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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
102,532 | 2.14756 | 1.1409 | 0.79537 | 3.0627 | 83.01 | -0.2459 | -0.0174 | 0.2285 | 1,494.471 | 0.202803 | -425.43724 | -425.425958 | -425.425014 | -425.474452 | 40.064 | CCC(CO)C(C)C=O | CCC(CO)C(C)C=O | true | CCC(C)C(CC)CC | 130.187 | 36.0948 | 0.8399 | 2 | 1 | |
45,980 | 3.31002 | 1.34055 | 1.03711 | 0.6961 | 74.77 | -0.2448 | -0.052 | 0.1928 | 1,112.5955 | 0.125046 | -437.912652 | -437.90487 | -437.903926 | -437.945554 | 29.23 | N=C1OCC(=O)CC=C1 | N=C1C=CCC(=O)CO1 | false | CC1CCCC(C)CC1 | N=C1C=CCC(=O)CO1 | 125.127 | 32.4427 | 0.50927 | 3 | 1 |
75,040 | 2.5152 | 1.66962 | 1.18622 | 1.7546 | 84.98 | -0.2111 | -0.0257 | 0.1853 | 1,097.1208 | 0.160207 | -385.886306 | -385.878274 | -385.87733 | -385.918767 | 31.267 | CC1=CC=CCC2OC12 | CC1=CC=CCC2OC12 | true | CC1CCCCC2CC12 | C1=CCC2OC2C=C1 | 122.167 | 36.175 | 1.66 | 1 | 0 |
115,553 | 2.59198 | 1.15088 | 1.08248 | 2.2953 | 78.54 | -0.2523 | 0.026 | 0.2783 | 1,252.7652 | 0.15544 | -422.960303 | -422.950296 | -422.949352 | -422.995666 | 35.904 | COC1COC1(C)C#C | C#CC1(C)OCC1OC | false | CCC1CCC1(C)CC | C1COC1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
116,367 | 3.22191 | 1.20047 | 0.9252 | 1.5593 | 77.48 | -0.2441 | 0.0152 | 0.2593 | 1,297.5491 | 0.171538 | -440.296286 | -440.287476 | -440.286532 | -440.330125 | 32.707 | CCC1OCCN=CO1 | CCC1OC=NCCO1 | false | CCC1CCCCCC1 | C1=NCCOCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
11,884 | 4.4304 | 1.66232 | 1.38164 | 4.1862 | 65.05 | -0.2617 | 0.0145 | 0.2762 | 904.4651 | 0.131254 | -383.777504 | -383.770622 | -383.769678 | -383.8087 | 26.497 | O=C1CCC2(CC2)O1 | O=C1CCC2(CC2)O1 | true | CC1CCC2(CC2)C1 | O=C1CCC2(CC2)O1 | 112.128 | 27.291 | 0.856 | 2 | 0 |
29,927 | 2.07155 | 1.87844 | 0.99739 | 3.0858 | 86.17 | -0.2086 | -0.0056 | 0.203 | 1,165.382 | 0.135271 | -380.891317 | -380.882053 | -380.881109 | -380.925662 | 33.032 | CN1C=NC(C)=C1C#C | C#Cc1c(C)ncn1C | false | CCC1C(C)CCC1C | c1c[nH]cn1 | 120.155 | 35.88 | 0.70982 | 2 | 0 |
30,493 | 3.86133 | 1.1494 | 0.89124 | 4.3159 | 85.57 | -0.1874 | -0.0228 | 0.1646 | 1,279.4095 | 0.136494 | -418.040585 | -418.031987 | -418.031043 | -418.073888 | 32.224 | CN=C1OC=CC(N)=C1 | CN=c1cc(N)cco1 | false | CCC1CCCC(C)C1 | N=c1cccco1 | 124.143 | 34.6074 | 0.3923 | 3 | 1 |
123,892 | 3.62025 | 1.58404 | 1.14476 | 1.8019 | 74.33 | -0.2336 | 0.0216 | 0.2552 | 1,027.7205 | 0.14048 | -418.031021 | -418.024223 | -418.023279 | -418.062336 | 26.592 | C1CN2N=CC=C2CO1 | c1cc2n(n1)CCOC2 | false | C1CCC2CCCC2C1 | c1cc2n(n1)CCOC2 | 124.143 | 31.883 | 0.4133 | 3 | 0 |
131,732 | 4.9864 | 1.04368 | 0.86768 | 3.0326 | 68.55 | -0.2479 | -0.0808 | 0.1671 | 1,237.5481 | 0.101812 | -470.019532 | -470.011675 | -470.010731 | -470.052501 | 28.28 | OCC1=NNC(=O)C=N1 | O=c1cnc(CO)n[nH]1 | false | CCC1CCC(C)CC1 | O=c1cncn[nH]1 | 127.103 | 28.5755 | -1.3428 | 4 | 2 |
95,128 | 2.45358 | 1.52155 | 1.12973 | 3.9966 | 76.03 | -0.2452 | -0.0191 | 0.2261 | 1,118.0991 | 0.159434 | -423.039477 | -423.031016 | -423.030072 | -423.072471 | 32.278 | OC1CCC2CC12C=O | O=CC12CC1CCC2O | false | CCC12CC1CCC2C | C1CC2CC2C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
97,205 | 2.2268 | 1.47849 | 1.11988 | 2.4009 | 84.91 | -0.2393 | 0.0371 | 0.2764 | 1,226.4092 | 0.193341 | -404.380224 | -404.370152 | -404.369208 | -404.416306 | 36.653 | CN=C1OCCC1(C)C | CN=C1OCCC1(C)C | true | CCC1CCCC1(C)C | N=C1CCCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
55,669 | 2.72223 | 1.03778 | 0.87487 | 5.6822 | 60.72 | -0.2865 | -0.0569 | 0.2296 | 1,287.1461 | 0.086429 | -489.930909 | -489.9216 | -489.920655 | -489.966605 | 31.12 | NC(=O)OC(C=O)C#N | N#CC(C=O)OC(N)=O | false | CCC(CC)CC(C)C | 128.087 | 26.1334 | -0.82722 | 4 | 1 | |
27,180 | 3.21721 | 1.3072 | 0.98904 | 1.7142 | 69.29 | -0.1999 | 0.0177 | 0.2176 | 1,140.4514 | 0.11409 | -453.957964 | -453.950282 | -453.949338 | -453.990664 | 28.573 | OC1=C(NC=N1)C1CO1 | Oc1nc[nH]c1C1CO1 | false | CC1CCCC1C1CC1 | c1ncc(C2CO2)[nH]1 | 126.115 | 28.9455 | 0.1866 | 3 | 2 |
21,446 | 5.92523 | 1.50656 | 1.20115 | 5.5158 | 65.75 | -0.2206 | -0.013 | 0.2076 | 929.9795 | 0.097008 | -394.768122 | -394.761219 | -394.760275 | -394.800184 | 24.697 | N=CNC1=CC=NO1 | N=CNc1ccno1 | false | CCCC1CCCC1 | c1cnoc1 | 111.104 | 28.9094 | 0.69357 | 3 | 2 |
10,532 | 2.68379 | 1.34868 | 1.04429 | 2.6529 | 71.32 | -0.2588 | 0.0706 | 0.3294 | 1,185.1741 | 0.175534 | -386.113631 | -386.104061 | -386.103117 | -386.148595 | 34.346 | OCCC1(CO)CC1 | OCCC1(CO)CC1 | true | CCCC1(CC)CC1 | C1CC1 | 116.16 | 30.4556 | 0.1413 | 2 | 2 |
32,912 | 4.12325 | 0.8412 | 0.73605 | 1.8115 | 83.46 | -0.2231 | 0.0132 | 0.2363 | 1,612.5896 | 0.170742 | -403.205862 | -403.196393 | -403.195449 | -403.241206 | 33.791 | CCCC1=NC=C(C)O1 | CCCc1ncc(C)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 125.171 | 35.235 | 1.93552 | 2 | 0 |
36,394 | 4.83135 | 0.79102 | 0.74104 | 0.6277 | 89.49 | -0.2549 | 0.0548 | 0.3097 | 1,579.1883 | 0.181328 | -349.898385 | -349.889216 | -349.888272 | -349.932766 | 35.256 | C#CCC1CC2(CC2)C1 | C#CCC1CC2(CC2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CC2 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
64,898 | 2.04709 | 1.72424 | 1.09465 | 5.2116 | 75.19 | -0.2887 | -0.0138 | 0.2749 | 1,112.0546 | 0.122539 | -396.934137 | -396.924721 | -396.923777 | -396.968132 | 33.609 | CC1(NC1(C)C#N)C#N | CC1(C#N)NC1(C)C#N | false | CCC1(C)CC1(C)CC | C1CN1 | 121.143 | 31.1717 | 0.15416 | 3 | 1 |
743 | 9.72565 | 3.72581 | 2.7397 | 2.7404 | 40.37 | -0.3198 | -0.0698 | 0.25 | 446.7216 | 0.061106 | -317.361117 | -317.356099 | -317.355155 | -317.389628 | 16.782 | CC1=NON=N1 | Cc1nnon1 | false | CC1CCCC1 | c1nnon1 | 85.066 | 16.83 | -0.22698 | 4 | 0 |
68,058 | 1.99295 | 1.79724 | 1.13207 | 1.8638 | 82.63 | -0.2497 | 0.0475 | 0.2972 | 1,130.9776 | 0.157146 | -385.815852 | -385.806891 | -385.805947 | -385.848841 | 35.106 | CC12CC(O)(C1)C2C#C | C#CC1C2(C)CC1(O)C2 | false | CCC1C2(C)CC1(C)C2 | C1C2CC1C2 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
119,834 | 4.29308 | 0.85762 | 0.79039 | 1.5963 | 81.02 | -0.2124 | 0.0651 | 0.2774 | 1,555.4479 | 0.183319 | -420.436482 | -420.426988 | -420.426044 | -420.471357 | 34.781 | CCOC1=NCC(C)N1 | CCOC1=NCC(C)N1 | true | CCCC1CCC(C)C1 | C1=NCCN1 | 128.175 | 36.5257 | 0.3706 | 3 | 1 |
23,816 | 3.37026 | 2.28692 | 1.36243 | 1.1002 | 58.62 | -0.2455 | -0.0661 | 0.1793 | 791.0759 | 0.072267 | -438.642949 | -438.636876 | -438.635931 | -438.673333 | 22.634 | FC1=CON=CC1=N | N=c1cnocc1F | false | CC1CCCCC1C | N=c1cconc1 | 114.079 | 22.3157 | 0.29317 | 3 | 1 |
133,631 | 3.87146 | 0.70036 | 0.68633 | 2.2152 | 65.06 | -0.2862 | 0.0884 | 0.3746 | 1,639.3433 | 0.143782 | -533.456379 | -533.447373 | -533.446428 | -533.491578 | 32.67 | FC(F)(F)CCC1CC1 | FC(F)(F)CCC1CC1 | true | CC(C)(C)CCC1CC1 | C1CC1 | 138.132 | 28.013 | 2.7389 | 0 | 0 |
89,981 | 2.58726 | 1.25692 | 1.11609 | 0.141 | 92.28 | -0.259 | 0.0785 | 0.3375 | 1,284.5307 | 0.229046 | -352.344828 | -352.335277 | -352.334333 | -352.378763 | 37.509 | CC1CC2(CCC2)C1C | CC1CC2(CCC2)C1C | true | CC1CC2(CCC2)C1C | C1CC2(C1)CCC2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
59,209 | 3.26367 | 1.19037 | 1.08109 | 1.305 | 82.51 | -0.2229 | 0.0155 | 0.2384 | 1,214.4545 | 0.182991 | -387.051789 | -387.043352 | -387.042408 | -387.084807 | 33.615 | CC(O)C1C2CC1C=C2 | CC(O)C1C2C=CC1C2 | false | CC(C)C1C2CCC1C2 | C1=CC2CC1C2 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
6,192 | 3.76424 | 1.54826 | 1.46356 | 3.2021 | 72.33 | -0.2537 | 0.0326 | 0.2863 | 963.562 | 0.165804 | -365.097538 | -365.089464 | -365.08852 | -365.129558 | 31.032 | CC1(C)COC(=N)C1 | CC1(C)COC(=N)C1 | true | CC1CCC(C)(C)C1 | N=C1CCCO1 | 113.16 | 32.0767 | 1.41017 | 2 | 1 |
18,253 | 4.52059 | 1.67189 | 1.37378 | 2.7628 | 65.49 | -0.2486 | -0.0093 | 0.2393 | 911.4802 | 0.130198 | -383.701367 | -383.694134 | -383.69319 | -383.733151 | 26.728 | COC1C=CC2OC12 | COC1C=CC2OC12 | true | CCC1CCC2CC12 | C1=CC2OC2C1 | 112.128 | 28.598 | 0.3386 | 2 | 0 |
37,956 | 3.06349 | 2.03773 | 1.54392 | 3.9397 | 68.17 | -0.237 | -0.0104 | 0.2266 | 860.7675 | 0.125972 | -437.802904 | -437.796492 | -437.795548 | -437.833388 | 26.301 | C1CN=C2OC3C(O1)C23 | C1COC2C3OC(=N1)C23 | false | C1CCC2C3CC(C1)C23 | C1COC2C3OC(=N1)C23 | 125.127 | 30.405 | -0.1877 | 3 | 0 |
220 | 4.48834 | 2.74542 | 2.74525 | 3.9525 | 56.9 | -0.3156 | 0.0438 | 0.3594 | 602.0353 | 0.129886 | -250.585843 | -250.578524 | -250.57758 | -250.616127 | 26.404 | CC(C)(C)C#N | CC(C)(C)C#N | true | CCC(C)(C)C | 83.134 | 25.068 | 1.55608 | 1 | 0 | |
82,583 | 2.296 | 2.19244 | 1.73949 | 1.0381 | 80.04 | -0.2226 | -0.0083 | 0.2143 | 894.0806 | 0.161654 | -385.836977 | -385.83012 | -385.829176 | -385.867696 | 29.093 | OC1C2CC3=CCC1C23 | OC1C2CC=C3CC1C32 | false | CC1C2CCC3CC1C32 | C1=C2CC3CC(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
76,518 | 2.91024 | 1.26645 | 1.21832 | 3.0767 | 72.25 | -0.2327 | 0.0258 | 0.2586 | 1,116.0969 | 0.147383 | -439.077355 | -439.068795 | -439.067851 | -439.110554 | 31.941 | CC1C(O)C11CN=CO1 | CC1C(O)C12CN=CO2 | false | CC1C(C)C12CCCC2 | C1=NCC2(CC2)O1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
22,986 | 2.50411 | 1.16865 | 0.96802 | 2.9681 | 73.15 | -0.2312 | -0.021 | 0.2103 | 1,257.8364 | 0.133619 | -455.08792 | -455.078511 | -455.077567 | -455.123223 | 33.344 | CC(=O)C1NCC1=NO | CC(=O)C1NCC1=NO | true | CCC1CCC1C(C)C | N=C1CNC1 | 128.131 | 31.6932 | -0.6226 | 4 | 2 |
60,902 | 3.14618 | 1.1331 | 1.0396 | 3.6345 | 80.57 | -0.2379 | 0.0287 | 0.2665 | 1,245.2898 | 0.170903 | -403.143877 | -403.134929 | -403.133985 | -403.177959 | 33.14 | CN(C=O)C12CC1CC2 | CN(C=O)C12CCC1C2 | false | CCC(C)C12CCC1C2 | C1CC2CC12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
35,301 | 5.77504 | 0.99068 | 0.92875 | 1.5854 | 84.12 | -0.238 | 0.0046 | 0.2426 | 1,240.519 | 0.122279 | -363.494243 | -363.485881 | -363.484937 | -363.526994 | 32.197 | C#CC1CC2(CN12)C#C | C#CC1CC2(C#C)CN12 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 117.151 | 35.508 | 0.0795 | 1 | 0 |
122,497 | 4.67301 | 0.62441 | 0.57741 | 2.6356 | 75.4 | -0.2616 | -0.0433 | 0.2184 | 1,912.5323 | 0.155473 | -460.136301 | -460.126217 | -460.125273 | -460.172967 | 34.458 | CCOCC1OC1C=O | CCOCC1OC1C=O | true | CCCCC1CC1CC | C1CO1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
40,027 | 3.37439 | 1.56608 | 1.45634 | 1.7848 | 81.29 | -0.2195 | 0.0878 | 0.3073 | 989.0292 | 0.17383 | -365.960619 | -365.953742 | -365.952797 | -365.991574 | 29.143 | C1CC11CC2CN3C2C13 | C1C2CC3(CC3)C3C2N13 | false | C1C2CC3(CC3)C3C1C23 | C1C2CC3(CC3)C3C2N13 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
110,929 | 2.41416 | 1.17724 | 0.97534 | 2.7197 | 82.03 | -0.232 | 0.0673 | 0.2993 | 1,337.4391 | 0.194376 | -404.293631 | -404.284178 | -404.283234 | -404.328293 | 35.528 | CCC1C2CC(CO)N12 | CCC1C2CC(CO)N12 | true | CCC1CC2C(CC)C12 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
12,303 | 3.10643 | 2.3628 | 1.41469 | 3.7198 | 56.2 | -0.2627 | -0.0769 | 0.1858 | 815.2946 | 0.096103 | -435.744712 | -435.737953 | -435.737009 | -435.776308 | 24.375 | N=C1OCOCC1=O | N=C1OCOCC1=O | true | CC1CCCCC1C | N=C1OCOCC1=O | 115.088 | 24.6377 | -0.46293 | 4 | 1 |
46,524 | 3.81161 | 1.23938 | 1.06822 | 4.8716 | 68.88 | -0.2398 | 0.061 | 0.3008 | 1,120.2088 | 0.137897 | -455.168843 | -455.160745 | -455.159801 | -455.202172 | 30.155 | O=C1NCC2(CO2)CN1 | O=C1NCC2(CN1)CO2 | false | CC1CCC2(CC1)CC2 | O=C1NCC2(CN1)CO2 | 128.131 | 30.0844 | -0.9318 | 2 | 2 |
35,113 | 3.1145 | 1.39075 | 1.08598 | 4.4244 | 80.68 | -0.2627 | 0.0025 | 0.2652 | 1,118.0324 | 0.15009 | -364.830129 | -364.822485 | -364.821541 | -364.862459 | 29.768 | N#CC1C=CCC2CC12 | N#CC1C=CCC2CC12 | true | CCC1CCCC2CC12 | C1=CCC2CC2C1 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
116,042 | 2.58553 | 1.45354 | 1.06289 | 2.8136 | 73.54 | -0.2455 | 0.0079 | 0.2533 | 1,168.0724 | 0.158866 | -460.152535 | -460.143628 | -460.142684 | -460.186137 | 33.039 | COC1OCC=CC1O | COC1OCC=CC1O | true | CCC1CCCCC1C | C1=CCOCC1 | 130.143 | 31.8958 | -0.0938 | 3 | 1 |
19,251 | 2.81409 | 2.14906 | 1.65234 | 2.6239 | 71.49 | -0.2379 | -0.0202 | 0.2177 | 863.4848 | 0.153207 | -347.783803 | -347.775958 | -347.775014 | -347.816233 | 29.194 | CC1C2CC2C1C=O | CC1C(C=O)C2CC12 | false | CCC1C(C)C2CC12 | C1CC2CC12 | 110.156 | 30.315 | 1.0873 | 1 | 0 |
62,962 | 2.06572 | 1.90543 | 1.44431 | 2.594 | 78.78 | -0.2309 | 0.0696 | 0.3004 | 1,026.9773 | 0.16951 | -403.084674 | -403.076054 | -403.07511 | -403.117092 | 34.461 | CC1(O)C2CN2C11CC1 | CC1(O)C2CN2C12CC2 | false | CC1(C)C2CC2C12CC2 | C1C2CC3(CC3)N12 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
103,446 | 3.53363 | 1.20364 | 1.18319 | 1.3521 | 75.27 | -0.2415 | -0.0037 | 0.2378 | 1,125.9259 | 0.160173 | -419.187767 | -419.179394 | -419.17845 | -419.220563 | 32.123 | CC1(CO)C2CN=CN12 | CC1(CO)C2CN=CN21 | false | CCC1(C)C2CCCC21 | C1=NCC2CN12 | 126.159 | 34.4768 | -0.5365 | 3 | 1 |
4,021 | 3.26732 | 1.40667 | 1.10398 | 3.6702 | 68.16 | -0.2637 | -0.0096 | 0.2542 | 1,073.4763 | 0.128017 | -379.902336 | -379.89309 | -379.892146 | -379.936783 | 32.14 | CC(C#N)C(C)=NO | CC(=NO)C(C)C#N | false | CCC(C)C(C)CC | 112.132 | 29.6725 | 0.99618 | 3 | 1 | |
37,305 | 2.86181 | 2.22191 | 1.85199 | 1.794 | 73.68 | -0.2205 | 0.0159 | 0.2364 | 813.4185 | 0.138983 | -384.651616 | -384.645751 | -384.644807 | -384.68145 | 25.614 | O1C2C1C1C=CC3C2C13 | C1=CC2C3C1C1OC1C23 | false | C1CC2C3C1C1CC1C23 | C1=CC2C3C1C1OC1C23 | 120.151 | 31.761 | 0.8156 | 1 | 0 |
41,886 | 2.45009 | 1.90109 | 1.4297 | 3.2933 | 71.66 | -0.2353 | 0.0197 | 0.255 | 959.6581 | 0.150172 | -439.065551 | -439.058172 | -439.057227 | -439.097556 | 28.264 | C1OC2CN=COCC12 | C1=NCC2OCC2CO1 | false | C1CCC2CCC2CC1 | C1=NCC2OCC2CO1 | 127.143 | 32.541 | 0.0599 | 3 | 0 |
93,739 | 2.94313 | 1.25865 | 1.12025 | 2.3404 | 71.62 | -0.2462 | -0.0323 | 0.2139 | 1,171.5931 | 0.156425 | -460.182267 | -460.172796 | -460.171852 | -460.217302 | 34.053 | CC1OCC(C)(O1)C=O | CC1OCC(C)(C=O)O1 | false | CCC1(C)CCC(C)C1 | C1COCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
104,345 | 3.04738 | 1.30929 | 1.17016 | 1.4523 | 79.85 | -0.2434 | 0.0236 | 0.267 | 1,163.3251 | 0.181594 | -424.230758 | -424.221626 | -424.220681 | -424.264126 | 35.062 | COC1(C)CC=CCO1 | COC1(C)CC=CCO1 | true | CCC1(C)CCCCC1 | C1=CCOCC1 | 128.171 | 35.123 | 1.3255 | 2 | 0 |
77,784 | 2.8371 | 1.36809 | 1.09385 | 4.5254 | 77.07 | -0.2649 | -0.0259 | 0.239 | 1,113.9751 | 0.124009 | -396.902252 | -396.894002 | -396.893057 | -396.935087 | 30.735 | CC1N2C(=N)CC12C#N | CC1N2C(=N)CC12C#N | true | CCC12CC(C)C1C2C | N=C1CC2CN12 | 121.143 | 31.9887 | 0.33385 | 2 | 1 |
11,685 | 5.4561 | 1.4777 | 1.34592 | 3.6411 | 66.34 | -0.2554 | -0.0245 | 0.2309 | 889.1917 | 0.094121 | -361.406196 | -361.399253 | -361.398309 | -361.437264 | 26.289 | O=C1CC2(CN12)C#C | C#CC12CC(=O)N1C2 | false | CCC12CC(C)C1C2 | O=C1CC2CN12 | 107.112 | 27.894 | -0.3957 | 1 | 0 |
37,199 | 2.64481 | 2.00399 | 1.71355 | 1.7119 | 77.02 | -0.2238 | 0.0662 | 0.29 | 897.9211 | 0.160204 | -385.795385 | -385.788439 | -385.787495 | -385.826265 | 29.094 | C1CC23CCC12C1OC31 | C1CC23CCC12C1OC13 | false | C1C2C1C13CCC21CC3 | C1CC23CCC12C1OC13 | 122.167 | 31.995 | 1.3278 | 1 | 0 |
91,587 | 3.16314 | 1.10997 | 0.95399 | 2.5674 | 69.42 | -0.2496 | -0.0054 | 0.2442 | 1,242.141 | 0.133487 | -458.935793 | -458.927185 | -458.926241 | -458.96954 | 31.36 | CC1OC2CC12OC=O | CC1OC2CC12OC=O | true | CCCC12CC1CC2C | C1OC2CC12 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
118,956 | 3.16144 | 0.89421 | 0.84624 | 2.2495 | 74.78 | -0.2457 | 0.0567 | 0.3024 | 1,466.073 | 0.179802 | -461.338109 | -461.327712 | -461.326767 | -461.374064 | 37.478 | CC1OCC1(O)CCO | CC1OCC1(O)CCO | true | CCCC1(C)CCC1C | C1COC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
64,321 | 2.67603 | 1.46764 | 1.19712 | 1.5237 | 75.37 | -0.2507 | 0.0043 | 0.255 | 1,108.3385 | 0.171316 | -440.29316 | -440.284377 | -440.283433 | -440.326143 | 34.061 | CC1(O)CCN=COC1 | CC1(O)CCN=COC1 | true | CC1(C)CCCCCC1 | C1=NCCCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
49,310 | 3.30153 | 1.18355 | 0.90227 | 3.3065 | 73.74 | -0.2539 | -0.0621 | 0.1917 | 1,236.2723 | 0.136239 | -458.966233 | -458.958158 | -458.957214 | -458.999519 | 29.542 | O=CC1=CCOCOC1 | O=CC1=CCOCOC1 | true | CCC1CCCCCC1 | C1=CCOCOC1 | 128.127 | 30.918 | 0.116 | 3 | 0 |
110,464 | 3.84217 | 1.35409 | 1.22044 | 1.8971 | 79.97 | -0.2216 | 0.076 | 0.2976 | 1,095.8371 | 0.172876 | -365.957753 | -365.950417 | -365.949472 | -365.989628 | 29.702 | CCC1C2C3C2N2C3C12 | CCC1C2C3C2N2C1C32 | false | CCC1C2C3C2C2C1C32 | C1C2C3C2N2C1C32 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
88,791 | 2.85743 | 1.31545 | 1.08177 | 1.0599 | 77.13 | -0.2315 | 0.0175 | 0.249 | 1,171.525 | 0.159484 | -419.170643 | -419.162089 | -419.161145 | -419.204085 | 32.145 | CC1CN1C1COC1=N | CC1CN1C1COC1=N | true | CC1CCC1C1CC1C | N=C1OCC1N1CC1 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
48,194 | 2.67492 | 0.83015 | 0.65356 | 3.219 | 83.21 | -0.27 | -0.0732 | 0.1969 | 1,580.8444 | 0.074041 | -398.299653 | -398.290501 | -398.289556 | -398.334864 | 31.043 | O=CC(C#N)C#CC#C | C#CC#CC(C#N)C=O | false | CCCCC(CC)CC | 117.107 | 31.776 | -0.03832 | 2 | 0 | |
103,012 | 2.18311 | 1.43765 | 1.20355 | 2.8697 | 66.4 | -0.2566 | -0.004 | 0.2525 | 1,094.6577 | 0.121844 | -474.989126 | -474.979779 | -474.978835 | -475.023095 | 33.628 | COC1(C#N)C(O)C1O | COC1(C#N)C(O)C1O | true | CCC1(CC)C(C)C1C | C1CC1 | 129.115 | 27.3666 | -1.36942 | 4 | 2 |
67,582 | 2.2865 | 2.23725 | 1.53502 | 1.3583 | 74.03 | -0.2188 | 0.0683 | 0.2872 | 925.6558 | 0.147982 | -401.889876 | -401.882401 | -401.881457 | -401.921243 | 30.324 | CC12C3C4C(CN13)C24O | CC12C3C4C(CN31)C42O | false | CC12C3CC4C(C31)C42C | C1C2C3C2C2C3N12 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
131,300 | 4.34943 | 1.01846 | 0.91031 | 3.017 | 61.22 | -0.2785 | -0.0486 | 0.2299 | 1,200.7243 | 0.078818 | -464.971968 | -464.964515 | -464.96357 | -465.005066 | 26.042 | OC1=NN(CC#N)N=N1 | N#CCn1nnc(O)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 125.091 | 25.0948 | -1.09772 | 6 | 1 |
60,342 | 2.8911 | 0.72651 | 0.68382 | 1.3814 | 92.7 | -0.2613 | 0.0706 | 0.332 | 1,860.5452 | 0.24862 | -390.70955 | -390.697517 | -390.696572 | -390.746938 | 44.993 | CC(O)CCC(C)(C)C | CC(O)CCC(C)(C)C | true | CC(C)CCC(C)(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
73,364 | 2.45581 | 1.96199 | 1.58926 | 1.3119 | 72.66 | -0.2341 | 0.0636 | 0.2977 | 927.8977 | 0.161424 | -423.020642 | -423.013415 | -423.012471 | -423.051866 | 29.821 | OC12CCC3C(OC1)C23 | OC12CCC3C(OC1)C32 | false | CC12CCC3C(CC1)C32 | C1CC2C3OCC1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
40,544 | 3.52862 | 1.19784 | 1.02437 | 0.3062 | 89.71 | -0.2081 | 0.0293 | 0.2374 | 1,243.5147 | 0.184497 | -349.944139 | -349.936244 | -349.9353 | -349.976723 | 31.772 | C1CC1C1=CCC2CC12 | C1=C(C2CC2)C2CC2C1 | false | C1CC1C1CCC2CC21 | C1=C(C2CC2)C2CC2C1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
130,241 | 3.2605 | 1.48133 | 1.01944 | 2.5041 | 70.93 | -0.2291 | -0.0469 | 0.1822 | 1,078.3505 | 0.102472 | -466.178933 | -466.171114 | -466.17017 | -466.211365 | 29.833 | NC1=NOC(=N)NC1=N | N=c1[nH]c(=N)c(N)no1 | false | CC1CCC(C)C(C)C1 | N=c1cnoc(=N)[nH]1 | 127.107 | 26.9755 | -1.45616 | 5 | 4 |
70,446 | 2.89044 | 1.24072 | 1.01802 | 1.7071 | 82.72 | -0.2409 | 0.0878 | 0.3286 | 1,257.1149 | 0.181815 | -387.046896 | -387.038147 | -387.037203 | -387.08044 | 33.746 | CC12OC1CC2C1CC1 | CC12OC1CC2C1CC1 | true | CC12CC1CC2C1CC1 | C1CC1C1CC2OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
40,708 | 5.38189 | 0.80492 | 0.77062 | 1.7487 | 84.18 | -0.2585 | 0.0847 | 0.3432 | 1,534.0168 | 0.182354 | -387.040426 | -387.031834 | -387.03089 | -387.074358 | 32.949 | C1OC1C1CC2(CC2)C1 | C1OC1C1CC2(CC2)C1 | true | C1CC1C1CC2(CC2)C1 | C1OC1C1CC2(CC2)C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
76,660 | 2.83657 | 0.98962 | 0.83345 | 2.6784 | 83.32 | -0.2238 | -0.0113 | 0.2124 | 1,461.8846 | 0.190929 | -404.336538 | -404.325766 | -404.324822 | -404.373244 | 38.324 | CC1C(CC(C)=O)N1C | CC(=O)CC1C(C)N1C | false | CC(C)CC1C(C)C1C | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
114,529 | 2.55441 | 1.36987 | 1.07289 | 1.6928 | 70.64 | -0.25 | 0.0529 | 0.303 | 1,159.3244 | 0.15924 | -460.112328 | -460.103783 | -460.102839 | -460.14576 | 32.535 | OCC1OC2CC(O)C12 | OCC1OC2CC(O)C12 | true | CCC1CC2CC(C)C12 | C1CC2OCC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
650 | 5.58407 | 4.58758 | 4.13652 | 1.6655 | 52.01 | -0.2427 | 0.0923 | 0.335 | 437.149 | 0.122563 | -270.411205 | -270.406628 | -270.405684 | -270.438825 | 18.387 | C1C2CCC1O2 | C1CC2CC1O2 | false | C1CC2CC1C2 | C1CC2CC1O2 | 84.118 | 22.512 | 0.9377 | 1 | 0 |
41,373 | 2.33742 | 1.83439 | 1.76561 | 1.3499 | 80.25 | -0.2357 | 0.0773 | 0.313 | 961.9795 | 0.184637 | -387.067356 | -387.059907 | -387.058963 | -387.099016 | 30.761 | C1CC23CCC12CCO3 | C1CC23CCC2(CC3)O1 | false | C1CC23CCC2(C1)CC3 | C1CC23CCC2(CC3)O1 | 124.183 | 34.201 | 1.7195 | 1 | 0 |
86,246 | 2.03961 | 1.44632 | 1.08778 | 3.4762 | 78.26 | -0.2366 | -0.0149 | 0.2218 | 1,213.6817 | 0.181901 | -424.249871 | -424.240376 | -424.239432 | -424.284834 | 35.208 | CC1CC(O)CC1C=O | CC1CC(O)CC1C=O | true | CCC1CC(C)CC1C | C1CCCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
88,578 | 3.64756 | 1.08804 | 0.99054 | 2.6487 | 74.27 | -0.245 | 0.0066 | 0.2516 | 1,257.4597 | 0.147808 | -439.08215 | -439.073632 | -439.072688 | -439.116287 | 30.535 | CC1OC1C1=NCCO1 | CC1OC1C1=NCCO1 | true | CC1CC1C1CCCC1 | C1COC(C2CO2)=N1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
40,757 | 2.65871 | 1.32263 | 0.99701 | 1.7651 | 83.03 | -0.2599 | 0.0848 | 0.3446 | 1,249.296 | 0.182415 | -387.040696 | -387.032048 | -387.031104 | -387.074736 | 32.96 | C1OC1C1CCC11CC1 | C1OC1C1CCC12CC2 | false | C1CC1C1CCC12CC2 | C1OC1C1CCC12CC2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
31,755 | 4.56619 | 0.88728 | 0.7527 | 1.9079 | 70.81 | -0.2303 | 0.0117 | 0.242 | 1,467.0186 | 0.136538 | -455.163254 | -455.154017 | -455.153073 | -455.19859 | 32.101 | NCC1=NC(CO)=CO1 | NCc1nc(CO)co1 | false | CCC1CCC(CC)C1 | c1cocn1 | 128.131 | 30.3172 | -0.3744 | 4 | 2 |
7,190 | 5.88576 | 0.75833 | 0.70459 | 3.1943 | 65.51 | -0.2447 | -0.0218 | 0.2229 | 1,540.2312 | 0.150495 | -422.07473 | -422.064899 | -422.063955 | -422.110402 | 33.554 | OCCC(O)CC=O | O=CCC(O)CCO | false | CCCC(C)CCC | 118.132 | 28.3906 | -0.6813 | 3 | 2 | |
47,312 | 3.23365 | 1.27161 | 0.98598 | 1.7818 | 68.92 | -0.238 | -0.0269 | 0.2111 | 1,157.5019 | 0.138161 | -455.203329 | -455.19503 | -455.194086 | -455.236985 | 30.648 | O=C1CCNC(=O)NC1 | O=C1CCNC(=O)NC1 | true | CC1CCCC(C)CC1 | O=C1CCNC(=O)NC1 | 128.131 | 31.0254 | -0.7416 | 2 | 2 |
112,541 | 2.97724 | 1.09936 | 0.99087 | 2.7026 | 72.22 | -0.239 | -0.0375 | 0.2016 | 1,271.7464 | 0.156714 | -460.165179 | -460.15543 | -460.154486 | -460.199918 | 35.78 | CC1(O)CC(CO)C1=O | CC1(O)CC(CO)C1=O | true | CCC1CC(C)(C)C1C | O=C1CCC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
125,512 | 4.10052 | 0.98513 | 0.89786 | 3.3026 | 72.02 | -0.2698 | -0.0127 | 0.2571 | 1,292.8597 | 0.113826 | -413.026506 | -413.018192 | -413.017248 | -413.060893 | 28.735 | CC1=NN(CC#N)C=N1 | Cc1ncn(CC#N)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 122.131 | 30.372 | 0.1101 | 4 | 0 |
28,169 | 5.2568 | 1.31319 | 1.05763 | 2.9772 | 74.53 | -0.1956 | 0.018 | 0.2136 | 1,084.941 | 0.114736 | -416.851734 | -416.844385 | -416.843441 | -416.883496 | 27.822 | CC1=NC2=C(NC=C2)O1 | Cc1nc2cc[nH]c2o1 | false | CC1CC2CCCC2C1 | c1cc2ncoc2[nH]1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
19,808 | 4.10153 | 2.05096 | 1.81865 | 4.0909 | 64.16 | -0.222 | -0.0148 | 0.2071 | 756.1089 | 0.11962 | -362.605335 | -362.599166 | -362.598222 | -362.635574 | 24.64 | O=C1CC2C3NC3C12 | O=C1CC2C3NC3C12 | true | CC1CC2C3CC3C12 | O=C1CC2C3NC3C12 | 109.128 | 27.3157 | -0.4544 | 2 | 1 |
50,161 | 3.84187 | 1.10894 | 1.00627 | 3.7266 | 68.81 | -0.2524 | -0.035 | 0.2174 | 1,188.4121 | 0.134136 | -458.922549 | -458.914201 | -458.913256 | -458.957147 | 29.641 | O=CC1CC2(COC2)O1 | O=CC1CC2(COC2)O1 | true | CCC1CC2(CCC2)C1 | C1CC2(COC2)O1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
38,310 | 2.86954 | 1.92519 | 1.90594 | 0.9833 | 72.09 | -0.2329 | 0.0722 | 0.3051 | 853.5156 | 0.164141 | -422.99599 | -422.990091 | -422.989146 | -423.025829 | 26.365 | C1C2OC1C1CC2CO1 | C1OC2CC1C1CC2O1 | false | C1CC2CC1C1CC2C1 | C1OC2CC1C1CC2O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
15,842 | 4.3696 | 0.95758 | 0.83499 | 0.2623 | 71.61 | -0.257 | 0.0748 | 0.3317 | 1,386.983 | 0.175425 | -386.117335 | -386.107757 | -386.106813 | -386.152207 | 34.279 | OCCC(O)C1CC1 | OCCC(O)C1CC1 | true | CCCC(C)C1CC1 | C1CC1 | 116.16 | 30.4336 | 0.1397 | 2 | 2 |
63,313 | 2.47822 | 1.60768 | 1.29707 | 3.3901 | 80.33 | -0.2487 | 0.0294 | 0.2782 | 1,079.4854 | 0.171057 | -403.173506 | -403.165032 | -403.164088 | -403.206038 | 33.615 | CC1(C)OC(=N)C2CC12 | CC1(C)OC(=N)C2CC21 | false | CC1CC(C)(C)C2CC12 | N=C1OCC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
41,740 | 3.67312 | 1.45695 | 1.24313 | 1.3396 | 73.82 | -0.2229 | 0.081 | 0.304 | 1,044.7006 | 0.162024 | -423.017078 | -423.009987 | -423.009043 | -423.048347 | 28.628 | C1CC2C3OCOC23C1 | C1CC2C3OCOC23C1 | true | C1CC2C3CCCC23C1 | C1CC2C3OCOC23C1 | 126.155 | 30.897 | 0.9118 | 2 | 0 |
85,166 | 2.30814 | 1.33478 | 0.96089 | 2.7286 | 83.27 | -0.232 | -0.0149 | 0.2171 | 1,295.7572 | 0.181396 | -387.089284 | -387.08005 | -387.079106 | -387.124013 | 34.589 | CC1CC(=O)C1C1CC1 | CC1CC(=O)C1C1CC1 | true | CC1CC(C)C1C1CC1 | O=C1CCC1C1CC1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
92,452 | 2.26552 | 1.77072 | 1.45497 | 1.4847 | 76.39 | -0.2413 | 0.0766 | 0.3179 | 1,028.4138 | 0.185027 | -424.242424 | -424.234544 | -424.2336 | -424.274267 | 32.308 | CC1OC2CCC1C2O | CC1OC2CCC1C2O | true | CC1CC2CCC1C2C | C1CC2CC1CO2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
121,785 | 2.82235 | 0.75156 | 0.61559 | 4.8559 | 73.72 | -0.2837 | -0.0104 | 0.2733 | 1,720.7761 | 0.134612 | -418.021747 | -418.011684 | -418.01074 | -418.057997 | 34.146 | OCCCC(C#N)C#N | N#CC(C#N)CCCO | false | CCCCC(CC)CC | 124.143 | 31.0358 | 0.42226 | 3 | 1 | |
112,402 | 2.23986 | 1.47643 | 0.94792 | 2.1378 | 67.79 | -0.2525 | 0.0026 | 0.255 | 1,184.9105 | 0.12604 | -471.262249 | -471.253821 | -471.252877 | -471.295728 | 31.109 | OCC1NC(=O)NC1=N | N=C1NC(=O)NC1CO | false | CCC1CC(C)CC1C | N=C1CNC(=O)N1 | 129.119 | 30.2679 | -1.36263 | 3 | 4 |
17,380 | 3.92149 | 1.54919 | 1.28325 | 1.5649 | 67.27 | -0.2492 | 0.0712 | 0.3204 | 984.7986 | 0.15254 | -384.897511 | -384.889453 | -384.888509 | -384.929925 | 30.287 | CC(O)C1CC2OC12 | CC(O)C1CC2OC21 | false | CC(C)C1CC2CC21 | C1CC2OC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
106,555 | 2.13784 | 1.5715 | 1.10573 | 0.7098 | 83.05 | -0.2099 | 0.0769 | 0.2868 | 1,205.344 | 0.192826 | -404.273452 | -404.263919 | -404.262975 | -404.307346 | 36.643 | CCC12CC(C1O)N2C | CCC12CC(C1O)N2C | true | CCC12CC(C1C)C2C | C1C2CC1N2 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
72,268 | 2.73262 | 1.89223 | 1.67654 | 2.1274 | 73.74 | -0.2235 | 0.077 | 0.3005 | 915.9437 | 0.160782 | -422.993603 | -422.986563 | -422.985619 | -423.024519 | 29.227 | CC12OC3COC1CC23 | CC12OC3COC1CC32 | false | CC12CC3CCC1CC32 | C1OC2CC3C1OC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
26,371 | 2.61777 | 1.34659 | 1.10377 | 2.6333 | 76.79 | -0.1989 | 0.0526 | 0.2516 | 1,182.1336 | 0.159893 | -419.257797 | -419.248782 | -419.247838 | -419.291956 | 33.737 | CC(C)N1C=CN=C1O | CC(C)n1ccnc1O | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 126.159 | 34.2768 | 1.1696 | 3 | 1 |
30,525 | 3.52389 | 1.09559 | 0.837 | 3.8832 | 82.26 | -0.171 | -0.0094 | 0.1616 | 1,300.8574 | 0.114268 | -450.164022 | -450.155709 | -450.154765 | -450.19698 | 30.895 | NC=NC1=C(N)N=CO1 | NC=Nc1ocnc1N | false | CCCC1CCCC1C | c1cocn1 | 126.119 | 33.2548 | -0.1247 | 4 | 2 |
111,580 | 3.3588 | 1.39138 | 1.27038 | 1.2044 | 81.88 | -0.192 | 0.0739 | 0.266 | 1,097.609 | 0.184396 | -383.191455 | -383.183731 | -383.182787 | -383.223707 | 30.848 | CCN1C2CN3CC1C23 | CCN1C2CN3CC1C23 | true | CCC1C2CC3CC1C32 | C1C2NC3CN1C23 | 124.187 | 35.317 | -0.2431 | 2 | 0 |
72,177 | 2.43428 | 2.23096 | 1.72353 | 1.8289 | 66.07 | -0.2458 | 0.0655 | 0.3113 | 852.5629 | 0.137949 | -458.941895 | -458.935197 | -458.934252 | -458.972612 | 27.574 | OC12CC3OC1OCC23 | OC12CC3OC1OCC32 | false | CC12CC3CC1CCC32 | C1OC2OC3CC2C13 | 128.127 | 27.6698 | -0.5075 | 3 | 1 |
14,232 | 3.70099 | 1.87627 | 1.78309 | 1.4789 | 74.87 | -0.2297 | 0.0959 | 0.3255 | 866.0634 | 0.165838 | -327.871509 | -327.864138 | -327.863194 | -327.902561 | 29.252 | CC1C2CC3(C)C2N13 | CC1C2CC3(C)C2N13 | true | CC1C2CC3(C)C1C23 | C1C2CN3C1C23 | 109.172 | 31.601 | 0.8513 | 1 | 0 |
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