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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
47,973 | 5.77267 | 0.70779 | 0.7005 | 3.0202 | 80.93 | -0.2543 | -0.072 | 0.1823 | 1,581.0736 | 0.110925 | -420.527455 | -420.519374 | -420.51843 | -420.561422 | 28.924 | O=CC#CC12CC(C1)O2 | O=CC#CC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 122.123 | 30.678 | 0.1201 | 2 | 0 |
16,650 | 3.44195 | 2.27238 | 1.53755 | 4.6584 | 65.34 | -0.2434 | 0.0339 | 0.2773 | 829.0466 | 0.132389 | -379.938489 | -379.931374 | -379.93043 | -379.969826 | 26.243 | CN1CC2CN2C1=O | CN1CC2CN2C1=O | true | CC1CC2CC2C1C | O=C1NCC2CN12 | 112.132 | 28.52 | -0.264 | 1 | 0 |
19,575 | 3.53159 | 2.44991 | 2.0699 | 4.4247 | 64.05 | -0.2326 | 0.0024 | 0.2349 | 706.9767 | 0.121087 | -362.619397 | -362.613653 | -362.612708 | -362.648955 | 23.748 | O=C1C2CC1C1NC21 | O=C1C2CC1C1NC21 | true | CC1C2CC1C1CC21 | O=C1C2CC1C1NC21 | 109.128 | 27.3157 | -0.4544 | 2 | 1 |
125,732 | 3.21596 | 1.39907 | 0.981 | 5.7194 | 74.34 | -0.2283 | -0.053 | 0.1752 | 1,144.5248 | 0.112072 | -453.972024 | -453.963672 | -453.962728 | -454.004824 | 31.002 | CC1=NOC(=O)C(N)=C1 | Cc1cc(N)c(=O)on1 | false | CC1CCC(C)C(C)C1 | O=c1cccno1 | 126.115 | 31.9224 | -0.07458 | 4 | 1 |
3,395 | 4.60945 | 2.50717 | 2.19717 | 3.7781 | 57.48 | -0.2446 | 0.0088 | 0.2534 | 648.859 | 0.114166 | -324.57086 | -324.564641 | -324.563697 | -324.600734 | 23.542 | CC1C2NC(=O)C12 | CC1C2NC(=O)C12 | true | CC1CC2C(C)C12 | O=C1NC2CC12 | 97.117 | 24.5847 | -0.2493 | 1 | 1 |
99,829 | 2.03471 | 1.39371 | 1.27593 | 4.2369 | 74.05 | -0.2511 | -0.0005 | 0.2507 | 1,141.5301 | 0.145551 | -435.27349 | -435.263278 | -435.262333 | -435.308563 | 36.92 | COC(C)(C#N)C(N)=N | COC(C)(C#N)C(=N)N | false | CCC(C)(CC)C(C)C | 127.147 | 32.9411 | -0.14895 | 3 | 2 | |
72,307 | 2.30478 | 1.92845 | 1.53228 | 1.222 | 82.4 | -0.2084 | -0.0351 | 0.1733 | 974.208 | 0.158173 | -385.786847 | -385.77877 | -385.777825 | -385.81862 | 32.553 | CC12CC=C3CC1C23O | CC12CC=C3CC1C32O | false | CC12CCC3CC1C32C | C1=C2CC3C(C1)C23 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
21,307 | 7.49361 | 1.11363 | 0.98154 | 5.6789 | 63.71 | -0.2505 | 0.0011 | 0.2516 | 1,141.3137 | 0.119628 | -395.961333 | -395.953606 | -395.952662 | -395.995437 | 26.255 | COCC1=CN=NN1 | COCc1cnn[nH]1 | false | CCCC1CCCC1 | c1c[nH]nn1 | 113.12 | 27.0957 | -0.0489 | 3 | 1 |
98,810 | 3.00191 | 1.25441 | 0.89984 | 3.2407 | 77.54 | -0.2395 | 0.0036 | 0.2431 | 1,282.7303 | 0.148527 | -435.311697 | -435.30244 | -435.301496 | -435.346588 | 32.546 | CNC(=O)N1CCC1=N | CNC(=O)N1CCC1=N | true | CCC(C)C1CCC1C | N=C1CCN1 | 127.147 | 33.5054 | 0.00877 | 2 | 2 |
17,557 | 3.19065 | 2.11512 | 1.63085 | 2.3846 | 72.15 | -0.2251 | 0.0685 | 0.2936 | 858.2295 | 0.154464 | -343.911412 | -343.904001 | -343.903057 | -343.942621 | 29.122 | CC12NC1CC21CN1 | CC12NC1CC21CN1 | true | CC12CC1CC21CC1 | C1NC12CC1NC12 | 110.16 | 30.6794 | -0.5374 | 2 | 2 |
27,675 | 2.81654 | 1.28118 | 0.88544 | 1.8301 | 85.04 | -0.1802 | 0.013 | 0.1932 | 1,255.1513 | 0.122955 | -400.763242 | -400.754096 | -400.753152 | -400.796784 | 34.023 | CC1=C(NC(O)=C1)C#C | C#Cc1[nH]c(O)cc1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 121.139 | 35.1295 | 1.01002 | 1 | 2 |
111,753 | 2.2824 | 1.17019 | 0.93512 | 0.2302 | 93.24 | -0.2383 | 0.0845 | 0.3228 | 1,441.4093 | 0.228774 | -352.340792 | -352.330737 | -352.329793 | -352.375882 | 38.18 | CCC1C2CCC12CC | CCC1C2CCC12CC | true | CCC1C2CCC12CC | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
105,724 | 2.41015 | 1.46468 | 1.1828 | 3.4218 | 69.24 | -0.2495 | -0.0128 | 0.2367 | 1,079.5246 | 0.125873 | -434.080289 | -434.071869 | -434.070925 | -434.113815 | 30.398 | NCC1(COC=N1)C#N | N#CC1(CN)COC=N1 | false | CCC1(CC)CCCC1 | C1=NCCO1 | 125.131 | 31.8424 | -0.73402 | 4 | 1 |
13,732 | 3.06035 | 1.68757 | 1.39449 | 2.2584 | 64.24 | -0.2458 | 0.0676 | 0.3134 | 954.1948 | 0.153062 | -422.035359 | -422.027019 | -422.026075 | -422.068212 | 31.085 | OCCOC1CC1O | OCCOC1CC1O | true | CCCCC1CC1C | C1CC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
58,978 | 3.57578 | 1.01439 | 0.83125 | 3.2344 | 75.28 | -0.2412 | -0.0291 | 0.2121 | 1,359.1899 | 0.14749 | -439.134942 | -439.125856 | -439.124912 | -439.169305 | 33.339 | CC(O)C1=CC(=O)NC1 | CC(O)C1=CC(=O)NC1 | true | CC1CCC(C(C)C)C1 | O=C1C=CCN1 | 127.143 | 32.7735 | -0.5766 | 2 | 2 |
96,904 | 4.619 | 0.98674 | 0.89973 | 4.4598 | 79.29 | -0.2604 | -0.0226 | 0.2378 | 1,289.8022 | 0.12374 | -396.894227 | -396.885884 | -396.88494 | -396.927365 | 30.545 | CN=C1CC2(CN12)C#N | CN=C1CC2(C#N)CN12 | false | CCC1CC2(CC)CC12 | N=C1CC2CN12 | 121.143 | 33.026 | -0.00362 | 2 | 0 |
68,260 | 2.38885 | 1.48947 | 1.44466 | 0.8931 | 82.32 | -0.2497 | 0.0369 | 0.2866 | 1,056.3319 | 0.157232 | -385.80957 | -385.800701 | -385.799756 | -385.84236 | 34.948 | CC12CC(C1)C2(O)C#C | C#CC1(O)C2CC1(C)C2 | false | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
75,789 | 2.34783 | 1.31968 | 1.16355 | 2.5779 | 70.2 | -0.2498 | -0.0452 | 0.2045 | 1,133.5692 | 0.131706 | -458.978279 | -458.968761 | -458.967817 | -459.012935 | 34.088 | CC1C(=O)CC1(O)C=O | CC1C(=O)CC1(O)C=O | true | CCC1(C)CC(C)C1C | O=C1CCC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
2,771 | 4.56569 | 2.11812 | 1.64945 | 3.5421 | 54.22 | -0.2421 | -0.0326 | 0.2096 | 743.652 | 0.112975 | -361.683558 | -361.676566 | -361.675622 | -361.714981 | 24.77 | OC1CNC1C=O | O=CC1NCC1O | false | CCC1CCC1C | C1CNC1 | 101.105 | 23.8615 | -1.482 | 3 | 2 |
19,165 | 3.81691 | 1.53772 | 1.26578 | 3.1854 | 63.86 | -0.2446 | 0.0511 | 0.2957 | 975.0317 | 0.141966 | -400.936637 | -400.9286 | -400.927656 | -400.969304 | 29.505 | OCC1(CN1)C1CO1 | OCC1(C2CO2)CN1 | false | CCC1(C2CC2)CC1 | C1NC1C1CO1 | 115.132 | 27.5595 | -1.2805 | 3 | 2 |
16,386 | 3.20422 | 2.31691 | 1.71782 | 3.6918 | 68.69 | -0.228 | 0.0294 | 0.2574 | 812.0347 | 0.144226 | -363.872054 | -363.865101 | -363.864157 | -363.903318 | 26.479 | CN1C2CC(C2)C1=O | CN1C(=O)C2CC1C2 | false | CC1C2CC(C2)C1C | O=C1NC2CC1C2 | 111.144 | 29.282 | 0.237 | 1 | 0 |
88,175 | 2.28563 | 1.53332 | 1.1657 | 2.931 | 82.11 | -0.2354 | 0.0801 | 0.3155 | 1,171.181 | 0.195317 | -404.335366 | -404.326587 | -404.325642 | -404.36873 | 34.548 | CN1CC11CCCC1O | CN1CC12CCCC2O | false | CC1CCCC12CC2C | C1CCC2(C1)CN2 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
129,591 | 2.09456 | 1.90868 | 0.99905 | 3.5757 | 64.49 | -0.2409 | -0.0147 | 0.2262 | 1,062.5084 | 0.078308 | -468.822086 | -468.814313 | -468.813369 | -468.854351 | 28.679 | NC1=C(C#N)C(O)=NO1 | N#Cc1c(O)noc1N | false | CCC1C(C)CCC1C | c1cnoc1 | 125.087 | 27.2952 | -0.16592 | 5 | 2 |
39,639 | 4.2319 | 1.0899 | 0.96714 | 1.2203 | 73.09 | -0.2452 | 0.0114 | 0.2566 | 1,252.0276 | 0.149277 | -439.07752 | -439.069351 | -439.068407 | -439.111969 | 28.773 | C1CC(O1)C1=NCCO1 | C1COC(C2CCO2)=N1 | false | C1CCC(C2CCC2)C1 | C1COC(C2CCO2)=N1 | 127.143 | 32.611 | 0.204 | 3 | 0 |
39,445 | 2.44888 | 1.95786 | 1.33001 | 2.0786 | 74.35 | -0.2468 | 0.0686 | 0.3154 | 996.3629 | 0.161239 | -423.001633 | -422.994464 | -422.99352 | -423.032948 | 29.298 | C1CC23OC2CCOC13 | C1CC2OC23CCC3O1 | false | C1CC2CCC23CC3C1 | C1CC2OC23CCC3O1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
101,298 | 2.40135 | 1.07703 | 0.90611 | 3.3121 | 72.82 | -0.2615 | -0.0456 | 0.2159 | 1,351.1942 | 0.155902 | -460.139654 | -460.129591 | -460.128647 | -460.17542 | 35.332 | CC(CO)C1OC1C=O | CC(CO)C1OC1C=O | true | CCC(C)C1CC1CC | C1CO1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
66,446 | 2.67605 | 1.69525 | 1.34719 | 1.1848 | 75.69 | -0.2019 | 0.0638 | 0.2657 | 1,023.6836 | 0.145384 | -401.832069 | -401.823596 | -401.822652 | -401.864519 | 32.696 | CC12C3N4C1C2(O)C34C | CC12C3N4C1C2(O)C34C | true | CC12C3C1C1(C)C3C21C | C12C3C1N1C2C31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
107,028 | 2.97857 | 1.2397 | 1.04522 | 0.5127 | 71.1 | -0.2516 | 0.0552 | 0.3068 | 1,181.3698 | 0.158431 | -460.120693 | -460.111468 | -460.110524 | -460.154778 | 34.613 | OCC12CC1C(O)C2O | OCC12CC1C(O)C2O | true | CCC12CC1C(C)C2C | C1CC2CC12 | 130.143 | 29.6394 | -1.2796 | 3 | 3 |
98,120 | 4.6778 | 0.829 | 0.71027 | 2.4809 | 74.28 | -0.2412 | -0.0759 | 0.1653 | 1,561.5449 | 0.134128 | -455.194133 | -455.184264 | -455.18332 | -455.23014 | 33.685 | CCC(=O)C(=O)NC=N | CCC(=O)C(=O)NC=N | true | CCCC(C)C(C)CC | 128.131 | 32.2244 | -0.31123 | 3 | 2 | |
37,197 | 2.7028 | 2.07168 | 1.73802 | 1.9371 | 73.27 | -0.2156 | 0.0436 | 0.2591 | 869.816 | 0.148822 | -401.82272 | -401.816031 | -401.815087 | -401.85322 | 28.267 | C1C2N1C13CCC21OC3 | C1C2N1C13CCC21OC3 | true | C1C2C1C13CCC21CC3 | C1C2N1C13CCC21OC3 | 123.155 | 31.142 | -0.0142 | 2 | 0 |
7,463 | 4.10803 | 1.1228 | 1.02406 | 2.0287 | 76.86 | -0.2469 | 0.0489 | 0.2958 | 1,223.1487 | 0.151823 | -347.762146 | -347.752932 | -347.751987 | -347.798246 | 31.784 | CC#CC1(C)COC1 | CC#CC1(C)COC1 | true | CCCC1(C)CCC1 | C1COC1 | 110.156 | 32.376 | 1.0462 | 1 | 0 |
51,313 | 4.16079 | 0.93938 | 0.79965 | 4.6268 | 74.49 | -0.2434 | -0.0131 | 0.2303 | 1,406.553 | 0.147812 | -439.114457 | -439.105885 | -439.10494 | -439.148865 | 30.797 | O=CCC1=NCCCO1 | O=CCC1=NCCCO1 | true | CCCC1CCCCC1 | C1=NCCCO1 | 127.143 | 33.552 | 0.3942 | 3 | 0 |
102,066 | 2.2106 | 1.20171 | 0.8524 | 3.3267 | 77.03 | -0.2429 | -0.0441 | 0.1988 | 1,367.7753 | 0.157161 | -419.21991 | -419.209477 | -419.208533 | -419.256441 | 36.037 | CNC(C=O)C(C)C#N | CNC(C=O)C(C)C#N | true | CCC(C)C(CC)CC | 126.159 | 33.6887 | -0.06702 | 3 | 1 | |
114,045 | 2.83159 | 1.1987 | 0.99691 | 1.7823 | 76.16 | -0.1972 | 0.0632 | 0.2604 | 1,264.5478 | 0.169022 | -440.222519 | -440.21303 | -440.212086 | -440.256452 | 35.789 | CCN1CC2(O)C(O)C12 | CCN1CC2(O)C(O)C12 | true | CCC1CC2(C)C(C)C12 | C1NC2CC12 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
129,206 | 3.15671 | 1.48879 | 1.01166 | 1.6339 | 84.6 | -0.2132 | -0.0728 | 0.1404 | 1,088.1205 | 0.102427 | -395.707567 | -395.700074 | -395.699129 | -395.739574 | 28.709 | N=C1NN=CC=C1C#C | C#Cc1ccn[nH]c1=N | false | CCC1CCCCC1C | N=c1cccn[nH]1 | 119.127 | 32.3774 | -0.12953 | 2 | 2 |
31,700 | 5.46763 | 0.83316 | 0.7663 | 0.5351 | 80.17 | -0.2004 | 0.0279 | 0.2283 | 1,539.0405 | 0.158642 | -423.050216 | -423.041013 | -423.040069 | -423.084758 | 33.417 | CCC1=CC(OC)=CO1 | CCc1cc(OC)co1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 126.155 | 34.638 | 1.8506 | 2 | 0 |
133,653 | 2.5602 | 1.33547 | 1.05291 | 3.9033 | 56.59 | -0.2593 | -0.0046 | 0.2547 | 1,126.564 | 0.107388 | -585.470666 | -585.461091 | -585.460147 | -585.506262 | 32.433 | CN(C)C(=O)C(F)(F)F | CN(C)C(=O)C(F)(F)F | true | CC(C)C(C)C(C)(C)C | 141.092 | 24.749 | 0.6369 | 1 | 0 | |
130,901 | 2.31111 | 1.61656 | 0.95121 | 2.8793 | 71.71 | -0.2631 | -0.0707 | 0.1924 | 1,113.3631 | 0.07807 | -431.642723 | -431.635257 | -431.634313 | -431.675105 | 26.737 | O=CC1=NNN=C1C#C | C#Cc1n[nH]nc1C=O | false | CCC1CCCC1CC | c1cn[nH]n1 | 121.099 | 29.7052 | -0.4015 | 3 | 1 |
7,173 | 6.77141 | 0.79679 | 0.74647 | 0.8258 | 70.45 | -0.2566 | 0.0463 | 0.3029 | 1,479.2919 | 0.150422 | -384.896658 | -384.886766 | -384.885822 | -384.931725 | 34.831 | OCCC(O)CC#C | C#CCC(O)CCO | false | CCCC(C)CCC | 114.144 | 31.1596 | -0.247 | 2 | 2 | |
14,397 | 4.20475 | 1.90966 | 1.63098 | 1.3089 | 63.87 | -0.2288 | 0.0526 | 0.2815 | 812.7061 | 0.128439 | -383.645672 | -383.63849 | -383.637546 | -383.676435 | 28.615 | CC1(O)C2C3OC3C12 | CC1(O)C2C3OC3C21 | false | CC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
14,675 | 9.14339 | 0.56031 | 0.55029 | 1.4912 | 71.51 | -0.2516 | -0.031 | 0.2206 | 1,916.8423 | 0.127458 | -383.711924 | -383.702287 | -383.701343 | -383.749075 | 31.444 | OCC#CCCC=O | O=CCCC#CCO | false | CCCCCCCC | 112.128 | 30.1598 | -0.0388 | 2 | 1 | |
93,434 | 2.86091 | 1.34773 | 0.95242 | 1.5486 | 78.87 | -0.2563 | -0.0114 | 0.245 | 1,223.4378 | 0.161454 | -419.278819 | -419.270403 | -419.269459 | -419.311991 | 32.226 | CC1CCC(=O)NC1=N | CC1CCC(=O)NC1=N | true | CC1CCC(C)C(C)C1 | N=C1CCCC(=O)N1 | 126.159 | 34.2674 | 0.50977 | 2 | 2 |
113,384 | 2.57372 | 0.96756 | 0.80342 | 1.462 | 86.44 | -0.2403 | 0.063 | 0.3033 | 1,566.8409 | 0.216036 | -405.5282 | -405.517218 | -405.516273 | -405.564567 | 40.146 | CCC1NC1(CC)CO | CCC1NC1(CC)CO | true | CCC1CC1(CC)CC | C1CN1 | 129.203 | 37.3225 | 0.5093 | 2 | 2 |
7,030 | 6.79527 | 1.07144 | 0.94222 | 6.8283 | 65.31 | -0.2432 | -0.0153 | 0.2279 | 1,170.3234 | 0.107331 | -412.061526 | -412.053001 | -412.052056 | -412.095552 | 28.817 | N=CNC(=O)NC=N | N=CNC(=O)NC=N | true | CCCC(C)CCC | 114.108 | 29.2348 | -0.50026 | 3 | 4 | |
116,699 | 8.27279 | 0.58891 | 0.57251 | 5.1688 | 80.21 | -0.2345 | -0.0142 | 0.2203 | 1,896.3464 | 0.144726 | -439.083851 | -439.074314 | -439.07337 | -439.11976 | 33.178 | COC=NC1CC(=O)C1 | COC=NC1CC(=O)C1 | true | CCCCC1CC(C)C1 | O=C1CCC1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
54,144 | 2.28682 | 1.34714 | 1.19144 | 3.176 | 82.75 | -0.2377 | 0.0309 | 0.2686 | 1,206.9717 | 0.191901 | -404.38351 | -404.372854 | -404.37191 | -404.418652 | 39.916 | CC1(C)CC1(C)C(N)=O | CC1(C)CC1(C)C(N)=O | true | CC(C)C1(C)CC1(C)C | C1CC1 | 127.187 | 35.6994 | 0.9079 | 1 | 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 |
38,693 | 2.53598 | 2.16179 | 2.0602 | 2.455 | 71.63 | -0.2462 | 0.0805 | 0.3267 | 832.6428 | 0.165151 | -423.061691 | -423.055949 | -423.055005 | -423.091389 | 25.752 | C1C2CC3CC1C(O2)O3 | C1C2CC3CC1OC3O2 | false | C1C2CC3CC1CC3C2 | C1C2CC3CC1OC3O2 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
95,907 | 2.17818 | 1.46637 | 1.16869 | 4.1504 | 85.17 | -0.3013 | 0.0428 | 0.344 | 1,188.643 | 0.195106 | -367.256832 | -367.24735 | -367.246406 | -367.290677 | 36.059 | CC1CCCC1(C)C#N | CC1CCCC1(C)C#N | true | CCC1(C)CCCC1C | C1CCCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
69,239 | 2.61104 | 1.5453 | 1.17405 | 3.178 | 81.64 | -0.2256 | -0.0106 | 0.215 | 1,105.8585 | 0.159684 | -385.920568 | -385.912451 | -385.911506 | -385.953023 | 31.964 | CC12CC1C(=O)CC=C2 | CC12C=CCC(=O)C1C2 | false | CC1CCCC2(C)CC12 | O=C1CC=CC2CC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
93,976 | 4.36354 | 0.95295 | 0.80839 | 6.0107 | 88.01 | -0.205 | -0.0166 | 0.1884 | 1,420.5141 | 0.172173 | -403.195899 | -403.187019 | -403.186075 | -403.229428 | 33.574 | CC1CCC(C=O)=CN1 | CC1CCC(C=O)=CN1 | true | CCC1CCC(C)CC1 | C1=CNCCC1 | 125.171 | 35.9787 | 0.8411 | 2 | 1 |
108,775 | 2.7373 | 1.2421 | 0.87834 | 6.0423 | 79.86 | -0.2138 | -0.0211 | 0.1927 | 1,298.1581 | 0.148113 | -439.111005 | -439.102142 | -439.101198 | -439.144718 | 32.386 | CNC1=CC(=O)COC1 | CNC1=CC(=O)COC1 | true | CCC1CCCC(C)C1 | O=C1C=CCOC1 | 127.143 | 32.9687 | -0.311 | 3 | 1 |
69,852 | 2.24723 | 2.06386 | 1.50053 | 1.3751 | 77.66 | -0.219 | 0.0719 | 0.2909 | 971.2477 | 0.172157 | -403.100693 | -403.092898 | -403.091954 | -403.132216 | 32.396 | CC12NC1C1CC2(O)C1 | CC12NC1C1CC2(O)C1 | true | CC12CC(C1)C1CC12C | C1C2CC1C1NC21 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
33,922 | 3.41952 | 1.32475 | 1.12466 | 2.1113 | 84.08 | -0.2263 | -0.002 | 0.2243 | 1,115.8399 | 0.14887 | -364.767383 | -364.759538 | -364.758594 | -364.799352 | 31.424 | C#CC12CCC=CC1N2 | C#CC12CCC=CC1N2 | true | CCC12CCCCC1C2 | C1=CC2NC2CC1 | 119.167 | 36.8617 | 0.6802 | 1 | 1 |
37,624 | 2.82879 | 2.21675 | 2.02106 | 2.1864 | 72 | -0.2286 | 0.0861 | 0.3147 | 802.5839 | 0.152481 | -401.912989 | -401.907269 | -401.906325 | -401.942682 | 25.113 | C1C2C3C4C1OCC2N34 | C1C2OCC3C1C1C2N31 | false | C1CC2C3CC1C1C2C31 | C1C2OCC3C1C1C2N31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
48,777 | 3.42043 | 1.38518 | 1.21663 | 3.8962 | 75.62 | -0.2314 | -0.0332 | 0.1983 | 1,058.3835 | 0.148367 | -401.916379 | -401.90884 | -401.907896 | -401.948471 | 29.537 | O=CC12CN1CC1CC21 | O=CC12CN1CC1CC12 | false | CCC12CC1CC1CC12 | C1C2CN3CC3C12 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
64,024 | 2.112 | 1.84343 | 1.36905 | 1.2393 | 84.17 | -0.22 | 0.026 | 0.2461 | 1,061.1242 | 0.181966 | -387.091935 | -387.08318 | -387.082235 | -387.124602 | 35.298 | CC1(O)CC=CC11CC1 | CC1(O)CC=CC12CC2 | false | CC1(C)CCCC12CC2 | C1=CC2(CC1)CC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
55,021 | 3.03564 | 1.17823 | 1.03363 | 4.8834 | 76.98 | -0.2286 | -0.0219 | 0.2067 | 1,236.5473 | 0.158829 | -419.167281 | -419.158199 | -419.157255 | -419.201791 | 33.084 | CC(=O)C1NC1C1CN1 | CC(=O)C1NC1C1CN1 | true | CC(C)C1CC1C1CC1 | C1NC1C1CN1 | 126.159 | 33.1834 | -1.1124 | 3 | 2 |
81,876 | 3.0676 | 1.28757 | 1.00803 | 3.0563 | 75.26 | -0.2439 | -0.0403 | 0.2036 | 1,176.0275 | 0.13417 | -421.83256 | -421.823885 | -421.822941 | -421.866097 | 31.502 | CC1C2CC2(C=O)C1=O | CC1C(=O)C2(C=O)CC12 | false | CCC12CC1C(C)C2C | O=C1CC2CC12 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
82,831 | 2.28823 | 1.67493 | 1.49057 | 1.8353 | 81.59 | -0.2462 | 0.0649 | 0.3111 | 1,038.4299 | 0.183127 | -387.053707 | -387.045534 | -387.04459 | -387.085792 | 32.955 | CC12C3CC1C(O)C2C3 | CC12C3CC1C(O)C2C3 | true | CC1C2CC3CC1C32C | C1C2CC3CC1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
61,295 | 4.48461 | 0.74726 | 0.67466 | 5.9592 | 74.71 | -0.2504 | 0.0193 | 0.2697 | 1,602.8255 | 0.146558 | -439.091247 | -439.081732 | -439.080788 | -439.126131 | 34.837 | [NH3+]C(CC#C)CC([O-])=O | C#CCC([NH3+])CC(=O)[O-] | false | CCCC(C)CC(C)C | 127.143 | 29.7501 | -2.2398 | 2 | 1 | |
35,236 | 3.08392 | 1.22043 | 1.0629 | 3.712 | 77.14 | -0.2518 | 0.0295 | 0.2813 | 1,173.9565 | 0.148815 | -401.960286 | -401.952145 | -401.951201 | -401.993743 | 30.532 | N#CC1CC11CCCO1 | N#CC1CC12CCCO2 | false | CCC1CC12CCCC2 | C1COC2(C1)CC2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
49,826 | 2.37394 | 1.52896 | 1.12733 | 3.9369 | 70.84 | -0.2545 | -0.0424 | 0.2121 | 1,090.0625 | 0.123179 | -437.896025 | -437.887689 | -437.886744 | -437.929402 | 30.327 | O=CC1NC(=O)C11CC1 | O=CC1NC(=O)C12CC2 | false | CCC1CC(C)C12CC2 | O=C1NCC12CC2 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
74,943 | 3.44879 | 1.59223 | 1.42956 | 1.573 | 80.07 | -0.2318 | 0.0143 | 0.2461 | 987.7074 | 0.161589 | -385.876751 | -385.869902 | -385.868957 | -385.907658 | 28.696 | CC1=CC2OC3CC2C13 | CC1=CC2OC3CC2C13 | true | CC1CC2CC3CC2C13 | C1=CC2C3CC2C1O3 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
47,850 | 2.49964 | 1.52953 | 1.06455 | 3.3216 | 78.09 | -0.229 | -0.0221 | 0.2069 | 1,142.5188 | 0.160093 | -423.034584 | -423.026361 | -423.025417 | -423.06763 | 31.475 | O=C1COCCC=CC1 | O=C1CC=CCCOC1 | false | CC1CCCCCCC1 | O=C1CC=CCCOC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
103,622 | 2.55049 | 1.15673 | 0.9684 | 1.572 | 81.04 | -0.2514 | 0.0646 | 0.316 | 1,329.1285 | 0.203672 | -425.413546 | -425.403055 | -425.40211 | -425.448246 | 39.796 | CC1C(O)CC1(C)CO | CC1C(O)CC1(C)CO | true | CCC1(C)CC(C)C1C | C1CCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
63,275 | 2.10847 | 1.63739 | 1.26794 | 3.847 | 80.12 | -0.2417 | 0.0371 | 0.2788 | 1,112.5879 | 0.169125 | -403.170622 | -403.161078 | -403.160134 | -403.205973 | 35.726 | CC1(C)NC(=O)C11CC1 | CC1(C)NC(=O)C12CC2 | false | CC1CC(C)(C)C12CC2 | O=C1NCC12CC2 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
96,453 | 2.0447 | 1.81797 | 1.2293 | 1.1515 | 84.51 | -0.2388 | 0.0806 | 0.3194 | 1,133.3874 | 0.208302 | -388.282393 | -388.274055 | -388.27311 | -388.314637 | 34.178 | CC1OCCCC2CC12 | CC1OCCCC2CC21 | false | CC1CCCCC2CC12 | C1COCC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
81,618 | 4.0924 | 0.91166 | 0.82195 | 3.9234 | 78.72 | -0.2774 | 0.0091 | 0.2865 | 1,424.546 | 0.158835 | -422.997673 | -422.989168 | -422.988224 | -423.032356 | 31.471 | CC1C2CC1C2OC=O | CC1C2CC1C2OC=O | true | CCCC1C2CC1C2C | C1C2CC1C2 | 126.155 | 31.698 | 0.8138 | 2 | 0 |
75,348 | 3.2463 | 1.31918 | 1.03166 | 1.1319 | 84.93 | -0.2289 | 0.0241 | 0.2531 | 1,217.8991 | 0.183548 | -387.080967 | -387.072632 | -387.071687 | -387.113522 | 33.049 | CC1=CCC2CC2OC1 | CC1=CCC2CC2OC1 | true | CC1CCC2CC2CC1 | C1=CCC2CC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
47,807 | 2.33815 | 1.79236 | 1.22502 | 1.9827 | 68.84 | -0.2498 | -0.0332 | 0.2166 | 1,022.3241 | 0.136807 | -458.956787 | -458.949242 | -458.948298 | -458.988993 | 28.8 | O=C1CCOCC2OC12 | O=C1CCOCC2OC12 | true | CC1CCCCC2CC12 | O=C1CCOCC2OC12 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
76,112 | 3.24704 | 1.28843 | 1.1113 | 2.9776 | 78.45 | -0.2349 | 0.0472 | 0.2821 | 1,141.6242 | 0.146203 | -401.871991 | -401.863131 | -401.862187 | -401.905184 | 33.999 | CC12NC1C(C#C)C2O | C#CC1C(O)C2(C)NC12 | false | CCC1C(C)C2(C)CC12 | C1CC2NC12 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
45,929 | 3.02761 | 1.51496 | 1.02947 | 1.8118 | 66.56 | -0.2523 | -0.06 | 0.1923 | 1,068.2589 | 0.102746 | -470.049835 | -470.042284 | -470.041339 | -470.082528 | 27.832 | N=C1NCC(=O)OC1=N | N=C1NCC(=O)OC1=N | true | CC1CCC(C)C(C)C1 | N=C1NCC(=O)OC1=N | 127.103 | 29.5481 | -0.91266 | 4 | 3 |
9,257 | 3.51889 | 1.00026 | 0.82722 | 2.8373 | 80.42 | -0.2435 | 0.0303 | 0.2738 | 1,466.0799 | 0.18577 | -366.271958 | -366.261736 | -366.260792 | -366.307637 | 35.703 | CCC(C)OC=NC | CCC(C)OC=NC | true | CCCCC(C)CC | 115.176 | 35.254 | 1.4596 | 2 | 0 | |
26,940 | 2.98792 | 1.25549 | 0.95629 | 0.7444 | 83.65 | -0.2022 | 0.0261 | 0.2283 | 1,259.6387 | 0.159619 | -385.914475 | -385.905945 | -385.905 | -385.948287 | 31.951 | CC1=C(C=CO1)C1CC1 | Cc1occc1C1CC1 | false | CC1CCCC1C1CC1 | c1cc(C2CC2)co1 | 122.167 | 35.42 | 2.46542 | 1 | 0 |
104,674 | 1.96434 | 1.68061 | 1.12398 | 1.2771 | 85.72 | -0.2613 | 0.0728 | 0.3341 | 1,204.9116 | 0.206316 | -388.226609 | -388.217445 | -388.216501 | -388.260455 | 35.765 | CCC1(CO)C2CC1C2 | CCC1(CO)C2CC1C2 | true | CCC1(CC)C2CC1C2 | C1C2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
63,193 | 3.32481 | 1.56576 | 1.48729 | 2.0223 | 80.27 | -0.2344 | -0.0403 | 0.1941 | 985.3425 | 0.158954 | -381.978767 | -381.970997 | -381.970053 | -382.010369 | 31.354 | CC1(C)N=C2CC3C1N23 | CC1(C)N=C2CC3C1N23 | true | CC1(C)CC2CC3C2C31 | C1N=C2CC3C1N23 | 122.171 | 35.546 | 0.6336 | 2 | 0 |
76,358 | 2.01549 | 1.43612 | 1.19265 | 3.5271 | 77.16 | -0.256 | 0.0083 | 0.2644 | 1,129.5155 | 0.121295 | -400.710767 | -400.701177 | -400.700233 | -400.744873 | 34.766 | CC1C(O)C1(C#C)C#N | C#CC1(C#N)C(C)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 121.139 | 32.0498 | 0.14018 | 2 | 1 |
38,854 | 2.93376 | 1.92351 | 1.59374 | 2.4864 | 65.27 | -0.2538 | 0.0756 | 0.3295 | 875.4393 | 0.139005 | -458.951012 | -458.944613 | -458.943669 | -458.981676 | 26.04 | C1OC2OC1CC1OC21 | C1OC2OC1CC1OC12 | false | C1CC2CC1CC1CC21 | C1OC2OC1CC1OC12 | 128.127 | 27.891 | -0.101 | 3 | 0 |
110,541 | 3.2616 | 1.29744 | 1.24884 | 0.0625 | 87.44 | -0.258 | 0.087 | 0.345 | 1,160.8435 | 0.209348 | -351.17626 | -351.168518 | -351.167574 | -351.208452 | 32.022 | CCC1C2C3CC1CC23 | CCC1C2CC3C(C2)C13 | false | CCC1C2CC3C(C2)C13 | C1C2CC3C1C3C2 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
83,600 | 2.16293 | 1.65402 | 1.27035 | 1.8094 | 75.51 | -0.2401 | -0.027 | 0.2131 | 1,093.8195 | 0.157453 | -423.016805 | -423.007767 | -423.006823 | -423.050671 | 33.116 | CC1C2OCC2(C)C1=O | CC1C(=O)C2(C)COC12 | false | CC1C(C)C2(C)CCC12 | O=C1CC2OCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
84,120 | 2.37752 | 1.65885 | 1.13955 | 1.7663 | 84.57 | -0.2325 | 0.0235 | 0.256 | 1,154.0177 | 0.183142 | -387.095038 | -387.086439 | -387.085495 | -387.128034 | 33.04 | CC1C=C(C)C2COC12 | CC1=CC(C)C2OCC12 | false | CC1CC(C)C2CCC12 | C1=CC2COC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
62,744 | 2.57126 | 1.51801 | 1.23423 | 1.5463 | 69.99 | -0.2478 | -0.0192 | 0.2287 | 1,052.0981 | 0.13284 | -458.946617 | -458.937536 | -458.936592 | -458.979995 | 34.202 | CC1(O)C2CC(=O)C12O | CC1(O)C2CC(=O)C21O | false | CC1CC2C(C)(C)C12C | O=C1CC2CC12 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
110,016 | 2.32687 | 1.48234 | 1.04899 | 3.9122 | 75.65 | -0.2507 | 0.0184 | 0.2691 | 1,187.1848 | 0.172497 | -440.311019 | -440.302323 | -440.301379 | -440.344323 | 33.2 | CC1COC(=N)C1CO | CC1COC(=N)C1CO | true | CCC1C(C)CCC1C | N=C1CCCO1 | 129.159 | 33.4185 | 0.23847 | 3 | 2 |
68,669 | 2.69441 | 1.90689 | 1.53975 | 1.4147 | 79.75 | -0.2298 | 0.0004 | 0.2302 | 950.8121 | 0.160515 | -385.901225 | -385.893914 | -385.89297 | -385.932263 | 30.547 | CC12OC(CC=C1)C=C2 | CC12C=CCC(C=C1)O2 | false | CC12CCCC(CC1)C2 | C1=CC2C=CC(C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
66,168 | 3.08093 | 1.03744 | 0.9515 | 4.4269 | 77.28 | -0.2455 | 0.0308 | 0.2763 | 1,330.0774 | 0.169505 | -440.266689 | -440.257086 | -440.256141 | -440.302029 | 34.431 | CC1(COC=N)CCO1 | CC1(COC=N)CCO1 | true | CCCCC1(C)CCC1 | C1COC1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
13,783 | 2.90433 | 1.63437 | 1.32046 | 2.9383 | 61.78 | -0.2535 | -0.0298 | 0.2237 | 972.0301 | 0.12742 | -420.856306 | -420.847743 | -420.846799 | -420.890008 | 30.385 | CC(O)C1OC1C=O | CC(O)C1OC1C=O | true | CCC1CC1C(C)C | C1CO1 | 116.116 | 26.4058 | -0.6665 | 3 | 1 |
84,214 | 3.80947 | 1.65614 | 1.53853 | 2.1069 | 77.74 | -0.2014 | -0.0382 | 0.1631 | 891.9711 | 0.136777 | -384.556986 | -384.550511 | -384.549566 | -384.587487 | 27.627 | OC1C=C2C3C4C3C2C14 | OC1C=C2C3C1C1C2C31 | false | CC1CC2C3C1C1C2C31 | C1=C2C3C(C1)C1C2C31 | 120.151 | 31.5398 | 0.4091 | 1 | 1 |
114,442 | 3.78822 | 1.2681 | 1.13623 | 0.5672 | 73.45 | -0.225 | 0.0801 | 0.3051 | 1,109.9607 | 0.160751 | -422.983179 | -422.975588 | -422.974644 | -423.015335 | 30.009 | OCC1CC2C3OC1C23 | OCC1CC2C3OC1C23 | true | CCC1CC2C3CC1C23 | C1CC2C3OC1C23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
37,468 | 2.79008 | 2.19736 | 1.83445 | 2.765 | 68.7 | -0.2353 | 0.058 | 0.2932 | 818.4082 | 0.139249 | -421.78585 | -421.779944 | -421.779 | -421.81581 | 25.332 | C1OC2C3OC3C3C1C23 | C1OC2C3OC3C3C1C23 | true | C1CC2C3C1C1CC1C23 | C1OC2C3OC3C3C1C23 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
12,882 | 2.43927 | 2.12902 | 1.65562 | 0.086 | 81.37 | -0.2481 | 0.0821 | 0.3302 | 954.317 | 0.201606 | -313.081895 | -313.073482 | -313.072538 | -313.114178 | 32.553 | CC1C2CCCC12C | CC1C2CCCC12C | true | CC1C2CCCC12C | C1CC2CC2C1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
56,813 | 2.39264 | 1.23086 | 0.94732 | 5.3252 | 79.52 | -0.2633 | 0.0429 | 0.3061 | 1,299.3186 | 0.169374 | -403.149613 | -403.139502 | -403.138558 | -403.184727 | 36.724 | CC(C#N)C1C(C)C1O | CC(C#N)C1C(C)C1O | true | CCC(C)C1C(C)C1C | C1CC1 | 125.171 | 33.4378 | 0.77288 | 2 | 1 |
37,341 | 3.38754 | 1.89101 | 1.81827 | 3.6095 | 64.85 | -0.2364 | 0.0685 | 0.3049 | 808.8818 | 0.127391 | -437.813864 | -437.808172 | -437.807228 | -437.843598 | 24.74 | N1C2C1C1OC2C2OC12 | N1C2C1C1OC2C2OC12 | true | C1C2C1C1CC2C2CC21 | N1C2C1C1OC2C2OC12 | 125.127 | 28.0337 | -1.1248 | 3 | 1 |
52,793 | 2.82685 | 0.99341 | 0.82682 | 1.9202 | 89.44 | -0.2404 | 0.0373 | 0.2778 | 1,506.3836 | 0.177479 | -387.066782 | -387.055434 | -387.05449 | -387.103962 | 39.894 | CC#CC1(C)OC1(C)C | CC#CC1(C)OC1(C)C | true | CCCC1(C)CC1(C)C | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
2,319 | 6.57686 | 1.30051 | 1.18578 | 2.9462 | 65.59 | -0.2438 | -0.0181 | 0.2258 | 1,008.4053 | 0.146821 | -309.71775 | -309.709804 | -309.70886 | -309.750545 | 27.944 | CC1CC1CC=O | CC1CC1CC=O | true | CCCC1CC1C | C1CC1 | 98.145 | 27.952 | 1.2314 | 1 | 0 |
9,445 | 2.74705 | 1.78815 | 1.76247 | 3.252 | 63.04 | -0.2684 | -0.0542 | 0.2142 | 848.049 | 0.106056 | -378.725642 | -378.717774 | -378.71683 | -378.757929 | 27.988 | CC1(NCC1=O)C#N | CC1(C#N)NCC1=O | false | CCC1(C)CCC1C | O=C1CNC1 | 110.116 | 27.0277 | -0.55902 | 3 | 1 |
80,718 | 3.31623 | 1.00538 | 0.92395 | 4.3174 | 83.08 | -0.2657 | 0.0376 | 0.3033 | 1,333.068 | 0.17159 | -366.000798 | -365.99205 | -365.991106 | -366.034585 | 33.115 | CC1C2CC(CC#N)C12 | CC1C2CC(CC#N)C12 | true | CCCC1CC2C(C)C12 | C1CC2CC12 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
114,194 | 3.58795 | 1.09515 | 0.92853 | 4.4296 | 74.24 | -0.2435 | -0.0382 | 0.2053 | 1,267.0577 | 0.147281 | -439.055649 | -439.046969 | -439.046025 | -439.08948 | 32.126 | OCC1CC2(CN2)C1=O | O=C1C(CO)CC12CN2 | false | CCC1CC2(CC2)C1C | O=C1CCC12CN2 | 127.143 | 30.9335 | -1.0903 | 3 | 2 |
33,670 | 2.98663 | 1.44268 | 1.36518 | 4.5134 | 80.64 | -0.2641 | 0.0236 | 0.2877 | 1,024.8671 | 0.151004 | -364.819423 | -364.81238 | -364.811436 | -364.850813 | 28.329 | N#CC12C3CC1CCC23 | N#CC12C3CCC1C2C3 | false | CCC12C3CCC1C2C3 | C1CC2C3CC1C23 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
110,082 | 2.06318 | 1.34898 | 1.02331 | 4.9262 | 71.5 | -0.2619 | -0.0395 | 0.2224 | 1,205.2427 | 0.121995 | -437.876319 | -437.867074 | -437.86613 | -437.911042 | 31.941 | COC1C(C=O)C1C#N | COC1C(C#N)C1C=O | false | CCC1C(CC)C1CC | C1CC1 | 125.127 | 29.454 | -0.03012 | 3 | 0 |
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