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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,320 | 1.91307 | 1.40754 | 1.10775 | 2.4545 | 81.39 | -0.2515 | 0.0827 | 0.3343 | 1,267.3771 | 0.203824 | -425.397467 | -425.38702 | -425.386076 | -425.43261 | 39.205 | COC(C)(CO)C1CC1 | COC(C)(CO)C1CC1 | true | CCC(C)(CC)C1CC1 | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
850 | 7.42232 | 2.02384 | 1.59668 | 2.4064 | 56.9 | -0.1699 | 0.0513 | 0.2213 | 732.6467 | 0.103242 | -340.652252 | -340.645531 | -340.644587 | -340.682369 | 25.359 | NC1=CC(N)=CO1 | Nc1coc(N)c1 | false | CC1CCC(C)C1 | c1ccoc1 | 98.105 | 27.5328 | 0.444 | 3 | 2 |
48,550 | 3.09126 | 1.46454 | 1.39501 | 3.0992 | 76.55 | -0.2361 | -0.0262 | 0.2098 | 1,005.7402 | 0.149446 | -401.921844 | -401.914611 | -401.913667 | -401.953546 | 28.409 | O=CC12C3CN1CCC23 | O=CC12C3CCN1CC32 | false | CCC12C3CCC1C2C3 | C1CN2CC3C1C32 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
23,185 | 2.34406 | 1.60282 | 1.03676 | 1.0656 | 68.68 | -0.2524 | -0.0187 | 0.2338 | 1,115.564 | 0.123389 | -474.950185 | -474.942085 | -474.941141 | -474.983193 | 30.019 | ON=C1COCC11CO1 | ON=C1COCC12CO2 | false | CCC1CCCC12CC2 | N=C1COCC12CO2 | 129.115 | 28.7235 | -0.3842 | 4 | 1 |
77,551 | 3.02878 | 1.30938 | 1.09919 | 2.7986 | 70.71 | -0.2537 | -0.0433 | 0.2104 | 1,127.3844 | 0.132892 | -458.908313 | -458.899605 | -458.898661 | -458.941845 | 32.353 | CC12CC(O1)(C=O)C2O | CC12CC(C=O)(O1)C2O | false | CCC12CC(C)(C1)C2C | C1C2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
1,151 | 5.90199 | 2.00364 | 1.99953 | 1.4144 | 64.77 | -0.2546 | 0.0833 | 0.3379 | 730.5993 | 0.148237 | -309.678595 | -309.671798 | -309.670854 | -309.708628 | 26.957 | CC12CC(O)(C1)C2 | CC12CC(O)(C1)C2 | true | CC12CC(C)(C1)C2 | C1C2CC1C2 | 98.145 | 26.9078 | 0.9213 | 1 | 1 |
29,309 | 3.23089 | 1.27861 | 0.92243 | 5.08 | 82.17 | -0.2005 | -0.0143 | 0.1862 | 1,203.5521 | 0.125544 | -396.987301 | -396.978354 | -396.977409 | -397.020781 | 32.672 | CC1=C(NC=C1N)C#N | Cc1c(N)c[nH]c1C#N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 121.143 | 34.6571 | 0.777 | 2 | 2 |
101,913 | 1.94983 | 1.41252 | 1.08132 | 3.4108 | 75.95 | -0.2399 | -0.0131 | 0.2268 | 1,227.2592 | 0.168774 | -440.264664 | -440.25477 | -440.253826 | -440.300106 | 35.654 | CC(=O)C(CO)N1CC1 | CC(=O)C(CO)N1CC1 | true | CCC(C(C)C)C1CC1 | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
44,265 | 3.13471 | 1.49429 | 1.22062 | 0.7915 | 65.37 | -0.2324 | -0.0421 | 0.1903 | 993.8724 | 0.114326 | -453.971705 | -453.964358 | -453.963414 | -454.003941 | 27.609 | O=C1NC2C1NCC2=O | O=C1CNC2C(=O)NC12 | false | CC1CC2C(C)CCC12 | O=C1CNC2C(=O)NC12 | 126.115 | 28.7284 | -1.9743 | 3 | 2 |
113,006 | 2.8732 | 1.10616 | 1.00056 | 1.4652 | 71.87 | -0.2538 | -0.0454 | 0.2084 | 1,276.9599 | 0.156581 | -460.152118 | -460.142563 | -460.141619 | -460.187446 | 34.207 | CCC1OC(C=O)C1O | CCC1OC(C=O)C1O | true | CCC1CC(CC)C1C | C1COC1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
55,983 | 3.23913 | 1.07583 | 0.84496 | 3.9396 | 73.12 | -0.2351 | -0.0391 | 0.196 | 1,331.0652 | 0.147098 | -439.135233 | -439.126256 | -439.125312 | -439.16997 | 32.909 | NC(=O)CC1CCC1=O | NC(=O)CC1CCC1=O | true | CC(C)CC1CCC1C | O=C1CCC1 | 127.143 | 31.5424 | -0.1591 | 2 | 1 |
61,481 | 2.55168 | 0.92349 | 0.86534 | 5.1363 | 77.22 | -0.2685 | 0.0023 | 0.2708 | 1,432.7259 | 0.146235 | -398.145524 | -398.135414 | -398.134469 | -398.181388 | 35.522 | CC(NC(C)C#N)C#N | CC(C#N)NC(C)C#N | false | CCC(C)CC(C)CC | 123.159 | 33.2857 | 0.40016 | 3 | 1 | |
66,596 | 2.96929 | 1.97769 | 1.84228 | 1.2093 | 84.06 | -0.1897 | -0.0704 | 0.1193 | 873.388 | 0.159875 | -348.611548 | -348.604769 | -348.603825 | -348.642018 | 29.189 | CC12C3C1C1C=C2CC31 | CC12C3=CC4C(C3)C1C42 | false | CC12C3CC4C(C3)C1C42 | C1=C2CC3C1C1C2C31 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
12,151 | 3.70281 | 1.46265 | 1.13436 | 2.0891 | 66.7 | -0.2622 | -0.0405 | 0.2217 | 1,013.269 | 0.117663 | -362.690879 | -362.682934 | -362.68199 | -362.723611 | 28.312 | CC1C(CC1=O)C#N | CC1C(=O)CC1C#N | false | CCC1CC(C)C1C | O=C1CCC1 | 109.128 | 27.891 | 0.73508 | 2 | 0 |
83,139 | 2.0108 | 1.76347 | 1.41314 | 2.1214 | 75.65 | -0.2402 | -0.0215 | 0.2187 | 1,050.7051 | 0.157826 | -423.038238 | -423.029226 | -423.028282 | -423.071858 | 33.231 | CC1C2OCC(=O)C12C | CC1C2OCC(=O)C12C | true | CC1CCC2C(C)C12C | O=C1COC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
48,955 | 3.17335 | 1.62864 | 1.39688 | 3.5495 | 72.17 | -0.2439 | -0.0326 | 0.2112 | 953.0287 | 0.137122 | -421.789995 | -421.78318 | -421.782236 | -421.821378 | 27.166 | O=CC12CC3CC1OC23 | O=CC12CC3CC1OC32 | false | CCC12CC3CC1CC32 | C1C2CC3C1OC23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
96,924 | 2.5144 | 1.33041 | 1.10908 | 2.3898 | 75.88 | -0.2214 | 0.0179 | 0.2393 | 1,179.9985 | 0.146514 | -435.201164 | -435.19173 | -435.190786 | -435.235146 | 34.832 | CN=C1NC2C(N)C12O | CN=C1NC2C(N)C12O | true | CCC1CC2C(C)C12C | N=C1NC2CC12 | 127.147 | 33.2079 | -1.9415 | 3 | 3 |
25,530 | 5.74386 | 0.89869 | 0.81155 | 3.6369 | 59.9 | -0.24 | -0.0321 | 0.2079 | 1,299.268 | 0.076182 | -509.780821 | -509.773255 | -509.772311 | -509.814379 | 26.484 | N=C1OC=C(OC=O)O1 | N=c1occ(OC=O)o1 | false | CCCC1CCC(C)C1 | N=c1occo1 | 129.071 | 23.5207 | -0.11273 | 5 | 1 |
19,163 | 3.90711 | 1.49124 | 1.26017 | 2.6119 | 71.09 | -0.2348 | 0.0643 | 0.2991 | 1,015.8056 | 0.165763 | -365.016348 | -365.007983 | -365.007039 | -365.049115 | 31.359 | OCC1(CN1)C1CC1 | OCC1(C2CC2)CN1 | false | CCC1(C2CC2)CC1 | C1CC1C1CN1 | 113.16 | 30.5435 | -0.2693 | 2 | 2 |
92,015 | 2.79803 | 1.62186 | 1.22504 | 1.9008 | 81.54 | -0.2186 | 0.067 | 0.2856 | 1,083.3467 | 0.185354 | -383.227611 | -383.219845 | -383.218901 | -383.25945 | 31.82 | CC1CC2NC2C2CN12 | CC1CC2NC2C2CN12 | true | CC1CC2CC2C2CC12 | C1CN2CC2C2NC12 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
66,160 | 3.82776 | 0.73137 | 0.7032 | 2.8886 | 87.1 | -0.2471 | -0.0181 | 0.229 | 1,692.6855 | 0.203955 | -388.297329 | -388.287226 | -388.286282 | -388.333262 | 37.025 | CC1(CCC=O)CCC1 | CC1(CCC=O)CCC1 | true | CCCCC1(C)CCC1 | C1CCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
15,701 | 3.63483 | 1.75555 | 1.2477 | 4.4856 | 60.35 | -0.2654 | 0.0005 | 0.2659 | 939.4729 | 0.132181 | -420.923602 | -420.916341 | -420.915397 | -420.955372 | 26.846 | OCC1CCOC1=O | O=C1OCCC1CO | false | CCC1CCCC1C | O=C1CCCO1 | 116.116 | 26.1518 | -0.4582 | 3 | 1 |
43,670 | 5.2804 | 0.7564 | 0.72701 | 4.0843 | 76.51 | -0.2725 | 0.0131 | 0.2856 | 1,578.153 | 0.159239 | -423.045043 | -423.03652 | -423.035576 | -423.079271 | 31.586 | O=C1CC(CC2CC2)O1 | O=C1CC(CC2CC2)O1 | true | CC1CC(CC2CC2)C1 | O=C1CC(CC2CC2)O1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
42,422 | 2.98434 | 1.02275 | 0.89296 | 4.5221 | 74.9 | -0.2412 | -0.0846 | 0.1566 | 1,330.1413 | 0.13503 | -417.994269 | -417.985296 | -417.984352 | -418.029757 | 31.118 | O=C(CN1CCC1)C#N | N#CC(=O)CN1CCC1 | false | CCC(C)CC1CCC1 | C1CNC1 | 124.143 | 31.677 | -0.21522 | 3 | 0 |
58,564 | 2.15722 | 1.35668 | 1.13003 | 1.3695 | 87.9 | -0.252 | 0.0681 | 0.3201 | 1,276.8497 | 0.227037 | -389.489227 | -389.478528 | -389.477584 | -389.524043 | 41.103 | CC(O)C1(C)CCC1C | CC(O)C1(C)CCC1C | true | CC(C)C1(C)CCC1C | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
2,546 | 2.79435 | 2.42802 | 1.49487 | 3.2632 | 54.01 | -0.247 | -0.0337 | 0.2134 | 828.2977 | 0.12219 | -382.776658 | -382.768333 | -382.767389 | -382.809889 | 27.921 | COC(CO)C=O | COC(C=O)CO | false | CCC(CC)CC | 104.105 | 23.9468 | -0.8074 | 3 | 1 | |
92,803 | 2.86062 | 1.71649 | 1.35674 | 1.5184 | 80.3 | -0.2361 | 0.0048 | 0.2409 | 999.6767 | 0.159988 | -385.832516 | -385.825056 | -385.824111 | -385.864127 | 30.091 | CC1CC=C2C3OC3C12 | CC1CC=C2C3OC3C21 | false | CC1CCC2C3CC3C12 | C1=C2C(CC1)C1OC21 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
63,306 | 2.53197 | 1.51389 | 1.23721 | 3.4103 | 78.56 | -0.231 | -0.0155 | 0.2155 | 1,100.2053 | 0.170821 | -403.162463 | -403.153916 | -403.152972 | -403.195132 | 33.737 | CC1(C)CC(=O)C2NC12 | CC1(C)CC(=O)C2NC21 | false | CC1CC(C)(C)C2CC12 | O=C1CCC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
94,947 | 3.20319 | 1.3135 | 1.03133 | 4.3031 | 74.56 | -0.2674 | 0.0117 | 0.2792 | 1,177.6747 | 0.160933 | -423.074835 | -423.066916 | -423.065972 | -423.107526 | 30.396 | CC1CCC2C1OC2=O | CC1CCC2C(=O)OC12 | false | CC1CC2C(C)CCC12 | O=C1OC2CCCC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
12,680 | 2.68247 | 2.28275 | 1.52506 | 0.9093 | 60.18 | -0.2591 | -0.0392 | 0.2199 | 851.8234 | 0.129545 | -420.894152 | -420.886412 | -420.885467 | -420.926075 | 28.744 | CC1OCC(=O)C1O | CC1OCC(=O)C1O | true | CC1CCC(C)C1C | O=C1CCOC1 | 116.116 | 26.4278 | -0.6649 | 3 | 1 |
123,917 | 3.49512 | 1.59342 | 1.1359 | 1.4378 | 74.55 | -0.188 | 0.034 | 0.222 | 1,034.5209 | 0.141243 | -414.198198 | -414.19101 | -414.190066 | -414.229585 | 28.731 | C1CNC2=NNC=C2N1 | c1[nH]nc2c1NCCN2 | false | C1CCC2CCCC2C1 | c1[nH]nc2c1NCCN2 | 124.147 | 35.5671 | 0.2471 | 3 | 3 |
51,334 | 4.67679 | 1.05296 | 0.98767 | 3.3777 | 73.55 | -0.2369 | 0.0259 | 0.2628 | 1,199.5705 | 0.137504 | -417.95456 | -417.947122 | -417.946178 | -417.987594 | 28.206 | O=CNC1C2C3C1CN23 | O=CNC1C2CN3C2C13 | false | CCCC1C2CC3C1C23 | C1C2CN3C1C23 | 124.143 | 30.7597 | -1.2028 | 2 | 1 |
98,114 | 5.01477 | 0.80774 | 0.7017 | 4.957 | 68.88 | -0.2645 | -0.085 | 0.1794 | 1,522.1223 | 0.110679 | -454.004279 | -453.994553 | -453.993608 | -454.040445 | 32.378 | CNC(=O)C(=O)CC#N | CNC(=O)C(=O)CC#N | true | CCCC(C)C(C)CC | 126.115 | 29.3037 | -0.78482 | 3 | 1 | |
46,523 | 3.76944 | 1.25546 | 1.09366 | 6.0233 | 68.96 | -0.2528 | 0.0534 | 0.3062 | 1,108.5205 | 0.138419 | -455.15984 | -455.152016 | -455.151072 | -455.192705 | 29.386 | O=C1NCC2(CN2)CO1 | O=C1NCC2(CN2)CO1 | true | CC1CCC2(CC1)CC2 | O=C1NCC2(CN2)CO1 | 128.131 | 30.0844 | -0.9318 | 3 | 2 |
50,755 | 3.37678 | 1.22739 | 0.9382 | 2.1557 | 66.85 | -0.2514 | -0.0324 | 0.219 | 1,179.3956 | 0.124405 | -475.023872 | -475.01587 | -475.014926 | -475.057321 | 28.774 | O=CC1COCOC=N1 | O=CC1COCOC=N1 | true | CCC1CCCCCC1 | C1=NCCOCO1 | 129.115 | 30.248 | -0.4135 | 4 | 0 |
81,055 | 2.47535 | 1.40791 | 1.28184 | 1.9908 | 80.44 | -0.2257 | -0.0239 | 0.2018 | 1,123.2105 | 0.168947 | -403.089893 | -403.080665 | -403.079721 | -403.124796 | 34.051 | CN1C2CC1(C2)C(C)=O | CC(=O)C12CC(C1)N2C | false | CC(C)C12CC(C1)C2C | C1C2CC1N2 | 125.171 | 34.197 | 0.422 | 2 | 0 |
6,261 | 4.03455 | 1.06713 | 1.03457 | 3.6435 | 73.75 | -0.2557 | -0.0227 | 0.233 | 1,221.3426 | 0.139554 | -363.865598 | -363.856155 | -363.855211 | -363.901323 | 33.336 | CC(C)NC(=O)C#C | C#CC(=O)NC(C)C | false | CCC(C)CC(C)C | 111.144 | 32.1117 | 0.1442 | 1 | 1 | |
89,826 | 2.76306 | 1.35158 | 1.10613 | 3.4852 | 78.65 | -0.2327 | -0.0173 | 0.2153 | 1,166.2897 | 0.171285 | -403.159708 | -403.151122 | -403.150177 | -403.193201 | 33.026 | CC1CC2(CN2)CC1=O | CC1CC2(CN2)CC1=O | true | CC1CC2(CC2)CC1C | O=C1CCC2(CN2)C1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
71,520 | 2.54193 | 1.57942 | 1.46374 | 4.6127 | 74.04 | -0.2579 | -0.0091 | 0.2489 | 981.8393 | 0.123498 | -400.672287 | -400.664694 | -400.66375 | -400.704215 | 29.285 | CC12CC3C1OC23C#N | CC12CC3C1OC32C#N | false | CCC12CC3C1CC32C | C1C2C3OC2C13 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
50,779 | 6.84224 | 0.53527 | 0.52831 | 2.3585 | 80.03 | -0.2527 | -0.0318 | 0.2209 | 2,041.8202 | 0.133582 | -421.780294 | -421.770756 | -421.769812 | -421.817982 | 31.781 | O=CCC#CC1CCO1 | O=CCC#CC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
57,151 | 2.64383 | 0.91444 | 0.73334 | 3.9459 | 79.51 | -0.2667 | -0.0624 | 0.2043 | 1,526.1935 | 0.132982 | -421.779087 | -421.769323 | -421.768379 | -421.815657 | 33.082 | CC(C#CC=O)C1CO1 | CC(C#CC=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
45,851 | 2.43864 | 1.7753 | 1.04961 | 4.5994 | 66.75 | -0.2198 | -0.0192 | 0.2006 | 1,047.4798 | 0.104578 | -470.092685 | -470.085251 | -470.084307 | -470.12501 | 27.841 | O=C1NC=CNC(=O)N1 | O=C1NC=CNC(=O)N1 | true | CC1CCCCC(C)C1 | O=C1NC=CNC(=O)N1 | 127.103 | 29.3391 | -0.52 | 2 | 3 |
111,770 | 1.92296 | 1.63477 | 1.09669 | 3.5363 | 72.29 | -0.2331 | 0.0541 | 0.2872 | 1,168.7157 | 0.157356 | -460.087515 | -460.07816 | -460.077216 | -460.122069 | 33.555 | COC1C2OCC12CO | COC1C2OCC12CO | true | CCC1C2CCC12CC | C1OC2CC12 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
52,299 | 4.16296 | 0.84838 | 0.74027 | 2.9042 | 67.41 | -0.2612 | -0.0443 | 0.2169 | 1,447.4162 | 0.122854 | -475.02761 | -475.018822 | -475.017878 | -475.062624 | 30.388 | O=COCC1NCC1=O | O=COCC1NCC1=O | true | CCCCC1CCC1C | O=C1CNC1 | 129.115 | 28.8137 | -1.2997 | 4 | 1 |
126,787 | 4.54158 | 1.0659 | 0.93861 | 3.0297 | 84.93 | -0.2164 | -0.0416 | 0.1748 | 1,267.5127 | 0.137451 | -414.171341 | -414.163135 | -414.16219 | -414.205041 | 30.118 | CCN1N=CC(=N)C=N1 | CCn1ncc(=N)cn1 | false | CCC1CCC(C)CC1 | N=c1cn[nH]nc1 | 124.147 | 31.5507 | -0.22253 | 4 | 1 |
72,700 | 2.57879 | 2.03404 | 1.64506 | 0.7302 | 74.3 | -0.2417 | 0.0623 | 0.304 | 908.4311 | 0.159974 | -422.943508 | -422.936453 | -422.935509 | -422.974314 | 29.969 | CC12COC11CC(C1)O2 | CC12COC13CC(C3)O2 | false | CC12CCC13CC(C2)C3 | C1OC23CC(C2)OC13 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
68,284 | 2.31191 | 1.58838 | 1.46202 | 1.0823 | 68.99 | -0.2522 | -0.0443 | 0.2079 | 1,000.8931 | 0.132965 | -458.90574 | -458.897222 | -458.896278 | -458.939116 | 32.178 | CC12CC(O1)C2(O)C=O | CC12CC(O1)C2(O)C=O | true | CCC1(C)C2CC1(C)C2 | C1C2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
59,471 | 2.92142 | 1.01929 | 0.97311 | 1.6939 | 82.19 | -0.244 | 0.0865 | 0.3305 | 1,380.217 | 0.193346 | -404.307413 | -404.297635 | -404.296691 | -404.342499 | 36.112 | CC(C)C1OC1C1CN1 | CC(C)C1OC1C1CN1 | true | CC(C)C1CC1C1CC1 | C1NC1C1CO1 | 127.187 | 35.2897 | 0.3816 | 2 | 1 |
53,696 | 6.32353 | 0.47556 | 0.45658 | 0.9671 | 93.06 | -0.2314 | 0.064 | 0.2954 | 2,429.9994 | 0.192251 | -367.160259 | -367.149422 | -367.148478 | -367.19897 | 37.314 | CC#CCCCN1CC1 | CC#CCCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 123.199 | 39.124 | 1.1055 | 1 | 0 |
4,120 | 2.73275 | 1.81142 | 1.26962 | 1.0573 | 68.25 | -0.2454 | -0.0015 | 0.2438 | 994.3105 | 0.139744 | -400.944839 | -400.936142 | -400.935198 | -400.977986 | 31.401 | CC1OC(C)C1=NO | CC1OC(C)C1=NO | true | CCC1C(C)CC1C | N=C1COC1 | 115.132 | 29.2305 | 0.6238 | 3 | 1 |
50,597 | 2.52401 | 1.74738 | 1.40302 | 3.2111 | 66.8 | -0.24 | -0.0204 | 0.2197 | 965.2269 | 0.136582 | -458.943875 | -458.936283 | -458.935339 | -458.976722 | 28.003 | O=CC1OCC2COC12 | O=CC1OCC2COC21 | false | CCC1CCC2CCC12 | C1OCC2OCC12 | 128.127 | 29.034 | -0.4009 | 3 | 0 |
39,446 | 2.48595 | 1.91677 | 1.33372 | 1.0788 | 74.44 | -0.253 | 0.0675 | 0.3205 | 995.5844 | 0.161457 | -422.998289 | -422.991167 | -422.990223 | -423.029587 | 29.046 | C1CC23OC2COCC13 | C1CC23OC2COCC13 | true | C1CC2CCC23CC3C1 | C1CC23OC2COCC13 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
70,726 | 2.4486 | 1.59369 | 1.23507 | 1.5805 | 86.98 | -0.2319 | 0.0171 | 0.249 | 1,126.8543 | 0.196585 | -367.204248 | -367.195916 | -367.194972 | -367.236472 | 33.841 | CC12NC1CCCC=C2 | CC12C=CCCCC1N2 | false | CC12CCCCCC1C2 | C1=CC2NC2CCC1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
43,343 | 3.0673 | 1.82632 | 1.22891 | 3.9029 | 71.78 | -0.247 | -0.0532 | 0.1938 | 954.8704 | 0.11603 | -416.856776 | -416.85018 | -416.849236 | -416.88799 | 25.381 | O=C1C=CC2CN=CN12 | O=C1C=CC2CN=CN12 | true | CC1CCC2CCCC12 | O=C1C=CC2CN=CN12 | 122.127 | 33.133 | -0.2047 | 2 | 0 |
54,455 | 3.42067 | 1.39417 | 1.14238 | 2.4398 | 76.47 | -0.2332 | -0.0236 | 0.2096 | 1,097.9005 | 0.146546 | -401.880777 | -401.872684 | -401.87174 | -401.91347 | 31.334 | CC(=O)C12CN1C1CC21 | CC(=O)C12CN1C1CC12 | false | CC(C)C12CC1C1CC12 | C1C2C1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
81,231 | 2.61489 | 1.9119 | 1.48031 | 0.621 | 67.22 | -0.2421 | 0.0377 | 0.2798 | 917.0251 | 0.136835 | -458.862327 | -458.855438 | -458.854494 | -458.893187 | 28.486 | OC1C2CC11OCC1O2 | OC1C2CC13OCC3O2 | false | CC1C2CC3CCC31C2 | C1OC23CC(C2)OC13 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
69,711 | 3.99888 | 1.35919 | 1.24848 | 4.3189 | 73.6 | -0.2361 | 0.0294 | 0.2655 | 1,040.1082 | 0.136482 | -417.946193 | -417.938747 | -417.937803 | -417.97786 | 29.434 | CC12NC1C1C2OC1=N | CC12NC1C1C(=N)OC12 | false | CC1CC2C1C1CC21C | N=C1OC2C3NC3C12 | 124.143 | 31.4184 | -0.27723 | 3 | 2 |
98,182 | 2.9155 | 0.97999 | 0.93532 | 3.8726 | 68.24 | -0.2609 | -0.0276 | 0.2333 | 1,340.7188 | 0.155118 | -497.307542 | -497.296936 | -497.295992 | -497.343371 | 38.252 | CC(O)(CO)C(=O)CO | CC(O)(CO)C(=O)CO | true | CCC(C)C(C)(C)CC | 134.131 | 29.8024 | -1.7089 | 4 | 3 | |
68,469 | 2.48861 | 1.93327 | 1.31608 | 2.0275 | 70.92 | -0.2265 | -0.0275 | 0.199 | 978.1745 | 0.148937 | -439.081214 | -439.073556 | -439.072612 | -439.115503 | 30.017 | OC12CN(C1)CCC2=O | O=C1CCN2CC1(O)C2 | false | CC1CCC2CC1(C)C2 | O=C1CCN2CC1C2 | 127.143 | 31.0138 | -0.9941 | 3 | 1 |
46,565 | 2.92137 | 1.68489 | 1.31618 | 2.8566 | 79.48 | -0.2309 | -0.0182 | 0.2128 | 1,006.2228 | 0.161095 | -385.850301 | -385.843287 | -385.842343 | -385.881653 | 28.933 | O=C1CCC23CC(C2)C13 | O=C1CCC23CC(C2)C13 | true | CC1CCC23CC(C2)C13 | O=C1CCC23CC(C2)C13 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
42,921 | 2.84407 | 1.46436 | 1.16959 | 4.6057 | 73.17 | -0.2259 | -0.0232 | 0.2027 | 1,073.774 | 0.135959 | -417.927186 | -417.919394 | -417.91845 | -417.960127 | 29.446 | O=C1C2NC2C1N1CC1 | O=C1C2NC2C1N1CC1 | true | CC1C2CC2C1C1CC1 | O=C1C2NC2C1N1CC1 | 124.143 | 31.0797 | -1.4063 | 3 | 1 |
125,495 | 2.69836 | 1.46386 | 0.95466 | 4.7086 | 69.01 | -0.2439 | -0.0345 | 0.2094 | 1,155.6079 | 0.100551 | -470.042474 | -470.034468 | -470.033524 | -470.075351 | 28.619 | CC1=NN(C=O)C(=N)O1 | Cc1nn(C=O)c(=N)o1 | false | CCC1CC(C)CC1C | N=c1[nH]nco1 | 127.103 | 27.2332 | -0.69771 | 5 | 1 |
122,201 | 3.64572 | 0.72973 | 0.69791 | 2.222 | 82.61 | -0.2443 | 0.0703 | 0.3146 | 1,732.0652 | 0.203851 | -425.394147 | -425.383647 | -425.382703 | -425.430802 | 37.175 | COCCC1(C)COC1 | COCCC1(C)COC1 | true | CCCCC1(C)CCC1 | C1COC1 | 130.187 | 35.419 | 1.0594 | 2 | 0 |
22,885 | 2.13584 | 1.54851 | 1.08702 | 0.4703 | 83.39 | -0.2353 | 0.0091 | 0.2444 | 1,192.2657 | 0.17004 | -403.129368 | -403.120068 | -403.119123 | -403.163163 | 35.246 | CC1C=CC(C)C1=NO | CC1C=CC(C)C1=NO | true | CCC1C(C)CCC1C | N=C1CC=CC1 | 125.171 | 36.6895 | 1.6586 | 2 | 1 |
86,828 | 2.93273 | 1.21258 | 1.00091 | 6.5709 | 72.6 | -0.208 | 0.0378 | 0.2458 | 1,212.4696 | 0.160124 | -456.341324 | -456.332637 | -456.331693 | -456.375132 | 32.501 | [NH3+]C1CN(CC([O-])=O)C1 | [NH3+]C1CN(CC(=O)[O-])C1 | false | CC(C)CC1CC(C)C1 | C1CNC1 | 130.147 | 28.1231 | -3.3376 | 3 | 1 |
107,264 | 3.11828 | 1.39272 | 1.24522 | 1.5605 | 80.98 | -0.2399 | 0.0875 | 0.3274 | 1,117.1819 | 0.183995 | -387.043 | -387.035197 | -387.034253 | -387.075197 | 31.717 | CCC12CC1C1CC2O1 | CCC12CC1C1CC2O1 | true | CCC12CC1C1CC2C1 | C1C2OC1C1CC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
111,401 | 2.14805 | 1.52452 | 1.0917 | 3.443 | 74.96 | -0.246 | -0.0237 | 0.2223 | 1,154.4003 | 0.15823 | -422.99366 | -422.984713 | -422.983769 | -423.028072 | 32.814 | OCC1C2CC2C1C=O | O=CC1C(CO)C2CC12 | false | CCC1C(CC)C2CC12 | C1CC2CC12 | 126.155 | 31.7268 | 0.0597 | 2 | 1 |
121,039 | 5.35863 | 0.71167 | 0.65184 | 4.6575 | 79.03 | -0.2612 | 0.0169 | 0.2781 | 1,732.8518 | 0.182949 | -424.285953 | -424.276659 | -424.275714 | -424.320797 | 33.902 | CCCC1COC(=O)C1 | CCCC1COC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCCO1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
68,837 | 2.75516 | 1.44062 | 1.20593 | 1.6298 | 80.17 | -0.2223 | 0.0728 | 0.2952 | 1,126.5504 | 0.169224 | -403.092801 | -403.083817 | -403.082873 | -403.125954 | 34.484 | CC12CC3(CO3)C1(C)N2 | CC12CC3(CO3)C1(C)N2 | true | CC12CC3(CC3)C1(C)C2 | C1OC12CC1NC12 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
66,556 | 3.18341 | 1.97836 | 1.67332 | 2.4687 | 70.61 | -0.2105 | 0.0008 | 0.2113 | 836.9194 | 0.126306 | -400.666579 | -400.660405 | -400.65946 | -400.696645 | 26.411 | OC12C3C1N1C3C=CC21 | OC12C3C4C=CC1N4C32 | false | CC12C3CCC4C3C1C42 | C1=CC2C3C4C1N2C43 | 121.139 | 30.7828 | -0.6479 | 2 | 1 |
66,124 | 2.70921 | 1.46645 | 1.31216 | 1.9075 | 76.67 | -0.2341 | 0.0247 | 0.2588 | 1,048.5771 | 0.147226 | -401.886804 | -401.878471 | -401.877527 | -401.919313 | 32.794 | OC1(CCN2CC12)C#C | C#CC1(O)CCN2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CN2C1 | 123.155 | 33.7608 | -0.5614 | 2 | 1 |
108,710 | 3.45967 | 1.09644 | 0.84134 | 8.4166 | 78.91 | -0.2134 | -0.0603 | 0.1531 | 1,310.5533 | 0.123956 | -437.937985 | -437.929223 | -437.928279 | -437.971924 | 31.342 | CNC1=CC(=O)C(=O)C1 | CNC1=CC(=O)C(=O)C1 | true | CCC1CC(C)C(C)C1 | O=C1C=CCC1=O | 125.127 | 31.7737 | -0.3684 | 3 | 1 |
65,652 | 3.37055 | 0.88156 | 0.85107 | 0.1662 | 92.87 | -0.2583 | 0.0828 | 0.3412 | 1,543.507 | 0.229055 | -352.339804 | -352.330088 | -352.329143 | -352.374906 | 37.494 | CC1(CC2CCC2)CC1 | CC1(CC2CCC2)CC1 | true | CC1(CC2CCC2)CC1 | C1CC(CC2CC2)C1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
69,932 | 3.32485 | 1.5038 | 1.31291 | 1.124 | 79.18 | -0.2304 | 0.0247 | 0.255 | 1,019.9421 | 0.160778 | -385.864457 | -385.857089 | -385.856145 | -385.895808 | 30.415 | OC12CC1C1CC=CC21 | OC12CC1C1CC=CC12 | false | CC12CC1C1CCCC12 | C1=CC2C(C1)C1CC21 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
91,228 | 2.13499 | 1.68474 | 1.54168 | 2.2577 | 65.75 | -0.2637 | 0.0002 | 0.2639 | 968.0765 | 0.123242 | -474.995462 | -474.987093 | -474.986149 | -475.028469 | 31.272 | OC1CC2OC(=N)C12O | N=C1OC2CC(O)C12O | false | CC1CC2CC(C)C12C | N=C1OC2CCC12 | 129.115 | 28.1733 | -1.14183 | 4 | 3 |
116,322 | 2.98948 | 1.30359 | 1.00924 | 2.1974 | 78.6 | -0.2538 | 0.0838 | 0.3376 | 1,243.0064 | 0.18333 | -424.220216 | -424.211664 | -424.210719 | -424.253478 | 32.781 | CCC1OCCC2OC12 | CCC1OCCC2OC12 | true | CCC1CCCC2CC12 | C1CC2OC2CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
47,060 | 3.51419 | 1.37372 | 1.07217 | 2.0705 | 67.82 | -0.2401 | -0.0273 | 0.2128 | 1,086.5695 | 0.136722 | -458.958903 | -458.951481 | -458.950537 | -458.991268 | 28.27 | O=C1COC2COC2C1 | O=C1COC2COC2C1 | true | CC1CCC2CCC2C1 | O=C1COC2COC2C1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
105,883 | 2.12945 | 1.40672 | 1.24785 | 1.8174 | 77.99 | -0.2293 | 0.0661 | 0.2954 | 1,177.7422 | 0.180895 | -424.187129 | -424.177652 | -424.176708 | -424.221205 | 35.882 | CCC12C(O)C1OC2C | CCC12C(C)OC1C2O | false | CCC12C(C)CC1C2C | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
55,029 | 2.8801 | 1.05084 | 0.93855 | 3.2638 | 81.16 | -0.2432 | 0.0291 | 0.2723 | 1,346.8006 | 0.171041 | -403.160942 | -403.151679 | -403.150735 | -403.195527 | 34.793 | NC(=O)C1CC1C1CC1 | NC(=O)C1CC1C1CC1 | true | CC(C)C1CC1C1CC1 | C1CC1C1CC1 | 125.171 | 33.5154 | 0.5178 | 1 | 1 |
4,934 | 6.97724 | 1.26371 | 1.0786 | 1.2038 | 64.82 | -0.1794 | 0.0478 | 0.2272 | 1,056.9434 | 0.119022 | -399.809082 | -399.801289 | -399.800344 | -399.841018 | 28.688 | COC1=COC(N)=C1 | COc1coc(N)c1 | false | CCC1CCC(C)C1 | c1ccoc1 | 113.116 | 29.6724 | 0.8704 | 3 | 1 |
80,078 | 2.47569 | 1.92968 | 1.5714 | 3.2037 | 76.23 | -0.2137 | 0.0093 | 0.2229 | 925.1999 | 0.151015 | -401.917382 | -401.910586 | -401.909642 | -401.948238 | 28.627 | OC1C2C=CC3NC3C12 | OC1C2C=CC3NC3C12 | true | CC1C2CCC3CC3C12 | C1=CC2NC2C2CC12 | 123.155 | 32.8385 | -0.4965 | 2 | 2 |
82,893 | 2.48343 | 1.95202 | 1.45978 | 2.1643 | 77.79 | -0.2189 | 0.07 | 0.2888 | 977.988 | 0.172489 | -403.089326 | -403.081643 | -403.080698 | -403.120895 | 31.491 | CC1N2CC3CC2C13O | CC1N2CC3CC2C31O | false | CC1C2CC3CC2C31C | C1C2CN3CC2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
114,256 | 4.73311 | 0.80004 | 0.79076 | 1.2759 | 86.52 | -0.2594 | 0.0772 | 0.3366 | 1,559.0879 | 0.205865 | -388.265556 | -388.256242 | -388.255298 | -388.300029 | 35.576 | OCC1CC2(CCC2)C1 | OCC1CC2(CCC2)C1 | true | CCC1CC2(CCC2)C1 | C1CC2(C1)CCC2 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
67,781 | 2.74998 | 2.34562 | 1.65377 | 1.737 | 77.93 | -0.2295 | 0.0014 | 0.2309 | 862.2789 | 0.149581 | -364.751828 | -364.745339 | -364.744395 | -364.782094 | 27.828 | CC12C=CC3C1C1C2N31 | CC12C=CC3C1C1C2N31 | true | CC12CCC3C4C(C31)C42 | C1=CC2C3C1C1C3N21 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
33,712 | 3.85867 | 1.53727 | 1.28212 | 5.4298 | 74.64 | -0.2538 | -0.0277 | 0.2261 | 956.4064 | 0.11461 | -379.631558 | -379.62503 | -379.624086 | -379.6623 | 26.35 | N#CC12C=CC3CN1C23 | N#CC12C=CC3CN1C32 | false | CCC12CCC3CC1C32 | C1=CC2C3C1CN23 | 118.139 | 31.468 | 0.13258 | 2 | 0 |
5,225 | 6.61231 | 1.09154 | 0.99985 | 1.4153 | 70.46 | -0.2355 | 0.0088 | 0.2443 | 1,194.2203 | 0.143201 | -363.906862 | -363.899089 | -363.898145 | -363.939958 | 27.799 | CCCC1=NC=CO1 | CCCc1ncco1 | false | CCCC1CCCC1 | c1cocn1 | 111.144 | 30.498 | 1.6271 | 2 | 0 |
119,285 | 2.45109 | 1.13389 | 0.91787 | 4.3649 | 83.57 | -0.2369 | 0.0295 | 0.2664 | 1,386.9046 | 0.182506 | -383.267857 | -383.258158 | -383.257214 | -383.302743 | 35.676 | CCNC1(CCC1)C#N | CCNC1(C#N)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 124.187 | 35.8717 | 1.04218 | 2 | 1 |
98,898 | 3.94238 | 1.00355 | 0.92688 | 2.2992 | 72.14 | -0.2469 | 0.0142 | 0.2612 | 1,332.9433 | 0.159512 | -460.199632 | -460.190446 | -460.189502 | -460.23539 | 32.013 | COC(=O)C1CCCO1 | COC(=O)C1CCCO1 | true | CCC(C)C1CCCC1 | C1CCOC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
67,645 | 3.26033 | 1.76605 | 1.58006 | 1.5327 | 77.59 | -0.2202 | 0.0887 | 0.3089 | 931.1972 | 0.161352 | -385.847374 | -385.840625 | -385.83968 | -385.878062 | 28.431 | CC12C3OC4CC(C13)C24 | CC12C3OC4CC(C41)C32 | false | CC12C3CC4CC(C41)C32 | C1C2OC3C4C1C2C34 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
26,783 | 3.68359 | 1.08364 | 0.84172 | 0.6338 | 87.35 | -0.1823 | 0.0006 | 0.1829 | 1,314.3938 | 0.122793 | -400.760112 | -400.750792 | -400.749848 | -400.794125 | 34.068 | CC1=C(O)C=C(N1)C#C | C#Cc1cc(O)c(C)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 121.139 | 35.1295 | 1.01002 | 1 | 2 |
114,717 | 2.68093 | 1.43932 | 1.11687 | 3.9058 | 72.39 | -0.2412 | 0.0078 | 0.2491 | 1,133.324 | 0.148279 | -439.106083 | -439.097776 | -439.096831 | -439.139648 | 30.6 | CCN1CC2OC2C1=O | CCN1CC2OC2C1=O | true | CCC1CC2CC2C1C | O=C1NCC2OC12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
63,232 | 2.47174 | 1.59869 | 1.34445 | 1.2417 | 87.04 | -0.2206 | 0.0216 | 0.2423 | 1,094.749 | 0.194798 | -367.201143 | -367.192471 | -367.191527 | -367.233765 | 34.778 | CC1(C)C=CCN2CC12 | CC1(C)C=CCN2CC21 | false | CC1(C)CCCC2CC21 | C1=CCN2CC2C1 | 123.199 | 38.282 | 1.2666 | 1 | 0 |
47,571 | 2.58235 | 1.62523 | 1.09889 | 3.6802 | 72.5 | -0.2373 | -0.0306 | 0.2067 | 1,088.8372 | 0.148705 | -439.055577 | -439.047863 | -439.046919 | -439.087963 | 29.744 | O=C1COCC2CN2C1 | O=C1COCC2CN2C1 | true | CC1CCCC2CC2C1 | O=C1COCC2CN2C1 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
124,717 | 5.04305 | 1.01773 | 0.85133 | 3.5328 | 77.54 | -0.2098 | -0.0073 | 0.2025 | 1,303.8207 | 0.125977 | -430.272654 | -430.264081 | -430.263137 | -430.306316 | 30.889 | CC(N)=NC1=NNN=C1 | CC(N)=Nc1cn[nH]n1 | false | CC(C)CC1CCCC1 | c1cn[nH]n1 | 125.135 | 33.3391 | -0.1867 | 3 | 2 |
128,014 | 2.67264 | 1.6148 | 1.0153 | 2.2224 | 72.81 | -0.2639 | -0.0598 | 0.204 | 1,097.3459 | 0.099529 | -466.105864 | -466.097425 | -466.096481 | -466.140317 | 29.38 | CN=C1ON=NNC1=N | CN=c1onn[nH]c1=N | false | CCC1CCCCC1C | N=c1[nH]nnoc1=N | 127.107 | 25.9904 | -1.59233 | 5 | 2 |
45,814 | 3.10474 | 1.70811 | 1.18519 | 3.162 | 63.72 | -0.264 | -0.0243 | 0.2396 | 970.9989 | 0.101497 | -473.832658 | -473.82563 | -473.824686 | -473.864708 | 26.257 | O=C1OC=NC2CC2O1 | O=C1OC=NC2CC2O1 | true | CC1CCCC2CC2C1 | O=C1OC=NC2CC2O1 | 127.099 | 28.251 | 0.3224 | 4 | 0 |
57,132 | 3.66175 | 0.76173 | 0.65026 | 1.5578 | 95.53 | -0.239 | -0.0149 | 0.2241 | 1,697.2027 | 0.145074 | -364.724745 | -364.71515 | -364.714206 | -364.759587 | 35.185 | CC(C#CC#C)N1CC1 | C#CC#CC(C)N1CC1 | false | CCCCC(C)C1CC1 | C1CN1 | 119.167 | 37.644 | 0.3271 | 1 | 0 |
124,735 | 3.61916 | 1.06557 | 0.95485 | 4.7743 | 72.2 | -0.2188 | 0.007 | 0.2258 | 1,267.8706 | 0.136916 | -451.320519 | -451.311806 | -451.310862 | -451.354155 | 32.43 | CC([NH3+])C1=NOC(=N)[N-]1 | CC([NH3+])c1noc(=N)[n-]1 | false | CC1CCC(C(C)C)C1 | N=c1[n-]cno1 | 128.135 | 26.9808 | -1.58583 | 3 | 2 |
22,428 | 2.81504 | 1.25348 | 1.01114 | 2.1492 | 70.81 | -0.2222 | 0.0124 | 0.2346 | 1,169.9551 | 0.121254 | -474.932337 | -474.923293 | -474.922349 | -474.96578 | 33.793 | ON=C1CC2(O)CC12O | ON=C1CC2(O)CC12O | true | CCC1CC2(C)CC12C | N=C1CC2CC12 | 129.115 | 28.3551 | -0.9138 | 4 | 3 |
125,370 | 2.4244 | 1.75699 | 1.03153 | 4.5583 | 79.98 | -0.2212 | -0.0301 | 0.1911 | 1,131.5025 | 0.136597 | -418.056302 | -418.047718 | -418.046774 | -418.089467 | 31.717 | CC1=CNN=C(C)C1=O | Cc1c[nH]nc(C)c1=O | false | CC1CCCC(C)C1C | O=c1cc[nH]nc1 | 124.143 | 34.3317 | 0.38674 | 2 | 1 |
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