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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
88,606 | 2.73998 | 1.2493 | 1.13076 | 1.5757 | 74.78 | -0.2234 | 0.0546 | 0.278 | 1,176.9791 | 0.169801 | -440.21539 | -440.205963 | -440.205019 | -440.249884 | 35.318 | CN1CC1C1C(O)C1O | CN1CC1C1C(O)C1O | true | CC1CC1C1C(C)C1C | C1CC1C1CN1 | 129.159 | 31.9216 | -1.348 | 3 | 2 |
132,590 | 3.14282 | 1.38832 | 0.96933 | 3.1241 | 73.15 | -0.2221 | -0.0343 | 0.1878 | 1,131.7081 | 0.113152 | -458.161024 | -458.15324 | -458.152296 | -458.19312 | 29.838 | CC1=NC=C(F)N=C1N | Cc1ncc(F)nc1N | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 127.122 | 31.1394 | 0.50632 | 3 | 1 |
78,983 | 2.69123 | 1.93954 | 1.49177 | 1.2623 | 77.83 | -0.2329 | 0.0754 | 0.3083 | 944.0594 | 0.159787 | -385.816459 | -385.809124 | -385.80818 | -385.84761 | 30.485 | CC12C3C4C3C1C(O)C24 | CC12C3C(O)C1C1C3C12 | false | CC1C2C3C4C1C2(C)C34 | C1C2C3C1C1C2C31 | 122.167 | 31.5638 | 0.489 | 1 | 1 |
127,183 | 4.38045 | 1.09505 | 0.88094 | 2.717 | 69.85 | -0.2352 | -0.0222 | 0.213 | 1,224.4119 | 0.114668 | -450.149926 | -450.141857 | -450.140912 | -450.183666 | 28.415 | CN(C=O)C1=NNN=C1 | CN(C=O)c1cn[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 126.119 | 30.8497 | -0.6027 | 3 | 1 |
27,768 | 1.9969 | 1.8467 | 0.96514 | 3.0405 | 77.9 | -0.2083 | -0.0172 | 0.1911 | 1,169.6995 | 0.126264 | -434.135121 | -434.127188 | -434.126244 | -434.167483 | 30.498 | CC1=CC(=N)NC(O)=N1 | Cc1cc(=N)[nH]c(O)n1 | false | CC1CC(C)CC(C)C1 | N=c1ccnc[nH]1 | 125.131 | 30.8442 | -0.09681 | 3 | 3 |
75,646 | 3.04368 | 1.57098 | 1.27339 | 3.4087 | 78.5 | -0.2424 | 0.0061 | 0.2485 | 1,030.6373 | 0.147979 | -401.848353 | -401.840752 | -401.839808 | -401.880332 | 29.661 | CN1C(=O)C2C3CC12C3 | CN1C(=O)C2C3CC21C3 | false | CC1C(C)C23CC(C2)C13 | O=C1NC23CC(C2)C13 | 123.155 | 31.715 | 0.237 | 1 | 0 |
90,404 | 2.12689 | 1.4655 | 1.25899 | 0.217 | 93.39 | -0.237 | 0.0833 | 0.3203 | 1,227.4028 | 0.227558 | -352.340261 | -352.329986 | -352.329041 | -352.374304 | 40.012 | CC1CC2C(C)(C)C12C | CC1CC2C(C)(C)C12C | true | CC1CC2C(C)(C)C12C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
133,173 | 3.22903 | 1.37752 | 0.97142 | 4.539 | 65.26 | -0.2613 | -0.0709 | 0.1903 | 1,109.525 | 0.087423 | -497.846529 | -497.838891 | -497.837947 | -497.879013 | 27.753 | CC1=CC(=O)C(F)=NO1 | Cc1cc(=O)c(F)no1 | false | CC1CCC(C)C(C)C1 | O=c1cconc1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
90,188 | 4.03807 | 1.56772 | 1.41272 | 1.2947 | 78.85 | -0.2281 | 0.0916 | 0.3197 | 975.5237 | 0.1604 | -385.796366 | -385.789581 | -385.788637 | -385.827131 | 28.638 | CC1OC23CC4C2C1C34 | CC1OC23CC4C2C1C43 | false | CC1CC23CC4C2C1C43 | C1OC23CC4C2C1C43 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
7,831 | 3.16593 | 1.67702 | 1.17274 | 1.4901 | 63.86 | -0.2435 | 0.063 | 0.3065 | 1,005.6582 | 0.154618 | -422.073967 | -422.0661 | -422.065156 | -422.105782 | 30.264 | OC1COCC(O)C1 | OC1COCC(O)C1 | true | CC1CCCC(C)C1 | C1CCOCC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
14,654 | 15.08505 | 0.62305 | 0.6051 | 2.5399 | 71.13 | -0.2645 | 0.0097 | 0.2742 | 1,758.5098 | 0.128611 | -379.928578 | -379.919294 | -379.91835 | -379.964438 | 30.341 | CN=COCCC#N | CN=COCCC#N | true | CCCCCCCC | 112.132 | 30.598 | 0.57478 | 3 | 0 | |
41,346 | 3.046 | 1.81604 | 1.52382 | 1.0687 | 73.53 | -0.2438 | 0.0758 | 0.3195 | 921.0787 | 0.162807 | -422.997128 | -422.990646 | -422.989702 | -423.027611 | 27.528 | C1OC2CC3CC12CO3 | C1C2CC3(CO2)COC13 | false | C1CC23CCC2CC1C3 | C1C2CC3(CO2)COC13 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
59,437 | 2.40169 | 1.305 | 1.11213 | 3.2492 | 79.72 | -0.2418 | 0.0444 | 0.2862 | 1,223.239 | 0.18214 | -420.426615 | -420.416763 | -420.415819 | -420.461027 | 37.076 | CC(C)C1CN1C(N)=O | CC(C)C1CN1C(N)=O | true | CC(C)C1CC1C(C)C | C1CN1 | 128.175 | 34.9154 | 0.4053 | 1 | 1 |
27,342 | 3.27227 | 1.37707 | 0.9692 | 6.0742 | 64.42 | -0.2329 | -0.0268 | 0.2061 | 1,097.8135 | 0.0891 | -493.740775 | -493.733226 | -493.732282 | -493.77268 | 28.72 | OC1=CC(=O)C(O)=CO1 | O=c1cc(O)occ1O | false | CC1CCC(C)C(C)C1 | O=c1ccocc1 | 128.083 | 28.3076 | 0.051 | 4 | 2 |
49,744 | 3.74594 | 1.41688 | 1.31421 | 3.9131 | 71.7 | -0.2367 | -0.0704 | 0.1663 | 968.7324 | 0.1115 | -416.666407 | -416.659428 | -416.658483 | -416.698252 | 26.98 | O=CC1N=C2NC3C1C23 | O=CC1N=C2NC3C2C13 | false | CCC1CC2CC3C1C23 | C1N=C2NC3C1C23 | 122.127 | 31.1907 | -0.8162 | 3 | 1 |
109,375 | 2.29693 | 1.34874 | 0.89598 | 2.5323 | 81.27 | -0.2305 | 0.029 | 0.2595 | 1,319.769 | 0.182599 | -424.226539 | -424.217224 | -424.21628 | -424.260564 | 34.946 | CC1COCC=C1CO | CC1COCC=C1CO | true | CCC1CCCCC1C | C1=CCOCC1 | 128.171 | 35.1518 | 0.5714 | 2 | 1 |
131,692 | 2.65443 | 1.4851 | 0.95795 | 2.6591 | 67.11 | -0.2519 | -0.0665 | 0.1853 | 1,128.5836 | 0.100528 | -473.80689 | -473.798974 | -473.798029 | -473.839864 | 28.46 | OCC1=CON=CC1=O | O=c1cnocc1CO | false | CCC1CCCCC1C | O=c1cconc1 | 127.099 | 28.6958 | -0.4729 | 4 | 1 |
55,594 | 4.91942 | 0.77786 | 0.67448 | 2.8181 | 67.81 | -0.2675 | -0.0323 | 0.2352 | 1,585.6569 | 0.110445 | -491.152085 | -491.142509 | -491.141565 | -491.188028 | 31.925 | CC(=O)NC(=O)OC=N | CC(=O)NC(=O)OC=N | true | CCCC(C)CC(C)C | 130.103 | 29.0814 | -0.13383 | 4 | 2 | |
133,375 | 3.30548 | 1.36345 | 0.96565 | 1.7969 | 71.25 | -0.1967 | -0.0157 | 0.181 | 1,102.6728 | 0.102332 | -474.16798 | -474.160316 | -474.159372 | -474.199886 | 29.721 | NC1=NNC(F)=CC1=N | N=c1cc(F)[nH]nc1N | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nc1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
49,175 | 3.85349 | 1.19896 | 1.00864 | 4.0364 | 78.51 | -0.2377 | -0.0564 | 0.1813 | 1,161.3169 | 0.136748 | -421.827301 | -421.819782 | -421.818838 | -421.859398 | 29.084 | O=CC1=CC2CC2OC1 | O=CC1=CC2CC2OC1 | true | CCC1CCC2CC2C1 | C1=CC2CC2OC1 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
91,798 | 2.22501 | 1.68204 | 1.23737 | 1.4003 | 84.86 | -0.2518 | 0.0699 | 0.3217 | 1,138.7744 | 0.206012 | -388.300802 | -388.291538 | -388.290594 | -388.333856 | 36.819 | CC1C(O)CC2CC12C | CC1C(O)CC2CC21C | false | CC1CC2CC2(C)C1C | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
2,766 | 4.68936 | 2.03885 | 1.53341 | 4.2351 | 62.93 | -0.2389 | 0.0262 | 0.2652 | 810.2092 | 0.136931 | -325.793131 | -325.78578 | -325.784836 | -325.825029 | 25.765 | CC1CCN1C=O | CC1CCN1C=O | true | CCC1CCC1C | C1CNC1 | 99.133 | 26.849 | 0.237 | 1 | 0 |
114,634 | 1.85694 | 1.77515 | 1.06991 | 2.1496 | 76.03 | -0.232 | 0.0564 | 0.2884 | 1,181.2945 | 0.1703 | -440.218859 | -440.209649 | -440.208705 | -440.252828 | 34.274 | COC1CC2NC12CO | COC1CC2NC21CO | false | CCC1CC2CC12CC | C1CC2NC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
38,344 | 3.77814 | 1.40631 | 1.18966 | 3.3446 | 75.33 | -0.2312 | 0.0797 | 0.311 | 1,072.5248 | 0.160336 | -422.956419 | -422.94911 | -422.948166 | -422.988696 | 29.124 | C1C2OC1C21CCCO1 | C1COC2(C1)C1CC2O1 | false | C1CCC2(C1)C1CC2C1 | C1COC2(C1)C1CC2O1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
39,347 | 2.80693 | 1.7415 | 1.30414 | 1.202 | 77.44 | -0.2347 | 0.0684 | 0.3031 | 1,016.6292 | 0.174711 | -403.137308 | -403.130004 | -403.129059 | -403.169003 | 29.326 | C1CC2COCC22NC12 | C1CC2NC23COCC13 | false | C1CC2CCC3CC23C1 | C1CC2NC23COCC13 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
133,689 | 3.06253 | 0.89941 | 0.82007 | 1.3982 | 58.39 | -0.2635 | -0.0338 | 0.2297 | 1,358.8102 | 0.118014 | -569.414135 | -569.404616 | -569.403672 | -569.449898 | 32.896 | CC(CC=O)C(F)(F)F | CC(CC=O)C(F)(F)F | true | CCCC(C)C(C)(C)C | 140.104 | 25.9 | 1.7738 | 1 | 0 | |
51,780 | 2.68215 | 1.17908 | 0.91197 | 2.8809 | 70.77 | -0.2447 | -0.0418 | 0.2029 | 1,259.5762 | 0.135929 | -455.145761 | -455.136943 | -455.135999 | -455.180585 | 31.021 | O=CNC1CNC1C=O | O=CNC1CNC1C=O | true | CCCC1CCC1CC | C1CNC1 | 128.131 | 30.8424 | -1.7283 | 3 | 2 |
37,194 | 2.68636 | 2.01435 | 1.70867 | 1.7219 | 76.89 | -0.2233 | 0.059 | 0.2823 | 895.9766 | 0.16077 | -385.791082 | -385.784316 | -385.783372 | -385.821651 | 28.858 | C1C2C1C13CCC21CO3 | C1C2C1C13CCC21CO3 | true | C1C2C1C13CCC21CC3 | C1C2C1C13CCC21CO3 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
122,557 | 3.01252 | 1.09728 | 0.93209 | 1.9959 | 82.46 | -0.2349 | 0.082 | 0.3169 | 1,351.0192 | 0.193965 | -404.287663 | -404.278392 | -404.277448 | -404.322725 | 34.542 | CCOCC1CC2CN12 | CCOCC1CC2CN12 | true | CCCCC1CC2CC12 | C1CN2CC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
3,950 | 7.91049 | 1.94575 | 1.59197 | 3.1745 | 48.47 | -0.2746 | -0.0415 | 0.2331 | 703.8412 | 0.07826 | -376.540686 | -376.53454 | -376.533596 | -376.571056 | 21.361 | OCC1=CN=NO1 | OCc1cnno1 | false | CCC1CCCC1 | c1conn1 | 100.077 | 20.2208 | -0.4381 | 4 | 1 |
10,265 | 2.58102 | 1.70826 | 1.29362 | 2.6396 | 70.59 | -0.233 | -0.0305 | 0.2026 | 1,008.675 | 0.138226 | -363.812567 | -363.803181 | -363.802237 | -363.846633 | 32.983 | CN(C)C(C=O)C#C | C#CC(C=O)N(C)C | false | CCC(CC)C(C)C | 111.144 | 32.372 | -0.2513 | 2 | 0 | |
121,418 | 4.16898 | 0.80844 | 0.71201 | 1.539 | 75.52 | -0.2351 | 0.0788 | 0.3139 | 1,588.1146 | 0.183168 | -461.35338 | -461.344196 | -461.343251 | -461.387856 | 34.009 | OCCC1COCCO1 | OCCC1COCCO1 | true | CCCC1CCCCC1 | C1COCCO1 | 132.159 | 32.2618 | -0.2158 | 3 | 1 |
129,942 | 3.35203 | 1.69745 | 1.12836 | 3.4362 | 66.93 | -0.2134 | -0.0254 | 0.1879 | 976.6371 | 0.09168 | -452.721479 | -452.714811 | -452.713866 | -452.752452 | 25.861 | NC1=COC2=C1ON=C2 | Nc1coc2cnoc12 | false | CC1CCC2CCCC12 | c1cc2oncc2o1 | 124.099 | 30.6874 | 1.003 | 4 | 1 |
12,944 | 2.7503 | 2.16585 | 1.68857 | 1.8874 | 62.9 | -0.2465 | 0.0103 | 0.2568 | 829.9892 | 0.11765 | -399.763365 | -399.75579 | -399.754846 | -399.794958 | 28.404 | CC1C2OC(=N)C12O | CC1C2OC(=N)C12O | true | CC1CC2C(C)C12C | N=C1OC2CC12 | 113.116 | 26.7135 | -0.25673 | 3 | 2 |
83,519 | 2.78435 | 1.76598 | 1.58016 | 1.1685 | 72.48 | -0.2459 | 0.0881 | 0.3339 | 938.7015 | 0.161684 | -423.008306 | -423.001333 | -423.000389 | -423.039268 | 28.852 | CC1C2COC1C1OC21 | CC1C2COC1C1OC21 | true | CC1C2CCC1C1CC21 | C1OC2CC1C1OC21 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
7,932 | 3.54338 | 1.92596 | 1.3301 | 0.6639 | 65.78 | -0.2471 | 0.0057 | 0.2527 | 898.8864 | 0.12039 | -396.024741 | -396.017384 | -396.01644 | -396.056505 | 27.414 | CC1OC(=N)NC1=N | CC1OC(=N)NC1=N | true | CC1CC(C)C(C)C1 | N=C1COC(=N)N1 | 113.12 | 29.1361 | -0.09326 | 3 | 3 |
54,198 | 2.85587 | 1.41854 | 1.25959 | 4.9762 | 70.97 | -0.2439 | 0.0208 | 0.2647 | 1,061.3475 | 0.148088 | -439.084837 | -439.076757 | -439.075813 | -439.11739 | 31.302 | CC1([NH2+]C2CC12)C([O-])=O | CC1(C(=O)[O-])[NH2+]C2CC21 | false | CC(C)C1(C)CC2CC21 | C1[NH2+]C2CC12 | 127.143 | 27.2324 | -2.5395 | 2 | 1 |
105,912 | 2.30973 | 1.85782 | 1.25773 | 1.7662 | 71.54 | -0.226 | 0.0567 | 0.2827 | 1,028.2697 | 0.147045 | -438.967023 | -438.958804 | -438.95786 | -438.999842 | 31.233 | COC12C(O)C3C1NC23 | COC12C(O)C3C1NC32 | false | CCC12C(C)C3C1CC32 | C1C2C3NC2C13 | 127.143 | 29.9485 | -1.2837 | 3 | 2 |
2,768 | 4.18575 | 2.18268 | 1.61203 | 1.3071 | 57.6 | -0.2491 | -0.0339 | 0.2153 | 768.2383 | 0.12377 | -345.642285 | -345.634995 | -345.634051 | -345.674429 | 25.238 | CC1OCC1C=O | CC1OCC1C=O | true | CCC1CCC1C | C1COC1 | 100.117 | 24.968 | 0.2202 | 2 | 0 |
47,978 | 5.25211 | 0.71661 | 0.67214 | 4.3757 | 86.54 | -0.2607 | -0.0622 | 0.1985 | 1,630.9996 | 0.123676 | -400.683139 | -400.674704 | -400.673759 | -400.717422 | 30.04 | O=CC#CC12CCC1N2 | O=CC#CC12CCC1N2 | true | CCCCC12CCC1C2 | C1CC2NC12 | 121.139 | 32.7287 | -0.3069 | 2 | 1 |
93,427 | 3.02329 | 1.18573 | 0.88645 | 3.7662 | 79.26 | -0.2403 | -0.0512 | 0.1891 | 1,280.2902 | 0.160153 | -423.054806 | -423.04629 | -423.045346 | -423.088351 | 32.417 | OC1CCC(=O)C=CC1 | O=C1C=CCC(O)CC1 | false | CC1CCCC(C)CC1 | O=C1C=CCCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
47,291 | 3.10156 | 1.32739 | 0.99326 | 2.7773 | 70.93 | -0.2487 | 0.0025 | 0.2512 | 1,154.1257 | 0.13802 | -455.180544 | -455.172396 | -455.171452 | -455.21391 | 30.264 | N=C1CCNC(=O)CO1 | N=C1CCNC(=O)CO1 | true | CC1CCCC(C)CC1 | N=C1CCNC(=O)CO1 | 128.131 | 31.3054 | -0.49983 | 3 | 2 |
105,728 | 2.41942 | 1.37554 | 1.15785 | 3.4647 | 77.31 | -0.2617 | -0.0049 | 0.2568 | 1,139.8314 | 0.148298 | -401.971534 | -401.962831 | -401.961887 | -402.00514 | 32.31 | OCC1(CCC=C1)C#N | N#CC1(CO)C=CCC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 123.155 | 33.5058 | 0.83868 | 2 | 1 |
107,375 | 3.26837 | 1.24106 | 1.0202 | 4.4821 | 68.34 | -0.2354 | 0.0497 | 0.2851 | 1,156.8632 | 0.137273 | -455.169738 | -455.161541 | -455.160597 | -455.202566 | 31.451 | OCC12CC1NC(=O)N2 | O=C1NC2CC2(CO)N1 | false | CCC12CC(C)CC1C2 | O=C1NC2CC2N1 | 128.131 | 29.8892 | -1.1974 | 2 | 3 |
71,330 | 3.19143 | 1.52312 | 1.23244 | 1.98 | 76.89 | -0.2423 | -0.0318 | 0.2105 | 1,036.5681 | 0.146144 | -401.859807 | -401.851775 | -401.850831 | -401.892578 | 30.426 | CC12CC3C1C(C=O)N23 | CC12CC3C1C(C=O)N32 | false | CCC1C2C3CC2(C)C13 | C1C2C3CN2C13 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
89,881 | 3.81257 | 0.90708 | 0.83536 | 3.6933 | 79.29 | -0.2254 | -0.0283 | 0.1971 | 1,426.3605 | 0.157911 | -419.157223 | -419.148286 | -419.147342 | -419.191293 | 32.829 | CN1CC2(C1)NC2C=O | CN1CC2(C1)NC2C=O | true | CCC1CC12CC(C)C2 | C1NCC12CN2 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
21,009 | 3.66254 | 1.76118 | 1.20759 | 0.4839 | 68.93 | -0.2024 | 0.0289 | 0.2312 | 983.0556 | 0.130173 | -379.943101 | -379.934561 | -379.933617 | -379.97645 | 29.83 | CN1C=C(O)C(C)=N1 | Cc1nn(C)cc1O | false | CC1CC(C)C(C)C1 | c1cn[nH]c1 | 112.132 | 29.6098 | 0.43412 | 3 | 1 |
99,289 | 5.23408 | 0.63676 | 0.59307 | 3.4241 | 85.15 | -0.2395 | 0.0377 | 0.2772 | 1,946.4511 | 0.193431 | -404.37705 | -404.366595 | -404.365651 | -404.414847 | 37.06 | CCC(=O)NCC1CC1 | CCC(=O)NCC1CC1 | true | CCC(C)CCC1CC1 | C1CC1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
20,398 | 3.63141 | 1.92692 | 1.28281 | 4.8425 | 62.52 | -0.2401 | -0.0715 | 0.1686 | 861.4272 | 0.084602 | -414.673324 | -414.666497 | -414.665552 | -414.705013 | 23.594 | C1CC2=C(O1)ON=N2 | C1Cc2nnoc2O1 | false | C1CC2CCCC2C1 | C1Cc2nnoc2O1 | 112.088 | 23.497 | 0.0045 | 4 | 0 |
38,666 | 2.83566 | 1.7321 | 1.27969 | 0.3823 | 87.89 | -0.2315 | 0.0297 | 0.2612 | 1,050.2235 | 0.185687 | -349.947549 | -349.940256 | -349.939312 | -349.978898 | 30.518 | C1C2CC3C=CCCC123 | C1=CC2CC3CC23CC1 | false | C1CCC23CC2CC3C1 | C1=CC2CC3CC23CC1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
118,800 | 2.26976 | 1.0409 | 0.81161 | 4.6559 | 80.59 | -0.2801 | 0.0274 | 0.3075 | 1,475.3707 | 0.16904 | -403.157152 | -403.147091 | -403.146147 | -403.192491 | 36.626 | CCCC1(O)CC1C#N | CCCC1(O)CC1C#N | true | CCCC1(C)CC1CC | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
782 | 9.78282 | 3.77389 | 2.72332 | 2.8417 | 40.29 | -0.2326 | -0.0042 | 0.2284 | 432.8267 | 0.063735 | -317.402836 | -317.398234 | -317.39729 | -317.43057 | 16.777 | OC1=CNN=N1 | Oc1c[nH]nn1 | false | CC1CCCC1 | c1c[nH]nn1 | 85.066 | 18.0475 | -0.4897 | 3 | 2 |
50,051 | 3.19049 | 0.78106 | 0.65548 | 5.5747 | 79.56 | -0.2703 | -0.0634 | 0.2069 | 1,580.8393 | 0.088152 | -415.566719 | -415.55827 | -415.557326 | -415.601055 | 29.205 | O=CC1NC1C#CC#N | N#CC#CC1NC1C=O | false | CCCCC1CC1CC | C1CN1 | 120.111 | 30.1647 | -0.94732 | 3 | 1 |
103,944 | 3.48028 | 0.97605 | 0.9199 | 1.8891 | 85.93 | -0.256 | 0.0761 | 0.3321 | 1,409.0478 | 0.204024 | -388.269629 | -388.25998 | -388.259036 | -388.303932 | 37.208 | CCC1(C)CC2(CO2)C1 | CCC1(C)CC2(CO2)C1 | true | CCC1(C)CC2(CC2)C1 | C1CC2(C1)CO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
133,819 | 2.79714 | 1.73845 | 1.15764 | 2.4988 | 79.82 | -0.2163 | -0.0311 | 0.1852 | 1,036.0292 | 0.137415 | -384.728977 | -384.721804 | -384.72086 | -384.760968 | 28.158 | C1CC23OC4C2C=C1C34 | C1=C2CCC34OC(C13)C24 | false | C1CC23CC4C2CC1C43 | C1=C2CCC34OC(C13)C24 | 120.151 | 31.901 | 1.1038 | 1 | 0 |
79,450 | 3.36144 | 1.51292 | 1.29629 | 2.3785 | 73.49 | -0.2411 | 0.0668 | 0.3079 | 1,026.4666 | 0.161101 | -422.983066 | -422.975939 | -422.974995 | -423.014202 | 29.636 | CC1C2C3OC2C(O)C13 | CC1C2C(O)C3OC2C13 | false | CC1C2CC3C1C(C)C23 | C1C2CC3C1OC23 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
74,166 | 2.5812 | 1.42753 | 0.99988 | 5.1786 | 74.49 | -0.2692 | -0.0441 | 0.2251 | 1,153.1436 | 0.111026 | -420.643473 | -420.635121 | -420.634176 | -420.67662 | 30.631 | CC1=CC(=O)OC1C#C | C#CC1OC(=O)C=C1C | false | CCC1CC(C)CC1C | O=C1C=CCO1 | 122.123 | 32.47 | 0.4913 | 2 | 0 |
15,583 | 3.4484 | 1.72194 | 1.2795 | 1.0737 | 73.35 | -0.2472 | 0.0498 | 0.297 | 973.2442 | 0.153352 | -347.780583 | -347.772366 | -347.771422 | -347.813707 | 30.581 | CC1OCCC1C#C | C#CC1CCOC1C | false | CCC1CCCC1C | C1CCOC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
59,142 | 2.97985 | 1.18429 | 1.15429 | 1.9229 | 85.62 | -0.2033 | 0.0717 | 0.2751 | 1,231.5761 | 0.19365 | -367.121246 | -367.112331 | -367.111386 | -367.155556 | 34.951 | CC(C)C1C2C3NC3C12 | CC(C)C1C2C3NC3C12 | true | CC(C)C1C2C3CC3C12 | C1C2C1C1NC21 | 123.199 | 36.0197 | 0.8586 | 1 | 1 |
3,427 | 4.94827 | 2.93994 | 2.08736 | 4.2291 | 53.74 | -0.2328 | 0.0222 | 0.255 | 610.3919 | 0.104783 | -340.646229 | -340.64062 | -340.639676 | -340.675542 | 21.349 | O=C1NCC2NC12 | O=C1NCC2NC12 | true | CC1CCC2CC12 | O=C1NCC2NC12 | 98.105 | 23.7214 | -1.5434 | 2 | 2 |
83,081 | 2.58595 | 1.7622 | 1.55612 | 3.0135 | 68.32 | -0.2311 | -0.0344 | 0.1967 | 923.7454 | 0.125266 | -437.882985 | -437.875595 | -437.874651 | -437.914692 | 28.24 | CC1C2OC=NC1C2=O | CC1C2N=COC1C2=O | false | CC1C2CCCC1C2C | O=C1C2CC1OC=N2 | 125.127 | 31.324 | 0.0009 | 3 | 0 |
15,369 | 3.75271 | 1.24972 | 1.0384 | 3.4391 | 67.75 | -0.2312 | 0.0316 | 0.2627 | 1,137.1639 | 0.141084 | -400.991416 | -400.982823 | -400.981878 | -401.025474 | 30.256 | COC1CC1NC=O | COC1CC1NC=O | true | CCCC1CC1CC | C1CC1 | 115.132 | 28.4017 | -0.4803 | 2 | 1 |
5,203 | 6.33619 | 1.17175 | 1.08416 | 1.2003 | 68.46 | -0.2151 | -0.0393 | 0.1758 | 1,063.6671 | 0.118967 | -362.698593 | -362.691162 | -362.690217 | -362.732147 | 26.343 | O=CCN1C=CC=C1 | O=CCn1cccc1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 109.128 | 30.496 | 0.687 | 2 | 0 |
33,808 | 2.17283 | 1.5904 | 1.12376 | 0.6878 | 88.89 | -0.2249 | 0.0102 | 0.2351 | 1,129.2913 | 0.13387 | -347.465082 | -347.456484 | -347.45554 | -347.498 | 33.521 | C#CC12CC1(CC2)C#C | C#CC12CCC1(C#C)C2 | false | CCC12CCC1(CC)C2 | C1CC2CC12 | 116.163 | 36.383 | 1.4231 | 0 | 0 |
5,405 | 5.39096 | 1.66577 | 1.28282 | 1.6581 | 67.31 | -0.2413 | -0.0421 | 0.1992 | 902.5318 | 0.109364 | -378.768081 | -378.761409 | -378.760465 | -378.799085 | 24.305 | COC1=NC=CN=C1 | COc1cnccn1 | false | CCC1CCCCC1 | c1cnccn1 | 110.116 | 28.584 | 0.4852 | 3 | 0 |
102,334 | 1.67453 | 1.53557 | 1.16393 | 4.4145 | 81.54 | -0.2446 | 0.0048 | 0.2494 | 1,213.5182 | 0.156255 | -382.030416 | -382.01987 | -382.018926 | -382.065544 | 38.134 | CCC(NC)(C#C)C#N | C#CC(C#N)(CC)NC | false | CCC(CC)(CC)CC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
19,949 | 3.6121 | 1.78756 | 1.39769 | 1.553 | 68.91 | -0.2161 | -0.0255 | 0.1906 | 917.3361 | 0.141848 | -363.832485 | -363.824944 | -363.824 | -363.864695 | 28.009 | O=C1CCC1N1CC1 | O=C1CCC1N1CC1 | true | CC1CCC1C1CC1 | O=C1CCC1N1CC1 | 111.144 | 29.602 | 0.0335 | 2 | 0 |
52,382 | 4.80497 | 0.60363 | 0.53981 | 2.6751 | 69.39 | -0.2635 | -0.106 | 0.1576 | 1,907.2596 | 0.120517 | -475.030763 | -475.020709 | -475.019765 | -475.068659 | 32.509 | N=COCCC(=O)C=O | N=COCCC(=O)C=O | true | CCCCCC(C)CC | 129.115 | 30.4237 | -0.23183 | 4 | 1 | |
30,539 | 4.80112 | 0.92506 | 0.7766 | 4.0669 | 81.86 | -0.1761 | -0.0054 | 0.1707 | 1,392.6545 | 0.114276 | -450.170586 | -450.162312 | -450.161368 | -450.203474 | 30.898 | NC=NC1=CN=C(N)O1 | NC=Nc1cnc(N)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 126.119 | 33.2548 | -0.1247 | 4 | 2 |
58,896 | 3.0099 | 1.23353 | 1.03648 | 1.328 | 84.81 | -0.2547 | 0.0715 | 0.3262 | 1,263.7682 | 0.206808 | -388.299489 | -388.290437 | -388.289492 | -388.332825 | 35.966 | CC(O)C12CC1CCC2 | CC(O)C12CCCC1C2 | false | CC(C)C12CCCC1C2 | C1CC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
43,935 | 3.61226 | 1.51415 | 1.32101 | 4.4133 | 71.78 | -0.272 | 0.0041 | 0.2761 | 975.603 | 0.13845 | -421.802256 | -421.795839 | -421.794895 | -421.832916 | 26.759 | O=C1OC23CC(C2)CC13 | O=C1OC23CC(CC12)C3 | false | CC1CC23CC(CC12)C3 | O=C1OC23CC(CC12)C3 | 124.139 | 29.654 | 0.7119 | 2 | 0 |
30,573 | 6.8085 | 0.66635 | 0.61154 | 2.4608 | 87.26 | -0.2232 | -0.024 | 0.1992 | 1,784.423 | 0.124834 | -400.762398 | -400.753877 | -400.752933 | -400.79746 | 29.835 | CCC#CC1=CN=CO1 | CCC#Cc1cnco1 | false | CCCCC1CCCC1 | c1cocn1 | 121.139 | 33.672 | 1.4361 | 2 | 0 |
133,560 | 2.94159 | 1.36977 | 1.24228 | 2.7808 | 57.43 | -0.2548 | 0.0644 | 0.3192 | 1,014.9355 | 0.10974 | -548.270266 | -548.262657 | -548.261713 | -548.302986 | 28.516 | FC(F)(F)C12CN1CC2 | FC(F)(F)C12CCN1C2 | false | CC(C)(C)C12CCC1C2 | C1CN2CC12 | 137.104 | 24.976 | 1.0068 | 1 | 0 |
81,098 | 2.03614 | 1.59658 | 1.21751 | 3.8149 | 70.01 | -0.2424 | -0.0289 | 0.2135 | 1,079.2947 | 0.134342 | -458.908012 | -458.899429 | -458.898485 | -458.941294 | 32.167 | OC1C2CC1(C=O)C2O | O=CC12CC(C1O)C2O | false | CCC12CC(C1C)C2C | C1C2CC1C2 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
22,289 | 3.81177 | 1.00903 | 0.98097 | 0.8171 | 77.36 | -0.2248 | 0.0125 | 0.2374 | 1,259.2376 | 0.145283 | -439.00922 | -439.000303 | -438.999358 | -439.04237 | 34.438 | CC1(O)C2CC(=NO)C12 | CC1(O)C2CC(=NO)C21 | false | CCC1CC2C1C2(C)C | N=C1CC2CC12 | 127.143 | 31.4423 | 0.2173 | 3 | 2 |
22,033 | 3.99526 | 1.10217 | 0.86386 | 1.2662 | 68.1 | -0.2039 | -0.0267 | 0.1772 | 1,196.081 | 0.088912 | -497.827754 | -497.820448 | -497.819504 | -497.859654 | 27.662 | ON=C1C=COC(F)=C1 | ON=c1ccoc(F)c1 | false | CCC1CCCC(C)C1 | N=c1ccocc1 | 129.09 | 26.0155 | 0.7086 | 3 | 1 |
38,351 | 2.33143 | 1.77406 | 1.30042 | 0.3156 | 89.85 | -0.23 | 0.0221 | 0.2522 | 1,092.3183 | 0.210126 | -351.14187 | -351.134125 | -351.133181 | -351.173565 | 32.355 | C1C2CC1C=CCCC2 | C1=CC2CC(CCC1)C2 | false | C1CCC2CC(CC1)C2 | C1=CC2CC(CCC1)C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
116,170 | 2.36534 | 1.29087 | 0.88997 | 1.4954 | 83.05 | -0.246 | 0.0892 | 0.3352 | 1,381.9191 | 0.205875 | -425.445654 | -425.436145 | -425.435201 | -425.479768 | 36.051 | COC1CCCC(C)O1 | COC1CCCC(C)O1 | true | CCC1CCCC(C)C1 | C1CCOCC1 | 130.187 | 35.195 | 1.5479 | 2 | 0 |
111,077 | 3.44073 | 1.12466 | 1.10234 | 3.4492 | 79.74 | -0.2162 | -0.0072 | 0.209 | 1,218.2039 | 0.17148 | -403.132189 | -403.124013 | -403.123069 | -403.165026 | 31.969 | CCN1C2CC1C(=O)C2 | CCN1C2CC(=O)C1C2 | false | CCC1C2CC(C)C1C2 | O=C1CC2CC1N2 | 125.171 | 34.197 | 0.422 | 2 | 0 |
103,660 | 2.96871 | 1.03649 | 0.9313 | 1.088 | 78.72 | -0.2502 | 0.0277 | 0.2779 | 1,363.1343 | 0.168872 | -440.287635 | -440.277717 | -440.276773 | -440.322718 | 36.04 | CN=C1CC(C)(CO)O1 | CN=C1CC(C)(CO)O1 | true | CCC1CC(C)(CC)C1 | N=C1CCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
72,656 | 2.02303 | 1.86533 | 1.54308 | 2.2568 | 77.16 | -0.242 | 0.0672 | 0.3092 | 1,024.1668 | 0.182321 | -424.234236 | -424.225476 | -424.224532 | -424.266953 | 34.483 | CC12CCCC1(O)CO2 | CC12CCCC1(O)CO2 | true | CC12CCCC1(C)CC2 | C1CC2COC2C1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
44,801 | 2.79909 | 1.48907 | 1.15502 | 3.4629 | 76.93 | -0.2322 | -0.016 | 0.2162 | 1,098.5668 | 0.147574 | -401.904994 | -401.896936 | -401.895992 | -401.938168 | 30.796 | O=C1CC2NC12C1CC1 | O=C1CC2NC12C1CC1 | true | CC1CC2CC12C1CC1 | O=C1CC2NC12C1CC1 | 123.155 | 32.0027 | 0.0798 | 2 | 1 |
2,277 | 7.78887 | 1.55137 | 1.368 | 4.3603 | 62.09 | -0.2384 | 0.0225 | 0.261 | 862.3786 | 0.126011 | -304.681903 | -304.675041 | -304.674096 | -304.71314 | 24.292 | N#CCN1CCC1 | N#CCN1CCC1 | true | CCCC1CCC1 | C1CNC1 | 96.133 | 26.67 | 0.21568 | 2 | 0 |
10,690 | 2.37712 | 1.92395 | 1.51289 | 3.2556 | 68.59 | -0.2798 | 0.0247 | 0.3046 | 935.7366 | 0.140938 | -363.868076 | -363.859449 | -363.858505 | -363.901079 | 31.608 | CC(O)C1(CC1)C#N | CC(O)C1(C#N)CC1 | false | CCC1(C(C)C)CC1 | C1CC1 | 111.144 | 28.9608 | 0.67098 | 2 | 1 |
23,830 | 4.19693 | 2.03626 | 1.37105 | 2.3315 | 47.63 | -0.2859 | -0.1149 | 0.171 | 758.766 | 0.049502 | -470.802514 | -470.796833 | -470.795888 | -470.832762 | 20.214 | FC1=NC(=O)NN=N1 | O=c1nc(F)nn[nH]1 | false | CC1CCCC(C)C1 | O=c1ncnn[nH]1 | 116.055 | 20.4057 | -1.301 | 4 | 1 |
76,871 | 2.38002 | 1.88428 | 1.44211 | 1.1745 | 70.12 | -0.2546 | 0.0066 | 0.2611 | 964.2127 | 0.148834 | -439.084682 | -439.076743 | -439.075799 | -439.11753 | 30.275 | CC1C(O)C2OC=NC12 | CC1C(O)C2OC=NC12 | true | CC1C(C)C2CCCC12 | C1=NC2CCC2O1 | 127.143 | 32.3238 | -0.2073 | 3 | 1 |
74,607 | 3.16953 | 1.82966 | 1.45686 | 1.8451 | 80.91 | -0.2028 | 0.0074 | 0.2102 | 941.8542 | 0.149916 | -364.800952 | -364.794064 | -364.79312 | -364.831883 | 28.327 | CC1=CC2C3C=CC1N23 | CC1=CC2C3C=CC1N32 | false | CC1CC2C3CCC1C32 | C1=CC2C3C=CC1N23 | 119.167 | 36.1 | 0.9375 | 1 | 0 |
80,972 | 2.86659 | 1.44574 | 1.17202 | 1.5654 | 77.18 | -0.2335 | 0.0076 | 0.2411 | 1,123.1539 | 0.157947 | -422.995908 | -422.987373 | -422.986429 | -423.028479 | 33.476 | CC1=CC2(C)OC1C2O | CC1=CC2(C)OC1C2O | true | CC1CC2(C)CC1C2C | C1=CC2CC1O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
129,663 | 3.4542 | 1.2861 | 0.94376 | 5.4547 | 72.26 | -0.2204 | -0.0368 | 0.1836 | 1,164.5093 | 0.114355 | -450.147292 | -450.138944 | -450.137999 | -450.180193 | 30.541 | NC1=C(N)N(C=O)N=C1 | Nc1cnn(C=O)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 126.119 | 33.2003 | -0.9142 | 5 | 2 |
42,503 | 6.24358 | 0.63713 | 0.58231 | 1.9239 | 76.03 | -0.2731 | -0.0455 | 0.2276 | 1,784.9132 | 0.108685 | -420.581696 | -420.571988 | -420.571044 | -420.617752 | 33.47 | O=C(OCCC#C)C#C | C#CCCOC(=O)C#C | false | CCCCCC(C)CC | 122.123 | 33.242 | 0.1861 | 2 | 0 | |
32,563 | 1.98082 | 1.85788 | 1.04076 | 3.4571 | 79.15 | -0.1835 | 0.0378 | 0.2213 | 1,176.9423 | 0.159182 | -419.243317 | -419.23413 | -419.233186 | -419.277513 | 33.923 | CCN1C(=N)OC=C1C | CCn1c(C)coc1=N | false | CCC1C(C)CCC1C | N=c1[nH]cco1 | 126.159 | 32.9637 | 0.88889 | 3 | 1 |
15,892 | 2.33899 | 2.1234 | 1.35072 | 3.9349 | 65.77 | -0.2451 | -0.0281 | 0.2169 | 953.3097 | 0.140777 | -400.983357 | -400.975098 | -400.974154 | -401.016185 | 29.936 | CN1CC(=O)C1CO | CN1CC(=O)C1CO | true | CCC1C(C)CC1C | O=C1CNC1 | 115.132 | 28.5108 | -1.1382 | 3 | 1 |
114,879 | 4.03924 | 1.02873 | 0.89674 | 1.6622 | 85.76 | -0.2251 | 0.0111 | 0.2362 | 1,366.8558 | 0.182962 | -387.066754 | -387.058181 | -387.057237 | -387.100194 | 32.735 | CCC1CC2OCC=C12 | CCC1CC2OCC=C12 | true | CCC1CC2CCCC12 | C1=C2CCC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
6,719 | 4.41271 | 0.89772 | 0.7997 | 3.6886 | 69.1 | -0.2487 | 0.0322 | 0.2808 | 1,426.7324 | 0.163952 | -402.228349 | -402.218602 | -402.217658 | -402.263866 | 34.002 | CC(O)CCNC=O | CC(O)CCNC=O | true | CCCCCC(C)C | 117.148 | 30.3645 | -0.4967 | 2 | 2 | |
3,835 | 5.84774 | 2.84618 | 1.91441 | 2.164 | 53.88 | -0.2716 | -0.0818 | 0.1899 | 594.9412 | 0.067389 | -355.416555 | -355.41127 | -355.410326 | -355.4457 | 19.351 | N=C1C=NON=C1 | N=c1cnonc1 | false | CC1CCCCC1 | N=c1cnonc1 | 97.077 | 20.1527 | -0.45093 | 4 | 1 |
27,652 | 3.18641 | 1.22765 | 0.88825 | 5.327 | 72.74 | -0.1905 | 0.0076 | 0.1981 | 1,201.547 | 0.102298 | -432.917334 | -432.90887 | -432.907926 | -432.950192 | 31.261 | NC1=C(C=C(O)N1)C#N | N#Cc1cc(O)[nH]c1N | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 123.115 | 31.5849 | 0.17418 | 3 | 3 |
12,534 | 3.18923 | 1.84491 | 1.24658 | 1.1674 | 77.06 | -0.2405 | 0.0222 | 0.2627 | 1,014.3951 | 0.178005 | -349.01223 | -349.004216 | -349.003272 | -349.044758 | 30.607 | CC1CCC=CCO1 | CC1CCC=CCO1 | true | CC1CCCCCC1 | C1=CCOCCC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
73,566 | 2.17517 | 1.99518 | 1.4982 | 1.6042 | 80.31 | -0.2351 | 0.0872 | 0.3223 | 1,005.2925 | 0.184196 | -387.066443 | -387.058568 | -387.057624 | -387.098568 | 31.659 | CC12CCOC1C1CC21 | CC12CCOC1C1CC12 | false | CC12CCCC1C1CC12 | C1CC2C3CC3C2O1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
24,158 | 5.27314 | 0.92528 | 0.84392 | 1.1895 | 73.64 | -0.2374 | 0.0078 | 0.2452 | 1,349.3021 | 0.137522 | -418.00019 | -417.992485 | -417.99154 | -418.033511 | 28.336 | C(N1CC1)C1=COC=N1 | c1nc(CN2CC2)co1 | false | C1CCC(CC2CC2)C1 | c1nc(CN2CC2)co1 | 124.143 | 31.78 | 0.4902 | 3 | 0 |
48,623 | 3.44594 | 1.46091 | 1.22005 | 3.0327 | 73.08 | -0.2446 | -0.0411 | 0.2035 | 1,027.281 | 0.136292 | -421.818523 | -421.811208 | -421.810264 | -421.850235 | 28.791 | O=CC12CC(CC=C1)O2 | O=CC12C=CCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1=CC2CC(C1)O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
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