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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
82,702 | 2.79436 | 1.5536 | 1.21224 | 2.504 | 73.05 | -0.2463 | -0.0277 | 0.2186 | 1,034.1084 | 0.135745 | -421.785 | -421.777261 | -421.776317 | -421.81725 | 29.731 | OC1C2CC3C2C13C=O | O=CC12C(O)C3CC1C32 | false | CCC12C(C)C3CC1C32 | C1C2CC3C1C23 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
98,998 | 5.35868 | 0.75855 | 0.67356 | 5.2586 | 69.03 | -0.2548 | 0.0183 | 0.2731 | 1,650.5623 | 0.134282 | -492.354008 | -492.343453 | -492.342509 | -492.391347 | 34.655 | CNC(=O)NC(=O)OC | CNC(=O)NC(=O)OC | true | CCC(C)CC(C)CC | 132.119 | 29.9964 | -0.3182 | 3 | 2 | |
16,530 | 2.76453 | 2.14147 | 1.65571 | 1.5072 | 73.2 | -0.2501 | 0.0576 | 0.3077 | 888.3595 | 0.177854 | -348.976177 | -348.968286 | -348.967341 | -349.008176 | 30.792 | CC1C(O)C2CCC12 | CC1C(O)C2CCC12 | true | CC1C(C)C2CCC12 | C1CC2CCC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
43,744 | 4.68088 | 1.00499 | 0.94819 | 2.1159 | 71.25 | -0.2767 | 0.0043 | 0.281 | 1,213.1722 | 0.112466 | -416.792063 | -416.784227 | -416.783282 | -416.825057 | 29.032 | N=C1OC2(CC#N)CC12 | N#CCC12CC1C(=N)O2 | false | CCCC12CC(C)C1C2 | N=C1OC2CC12 | 122.127 | 29.8797 | 0.66625 | 3 | 1 |
17,836 | 4.24078 | 1.72181 | 1.49365 | 3.1151 | 61.05 | -0.2361 | 0.0273 | 0.2635 | 847.4247 | 0.119937 | -399.78306 | -399.77613 | -399.775185 | -399.814429 | 26.436 | NC(=O)C1C2COC12 | NC(=O)C1C2COC21 | false | CC(C)C1C2CCC21 | C1OC2CC12 | 113.116 | 25.9144 | -0.8835 | 2 | 1 |
61,362 | 3.73473 | 0.84679 | 0.76079 | 3.268 | 75.07 | -0.2602 | -0.0396 | 0.2206 | 1,470.411 | 0.120197 | -437.861771 | -437.851999 | -437.851054 | -437.897335 | 34.055 | CC(OC(=N)C#C)C=O | C#CC(=N)OC(C)C=O | false | CCC(C)CC(C)CC | 125.127 | 33.1707 | 0.20087 | 3 | 1 | |
28,927 | 2.42748 | 1.86862 | 1.05585 | 1.3441 | 67.48 | -0.218 | 0.0004 | 0.2184 | 1,035.0339 | 0.102384 | -473.897259 | -473.889725 | -473.88878 | -473.928886 | 29.382 | OC1=NC=CC(O)=C1O | Oc1ccnc(O)c1O | false | CC1CCCC(C)C1C | c1ccncc1 | 127.099 | 29.2314 | 0.1984 | 4 | 3 |
128,678 | 3.36981 | 1.32628 | 0.9633 | 3.4812 | 67.25 | -0.2101 | 0.0472 | 0.2572 | 1,173.4091 | 0.124612 | -471.243826 | -471.234652 | -471.233708 | -471.278222 | 31.4 | COC1=NNC(=O)N1C | COc1n[nH]c(=O)n1C | false | CCC1CCC(C)C1C | O=c1[nH]cn[nH]1 | 129.119 | 30.3807 | -0.883 | 4 | 1 |
99,781 | 1.86217 | 1.39352 | 0.87303 | 1.1761 | 85.77 | -0.2332 | 0.0696 | 0.3027 | 1,417.586 | 0.215527 | -405.516307 | -405.50564 | -405.504696 | -405.551928 | 39.849 | CCC(C(C)O)N1CC1 | CCC(C(C)O)N1CC1 | true | CCC(C(C)C)C1CC1 | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
109,466 | 2.27125 | 1.57016 | 0.97677 | 4.5805 | 74.54 | -0.2184 | -0.0097 | 0.2087 | 1,190.0455 | 0.147973 | -439.135779 | -439.126993 | -439.126049 | -439.16921 | 32.839 | CC1=CNC(=O)C1CO | CC1=CNC(=O)C1CO | true | CCC1C(C)CCC1C | O=C1CC=CN1 | 127.143 | 32.4755 | -0.3715 | 2 | 2 |
86,496 | 3.78665 | 1.00658 | 0.89114 | 2.3868 | 83.19 | -0.2274 | 0.0251 | 0.2525 | 1,383.5776 | 0.170529 | -403.134527 | -403.125618 | -403.124674 | -403.16882 | 33.319 | CC1CC(O1)=NC1CC1 | CC1CC(=NC2CC2)O1 | false | CC1CC(CC2CC2)C1 | C1CC(=NC2CC2)O1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
33,393 | 2.23186 | 1.34106 | 0.88244 | 1.3444 | 79.27 | -0.2503 | 0.0249 | 0.2752 | 1,278.941 | 0.13335 | -384.587928 | -384.57868 | -384.577736 | -384.62272 | 33.388 | C#CC(C#C)C1COC1 | C#CC(C#C)C1COC1 | true | CCC(CC)C1CCC1 | C1COC1 | 120.151 | 35.465 | 0.5154 | 1 | 0 |
70,171 | 2.73311 | 1.77211 | 1.20475 | 3.774 | 59.57 | -0.2663 | -0.0945 | 0.1718 | 956.0603 | 0.087826 | -493.719226 | -493.711688 | -493.710744 | -493.751394 | 27.957 | OC12CC1OC(=O)C2=O | O=C1OC2CC2(O)C1=O | false | CC1CC2CC2(C)C1C | O=C1OC2CC2C1=O | 128.083 | 24.4538 | -1.3843 | 4 | 1 |
101,522 | 3.97778 | 0.71989 | 0.66495 | 4.2594 | 74.17 | -0.2804 | -0.0859 | 0.1946 | 1,654.4761 | 0.144376 | -439.103322 | -439.09292 | -439.091976 | -439.139784 | 35.786 | CC(CO)CC(=O)C#N | CC(CO)CC(=O)C#N | true | CCC(C)CC(C)CC | 127.143 | 31.4868 | 0.09758 | 3 | 1 | |
68,200 | 3.61359 | 1.20139 | 1.12018 | 2.9318 | 75.47 | -0.2716 | 0.032 | 0.3036 | 1,118.2078 | 0.149451 | -401.956906 | -401.949236 | -401.948292 | -401.98887 | 30.564 | OC12CC(C1)C(C2)C#N | N#CC1CC2(O)CC1C2 | false | CCC1CC2(C)CC1C2 | C1CC2CC1C2 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
83,270 | 3.01314 | 1.20487 | 1.08558 | 1.2965 | 85.56 | -0.2378 | 0.0818 | 0.3196 | 1,264.8551 | 0.207017 | -388.285858 | -388.276839 | -388.275895 | -388.319419 | 35.06 | CC1C2CC(C)COC12 | CC1COC2C(C)C2C1 | false | CC1CCC2C(C)C2C1 | C1COC2CC2C1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
101,799 | 3.27694 | 0.74966 | 0.74643 | 1.2425 | 81.36 | -0.2496 | 0.0368 | 0.2864 | 1,702.8897 | 0.190964 | -441.489405 | -441.478159 | -441.477214 | -441.527176 | 38.849 | COC(C)COC(C)=N | COC(C)COC(C)=N | true | CCC(C)CCC(C)C | 131.175 | 35.8237 | 1.03507 | 3 | 1 | |
47,414 | 2.75492 | 1.64509 | 1.26787 | 4.0963 | 67.6 | -0.2457 | -0.0047 | 0.241 | 1,015.7253 | 0.137129 | -458.98805 | -458.980349 | -458.979405 | -459.020782 | 28.575 | O=C1OCCC11CCO1 | O=C1OCCC12CCO2 | false | CC1CCCC12CCC2 | O=C1OCCC12CCO2 | 128.127 | 28.876 | 0.0924 | 3 | 0 |
58,501 | 2.10552 | 1.43012 | 1.12678 | 3.8937 | 77.01 | -0.2492 | 0.0002 | 0.2494 | 1,191.4578 | 0.16796 | -440.282724 | -440.272586 | -440.271642 | -440.317583 | 36.973 | CC(O)C1(C)CN1C=O | CC(O)C1(C)CN1C=O | true | CCC1CC1(C)C(C)C | C1CN1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
111,889 | 2.72902 | 1.24207 | 0.95474 | 2.3356 | 81.16 | -0.2301 | 0.0136 | 0.2437 | 1,279.6735 | 0.171608 | -403.12769 | -403.118866 | -403.117922 | -403.161176 | 33.621 | CC1=CC(CO)C2NC12 | CC1=CC(CO)C2NC12 | true | CCC1CC(C)C2CC12 | C1=CC2NC2C1 | 125.171 | 35.0445 | -0.1048 | 2 | 2 |
55,659 | 2.52954 | 1.08494 | 0.78784 | 5.001 | 76.84 | -0.2457 | -0.0305 | 0.2152 | 1,414.5866 | 0.130536 | -421.819373 | -421.809064 | -421.80812 | -421.855751 | 35.494 | CC(=O)CC(C=O)C#C | C#CC(C=O)CC(C)=O | false | CCC(CC)CC(C)C | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
38,029 | 3.90061 | 1.49159 | 1.17396 | 2.2729 | 82.15 | -0.2158 | -0.0256 | 0.1902 | 1,037.0077 | 0.138349 | -384.688856 | -384.682152 | -384.681208 | -384.719954 | 27.136 | C1CC2=CC3OC3C2=C1 | C1=C2CCC=C2C2OC12 | false | C1CC2CC3CC3C2C1 | C1=C2CCC=C2C2OC12 | 120.151 | 34.061 | 1.414 | 1 | 0 |
74,978 | 2.66978 | 1.72954 | 1.7105 | 1.2353 | 68.63 | -0.2321 | 0.0236 | 0.2558 | 905.7331 | 0.139727 | -455.155197 | -455.148198 | -455.147254 | -455.186232 | 28.302 | NC1=NC2COC1OC2 | NC1=NC2COC1OC2 | true | CC1CC2CCC1CC2 | C1=NC2COC1OC2 | 128.131 | 31.1024 | -0.9013 | 4 | 1 |
88,656 | 3.46902 | 0.87815 | 0.80316 | 1.3481 | 86.78 | -0.2493 | 0.081 | 0.3303 | 1,543.6091 | 0.205385 | -388.264212 | -388.254644 | -388.2537 | -388.298914 | 36.618 | CC1CC(C1)C1CC1O | CC1CC(C2CC2O)C1 | false | CC1CC(C2CC2C)C1 | C1CC(C2CC2)C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
27,171 | 3.02684 | 1.44488 | 1.04084 | 0.5504 | 71.52 | -0.2074 | 0.0018 | 0.2092 | 1,109.22 | 0.126903 | -434.063536 | -434.055677 | -434.054733 | -434.09658 | 29.09 | NC1=C(OC=N1)C1CN1 | Nc1ncoc1C1CN1 | false | CC1CCCC1C1CC1 | c1ncc(C2CN2)o1 | 125.131 | 31.6591 | -0.0989 | 4 | 2 |
87,253 | 3.5576 | 1.02826 | 0.91941 | 2.4715 | 77.46 | -0.2297 | 0.0097 | 0.2394 | 1,337.0748 | 0.169806 | -440.277016 | -440.267581 | -440.266637 | -440.311318 | 35.336 | CC1CC1(O)COC=N | CC1CC1(O)COC=N | true | CCCCC1(C)CC1C | C1CC1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
41,983 | 2.445 | 2.07569 | 1.62537 | 0.2304 | 76.96 | -0.2207 | 0.0841 | 0.3048 | 927.4512 | 0.175044 | -403.132805 | -403.12588 | -403.124935 | -403.163939 | 28.502 | C1OC2CCCN3C1C23 | C1CC2OCC3C2N3C1 | false | C1CC2CCC3C(C1)C23 | C1CC2OCC3C2N3C1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
40,166 | 2.99353 | 1.56186 | 1.37643 | 1.3705 | 81.55 | -0.2345 | 0.0887 | 0.3232 | 1,036.2319 | 0.185118 | -387.062111 | -387.054806 | -387.053862 | -387.093438 | 30.742 | C1CC11COC2CC1C2 | C1C2CC1C1(CC1)CO2 | false | C1CC2(CC2)C2CC1C2 | C1C2CC1C1(CC1)CO2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
32,421 | 2.85708 | 1.22801 | 0.92419 | 0.5109 | 78.79 | -0.1734 | 0.0611 | 0.2345 | 1,286.6524 | 0.160006 | -419.240926 | -419.231411 | -419.230467 | -419.275219 | 35.655 | CCC1=CNC(O)=C1N | CCc1c[nH]c(O)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 36.2479 | 0.8649 | 2 | 3 |
15,865 | 2.56241 | 2.08445 | 1.35133 | 3.619 | 68.04 | -0.2763 | 0.0223 | 0.2986 | 937.8222 | 0.142086 | -363.871888 | -363.863753 | -363.862808 | -363.904289 | 30.183 | CC1CC(O)C1C#N | CC1CC(O)C1C#N | true | CCC1C(C)CC1C | C1CCC1 | 111.144 | 28.8908 | 0.52688 | 2 | 1 |
48,717 | 3.85057 | 1.32352 | 1.14694 | 2.6092 | 72.65 | -0.2533 | -0.0367 | 0.2166 | 1,068.1487 | 0.136213 | -421.81466 | -421.807376 | -421.806432 | -421.846366 | 28.69 | O=CC12CC3CC3C1O2 | O=CC12CC3CC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2CC2C2OC12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
53,121 | 4.35867 | 0.96222 | 0.92498 | 0.0796 | 87.91 | -0.2339 | 0.0529 | 0.2868 | 1,357.8049 | 0.159603 | -348.67997 | -348.671669 | -348.670725 | -348.71442 | 31.161 | CC#CC1C2C3CC1C23 | CC#CC1C2CC3C1C23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1C23 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
83,444 | 2.86891 | 1.20792 | 1.03664 | 1.2259 | 80.59 | -0.234 | 0.0483 | 0.2823 | 1,228.7154 | 0.157191 | -385.81619 | -385.807111 | -385.806166 | -385.850195 | 34.095 | CC1C2COC12CC#C | C#CCC12OCC1C2C | false | CCCC12CCC1C2C | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
13,070 | 3.47755 | 1.28323 | 1.07823 | 1.7392 | 76.75 | -0.2426 | 0.0461 | 0.2887 | 1,163.256 | 0.152818 | -347.772158 | -347.763305 | -347.762361 | -347.806535 | 31.632 | CC#CC1CCC1O | CC#CC1CCC1O | true | CCCC1CCC1C | C1CCC1 | 110.156 | 32.1808 | 0.7806 | 1 | 1 |
77,730 | 2.81203 | 1.65923 | 1.54187 | 1.3518 | 66.57 | -0.2254 | 0.0609 | 0.2863 | 934.7419 | 0.13611 | -458.892341 | -458.884908 | -458.883964 | -458.923805 | 29.462 | OC1C23CCC12OCO3 | OC1C23CCC12OCO3 | true | CC1C23CCCC12CC3 | C1OC23CCC2(C3)O1 | 128.127 | 27.7398 | -0.3634 | 3 | 1 |
51,077 | 3.03502 | 1.20379 | 1.01783 | 4.2791 | 66.68 | -0.2576 | -0.0339 | 0.2237 | 1,157.2213 | 0.109483 | -457.710065 | -457.701785 | -457.700841 | -457.744277 | 29.349 | O=CCC12CC(O1)C2=O | O=CCC12CC(O1)C2=O | true | CCCC12CC(C1)C2C | O=C1C2CC1O2 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
25,417 | 5.21516 | 1.0549 | 0.87742 | 5.2674 | 72.69 | -0.2615 | -0.0786 | 0.1829 | 1,197.5958 | 0.091089 | -452.821603 | -452.814486 | -452.813542 | -452.85364 | 25.974 | O=CC1=CNC(=O)N=C1 | O=Cc1cnc(=O)[nH]c1 | false | CCC1CCC(C)CC1 | O=c1nccc[nH]1 | 124.099 | 30.2452 | -0.4176 | 3 | 1 |
50,962 | 2.86333 | 0.86606 | 0.72622 | 3.1681 | 75.69 | -0.2505 | -0.0401 | 0.2103 | 1,521.6119 | 0.131323 | -421.807111 | -421.796961 | -421.796017 | -421.844145 | 34.502 | O=CCC(CC#C)C=O | C#CCC(C=O)CC=O | false | CCCC(CC)CCC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
133,127 | 2.54639 | 1.48811 | 0.94473 | 3.1048 | 70.32 | -0.2522 | -0.0243 | 0.2279 | 1,148.1061 | 0.113149 | -461.959463 | -461.951653 | -461.950708 | -461.992433 | 28.578 | OCC1=CC=NC=C1F | OCc1ccncc1F | false | CCC1CCCCC1C | c1ccncc1 | 127.118 | 30.1178 | 0.713 | 2 | 1 |
103,744 | 2.59456 | 1.10619 | 0.8927 | 4.1047 | 79.59 | -0.2321 | 0.0643 | 0.2964 | 1,380.6523 | 0.190965 | -441.447695 | -441.43642 | -441.435476 | -441.484217 | 40.411 | CC1(CO)NC1(C)CO | CC1(CO)NC1(C)CO | true | CCC1(C)CC1(C)CC | C1CN1 | 131.175 | 34.1173 | -0.9084 | 3 | 3 |
80,935 | 2.83664 | 1.44201 | 1.28806 | 3.3195 | 72.54 | -0.2353 | 0.0674 | 0.3027 | 1,047.9122 | 0.147309 | -438.991693 | -438.983504 | -438.98256 | -439.023826 | 32.49 | OC1C2CC1(O)C21CN1 | OC1C2CC1(O)C21CN1 | true | CC1C2CC1(C)C21CC1 | C1C2CC1C21CN1 | 127.143 | 29.7973 | -1.5461 | 3 | 3 |
104,347 | 2.55682 | 1.42784 | 1.3566 | 2.4445 | 75.5 | -0.2461 | 0.0306 | 0.2767 | 1,092.228 | 0.170711 | -440.303914 | -440.294932 | -440.293988 | -440.337332 | 33.854 | COC1(C)CCN=CO1 | COC1(C)CCN=CO1 | true | CCC1(C)CCCCC1 | C1=NCCCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
82,063 | 2.88508 | 1.51722 | 1.30145 | 1.1658 | 67.13 | -0.2336 | 0.0579 | 0.2915 | 1,013.6415 | 0.135393 | -458.894624 | -458.886894 | -458.885949 | -458.927134 | 29.542 | OC1C2OC2C11CCO1 | OC1C2OC2C12CCO2 | false | CC1C2CC2C12CCC2 | C1CC2(CC3OC32)O1 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
113,671 | 2.57516 | 0.95477 | 0.85769 | 1.8235 | 79.72 | -0.2456 | -0.0225 | 0.2232 | 1,499.9596 | 0.179204 | -424.23333 | -424.222838 | -424.221894 | -424.270176 | 36.896 | CCC1OC1C(=O)CC | CCC(=O)C1OC1CC | false | CCC(C)C1CC1CC | C1CO1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
67,719 | 3.66859 | 1.8201 | 1.59828 | 0.5345 | 81.54 | -0.2081 | -0.0307 | 0.1775 | 893.8745 | 0.148409 | -364.699522 | -364.692801 | -364.691856 | -364.730027 | 28.459 | CC12C=C3CC4C3C1N24 | CC12C=C3CC4C3C1N42 | false | CC12CC3CC4C3C1C42 | C1=C2CC3C2C2C1N32 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
83,112 | 2.63306 | 1.57799 | 1.24694 | 1.2132 | 83.4 | -0.2145 | -0.0286 | 0.1859 | 1,063.191 | 0.160907 | -385.879775 | -385.87171 | -385.870766 | -385.912622 | 31.432 | OC1C2CC=CC=CC12 | OC1C2C=CC=CCC12 | false | CC1C2CCCCCC12 | C1=CCC2CC2C=C1 | 122.167 | 35.8838 | 1.1094 | 1 | 1 |
126,957 | 3.07125 | 1.05077 | 0.79597 | 1.4943 | 83.48 | -0.1868 | 0.0417 | 0.2285 | 1,466.372 | 0.17182 | -399.355923 | -399.346239 | -399.345294 | -399.390854 | 35.083 | CCNC1=NNC=C1C | CCNc1n[nH]cc1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.175 | 37.4884 | 1.14992 | 2 | 2 |
73,173 | 2.47636 | 1.49328 | 1.35047 | 5.7207 | 72.49 | -0.2419 | 0.0019 | 0.2438 | 1,039.419 | 0.135857 | -417.969699 | -417.96149 | -417.960546 | -418.002513 | 30.79 | CC12NCC1OC2C#N | CC12NCC1OC2C#N | true | CCC1CC2CCC12C | C1OC2CNC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
101,835 | 4.63013 | 0.57575 | 0.55268 | 1.7065 | 90.28 | -0.2617 | 0.0843 | 0.346 | 2,115.2788 | 0.227022 | -389.480421 | -389.469375 | -389.468431 | -389.517867 | 39.703 | CCC(C)CCC1CO1 | CCC(C)CCC1CO1 | true | CCC(C)CCC1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
58,633 | 2.45851 | 1.27164 | 1.07514 | 2.3044 | 81.52 | -0.2399 | 0.0715 | 0.3115 | 1,259.4173 | 0.193253 | -404.300197 | -404.290541 | -404.289597 | -404.334822 | 36.396 | CC(C)C1(CN1)C1CO1 | CC(C)C1(C2CO2)CN1 | false | CC(C)C1(C2CC2)CC1 | C1NC1C1CO1 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
80,412 | 2.50531 | 1.73131 | 1.27449 | 1.7535 | 78.58 | -0.2144 | -0.0107 | 0.2037 | 1,065.3756 | 0.171247 | -403.140935 | -403.132442 | -403.131498 | -403.173621 | 32.879 | CC1N2CC(C)(C2)C1=O | CC1C(=O)C2(C)CN1C2 | false | CC1C2CC(C)(C2)C1C | O=C1CN2CC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
7,263 | 4.50511 | 1.1289 | 0.95657 | 1.6336 | 65.99 | -0.267 | -0.0293 | 0.2377 | 1,189.9657 | 0.129793 | -417.098275 | -417.089532 | -417.088588 | -417.132091 | 30.881 | CC(O)C(=O)NC=N | CC(O)C(=O)NC=N | true | CCCC(C)C(C)C | 116.12 | 28.6072 | -0.90953 | 3 | 3 | |
4,166 | 2.42511 | 1.68961 | 1.0959 | 0.8239 | 75.58 | -0.2298 | 0.0184 | 0.2482 | 1,127.4889 | 0.164357 | -365.014603 | -365.005687 | -365.004743 | -365.04839 | 32.849 | CCC(=NO)C1CC1 | CCC(=NO)C1CC1 | true | CCC(CC)C1CC1 | C1CC1 | 113.16 | 32.2365 | 1.6366 | 2 | 1 |
130,488 | 4.018 | 1.79431 | 1.24039 | 2.5897 | 71.3 | -0.2512 | -0.1014 | 0.1498 | 889.9147 | 0.08048 | -431.656775 | -431.651042 | -431.650098 | -431.686847 | 22.541 | O1C=NC2=CC=NC2=N1 | c1cc2nconc-2n1 | false | C1CCC2CCCC2C1 | c1cc2nconc-2n1 | 121.099 | 28.715 | 0.5694 | 4 | 0 |
78,208 | 2.26408 | 1.54851 | 1.3537 | 2.4844 | 76.12 | -0.2321 | -0.0161 | 0.216 | 1,073.9983 | 0.157059 | -423.015712 | -423.006523 | -423.005578 | -423.049074 | 34.898 | CC1C2C1C(C)(O)C2=O | CC1C2C(=O)C(C)(O)C12 | false | CC1C2C(C)C(C)(C)C12 | O=C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
62,971 | 2.19625 | 1.59803 | 1.27022 | 4.2518 | 82.56 | -0.2777 | 0.0286 | 0.3064 | 1,103.2946 | 0.170523 | -366.009042 | -366.000203 | -365.999259 | -366.042017 | 34.282 | CC1(C)C2CC2C1C#N | CC1(C)C(C#N)C2CC21 | false | CCC1C2CC2C1(C)C | C1CC2CC12 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
50,153 | 5.23399 | 1.00166 | 0.90626 | 3.6069 | 78.84 | -0.2322 | -0.0229 | 0.2092 | 1,270.907 | 0.137064 | -418.032014 | -418.024111 | -418.023166 | -418.065055 | 29.384 | O=CN1CC2(CC2)N=C1 | O=CN1C=NC2(CC2)C1 | false | CCC1CCC2(CC2)C1 | C1=NC2(CC2)CN1 | 124.143 | 33.227 | 0.0193 | 2 | 0 |
29,106 | 3.15426 | 1.45866 | 1.00013 | 5.5816 | 69.5 | -0.2088 | -0.0448 | 0.164 | 1,094.5369 | 0.102601 | -470.044204 | -470.036406 | -470.035462 | -470.076513 | 29.555 | NC1=COC(=O)C(=N)N1 | N=c1[nH]c(N)coc1=O | false | CC1CCC(C)C(C)C1 | N=c1[nH]ccoc1=O | 127.103 | 29.5958 | -0.97043 | 4 | 3 |
102,797 | 1.5634 | 1.16293 | 0.78911 | 2.1297 | 79.33 | -0.1538 | -0.0017 | 0.1521 | 1,476.5951 | 0.131484 | -492.272025 | -492.260568 | -492.259624 | -492.311349 | 37.389 | OCC(NC=[NH2+])C([O-])=O | [NH2+]=CNC(CO)C(=O)[O-] | false | CCCC(CC)C(C)C | 132.119 | 27.0059 | -4.5258 | 3 | 3 | |
94,861 | 2.75551 | 1.76251 | 1.36582 | 1.715 | 82.09 | -0.2301 | 0.0789 | 0.309 | 1,027.5756 | 0.184096 | -387.024214 | -387.016656 | -387.015712 | -387.055782 | 31.363 | CC1CCC23CC(O2)C13 | CC1CCC23CC(O2)C13 | true | CC1CCC23CC(C2)C13 | C1CC2C3CC2(C1)O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
65,845 | 2.79331 | 1.32533 | 1.22928 | 5.2252 | 62.13 | -0.3124 | -0.0131 | 0.2993 | 1,050.4398 | 0.100464 | -473.88259 | -473.874592 | -473.873648 | -473.91562 | 28.608 | CC1(COC(=O)O1)C#N | CC1(C#N)COC(=O)O1 | false | CCC1(C)CCC(C)C1 | O=C1OCCO1 | 127.099 | 26.451 | 0.43548 | 4 | 0 |
83,413 | 2.74893 | 1.41511 | 1.17847 | 5.1509 | 65.25 | -0.2448 | -0.0077 | 0.2371 | 1,067.7125 | 0.124546 | -475.002975 | -474.994846 | -474.993902 | -475.035824 | 30.52 | [NH3+]C1C2COC12C([O-])=O | [NH3+]C1C2COC12C(=O)[O-] | false | CC(C)C12CCC1C2C | C1OC2CC12 | 129.115 | 23.8561 | -3.2544 | 3 | 1 |
87,128 | 2.07126 | 1.47307 | 1.29909 | 1.5651 | 84.67 | -0.2285 | 0.0832 | 0.3118 | 1,170.8472 | 0.20361 | -388.263062 | -388.252972 | -388.252027 | -388.297318 | 39.177 | CC1(CC1)C1(C)CC1O | CC1(C2(C)CC2O)CC1 | false | CC1CC1(C)C1(C)CC1 | C1CC1C1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
105,545 | 2.51371 | 1.43833 | 1.12356 | 2.8309 | 70.41 | -0.2513 | 0.0659 | 0.3172 | 1,134.5036 | 0.158466 | -460.113355 | -460.104544 | -460.1036 | -460.147216 | 32.565 | OCC1(CCO1)C1CO1 | OCC1(C2CO2)CCO1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CO2)O1 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
101,937 | 1.95489 | 1.60488 | 1.03752 | 1.9385 | 72.54 | -0.2407 | 0.0268 | 0.2675 | 1,188.3955 | 0.159577 | -456.34065 | -456.331439 | -456.330494 | -456.374979 | 34.282 | NC(=O)C(CO)N1CC1 | NC(=O)C(CO)N1CC1 | true | CCC(C(C)C)C1CC1 | C1CN1 | 130.147 | 31.6412 | -1.8518 | 3 | 2 |
69,272 | 2.66921 | 1.61744 | 1.21072 | 5.4398 | 72.27 | -0.2558 | 0.0113 | 0.2671 | 1,058.8041 | 0.148298 | -439.104128 | -439.096113 | -439.095169 | -439.136741 | 30.677 | CC12CN1C(=O)OCC2 | CC12CCOC(=O)N1C2 | false | CC1CCCC2(C)CC12 | O=C1OCCC2CN12 | 127.143 | 31.076 | 0.601 | 2 | 0 |
89,168 | 2.72787 | 1.21769 | 0.97424 | 3.8617 | 82.41 | -0.2346 | 0.0072 | 0.2417 | 1,283.7517 | 0.169381 | -403.136173 | -403.126994 | -403.126049 | -403.169955 | 34.286 | CC1CC2(C)C1N2C=O | CC1CC2(C)C1N2C=O | true | CCC1C2C(C)CC12C | C1CC2NC12 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
26,479 | 3.6413 | 1.25652 | 1.03662 | 3.9271 | 78.31 | -0.2103 | 0.0341 | 0.2444 | 1,165.2658 | 0.150211 | -398.147146 | -398.139199 | -398.138255 | -398.179848 | 30.512 | CC1(CN1)C1=CN=CN1 | CC1(c2cnc[nH]2)CN1 | false | CC1(C2CCCC2)CC1 | c1ncc(C2CN2)[nH]1 | 123.159 | 33.9424 | 0.2281 | 2 | 2 |
114,054 | 2.6458 | 1.18545 | 0.98833 | 2.9078 | 79.27 | -0.2373 | 0.0726 | 0.3099 | 1,295.7381 | 0.17976 | -424.19914 | -424.189238 | -424.188294 | -424.233573 | 36.886 | CC12CC(CO)C1(C)O2 | CC12CC(CO)C1(C)O2 | true | CCC1CC2(C)CC12C | C1CC2OC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
51,917 | 7.13117 | 0.49684 | 0.47846 | 4.8892 | 78.82 | -0.2719 | -0.0383 | 0.2336 | 2,138.6892 | 0.123881 | -434.111284 | -434.101905 | -434.100961 | -434.147047 | 31.8 | O=CNC=NCCC#N | N#CCCN=CNC=O | false | CCCCCCCCC | 125.131 | 32.7887 | -0.32562 | 3 | 1 | |
16,045 | 3.51924 | 1.7285 | 1.43639 | 1.8572 | 72.65 | -0.2319 | 0.0356 | 0.2675 | 906.6655 | 0.129568 | -346.537451 | -346.529789 | -346.528845 | -346.568962 | 29.56 | OC1C2CCC12C#C | C#CC12CCC1C2O | false | CCC12CCC1C2C | C1CC2CC12 | 108.14 | 29.9968 | 0.3905 | 1 | 1 |
80,852 | 2.60612 | 1.57025 | 1.25438 | 1.8276 | 83.44 | -0.2215 | 0.0139 | 0.2353 | 1,117.7508 | 0.180867 | -387.064012 | -387.054991 | -387.054047 | -387.096921 | 35.293 | CC1C2OC1(C)C(C)=C2 | CC1=CC2OC1(C)C2C | false | CC1CC2CC1(C)C2C | C1=CC2CC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
47,424 | 2.91308 | 1.41925 | 1.09008 | 3.1823 | 69.24 | -0.2471 | 0.0138 | 0.261 | 1,109.8858 | 0.13779 | -455.122102 | -455.114242 | -455.113298 | -455.155195 | 28.893 | N=C1OCOC1C1CN1 | N=C1OCOC1C1CN1 | true | CC1CCCC1C1CC1 | N=C1OCOC1C1CN1 | 128.131 | 30.3424 | -0.69163 | 4 | 2 |
68,733 | 2.41555 | 1.65833 | 1.33743 | 1.5599 | 80.1 | -0.2193 | 0.0399 | 0.2592 | 1,018.7576 | 0.134793 | -384.609187 | -384.601165 | -384.600221 | -384.641316 | 32.098 | OC12CC1(C#C)C1CC21 | C#CC12CC1(O)C1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1CC21 | 120.151 | 32.4298 | 0.3905 | 1 | 1 |
98,946 | 4.38945 | 0.81463 | 0.69007 | 4.9926 | 72.95 | -0.2667 | -0.0662 | 0.2005 | 1,524.42 | 0.110805 | -453.936862 | -453.927567 | -453.926623 | -453.971676 | 32.863 | OCC(=N)NC(=O)C#C | C#CC(=O)NC(=N)CO | false | CCC(C)CC(C)CC | 126.115 | 31.7882 | -1.29463 | 3 | 3 | |
93,808 | 2.90897 | 1.37347 | 1.00229 | 2.679 | 68.31 | -0.2519 | 0.0072 | 0.259 | 1,182.2928 | 0.148 | -476.257101 | -476.24822 | -476.247275 | -476.290801 | 32.547 | CC1OCC(N)C(=O)O1 | CC1OCC(N)C(=O)O1 | true | CC1CCC(C)C(C)C1 | O=C1CCOCO1 | 131.131 | 29.4814 | -0.7669 | 4 | 1 |
16,627 | 3.10028 | 2.35512 | 1.55712 | 4.0969 | 63.39 | -0.2678 | 0.0088 | 0.2766 | 826.328 | 0.131371 | -383.774206 | -383.76731 | -383.766366 | -383.805221 | 26.53 | CC1C2CC2OC1=O | CC1C(=O)OC2CC21 | false | CC1CC2CC2C1C | O=C1CC2CC2O1 | 112.128 | 27.151 | 0.5678 | 2 | 0 |
62,945 | 1.89708 | 1.86025 | 1.51878 | 1.4077 | 74.26 | -0.2331 | 0.0596 | 0.2928 | 1,027.5025 | 0.168753 | -440.242471 | -440.233268 | -440.232323 | -440.275274 | 36.616 | CC1(O)C2NC2C1(C)O | CC1(O)C2NC2C1(C)O | true | CC1(C)C2CC2C1(C)C | C1CC2NC12 | 129.159 | 31.9593 | -1.1576 | 3 | 3 |
52,483 | 5.02805 | 0.5543 | 0.52144 | 0.4305 | 107.81 | -0.2148 | -0.0008 | 0.214 | 2,161.0686 | 0.157184 | -348.710475 | -348.700131 | -348.699187 | -348.749107 | 36.026 | CC#CC#CC1CC1C | CC#CC#CC1CC1C | true | CCCCCC1CC1C | C1CC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
51,523 | 4.33927 | 0.8546 | 0.75729 | 5.5688 | 74.42 | -0.2543 | -0.0478 | 0.2065 | 1,441.0875 | 0.135663 | -418.001968 | -417.993124 | -417.99218 | -418.036626 | 31.167 | O=CCC1CC(N1)C#N | N#CC1CC(CC=O)N1 | false | CCCC1CC(CC)C1 | C1CNC1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
100,295 | 1.78556 | 1.39062 | 1.06409 | 1.0069 | 91.76 | -0.2449 | 0.0745 | 0.3195 | 1,380.8121 | 0.2485 | -390.695049 | -390.682997 | -390.682053 | -390.731635 | 44.863 | CCC(C)(OC)C(C)C | CCC(C)(OC)C(C)C | true | CCC(C)(CC)C(C)C | 130.231 | 40.543 | 2.4575 | 1 | 0 | |
61,567 | 3.52706 | 0.94663 | 0.80247 | 2.4088 | 73.47 | -0.2315 | 0.0616 | 0.2931 | 1,426.8905 | 0.158721 | -456.35347 | -456.343656 | -456.342712 | -456.38931 | 34.854 | CN(CC1CO1)C(N)=O | CN(CC1CO1)C(N)=O | true | CC(C)C(C)CC1CC1 | C1CO1 | 130.147 | 31.9534 | -0.6043 | 2 | 1 |
107,770 | 2.75663 | 1.63647 | 1.27313 | 4.1593 | 74.49 | -0.243 | 0.0044 | 0.2474 | 1,037.0072 | 0.147583 | -401.914311 | -401.90636 | -401.905416 | -401.946893 | 30.428 | CCC12CC3C1N3C2=O | CCC12CC3C1N3C2=O | true | CCC12CC3C(C1C)C32 | O=C1C2CC3C2N13 | 123.155 | 31.763 | 0.3795 | 1 | 0 |
48,165 | 5.43401 | 0.67064 | 0.61088 | 3.0273 | 73.42 | -0.2417 | -0.0702 | 0.1715 | 1,736.2405 | 0.134713 | -455.125203 | -455.115913 | -455.114968 | -455.160977 | 32.251 | N=C(NCC1CO1)C=O | N=C(C=O)NCC1CO1 | false | CCC(C)CCC1CC1 | C1CO1 | 128.131 | 31.5334 | -0.84903 | 3 | 2 |
70,781 | 3.89164 | 1.33018 | 1.13467 | 1.2862 | 80.46 | -0.2462 | 0.0408 | 0.2871 | 1,074.8589 | 0.134666 | -384.583074 | -384.575263 | -384.574319 | -384.614897 | 31.412 | OC12CC3(C#C)C1CC23 | C#CC12CC3(O)C1CC32 | false | CCC12CC3(C)C1CC32 | C1C2C3CC2C13 | 120.151 | 32.4298 | 0.3905 | 1 | 1 |
96,670 | 2.96225 | 0.94219 | 0.89532 | 2.295 | 79.34 | -0.2329 | 0.0238 | 0.2567 | 1,441.9895 | 0.16733 | -440.263263 | -440.252649 | -440.251705 | -440.300689 | 37.041 | CN=C(C)OC1CC1O | CN=C(C)OC1CC1O | true | CCC(C)CC1CC1C | C1CC1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
20,606 | 3.31584 | 2.06664 | 1.28497 | 2.7712 | 60.69 | -0.2099 | 0.0259 | 0.2358 | 890.3838 | 0.107129 | -415.864254 | -415.85637 | -415.855426 | -415.896576 | 28.539 | CC1=C(N)ON=C1O | Cc1c(O)noc1N | false | CC1CCC(C)C1C | c1cnoc1 | 114.104 | 27.3172 | 0.27082 | 4 | 2 |
127,111 | 4.0531 | 1.12572 | 0.89243 | 2.8019 | 73.56 | -0.2082 | 0.0308 | 0.239 | 1,281.0297 | 0.136559 | -451.333909 | -451.324704 | -451.32376 | -451.368188 | 32.576 | CN(C)C1=NC(N)=NO1 | CN(C)c1nc(N)no1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 128.135 | 33.0374 | -0.2822 | 5 | 1 |
23,126 | 2.58479 | 1.22204 | 0.88071 | 2.4043 | 83.88 | -0.1854 | -0.0107 | 0.1747 | 1,330.1456 | 0.159375 | -419.183735 | -419.174621 | -419.173677 | -419.217606 | 34.192 | CCC1NC=CC1=NO | CCC1NC=CC1=NO | true | CCC1CCCC1CC | N=C1C=CNC1 | 126.159 | 35.5762 | 0.7121 | 3 | 2 |
46,206 | 2.95883 | 1.53424 | 1.21471 | 2.7542 | 80.72 | -0.2261 | -0.0174 | 0.2087 | 1,075.0925 | 0.159573 | -385.870733 | -385.862841 | -385.861896 | -385.903385 | 30.614 | O=C1CCC11C2CCC12 | O=C1CCC12C1CCC12 | false | CC1CCC12C1CCC12 | O=C1CCC12C1CCC12 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
38,674 | 3.12478 | 1.84062 | 1.3505 | 2.2513 | 72.63 | -0.2361 | 0.0227 | 0.2588 | 938.8103 | 0.139005 | -417.968121 | -417.96137 | -417.960426 | -417.999204 | 26.933 | C1N2CC3N=COCC123 | C1=NC2CN3CC23CO1 | false | C1CCC23CC2CC3C1 | C1=NC2CN3CC23CO1 | 124.143 | 32.536 | -0.5185 | 3 | 0 |
113,720 | 2.5624 | 1.06669 | 0.87009 | 4.3797 | 82.86 | -0.2572 | 0.0233 | 0.2806 | 1,422.4349 | 0.182377 | -383.263543 | -383.253371 | -383.252427 | -383.299221 | 36.924 | CCC1CC1C(N)C#N | CCC1CC1C(N)C#N | true | CCC(C)C1CC1CC | C1CC1 | 124.187 | 35.4764 | 0.88338 | 2 | 1 |
124,344 | 2.82805 | 1.63825 | 1.04398 | 5.9753 | 71.04 | -0.218 | -0.0187 | 0.1993 | 1,078.1746 | 0.112819 | -450.160646 | -450.152371 | -450.151427 | -450.193852 | 30.051 | CC(=O)N1N=CNC1=N | CC(=O)n1nc[nH]c1=N | false | CC(C)C1CCCC1C | N=c1[nH]cn[nH]1 | 126.119 | 28.7329 | -0.64923 | 4 | 2 |
45,394 | 2.19207 | 1.74075 | 1.27961 | 4.6995 | 71 | -0.2555 | -0.0492 | 0.2063 | 1,007.2976 | 0.112955 | -416.793336 | -416.785595 | -416.78465 | -416.82599 | 28.674 | O=C1CC2NCC12C#N | N#CC12CNC1CC2=O | false | CCC12CCC1CC2C | O=C1CC2NCC12 | 122.127 | 29.4607 | -0.55902 | 3 | 1 |
61,011 | 2.73541 | 1.25098 | 0.96191 | 3.6244 | 78.89 | -0.2376 | -0.0197 | 0.2179 | 1,258.4287 | 0.16985 | -403.108916 | -403.099872 | -403.098928 | -403.143401 | 33.272 | CC(C=O)C1CC2CN12 | CC(C=O)C1CC2CN21 | false | CCC(C)C1CC2CC21 | C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
82,645 | 2.35512 | 1.72221 | 1.32925 | 0.9018 | 74.85 | -0.2225 | 0.0668 | 0.2893 | 1,046.7925 | 0.157624 | -422.959573 | -422.95095 | -422.950006 | -422.992192 | 33.438 | CC1C2OC3C1(C)C23O | CC1C2OC3C1(C)C23O | true | CC1C2CC3C1(C)C23C | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
30,166 | 3.82569 | 1.35972 | 1.13528 | 3.5994 | 78.21 | -0.1732 | 0.0344 | 0.2076 | 1,095.937 | 0.151558 | -398.160763 | -398.153235 | -398.152291 | -398.192735 | 29.571 | CC1CC2=C(N1)N=CN2 | CC1Cc2[nH]cnc2N1 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)CCN2 | 123.159 | 35.3764 | 0.7662 | 2 | 2 |
79,086 | 3.12205 | 1.80577 | 1.32681 | 1.9189 | 76.49 | -0.2004 | -0.0046 | 0.1958 | 971.606 | 0.146927 | -401.854494 | -401.846875 | -401.845931 | -401.885901 | 31.105 | CN1C2C3C=CC2(O)C13 | CN1C2C3C=CC2(O)C31 | false | CC1C2C3CCC2(C)C13 | C1=CC2C3NC2C13 | 123.155 | 32.9188 | -0.4003 | 2 | 1 |
110,730 | 2.3521 | 1.43268 | 1.13871 | 2.8078 | 75.85 | -0.2278 | 0.0099 | 0.2377 | 1,140.1734 | 0.159157 | -423.009271 | -423.000705 | -422.999761 | -423.042318 | 33.35 | OCC1C2C=CCC12O | OCC1C2C=CCC21O | false | CCC1C2CCCC12C | C1=CC2CC2C1 | 126.155 | 32.7726 | -0.0843 | 2 | 2 |
33,256 | 5.32066 | 0.78742 | 0.71814 | 3.3585 | 75.12 | -0.1959 | 0.0459 | 0.2418 | 1,549.3172 | 0.14843 | -439.100547 | -439.091773 | -439.090829 | -439.134889 | 32.445 | OCCOC1=CNC=C1 | OCCOc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 127.143 | 33.3735 | 0.3858 | 2 | 2 |
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