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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
31,372 | 3.98618 | 1.16133 | 0.90461 | 9.0953 | 72.16 | -0.2257 | -0.0188 | 0.2069 | 1,215.898 | 0.113514 | -453.987937 | -453.979822 | -453.978877 | -454.021715 | 29.176 | COC1=CC(=O)N=CN1 | COc1cc(=O)nc[nH]1 | false | CCC1CCCC(C)C1 | O=c1cc[nH]cn1 | 126.115 | 31.4097 | -0.2215 | 3 | 1 |
59,722 | 2.21999 | 1.39219 | 1.08846 | 1.6341 | 87.88 | -0.2244 | 0.0243 | 0.2487 | 1,268.3658 | 0.204423 | -388.311686 | -388.301638 | -388.300694 | -388.346446 | 37.37 | CC(C)C1OCC=C1C | CC1=CCOC1C(C)C | false | CC(C)C1CCCC1C | C1=CCOC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
98,497 | 2.80626 | 1.23909 | 0.97053 | 2.4104 | 72.93 | -0.2507 | 0.0029 | 0.2536 | 1,227.5297 | 0.121619 | -437.854003 | -437.844535 | -437.84359 | -437.888753 | 33.568 | CNC(=O)C1(CO1)C#C | C#CC1(C(=O)NC)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 125.127 | 31.5827 | -0.8654 | 2 | 1 |
122,501 | 4.4103 | 0.61275 | 0.56766 | 3.1245 | 75.07 | -0.2612 | -0.0422 | 0.219 | 1,930.6276 | 0.155801 | -460.133116 | -460.123026 | -460.122082 | -460.169871 | 34.315 | COCCC1OC1C=O | COCCC1OC1C=O | true | CCCCC1CC1CC | C1CO1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
3,816 | 9.51511 | 1.94715 | 1.61638 | 4.6749 | 54.69 | -0.2677 | -0.0244 | 0.2433 | 680.2682 | 0.070251 | -318.393987 | -318.388668 | -318.387723 | -318.423148 | 19.092 | N#CC1=CNN=C1 | N#Cc1cn[nH]c1 | false | CCC1CCCC1 | c1cn[nH]c1 | 93.089 | 23.3027 | 0.28138 | 2 | 1 |
61,977 | 3.95165 | 0.76188 | 0.66926 | 4.7565 | 70.17 | -0.2715 | -0.0029 | 0.2686 | 1,622.2351 | 0.133969 | -455.183841 | -455.173562 | -455.172618 | -455.221161 | 34.585 | CC(=O)OCC(N)C#N | CC(=O)OCC(N)C#N | true | CCC(C)CCC(C)C | 128.131 | 30.2214 | -0.59962 | 4 | 1 | |
3,770 | 4.11214 | 3.44393 | 1.8967 | 4.5328 | 51.95 | -0.2333 | 0.0149 | 0.2482 | 626.6552 | 0.091046 | -356.687774 | -356.68132 | -356.680376 | -356.718237 | 22.537 | CN1N=NC=C1O | Cn1nncc1O | false | CC1CCCC1C | c1c[nH]nn1 | 99.093 | 22.6678 | -0.4793 | 4 | 1 |
97,379 | 2.73525 | 0.85296 | 0.67886 | 1.5192 | 78.34 | -0.2551 | -0.0531 | 0.2021 | 1,622.5012 | 0.119012 | -437.836 | -437.825739 | -437.824795 | -437.873262 | 34.376 | CN=COC(C=O)C#C | C#CC(C=O)OC=NC | false | CCCCC(CC)CC | 125.127 | 34.186 | -0.1382 | 3 | 0 | |
22,921 | 2.81179 | 1.30675 | 1.11471 | 1.0519 | 79.45 | -0.2211 | 0.0004 | 0.2215 | 1,165.8318 | 0.158335 | -419.123415 | -419.114661 | -419.113717 | -419.156912 | 33.218 | CC12CCN1CC2=NO | CC12CCN1CC2=NO | true | CCC1CC2CCC12C | N=C1CN2CCC12 | 126.159 | 33.8165 | 0.2946 | 3 | 1 |
87,505 | 2.99495 | 1.39234 | 1.13599 | 0.822 | 72.63 | -0.2443 | 0.0695 | 0.3138 | 1,093.7244 | 0.147541 | -438.974768 | -438.966775 | -438.965831 | -439.007048 | 31.698 | OC1CC11C2NC1C2O | OC1C2NC1C21CC1O | false | CC1C2CC1C21CC1C | C1C2NC1C21CC1 | 127.143 | 29.7753 | -1.5477 | 3 | 3 |
54,036 | 2.33467 | 1.35196 | 0.90933 | 0.9414 | 65.94 | -0.2585 | -0.0488 | 0.2096 | 1,227.044 | 0.122282 | -475.036948 | -475.027914 | -475.026969 | -475.071905 | 31.931 | NC(=O)C(C=O)C1CO1 | NC(=O)C(C=O)C1CO1 | true | CCC(C(C)C)C1CC1 | C1CO1 | 129.115 | 28.4884 | -1.3144 | 3 | 1 |
65,443 | 3.22764 | 0.90773 | 0.88887 | 1.9614 | 71.86 | -0.2893 | -0.0179 | 0.2715 | 1,344.6849 | 0.121904 | -437.906016 | -437.896716 | -437.895771 | -437.941293 | 32.25 | CC1(CC1OC=O)C#N | CC1(C#N)CC1OC=O | false | CCCC1CC1(C)CC | C1CC1 | 125.127 | 29.274 | 0.46158 | 3 | 0 |
76,219 | 2.56272 | 1.49897 | 1.16646 | 1.3403 | 84.28 | -0.2229 | 0.0168 | 0.2396 | 1,157.0042 | 0.181794 | -387.097526 | -387.088333 | -387.087389 | -387.130735 | 35.7 | CC1=CC2CC2(C)C1O | CC1=CC2CC2(C)C1O | true | CC1CC2CC2(C)C1C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
71,689 | 2.75725 | 2.28481 | 1.69832 | 2.5313 | 73.34 | -0.2222 | 0.0692 | 0.2915 | 845.7647 | 0.150303 | -401.877955 | -401.871625 | -401.87068 | -401.908145 | 27.294 | OC12CC3C4C1CN4C23 | OC12CC3C4C1CN4C32 | false | CC12CC3C4C(CC41)C32 | C1C2C3CN4C2C1C34 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
41,697 | 2.9555 | 1.74581 | 1.47965 | 1.626 | 80.4 | -0.2386 | 0.0856 | 0.3241 | 976.5987 | 0.186758 | -387.074334 | -387.067528 | -387.066584 | -387.105192 | 28.856 | C1OC2CC3CC(C3)C12 | C1C2CC1C1COC1C2 | false | C1CC2C1CC1CC2C1 | C1C2CC1C1COC1C2 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
69,271 | 2.58465 | 1.68905 | 1.21017 | 4.6887 | 75.81 | -0.2392 | 0.0457 | 0.2848 | 1,063.7767 | 0.161363 | -419.237095 | -419.228999 | -419.228054 | -419.269388 | 31.732 | CC12CN1C(=O)NCC2 | CC12CCNC(=O)N1C2 | false | CC1CCCC2(C)CC12 | O=C1NCCC2CN12 | 126.159 | 33.1267 | 0.174 | 1 | 1 |
43,495 | 2.38419 | 1.94803 | 1.18649 | 1.9995 | 62.37 | -0.2579 | -0.035 | 0.223 | 972.4318 | 0.10295 | -473.872931 | -473.866001 | -473.865057 | -473.904797 | 25.775 | O=C1NC(=O)C2OCC12 | O=C1NC(=O)C2OCC12 | true | CC1CC(C)C2CCC12 | O=C1NC(=O)C2OCC12 | 127.099 | 26.3797 | -1.3422 | 3 | 1 |
64,469 | 2.63222 | 1.48686 | 1.22539 | 1.3041 | 76.52 | -0.2439 | 0.0158 | 0.2597 | 1,107.1237 | 0.171233 | -440.292579 | -440.283861 | -440.282917 | -440.325612 | 33.543 | CC1(C)COCOC=N1 | CC1(C)COCOC=N1 | true | CC1(C)CCCCCC1 | C1=NCCOCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
60,965 | 3.29617 | 0.92483 | 0.79264 | 1.9336 | 76.79 | -0.2362 | -0.0279 | 0.2083 | 1,454.7528 | 0.168532 | -440.260285 | -440.250539 | -440.249595 | -440.29569 | 35.132 | CC(C=O)N1CC(O)C1 | CC(C=O)N1CC(O)C1 | true | CCC(C)C1CC(C)C1 | C1CNC1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
28,248 | 4.51422 | 1.17117 | 0.94916 | 0.8305 | 79.68 | -0.1696 | 0.0651 | 0.2347 | 1,215.2088 | 0.150392 | -401.992381 | -401.984454 | -401.98351 | -402.024567 | 30.789 | OC1=CC2=C(CCC2)N1 | Oc1cc2c([nH]1)CCC2 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)CCC2 | 123.155 | 34.4825 | 1.209 | 1 | 2 |
123,202 | 2.04209 | 1.26568 | 0.88594 | 3.1581 | 76.04 | -0.2618 | 0.0189 | 0.2807 | 1,367.1819 | 0.168696 | -440.276416 | -440.265992 | -440.265048 | -440.312964 | 35.857 | CCOCCOCC#N | CCOCCOCC#N | true | CCCCCCCCC | 129.159 | 32.925 | 0.56308 | 3 | 0 | |
52,492 | 7.11703 | 0.48755 | 0.46478 | 3.1997 | 93.7 | -0.2268 | -0.0022 | 0.2245 | 2,301.3828 | 0.121425 | -400.742202 | -400.731473 | -400.730528 | -400.782817 | 35.445 | CC#CC#CCC(N)=O | CC#CC#CCC(N)=O | true | CCCCCCC(C)C | 121.139 | 35.0374 | -0.1115 | 1 | 1 | |
82,029 | 2.6032 | 1.41138 | 1.22925 | 2.4382 | 76.24 | -0.2617 | -0.0353 | 0.2264 | 1,103.5103 | 0.157787 | -423.011223 | -423.002472 | -423.001528 | -423.044435 | 33.446 | CC1C2CC2C1(O)C=O | CC1C2CC2C1(O)C=O | true | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
36,332 | 5.14961 | 0.76535 | 0.71901 | 0.5414 | 85.53 | -0.2267 | 0.0372 | 0.2639 | 1,558.8299 | 0.145268 | -364.711145 | -364.701908 | -364.700964 | -364.745605 | 34.264 | C#CCN1CC(C1)C#C | C#CCN1CC(C#C)C1 | false | CCCC1CC(CC)C1 | C1CNC1 | 119.167 | 37.596 | 0.1846 | 1 | 0 |
95,968 | 2.64317 | 1.46488 | 1.20515 | 1.6388 | 77.73 | -0.2428 | 0.0696 | 0.3124 | 1,121.4947 | 0.183297 | -424.213559 | -424.20486 | -424.203915 | -424.247139 | 33.071 | OC1COCC11CCC1 | OC1COCC12CCC2 | false | CC1CCCC12CCC2 | C1CC2(C1)CCOC2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
108,086 | 2.55788 | 1.45307 | 1.19647 | 0.9742 | 74.88 | -0.223 | 0.0665 | 0.2895 | 1,122.7056 | 0.158315 | -422.954357 | -422.945957 | -422.945012 | -422.987333 | 32.513 | CCC12CC3OC1C23O | CCC12CC3OC1C32O | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
86,920 | 3.15501 | 0.91892 | 0.80664 | 3.0506 | 75.43 | -0.2477 | -0.0372 | 0.2105 | 1,445.3422 | 0.145649 | -439.117082 | -439.107557 | -439.106613 | -439.152878 | 32.787 | CC1CN(CC=O)C1=O | CC1CN(CC=O)C1=O | true | CCCC1CC(C)C1C | O=C1CCN1 | 127.143 | 31.808 | -0.3364 | 2 | 0 |
108,734 | 3.20493 | 1.24137 | 0.95267 | 6.1379 | 72.59 | -0.2469 | -0.0461 | 0.2007 | 1,190.4761 | 0.124381 | -437.886104 | -437.878107 | -437.877163 | -437.919028 | 29.548 | OCC1=CC(=O)N2CC12 | O=C1C=C(CO)C2CN12 | false | CCC1CC(C)C2CC12 | O=C1C=CC2CN12 | 125.127 | 30.6698 | -0.8705 | 2 | 1 |
105,245 | 2.36581 | 1.29051 | 1.03951 | 2.5044 | 75.7 | -0.2518 | 0.0637 | 0.3154 | 1,241.7682 | 0.17024 | -440.23111 | -440.221758 | -440.220814 | -440.265289 | 34.861 | CC1NC1(CO)C1CO1 | CC1NC1(CO)C1CO1 | true | CCC1(C2CC2)CC1C | C1NC1C1CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
77,145 | 2.74452 | 1.3114 | 1.15708 | 6.3046 | 66.04 | -0.234 | -0.0234 | 0.2106 | 1,095.8671 | 0.123199 | -475.059865 | -475.051048 | -475.050103 | -475.093919 | 32.302 | NC(=O)C1CC(=O)C1O | NC(=O)C1CC(=O)C1O | true | CC(C)C1CC(C)C1C | O=C1CCC1 | 129.115 | 28.3152 | -1.5784 | 3 | 2 |
100,417 | 2.90428 | 0.96611 | 0.81905 | 2.0354 | 75.65 | -0.2336 | -0.0289 | 0.2048 | 1,441.8622 | 0.157346 | -456.368995 | -456.358878 | -456.357934 | -456.404654 | 36.383 | CC(=O)CN=C(N)CO | CC(=O)CN=C(N)CO | true | CCC(C)CCC(C)C | 130.147 | 34.2562 | -1.0751 | 3 | 2 | |
130,275 | 2.24202 | 1.61755 | 0.97673 | 3.2333 | 68.63 | -0.2066 | 0.0244 | 0.231 | 1,152.9177 | 0.125368 | -471.196107 | -471.187396 | -471.186451 | -471.229263 | 32.809 | NC1=C(CO)C(N)=NO1 | Nc1noc(N)c1CO | false | CCC1C(C)CCC1C | c1cnoc1 | 129.119 | 31.2506 | -0.6687 | 5 | 3 |
4,931 | 4.87413 | 1.50965 | 1.16107 | 1.4538 | 60.01 | -0.1817 | 0.0561 | 0.2379 | 969.6656 | 0.107862 | -415.889463 | -415.881836 | -415.880891 | -415.921614 | 27.59 | COC1=CNC(O)=N1 | COc1c[nH]c(O)n1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 114.104 | 26.8045 | 0.1239 | 3 | 2 |
67,150 | 2.47318 | 1.71858 | 1.5702 | 3.7133 | 71.95 | -0.2295 | -0.0297 | 0.1997 | 951.9443 | 0.135898 | -421.792854 | -421.785459 | -421.784515 | -421.824552 | 28.877 | CC12C3CC1C(=O)C2O3 | CC12C3CC1C(=O)C2O3 | true | CC1C2CC3CC1C32C | O=C1C2CC3OC1C32 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
70,507 | 2.73696 | 1.59548 | 1.1675 | 3.4438 | 76.61 | -0.2364 | -0.0674 | 0.169 | 1,055.1806 | 0.135781 | -421.836802 | -421.829038 | -421.828094 | -421.868811 | 30.458 | OC12CC1CC=C2C=O | O=CC1=CCC2CC12O | false | CCC1CCC2CC12C | C1=CC2CC2C1 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
122,665 | 4.63554 | 0.60204 | 0.55711 | 0.0436 | 96.69 | -0.2953 | 0.0833 | 0.3786 | 2,131.3539 | 0.253458 | -353.58828 | -353.577677 | -353.576733 | -353.625419 | 38.881 | CCCCC1CCCC1 | CCCCC1CCCC1 | true | CCCCC1CCCC1 | C1CCCC1 | 126.243 | 41.483 | 3.3668 | 0 | 0 |
116,208 | 2.2249 | 1.43991 | 0.97363 | 2.3117 | 77.78 | -0.2459 | 0.072 | 0.3179 | 1,268.8736 | 0.182474 | -424.210149 | -424.201205 | -424.200261 | -424.244435 | 33.526 | CCC1COCC11CO1 | CCC1COCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CO1)CO2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
100,743 | 2.50805 | 1.18462 | 0.86411 | 4.1304 | 64.07 | -0.2535 | 0.0087 | 0.2621 | 1,298.0612 | 0.14745 | -513.385462 | -513.376063 | -513.375118 | -513.420012 | 34.683 | [NH3+]C(C(O)CO)C([O-])=O | [NH3+]C(C(=O)[O-])C(O)CO | false | CCC(C)C(C)C(C)C | 135.119 | 24.7757 | -4.3 | 4 | 3 | |
61,220 | 3.18239 | 0.91313 | 0.88487 | 1.7871 | 84.67 | -0.2531 | 0.0503 | 0.3034 | 1,438.4342 | 0.179216 | -387.043151 | -387.032719 | -387.031774 | -387.078575 | 38.836 | CC1(CC1)C(O)CC#C | C#CCC(O)C1(C)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
111,049 | 2.85757 | 1.17784 | 0.98842 | 1.6559 | 73.33 | -0.2365 | -0.0433 | 0.1932 | 1,220.5567 | 0.147402 | -438.996194 | -438.987721 | -438.986777 | -439.030175 | 31.208 | OCC1N2CC1(C2)C=O | O=CC12CN(C1)C2CO | false | CCC1C2CC1(CC)C2 | C1C2CN1C2 | 127.143 | 30.9438 | -1.1382 | 3 | 1 |
62,687 | 2.42161 | 1.74443 | 1.30772 | 2.4554 | 79.22 | -0.2141 | 0.0619 | 0.276 | 1,053.2217 | 0.168791 | -403.049711 | -403.04074 | -403.039796 | -403.082685 | 35.211 | CC1(O)C2C3CN3C12C | CC1(O)C2C3CN3C21C | false | CC1(C)C2C3CC3C21C | C1C2C1N1CC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
48,918 | 3.18038 | 1.51906 | 1.30274 | 2.95 | 69.99 | -0.2463 | -0.0365 | 0.2098 | 980.9941 | 0.125279 | -437.818468 | -437.81151 | -437.810565 | -437.850126 | 26.814 | O=CC12NC3C1COC23 | O=CC12NC3C1COC32 | false | CCC12CC3C1CCC32 | C1OC2C3NC2C13 | 125.127 | 28.9487 | -1.0755 | 3 | 1 |
127,065 | 4.31918 | 0.87379 | 0.78647 | 2.0616 | 70.39 | -0.262 | -0.0305 | 0.2315 | 1,455.4508 | 0.135834 | -455.134335 | -455.125698 | -455.124754 | -455.169268 | 29.984 | CCOCC1=NOC=N1 | CCOCc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 128.131 | 29.628 | 0.6061 | 4 | 0 |
84,251 | 3.4065 | 1.61019 | 1.39649 | 1.1495 | 84.22 | -0.2061 | -0.0029 | 0.2033 | 999.2788 | 0.173305 | -365.940028 | -365.932927 | -365.931982 | -365.971038 | 29.74 | CC1C=C2CN3CC1C23 | CC1C=C2CN3CC1C23 | true | CC1CC2CC3CC1C23 | C1=C2CN3CC(C1)C23 | 121.183 | 36.098 | 0.8765 | 1 | 0 |
111,214 | 2.17329 | 1.42387 | 1.00654 | 1.8295 | 84.58 | -0.2 | 0.0908 | 0.2908 | 1,294.5593 | 0.192956 | -404.254907 | -404.245513 | -404.244569 | -404.289666 | 35.057 | CCN1C2CC1C2OC | CCN1C2CC1C2OC | true | CCC1C2CC1C2CC | C1C2CC1N2 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
106,492 | 2.37057 | 1.57159 | 1.22612 | 1.8566 | 77.51 | -0.2372 | 0.0612 | 0.2984 | 1,108.9754 | 0.183083 | -424.20434 | -424.195766 | -424.194821 | -424.237273 | 33.766 | CC1OC2CC1(CO)C2 | CC1OC2CC1(CO)C2 | true | CCC12CC(CC1C)C2 | C1OC2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
85,473 | 2.99754 | 1.33041 | 1.03945 | 4.9417 | 65.72 | -0.2838 | -0.0102 | 0.2735 | 1,111.4152 | 0.113438 | -454.005452 | -453.997355 | -453.99641 | -454.03848 | 29.452 | CC1NC(=O)OC1C#N | CC1NC(=O)OC1C#N | true | CCC1CC(C)CC1C | O=C1NCCO1 | 126.115 | 28.4797 | 0.00688 | 3 | 1 |
101,730 | 3.20987 | 0.81357 | 0.71079 | 1.1106 | 83.53 | -0.2498 | 0.0855 | 0.3352 | 1,698.6086 | 0.202457 | -425.405713 | -425.394714 | -425.393769 | -425.442854 | 38.983 | COC(C)CC1OC1C | COC(C)CC1OC1C | true | CCC(C)CC1CC1C | C1CO1 | 130.187 | 35.423 | 1.1987 | 2 | 0 |
41,830 | 2.33499 | 2.20679 | 1.88631 | 1.2521 | 77.75 | -0.2146 | 0.0157 | 0.2303 | 873.4294 | 0.163748 | -385.894467 | -385.888097 | -385.887153 | -385.924685 | 27.674 | C1CC2OC3C1C3C=C2 | C1=CC2C3CCC1OC23 | false | C1CC2C3CCC1CC23 | C1=CC2C3CCC1OC23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
49,813 | 3.42444 | 1.26162 | 0.95267 | 3.7528 | 79.87 | -0.2328 | -0.0274 | 0.2054 | 1,195.9539 | 0.138199 | -418.040261 | -418.032442 | -418.031498 | -418.073143 | 29.248 | O=CN1C=CCCN=C1 | O=CN1C=CCCN=C1 | true | CCC1CCCCCC1 | C1=CNC=NCC1 | 124.143 | 35.019 | 0.3905 | 2 | 0 |
129,037 | 2.77764 | 1.71241 | 1.05933 | 5.1223 | 70.84 | -0.259 | -0.1045 | 0.1545 | 1,027.6089 | 0.089726 | -448.909509 | -448.902166 | -448.901222 | -448.942031 | 26.49 | N=C1C=CN=NN1C=O | N=c1ccnnn1C=O | false | CCC1CCCCC1C | N=c1ccnn[nH]1 | 124.103 | 28.0252 | -1.20413 | 5 | 1 |
71,635 | 2.71926 | 1.6502 | 1.57925 | 1.437 | 74.32 | -0.2343 | 0.0748 | 0.3091 | 961.7735 | 0.16148 | -422.985713 | -422.978479 | -422.977534 | -423.01697 | 29.691 | OC12CC3C1CCOC23 | OC12CC3C1CCOC32 | false | CC12CC3C1CCCC32 | C1CC2C3CC2C3O1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
15,083 | 2.63545 | 1.49389 | 1.04628 | 3.2308 | 71.09 | -0.2522 | 0.079 | 0.3312 | 1,169.5412 | 0.175931 | -386.116675 | -386.107502 | -386.106558 | -386.150845 | 33.168 | CCC(CO)C1CO1 | CCC(CO)C1CO1 | true | CCC(CC)C1CC1 | C1CO1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
7,833 | 3.85916 | 1.04877 | 0.92799 | 1.3968 | 78.74 | -0.2523 | 0.0791 | 0.3314 | 1,342.4796 | 0.198719 | -350.194597 | -350.184958 | -350.184014 | -350.22911 | 35.843 | CC(C)CC1CC1O | CC(C)CC1CC1O | true | CC(C)CC1CC1C | C1CC1 | 114.188 | 33.5688 | 1.4133 | 1 | 1 |
128,917 | 7.17263 | 0.73444 | 0.69241 | 1.2861 | 64.15 | -0.3328 | -0.0871 | 0.2456 | 1,485.566 | 0.088965 | -448.8871 | -448.879282 | -448.878337 | -448.921141 | 26.612 | N#CCCC1=NON=N1 | N#CCCc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 124.103 | 26.027 | -0.07922 | 5 | 0 |
112,465 | 2.82406 | 1.29249 | 1.05267 | 3.8361 | 75.78 | -0.2252 | -0.0129 | 0.2123 | 1,182.5825 | 0.148495 | -439.122881 | -439.114364 | -439.113419 | -439.156471 | 31.636 | COC1CC(=O)NC=C1 | COC1C=CNC(=O)C1 | false | CCC1CCCC(C)C1 | O=C1CCC=CN1 | 127.143 | 32.6967 | 0.035 | 2 | 1 |
117,055 | 4.33554 | 0.81385 | 0.69418 | 2.6439 | 76.35 | -0.2615 | -0.0271 | 0.2344 | 1,645.1344 | 0.157532 | -456.351159 | -456.340922 | -456.339978 | -456.387645 | 35.475 | CCOC(=N)C(=N)OC | CCOC(=N)C(=N)OC | true | CCCC(C)C(C)CC | 130.147 | 34.0884 | 0.62384 | 4 | 2 | |
30,846 | 2.34366 | 1.38839 | 0.91333 | 0.7787 | 78.53 | -0.1638 | 0.05 | 0.2138 | 1,280.0663 | 0.148449 | -435.278172 | -435.268718 | -435.267774 | -435.312225 | 35.113 | CNC1=C(N)C=C(N)O1 | CNc1oc(N)cc1N | false | CCC1CC(C)CC1C | c1ccoc1 | 127.147 | 37.0795 | 0.4857 | 4 | 3 |
34,617 | 3.48897 | 1.23267 | 0.98392 | 0.8788 | 93.15 | -0.2198 | -0.0394 | 0.1804 | 1,196.1479 | 0.136651 | -347.543339 | -347.535465 | -347.534521 | -347.575416 | 31.096 | C#CC1=CCC=CC=C1 | C#CC1=CCC=CC=C1 | true | CCC1CCCCCC1 | C1=CC=CCC=C1 | 116.163 | 39.813 | 2.0621 | 0 | 0 |
85,600 | 2.87816 | 1.41953 | 1.15784 | 1.1793 | 66.47 | -0.2522 | -0.0306 | 0.2216 | 1,059.7674 | 0.124385 | -475.047815 | -475.039649 | -475.038705 | -475.08097 | 30.351 | OC1CC(=O)COC1=N | N=C1OCC(=O)CC1O | false | CC1CCC(C)C(C)C1 | N=C1CCC(=O)CO1 | 129.115 | 29.3095 | -0.68603 | 4 | 2 |
113,219 | 4.00696 | 0.86047 | 0.85069 | 1.22 | 80.1 | -0.2425 | 0.0813 | 0.3238 | 1,485.0079 | 0.180759 | -424.192363 | -424.182769 | -424.181825 | -424.226941 | 35.98 | CCC1CC1(O)C1CO1 | CCC1CC1(O)C1CO1 | true | CCC1CC1(C)C1CC1 | C1CC1C1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
100,688 | 2.68457 | 0.98042 | 0.88606 | 2.3094 | 85.39 | -0.2465 | 0.0763 | 0.3228 | 1,481.6591 | 0.224752 | -426.615968 | -426.603984 | -426.60304 | -426.652847 | 43.707 | COC(C)(C)C(C)CO | COC(C)(C)C(C)CO | true | CCC(C)C(C)(C)CC | 132.203 | 37.3378 | 1.0398 | 2 | 1 | |
38,775 | 2.87 | 1.95514 | 1.64919 | 1.8829 | 76.83 | -0.2199 | 0.0651 | 0.285 | 896.9688 | 0.164161 | -382.008716 | -382.002355 | -382.001411 | -382.038994 | 27.403 | C1C2C3C4NC4CC1N23 | C1C2NC2C2C3CC1N32 | false | C1C2CC2C2C3CC1C32 | C1C2NC2C2C3CC1N32 | 122.171 | 33.1487 | -0.4444 | 2 | 1 |
111,242 | 3.30623 | 1.23809 | 1.13745 | 0.499 | 78.25 | -0.2247 | 0.0904 | 0.3151 | 1,182.9793 | 0.184007 | -424.19867 | -424.190422 | -424.189478 | -424.231403 | 32.015 | COC1C2CC1OCC2 | COC1C2CCOC1C2 | false | CCC1C2CCCC1C2 | C1CC2CC(C2)O1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
34,092 | 3.50854 | 1.56112 | 1.33025 | 0.567 | 73.86 | -0.2384 | 0.0251 | 0.2635 | 965.5893 | 0.124668 | -400.657594 | -400.65058 | -400.649636 | -400.688764 | 28.334 | C#CC12CN3C(CO1)C23 | C#CC12CN3C(CO1)C32 | false | CCC12CCC3C(C1)C32 | C1OC2CN3C1C23 | 121.139 | 31.798 | -0.545 | 2 | 0 |
101,456 | 3.22534 | 0.9374 | 0.77081 | 0.1778 | 94.96 | -0.233 | 0.0296 | 0.2626 | 1,587.1666 | 0.229354 | -352.379166 | -352.369132 | -352.368188 | -352.41443 | 37.979 | CCC(C)C1CCC=C1 | CCC(C)C1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
17,877 | 3.26085 | 2.11273 | 1.94956 | 2.2259 | 63.44 | -0.248 | -0.0209 | 0.2271 | 774.4859 | 0.132382 | -383.744203 | -383.737745 | -383.736801 | -383.774758 | 25.154 | O=C1C2CCCC1O2 | O=C1C2CCCC1O2 | true | CC1C2CCCC1C2 | O=C1C2CCCC1O2 | 112.128 | 27.519 | 0.5068 | 2 | 0 |
44,019 | 4.72117 | 1.58169 | 1.38356 | 2.717 | 68.69 | -0.2426 | -0.0073 | 0.2353 | 892.6733 | 0.114722 | -416.704629 | -416.698686 | -416.697742 | -416.734677 | 24.988 | O=C1NC23CN4C2C1C34 | O=C1NC23CN4C2C1C43 | false | CC1CC23CC4C2C1C43 | O=C1NC23CN4C2C1C43 | 122.127 | 28.6457 | -1.4488 | 2 | 1 |
127,679 | 2.52982 | 1.87634 | 1.08459 | 5.1858 | 73.48 | -0.2224 | -0.0335 | 0.1889 | 1,044.5014 | 0.114152 | -450.151114 | -450.142998 | -450.142054 | -450.184639 | 29.301 | CN1N=CNC(=N)C1=O | Cn1nc[nH]c(=N)c1=O | false | CC1CCCC(C)C1C | N=c1[nH]cn[nH]c1=O | 126.119 | 29.6834 | -1.41213 | 4 | 2 |
5,595 | 3.47564 | 1.83231 | 1.26371 | 1.7468 | 67.86 | -0.1803 | 0.0477 | 0.228 | 934.8397 | 0.132729 | -379.947449 | -379.9397 | -379.938756 | -379.97931 | 29.432 | NC1=C(CO)C=CN1 | Nc1[nH]ccc1CO | false | CCC1CCCC1C | c1cc[nH]c1 | 112.132 | 31.1279 | 0.0892 | 2 | 3 |
114,422 | 3.21825 | 1.12332 | 1.08925 | 3.1421 | 68.42 | -0.2415 | -0.0416 | 0.1999 | 1,166.8967 | 0.135163 | -458.930492 | -458.922321 | -458.921377 | -458.963972 | 30.396 | OCC1OC2C1CC2=O | O=C1CC2C(CO)OC12 | false | CCC1CC2C(C)CC12 | O=C1CC2COC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
113,036 | 4.27585 | 0.86869 | 0.8177 | 5.1695 | 78.06 | -0.2638 | -0.0011 | 0.2627 | 1,410.9967 | 0.148417 | -401.968489 | -401.95972 | -401.958776 | -402.002657 | 32.011 | OCC1CC(C=C1)C#N | N#CC1C=CC(CO)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 123.155 | 33.4358 | 0.69458 | 2 | 1 |
38,909 | 3.45921 | 1.48063 | 1.1695 | 1.4994 | 85.09 | -0.2232 | 0.0194 | 0.2426 | 1,090.2209 | 0.174837 | -366.004211 | -365.997184 | -365.99624 | -366.035507 | 29.195 | C1CC2CC3NC3C2=C1 | C1=C2C(CC1)CC1NC21 | false | C1CC2CC3CC3C2C1 | C1=C2C(CC1)CC1NC21 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
105,726 | 2.31166 | 1.51706 | 1.2142 | 5.3946 | 74.27 | -0.2453 | -0.0125 | 0.2327 | 1,091.9245 | 0.136187 | -418.007711 | -417.998976 | -417.998032 | -418.041297 | 31.965 | NCC1(OCC=C1)C#N | N#CC1(CN)C=CCO1 | false | CCC1(CC)CCCC1 | C1=CCOC1 | 124.143 | 32.4904 | -0.20612 | 3 | 1 |
124,642 | 4.41418 | 0.92887 | 0.85076 | 4.1818 | 71.35 | -0.245 | -0.0555 | 0.1895 | 1,372.093 | 0.134871 | -451.27833 | -451.269522 | -451.268577 | -451.312522 | 31.781 | CC(C)NC1=NON=N1 | CC(C)Nc1nnon1 | false | CC(C)CC1CCCC1 | c1nnon1 | 128.135 | 30.8517 | 0.2849 | 5 | 1 |
3,531 | 7.39616 | 2.39056 | 2.31828 | 1.4135 | 60.86 | -0.2147 | 0.068 | 0.2828 | 624.8847 | 0.126111 | -304.567859 | -304.56226 | -304.561316 | -304.59684 | 22.289 | CN1C2C3NC2C13 | CN1C2C3NC2C31 | false | CC1C2C3CC2C13 | N1C2C3NC2C13 | 96.133 | 26.0507 | -0.977 | 2 | 1 |
60,872 | 2.63419 | 1.35629 | 1.02773 | 1.8855 | 69.49 | -0.2749 | -0.0516 | 0.2233 | 1,145.116 | 0.121232 | -437.877855 | -437.868599 | -437.867654 | -437.912557 | 32.434 | CC(C=O)C1(CO1)C#N | CC(C=O)C1(C#N)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
32,416 | 2.83702 | 1.21152 | 0.918 | 1.2613 | 87.47 | -0.1851 | 0.0534 | 0.2385 | 1,345.9241 | 0.182665 | -383.314789 | -383.304495 | -383.30355 | -383.350563 | 37.366 | CCC1=CNC(C)=C1N | CCc1c[nH]c(C)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 124.187 | 39.3201 | 1.46772 | 1 | 2 |
94,272 | 2.98821 | 1.55932 | 1.22309 | 3.5347 | 75.03 | -0.2346 | 0.0696 | 0.3043 | 1,061.5086 | 0.158602 | -422.934006 | -422.926116 | -422.925172 | -422.966565 | 30.675 | CC1COC11C2CC1O2 | CC1COC12C1CC2O1 | false | CC1CCC12C1CC2C1 | C1CC2(O1)C1CC2O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
19,879 | 3.35187 | 2.26538 | 2.02071 | 1.7736 | 66.82 | -0.2151 | 0.0652 | 0.2803 | 762.4541 | 0.143098 | -363.808618 | -363.801836 | -363.800891 | -363.839391 | 26.487 | CN1C2CC3OC3C12 | CN1C2CC3OC3C21 | false | CC1C2CC3CC3C12 | C1C2NC2C2OC12 | 111.144 | 28.617 | -0.1599 | 2 | 0 |
125,194 | 3.59308 | 1.62961 | 1.12901 | 6.6435 | 70.79 | -0.2248 | -0.0313 | 0.1934 | 1,002.6951 | 0.103023 | -432.869501 | -432.862325 | -432.861381 | -432.901577 | 26.491 | CC1=C2NC=NC2=NO1 | Cc1onc2nc[nH]c12 | false | CC1CCC2CCCC12 | c1nc2nocc2[nH]1 | 123.115 | 30.8917 | 0.85932 | 3 | 1 |
19,408 | 3.05625 | 2.18991 | 1.61422 | 2.7089 | 64.07 | -0.2462 | 0.0607 | 0.307 | 825.3438 | 0.130134 | -383.678659 | -383.671595 | -383.670651 | -383.70968 | 27.453 | OC1C2CC2C11CO1 | OC1C2CC2C12CO2 | false | CC1C2CC2C12CC2 | C1C2CC3(CO3)C12 | 112.128 | 26.2868 | -0.234 | 2 | 1 |
123,738 | 4.96373 | 0.96465 | 0.92568 | 0.5569 | 77.69 | -0.2536 | -0.0001 | 0.2535 | 1,299.3426 | 0.151268 | -398.12658 | -398.119007 | -398.118063 | -398.159712 | 28.4 | C1CC(C1)C1=NNN=C1 | c1n[nH]nc1C1CCC1 | false | C1CCC(C2CCC2)C1 | c1n[nH]nc1C1CCC1 | 123.159 | 32.9747 | 1.0722 | 2 | 1 |
121,359 | 3.26303 | 0.94553 | 0.82633 | 1.6641 | 82.58 | -0.2409 | 0.0684 | 0.3093 | 1,512.679 | 0.205328 | -425.431592 | -425.421458 | -425.420514 | -425.467435 | 36.863 | CCOC1CCCC1O | CCOC1CCCC1O | true | CCCC1CCCC1C | C1CCCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
111,359 | 2.01994 | 1.62989 | 1.08858 | 0.7632 | 87.61 | -0.2526 | 0.048 | 0.3006 | 1,203.8497 | 0.181651 | -349.896177 | -349.887027 | -349.886083 | -349.929894 | 35.298 | CCC1C2CC2C1C#C | C#CC1C(CC)C2CC12 | false | CCC1C(CC)C2CC12 | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
14,455 | 3.35938 | 2.25979 | 1.947 | 1.9992 | 70.64 | -0.2219 | 0.0812 | 0.3031 | 789.8469 | 0.154909 | -347.76041 | -347.753727 | -347.752783 | -347.790854 | 26.987 | CC12OC3C1CCC23 | CC12OC3C1CCC32 | false | CC12CC3C1CCC32 | C1CC2C3OC2C13 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
65,068 | 2.03984 | 1.65462 | 1.25959 | 2.9155 | 78.95 | -0.2453 | -0.0232 | 0.2222 | 1,110.65 | 0.169331 | -403.120135 | -403.110918 | -403.109974 | -403.154043 | 34.857 | CC1(CC1)C1(CN1)C=O | CC1(C2(C=O)CN2)CC1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CN1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
83,690 | 2.94136 | 1.40539 | 1.1087 | 3.3775 | 73.87 | -0.2458 | 0.0185 | 0.2643 | 1,110.5564 | 0.147634 | -439.070905 | -439.062632 | -439.061688 | -439.104306 | 30.363 | CC1C2OCC2N1C=O | CC1C2OCC2N1C=O | true | CCC1C(C)C2CCC12 | C1OC2CNC12 | 127.143 | 30.893 | -0.3857 | 2 | 0 |
113,726 | 3.35165 | 0.86121 | 0.76073 | 5.4444 | 80.52 | -0.2599 | 0.0225 | 0.2823 | 1,544.096 | 0.170924 | -399.309331 | -399.299224 | -399.29828 | -399.345148 | 36.179 | CCC1NC1C(N)C#N | CCC1NC1C(N)C#N | true | CCC(C)C1CC1CC | C1CN1 | 125.175 | 34.5911 | -0.41232 | 3 | 2 |
34,926 | 2.73382 | 1.49235 | 1.20251 | 0.8649 | 85.32 | -0.2373 | 0.0525 | 0.2897 | 1,096.3126 | 0.158652 | -348.674177 | -348.666056 | -348.665112 | -348.706562 | 32.575 | C#CC1C2CC3(CC3)C12 | C#CC1C2CC3(CC3)C12 | true | CCC1C2CC3(CC3)C12 | C1C2CC3(CC3)C12 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
117,126 | 2.9849 | 0.84838 | 0.6716 | 0.9564 | 83.4 | -0.2584 | -0.0189 | 0.2396 | 1,691.9509 | 0.181706 | -420.445114 | -420.434746 | -420.433802 | -420.481284 | 36.874 | CCCC(=N)N(C)C=O | CCCC(=N)N(C)C=O | true | CCCC(C)C(C)CC | 128.175 | 36.4617 | 0.85197 | 2 | 1 | |
113,221 | 3.1713 | 0.97008 | 0.84034 | 2.4069 | 82.87 | -0.2448 | 0.0755 | 0.3202 | 1,470.4918 | 0.192569 | -404.305967 | -404.295959 | -404.295015 | -404.341468 | 36.752 | CCC1NC1(C)C1CO1 | CCC1NC1(C)C1CO1 | true | CCC1CC1(C)C1CC1 | C1NC1C1CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
68,787 | 2.37615 | 1.44273 | 1.3264 | 2.1428 | 79.16 | -0.2174 | 0.0642 | 0.2816 | 1,125.1063 | 0.179854 | -424.206521 | -424.196801 | -424.195857 | -424.240005 | 37.881 | CC12CC1(O)C(C)(O)C2 | CC1(O)CC2(C)CC12O | false | CC1(C)CC2(C)CC12C | C1CC2CC12 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
116,920 | 5.00818 | 0.53482 | 0.50399 | 1.288 | 94.93 | -0.2306 | 0.0465 | 0.2771 | 2,277.2693 | 0.192738 | -367.171228 | -367.160485 | -367.159541 | -367.209293 | 37.945 | CCCC#CC1NC1C | CCCC#CC1NC1C | true | CCCCCC1CC1C | C1CN1 | 123.199 | 39.0697 | 1.1502 | 1 | 1 |
89,327 | 1.90005 | 1.72636 | 1.10596 | 4.3721 | 85.13 | -0.2597 | 0.0205 | 0.2802 | 1,184.6996 | 0.170486 | -366.018582 | -366.009443 | -366.008499 | -366.052069 | 34.638 | CC1CC2(C)CC12C#N | CC1CC2(C)CC12C#N | true | CCC12CC1(C)CC2C | C1CC2CC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
21,475 | 8.42396 | 1.27507 | 1.10999 | 2.4168 | 54.95 | -0.2813 | -0.0419 | 0.2394 | 965.2928 | 0.07293 | -430.70484 | -430.698338 | -430.697394 | -430.736682 | 22.031 | N=COC1=NOC=N1 | N=COc1ncon1 | false | CCCC1CCCC1 | c1ncon1 | 113.076 | 23.7097 | 0.05547 | 5 | 1 |
71,099 | 2.63468 | 1.59368 | 1.34394 | 5.6667 | 74.95 | -0.2559 | 0.0168 | 0.2727 | 992.4392 | 0.124675 | -400.714759 | -400.707067 | -400.706123 | -400.747064 | 29.435 | OC12CC3C(C1)C23C#N | N#CC12C3CC1(O)CC32 | false | CCC12C3CC1(C)CC32 | C1C2CC3C1C23 | 121.139 | 29.2098 | 0.28088 | 2 | 1 |
111,677 | 2.84366 | 1.22851 | 1.11879 | 1.2953 | 68.84 | -0.2464 | -0.0259 | 0.2205 | 1,138.8411 | 0.13525 | -458.950973 | -458.94256 | -458.941616 | -458.984726 | 30.661 | OCC1C2OCC(=O)C12 | O=C1COC2C(CO)C12 | false | CCC1C2CCC(C)C12 | O=C1COC2CC12 | 128.127 | 28.8128 | -0.8074 | 3 | 1 |
12,339 | 2.99522 | 2.0876 | 1.33068 | 2.5983 | 72.89 | -0.2357 | -0.0109 | 0.2248 | 940.2492 | 0.154202 | -347.846738 | -347.838984 | -347.83804 | -347.878838 | 29.253 | CC1CC=CCC1=O | CC1CC=CCC1=O | true | CC1CCCCC1C | O=C1CC=CCC1 | 110.156 | 32.545 | 1.5416 | 1 | 0 |
20,140 | 4.73242 | 1.53465 | 1.44994 | 1.9712 | 66.62 | -0.2375 | 0.0769 | 0.3144 | 905.2205 | 0.143056 | -363.781424 | -363.774468 | -363.773524 | -363.812967 | 26.426 | C1OC1C1CC2CN12 | C1OC1C1CC2CN21 | false | C1CC1C1CC2CC21 | C1OC1C1CC2CN21 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
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