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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
18,169 | 3.59413 | 1.62315 | 1.40742 | 1.5947 | 71.6 | -0.2291 | 0.068 | 0.2971 | 973.7368 | 0.165229 | -365.002756 | -364.994585 | -364.993641 | -365.035242 | 30.351 | COC1CN2C(C)C12 | COC1CN2C(C)C12 | true | CCC1CC2C(C)C12 | C1CN2CC12 | 113.16 | 30.753 | 0.0877 | 2 | 0 |
127,604 | 5.63007 | 0.97436 | 0.83499 | 2.6988 | 77.26 | -0.2131 | -0.0004 | 0.2127 | 1,335.0887 | 0.126638 | -430.257481 | -430.249009 | -430.248065 | -430.291904 | 29.744 | CN1N=CC(NC=N)=N1 | Cn1ncc(NC=N)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 125.135 | 33.4094 | -0.16593 | 4 | 2 |
26,692 | 2.30704 | 1.61138 | 0.95929 | 1.9525 | 69.8 | -0.1873 | 0.0329 | 0.2203 | 1,175.4841 | 0.1231 | -475.044136 | -475.034776 | -475.033832 | -475.077778 | 34.23 | CC1=C(O)C(O)=C(N)O1 | Cc1oc(N)c(O)c1O | false | CC1CC(C)C(C)C1C | c1ccoc1 | 129.115 | 31.187 | 0.58142 | 4 | 3 |
120,775 | 3.17389 | 0.84276 | 0.73945 | 2.6653 | 78.98 | -0.252 | 0.0822 | 0.3341 | 1,578.1254 | 0.181791 | -424.181555 | -424.171971 | -424.171027 | -424.216823 | 34.995 | OCCC1CC1C1CO1 | OCCC1CC1C1CO1 | true | CCCC1CC1C1CC1 | C1CC1C1CO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
35,268 | 3.30203 | 0.90953 | 0.80524 | 0.7164 | 86.16 | -0.2312 | 0.0492 | 0.2804 | 1,474.9892 | 0.169734 | -365.929616 | -365.920418 | -365.919474 | -365.964284 | 34.554 | C#CC1CC1CN1CC1 | C#CC1CC1CN1CC1 | true | CCC1CC1CC1CC1 | C1CC1CN1CC1 | 121.183 | 36.87 | 0.5713 | 1 | 0 |
117,532 | 2.10264 | 0.99354 | 0.70769 | 0.8873 | 88.24 | -0.2564 | 0.0523 | 0.3087 | 1,645.6973 | 0.202335 | -388.259346 | -388.247889 | -388.246945 | -388.296203 | 41.473 | CC(C)C(CCO)C#C | C#CC(CCO)C(C)C | false | CCCC(CC)C(C)C | 126.199 | 38.8638 | 1.2742 | 1 | 1 |
|
41,612 | 3.92086 | 1.26916 | 1.16167 | 1.5427 | 74.61 | -0.2404 | 0.0806 | 0.321 | 1,109.7231 | 0.160674 | -422.985114 | -422.977511 | -422.976567 | -423.017837 | 29.294 | C1CC2C1C21COCO1 | C1OCC2(O1)C1CCC12 | false | C1CCC2(C1)C1CCC12 | C1OCC2(O1)C1CCC12 | 126.155 | 30.849 | 0.7693 | 2 | 0 |
86,023 | 3.09947 | 1.16675 | 1.09875 | 5.8552 | 78.71 | -0.2307 | 0.0061 | 0.2368 | 1,195.4435 | 0.147841 | -398.154424 | -398.145371 | -398.144427 | -398.188324 | 32.749 | CN1CC(C)(N=C1)C#N | CN1C=NC(C)(C#N)C1 | false | CCC1(C)CCC(C)C1 | C1=NCCN1 | 123.159 | 35.14 | 0.24238 | 3 | 0 |
43,375 | 3.43659 | 1.1768 | 0.91513 | 3.816 | 80.25 | -0.233 | -0.0471 | 0.1859 | 1,242.2777 | 0.135097 | -384.690953 | -384.68241 | -384.681466 | -384.725056 | 31.569 | O=C1C=CCC1CC#C | C#CCC1CC=CC1=O | false | CCCC1CCCC1C | O=C1C=CCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
105,007 | 2.44422 | 1.26806 | 1.03599 | 1.7031 | 76.81 | -0.2562 | 0.0259 | 0.2821 | 1,238.0827 | 0.155625 | -422.964444 | -422.954339 | -422.953395 | -422.999756 | 36.924 | CCC1(CO1)C(O)C#C | C#CC(O)C1(CC)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
43,080 | 2.62566 | 2.04631 | 1.72452 | 2.9233 | 69.87 | -0.2312 | -0.0208 | 0.2105 | 859.1978 | 0.139386 | -421.843545 | -421.837397 | -421.836453 | -421.873908 | 25.819 | O=C1C2CC3CC1OC23 | O=C1C2CC3CC1C3O2 | false | CC1C2CC3CC1C3C2 | O=C1C2CC3CC1C3O2 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
13,440 | 3.59425 | 1.19612 | 1.08911 | 4.0207 | 68.83 | -0.2405 | -0.0146 | 0.2259 | 1,144.408 | 0.15108 | -384.929392 | -384.920194 | -384.91925 | -384.96428 | 32.218 | CC1C(O)C1CC=O | CC1C(O)C1CC=O | true | CCCC1C(C)C1C | C1CC1 | 114.144 | 29.3418 | 0.2022 | 2 | 1 |
74,235 | 2.62825 | 1.29721 | 0.94437 | 5.673 | 76.27 | -0.2649 | -0.0434 | 0.2215 | 1,226.5714 | 0.123335 | -400.798635 | -400.790096 | -400.789152 | -400.832669 | 30.857 | CC1=CC(C#N)C(=O)C1 | CC1=CC(C#N)C(=O)C1 | true | CCC1CC(C)CC1C | O=C1CC=CC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
769 | 10.01649 | 3.90958 | 2.81885 | 2.3205 | 40.14 | -0.2385 | -0.0191 | 0.2194 | 425.7517 | 0.064539 | -313.573888 | -313.56915 | -313.568206 | -313.6017 | 16.955 | NC1=NNN=N1 | Nc1nn[nH]n1 | false | CC1CCCC1 | c1nn[nH]n1 | 85.07 | 18.5901 | -1.2181 | 4 | 2 |
112,630 | 2.94901 | 0.96779 | 0.76079 | 0.136 | 96.8 | -0.2145 | 0.0391 | 0.2535 | 1,617.5915 | 0.228042 | -352.395626 | -352.385066 | -352.384121 | -352.431094 | 39.346 | CCC1CC(C)=C(C)C1 | CCC1CC(C)=C(C)C1 | true | CCC1CC(C)C(C)C1 | C1=CCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
12,380 | 2.93263 | 2.0219 | 1.29338 | 3.2187 | 71.53 | -0.2222 | -0.0117 | 0.2106 | 968.746 | 0.167054 | -365.089682 | -365.08182 | -365.080876 | -365.121781 | 29.895 | CC1CCNCC1=O | CC1CCNCC1=O | true | CC1CCCCC1C | O=C1CCCNC1 | 113.16 | 31.6577 | 0.1849 | 2 | 1 |
66,766 | 2.52554 | 2.28335 | 1.8377 | 1.0062 | 74.34 | -0.2281 | 0.013 | 0.2411 | 831.1241 | 0.137836 | -384.63971 | -384.633407 | -384.632463 | -384.669798 | 27.414 | OC12C3C4C3C1C=CC24 | OC12C3C=CC1C1C3C12 | false | CC12C3CCC1C1C3C12 | C1=CC2C3C1C1C2C31 | 120.151 | 31.5398 | 0.4091 | 1 | 1 |
127,957 | 2.46794 | 1.62599 | 0.99225 | 1.4515 | 82.21 | -0.2253 | -0.0635 | 0.1618 | 1,166.589 | 0.136395 | -414.173478 | -414.164982 | -414.164038 | -414.20654 | 31.212 | CN=C1NN=NC=C1C | CN=c1[nH]nncc1C | false | CCC1CCCCC1C | N=c1ccnn[nH]1 | 124.147 | 32.6067 | -0.35638 | 3 | 1 |
42,637 | 2.81251 | 1.78267 | 1.30655 | 3.3724 | 69.22 | -0.2358 | -0.0196 | 0.2161 | 933.3907 | 0.087192 | -419.32931 | -419.322248 | -419.321304 | -419.360784 | 27.426 | O=C1C2C3OC1(C#C)C23 | C#CC12OC3C(C1=O)C32 | false | CCC12CC3C(C1C)C32 | O=C1C2OC3C1C23 | 120.107 | 28.424 | -0.4141 | 2 | 0 |
95,388 | 2.49805 | 1.76882 | 1.28082 | 2.6429 | 69.3 | -0.2518 | 0.0568 | 0.3086 | 1,016.5373 | 0.161946 | -460.173959 | -460.166206 | -460.165261 | -460.207097 | 29.815 | OC1COC2OCCC12 | OC1COC2OCCC12 | true | CC1CCC2CCCC12 | C1CC2CCOC2O1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
14,682 | 11.23179 | 0.63299 | 0.62545 | 3.1312 | 76.48 | -0.2499 | 0.0157 | 0.2656 | 1,755.4421 | 0.13908 | -363.820534 | -363.810911 | -363.809967 | -363.856198 | 32.379 | COC=NCCC#C | C#CCCN=COC | false | CCCCCCCC | 111.144 | 33.818 | 0.6844 | 2 | 0 |
|
8,865 | 2.30058 | 1.76796 | 1.43343 | 2.0349 | 67.77 | -0.2504 | -0.0633 | 0.187 | 978.8033 | 0.126376 | -383.706337 | -383.69693 | -383.695986 | -383.740973 | 32.315 | COC(C)C(=O)C#C | C#CC(=O)C(C)OC | false | CCC(C)C(C)CC | 112.128 | 30.311 | 0.2236 | 2 | 0 |
|
133,611 | 3.02768 | 1.22054 | 1.09228 | 1.3386 | 56.76 | -0.2616 | 0.0725 | 0.3341 | 1,097.6875 | 0.122225 | -569.404112 | -569.396135 | -569.395191 | -569.437796 | 29.028 | FC(F)(F)C1CCOC1 | FC(F)(F)C1CCOC1 | true | CC(C)(C)C1CCCC1 | C1CCOC1 | 140.104 | 24.981 | 1.5852 | 1 | 0 |
46,182 | 1.90187 | 1.67203 | 1.29387 | 3.5086 | 70.28 | -0.2677 | -0.0111 | 0.2566 | 1,034.6301 | 0.086278 | -419.366455 | -419.358002 | -419.357058 | -419.399709 | 30.629 | O=C1OCC1(C#C)C#C | C#CC1(C#C)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 120.107 | 31.058 | -0.204 | 2 | 0 |
79,687 | 2.7591 | 1.52971 | 1.23318 | 2.807 | 66.81 | -0.2505 | -0.0338 | 0.2167 | 1,005.5807 | 0.111089 | -457.684991 | -457.677593 | -457.676649 | -457.716888 | 28.615 | OC1C2C3OC3C12C=O | O=CC12C(O)C1C1OC12 | false | CCC12C(C)C1C1CC12 | C1C2C1C1OC21 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
113,924 | 3.33747 | 0.76473 | 0.75459 | 2.814 | 79.42 | -0.247 | 0.0585 | 0.3055 | 1,640.6129 | 0.193633 | -441.45639 | -441.446202 | -441.445258 | -441.492349 | 37.623 | CC(O)CC1NC1CO | CC(O)CC1NC1CO | true | CCC1CC1CC(C)C | C1CN1 | 131.175 | 34.0953 | -0.91 | 3 | 3 |
78,993 | 2.81162 | 1.96659 | 1.53327 | 1.9626 | 70.21 | -0.2194 | 0.0652 | 0.2846 | 889.8484 | 0.136539 | -421.742317 | -421.735458 | -421.734514 | -421.773061 | 28.947 | OC1C2C3C4C3C2(O)C14 | OC1C2C3C4C1C2(O)C34 | false | CC1C2C3C4C1C2(C)C34 | C1C2C3C1C1C2C31 | 124.139 | 28.4066 | -0.7862 | 2 | 2 |
69,451 | 2.94243 | 1.12471 | 1.07029 | 3.0115 | 82.76 | -0.2424 | -0.0176 | 0.2248 | 1,251.9501 | 0.182643 | -387.109623 | -387.100809 | -387.099865 | -387.1434 | 33.645 | CC12CC1C(CC2)C=O | CC12CCC(C=O)C1C2 | false | CCC1CCC2(C)CC12 | C1CC2CC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
66,116 | 2.67318 | 1.47109 | 1.32133 | 3.3589 | 75.06 | -0.2467 | 0.021 | 0.2677 | 1,041.6317 | 0.149845 | -398.114937 | -398.10686 | -398.105916 | -398.147318 | 31.393 | NC1(CCN2CC12)C#N | N#CC1(N)CCN2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CN2C1 | 123.159 | 32.5094 | -0.70462 | 3 | 1 |
110,339 | 2.91784 | 1.19891 | 1.02879 | 2.3531 | 80.4 | -0.2253 | -0.0199 | 0.2053 | 1,264.8351 | 0.169401 | -403.122573 | -403.113325 | -403.112381 | -403.156911 | 34.158 | CCN1C2C1C(=O)C2C | CCN1C2C(=O)C(C)C21 | false | CCC1C2C(C)C(C)C12 | O=C1CC2NC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
66,176 | 3.4314 | 1.0922 | 0.98025 | 4.205 | 68.66 | -0.2476 | 0 | 0.2476 | 1,225.6155 | 0.147418 | -476.222522 | -476.213721 | -476.212776 | -476.256756 | 32.297 | OC1(CNC=O)COC1 | O=CNCC1(O)COC1 | false | CCCCC1(C)CCC1 | C1COC1 | 131.131 | 29.8355 | -1.5063 | 3 | 2 |
108,435 | 2.28405 | 1.71145 | 1.2102 | 4.8796 | 71.16 | -0.2379 | 0.007 | 0.2449 | 1,077.296 | 0.147808 | -439.082061 | -439.073711 | -439.072767 | -439.115095 | 31.194 | CCC12NCC1OC2=O | CCC12NCC1OC2=O | true | CCC12CCC1CC2C | O=C1OC2CNC12 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
88,629 | 3.50834 | 1.12217 | 1.03585 | 2.3469 | 79.24 | -0.2177 | 0.0748 | 0.2925 | 1,235.8378 | 0.170965 | -403.059009 | -403.050665 | -403.049721 | -403.092542 | 31.834 | CN1CC1C1C2COC12 | CN1CC1C1C2COC21 | false | CC1CC1C1C2CCC21 | C1NC1C1C2COC21 | 125.171 | 33.138 | -0.0548 | 2 | 0 |
108,551 | 3.11875 | 1.3591 | 1.18709 | 0.2103 | 88.34 | -0.2453 | 0.0915 | 0.3368 | 1,175.5609 | 0.208064 | -351.147951 | -351.139811 | -351.138866 | -351.180309 | 33.178 | CCC12CCC3CC1C23 | CCC12CCC3CC1C32 | false | CCC12CCC3CC1C32 | C1CC2C3CC1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
132,623 | 3.15723 | 1.42932 | 0.98571 | 2.2149 | 71.76 | -0.1948 | -0.0313 | 0.1636 | 1,102.3789 | 0.102433 | -474.213431 | -474.205803 | -474.204859 | -474.24522 | 29.696 | NC1=CN=C(N)C(F)=N1 | Nc1cnc(N)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 128.11 | 30.8148 | -0.2199 | 4 | 2 |
27,388 | 2.10669 | 1.8892 | 0.99669 | 5.6526 | 64.27 | -0.2355 | -0.0146 | 0.2209 | 1,078.8981 | 0.090548 | -489.950545 | -489.943097 | -489.942153 | -489.982487 | 28.286 | NC1=CC(=O)N=C(O)O1 | Nc1cc(=O)nc(O)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccocn1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
55,324 | 2.47284 | 1.33478 | 0.95892 | 3.8516 | 79.99 | -0.2389 | 0.0257 | 0.2646 | 1,250.8059 | 0.145474 | -401.930967 | -401.921326 | -401.920382 | -401.966387 | 33.937 | CC(=O)N1CCC1C#C | C#CC1CCN1C(C)=O | false | CCC1CCC1C(C)C | C1CNC1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
41,235 | 3.37668 | 1.86443 | 1.73072 | 2.3608 | 73.08 | -0.2422 | 0.0667 | 0.3089 | 854.2416 | 0.151837 | -401.881951 | -401.876081 | -401.875137 | -401.911774 | 25.696 | C1OC2C3C4CC12CN34 | C1OC2C3C4CC12CN43 | false | C1CC23CC4C(C2)C4C13 | C1OC2C3C4CC12CN43 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
2,877 | 6.67654 | 1.91669 | 1.58965 | 4.0748 | 62.51 | -0.2595 | 0.0069 | 0.2663 | 752.3547 | 0.115459 | -287.470402 | -287.464209 | -287.463265 | -287.500616 | 22.819 | N#CC1CC=CC1 | N#CC1CC=CC1 | true | CCC1CCCC1 | C1=CCCC1 | 93.129 | 27.477 | 1.47618 | 1 | 0 |
42,296 | 2.65528 | 1.49816 | 0.96955 | 2.0147 | 71.93 | -0.2674 | -0.0607 | 0.2067 | 1,134.359 | 0.099513 | -436.695008 | -436.686613 | -436.685669 | -436.728708 | 29.618 | O=C(C#C)N1CCC1=O | C#CC(=O)N1CCC1=O | false | CCC(C)C1CCC1C | O=C1CCN1 | 123.111 | 30.17 | -0.6215 | 2 | 0 |
37,526 | 3.69007 | 1.92901 | 1.68737 | 1.8378 | 72.84 | -0.2287 | 0.0726 | 0.3013 | 843.2369 | 0.15237 | -401.897477 | -401.891811 | -401.890867 | -401.92723 | 24.705 | C1C2C3C4OCC2C4N13 | C1OC2C3C1C1CN3C12 | false | C1CC2C3C1C1CC3C12 | C1OC2C3C1C1CN3C12 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
19,172 | 3.39895 | 2.01638 | 1.50594 | 1.8271 | 62.4 | -0.246 | -0.0116 | 0.2343 | 837.8297 | 0.118135 | -399.731098 | -399.724006 | -399.723061 | -399.76214 | 27.23 | CN1C2C(O)C1C2=O | CN1C2C(=O)C1C2O | false | CC1C2C(C)C1C2C | O=C1C2CC1N2 | 113.116 | 26.3528 | -1.3874 | 3 | 1 |
66,505 | 3.36929 | 1.92544 | 1.7271 | 0.7913 | 76.23 | -0.1917 | -0.0743 | 0.1174 | 835.9422 | 0.13624 | -384.533327 | -384.526791 | -384.525847 | -384.563606 | 28.073 | OC12C3C1C1=CC3C2C1 | OC12C3CC4=CC3C1C42 | false | CC12C3CC4CC3C1C42 | C1=C2CC3C1C1C2C31 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
87,566 | 2.46319 | 1.4407 | 1.24347 | 1.6749 | 82.49 | -0.2465 | 0.0865 | 0.3331 | 1,147.3368 | 0.181121 | -387.041377 | -387.03245 | -387.031506 | -387.07465 | 34.447 | CC1CC11C2OC2C1C | CC1CC12C(C)C1OC12 | false | CC1CC12C(C)C1CC12 | C1CC12CC1OC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
24,493 | 3.93184 | 1.70018 | 1.18694 | 3.9499 | 81.9 | -0.2164 | -0.0228 | 0.1936 | 967.4076 | 0.117814 | -379.762053 | -379.75592 | -379.754975 | -379.792261 | 25.319 | N1C=CC2=C1C=CC=N2 | c1cnc2cc[nH]c2c1 | false | C1CCC2CCCC2C1 | c1cnc2cc[nH]c2c1 | 118.139 | 36.0937 | 1.5629 | 1 | 1 |
116,876 | 3.43705 | 0.60912 | 0.54925 | 1.9418 | 81.02 | -0.2551 | 0.0095 | 0.2647 | 2,008.0025 | 0.13157 | -421.72854 | -421.717834 | -421.71689 | -421.766486 | 36.309 | COCC#CC(O)C#C | C#CC(O)C#CCOC | false | CCCCCC(C)CC | 124.139 | 34.4918 | -0.3697 | 2 | 1 |
|
132,395 | 1.76241 | 1.76231 | 0.88118 | 0.0004 | 60.13 | -0.2584 | -0.0112 | 0.2472 | 1,126.2867 | 0.075931 | -529.903101 | -529.896388 | -529.895444 | -529.934465 | 25.99 | FC1=CC(F)=CC(F)=C1 | Fc1cc(F)cc(F)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 132.084 | 26.316 | 2.1039 | 0 | 0 |
94,230 | 3.23765 | 0.99867 | 0.91849 | 4.4234 | 72.18 | -0.2437 | -0.0207 | 0.223 | 1,318.9939 | 0.155515 | -460.150338 | -460.140306 | -460.139361 | -460.186184 | 35.312 | CC1(CC=O)OCC1O | CC1(CC=O)OCC1O | true | CCCC1(C)CCC1C | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
27,860 | 2.08692 | 2.01256 | 1.02453 | 6.1166 | 65.25 | -0.248 | -0.0175 | 0.2305 | 1,058.0592 | 0.090157 | -486.166465 | -486.158038 | -486.157094 | -486.199976 | 29.836 | NC1=NC(N)=NC(=O)O1 | Nc1nc(N)oc(=O)n1 | false | CC1CC(C)CC(C)C1 | O=c1ncnco1 | 128.091 | 29.3928 | -1.4058 | 6 | 2 |
90,658 | 4.09774 | 1.02355 | 0.96518 | 3.1864 | 78.05 | -0.2441 | -0.0225 | 0.2216 | 1,280.0953 | 0.156952 | -423.001679 | -422.992696 | -422.991752 | -423.035145 | 33.524 | CC1OC2C1C2(C)C=O | CC1OC2C1C2(C)C=O | true | CCC1(C)C2CC(C)C21 | C1OC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
130,339 | 3.26908 | 1.64877 | 1.10606 | 10.68 | 75.34 | -0.1651 | -0.0189 | 0.1463 | 1,006.2167 | 0.103291 | -432.757427 | -432.750275 | -432.749331 | -432.789368 | 26.682 | [NH3+][C-]1C=CC2=NON=C12 | [NH3+][c-]1ccc2nonc21 | false | CC1CCC2CCCC12 | [c-]1ccc2nonc12 | 123.115 | 29.9451 | -0.1849 | 3 | 1 |
110,909 | 3.03774 | 1.42404 | 1.1977 | 2.7549 | 69.77 | -0.25 | 0.0663 | 0.3163 | 1,072.1072 | 0.161358 | -460.132053 | -460.124431 | -460.123487 | -460.163994 | 30.74 | OCC1C2CC(O2)C1O | OCC1C2CC(O2)C1O | true | CCC1C2CC(C2)C1C | C1CC2CC1O2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
20,303 | 4.82343 | 1.35276 | 1.32533 | 1.9614 | 71.8 | -0.2503 | 0.0877 | 0.338 | 998.6737 | 0.154767 | -347.74455 | -347.737444 | -347.7365 | -347.776347 | 27.277 | C1OC1C1C2CCC12 | C1OC1C1C2CCC21 | false | C1CC1C1C2CCC21 | C1OC1C1C2CCC21 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
46,045 | 3.61608 | 1.02334 | 0.90336 | 3.7933 | 79.12 | -0.2359 | 0.0385 | 0.2744 | 1,333.9284 | 0.173013 | -403.185665 | -403.177286 | -403.176342 | -403.219246 | 31.988 | O=C1CC(CN1)C1CC1 | O=C1CC(C2CC2)CN1 | false | CC1CCC(C2CC2)C1 | O=C1CC(C2CC2)CN1 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
30,176 | 4.40246 | 1.31724 | 1.07064 | 2.8856 | 70.41 | -0.2042 | 0 | 0.2042 | 1,094.5456 | 0.126197 | -437.904745 | -437.897488 | -437.896544 | -437.937057 | 27.376 | CC1CC2=C(O1)N=CO2 | CC1Cc2ocnc2O1 | false | CC1CC2CCCC2C1 | c1nc2c(o1)CCO2 | 125.127 | 30.297 | 0.998 | 3 | 0 |
114,067 | 2.79629 | 1.18715 | 1.00121 | 1.7526 | 83.65 | -0.2018 | 0.0775 | 0.2792 | 1,306.9649 | 0.191996 | -404.305867 | -404.295951 | -404.295007 | -404.340163 | 37.556 | CCN1CC2(O)CC12C | CCN1CC2(O)CC12C | true | CCC1CC2(C)CC12C | C1NC2CC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
126,888 | 6.26038 | 0.83099 | 0.75013 | 1.9903 | 67.01 | -0.2407 | 0.0188 | 0.2595 | 1,473.3767 | 0.111376 | -491.067885 | -491.05942 | -491.058475 | -491.102262 | 30.018 | CCN=C1ON=C(O)O1 | CCN=c1onc(O)o1 | false | CCCC1CCC(C)C1 | N=c1ocno1 | 130.103 | 26.5378 | -0.1062 | 5 | 1 |
36,793 | 7.62534 | 0.5013 | 0.49096 | 1.3019 | 86.68 | -0.2541 | 0.0347 | 0.2888 | 2,234.9934 | 0.179912 | -387.027311 | -387.01703 | -387.016086 | -387.063989 | 36.56 | C#CCOCCC1CC1 | C#CCOCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
25,790 | 4.33936 | 1.10834 | 0.88368 | 4.706 | 68.18 | -0.2155 | -0.0394 | 0.176 | 1,224.3804 | 0.101666 | -470.064031 | -470.055569 | -470.054625 | -470.097521 | 30.56 | NC(=O)C1=NC(N)=CO1 | NC(=O)c1nc(N)co1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 127.103 | 29.4333 | -0.6443 | 4 | 2 |
94,195 | 2.71533 | 1.2764 | 1.11355 | 1.2739 | 84.72 | -0.2481 | 0.0693 | 0.3174 | 1,238.6272 | 0.205058 | -388.268705 | -388.259259 | -388.258314 | -388.302472 | 37.169 | CC1CCC1(O)C1CC1 | CC1CCC1(O)C1CC1 | true | CC1CCC1(C)C1CC1 | C1CC(C2CC2)C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
98,447 | 3.04257 | 1.10323 | 1.03437 | 1.7018 | 79.21 | -0.2611 | 0.0176 | 0.2787 | 1,297.9244 | 0.181142 | -424.256026 | -424.246081 | -424.245137 | -424.291708 | 35.728 | COC(=O)C1(C)CCC1 | COC(=O)C1(C)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
121,662 | 3.72274 | 0.68151 | 0.60653 | 2.986 | 72.95 | -0.2509 | -0.0262 | 0.2246 | 1,802.8301 | 0.15633 | -460.147129 | -460.137029 | -460.136084 | -460.183847 | 34.782 | OCCCC(=O)C1CO1 | O=C(CCCO)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
90,880 | 3.23754 | 1.5557 | 1.41599 | 1.653 | 81.11 | -0.2402 | 0.0898 | 0.3299 | 1,021.2743 | 0.185533 | -387.062755 | -387.05558 | -387.054636 | -387.093993 | 30.017 | CC1OC2C3CC(C3)C12 | CC1OC2C3CC(C3)C12 | true | CC1CC2C3CC(C3)C12 | C1C2CC1C1OCC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
56,237 | 3.61509 | 0.87776 | 0.74846 | 9.1685 | 73.88 | -0.2311 | 0.0069 | 0.238 | 1,486.8377 | 0.15942 | -456.402603 | -456.393064 | -456.39212 | -456.437443 | 35.03 | NC(=[NH2+])CCCC([O-])=O | NC(=[NH2+])CCCC(=O)[O-] | false | CC(C)CCCC(C)C | 130.147 | 29.9778 | -2.9771 | 2 | 2 |
|
95,514 | 2.1626 | 1.70914 | 1.22971 | 1.5791 | 80.27 | -0.2477 | 0.0186 | 0.2663 | 1,115.49 | 0.181176 | -424.236416 | -424.227075 | -424.226131 | -424.269642 | 36.362 | CC1OCC=CC1(C)O | CC1OCC=CC1(C)O | true | CC1CCCCC1(C)C | C1=CCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
96,708 | 2.92257 | 0.90561 | 0.7728 | 2.9364 | 85.73 | -0.2233 | -0.065 | 0.1583 | 1,565.6845 | 0.178961 | -420.41845 | -420.407347 | -420.406403 | -420.455105 | 39.04 | CN=C(NC(C)C)C=O | CN=C(C=O)NC(C)C | false | CCC(CC)CC(C)C | 128.175 | 37.6947 | 0.2116 | 2 | 1 |
|
119,184 | 1.92238 | 1.16446 | 0.83886 | 3.4629 | 80.46 | -0.2673 | 0.0334 | 0.3007 | 1,434.9223 | 0.169535 | -403.151559 | -403.141372 | -403.140428 | -403.187089 | 36.552 | CC1CC1(CCO)C#N | CC1CC1(C#N)CCO | false | CCCC1(CC)CC1C | C1CC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
85,059 | 2.33265 | 1.5525 | 1.20775 | 2.0167 | 76.09 | -0.2593 | 0.0183 | 0.2776 | 1,120.8057 | 0.171192 | -440.313788 | -440.304675 | -440.303731 | -440.34722 | 34.762 | CC1OC(=N)C(O)C1C | CC1OC(=N)C(O)C1C | true | CC1CC(C)C(C)C1C | N=C1CCCO1 | 129.159 | 33.4445 | 0.37937 | 3 | 2 |
93,083 | 2.24735 | 1.58846 | 0.9706 | 2.041 | 71.76 | -0.2438 | -0.0244 | 0.2194 | 1,160.2135 | 0.137755 | -455.181531 | -455.173289 | -455.172345 | -455.214849 | 30.718 | OC1CN=CNC(=O)C1 | O=C1CC(O)CN=CN1 | false | CC1CCCCC(C)C1 | O=C1CCCN=CN1 | 128.131 | 32.1255 | -1.1045 | 3 | 2 |
76,704 | 2.87559 | 1.19703 | 0.99107 | 2.3538 | 77.49 | -0.2366 | 0.0156 | 0.2522 | 1,248.9974 | 0.156051 | -422.954444 | -422.944549 | -422.943605 | -422.989329 | 36.179 | CC1C(O)C1OCC#C | C#CCOC1C(C)C1O | false | CCCCC1C(C)C1C | C1CC1 | 126.155 | 33.7438 | 0.0154 | 2 | 1 |
33,494 | 2.56975 | 1.1076 | 0.91481 | 0.5898 | 88.77 | -0.2399 | 0.0558 | 0.2957 | 1,376.7352 | 0.181114 | -349.896213 | -349.886804 | -349.885859 | -349.930764 | 36.066 | C#CC1(CC2CC2)CC1 | C#CC1(CC2CC2)CC1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CC1 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
122,923 | 5.01353 | 0.50565 | 0.47339 | 0.3621 | 82.16 | -0.2636 | 0.0328 | 0.2963 | 2,254.4281 | 0.179144 | -424.182856 | -424.17163 | -424.170686 | -424.220211 | 39.528 | OCCCCC(O)C#C | C#CC(O)CCCCO | false | CCCCCC(C)CC | 128.171 | 35.7766 | 0.1431 | 2 | 2 |
|
103,015 | 1.98304 | 1.45742 | 1.13561 | 5.6342 | 69.66 | -0.2418 | 0.0172 | 0.259 | 1,143.0435 | 0.135197 | -455.116825 | -455.107268 | -455.106324 | -455.151005 | 34.893 | NCC1(C#N)C(O)C1O | N#CC1(CN)C(O)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 128.131 | 29.114 | -1.80952 | 4 | 3 |
86,470 | 2.3111 | 1.30735 | 0.9685 | 5.0718 | 77.71 | -0.3237 | -0.0088 | 0.3149 | 1,242.3072 | 0.135744 | -380.889028 | -380.88018 | -380.879236 | -380.922772 | 32.341 | CC1CC(C1)(C#N)C#N | CC1CC(C#N)(C#N)C1 | false | CCC1(CC)CC(C)C1 | C1CCC1 | 120.155 | 32.057 | 1.44986 | 2 | 0 |
97,342 | 2.82862 | 0.85548 | 0.66219 | 1.6913 | 77.69 | -0.2643 | -0.0321 | 0.2323 | 1,628.8246 | 0.122993 | -434.116709 | -434.107096 | -434.106151 | -434.152597 | 32.74 | CN=CNC(=O)CC#N | CN=CNC(=O)CC#N | true | CCCCC(C)CCC | 125.131 | 32.7887 | -0.32562 | 3 | 1 |
|
35,579 | 3.21192 | 1.28139 | 1.07247 | 4.6447 | 79.11 | -0.2478 | 0.0178 | 0.2657 | 1,157.2345 | 0.162581 | -382.076442 | -382.068708 | -382.067764 | -382.109053 | 29.983 | N#CC1NC2CCCC12 | N#CC1NC2CCCC12 | true | CCC1CC2CCCC12 | C1CC2CNC2C1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
130,524 | 4.16451 | 1.70128 | 1.20785 | 1.761 | 68.42 | -0.2732 | -0.0864 | 0.1868 | 904.9685 | 0.080641 | -431.686647 | -431.680942 | -431.679998 | -431.716678 | 22.466 | O1N=NC2=C1C=NC=C2 | c1cc2nnoc2cn1 | false | C1CCC2CCCC2C1 | c1cc2nnoc2cn1 | 121.099 | 29.599 | 0.6178 | 4 | 0 |
113,137 | 2.42402 | 1.18929 | 0.89362 | 2.3517 | 73.72 | -0.2686 | -0.0164 | 0.2522 | 1,268.2329 | 0.110851 | -416.742954 | -416.733822 | -416.732877 | -416.777225 | 32.843 | OCC1NC1(C#C)C#N | C#CC1(C#N)NC1CO | false | CCC1CC1(CC)CC | C1CN1 | 122.127 | 31.1865 | -1.15392 | 3 | 2 |
77,515 | 2.35182 | 1.82887 | 1.32066 | 1.5643 | 82.61 | -0.2287 | 0.0075 | 0.2362 | 1,071.7405 | 0.180311 | -387.065251 | -387.056253 | -387.055309 | -387.09789 | 35.845 | CC1C2(C)OC1(C)C=C2 | CC1C2(C)C=CC1(C)O2 | false | CC1C2(C)CCC1(C)C2 | C1=CC2CC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
6,565 | 3.08967 | 1.98908 | 1.52458 | 1.3698 | 68.21 | -0.2568 | 0.0739 | 0.3307 | 890.4348 | 0.15256 | -384.896263 | -384.88814 | -384.887196 | -384.927979 | 31.575 | CC12CC(O)(C1)C2O | CC12CC(O)(C1)C2O | true | CC1C2(C)CC1(C)C2 | C1C2CC1C2 | 114.144 | 28.2976 | -0.1079 | 2 | 2 |
119,008 | 2.71685 | 1.0741 | 0.95811 | 1.6614 | 82.07 | -0.2463 | 0.0785 | 0.3249 | 1,381.5692 | 0.205375 | -425.424194 | -425.41424 | -425.413295 | -425.459458 | 36.39 | COCC1(C)CCOC1 | COCC1(C)CCOC1 | true | CCCC1(C)CCCC1 | C1CCOC1 | 130.187 | 35.419 | 1.0594 | 2 | 0 |
29,703 | 2.45722 | 1.54261 | 0.96088 | 1.6309 | 76.78 | -0.16 | 0.0643 | 0.2244 | 1,195.8509 | 0.14754 | -435.282212 | -435.27204 | -435.271096 | -435.316996 | 36.483 | CN1C(N)=CC(O)=C1N | Cn1c(N)cc(O)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 127.147 | 35.9026 | -0.1049 | 4 | 3 |
110,801 | 2.27059 | 1.35014 | 1.03388 | 0.7473 | 88.17 | -0.2499 | 0.0484 | 0.2982 | 1,262.6604 | 0.181932 | -349.893645 | -349.884541 | -349.883597 | -349.92746 | 35.138 | CCC1C2CC(C#C)C12 | C#CC1CC2C(CC)C12 | false | CCC1CC2C(CC)C12 | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
11,253 | 4.81053 | 1.39007 | 1.22576 | 3.4247 | 70.91 | -0.2409 | -0.0066 | 0.2344 | 999.3772 | 0.131693 | -342.798404 | -342.790832 | -342.789888 | -342.830443 | 28.045 | CC1NC(C=C1)C#N | CC1C=CC(C#N)N1 | false | CCC1CCC(C)C1 | C1=CCNC1 | 108.144 | 31.1387 | 0.42648 | 2 | 1 |
132,530 | 3.09699 | 1.31208 | 0.93223 | 0.7524 | 79.5 | -0.2487 | -0.0147 | 0.234 | 1,226.8428 | 0.135355 | -426.052023 | -426.04343 | -426.042486 | -426.086013 | 31.116 | CC1=NC=C(C)C(F)=C1 | Cc1cc(F)c(C)cn1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 125.146 | 33.669 | 1.83754 | 1 | 0 |
81,575 | 3.29269 | 1.22929 | 0.99834 | 5.0744 | 70 | -0.2307 | 0.0305 | 0.2612 | 1,167.743 | 0.136994 | -455.098751 | -455.090605 | -455.089661 | -455.132136 | 31.103 | NC(=O)C1C2NC1C2O | NC(=O)C1C2NC1C2O | true | CC(C)C1C2CC1C2C | C1C2CC1N2 | 128.131 | 29.4029 | -2.1972 | 3 | 3 |
8,440 | 2.77523 | 2.1084 | 1.77199 | 2.442 | 70.98 | -0.2238 | 0.0672 | 0.2911 | 869.2935 | 0.163824 | -365.023075 | -365.014669 | -365.013724 | -365.054993 | 32.567 | CC12CN1CC2(C)O | CC1(O)CN2CC21C | false | CC1(C)CC2CC21C | C1CN2CC12 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
36,738 | 5.53132 | 0.72376 | 0.67441 | 5.2974 | 73.24 | -0.2689 | 0.0392 | 0.3081 | 1,619.4424 | 0.148067 | -439.103699 | -439.09479 | -439.093845 | -439.139107 | 30.946 | N#CCCC1OCCO1 | N#CCCC1OCCO1 | true | CCCCC1CCCC1 | C1COCO1 | 127.143 | 30.539 | 0.66308 | 3 | 0 |
5,921 | 3.79097 | 1.39037 | 1.30708 | 0.9684 | 65.8 | -0.2696 | 0.0044 | 0.274 | 980.0083 | 0.128832 | -379.963922 | -379.955009 | -379.954064 | -379.997011 | 31.801 | CC(C)(NC=O)C#N | CC(C)(C#N)NC=O | false | CCCC(C)(C)CC | 112.132 | 28.8917 | 0.03458 | 2 | 1 |
|
54,055 | 1.93882 | 1.565 | 0.93851 | 4.9302 | 73.99 | -0.2444 | -0.0045 | 0.2399 | 1,213.4059 | 0.123364 | -434.060174 | -434.050908 | -434.049964 | -434.094614 | 33.865 | NC(=N)N(CC#C)C=O | C#CCN(C=O)C(=N)N | false | CCCC(CC)C(C)C | 125.131 | 33.5171 | -1.02853 | 2 | 2 |
|
18,088 | 4.91219 | 1.10495 | 1.06723 | 1.952 | 67.65 | -0.2339 | 0.074 | 0.3079 | 1,152.0041 | 0.153603 | -384.881737 | -384.873713 | -384.872769 | -384.914916 | 29.263 | OCCC1C2COC12 | OCCC1C2COC12 | true | CCCC1C2CCC12 | C1OC2CC12 | 114.144 | 28.4228 | 0.0136 | 2 | 1 |
116,008 | 1.83167 | 1.63089 | 0.90956 | 0.8368 | 84.15 | -0.2426 | 0.0367 | 0.2793 | 1,347.5308 | 0.194778 | -404.376662 | -404.366959 | -404.366015 | -404.41149 | 35.366 | CCC1CCN=C1OC | CCC1CCN=C1OC | true | CCC1CCCC1CC | C1=NCCC1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
110,283 | 2.40262 | 1.4703 | 1.26165 | 2.9526 | 72.37 | -0.2347 | -0.0166 | 0.2181 | 1,097.8225 | 0.146073 | -439.051259 | -439.042301 | -439.041357 | -439.085057 | 32.408 | COC1C2C(C)N2C1=O | COC1C(=O)N2C(C)C12 | false | CCC1C(C)C2C(C)C12 | O=C1CC2CN12 | 127.143 | 30.893 | -0.3857 | 2 | 0 |
71,556 | 2.75103 | 1.48357 | 1.37492 | 2.8673 | 66.71 | -0.2457 | -0.0469 | 0.1988 | 990.4893 | 0.108906 | -457.653742 | -457.645894 | -457.64495 | -457.686271 | 29.164 | CC12OC3C1OC23C=O | CC12OC3C1OC32C=O | false | CCC12CC3C1CC32C | O1C2C3OC2C13 | 126.111 | 26.946 | -0.506 | 3 | 0 |
13,678 | 5.12547 | 0.94614 | 0.91125 | 4.4017 | 69.65 | -0.2734 | 0.0112 | 0.2845 | 1,301.7209 | 0.152424 | -384.950015 | -384.941232 | -384.940288 | -384.984503 | 30.764 | CC1CC1COC=O | CC1CC1COC=O | true | CCCCC1CC1C | C1CC1 | 114.144 | 29.287 | 0.8154 | 2 | 0 |
73,320 | 2.98832 | 2.02346 | 1.43707 | 1.117 | 75.06 | -0.2384 | 0.071 | 0.3094 | 925.7745 | 0.148207 | -401.823769 | -401.81691 | -401.815966 | -401.854516 | 28.516 | CC12COC34CN(C13)C24 | CC12COC34CN(C13)C24 | true | CC12CCC34CC(C13)C24 | C1OC23CN4C2C1C43 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
18,975 | 3.99497 | 2.13247 | 1.74207 | 0.2265 | 78.17 | -0.2795 | 0.0906 | 0.3701 | 831.6364 | 0.181448 | -311.840567 | -311.834465 | -311.833521 | -311.87036 | 26.115 | C1C2C3CCCC2C13 | C1CC2C3CC2C3C1 | false | C1CC2C3CC2C3C1 | C1CC2C3CC2C3C1 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
125,801 | 3.36211 | 1.59307 | 1.09877 | 3.177 | 64.33 | -0.2091 | -0.0014 | 0.2076 | 1,030.4016 | 0.101173 | -473.779171 | -473.771806 | -473.770862 | -473.811234 | 26.856 | CC1=NOC2=C1OCO2 | Cc1noc2c1OCO2 | false | CC1CCC2CCCC12 | c1noc2c1OCO2 | 127.099 | 27.363 | 0.71172 | 4 | 0 |
106,913 | 4.05622 | 1.12007 | 1.0011 | 3.9845 | 75.02 | -0.2374 | -0.0491 | 0.1883 | 1,182.0525 | 0.136219 | -421.837483 | -421.829421 | -421.828477 | -421.870213 | 30.628 | OCC12CC1C(=O)C=C2 | O=C1C=CC2(CO)CC12 | false | CCC12CCC(C)C1C2 | O=C1C=CC2CC12 | 124.139 | 31.7728 | 0.1239 | 2 | 1 |
96,980 | 2.80145 | 1.51429 | 1.07004 | 4.1788 | 74.29 | -0.2465 | -0.0617 | 0.1848 | 1,114.2054 | 0.123746 | -437.892295 | -437.884181 | -437.883237 | -437.925897 | 29.465 | CN=C1OC2CC2C1=O | CN=C1OC2CC2C1=O | true | CCC1CC2CC2C1C | N=C1OC2CC2C1=O | 125.127 | 31.346 | 0.0025 | 3 | 0 |
Subsets and Splits