 0.0821 | 0.3252 | 1,683.6253 | 0.22889 | -389.511851 | -389.501634 | -389.50069 | -389.548243 | 38.005 | CCOC1CCC(C)C1 | CCOC1CCC(C)C1 | true | CCCC1CCC(C)C1 | C1CCCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
73,130 | 2.42699 | 1.76204 | 1.5364 | 1.7666 | 80.37 | -0.2402 | 0.0761 | 0.3164 | 1,007.3854 | 0.184067 | -387.078804 | -387.071023 | -387.070079 | -387.110659 | 31.728 | CC12OCC1CC1CC21 | CC12OCC1CC1CC12 | false | CC12CCC1CC1CC12 | C1OC2C1CC1CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
3,826 | 9.95365 | 2.01097 | 1.67297 | 2.2847 | 47.28 | -0.3307 | -0.0952 | 0.2355 | 640.0362 | 0.044413 | -354.254979 | -354.249909 | -354.248964 | -354.284007 | 17.407 | N#CC1=NON=C1 | N#Cc1cnon1 | false | CCC1CCCC1 | c1cnon1 | 95.061 | 19.013 | -0.05872 | 4 | 0 |
64,921 | 2.34493 | 1.46757 | 1.08541 | 3.41 | 65.44 | -0.271 | -0.0572 | 0.2138 | 1,085.6214 | 0.097344 | -473.813305 | -473.804365 | -473.80342 | -473.846824 | 32.365 | OC1(CC1(O)C#N)C=O | N#CC1(O)CC1(O)C=O | false | CCC1(C)CC1(C)CC | C1CC1 | 127.099 | 26.1936 | -1.42522 | 4 | 2 |
44,681 | 2.51996 | 1.79112 | 1.4054 | 2.7356 | 73.13 | -0.2293 | -0.0256 | 0.2036 | 966.826 | 0.137002 | -421.832047 | -421.824744 | -421.8238 | -421.863946 | 28.463 | O=C1CC2C=CCOC12 | O=C1CC2C=CCOC12 | true | CC1CC2CCCCC12 | O=C1CC2C=CCOC12 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
79,062 | 2.18419 | 1.96974 | 1.69514 | 1.5522 | 78.48 | -0.2262 | 0.0083 | 0.2345 | 944.1205 | 0.160158 | -385.867483 | -385.859966 | -385.859021 | -385.898774 | 31.261 | CC12C=CC3C(C13)C2O | CC12C=CC3C(C1O)C32 | false | CC1C2C3CCC1(C)C32 | C1=CC2C3CC1C23 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
130,463 | 2.45908 | 1.79057 | 1.03612 | 3.171 | 84.29 | -0.2345 | -0.082 | 0.1525 | 1,047.955 | 0.089521 | -415.626068 | -415.618704 | -415.61776 | -415.65819 | 26.831 | O1C=C2C=CC=C2N=N1 | c1cc2connc-2c1 | false | C1CCC2CCCC2C1 | c1cc2connc-2c1 | 120.111 | 30.92 | 1.1744 | 3 | 0 |
109,377 | 2.29317 | 1.27595 | 0.94862 | 0.1972 | 95.51 | -0.2251 | 0.0331 | 0.2582 | 1,392.1834 | 0.230478 | -352.389812 | -352.380182 | -352.379238 | -352.423954 | 37.574 | CCC1=CCCCC1C | CCC1=CCCCC1C | true | CCC1CCCCC1C | C1=CCCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
123,259 | 10.36523 | 0.37334 | 0.36613 | 0.128 | 89.09 | -0.2492 | 0.0899 | 0.3391 | 3,023.0028 | 0.225972 | -426.614466 | -426.602442 | -426.601498 | -426.65357 | 40.574 | CCOCCCCOC | CCOCCCCOC | true | CCCCCCCCC | 132.203 | 37.603 | 1.4495 | 2 | 0 | |
51,513 | 5.07646 | 0.83746 | 0.75042 | 3.5334 | 75.6 | -0.25 | -0.0606 | 0.1893 | 1,446.6524 | 0.123933 | -437.911714 | -437.903423 | -437.902479 | -437.946255 | 29.612 | N=COC1CC(=O)C=C1 | N=COC1C=CC(=O)C1 | false | CCCC1CCC(C)C1 | O=C1C=CCC1 | 125.127 | 32.4207 | 0.50767 | 3 | 1 |
94,741 | 3.62384 | 1.12392 | 0.99987 | 0.9935 | 89.82 | -0.2336 | 0.0537 | 0.2872 | 1,273.1253 | 0.182735 | -349.93462 | -349.92586 | -349.924916 | -349.967495 | 34.909 | CC1CCC2(CC12)C#C | C#CC12CCC(C)C1C2 | false | CCC12CCC(C)C1C2 | C1CC2CC2C1 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
92,361 | 2.31925 | 1.80188 | 1.33087 | 1.6318 | 83.79 | -0.2349 | 0.0771 | 0.312 | 1,081.2441 | 0.207783 | -388.315024 | -388.30672 | -388.305776 | -388.347133 | 34.107 | CC1CC2CC1(C)CO2 | CC1CC2CC1(C)CO2 | true | CC1CC2CCC1(C)C2 | C1CC2CC1CO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
9,152 | 5.19202 | 0.76993 | 0.70542 | 1.4092 | 74.87 | -0.2458 | 0.0317 | 0.2775 | 1,614.3382 | 0.150165 | -384.886883 | -384.876596 | -384.875652 | -384.923675 | 34.358 | COC(C)C#CCO | COC(C)C#CCO | true | CCCCC(C)CC | 114.144 | 31.3328 | 0.017 | 2 | 1 | |
45,829 | 2.75543 | 1.85829 | 1.26929 | 2.9245 | 66.06 | -0.2472 | -0.0341 | 0.2131 | 951.6712 | 0.115311 | -453.955644 | -453.948773 | -453.947829 | -453.987283 | 26.101 | O=C1OC=NC2CNC12 | O=C1OC=NC2CNC12 | true | CC1CCCC2CCC12 | O=C1OC=NC2CNC12 | 126.115 | 30.1627 | -1.0881 | 4 | 1 |
564 | 8.13109 | 2.39776 | 2.05141 | 1.6234 | 56.72 | -0.2406 | 0.087 | 0.3276 | 657.946 | 0.143052 | -271.620156 | -271.61347 | -271.612526 | -271.650802 | 23.46 | CCC1CCO1 | CCC1CCO1 | true | CCC1CCC1 | C1COC1 | 86.134 | 24.648 | 1.1853 | 1 | 0 |
114,640 | 3.40727 | 1.00457 | 0.8994 | 2.9403 | 74.66 | -0.2377 | 0.066 | 0.3037 | 1,341.0678 | 0.170951 | -440.224643 | -440.215519 | -440.214574 | -440.258715 | 34.132 | OCC1CN2CC12CO | OCC1CN2CC12CO | true | CCC1CC2CC12CC | C1CN2CC12 | 129.159 | 31.9656 | -1.3448 | 3 | 2 |
81,823 | 2.13846 | 1.65956 | 1.15542 | 4.8199 | 75.89 | -0.2578 | 0.0257 | 0.2835 | 1,104.3154 | 0.146994 | -401.934053 | -401.925361 | -401.924417 | -401.96715 | 33.052 | CC1C2CC2(O)C1C#N | CC1C(C#N)C2(O)CC12 | false | CCC1C(C)C2CC12C | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
116,114 | 2.61006 | 1.15301 | 0.83969 | 4.8604 | 75.96 | -0.232 | 0.0356 | 0.2676 | 1,359.87 | 0.172695 | -440.33099 | -440.321988 | -440.321043 | -440.365028 | 33.531 | OCC1CCNC(=O)C1 | O=C1CC(CO)CCN1 | false | CCC1CCCC(C)C1 | O=C1CCCCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
81,048 | 2.47009 | 1.43742 | 1.18597 | 3.3197 | 79.86 | -0.2371 | 0.0262 | 0.2633 | 1,141.4615 | 0.171059 | -403.137527 | -403.128332 | -403.127388 | -403.172612 | 34.218 | CC1C2CC1(C2)C(N)=O | CC1C2CC1(C(N)=O)C2 | false | CC(C)C12CC(C1)C2C | C1C2CC1C2 | 125.171 | 33.5154 | 0.5178 | 1 | 1 |
127,144 | 2.56044 | 1.50656 | 0.99563 | 4.5463 | 75.38 | -0.2263 | -0.0229 | 0.2034 | 1,190.2354 | 0.146898 | -435.22518 | -435.216147 | -435.215203 | -435.258996 | 32.684 | CN(C)C1=NON=C1C | Cc1nonc1N(C)C | false | CC(C)C1CCCC1C | c1cnon1 | 127.147 | 33.362 | 0.44402 | 4 | 0 |
87,918 | 4.05694 | 1.04676 | 0.94825 | 3.3887 | 80.95 | -0.253 | 0.0328 | 0.2858 | 1,300.3989 | 0.171756 | -403.162412 | -403.153855 | -403.152911 | -403.195694 | 32.781 | CC1CC11COC(=N)C1 | CC1CC12COC(=N)C2 | false | CC1CCC2(C1)CC2C | N=C1CC2(CC2)CO1 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
93,816 | 2.32349 | 1.34209 | 0.98914 | 0.5028 | 81.01 | -0.2447 | 0.0066 | 0.2513 | 1,264.6262 | 0.182624 | -424.244435 | -424.235078 | -424.234134 | -424.278113 | 36.068 | CC1=CC(O)CCC1O | CC1=CC(O)CCC1O | true | CC1CCC(C)C(C)C1 | C1=CCCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
13,205 | 5.64768 | 1.1003 | 1.05577 | 2.427 | 61.51 | -0.2599 | -0.0399 | 0.2199 | 1,118.5507 | 0.129345 | -420.860719 | -420.852544 | -420.851599 | -420.895033 | 28.196 | OCC(=O)C1COC1 | O=C(CO)C1COC1 | false | CCC(C)C1CCC1 | C1COC1 | 116.116 | 26.4018 | -0.8058 | 3 | 1 |
10,521 | 2.87911 | 1.34193 | 1.06742 | 0.9995 | 78.54 | -0.2448 | 0.083 | 0.3277 | 1,229.7404 | 0.198292 | -350.188404 | -350.178704 | -350.17776 | -350.223009 | 35.397 | CCCC1(CC1)OC | CCCC1(OC)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 114.188 | 33.882 | 1.9655 | 1 | 0 |
131,245 | 5.56607 | 1.36052 | 1.09329 | 1.6274 | 62.09 | -0.2108 | -0.02 | 0.1908 | 983.5231 | 0.080189 | -468.815773 | -468.809499 | -468.808555 | -468.846367 | 24.237 | OC1=CN2N=COC2=N1 | Oc1cn2ncoc2n1 | false | CC1CC2CCCC2C1 | c1cn2ncoc2n1 | 125.087 | 26.9178 | 0.0279 | 5 | 1 |
58,696 | 1.92257 | 1.46334 | 1.20804 | 4.0201 | 85.69 | -0.2994 | 0.0339 | 0.3332 | 1,214.6267 | 0.193565 | -367.230705 | -367.220827 | -367.219882 | -367.26524 | 36.921 | CC(C)C1(CCC1)C#N | CC(C)C1(C#N)CCC1 | false | CCC1(C(C)C)CCC1 | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
51,841 | 3.37221 | 1.01154 | 0.81765 | 2.7769 | 69 | -0.2476 | -0.0402 | 0.2074 | 1,345.087 | 0.134423 | -458.98685 | -458.978132 | -458.977188 | -459.021557 | 30.639 | O=CCC1COCC1=O | O=CCC1COCC1=O | true | CCCC1CCCC1C | O=C1CCOC1 | 128.127 | 29.997 | -0.2091 | 3 | 0 |
121,228 | 3.00176 | 0.78857 | 0.67092 | 2.2109 | 82.49 | -0.2407 | 0.0754 | 0.3161 | 1,739.9956 | 0.204469 | -425.406074 | -425.395464 | -425.39452 | -425.443106 | 37.475 | CCC1OCC1CCO | CCC1OCC1CCO | true | CCCC1CCC1CC | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
76,751 | 2.23204 | 1.60099 | 1.30651 | 1.6278 | 84.72 | -0.2356 | 0.0718 | 0.3074 | 1,142.8325 | 0.204913 | -388.27238 | -388.262902 | -388.261957 | -388.306236 | 36.546 | CC1C(C)C2(C)OCC12 | CC1C(C)C2(C)OCC12 | true | CC1C(C)C2(C)CCC12 | C1CC2OCC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
91,493 | 2.58683 | 1.83053 | 1.47421 | 0.6507 | 75.22 | -0.2479 | 0.0263 | 0.2742 | 970.036 | 0.159384 | -422.892056 | -422.884653 | -422.883709 | -422.923426 | 30.344 | CC1CC2OC11COC21 | CC1CC2OC13COC23 | false | CC1CC2CC13CCC23 | C1CC23COC2C1O3 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
112,783 | 2.01915 | 1.44304 | 0.91367 | 1.8775 | 83.62 | -0.2175 | 0.0372 | 0.2546 | 1,330.2267 | 0.167906 | -403.069658 | -403.059696 | -403.058752 | -403.104597 | 36.029 | COC1CN(C)C1C#C | C#CC1C(OC)CN1C | false | CCC1CC(C)C1CC | C1CNC1 | 125.171 | 36.048 | -0.0514 | 2 | 0 |
119,308 | 2.12759 | 1.19933 | 0.895 | 2.4293 | 75.85 | -0.2445 | 0.0238 | 0.2683 | 1,338.0986 | 0.159501 | -419.186925 | -419.17745 | -419.176506 | -419.22166 | 34.038 | OCCC1(CNC1)C#N | N#CC1(CCO)CNC1 | false | CCCC1(CC)CCC1 | C1CNC1 | 126.159 | 32.6185 | -0.51802 | 3 | 2 |
75,671 | 2.99206 | 1.33225 | 1.12084 | 4.0766 | 75.86 | -0.252 | -0.0125 | 0.2396 | 1,091.8707 | 0.110958 | -416.719506 | -416.711169 | -416.710224 | -416.75234 | 31.422 | OC1C(=N)N2CC12C#C | C#CC12CN1C(=N)C2O | false | CCC12CC1C(C)C2C | N=C1CC2CN12 | 122.127 | 32.0035 | -0.97423 | 2 | 2 |
62,196 | 5.43014 | 0.6021 | 0.56197 | 4.3038 | 79.87 | -0.2537 | 0.0191 | 0.2727 | 1,881.2734 | 0.146585 | -398.080743 | -398.070523 | -398.069579 | -398.116865 | 35.974 | NC(CNCC#C)C#N | C#CCNCC(N)C#N | false | CCCCCC(C)CC | 123.159 | 35.2911 | -0.93992 | 3 | 2 | |
33,702 | 3.2234 | 1.8327 | 1.3499 | 4.446 | 73.8 | -0.2418 | -0.0343 | 0.2076 | 913.1794 | 0.114373 | -379.595365 | -379.588909 | -379.587964 | -379.626014 | 26.256 | N#CC12C=CC3C1CN23 | N#CC12C=CC3C1CN32 | false | CCC12CCC3C1CC32 | C1=CC2C3CN2C13 | 118.139 | 31.468 | 0.13258 | 2 | 0 |
67,169 | 2.99211 | 1.61983 | 1.57131 | 4.9643 | 67.53 | -0.2562 | 0.0091 | 0.2652 | 926.4087 | 0.125272 | -437.874515 | -437.867495 | -437.866551 | -437.905824 | 27.51 | CC12C3CN1C(=O)OC23 | CC12C3CN1C(=O)OC32 | false | CC1CC2C3CC1C23C | O=C1OC2C3CN1C32 | 125.127 | 28.87 | 0.2093 | 2 | 0 |
86,278 | 1.93954 | 1.54181 | 1.17907 | 2.4013 | 76.56 | -0.2628 | 0.0211 | 0.284 | 1,161.4429 | 0.157844 | -419.206012 | -419.196244 | -419.195299 | -419.240307 | 35.796 | CC1OC(C)C1(N)C#N | CC1OC(C)C1(N)C#N | true | CCC1(C)C(C)CC1C | C1COC1 | 126.159 | 32.5404 | 0.01468 | 3 | 1 |
7,147 | 5.54711 | 0.9029 | 0.86171 | 1.805 | 69.16 | -0.2235 | 0.0168 | 0.2403 | 1,414.9575 | 0.163942 | -402.226687 | -402.216925 | -402.215981 | -402.26246 | 33.251 | CCOC(=O)CNC | CCOC(=O)CNC | true | CCCC(C)CCC | 117.148 | 30.5597 | -0.2311 | 3 | 1 |
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