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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
41,256 | 3.05429 | 2.17374 | 1.73224 | 1.3904 | 63.39 | -0.2465 | 0.0282 | 0.2747 | 796.0173 | 0.113685 | -457.635468 | -457.629678 | -457.628734 | -457.665374 | 24.338 | C1OC2C3OC4C3OC124 | C1OC2C3OC4C3OC124 | true | C1CC23CC4C(CC42)C13 | C1OC2C3OC4C3OC124 | 126.111 | 26.005 | -0.6962 | 3 | 0 |
116,069 | 2.58063 | 1.13311 | 0.83031 | 3.8866 | 82.99 | -0.2333 | 0.035 | 0.2683 | 1,428.8087 | 0.196166 | -404.409891 | -404.400657 | -404.399713 | -404.444184 | 34.808 | CCC1CCNC(=O)C1 | CCC1CCNC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CCCCN1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
2,571 | 4.06461 | 2.46426 | 1.72698 | 2.0186 | 52.2 | -0.2605 | -0.052 | 0.2084 | 692.9629 | 0.088765 | -360.502298 | -360.495547 | -360.494603 | -360.533163 | 23.243 | O=CC1(CN1)C=O | O=CC1(C=O)CN1 | false | CCC1(CC)CC1 | C1CN1 | 99.089 | 22.8617 | -1.2738 | 3 | 1 |
34,634 | 2.98043 | 1.36133 | 1.00435 | 1.0199 | 90.68 | -0.22 | -0.0137 | 0.2063 | 1,197.2646 | 0.160339 | -348.729502 | -348.72141 | -348.720466 | -348.76198 | 32.128 | C#CC1=CCCC2CC12 | C#CC1=CCCC2CC12 | true | CCC1CCCC2CC12 | C1=CC2CC2CC1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
40,154 | 2.64521 | 1.54103 | 1.24501 | 2.0376 | 71.31 | -0.2376 | 0.0608 | 0.2984 | 1,053.3752 | 0.147522 | -439.007337 | -438.999378 | -438.998434 | -439.040262 | 30.044 | C1OC11CNC11COC1 | C1OCC12NCC21CO1 | false | C1CC2(C1)CCC21CC1 | C1OCC12NCC21CO1 | 127.143 | 30.2357 | -0.8724 | 3 | 1 |
71,304 | 2.64343 | 1.8636 | 1.42511 | 1.5789 | 73.77 | -0.2316 | 0.0744 | 0.306 | 960.0322 | 0.161156 | -422.992555 | -422.985319 | -422.984375 | -423.023681 | 30.193 | OC12CC3C(OCC1)C23 | OC12CCOC3C(C1)C32 | false | CC12CCCC3C(C1)C32 | C1CC2CC3C(O1)C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
32,777 | 3.06852 | 1.29557 | 0.94693 | 2.9802 | 71.67 | -0.189 | 0.0306 | 0.2195 | 1,199.3732 | 0.136627 | -458.987032 | -458.978789 | -458.977845 | -459.020323 | 31.24 | OCCC1=C(O)C=CO1 | OCCc1occc1O | false | CCCC1CCCC1C | c1ccoc1 | 128.127 | 31.1626 | 0.52 | 3 | 2 |
40,401 | 3.33596 | 1.274 | 1.13708 | 0.1972 | 86.94 | -0.222 | 0.0244 | 0.2463 | 1,171.0779 | 0.184181 | -349.937915 | -349.93007 | -349.929126 | -349.970287 | 31.959 | C1CC1C12CC1C=CC2 | C1=CC2CC2(C2CC2)C1 | false | C1CC2CC2(C2CC2)C1 | C1=CC2CC2(C2CC2)C1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
5,894 | 3.94537 | 0.88969 | 0.87894 | 0.9955 | 82.66 | -0.2492 | 0.0732 | 0.3224 | 1,494.2921 | 0.220223 | -351.407117 | -351.3963 | -351.395356 | -351.442899 | 39.045 | COCCC(C)(C)C | COCCC(C)(C)C | true | CCCCC(C)(C)C | 116.204 | 35.948 | 2.069 | 1 | 0 |
|
89,641 | 4.73157 | 1.02987 | 0.96865 | 0.7097 | 76.22 | -0.234 | 0.0643 | 0.2983 | 1,272.7562 | 0.158064 | -422.962396 | -422.953992 | -422.953048 | -422.995663 | 31.913 | CC1OC2(CC12)C1CO1 | CC1OC2(C3CO3)CC12 | false | CC1CC2(C3CC3)CC12 | C1OC2(C3CO3)CC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
3,432 | 5.17881 | 3.0336 | 2.17018 | 4.2834 | 46.22 | -0.2676 | -0.0167 | 0.2509 | 571.0194 | 0.079507 | -380.401348 | -380.396123 | -380.395179 | -380.430397 | 19.204 | O=C1OCC2OC12 | O=C1OCC2OC12 | true | CC1CCC2CC12 | O=C1OCC2OC12 | 100.073 | 19.62 | -0.6894 | 3 | 0 |
13,084 | 4.46773 | 1.26752 | 1.07659 | 3.556 | 65.31 | -0.2497 | 0.0345 | 0.2842 | 1,067.6189 | 0.131246 | -379.90668 | -379.898744 | -379.8978 | -379.939652 | 28.621 | OC1CNC1CC#N | N#CCC1NCC1O | false | CCCC1CCC1C | C1CNC1 | 112.132 | 28.0275 | -0.76722 | 3 | 2 |
37,943 | 3.09818 | 1.65881 | 1.28851 | 0.3013 | 87.97 | -0.2296 | 0.0175 | 0.2471 | 1,045.8514 | 0.186732 | -349.912166 | -349.905244 | -349.9043 | -349.943146 | 29.384 | C1C2C3CCC=CC2C13 | C1=CC2C3CC2C3CC1 | false | C1CCC2C3CC2C3C1 | C1=CC2C3CC2C3CC1 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
36,175 | 3.66605 | 1.2337 | 1.13649 | 3.71 | 76.31 | -0.2401 | 0.0287 | 0.2688 | 1,101.7989 | 0.137236 | -380.790666 | -380.783304 | -380.78236 | -380.822993 | 28.455 | N#CCC12NC3C1CC23 | N#CCC12NC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3NC2C13 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
92,939 | 2.29084 | 1.54145 | 1.22846 | 3.8109 | 77.6 | -0.2699 | -0.0172 | 0.2527 | 1,092.4259 | 0.14706 | -401.973376 | -401.964495 | -401.963551 | -402.006647 | 33.482 | CC1CC=CC1(O)C#N | CC1CC=CC1(O)C#N | true | CCC1(C)CCCC1C | C1=CCCC1 | 123.155 | 33.4838 | 0.83708 | 2 | 1 |
47,632 | 2.44746 | 1.70183 | 1.14389 | 5.5139 | 74.83 | -0.2533 | -0.0708 | 0.1825 | 1,057.7777 | 0.12527 | -437.905439 | -437.897697 | -437.896753 | -437.93808 | 29.077 | N=C1OCCC=CC1=O | N=C1OCCC=CC1=O | true | CC1CCCCCC1C | N=C1OCCC=CC1=O | 125.127 | 32.4427 | 0.50927 | 3 | 1 |
96,877 | 4.09622 | 0.9325 | 0.81904 | 6.6385 | 71.72 | -0.2338 | 0.0129 | 0.2467 | 1,387.8036 | 0.135897 | -455.171045 | -455.16189 | -455.160946 | -455.206003 | 32.113 | C[NH+]=C1CC(N1)C([O-])=O | C[NH+]=C1CC(C(=O)[O-])N1 | false | CCC1CC(C(C)C)C1 | [NH+]=C1CCN1 | 128.131 | 28.4414 | -3.7929 | 2 | 2 |
126,897 | 3.08731 | 1.05716 | 0.80212 | 4.1092 | 81.15 | -0.1981 | 0.0195 | 0.2176 | 1,446.0978 | 0.158736 | -419.210005 | -419.200382 | -419.199438 | -419.245744 | 33.857 | CCNC1=C(C)C=NO1 | CCNc1oncc1C | false | CCCC1CCCC1C | c1cnoc1 | 126.159 | 35.4037 | 1.41482 | 3 | 1 |
44,090 | 3.69476 | 1.44774 | 1.19517 | 2.5356 | 72.09 | -0.235 | -0.0283 | 0.2068 | 1,024.0426 | 0.135986 | -421.788518 | -421.781357 | -421.780413 | -421.820186 | 28.303 | O=C1CC23OCC2CC13 | O=C1CC23OCC2CC13 | true | CC1CC23CCC2CC13 | O=C1CC23OCC2CC13 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
29,619 | 3.04349 | 1.29565 | 0.90877 | 4.1906 | 71.02 | -0.1948 | 0.0211 | 0.216 | 1,190.8587 | 0.113439 | -453.996593 | -453.988065 | -453.987121 | -454.029979 | 31.122 | OC1=CNC=C1NC=O | O=CNc1c[nH]cc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 126.115 | 32.1442 | 0.2886 | 2 | 3 |
73,402 | 2.59993 | 1.94793 | 1.49536 | 1.4651 | 81.02 | -0.2256 | 0.0856 | 0.3112 | 976.8444 | 0.185309 | -387.092572 | -387.085285 | -387.084341 | -387.123703 | 30.5 | CC12OCC3C1CCC23 | CC12OCC3C1CCC32 | false | CC12CCC3C1CCC32 | C1OC2C3CCC2C13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
61,527 | 3.25023 | 0.88479 | 0.87017 | 1.1835 | 84.94 | -0.2557 | 0.0326 | 0.2883 | 1,461.3112 | 0.179387 | -387.040617 | -387.030262 | -387.029318 | -387.076474 | 38.586 | CC1(CC(O)C#C)CC1 | C#CC(O)CC1(C)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
92,575 | 3.83591 | 1.19585 | 1.00546 | 2.6307 | 77.91 | -0.2271 | 0.0146 | 0.2417 | 1,193.0026 | 0.160743 | -423.031032 | -423.023147 | -423.022203 | -423.063799 | 30.623 | OC1CC2OCC=C2C1 | OC1CC2=CCOC2C1 | false | CC1CC2CCCC2C1 | C1=C2CCCC2OC1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
13,443 | 3.4301 | 1.40247 | 1.24906 | 3.2898 | 61.84 | -0.2585 | -0.0072 | 0.2513 | 1,007.8276 | 0.128049 | -420.872861 | -420.864168 | -420.863223 | -420.906504 | 30.253 | CC1C(O)C1OC=O | CC1C(O)C1OC=O | true | CCCC1C(C)C1C | C1CC1 | 116.116 | 26.1078 | -0.4614 | 3 | 1 |
71,211 | 2.39856 | 2.09147 | 1.61796 | 3.1961 | 71.07 | -0.2259 | -0.016 | 0.2099 | 901.7721 | 0.13633 | -421.801586 | -421.794418 | -421.793474 | -421.832924 | 28.557 | CC12OC3C(CC13)C2=O | CC12OC3C(CC31)C2=O | false | CC1C2CC3C2CC13C | O=C1C2CC3C1OC23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
119,898 | 2.75919 | 1.03992 | 0.95527 | 3.2573 | 82.9 | -0.2327 | 0.0607 | 0.2934 | 1,390.48 | 0.203734 | -425.41537 | -425.404705 | -425.403761 | -425.45053 | 39.805 | CC1(C)C(O)C1CCO | CC1(C)C(O)C1CCO | true | CCCC1C(C)C1(C)C | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
115,000 | 2.19435 | 1.35959 | 1.05446 | 1.3545 | 86.59 | -0.2349 | 0.0296 | 0.2645 | 1,269.0746 | 0.205072 | -388.302992 | -388.293173 | -388.292229 | -388.337073 | 37.865 | CC1(C)C=CCC1CO | CC1(C)C=CCC1CO | true | CCC1CCCC1(C)C | C1=CCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
106,334 | 4.80321 | 0.91465 | 0.88664 | 4.654 | 85.57 | -0.3051 | 0.0282 | 0.3332 | 1,377.0096 | 0.171618 | -365.992749 | -365.984123 | -365.983178 | -366.026109 | 33.011 | CCC12CC(C1)(C2)C#N | CCC12CC(C#N)(C1)C2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1C2 | 121.183 | 34.621 | 2.09028 | 1 | 0 |
94,350 | 3.3976 | 1.05519 | 0.91594 | 3.7976 | 81.71 | -0.2473 | 0.0033 | 0.2506 | 1,329.7722 | 0.170027 | -403.137754 | -403.128704 | -403.12776 | -403.171759 | 33.538 | CC1CCC11CN1C=O | CC1CCC12CN2C=O | false | CCC1CC12CCC2C | C1CC2(C1)CN2 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
106,762 | 2.24194 | 1.44013 | 1.10432 | 2.5873 | 78.71 | -0.2442 | 0.0574 | 0.3017 | 1,197.6906 | 0.181514 | -424.194111 | -424.184616 | -424.183672 | -424.228267 | 36.235 | CC12CC1(CO)C(O)C2 | CC12CC(O)C1(CO)C2 | false | CCC12CC1(C)CC2C | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
90,515 | 3.09689 | 1.09416 | 1.00682 | 4.8585 | 75.79 | -0.2694 | 0.0423 | 0.3117 | 1,228.4237 | 0.148237 | -401.929565 | -401.921185 | -401.920241 | -401.963039 | 31.686 | OC1CC2C(CC#N)C12 | N#CCC1C2CC(O)C12 | false | CCCC1C2CC(C)C12 | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
55,941 | 4.27055 | 1.01657 | 0.90925 | 2.0302 | 69.03 | -0.2347 | 0.0581 | 0.2928 | 1,276.0129 | 0.136655 | -455.137359 | -455.12904 | -455.128096 | -455.171369 | 30.962 | NC(=O)OC1CC2NC12 | NC(=O)OC1CC2NC21 | false | CC(C)CC1CC2CC12 | C1CC2NC12 | 128.131 | 29.7851 | -0.8056 | 3 | 2 |
117,902 | 3.45836 | 0.8795 | 0.75092 | 3.328 | 84.52 | -0.2356 | -0.0384 | 0.1972 | 1,547.5289 | 0.170038 | -399.346209 | -399.335635 | -399.334691 | -399.38269 | 36.694 | CCCN(C)C(=N)C#N | CCCN(C)C(=N)C#N | true | CCCC(C)C(C)CC | 125.175 | 36.2607 | 0.82905 | 2 | 1 |
|
127,404 | 2.99361 | 1.66761 | 1.10688 | 3.3377 | 79.18 | -0.1842 | 0.042 | 0.2262 | 1,078.3499 | 0.151412 | -398.136807 | -398.129129 | -398.128185 | -398.168835 | 29.41 | CN1CCC2=C1NN=C2 | CN1CCc2cn[nH]c21 | false | CC1CCC2CCCC12 | c1n[nH]c2c1CCN2 | 123.159 | 35.5617 | 0.402 | 2 | 1 |
51,968 | 5.29313 | 0.71151 | 0.64563 | 4.3902 | 74.39 | -0.2536 | -0.0354 | 0.2182 | 1,658.6874 | 0.120301 | -437.852046 | -437.84223 | -437.841285 | -437.888283 | 33.717 | N=COCC(=O)CC#C | C#CCC(=O)COC=N | false | CCCCC(C)CCC | 125.127 | 33.1927 | 0.20247 | 3 | 1 |
|
92,844 | 3.594 | 1.31821 | 1.02864 | 2.6176 | 76.38 | -0.2182 | 0.0221 | 0.2403 | 1,168.3924 | 0.162031 | -419.188188 | -419.180408 | -419.179463 | -419.220339 | 30.398 | CC1CN=C2OCC2N1 | CC1CN=C2OCC2N1 | true | CC1CCC2CCC2C1 | C1CNC2COC2=N1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
22,442 | 2.57914 | 1.11793 | 0.79299 | 3.2076 | 77.72 | -0.2454 | -0.036 | 0.2094 | 1,452.0702 | 0.156863 | -456.339621 | -456.328934 | -456.32799 | -456.377337 | 37.056 | CCC(=NO)C(=O)NC | CCC(=NO)C(=O)NC | true | CCC(C)C(CC)CC | 130.147 | 33.5792 | -0.0274 | 3 | 2 |
|
6,383 | 2.99264 | 1.22052 | 1.0815 | 0.7213 | 78.55 | -0.2424 | 0.0349 | 0.2773 | 1,245.2077 | 0.185607 | -366.280378 | -366.269933 | -366.268989 | -366.316617 | 36.361 | COC(C)=NC(C)C | COC(C)=NC(C)C | true | CCC(C)CC(C)C | 115.176 | 35.254 | 1.4596 | 2 | 0 |
|
115,216 | 4.08554 | 0.99627 | 0.84126 | 3.9652 | 72.51 | -0.2526 | 0.0085 | 0.2611 | 1,371.306 | 0.159152 | -460.200348 | -460.191473 | -460.190529 | -460.234388 | 32.358 | CCC1COC(=O)CO1 | CCC1COC(=O)CO1 | true | CCC1CCC(C)CC1 | O=C1COCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
96,177 | 2.24452 | 1.85029 | 1.17108 | 1.6376 | 78.39 | -0.2453 | 0.0808 | 0.3261 | 1,106.9561 | 0.184234 | -424.217083 | -424.208957 | -424.208012 | -424.249612 | 31.771 | CC1CCOC2COC12 | CC1CCOC2COC12 | true | CC1CCCC2CCC12 | C1COC2COC2C1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
65,108 | 3.08528 | 1.37895 | 1.14513 | 2.5713 | 79.09 | -0.2281 | 0.0751 | 0.3032 | 1,133.5963 | 0.171292 | -403.091848 | -403.083634 | -403.082689 | -403.124512 | 32.924 | OC1(CC1)C12CCC1N2 | OC1(C23CCC2N3)CC1 | false | CC1(C23CCC2C3)CC1 | C1CC1C12CCC1N2 | 125.171 | 33.0725 | 0.0157 | 2 | 2 |
71,338 | 3.48587 | 1.32573 | 1.08768 | 3.8985 | 70.19 | -0.2474 | -0.0277 | 0.2198 | 1,083.8028 | 0.12316 | -437.787987 | -437.780386 | -437.779442 | -437.820258 | 29.023 | OC12CN3C1C(C=O)C23 | O=CC1C2N3CC2(O)C13 | false | CCC1C2C3CC2(C)C13 | C1C2C3CN2C13 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
116,648 | 3.27312 | 0.87936 | 0.70276 | 2.7028 | 82.6 | -0.2311 | 0.0142 | 0.2453 | 1,615.4243 | 0.170194 | -436.512469 | -436.502079 | -436.501134 | -436.548225 | 37.223 | CCN=CN(C)C(N)=O | CCN=CN(C)C(N)=O | true | CCCCC(C)C(C)C | 129.163 | 36.3794 | 0.0451 | 2 | 1 |
|
13,261 | 5.77964 | 0.98691 | 0.90938 | 3.1088 | 62.2 | -0.2607 | 0.0016 | 0.2624 | 1,226.1598 | 0.129698 | -420.86817 | -420.860046 | -420.859102 | -420.902607 | 27.218 | O=COCC1COC1 | O=COCC1COC1 | true | CCCCC1CCC1 | C1COC1 | 116.116 | 26.325 | -0.1942 | 3 | 0 |
77,558 | 2.33948 | 1.44927 | 1.31638 | 2.3321 | 71.31 | -0.238 | 0.0691 | 0.3071 | 1,083.3423 | 0.156342 | -460.12514 | -460.115696 | -460.114751 | -460.158432 | 36.613 | CC1(O)C2CC2(O)C1O | CC1(O)C(O)C2(O)CC12 | false | CC1C(C)(C)C2CC12C | C1CC2CC12 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
1,470 | 6.41145 | 1.25296 | 1.13614 | 0.744 | 73.38 | -0.2584 | 0.0553 | 0.3136 | 1,082.5284 | 0.169257 | -273.763068 | -273.754165 | -273.753221 | -273.796122 | 32.331 | CCC(C)CC#C | C#CCC(C)CC | false | CCCC(C)CC | 96.173 | 32.905 | 2.0558 | 0 | 0 |
|
8,629 | 2.52038 | 1.74476 | 1.40694 | 2.9108 | 67.11 | -0.2799 | 0.0074 | 0.2873 | 946.5517 | 0.116225 | -362.635284 | -362.626346 | -362.625402 | -362.668372 | 32.14 | CC(CO)(C#C)C#N | C#CC(C)(C#N)CO | false | CCC(C)(CC)CC | 109.128 | 29.6388 | 0.14178 | 2 | 1 |
|
79,533 | 2.84658 | 1.70388 | 1.60473 | 1.4638 | 79.68 | -0.2487 | 0.0671 | 0.3158 | 959.3137 | 0.186936 | -387.100923 | -387.093991 | -387.093047 | -387.131738 | 29.765 | OC1C2C3CC2CC1C3 | OC1C2CC3CC(C2)C31 | false | CC1C2CC3CC(C2)C31 | C1C2CC3CC1C3C2 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
81,494 | 3.48008 | 1.23797 | 1.0355 | 0.7491 | 90.16 | -0.2495 | 0.0508 | 0.3002 | 1,229.0796 | 0.181137 | -349.869778 | -349.860701 | -349.859757 | -349.902841 | 35.878 | CC1C2CC1C2(C)C#C | C#CC1(C)C2CC1C2C | false | CCC1(C)C2CC1C2C | C1C2CC1C2 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
12,992 | 2.82546 | 2.70661 | 1.61693 | 3.1067 | 62.33 | -0.2634 | 0.0079 | 0.2713 | 797.4971 | 0.1192 | -399.801999 | -399.795001 | -399.794057 | -399.833019 | 26.342 | CC12OC1COC2=N | CC12OC1COC2=N | true | CC1CCC2CC12C | N=C1OCC2OC12 | 113.116 | 26.9567 | 0.15137 | 3 | 1 |
88,348 | 2.10439 | 1.3156 | 0.89774 | 4.1824 | 81.98 | -0.2821 | 0.016 | 0.2981 | 1,311.4073 | 0.145598 | -364.775145 | -364.765534 | -364.76459 | -364.810066 | 34.897 | CC1CC1C(C#C)C#N | C#CC(C#N)C1CC1C | false | CCC(CC)C1CC1C | C1CC1 | 119.167 | 35.207 | 1.41538 | 1 | 0 |
25,064 | 6.10865 | 0.91779 | 0.80185 | 0.1278 | 65.27 | -0.2368 | -0.0018 | 0.235 | 1,304.2839 | 0.089352 | -452.77225 | -452.764602 | -452.763658 | -452.805283 | 27.361 | N=C1OC=C(CC#N)O1 | N#CCc1coc(=N)o1 | false | CCCC1CCC(C)C1 | N=c1occo1 | 124.099 | 26.1457 | 0.41815 | 4 | 1 |
34,922 | 2.92018 | 1.64067 | 1.30768 | 6.1992 | 71.89 | -0.2429 | 0.0436 | 0.2865 | 972.8652 | 0.127209 | -396.88426 | -396.87733 | -396.876386 | -396.9157 | 27.399 | N#CC1C2NC2C2NC12 | N#CC1C2NC2C2NC12 | true | CCC1C2CC2C2CC12 | C1C2NC2C2NC12 | 121.143 | 30.5264 | -1.17942 | 3 | 2 |
30,753 | 3.02732 | 1.25631 | 0.94604 | 2.635 | 76.34 | -0.1794 | 0.0524 | 0.2318 | 1,257.9294 | 0.146109 | -439.103817 | -439.093912 | -439.092968 | -439.138862 | 35.193 | COC1=C(O)C(C)=CN1 | COc1[nH]cc(C)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 127.143 | 33.7465 | 1.03732 | 2 | 2 |
64,583 | 3.93809 | 1.19482 | 1.18353 | 2.4183 | 76.95 | -0.2277 | -0.0344 | 0.1933 | 1,090.0413 | 0.135773 | -421.83258 | -421.824832 | -421.823888 | -421.864733 | 30.169 | OC1(C=O)C2CC=CC12 | O=CC1(O)C2C=CCC21 | false | CCC1(C)C2CCCC21 | C1=CC2CC2C1 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
93,400 | 2.5058 | 1.46789 | 1.0719 | 3.9603 | 72.32 | -0.2668 | -0.0505 | 0.2163 | 1,133.3496 | 0.135956 | -459.009891 | -459.001408 | -459.000464 | -459.042995 | 31.52 | CC1=CC(=O)OCC1O | CC1=CC(=O)OCC1O | true | CC1CCC(C)C(C)C1 | O=C1C=CCCO1 | 128.127 | 30.7228 | -0.1496 | 3 | 1 |
118,722 | 2.36001 | 1.35047 | 1.03407 | 1.0083 | 86.03 | -0.2367 | 0.0861 | 0.3228 | 1,293.9174 | 0.204673 | -388.260928 | -388.251299 | -388.250355 | -388.295318 | 36.6 | CCOC1(C)C2CCC12 | CCOC1(C)C2CCC21 | false | CCCC1(C)C2CCC21 | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
52,631 | 2.15544 | 1.04797 | 0.95128 | 3.6096 | 77.86 | -0.2534 | -0.0384 | 0.215 | 1,355.6838 | 0.106375 | -420.556575 | -420.545875 | -420.544931 | -420.593816 | 36.041 | CC#CC(O)(C=O)C#C | C#CC(O)(C#CC)C=O | false | CCCC(C)(CC)CC | 122.123 | 33.2968 | -0.4271 | 2 | 1 |
|
52,085 | 3.07446 | 1.08539 | 0.89862 | 5.7342 | 64.12 | -0.2754 | -0.0566 | 0.2188 | 1,256.9884 | 0.109217 | -494.897351 | -494.888428 | -494.887484 | -494.932087 | 30.512 | O=COCC1(CO1)C=O | O=COCC1(C=O)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 130.099 | 26.763 | -0.8727 | 4 | 0 |
101,826 | 3.71618 | 0.64166 | 0.62747 | 0.3817 | 87.41 | -0.246 | 0.0853 | 0.3313 | 1,974.0202 | 0.224724 | -426.620749 | -426.608685 | -426.60774 | -426.659428 | 42.235 | COC(C)COC(C)C | COC(C)COC(C)C | true | CCC(C)CCC(C)C | 132.203 | 37.559 | 1.4463 | 2 | 0 |
|
27,551 | 4.99433 | 0.92966 | 0.82403 | 1.0249 | 79.02 | -0.1795 | 0.0626 | 0.2421 | 1,383.6402 | 0.148558 | -401.967021 | -401.958509 | -401.957565 | -402.000643 | 32.457 | OC1=CC(=CN1)C1CC1 | Oc1cc(C2CC2)c[nH]1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CC2)c[nH]1 | 123.155 | 34.4325 | 1.5977 | 1 | 2 |
51,896 | 6.88875 | 0.73178 | 0.70075 | 4.8841 | 73.98 | -0.2433 | -0.0194 | 0.2238 | 1,560.306 | 0.122251 | -437.851993 | -437.843633 | -437.842689 | -437.886688 | 29.629 | O=CCN=C1OC2CC12 | O=CCN=C1OC2CC12 | true | CCCCC1CC2CC12 | N=C1OC2CC12 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
35,791 | 3.5897 | 1.14917 | 0.96886 | 5.2576 | 79.2 | -0.257 | 0.0418 | 0.2987 | 1,220.9629 | 0.162875 | -382.081861 | -382.074086 | -382.073142 | -382.114242 | 30.392 | N#CC1CCC2NC2C1 | N#CC1CCC2NC2C1 | true | CCC1CCC2CC2C1 | C1CCC2NC2C1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
108,003 | 3.58501 | 1.46881 | 1.31631 | 1.9137 | 80.35 | -0.2253 | 0.0741 | 0.2994 | 1,047.2852 | 0.172332 | -365.93307 | -365.925699 | -365.924754 | -365.964821 | 29.941 | CCC12CC3C4C1N4C23 | CCC12CC3C4C1N4C32 | false | CCC12CC3C4C(C31)C42 | C1C2C3C1C1C2N31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
59,526 | 3.82621 | 0.86125 | 0.77478 | 0.1557 | 94.15 | -0.2593 | 0.085 | 0.3443 | 1,611.3169 | 0.228065 | -352.342929 | -352.33297 | -352.332026 | -352.377764 | 38.535 | CC(C)C1CC2(CC2)C1 | CC(C)C1CC2(CC2)C1 | true | CC(C)C1CC2(CC2)C1 | C1CC2(C1)CC2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
23,964 | 3.46896 | 1.35199 | 0.98501 | 3.1066 | 87.7 | -0.1988 | 0.0218 | 0.2206 | 1,157.4628 | 0.125342 | -363.586918 | -363.579216 | -363.578272 | -363.619433 | 29.41 | C#CC1=C2CCN2C=C1 | C#Cc1ccn2c1CC2 | false | CCC1CCC2CCC12 | c1cc2n(c1)CC2 | 117.151 | 36.071 | 1.0255 | 1 | 0 |
106,513 | 2.96382 | 1.38249 | 1.19162 | 1.2239 | 84.86 | -0.2335 | 0.0798 | 0.3133 | 1,172.3819 | 0.207524 | -388.290755 | -388.2823 | -388.281356 | -388.323418 | 34.058 | CCC12CC(C1)CCO2 | CCC12CC(CCO1)C2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
66,355 | 2.37808 | 1.47074 | 1.35821 | 2.7869 | 71.37 | -0.2783 | 0.0176 | 0.2959 | 1,056.5321 | 0.148248 | -439.103889 | -439.095561 | -439.094617 | -439.1365 | 31.699 | CC1(CCOCO1)C#N | CC1(C#N)CCOCO1 | false | CCC1(C)CCCCC1 | C1COCOC1 | 127.143 | 30.539 | 0.66308 | 3 | 0 |
10,158 | 2.70924 | 1.26559 | 0.90421 | 1.1384 | 67.96 | -0.2551 | -0.0346 | 0.2205 | 1,225.6763 | 0.126731 | -383.704057 | -383.694575 | -383.69363 | -383.739323 | 32.294 | OCCC(C=O)C#C | C#CC(C=O)CCO | false | CCCC(CC)CC | 112.128 | 30.0898 | -0.1829 | 2 | 1 |
|
74,581 | 3.89517 | 1.30118 | 1.17405 | 0.3603 | 88.39 | -0.2056 | 0.0265 | 0.2321 | 1,153.8847 | 0.183237 | -349.942225 | -349.934108 | -349.933164 | -349.974258 | 32.822 | CC1=CC2C3C1CC23C | CC1=CC2C3C1CC23C | true | CC1CC2C3C1CC23C | C1=CC2C3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
59,623 | 2.98533 | 1.12332 | 0.93751 | 4.3609 | 76.27 | -0.2534 | 0.0328 | 0.2862 | 1,302.1195 | 0.17118 | -440.308394 | -440.299266 | -440.298322 | -440.342678 | 34.201 | CC(O)C1COC(=N)C1 | CC(O)C1COC(=N)C1 | true | CC1CCC(C(C)C)C1 | N=C1CCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
44,506 | 4.12695 | 1.35645 | 1.16622 | 0.8299 | 71.13 | -0.2435 | -0.0244 | 0.2191 | 1,033.7608 | 0.136962 | -421.78782 | -421.780966 | -421.780021 | -421.820076 | 27.304 | O=C1CC2C3OC2C3C1 | O=C1CC2C3OC2C3C1 | true | CC1CC2C3CC2C3C1 | O=C1CC2C3OC2C3C1 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
11,264 | 5.7806 | 1.26201 | 1.06435 | 4.3342 | 74.47 | -0.2223 | -0.0447 | 0.1776 | 1,076.5843 | 0.131277 | -342.798452 | -342.790836 | -342.789891 | -342.830425 | 27.657 | CN1CC=C(C1)C#N | CN1CC=C(C#N)C1 | false | CCC1CCC(C)C1 | C1=CCNC1 | 108.144 | 31.193 | 0.38178 | 2 | 0 |
14,316 | 5.47341 | 1.6481 | 1.33686 | 4.8871 | 70 | -0.2245 | -0.0188 | 0.2058 | 878.8061 | 0.121288 | -362.664288 | -362.657995 | -362.657051 | -362.694675 | 24.726 | O=C1CC2CNC2=C1 | O=C1C=C2NCC2C1 | false | CC1CC2CCC2C1 | O=C1C=C2NCC2C1 | 109.128 | 29.1997 | 0.0625 | 2 | 1 |
18,635 | 3.27505 | 2.0438 | 1.76526 | 4.1208 | 60.64 | -0.2276 | -0.0172 | 0.2104 | 786.9749 | 0.120028 | -399.790043 | -399.783206 | -399.782262 | -399.821243 | 26.207 | OC1C2NCC(=O)C12 | O=C1CNC2C(O)C12 | false | CC1CCC2C(C)C12 | O=C1CNC2CC12 | 113.116 | 26.2945 | -1.482 | 3 | 2 |
28,680 | 3.5147 | 1.05313 | 0.83939 | 3.1074 | 81.07 | -0.211 | 0.0306 | 0.2416 | 1,352.5573 | 0.135857 | -380.886667 | -380.877741 | -380.876797 | -380.921183 | 32.389 | CC1=NC=C(CC#C)N1 | C#CCc1cnc(C)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 120.155 | 35.8617 | 0.89382 | 1 | 1 |
28,132 | 5.04962 | 1.28968 | 1.03446 | 3.8497 | 75.99 | -0.1764 | -0.002 | 0.1744 | 1,085.6902 | 0.115354 | -416.844753 | -416.837775 | -416.836831 | -416.875825 | 27.807 | NC1=NC2=C(C1)C=CO2 | NC1=Nc2occc2C1 | false | CC1CC2CCCC2C1 | C1=Nc2occc2C1 | 122.127 | 33.6944 | 0.8244 | 3 | 1 |
50,210 | 3.9375 | 1.30711 | 1.17764 | 3.7027 | 71.13 | -0.2382 | -0.0208 | 0.2174 | 1,049.6588 | 0.136912 | -421.796619 | -421.789571 | -421.788627 | -421.828573 | 27.496 | O=CC1CC2C3OC1C23 | O=CC1CC2C3OC1C23 | true | CCC1CC2C3CC1C23 | C1CC2C3OC1C23 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
122,107 | 2.40469 | 0.9575 | 0.75917 | 2.729 | 69.42 | -0.2812 | 0.0061 | 0.2873 | 1,493.513 | 0.14558 | -476.208169 | -476.197959 | -476.197015 | -476.244628 | 35.233 | OCCOC(CO)C#N | N#CC(CO)OCCO | false | CCCCC(CC)CC | 131.131 | 29.5246 | -1.12022 | 4 | 2 |
|
107,592 | 2.68565 | 1.5671 | 1.13417 | 1.2603 | 72.13 | -0.2148 | -0.024 | 0.1908 | 1,094.1995 | 0.147438 | -439.07241 | -439.06392 | -439.062976 | -439.105548 | 31.769 | CNC12CC1OCC2=O | CNC12CC1OCC2=O | true | CCC12CC1CCC2C | O=C1COC2CC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
60,166 | 4.05652 | 0.72965 | 0.66647 | 1.8569 | 82.76 | -0.2501 | 0.0702 | 0.3203 | 1,746.1173 | 0.203992 | -425.416568 | -425.406209 | -425.405265 | -425.452283 | 38.733 | CC(O)CC1CC(O)C1 | CC(O)CC1CC(O)C1 | true | CC(C)CC1CC(C)C1 | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
25,591 | 4.2451 | 0.90874 | 0.86357 | 4.0826 | 65.04 | -0.2607 | -0.0244 | 0.2364 | 1,311.9841 | 0.101167 | -473.866583 | -473.858691 | -473.857747 | -473.901303 | 26.836 | O=COCC1=NC=CO1 | O=COCc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 127.099 | 27.356 | 0.3476 | 4 | 0 |
92,403 | 2.09869 | 1.63016 | 1.23164 | 1.863 | 81.97 | -0.2408 | 0.038 | 0.2788 | 1,105.5353 | 0.158372 | -385.829361 | -385.820711 | -385.819766 | -385.862478 | 33.772 | OC1CC2CCC12C#C | C#CC12CCC1CC2O | false | CCC12CCC1CC2C | C1CC2CCC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
9,408 | 4.80324 | 0.78728 | 0.71248 | 3.1537 | 73.53 | -0.2476 | -0.0203 | 0.2272 | 1,591.729 | 0.173709 | -386.14108 | -386.130818 | -386.129874 | -386.177792 | 34.344 | COCCC(C)C=O | COCCC(C)C=O | true | CCCCC(C)CC | 116.16 | 31.721 | 0.8579 | 2 | 0 |
|
47,284 | 3.11614 | 1.28085 | 0.94614 | 0.9205 | 74.17 | -0.2293 | -0.0992 | 0.1302 | 1,174.2103 | 0.125282 | -437.911641 | -437.903606 | -437.902662 | -437.945697 | 29.5 | O=C1CNCC(=O)C=C1 | O=C1C=CC(=O)CNC1 | false | CC1CCCC(C)CC1 | O=C1C=CC(=O)CNC1 | 125.127 | 32.0237 | -0.716 | 3 | 1 |
20,420 | 6.31799 | 1.5221 | 1.35556 | 2.7074 | 63.96 | -0.2415 | -0.002 | 0.2395 | 885.2614 | 0.109538 | -374.864062 | -374.857544 | -374.856599 | -374.897001 | 23.825 | C1CN1C1=CNN=N1 | c1[nH]nnc1N1CC1 | false | C1CCC(C2CC2)C1 | c1[nH]nnc1N1CC1 | 110.12 | 28.5957 | -0.3753 | 3 | 1 |
116,491 | 3.05825 | 1.15156 | 0.88097 | 2.6672 | 80.94 | -0.2496 | 0.0076 | 0.2572 | 1,339.9795 | 0.183739 | -424.224712 | -424.215903 | -424.214959 | -424.258819 | 33.715 | OCC1OCCCC=C1 | OCC1C=CCCCO1 | false | CCC1CCCCCC1 | C1=CCOCCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
62,021 | 3.93372 | 0.71754 | 0.66273 | 3.4213 | 69.97 | -0.2552 | -0.0302 | 0.225 | 1,666.3421 | 0.144883 | -476.277066 | -476.266613 | -476.265669 | -476.315347 | 35.546 | CC(COC(N)=O)C=O | CC(C=O)COC(N)=O | false | CCC(C)CCC(C)C | 131.131 | 30.7634 | -0.0833 | 3 | 1 |
|
97,368 | 2.50007 | 1.50022 | 1.09223 | 1.7409 | 64.93 | -0.2525 | 0.0061 | 0.2586 | 1,106.5378 | 0.137492 | -492.305997 | -492.297435 | -492.296491 | -492.339773 | 32.029 | NC=[NH+]CC(O)C([O-])=O | NC=[NH+]CC(O)C(=O)[O-] | false | CCCCC(C)C(C)C | 132.119 | 27.0949 | -4.8352 | 3 | 3 |
|
66,872 | 3.14762 | 1.94826 | 1.69569 | 2.2125 | 80.79 | -0.2022 | -0.0306 | 0.1717 | 877.0228 | 0.148915 | -364.703478 | -364.696817 | -364.695873 | -364.734003 | 28.022 | CC12C3C=C4CC1C4N23 | CC12C3CC4=CC1N2C43 | false | CC12C3CC4CC1C2C43 | C1=C2CC3C2N2C1C32 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
133,225 | 3.1084 | 1.4356 | 0.98822 | 7.3225 | 66.95 | -0.2414 | -0.0638 | 0.1777 | 1,091.2131 | 0.088172 | -494.009201 | -494.00154 | -494.000595 | -494.041871 | 27.467 | CN1C=C(F)C(=O)N=N1 | Cn1cc(F)c(=O)nn1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]nn1 | 129.094 | 27.231 | -0.6856 | 4 | 0 |
67,723 | 3.69133 | 1.80159 | 1.57944 | 1.0115 | 77.22 | -0.1993 | -0.0207 | 0.1786 | 870.3473 | 0.136786 | -384.58027 | -384.573882 | -384.572938 | -384.610393 | 27.83 | OC12C=C3CC4C1C2C34 | OC12C=C3CC4C3C1C42 | false | CC12CC3CC4C3C1C42 | C1=C2CC3C2C2C1C32 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
67,483 | 2.40197 | 1.64941 | 1.2311 | 4.5585 | 80.38 | -0.2296 | 0.0233 | 0.2529 | 1,067.0238 | 0.147559 | -364.756349 | -364.748354 | -364.74741 | -364.788533 | 31.402 | CC12C3CC3C1C2C#N | CC12C(C#N)C1C1CC12 | false | CCC1C2C3CC3C12C | C1C2C1C1CC21 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
101,288 | 2.40015 | 1.18957 | 1.02411 | 3.8589 | 72.89 | -0.2682 | -0.0028 | 0.2654 | 1,252.641 | 0.144985 | -439.057011 | -439.047197 | -439.046253 | -439.093162 | 34.136 | COC(C)C1OC1C#N | COC(C)C1OC1C#N | true | CCC(C)C1CC1CC | C1CO1 | 127.143 | 30.745 | 0.31228 | 3 | 0 |
32,192 | 2.70733 | 1.32909 | 0.89645 | 4.3673 | 69.88 | -0.2395 | -0.0536 | 0.1859 | 1,205.9778 | 0.113085 | -453.984853 | -453.976521 | -453.975577 | -454.018544 | 29.121 | OCC1=CN=CN1C=O | O=Cn1cncc1CO | false | CCC1CCCC1CC | c1c[nH]cn1 | 126.115 | 30.2983 | -0.5863 | 4 | 1 |
63,519 | 3.33413 | 1.12175 | 1.02603 | 2.7959 | 82.03 | -0.245 | 0.0289 | 0.2738 | 1,261.2473 | 0.169267 | -403.143601 | -403.134475 | -403.133531 | -403.177097 | 34.978 | CC1(C)CC11CC(=N)O1 | CC1(C)CC12CC(=N)O2 | false | CC1CC2(C1)CC2(C)C | N=C1CC2(CC2)O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
80,320 | 3.59247 | 1.14282 | 1.10985 | 4.0592 | 77.49 | -0.2476 | -0.0529 | 0.1947 | 1,125.9265 | 0.12534 | -400.758337 | -400.750602 | -400.749658 | -400.7906 | 29.581 | OC1C2CC(=CC12)C#N | N#CC1=CC2C(O)C2C1 | false | CCC1CC2C(C)C2C1 | C1=CC2CC2C1 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
93,960 | 3.2098 | 1.22567 | 1.04823 | 1.5381 | 71.21 | -0.2538 | 0.0846 | 0.3384 | 1,198.829 | 0.158988 | -460.143515 | -460.134965 | -460.13402 | -460.177401 | 31.357 | CC1OCC(O1)C1CO1 | CC1OCC(C2CO2)O1 | false | CC1CCC(C2CC2)C1 | C1OCC(C2CO2)O1 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
27,888 | 1.94265 | 1.73621 | 0.92732 | 1.401 | 83.66 | -0.2246 | -0.0121 | 0.2125 | 1,256.2171 | 0.147925 | -402.041132 | -402.032263 | -402.031318 | -402.076045 | 32.482 | CC1=CC(O)=NC(C)=C1 | Cc1cc(C)nc(O)c1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 123.155 | 35.3758 | 1.40404 | 2 | 1 |
98,820 | 3.12633 | 1.24635 | 0.90645 | 1.4694 | 68.76 | -0.2646 | -0.0168 | 0.2478 | 1,245.305 | 0.12362 | -475.082814 | -475.073881 | -475.072937 | -475.117462 | 30.503 | COC(=O)N1CCC1=O | COC(=O)N1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 129.115 | 28.735 | -0.0149 | 3 | 0 |
Subsets and Splits