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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
22,189 | 1.98341 | 0.98387 | 0.69072 | 2.3332 | 82.27 | -0.2361 | -0.0429 | 0.1931 | 1,598.5106 | 0.120057 | -437.828935 | -437.818585 | -437.81764 | -437.866722 | 34.583 | CC#CC(CC=O)=NO | CC#CC(CC=O)=NO | true | CCCC(CC)CCC | 125.127 | 33.3525 | 0.4289 | 3 | 1 | |
4,160 | 2.90128 | 1.65838 | 1.11245 | 0.7256 | 69.13 | -0.2451 | -0.0014 | 0.2436 | 1,060.4499 | 0.140379 | -400.93151 | -400.922959 | -400.922015 | -400.964951 | 30.55 | COC1CCC1=NO | COC1CCC1=NO | true | CCC1CCC1CC | N=C1CCC1 | 115.132 | 29.2525 | 0.6254 | 3 | 1 |
39,823 | 2.92113 | 1.55406 | 1.53045 | 2.3084 | 74.58 | -0.2476 | 0.0748 | 0.3224 | 975.3595 | 0.161446 | -422.988927 | -422.981787 | -422.980842 | -423.020224 | 28.97 | C1OC11C2CC1COC2 | C1OCC2CC1C21CO1 | false | C1CC2CC(C1)C21CC1 | C1OCC2CC1C21CO1 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
23,967 | 3.58924 | 1.36968 | 1.00405 | 7.8927 | 76.59 | -0.2422 | -0.0112 | 0.2309 | 1,100.8863 | 0.104105 | -395.748473 | -395.741522 | -395.740578 | -395.780254 | 25.671 | N#CC1=C2CCN2C=N1 | N#Cc1ncn2c1CC2 | false | CCC1CCC2CCC12 | c1ncn2c1CC2 | 119.127 | 30.646 | 0.31088 | 3 | 0 |
12,775 | 3.70952 | 1.53295 | 1.31661 | 2.6717 | 67.54 | -0.2394 | 0.0657 | 0.3052 | 989.0384 | 0.152975 | -384.894173 | -384.886121 | -384.885177 | -384.926505 | 30.325 | CC12CC1OC2CO | CC12CC1OC2CO | true | CCC1CC2CC12C | C1OC2CC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
109,632 | 2.06374 | 1.33733 | 1.04618 | 4.5584 | 77.82 | -0.2423 | 0.0259 | 0.2682 | 1,245.0442 | 0.157619 | -419.188235 | -419.178015 | -419.177071 | -419.223309 | 36.451 | COC1C(C)C1(N)C#N | COC1C(C)C1(N)C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 126.159 | 32.4924 | -0.12782 | 3 | 1 |
93,101 | 2.13164 | 1.75222 | 1.2495 | 2.2842 | 81.62 | -0.2426 | 0.0283 | 0.2709 | 1,118.1885 | 0.194139 | -404.377162 | -404.367821 | -404.366876 | -404.410449 | 36.148 | CC1OC=NCC1(C)C | CC1OC=NCC1(C)C | true | CC1CCCCC1(C)C | C1=NCCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
12,173 | 3.77843 | 1.37558 | 1.07348 | 0.6642 | 67.56 | -0.2551 | -0.0331 | 0.222 | 1,061.9619 | 0.127899 | -383.762021 | -383.753742 | -383.752798 | -383.795343 | 29.204 | CC1C(CC1=O)C=O | CC1C(=O)CC1C=O | false | CCC1CC(C)C1C | O=C1CCC1 | 112.128 | 28.342 | 0.4104 | 2 | 0 |
47,435 | 2.65133 | 1.52142 | 1.18771 | 1.8016 | 67.75 | -0.2452 | -0.0288 | 0.2164 | 1,064.2572 | 0.135764 | -458.956489 | -458.948538 | -458.947594 | -458.989578 | 29.345 | O=C1CCOC1C1CO1 | O=C1CCOC1C1CO1 | true | CC1CCCC1C1CC1 | O=C1CCOC1C1CO1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
53,201 | 3.16556 | 1.02297 | 0.835 | 3.063 | 79.56 | -0.2204 | -0.0051 | 0.2154 | 1,383.7135 | 0.123587 | -400.765771 | -400.756758 | -400.755814 | -400.801227 | 31.687 | CC#CC1C=CNC1=O | CC#CC1C=CNC1=O | true | CCCC1CCCC1C | O=C1CC=CN1 | 121.139 | 34.2227 | 0.2694 | 1 | 1 |
24,076 | 7.29852 | 0.78809 | 0.71974 | 3.5099 | 69.27 | -0.2229 | 0.009 | 0.2319 | 1,452.1461 | 0.102402 | -432.900911 | -432.892999 | -432.892055 | -432.934755 | 27.87 | N#CCNC1=NC=CO1 | N#CCNc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 123.115 | 30.6057 | 0.61008 | 4 | 1 |
30,472 | 6.56972 | 0.92085 | 0.8117 | 4.1031 | 71.68 | -0.2429 | -0.0587 | 0.1841 | 1,321.4691 | 0.088643 | -452.760892 | -452.752783 | -452.751838 | -452.794428 | 27.982 | CN=C1OC=C(O1)C#N | CN=c1occ(C#N)o1 | false | CCC1CCC(CC)C1 | N=c1occo1 | 124.099 | 27.176 | 0.27478 | 4 | 0 |
87,414 | 3.90688 | 1.35116 | 1.21766 | 2.7471 | 79.04 | -0.2312 | 0.0749 | 0.3062 | 1,080.3947 | 0.160389 | -381.972265 | -381.964778 | -381.963834 | -382.004 | 30.054 | CC1NC11C2C3C1CN23 | CC1NC12C1CN3C1C32 | false | CC1CC12C1CC3C1C32 | C1C2C3C(N13)C21CN1 | 122.171 | 33.1007 | -0.5869 | 2 | 1 |
120,078 | 5.69261 | 0.85011 | 0.84085 | 2.2441 | 75.99 | -0.232 | 0.0764 | 0.3083 | 1,422.7478 | 0.158216 | -422.910145 | -422.902015 | -422.901071 | -422.943585 | 30.431 | COCC1C2C3OC2C13 | COCC1C2C3OC2C13 | true | CCCC1C2C3CC2C13 | C1C2C3OC2C13 | 126.155 | 31.007 | 0.276 | 2 | 0 |
129,967 | 5.00482 | 1.08103 | 0.92782 | 2.9819 | 72.57 | -0.2037 | 0.0369 | 0.2406 | 1,230.5645 | 0.127009 | -430.242868 | -430.234874 | -430.233929 | -430.275773 | 29.739 | NC1=NC(=NN1)N1CC1 | Nc1nc(N2CC2)n[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(N2CC2)n[nH]1 | 125.135 | 33.0081 | -0.7931 | 4 | 2 |
117,763 | 2.60629 | 1.04763 | 0.89235 | 4.509 | 76.4 | -0.2827 | 0.0293 | 0.312 | 1,413.0382 | 0.167996 | -440.289792 | -440.279059 | -440.278114 | -440.325746 | 37.842 | CCC(O)(COC)C#N | CCC(O)(C#N)COC | false | CCCC(C)(CC)CC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
32,487 | 6.57658 | 0.85445 | 0.75987 | 3.4272 | 79.68 | -0.2116 | -0.0445 | 0.1671 | 1,430.3994 | 0.124795 | -437.927782 | -437.919485 | -437.918541 | -437.960939 | 30.275 | COC1=CNC(C=O)=C1 | COc1c[nH]c(C=O)c1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 125.127 | 32.7322 | 0.8358 | 2 | 1 |
22,086 | 3.52392 | 0.99099 | 0.94099 | 1.1093 | 78.15 | -0.2394 | 0.0108 | 0.2502 | 1,319.5406 | 0.169454 | -440.266455 | -440.25713 | -440.256186 | -440.300159 | 36.089 | CC1(O)CCC(C1)=NO | CC1(O)CCC(=NO)C1 | false | CCC1CCC(C)(C)C1 | N=C1CCCC1 | 129.159 | 33.6963 | 0.7515 | 3 | 2 |
124,904 | 3.78938 | 1.28957 | 1.06491 | 2.8474 | 62.98 | -0.2905 | -0.0798 | 0.2108 | 1,081.2223 | 0.099167 | -469.925334 | -469.917624 | -469.91668 | -469.958955 | 27.597 | CC1(CO1)C1=NON=N1 | CC1(c2nnon2)CO1 | false | CC1(C2CCCC2)CC1 | C1OC1c1nnon1 | 127.103 | 25.397 | -0.29 | 5 | 0 |
30,627 | 4.62029 | 1.03518 | 0.85022 | 1.4754 | 69.36 | -0.2409 | -0.0263 | 0.2146 | 1,289.3419 | 0.112924 | -457.823417 | -457.815314 | -457.814369 | -457.856907 | 28.588 | COC(=O)C1=COC=C1 | COC(=O)c1ccoc1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 126.111 | 30.0475 | 1.0662 | 3 | 0 |
105,639 | 1.85959 | 1.52598 | 1.38294 | 4.2695 | 79.59 | -0.2306 | 0.029 | 0.2597 | 1,128.6103 | 0.170998 | -399.309563 | -399.299739 | -399.298795 | -399.344137 | 35.656 | CN1CCC1(CN)C#N | CN1CCC1(C#N)CN | false | CCC1(CC)CCC1C | C1CNC1 | 125.175 | 34.6454 | -0.45702 | 3 | 1 |
78,226 | 2.18749 | 1.48751 | 1.21724 | 1.5067 | 89.26 | -0.2207 | 0.0769 | 0.2975 | 1,215.2475 | 0.215879 | -368.377996 | -368.367973 | -368.367029 | -368.41183 | 39.015 | CC1C2N1C(C)C2(C)C | CC1C2N1C(C)C2(C)C | true | CC1C2C(C)C(C)(C)C12 | C1CN2CC12 | 125.215 | 38.332 | 1.4874 | 1 | 0 |
53,096 | 2.79185 | 0.9461 | 0.87524 | 1.0755 | 82.22 | -0.2311 | 0.0416 | 0.2727 | 1,441.8091 | 0.15491 | -422.986236 | -422.975366 | -422.974421 | -423.022758 | 38.434 | CC#CC1C(O)C1(C)O | CC#CC1C(O)C1(C)O | true | CCCC1C(C)C1(C)C | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
32,089 | 3.23017 | 1.13341 | 0.90006 | 1.5187 | 82.24 | -0.2303 | -0.0162 | 0.2141 | 1,308.9089 | 0.149536 | -402.031833 | -402.023617 | -402.022673 | -402.065599 | 31.041 | CCC1=CC=NC(O)=C1 | CCc1ccnc(O)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 123.155 | 35.2798 | 1.3496 | 2 | 1 |
98,221 | 2.46526 | 1.18426 | 0.89556 | 0.8084 | 69.62 | -0.2503 | -0.0327 | 0.2176 | 1,323.1853 | 0.145426 | -476.284933 | -476.274997 | -476.274053 | -476.320483 | 35.69 | CCC(=O)C(O)C(N)=O | CCC(=O)C(O)C(N)=O | true | CCC(C)C(C)C(C)C | 131.131 | 30.4992 | -1.1883 | 3 | 2 | |
79,360 | 2.35377 | 1.90904 | 1.75127 | 2.1443 | 76.2 | -0.2208 | 0.0631 | 0.284 | 928.2762 | 0.17511 | -403.144153 | -403.136949 | -403.136004 | -403.175572 | 29.569 | OC1C2C3CCC1CN23 | OC1C2CCC3C1N3C2 | false | CC1C2CCC3C(C2)C13 | C1CC2C3CC1CN23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
70,539 | 2.55349 | 1.44584 | 1.15652 | 2.9894 | 82.04 | -0.2349 | -0.0106 | 0.2243 | 1,156.7273 | 0.18337 | -387.119876 | -387.111301 | -387.110356 | -387.153174 | 33.419 | CC12CC1CCC(=O)C2 | CC12CC(=O)CCC1C2 | false | CC1CCC2CC2(C)C1 | O=C1CCC2CC2C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
119,877 | 3.05298 | 1.05753 | 0.81905 | 1.3965 | 77.42 | -0.2478 | 0.0286 | 0.2763 | 1,440.2058 | 0.170894 | -440.305519 | -440.296027 | -440.295083 | -440.340548 | 34.241 | CCOC1=NCCC1O | CCOC1=NCCC1O | true | CCCC1CCCC1C | C1=NCCC1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
76,267 | 2.45061 | 1.53438 | 1.01355 | 5.698 | 80.61 | -0.2132 | 0.0016 | 0.2148 | 1,186.0594 | 0.159571 | -419.266731 | -419.25736 | -419.256416 | -419.30054 | 34.886 | CC1N(C)C(=O)C=C1N | CC1C(N)=CC(=O)N1C | false | CC1CC(C)C(C)C1C | O=C1C=CCN1 | 126.159 | 34.5024 | -0.3105 | 2 | 1 |
81,142 | 2.44058 | 1.69336 | 1.23982 | 5.0119 | 76.26 | -0.2593 | 0.0121 | 0.2714 | 1,048.4229 | 0.148692 | -401.939793 | -401.931987 | -401.931042 | -401.971886 | 30.53 | CC1C2CC1(OC2)C#N | CC1C2COC1(C#N)C2 | false | CCC12CCC(C1)C2C | C1OC2CC1C2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
86,649 | 3.35962 | 1.15532 | 0.88692 | 6.1882 | 74.51 | -0.2453 | -0.0297 | 0.2156 | 1,289.5816 | 0.147699 | -439.156789 | -439.148081 | -439.147136 | -439.190492 | 31.637 | CC1CN(C=O)C(=O)C1 | CC1CC(=O)N(C=O)C1 | false | CCC1CC(C)CC1C | O=C1CCCN1 | 127.143 | 31.558 | 0.0112 | 2 | 0 |
38,280 | 3.74982 | 1.68251 | 1.6094 | 1.8997 | 75.49 | -0.2187 | 0.0573 | 0.2761 | 890.7637 | 0.151011 | -401.772237 | -401.766346 | -401.765402 | -401.802086 | 26.101 | C1C2OC1C13CN(C1)C23 | C1C2OC1C13CN(C1)C23 | true | C1C2CC1C13CC(C1)C23 | C1C2OC1C13CN(C1)C23 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
117,681 | 3.0595 | 0.94602 | 0.88401 | 0.7865 | 86.69 | -0.2255 | 0.0827 | 0.3082 | 1,483.1296 | 0.214563 | -405.507378 | -405.496497 | -405.495552 | -405.543443 | 39.918 | COCC(C)(C)N1CC1 | COCC(C)(C)N1CC1 | true | CCCC(C)(C)C1CC1 | C1CN1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
12,536 | 3.28724 | 1.99451 | 1.31668 | 1.8939 | 70.33 | -0.2459 | 0.0175 | 0.2634 | 945.4048 | 0.154009 | -384.939406 | -384.931699 | -384.930754 | -384.971417 | 28.993 | CC1OCC=CCO1 | CC1OCC=CCO1 | true | CC1CCCCCC1 | C1=CCOCOC1 | 114.144 | 30.506 | 0.9354 | 2 | 0 |
75,623 | 2.09612 | 1.70752 | 1.08109 | 3.5276 | 81.26 | -0.2271 | 0.0381 | 0.2652 | 1,176.2612 | 0.169632 | -403.161239 | -403.151721 | -403.150777 | -403.195534 | 34.802 | CC1C(=O)N(C)C11CC1 | CC1C(=O)N(C)C12CC2 | false | CC1C(C)C2(CC2)C1C | O=C1CC2(CC2)N1 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
88,773 | 3.51323 | 1.15352 | 1.03237 | 1.72 | 78.94 | -0.2483 | 0.0239 | 0.2722 | 1,230.0309 | 0.172323 | -403.151736 | -403.143229 | -403.142284 | -403.185588 | 31.79 | CC1CC1C1CN=CO1 | CC1CC1C1CN=CO1 | true | CC1CC1C1CCCC1 | C1=NCC(C2CC2)O1 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
66,233 | 4.46567 | 0.70776 | 0.68582 | 1.7203 | 79.21 | -0.2477 | 0.0258 | 0.2735 | 1,680.8847 | 0.155792 | -422.957148 | -422.947243 | -422.946299 | -422.992827 | 36.108 | OC1(COCC#C)CC1 | C#CCOCC1(O)CC1 | false | CCCCCC1(C)CC1 | C1CC1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
85,349 | 3.0349 | 1.24085 | 0.91312 | 4.1206 | 80.42 | -0.2465 | -0.0771 | 0.1694 | 1,204.1991 | 0.111203 | -420.628652 | -420.620276 | -420.619332 | -420.661961 | 31.117 | OC1CC(=O)C=C1C#C | C#CC1=CC(=O)CC1O | false | CCC1CC(C)CC1C | O=C1C=CCC1 | 122.123 | 32.5468 | -0.1203 | 2 | 1 |
94,984 | 2.66139 | 1.65951 | 1.27859 | 0.2115 | 87.91 | -0.2423 | 0.0834 | 0.3257 | 1,098.6544 | 0.209338 | -351.147534 | -351.139819 | -351.138874 | -351.179193 | 32.352 | CC1CCC2C3CC1C23 | CC1CCC2C3CC1C23 | true | CC1CCC2C3CC1C23 | C1CC2CC3C(C1)C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
35,474 | 4.38625 | 1.17497 | 0.99895 | 5.5873 | 74.52 | -0.2609 | -0.0147 | 0.2462 | 1,142.3021 | 0.126881 | -396.922383 | -396.915117 | -396.914173 | -396.954255 | 27.817 | N#CC1CC2CN2C=N1 | N#CC1CC2CN2C=N1 | true | CCC1CCC2CC2C1 | C1=NCCC2CN12 | 121.143 | 33.004 | -0.00522 | 3 | 0 |
58,749 | 2.62485 | 1.49042 | 1.15521 | 1.6368 | 68.83 | -0.2556 | -0.0158 | 0.2397 | 1,083.3299 | 0.133456 | -458.905043 | -458.896359 | -458.895415 | -458.938591 | 32.263 | CC(O)C12CC(O1)C2=O | CC(O)C12CC(O1)C2=O | true | CC(C)C12CC(C1)C2C | O=C1C2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
20,395 | 5.00088 | 2.13585 | 1.52814 | 5.8562 | 59.2 | -0.2167 | -0.0063 | 0.2104 | 762.2604 | 0.099044 | -394.759431 | -394.753524 | -394.75258 | -394.789735 | 21.935 | C1CC2=C(O1)N=NN2 | C1Cc2[nH]nnc2O1 | false | C1CC2CCCC2C1 | C1Cc2[nH]nnc2O1 | 111.104 | 25.5817 | -0.2604 | 3 | 1 |
96,786 | 3.7639 | 1.13415 | 0.87679 | 1.1534 | 82.49 | -0.2175 | -0.0518 | 0.1657 | 1,275.4457 | 0.124884 | -434.13001 | -434.12119 | -434.120245 | -434.163877 | 32.315 | CN=C1NC(=O)C(N)=C1 | CN=C1C=C(N)C(=O)N1 | false | CCC1CC(C)C(C)C1 | N=C1C=CC(=O)N1 | 125.131 | 33.7721 | -1.0129 | 3 | 2 |
50,344 | 3.02041 | 1.54302 | 1.47786 | 1.7919 | 66.41 | -0.2547 | -0.0242 | 0.2305 | 948.0946 | 0.137628 | -458.977289 | -458.970135 | -458.969191 | -459.009388 | 27.315 | O=CC1CC2COC1O2 | O=CC1CC2COC1O2 | true | CCC1CC2CCC1C2 | C1CC2OCC1O2 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
106,059 | 2.70363 | 1.38031 | 1.21969 | 1.6651 | 82.77 | -0.2298 | 0.0697 | 0.2994 | 1,144.759 | 0.182357 | -387.040205 | -387.031404 | -387.03046 | -387.073479 | 33.995 | CC12CC3C(C1)C23CO | CC12CC3C(C1)C32CO | false | CCC12C3CC1(C)CC32 | C1C2CC3C1C23 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
69,182 | 2.18123 | 1.91382 | 1.2713 | 3.5076 | 70.52 | -0.2366 | -0.0193 | 0.2172 | 999.6013 | 0.12367 | -437.832384 | -437.824496 | -437.823552 | -437.864611 | 30.378 | OC12CC1C(=O)C21CN1 | O=C1C2CC2(O)C12CN2 | false | CC1C2CC2(C)C12CC2 | O=C1C2CC2C12CN2 | 125.127 | 28.7975 | -1.3379 | 3 | 2 |
132,003 | 2.29389 | 1.83588 | 1.02629 | 6.208 | 79.11 | -0.1913 | -0.005 | 0.1863 | 1,102.2028 | 0.124934 | -442.071014 | -442.062828 | -442.061884 | -442.103683 | 30.866 | CC1=C(F)C(=N)C=CN1 | Cc1[nH]ccc(=N)c1F | false | CC1CCCC(C)C1C | N=c1cc[nH]cc1 | 126.134 | 31.3424 | 0.94169 | 1 | 2 |
25,392 | 3.11886 | 1.38649 | 0.95981 | 5.4881 | 71.33 | -0.2558 | -0.1143 | 0.1415 | 1,110.3101 | 0.090875 | -452.81868 | -452.811573 | -452.810629 | -452.850751 | 25.976 | O=CC1=CC=NC(=O)N1 | O=Cc1ccnc(=O)[nH]1 | false | CCC1CCCC(C)C1 | O=c1nccc[nH]1 | 124.099 | 30.2452 | -0.4176 | 3 | 1 |
118,773 | 3.06682 | 1.05987 | 0.91665 | 2.9301 | 75.98 | -0.2283 | 0.062 | 0.2903 | 1,347.9064 | 0.179417 | -461.344103 | -461.333777 | -461.332833 | -461.378753 | 39.266 | CC1(O)CC1(O)CCO | CC1(O)CC1(O)CCO | true | CCCC1(C)CC1(C)C | C1CC1 | 132.159 | 31.8934 | -0.7454 | 3 | 3 |
130,251 | 3.16885 | 1.54542 | 1.0408 | 5.555 | 56.37 | -0.2669 | -0.0892 | 0.1777 | 1,017.0788 | 0.064803 | -525.830197 | -525.822714 | -525.821769 | -525.862727 | 26.935 | NC1=NOC(=O)C(=O)O1 | Nc1noc(=O)c(=O)o1 | false | CC1CCC(C)C(C)C1 | O=c1ocnoc1=O | 130.059 | 25.7214 | -1.4298 | 6 | 1 |
128,134 | 1.89669 | 1.81498 | 0.98993 | 2.2775 | 79.3 | -0.1944 | 0.0453 | 0.2397 | 1,216.1041 | 0.160484 | -415.399916 | -415.390155 | -415.389211 | -415.43461 | 35.348 | CNC1=C(N)NN=C1C | CNc1c(C)n[nH]c1N | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 126.163 | 37.2838 | 0.34202 | 3 | 3 |
12,287 | 4.15442 | 1.38827 | 1.18831 | 1.8674 | 71.6 | -0.2488 | 0.07 | 0.3188 | 1,085.2459 | 0.175944 | -386.121362 | -386.112398 | -386.111454 | -386.154885 | 32.997 | COC1CC(C)C1O | COC1CC(C)C1O | true | CCC1CC(C)C1C | C1CCC1 | 116.16 | 30.5848 | 0.4021 | 2 | 1 |
16,241 | 2.70894 | 2.17976 | 1.40163 | 1.7733 | 74 | -0.252 | 0.0774 | 0.3293 | 950.4471 | 0.177906 | -349.006351 | -348.99857 | -348.997625 | -349.03871 | 30.281 | CC1CCCC11CO1 | CC1CCCC12CO2 | false | CC1CCCC12CC2 | C1CCC2(C1)CO2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
9,169 | 7.96176 | 0.8089 | 0.74446 | 1.3441 | 70.19 | -0.248 | 0.0156 | 0.2636 | 1,510.4035 | 0.12726 | -383.750595 | -383.740759 | -383.739815 | -383.787845 | 31.697 | COC(=O)CC#CC | CC#CCC(=O)OC | false | CCCCC(C)CC | 112.128 | 30.083 | 0.5728 | 2 | 0 | |
121,463 | 5.82043 | 0.71012 | 0.64298 | 2.9355 | 88.17 | -0.2325 | -0.0269 | 0.2056 | 1,773.9961 | 0.170705 | -403.1749 | -403.165691 | -403.164747 | -403.210927 | 33.137 | CCCN=C1OCC=C1 | CCCN=C1C=CCO1 | false | CCCCC1CCCC1 | N=C1C=CCO1 | 125.171 | 37.685 | 1.3813 | 2 | 0 |
89,639 | 3.63194 | 1.14569 | 1.029 | 1.4216 | 83.5 | -0.2222 | 0.083 | 0.3052 | 1,264.5948 | 0.182002 | -387.042294 | -387.033662 | -387.032718 | -387.075573 | 33.697 | CC1OC2(CC12)C1CC1 | CC1OC2(C3CC3)CC12 | false | CC1CC2(C3CC3)CC12 | C1CC1C12CC1CO2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
58,162 | 3.40735 | 0.71799 | 0.62108 | 3.4802 | 77.5 | -0.2659 | -0.0649 | 0.201 | 1,744.45 | 0.131485 | -458.929299 | -458.91855 | -458.917606 | -458.966396 | 36.509 | CC(O)C(O)C#CC=O | CC(O)C(O)C#CC=O | true | CCCCC(C)C(C)C | 128.127 | 31.5276 | -1.0696 | 3 | 2 | |
87,340 | 2.08243 | 1.49274 | 1.05238 | 7.3829 | 71.57 | -0.2564 | 0.0135 | 0.2699 | 1,155.9716 | 0.124119 | -434.077236 | -434.06814 | -434.067196 | -434.111662 | 32.658 | NC1CC1(NC=O)C#N | N#CC1(NC=O)CC1N | false | CCCC1(CC)CC1C | C1CC1 | 125.131 | 30.1361 | -1.27422 | 3 | 2 |
83,066 | 2.72628 | 1.47019 | 1.24593 | 4.5089 | 74.99 | -0.2504 | -0.018 | 0.2324 | 1,035.7172 | 0.125173 | -400.755741 | -400.74808 | -400.747136 | -400.787692 | 29.734 | OC1C2CC=CC12C#N | N#CC12C=CCC1C2O | false | CCC12CCCC1C2C | C1=CC2CC2C1 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
57,306 | 2.66813 | 1.28183 | 1.10625 | 2.0266 | 76.3 | -0.2404 | -0.0007 | 0.2396 | 1,205.7822 | 0.16801 | -440.287984 | -440.277873 | -440.276929 | -440.3231 | 37.049 | CC(C)(O)C(=O)N1CC1 | CC(C)(O)C(=O)N1CC1 | true | CC(C1CC1)C(C)(C)C | C1CN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
68,310 | 3.03873 | 1.23629 | 1.05 | 1.4905 | 80.36 | -0.2379 | 0.0704 | 0.3083 | 1,215.6863 | 0.171628 | -403.052631 | -403.044449 | -403.043505 | -403.085705 | 32.282 | OC12CN(C1)C2C1CC1 | OC12CN(C1)C2C1CC1 | true | CC12CC(C1)C2C1CC1 | C1CC1C1C2CN1C2 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
65,240 | 2.58849 | 1.48621 | 1.1514 | 3.5205 | 72.27 | -0.2454 | -0.0274 | 0.2179 | 1,108.5177 | 0.145841 | -439.055616 | -439.046826 | -439.045882 | -439.089592 | 32.415 | CC1(CO1)C1NCC1=O | CC1(C2NCC2=O)CO1 | false | CC1CCC1C1(C)CC1 | O=C1CNC1C1CO1 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
112,161 | 3.24983 | 1.06509 | 0.83925 | 3.5506 | 80.53 | -0.2384 | -0.044 | 0.1945 | 1,387.8299 | 0.157668 | -423.059554 | -423.050095 | -423.049151 | -423.094522 | 33.703 | COC1CC(=O)C(C)=C1 | COC1C=C(C)C(=O)C1 | false | CCC1CC(C)C(C)C1 | O=C1C=CCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
127,422 | 2.41814 | 1.43592 | 0.91122 | 3.5802 | 76.12 | -0.252 | -0.0552 | 0.1968 | 1,239.4422 | 0.123921 | -434.091671 | -434.082698 | -434.081754 | -434.126697 | 30.416 | CN1N=C(C)C(C=O)=N1 | Cc1nn(C)nc1C=O | false | CCC1CC(C)CC1C | c1cn[nH]n1 | 125.131 | 31.1275 | -0.06398 | 4 | 0 |
82,553 | 2.86276 | 1.54643 | 1.38832 | 3.3201 | 74.07 | -0.2281 | 0.0682 | 0.2963 | 1,010.4047 | 0.160156 | -422.999339 | -422.991583 | -422.990639 | -423.031205 | 31.165 | OC1C2CC3(CO3)CC12 | OC1C2CC3(CO3)CC12 | true | CC1C2CC3(CC3)CC12 | C1C2CC3(CO3)CC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
120,536 | 5.89478 | 0.66315 | 0.64041 | 4.9598 | 79.78 | -0.2404 | 0.0255 | 0.2658 | 1,780.0322 | 0.169458 | -440.287127 | -440.277216 | -440.276272 | -440.32429 | 33.969 | CCOC1CN(C1)C=O | CCOC1CN(C=O)C1 | false | CCCC1CC(CC)C1 | C1CNC1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
104,948 | 2.69956 | 0.83883 | 0.6952 | 4.2118 | 90.55 | -0.2584 | -0.0541 | 0.2043 | 1,644.6422 | 0.156889 | -385.864915 | -385.854923 | -385.853979 | -385.900857 | 35.192 | CCC1(CC1)C#CC=O | CCC1(C#CC=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
57,265 | 2.14674 | 1.60001 | 1.22302 | 1.5621 | 76.49 | -0.2549 | 0.0316 | 0.2865 | 1,111.9945 | 0.154588 | -422.969426 | -422.959289 | -422.958345 | -423.003895 | 38.136 | CC(O)(C#C)C1(C)CO1 | C#CC(C)(O)C1(C)CO1 | false | CCC(C)(C)C1(C)CC1 | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
114,683 | 3.3899 | 1.3661 | 1.30281 | 2.1037 | 66.75 | -0.2484 | -0.0101 | 0.2383 | 1,016.9347 | 0.137523 | -458.940485 | -458.93333 | -458.932386 | -458.972168 | 28.483 | OCC1OC2OC1C=C2 | OCC1OC2C=CC1O2 | false | CCC1CC2CCC1C2 | C1=CC2OCC1O2 | 128.127 | 29.7598 | -0.3414 | 3 | 1 |
4,316 | 3.93756 | 2.02622 | 1.33821 | 5.7651 | 66.18 | -0.217 | -0.0372 | 0.1797 | 847.7575 | 0.097315 | -394.821424 | -394.81461 | -394.813666 | -394.852382 | 25.805 | NC1=NC(=N)OC=C1 | N=c1nc(N)cco1 | false | CC1CCCC(C)C1 | N=c1nccco1 | 111.104 | 26.7701 | -0.26373 | 4 | 2 |
59,367 | 2.90508 | 1.12365 | 0.91692 | 1.3159 | 88.41 | -0.2292 | 0.0165 | 0.2457 | 1,396.4666 | 0.204316 | -388.31069 | -388.300764 | -388.29982 | -388.345663 | 37.366 | CC(C)C1OC(C)C=C1 | CC1C=CC(C(C)C)O1 | false | CC1CCC(C(C)C)C1 | C1=CCOC1 | 126.199 | 38.313 | 1.9859 | 1 | 0 |
112,357 | 3.39397 | 1.14866 | 0.89163 | 2.504 | 74.1 | -0.2752 | -0.0146 | 0.2607 | 1,293.7426 | 0.14785 | -439.153437 | -439.144813 | -439.143869 | -439.187374 | 31.679 | CCC1CC(=N)OC1=O | CCC1CC(=N)OC1=O | true | CCC1CC(C)CC1C | N=C1CCC(=O)O1 | 127.143 | 32.2167 | 0.93677 | 3 | 1 |
10,229 | 1.80057 | 1.68339 | 0.9445 | 0.8824 | 82.47 | -0.2409 | 0.0836 | 0.3245 | 1,350.6547 | 0.220738 | -351.414771 | -351.403857 | -351.402913 | -351.451377 | 38.416 | CCOC(CC)CC | CCOC(CC)CC | true | CCCC(CC)CC | 116.204 | 35.996 | 2.2115 | 1 | 0 | |
72,645 | 2.0061 | 1.88599 | 1.59488 | 1.2639 | 82.84 | -0.2357 | 0.0257 | 0.2614 | 1,017.7592 | 0.182318 | -387.097924 | -387.089258 | -387.088314 | -387.130613 | 34.544 | CC12CCC1(O)CC=C2 | CC12C=CCC1(O)CC2 | false | CC12CCCC1(C)CC2 | C1=CC2CCC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
89,059 | 4.60213 | 0.67651 | 0.6305 | 0.3478 | 88.04 | -0.2212 | 0.0947 | 0.3159 | 1,852.3567 | 0.204964 | -384.404481 | -384.394551 | -384.393607 | -384.440532 | 36.283 | CC1CN1CCN1CC1 | CC1CN1CCN1CC1 | true | CC1CC1CCC1CC1 | C1CN1CCN1CC1 | 126.203 | 37.475 | 0.0061 | 2 | 0 |
133,374 | 3.2231 | 1.46783 | 1.00954 | 5.3897 | 61.39 | -0.2327 | -0.0754 | 0.1573 | 1,042.1986 | 0.078609 | -510.126806 | -510.11957 | -510.118626 | -510.158623 | 27.208 | NC1=NNC(=O)N=C1F | Nc1n[nH]c(=O)nc1F | false | CC1CCC(C)C(C)C1 | O=c1nccn[nH]1 | 130.082 | 27.0231 | -1.1138 | 4 | 2 |
75,206 | 3.45698 | 1.32574 | 1.14191 | 1.2866 | 83.97 | -0.2251 | 0.0272 | 0.2523 | 1,148.6381 | 0.18336 | -387.099828 | -387.091587 | -387.090643 | -387.131865 | 33.703 | CC1=CCC2(O)CC1C2 | CC1=CCC2(O)CC1C2 | true | CC1CCC2(C)CC1C2 | C1=CC2CC(C1)C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
5,553 | 3.21579 | 1.82114 | 1.20184 | 1.7216 | 69.29 | -0.1722 | 0.0437 | 0.2159 | 971.3919 | 0.131919 | -379.941865 | -379.933746 | -379.932802 | -379.97447 | 29.991 | NC1=C(CO)NC=C1 | Nc1cc[nH]c1CO | false | CCC1CCCC1C | c1cc[nH]c1 | 112.132 | 31.1279 | 0.0892 | 2 | 3 |
60,936 | 3.19715 | 1.12296 | 0.9906 | 2.9726 | 80.77 | -0.2291 | -0.0207 | 0.2084 | 1,264.91 | 0.169601 | -403.076226 | -403.067492 | -403.066548 | -403.110563 | 32.681 | CC(C=O)N1C2CC1C2 | CC(C=O)N1C2CC1C2 | true | CCC(C)C1C2CC1C2 | C1C2CC1N2 | 125.171 | 34.175 | 0.4204 | 2 | 0 |
111,816 | 2.67577 | 1.38587 | 1.08122 | 3.624 | 75.45 | -0.2306 | -0.0335 | 0.1971 | 1,173.5166 | 0.158765 | -423.004409 | -422.995843 | -422.994899 | -423.038129 | 31.618 | CCC1C2COC2C1=O | CCC1C(=O)C2OCC12 | false | CCC1C(C)C2CCC12 | O=C1CC2COC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
33,450 | 2.6118 | 1.61589 | 1.16957 | 5.1041 | 71.4 | -0.285 | -0.035 | 0.25 | 1,022.7233 | 0.101435 | -395.693072 | -395.685466 | -395.684521 | -395.725236 | 28.105 | N#CC1(C#N)C2CCN12 | N#CC1(C#N)C2CCN21 | false | CCC1(CC)C2CCC21 | C1CN2CC12 | 119.127 | 29.068 | -0.13974 | 3 | 0 |
8,070 | 3.55823 | 1.68003 | 1.42419 | 1.7307 | 68.57 | -0.251 | 0.0849 | 0.3359 | 944.4341 | 0.153323 | -384.879764 | -384.871963 | -384.871019 | -384.911817 | 29.669 | COC1C2CC1(O)C2 | COC1C2CC1(O)C2 | true | CCC1C2CC1(C)C2 | C1C2CC1C2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
14,579 | 13.57116 | 0.60054 | 0.58336 | 0.0005 | 70.33 | -0.3267 | 0.0209 | 0.3476 | 1,749.3622 | 0.130306 | -342.823969 | -342.815137 | -342.814193 | -342.858512 | 29.779 | N#CCCCCC#N | N#CCCCCC#N | true | CCCCCCCC | 108.144 | 29.694 | 1.59396 | 2 | 0 | |
11,261 | 4.76785 | 1.41532 | 1.21929 | 5.1068 | 68.35 | -0.2461 | -0.0465 | 0.1996 | 983.1585 | 0.120435 | -358.869698 | -358.862288 | -358.861344 | -358.901486 | 27.114 | CC1CN=C(N1)C#N | CC1CN=C(C#N)N1 | false | CCC1CCC(C)C1 | C1=NCCN1 | 109.132 | 30.5127 | -0.09982 | 3 | 1 |
75,012 | 3.31468 | 1.34644 | 1.16874 | 2.0329 | 76.49 | -0.2477 | 0.0147 | 0.2624 | 1,116.3541 | 0.160989 | -423.048449 | -423.040645 | -423.039701 | -423.081075 | 29.882 | CC1=CC2OCOC2C1 | CC1=CC2OCOC2C1 | true | CC1CC2CCCC2C1 | C1=CC2OCOC2C1 | 126.155 | 32.987 | 1.0779 | 2 | 0 |
37,915 | 2.64983 | 1.96912 | 1.40507 | 1.4486 | 78.78 | -0.2313 | 0.0268 | 0.2581 | 963.86 | 0.161868 | -385.852216 | -385.84516 | -385.844215 | -385.884006 | 28.658 | C1C=CCC2OC3C1C23 | C1=CCC2C3OC(C1)C23 | false | C1CCC2C3CC(C1)C23 | C1=CCC2C3OC(C1)C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
24,305 | 2.93029 | 2.25929 | 1.46748 | 3.0971 | 76.94 | -0.2084 | -0.0213 | 0.187 | 880.4817 | 0.139843 | -380.824661 | -380.818314 | -380.81737 | -380.855244 | 25.894 | C1C2CCC3=C2N1C=N3 | c1nc2c3n1CC3CC2 | false | C1CC2CC3CCC1C23 | c1nc2c3n1CC3CC2 | 120.155 | 33.289 | 0.9265 | 2 | 0 |
102 | 7.53724 | 4.74514 | 3.54049 | 1.2483 | 49.79 | -0.2199 | 0.0931 | 0.313 | 432.5081 | 0.125556 | -212.438188 | -212.432286 | -212.431342 | -212.466725 | 20.993 | CC1CN1C | CC1CN1C | true | CC1CC1C | C1CN1 | 71.123 | 22.092 | 0.3203 | 1 | 0 |
69,497 | 3.16332 | 1.47964 | 1.23541 | 0.403 | 74.29 | -0.2555 | 0.0769 | 0.3324 | 1,077.7365 | 0.158059 | -423.015418 | -423.007147 | -423.006203 | -423.047696 | 32.41 | CC12CC3OC3(C)C1O2 | CC12CC3OC3(C)C1O2 | true | CC12CC3CC3(C)C1C2 | C1C2OC2C2OC12 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
27,558 | 4.16442 | 1.12214 | 0.94913 | 1.8183 | 72.25 | -0.198 | 0.0521 | 0.2501 | 1,208.0769 | 0.126062 | -434.074577 | -434.066811 | -434.065867 | -434.107253 | 29.647 | OC1=NC(=CN1)N1CC1 | Oc1nc(N2CC2)c[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(N2CC2)c[nH]1 | 125.131 | 32.4655 | -0.0647 | 3 | 2 |
44,017 | 4.45966 | 1.58097 | 1.37081 | 1.5705 | 68.41 | -0.2481 | -0.0266 | 0.2214 | 895.8694 | 0.113285 | -420.530929 | -420.524901 | -420.523956 | -420.561167 | 25.189 | O=C1CC23OC4C2C1C34 | O=C1CC23OC4C2C1C43 | false | CC1CC23CC4C2C1C43 | O=C1CC23OC4C2C1C43 | 122.123 | 27.698 | -0.0274 | 2 | 0 |
129,977 | 4.17519 | 1.00258 | 0.87087 | 4.5025 | 64.47 | -0.2599 | -0.0149 | 0.2449 | 1,254.9554 | 0.090358 | -448.950051 | -448.942193 | -448.941248 | -448.983267 | 28.142 | NC1=NC(CC#N)=NO1 | N#CCc1noc(N)n1 | false | CCCC1CCC(C)C1 | c1ncon1 | 124.103 | 28.0274 | -0.28212 | 5 | 1 |
129,774 | 3.29372 | 1.54706 | 1.08178 | 4.7637 | 75.36 | -0.2029 | 0.0138 | 0.2168 | 1,084.3633 | 0.140309 | -414.198143 | -414.190718 | -414.189774 | -414.230016 | 28.381 | NC1=C2CCCN2N=N1 | Nc1nnn2c1CCC2 | false | CC1CCC2CCCC12 | c1nnn2c1CCC2 | 124.147 | 32.7554 | -0.1935 | 4 | 1 |
3,552 | 5.06664 | 2.91608 | 2.59939 | 1.5946 | 63.17 | -0.2211 | 0.0927 | 0.3138 | 606.5433 | 0.138405 | -288.561991 | -288.55626 | -288.555315 | -288.591099 | 23.076 | CC1C2C3CN1C23 | CC1C2C3CN1C32 | false | CC1C2CC3C1C23 | C1C2C3CN1C23 | 95.145 | 26.936 | 0.3187 | 1 | 0 |
75,383 | 2.54285 | 1.67799 | 1.19796 | 1.635 | 83.49 | -0.2311 | 0.0286 | 0.2597 | 1,104.5297 | 0.184833 | -387.121776 | -387.113717 | -387.112772 | -387.154579 | 31.521 | CC1=CCC2OCCC12 | CC1=CCC2OCCC12 | true | CC1CCC2CCCC12 | C1=CC2CCOC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
81,134 | 3.35156 | 1.13433 | 1.01154 | 5.9334 | 73.3 | -0.2527 | 0.0356 | 0.2883 | 1,187.1353 | 0.1363 | -417.948052 | -417.93983 | -417.938886 | -417.981317 | 30.868 | OC1C2CC1(CC#N)N2 | N#CCC12CC(N1)C2O | false | CCCC12CC(C1)C2C | C1C2CC1N2 | 124.143 | 30.5085 | -0.62472 | 3 | 2 |
107,497 | 2.04526 | 1.95654 | 1.28195 | 3.9436 | 71.85 | -0.2411 | 0.0693 | 0.3104 | 1,032.2914 | 0.14726 | -439.005114 | -438.997062 | -438.996118 | -439.03756 | 31.233 | OCC12CN1CC21CO1 | OCC12CN1CC21CO1 | true | CCC12CC1CC21CC1 | C1C2N1CC21CO1 | 127.143 | 30.0728 | -1.1843 | 3 | 1 |
49,276 | 2.04384 | 1.66006 | 1.06232 | 5.9568 | 77.08 | -0.2655 | -0.0734 | 0.1921 | 1,129.9342 | 0.124863 | -400.791084 | -400.782898 | -400.781954 | -400.824487 | 29.457 | O=CC1=CCCC1C#N | N#CC1CCC=C1C=O | false | CCC1CCCC1CC | C1=CCCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
11,482 | 3.32612 | 1.43208 | 1.08586 | 2.9241 | 71.25 | -0.257 | -0.057 | 0.2 | 1,078.8727 | 0.128484 | -346.567157 | -346.558754 | -346.557809 | -346.601267 | 29.957 | O=C(CC1CC1)C#C | C#CC(=O)CC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 108.14 | 31.181 | 0.9888 | 1 | 0 |
133,291 | 3.86492 | 1.20329 | 0.92287 | 2.4331 | 66.97 | -0.2577 | -0.0988 | 0.1589 | 1,161.0625 | 0.087167 | -493.996616 | -493.988742 | -493.987798 | -494.030212 | 27.619 | CN=C1ON=CC(F)=N1 | CN=c1nc(F)cno1 | false | CCC1CCCC(C)C1 | N=c1nccno1 | 129.094 | 25.743 | -0.2608 | 4 | 0 |
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