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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
15,570 | 3.32464 | 1.72354 | 1.26996 | 3.3064 | 76.09 | -0.2472 | -0.0534 | 0.1938 | 985.3559 | 0.15408 | -347.840939 | -347.833006 | -347.832062 | -347.873361 | 29.246 | CC1CCC=C1C=O | CC1CCC=C1C=O | true | CCC1CCCC1C | C1=CCCC1 | 110.156 | 32.545 | 1.5416 | 1 | 0 |
37,960 | 2.53792 | 1.98811 | 1.422 | 0.9659 | 77.58 | -0.2229 | 0.0849 | 0.3078 | 970.363 | 0.174259 | -403.100132 | -403.093209 | -403.092265 | -403.131016 | 29.15 | C1C2C3C1OCCCN23 | C1COC2CC3C2N3C1 | false | C1CCC2C3CC(C1)C23 | C1COC2CC3C2N3C1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
130,702 | 5.43401 | 0.97955 | 0.88536 | 3.5633 | 71.64 | -0.2153 | 0.0177 | 0.233 | 1,282.5381 | 0.126496 | -434.101988 | -434.094104 | -434.09316 | -434.135382 | 29.287 | O=C1NN=C(N1)C1CC1 | O=c1[nH]nc(C2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | O=c1[nH]nc(C2CC2)[nH]1 | 125.131 | 31.1834 | -0.0246 | 2 | 2 |
125,592 | 3.05272 | 1.44252 | 0.99153 | 1.6253 | 76.18 | -0.241 | -0.0697 | 0.1713 | 1,158.7797 | 0.12456 | -434.118983 | -434.110618 | -434.109674 | -434.152004 | 30.636 | CC1=NNC(=O)C(C)=N1 | Cc1n[nH]c(=O)c(C)n1 | false | CC1CCC(C)C(C)C1 | O=c1cncn[nH]1 | 125.131 | 32.1267 | -0.21826 | 3 | 1 |
12,910 | 3.13757 | 1.65885 | 1.33899 | 3.5316 | 73.59 | -0.2343 | -0.0173 | 0.217 | 981.1777 | 0.15326 | -347.790019 | -347.782189 | -347.781245 | -347.822064 | 29.553 | CC12CCC1C2C=O | CC12CCC1C2C=O | true | CCC1C2CCC12C | C1CC2CC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
53,110 | 2.39382 | 1.10012 | 0.82551 | 3.6661 | 82.69 | -0.2329 | 0.032 | 0.265 | 1,428.0091 | 0.1457 | -401.954142 | -401.944131 | -401.943187 | -401.991583 | 34.64 | CC#CC1C(C)NC1=O | CC#CC1C(=O)NC1C | false | CCCC1C(C)CC1C | O=C1CCN1 | 123.155 | 34.5447 | 0.1442 | 1 | 1 |
60,681 | 2.06868 | 1.5962 | 1.1302 | 2.091 | 62.81 | -0.2937 | -0.0731 | 0.2207 | 1,073.7817 | 0.097947 | -473.801385 | -473.792671 | -473.791727 | -473.835298 | 30.706 | OC(C=O)(C#N)C1CO1 | N#CC(O)(C=O)C1CO1 | false | CCC(C)(CC)C1CC1 | C1CO1 | 127.099 | 26.3668 | -1.16122 | 4 | 1 |
4,621 | 5.58086 | 1.53939 | 1.21633 | 6.8716 | 72.51 | -0.2119 | -0.0104 | 0.2014 | 950.9931 | 0.120997 | -362.717876 | -362.71082 | -362.709876 | -362.749435 | 26.041 | CN1C=CC(=O)C=C1 | Cn1ccc(=O)cc1 | false | CC1CCC(C)CC1 | O=c1cc[nH]cc1 | 109.128 | 31.683 | 0.3853 | 2 | 0 |
93,379 | 3.03293 | 1.51359 | 1.14856 | 3.8352 | 72.7 | -0.2381 | -0.0086 | 0.2295 | 1,076.7553 | 0.148266 | -439.085149 | -439.077175 | -439.076231 | -439.117728 | 30.458 | CC1OCC(=O)N2CC12 | CC1OCC(=O)N2CC12 | true | CC1CCC(C)C2CC12 | O=C1COCC2CN12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
113,312 | 2.54589 | 1.00716 | 0.82883 | 3.7015 | 81.02 | -0.279 | 0.0269 | 0.3059 | 1,460.2775 | 0.169659 | -403.151992 | -403.14184 | -403.140896 | -403.187579 | 36.392 | CCC1CC1(CO)C#N | CCC1CC1(C#N)CO | false | CCC1CC1(CC)CC | C1CC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
123,964 | 3.86137 | 1.64405 | 1.16337 | 5.5135 | 68.57 | -0.2149 | -0.0094 | 0.2054 | 959.1923 | 0.105275 | -429.048502 | -429.041905 | -429.040961 | -429.079567 | 25.425 | C1N=CNC2=C1N=NN2 | C1=NCc2nn[nH]c2N1 | false | C1CCC2CCCC2C1 | C1=NCc2nn[nH]c2N1 | 123.119 | 32.2014 | -0.2415 | 4 | 2 |
87,134 | 2.10486 | 1.58353 | 1.35535 | 1.8826 | 70.51 | -0.2285 | 0.0659 | 0.2945 | 1,069.5307 | 0.156154 | -460.118028 | -460.108601 | -460.107657 | -460.151735 | 36.105 | CC1(CO1)C1(O)CC1O | CC1(C2(O)CC2O)CO1 | false | CC1CC1(C)C1(C)CC1 | C1CC1C1CO1 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
88,363 | 2.18667 | 1.38456 | 1.13102 | 5.0792 | 79.14 | -0.2699 | 0.0452 | 0.3151 | 1,192.1462 | 0.168949 | -403.145788 | -403.135832 | -403.134888 | -403.180409 | 37.199 | CC(C)(C#N)C1CC1O | CC(C)(C#N)C1CC1O | true | CCC(C)(C)C1CC1C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
95,346 | 2.92217 | 1.33214 | 1.06388 | 1.2773 | 84.84 | -0.2364 | 0.0799 | 0.3163 | 1,232.5749 | 0.208345 | -388.294924 | -388.286653 | -388.285709 | -388.327377 | 33.457 | CC1COC2CCC2C1 | CC1COC2CCC2C1 | true | CC1CCC2CCC2C1 | C1COC2CCC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
91,527 | 2.69121 | 1.43231 | 1.13138 | 1.8216 | 69.27 | -0.244 | 0.0071 | 0.2511 | 1,094.7197 | 0.136706 | -455.134974 | -455.126488 | -455.125544 | -455.168438 | 32.105 | NC(=O)C12NC1CC2O | NC(=O)C12NC1CC2O | true | CC(C)C12CC1CC2C | C1CC2NC12 | 128.131 | 29.4729 | -2.0531 | 3 | 3 |
30,194 | 4.73808 | 1.12421 | 0.94617 | 2.7827 | 80.99 | -0.1788 | 0.0359 | 0.2146 | 1,247.9259 | 0.149488 | -398.138312 | -398.130063 | -398.129118 | -398.171011 | 31.54 | CC1CC2=NC(N)=CN12 | CC1Cc2nc(N)cn21 | false | CC1CC2CC(C)C2C1 | c1cn2c(n1)CC2 | 123.159 | 35.0544 | 0.5824 | 3 | 1 |
101,883 | 3.80622 | 0.57359 | 0.52023 | 4.3468 | 76.46 | -0.2666 | 0.0366 | 0.3031 | 2,040.7423 | 0.169086 | -440.295608 | -440.284911 | -440.283967 | -440.332535 | 37.395 | OCC(O)CCCC#N | N#CCCCC(O)CO | false | CCCCCC(C)CC | 129.159 | 32.5566 | 0.03348 | 3 | 2 | |
64,992 | 3.7301 | 1.01748 | 0.84902 | 1.4769 | 69.18 | -0.2773 | -0.0386 | 0.2387 | 1,326.461 | 0.121612 | -475.030077 | -475.020936 | -475.019992 | -475.065045 | 31.976 | CC1(CO1)C(=O)OC=N | CC1(C(=O)OC=N)CO1 | false | CCCC(C)C1(C)CC1 | C1CO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
21,594 | 3.40701 | 1.9385 | 1.23723 | 6.0143 | 64.1 | -0.2175 | -0.0423 | 0.1752 | 896.124 | 0.097225 | -394.80017 | -394.793025 | -394.792081 | -394.831579 | 25.982 | NC1=CNN=C1C=O | Nc1c[nH]nc1C=O | false | CCC1CCCC1C | c1cn[nH]c1 | 111.104 | 28.3876 | -0.1956 | 3 | 2 |
119,548 | 3.48556 | 1.03387 | 0.88669 | 3.0142 | 73.77 | -0.2444 | 0.0108 | 0.2552 | 1,333.3495 | 0.146992 | -439.063197 | -439.054372 | -439.053428 | -439.09747 | 31.888 | COCC12CC1NC2=O | COCC12CC1NC2=O | true | CCCC12CC1CC2C | O=C1NC2CC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
130,533 | 4.06848 | 1.84732 | 1.27046 | 0.99 | 63.61 | -0.292 | -0.1453 | 0.1467 | 842.9842 | 0.054861 | -463.692568 | -463.686733 | -463.685789 | -463.722753 | 21.938 | O1N=NC2=NC=NC2=N1 | c1nc2nnonc-2n1 | false | C1CCC2CCCC2C1 | c1nc2nnonc-2n1 | 123.075 | 24.305 | -0.6406 | 6 | 0 |
59,473 | 3.02936 | 1.01537 | 0.83758 | 0.5934 | 87.65 | -0.2211 | 0.0757 | 0.2968 | 1,464.9312 | 0.205054 | -384.414656 | -384.404748 | -384.403803 | -384.449708 | 37.124 | CC(C)N1CC1C1CN1 | CC(C)N1CC1C1CN1 | true | CC(C)C1CC1C1CC1 | C1NC1C1CN1 | 126.203 | 37.4207 | 0.0508 | 2 | 1 |
127,975 | 4.89802 | 1.08065 | 0.89513 | 0.9103 | 79.65 | -0.2465 | -0.086 | 0.1606 | 1,281.6552 | 0.122776 | -434.045159 | -434.036481 | -434.035536 | -434.079089 | 30.796 | CN=C1ON=C(C)N=C1 | CN=c1cnc(C)no1 | false | CCC1CCC(C)CC1 | N=c1cncno1 | 125.131 | 30.522 | -0.09148 | 4 | 0 |
10,494 | 3.41689 | 1.4742 | 1.20613 | 4.0261 | 60.96 | -0.2796 | 0.0215 | 0.3012 | 990.6013 | 0.117792 | -399.785742 | -399.777664 | -399.77672 | -399.818677 | 28.884 | OCC1(CC#N)CO1 | N#CCC1(CO)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 113.116 | 25.9988 | -0.33862 | 3 | 1 |
77,626 | 2.1823 | 1.42391 | 1.26786 | 0.9294 | 84.21 | -0.2268 | 0.0334 | 0.2602 | 1,144.4364 | 0.156553 | -385.827558 | -385.818198 | -385.817254 | -385.861137 | 35.377 | CC1C2(C)OCC12C#C | C#CC12COC1(C)C2C | false | CCC12CCC1(C)C2C | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
125,444 | 3.06792 | 1.46726 | 0.99955 | 1.9782 | 78.67 | -0.1956 | -0.0549 | 0.1407 | 1,138.3102 | 0.126011 | -430.268422 | -430.260148 | -430.259204 | -430.301038 | 31.661 | CC1=NC(N)=NNC1=N | Cc1nc(N)n[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 125.135 | 31.3868 | -0.82521 | 4 | 3 |
58,665 | 1.89147 | 1.52221 | 1.18135 | 1.3018 | 82.41 | -0.2349 | 0.0349 | 0.2698 | 1,190.4355 | 0.167289 | -403.079396 | -403.069112 | -403.068168 | -403.114105 | 38.325 | CC(O)C1(CN1C)C#C | C#CC1(C(C)O)CN1C | false | CCC1(C(C)C)CC1C | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
37,347 | 2.97792 | 1.84863 | 1.56945 | 1.8635 | 77.38 | -0.2407 | 0.0159 | 0.2566 | 915.572 | 0.163284 | -385.894236 | -385.887841 | -385.886897 | -385.924544 | 27.621 | C1C2CC=CC1C1OC21 | C1=CC2CC(C1)C1OC21 | false | C1CC2CC(C1)C1CC21 | C1=CC2CC(C1)C1OC21 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
98,343 | 3.53632 | 0.91934 | 0.81704 | 2.1775 | 76.06 | -0.2452 | 0.0369 | 0.282 | 1,441.4073 | 0.144704 | -439.082994 | -439.072366 | -439.071422 | -439.120183 | 35.878 | COC(=O)N(C)CC#C | C#CCN(C)C(=O)OC | false | CCCC(C)C(C)CC | 127.143 | 33.868 | 0.3178 | 2 | 0 | |
64,366 | 2.04663 | 1.79233 | 1.33497 | 2.2641 | 80.65 | -0.2432 | 0.0656 | 0.3089 | 1,090.9832 | 0.194515 | -404.329414 | -404.320403 | -404.319459 | -404.362721 | 35.281 | CC1(C)COCC11CN1 | CC1(C)COCC12CN2 | false | CC1(C)CCCC12CC2 | C1CC2(CN2)CO1 | 127.187 | 35.3337 | 0.3848 | 2 | 1 |
32,656 | 1.81353 | 1.71839 | 0.99348 | 2.0205 | 90.06 | -0.1908 | 0.0469 | 0.2377 | 1,286.1535 | 0.194917 | -367.259252 | -367.249673 | -367.248729 | -367.293945 | 35.747 | CCN1C=CC=C1CC | CCc1cccn1CC | false | CCC1CCCC1CC | c1cc[nH]c1 | 123.199 | 39.484 | 2.0704 | 1 | 0 |
25,517 | 5.51306 | 1.01086 | 0.8596 | 3.2807 | 69.53 | -0.2676 | -0.0683 | 0.1993 | 1,230.0528 | 0.090493 | -452.811916 | -452.804775 | -452.803831 | -452.844391 | 25.324 | O=COC1=CN=CC=N1 | O=COc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 124.099 | 28.724 | 0.0118 | 4 | 0 |
107,427 | 3.07522 | 1.3898 | 1.17289 | 3.2419 | 77.97 | -0.2333 | 0.0684 | 0.3017 | 1,132.6984 | 0.171717 | -403.112179 | -403.104135 | -403.103191 | -403.144624 | 31.784 | CCC12NC1CC1OC21 | CCC12NC1CC1OC12 | false | CCC12CC1CC1CC12 | C1C2NC2C2OC12 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
116,879 | 3.33639 | 0.59806 | 0.5293 | 2.6266 | 79.52 | -0.2577 | 0.0106 | 0.2683 | 2,016.4491 | 0.132101 | -421.742363 | -421.731601 | -421.730657 | -421.780653 | 36.855 | OCCC#CC(O)C#C | C#CC(O)C#CCCO | false | CCCCCC(C)CC | 124.139 | 34.3186 | -0.6337 | 2 | 2 | |
83,120 | 2.22106 | 1.7351 | 1.44544 | 1.1396 | 71.33 | -0.234 | 0.0241 | 0.2581 | 1,000.7585 | 0.147907 | -439.075285 | -439.066969 | -439.066025 | -439.107889 | 31.764 | CC1C2OC=NCC12O | CC1C2OC=NCC12O | true | CC1C2CCCCC12C | C1=NCC2CC2O1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
74,458 | 3.27308 | 1.25223 | 1.05679 | 3.0461 | 82.24 | -0.2251 | -0.0253 | 0.1998 | 1,187.1985 | 0.158879 | -385.874385 | -385.866169 | -385.865224 | -385.907278 | 31.605 | CC1=CC2(CC1C2)C=O | CC1=CC2(C=O)CC1C2 | false | CCC12CC(C)C(C1)C2 | C1=CC2CC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
31,510 | 3.07919 | 1.0856 | 0.85361 | 1.3242 | 85.22 | -0.1793 | 0.0334 | 0.2128 | 1,416.0764 | 0.170339 | -403.19099 | -403.181084 | -403.18014 | -403.22612 | 35.946 | CCC1=CC(N)=C(C)O1 | CCc1cc(N)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 125.171 | 37.2354 | 1.73262 | 2 | 1 |
97,114 | 2.69282 | 1.25875 | 0.87652 | 3.4607 | 82.89 | -0.2384 | -0.0104 | 0.228 | 1,325.5073 | 0.157816 | -419.241735 | -419.231903 | -419.230959 | -419.277214 | 34.204 | CN=C1CCN1C(C)=O | CN=C1CCN1C(C)=O | true | CCC1CCC1C(C)C | N=C1CCN1 | 126.159 | 35.363 | 0.2669 | 2 | 0 |
6,880 | 2.91075 | 1.64728 | 1.45153 | 1.0407 | 79.14 | -0.2196 | 0.0362 | 0.2557 | 992.0557 | 0.161925 | -327.870932 | -327.861469 | -327.860525 | -327.904183 | 35.067 | CN1C(C#C)C1(C)C | C#CC1N(C)C1(C)C | false | CCC1C(C)C1(C)C | C1CN1 | 109.172 | 34.463 | 0.7122 | 1 | 0 |
130,970 | 6.63154 | 0.71337 | 0.66981 | 1.1906 | 72.75 | -0.2214 | -0.0396 | 0.1818 | 1,588.7912 | 0.125183 | -434.07604 | -434.06751 | -434.066566 | -434.111253 | 29.812 | O=CCNC1=CC=NN1 | O=CCNc1ccn[nH]1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 125.131 | 33.1414 | 0.0205 | 3 | 2 |
119,751 | 4.54103 | 0.74321 | 0.67794 | 4.2668 | 88.52 | -0.2297 | -0.036 | 0.1938 | 1,709.3397 | 0.182444 | -387.145345 | -387.135875 | -387.134931 | -387.180799 | 34.378 | CCCC1=CC(=O)CC1 | CCCC1=CC(=O)CC1 | true | CCCC1CCC(C)C1 | O=C1C=CCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
29,163 | 3.23319 | 1.39825 | 0.97746 | 4.3106 | 70.2 | -0.2043 | -0.0459 | 0.1584 | 1,114.2439 | 0.102088 | -473.879899 | -473.872359 | -473.871414 | -473.911689 | 29.226 | NC1=COC(=O)C(O)=C1 | Nc1coc(=O)c(O)c1 | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 127.099 | 31.0552 | -0.0724 | 4 | 2 |
92,513 | 2.87032 | 1.51951 | 1.11467 | 3.6802 | 79.28 | -0.2362 | 0.0209 | 0.2572 | 1,134.9859 | 0.173029 | -403.182564 | -403.174401 | -403.173456 | -403.215387 | 31.251 | CC1CC2CCN2C1=O | CC1CC2CCN2C1=O | true | CC1CC2CCC2C1C | O=C1CCC2CCN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
40,675 | 3.69694 | 1.044 | 0.94996 | 1.1247 | 80.98 | -0.218 | 0.0724 | 0.2904 | 1,313.3317 | 0.170385 | -403.073221 | -403.064684 | -403.06374 | -403.107114 | 32.137 | C1CN1C1CC11CCO1 | C1CC2(CC2N2CC2)O1 | false | C1CC2(C1)CC2C1CC1 | C1CC2(CC2N2CC2)O1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
39,983 | 3.68189 | 1.58521 | 1.43067 | 1.1249 | 70.24 | -0.2343 | 0.065 | 0.2993 | 935.0887 | 0.137224 | -421.764224 | -421.757664 | -421.75672 | -421.795085 | 26.993 | C1OC11CC2C3OC1C23 | C1OC12CC1C3OC2C13 | false | C1C2C3CC4(CC4)C1C23 | C1OC12CC1C3OC2C13 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
30,496 | 3.83657 | 1.22347 | 0.93303 | 3.2628 | 74.85 | -0.2233 | -0.0476 | 0.1757 | 1,196.2677 | 0.112866 | -453.983424 | -453.975382 | -453.974438 | -454.016665 | 29.275 | CN=C1OC=CC(O)=N1 | CN=c1nc(O)cco1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 126.115 | 29.6548 | -0.0893 | 4 | 1 |
114,306 | 2.37756 | 1.48783 | 1.10892 | 4.7461 | 68.78 | -0.2651 | 0.019 | 0.2841 | 1,098.1678 | 0.124155 | -437.841685 | -437.833507 | -437.832563 | -437.874897 | 30.112 | OCC1OC2C(C#N)C12 | N#CC1C2OC(CO)C12 | false | CCC1CC2C(CC)C12 | C1OC2CC12 | 125.127 | 28.3398 | -0.48432 | 3 | 1 |
99,054 | 4.27637 | 0.71756 | 0.69221 | 4.2347 | 73.89 | -0.2641 | -0.0293 | 0.2348 | 1,660.0844 | 0.14435 | -439.115522 | -439.105137 | -439.104193 | -439.152247 | 35.773 | CCC(=O)CC(O)C#N | CCC(=O)CC(O)C#N | true | CCC(C)CC(C)CC | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
44,242 | 3.01769 | 1.55165 | 1.25678 | 1.7118 | 66.93 | -0.2386 | -0.0456 | 0.193 | 984.0159 | 0.113634 | -453.941123 | -453.933824 | -453.93288 | -453.973237 | 27.65 | N=C1NC2C1OCC2=O | N=C1NC2C(=O)COC12 | false | CC1CC2C(C)CCC12 | N=C1NC2C(=O)COC12 | 126.115 | 29.3974 | -1.09663 | 3 | 2 |
28,162 | 5.25528 | 1.2961 | 1.04646 | 2.9775 | 74.6 | -0.195 | 0.0216 | 0.2166 | 1,091.4124 | 0.115029 | -416.84725 | -416.840071 | -416.839127 | -416.878757 | 27.442 | CC1=CC2=C(NC=N2)O1 | Cc1cc2nc[nH]c2o1 | false | CC1CC2CCCC2C1 | c1nc2ccoc2[nH]1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
52,384 | 4.65486 | 0.64056 | 0.59291 | 1.4493 | 68.91 | -0.2571 | -0.0859 | 0.1713 | 1,767.7916 | 0.121571 | -475.063848 | -475.05405 | -475.053106 | -475.10134 | 32.355 | O=CCCNC(=O)C=O | O=CCCNC(=O)C=O | true | CCCCCC(C)CC | 129.115 | 29.7547 | -1.1095 | 3 | 1 | |
123,678 | 4.28142 | 1.63158 | 1.42109 | 4.3637 | 62.82 | -0.2821 | -0.0448 | 0.2372 | 862.979 | 0.091331 | -452.636446 | -452.630801 | -452.629857 | -452.666417 | 22.916 | C1C2OC1C1=NON=C21 | C1C2OC1c1nonc12 | false | C1CC2C3CC(C3)C2C1 | C1C2OC1c1nonc12 | 124.099 | 25.482 | 0.5857 | 4 | 0 |
28,305 | 4.9503 | 1.22851 | 0.99645 | 1.6211 | 89.46 | -0.1813 | -0.0083 | 0.1729 | 1,188.6818 | 0.149938 | -364.866113 | -364.858497 | -364.857553 | -364.898178 | 29.656 | CC1=CN2CC=CC2=C1 | Cc1cc2n(c1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2cccn2C1 | 119.167 | 38.203 | 1.82332 | 1 | 0 |
90,364 | 2.4357 | 1.41536 | 1.21459 | 3.4982 | 75.45 | -0.2377 | -0.0183 | 0.2194 | 1,118.9862 | 0.157346 | -423.020935 | -423.012109 | -423.011165 | -423.054387 | 33.817 | CC1CC2C(=O)CC12O | CC1CC2C(=O)CC12O | true | CC1CC2(C)C(C)CC12 | O=C1CC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
68,754 | 2.37447 | 1.72854 | 1.23891 | 2.7053 | 76.41 | -0.237 | -0.019 | 0.218 | 1,062.7909 | 0.15856 | -423.055427 | -423.046796 | -423.045852 | -423.088218 | 33.499 | CC12CC1(O)C(=O)CC2 | CC12CCC(=O)C1(O)C2 | false | CC1CCC2(C)CC12C | O=C1CCC2CC12 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
110,855 | 2.19948 | 1.28059 | 1.08668 | 2.0328 | 78.96 | -0.2326 | 0.0712 | 0.3038 | 1,257.2793 | 0.180785 | -424.18271 | -424.172986 | -424.172042 | -424.217018 | 36.245 | CC1OC2C(CO)C12C | CC1OC2C(CO)C12C | true | CCC1C2CC(C)C12C | C1OC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
37,918 | 3.23895 | 1.76172 | 1.33112 | 2.2146 | 76.7 | -0.2409 | 0.0331 | 0.274 | 965.56 | 0.151351 | -401.902911 | -401.896385 | -401.895441 | -401.933803 | 26.774 | C1C2C3CN=COC2C13 | C1=NCC2C3CC2C3O1 | false | C1CCC2C3CC2C3C1 | C1=NCC2C3CC2C3O1 | 123.155 | 33.319 | 0.6794 | 2 | 0 |
44,464 | 3.89653 | 1.3514 | 1.22187 | 2.5489 | 79.7 | -0.2401 | -0.0168 | 0.2233 | 1,056.911 | 0.161235 | -385.855544 | -385.848669 | -385.847724 | -385.886788 | 28.888 | O=C1CC2C3CC2(C3)C1 | O=C1CC2C3CC2(C1)C3 | false | CC1CC2C3CC2(C1)C3 | O=C1CC2C3CC2(C1)C3 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
23,196 | 3.31825 | 1.17583 | 0.94257 | 2.4473 | 72.49 | -0.2445 | -0.0451 | 0.1994 | 1,191.6576 | 0.111257 | -453.859795 | -453.851649 | -453.850705 | -453.892684 | 30.066 | ON=C1CC2NC12C=O | O=CC12NC1CC2=NO | false | CCC1CC2CC12CC | N=C1CC2NC12 | 126.115 | 29.5572 | -0.8702 | 4 | 2 |
91,715 | 2.62247 | 1.54445 | 1.45223 | 2.4347 | 77.3 | -0.2151 | -0.012 | 0.2031 | 1,026.6555 | 0.173748 | -403.169223 | -403.161718 | -403.160774 | -403.201011 | 30.56 | CC1CC2CN1CC2=O | CC1CC2CN1CC2=O | true | CC1CC2CC1CC2C | O=C1CN2CCC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
121,817 | 2.75926 | 0.74392 | 0.6787 | 1.2941 | 82.75 | -0.2477 | -0.0184 | 0.2292 | 1,752.5812 | 0.202025 | -425.438926 | -425.427495 | -425.426551 | -425.476121 | 40.571 | CC(C)(CCCO)C=O | CC(C)(C=O)CCCO | false | CCCCC(C)(C)CC | 130.187 | 36.1648 | 0.984 | 2 | 1 | |
93,627 | 2.02871 | 1.6652 | 1.36101 | 4.9942 | 71.41 | -0.2765 | 0.0237 | 0.3002 | 1,050.9625 | 0.147271 | -439.097291 | -439.088226 | -439.087282 | -439.13124 | 32.885 | CC1C(O)COC1C#N | CC1C(O)COC1C#N | true | CCC1CCC(C)C1C | C1CCOC1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
89,436 | 2.86507 | 1.63419 | 1.4061 | 1.6159 | 80.69 | -0.2197 | 0.0872 | 0.3069 | 1,038.1954 | 0.183037 | -387.071871 | -387.063868 | -387.062923 | -387.103748 | 32.694 | CC1CC2(C)OC3C1C23 | CC1CC2(C)OC3C1C32 | false | CC1CC2(C)CC3C1C32 | C1CC2C3OC1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
8,310 | 5.7263 | 0.82071 | 0.78731 | 0.1512 | 86.47 | -0.2783 | 0.0886 | 0.3669 | 1,589.0682 | 0.223117 | -314.277017 | -314.267421 | -314.266476 | -314.311639 | 35.638 | CCCC1CC(C)C1 | CCCC1CC(C)C1 | true | CCCC1CC(C)C1 | C1CCC1 | 112.216 | 36.796 | 2.8326 | 0 | 0 |
112,986 | 3.51532 | 1.02527 | 0.84528 | 4.4173 | 79.88 | -0.2543 | -0.0259 | 0.2285 | 1,381.8799 | 0.159215 | -419.236238 | -419.226974 | -419.226029 | -419.270821 | 33.11 | CCC1CN(C=O)C1=N | CCC1CN(C=O)C1=N | true | CCC1CC(CC)C1C | N=C1CCN1 | 126.159 | 34.2777 | 0.46187 | 2 | 1 |
104,391 | 2.11922 | 1.36423 | 1.06576 | 1.3561 | 87.9 | -0.2625 | 0.0713 | 0.3338 | 1,296.6889 | 0.229078 | -389.509859 | -389.499717 | -389.498772 | -389.544663 | 39.266 | CC1CCCC1(C)CO | CC1CCCC1(C)CO | true | CCC1(C)CCCC1C | C1CCCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
133,866 | 2.90067 | 2.05927 | 1.45675 | 2.3806 | 84.17 | -0.1575 | -0.0752 | 0.0823 | 892.5613 | 0.135006 | -421.679014 | -421.672181 | -421.671237 | -421.709861 | 28.307 | C1C2OC3CC4OC1C234 | C1C2OC3CC4OC1C234 | true | C1C2CC3CC4CC1C234 | C1C2OC3CC4OC1C234 | 124.139 | 28.989 | 0.315 | 2 | 0 |
36,638 | 5.72172 | 0.71363 | 0.70069 | 1.3248 | 81.81 | -0.2381 | 0.0512 | 0.2893 | 1,616.2161 | 0.15796 | -385.780633 | -385.772039 | -385.771095 | -385.814774 | 32.501 | C#CCCC1C2CC1O2 | C#CCCC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
121,095 | 3.47829 | 0.8208 | 0.69829 | 0.9068 | 90.52 | -0.2247 | 0.0339 | 0.2586 | 1,705.6479 | 0.205138 | -388.303566 | -388.293514 | -388.29257 | -388.339097 | 36.524 | COCC1CCC(C)=C1 | COCC1C=C(C)CC1 | false | CCCC1CCC(C)C1 | C1=CCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
59,987 | 3.28583 | 0.80216 | 0.75324 | 4.2378 | 78.95 | -0.2424 | 0.0536 | 0.296 | 1,643.6548 | 0.203169 | -462.570385 | -462.559403 | -462.558459 | -462.606248 | 40.954 | CC(O)CC(O)C(C)O | CC(O)CC(O)C(C)O | true | CC(C)CC(C)C(C)C | 134.175 | 33.9854 | -0.501 | 3 | 3 | |
24,787 | 2.69911 | 2.05402 | 1.18398 | 5.2951 | 69.5 | -0.2593 | -0.0551 | 0.2043 | 958.3385 | 0.104227 | -432.916634 | -432.910013 | -432.909069 | -432.947927 | 24.83 | O=C1N=CN=C2CCN12 | O=c1ncnc2n1CC2 | false | CC1CCCC2CCC12 | O=c1ncnc2n1CC2 | 123.115 | 29.996 | -0.8056 | 4 | 0 |
28,221 | 4.99192 | 1.27268 | 1.03144 | 3.4589 | 69.18 | -0.1764 | 0.0249 | 0.2012 | 1,108.0517 | 0.114027 | -453.94481 | -453.937207 | -453.936263 | -453.977002 | 27.964 | CC1=NC2=C(N1)OCO2 | Cc1nc2c([nH]1)OCO2 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)OCO2 | 126.115 | 29.4477 | 0.44682 | 3 | 1 |
28,976 | 3.04594 | 1.56156 | 1.03291 | 5.6998 | 80.04 | -0.2322 | -0.0574 | 0.1748 | 1,066.7053 | 0.103772 | -395.806096 | -395.798723 | -395.797779 | -395.837809 | 28.215 | NC1=CC=CN=C1C#N | N#Cc1ncccc1N | false | CCC1CCCCC1C | c1ccncc1 | 119.127 | 33.3644 | 0.53548 | 3 | 1 |
103,502 | 2.68313 | 1.38867 | 1.19853 | 1.0116 | 71.01 | -0.2394 | 0.0621 | 0.3015 | 1,103.0034 | 0.159531 | -460.138921 | -460.130361 | -460.129416 | -460.171897 | 32.836 | OCC1(O)C2COCC12 | OCC1(O)C2COCC21 | false | CCC1(C)C2CCCC21 | C1OCC2CC12 | 130.143 | 29.8346 | -1.014 | 3 | 2 |
12,957 | 2.72939 | 2.21868 | 1.73842 | 1.0848 | 59.57 | -0.2414 | 0.0081 | 0.2495 | 794.4322 | 0.106909 | -415.80734 | -415.799939 | -415.798995 | -415.838734 | 27.923 | OC1C2NC(=N)C12O | N=C1NC2C(O)C12O | false | CC1CC2C(C)C12C | N=C1NC2CC12 | 114.104 | 25.607 | -1.95893 | 3 | 4 |
28,163 | 5.21492 | 1.29393 | 1.04344 | 1.2829 | 74.19 | -0.1993 | 0.0206 | 0.2199 | 1,097.6239 | 0.114147 | -420.660546 | -420.653498 | -420.652554 | -420.691975 | 27.145 | CC1=CC2=C(OC=C2)O1 | Cc1cc2ccoc2o1 | false | CC1CC2CCCC2C1 | c1cc2ccoc2o1 | 122.123 | 33.217 | 2.33422 | 2 | 0 |
84,110 | 2.53995 | 1.46591 | 1.11395 | 1.7089 | 84.39 | -0.2314 | 0.0115 | 0.243 | 1,201.3622 | 0.180938 | -387.099724 | -387.09043 | -387.089486 | -387.133117 | 35.546 | CC1C=C(C)C2OC12C | CC1=CC(C)C2(C)OC12 | false | CC1CC(C)C2(C)CC12 | C1=CC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
43,871 | 4.9376 | 1.12083 | 1.07161 | 2.3164 | 70.19 | -0.2591 | 0.0234 | 0.2826 | 1,122.4748 | 0.123977 | -437.840709 | -437.833447 | -437.832503 | -437.872687 | 28.249 | N=C1CC2(CC3OC23)O1 | N=C1CC2(CC3OC32)O1 | false | CC1CC2(C1)CC1CC12 | N=C1CC2(CC3OC32)O1 | 125.127 | 29.4377 | 0.29387 | 3 | 1 |
64,356 | 1.79001 | 1.74157 | 1.4263 | 1.6695 | 86.95 | -0.2376 | 0.0667 | 0.3043 | 1,151.5753 | 0.227834 | -389.506351 | -389.496081 | -389.495137 | -389.540639 | 39.97 | CC1(C)COCC1(C)C | CC1(C)COCC1(C)C | true | CC1(C)CCCC1(C)C | C1CCOC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
121,748 | 5.06631 | 0.54821 | 0.53568 | 2.5953 | 82 | -0.2424 | 0.0338 | 0.2762 | 2,170.3502 | 0.191917 | -441.513439 | -441.502013 | -441.501069 | -441.552946 | 38.523 | CCNC(=O)CCOC | CCNC(=O)CCOC | true | CCCCC(C)CCC | 131.175 | 35.1767 | 0.159 | 2 | 1 | |
33,730 | 3.37172 | 1.54253 | 1.31102 | 3.1758 | 74.64 | -0.2369 | 0.0218 | 0.2586 | 975.2025 | 0.124881 | -400.635554 | -400.6287 | -400.627756 | -400.66657 | 28.318 | C#CC12CC(N1)C1OC21 | C#CC12CC(N1)C1OC12 | false | CCC12CC(C1)C1CC12 | C1C2NC1C1OC21 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
110,068 | 1.6058 | 1.38928 | 0.94429 | 3.5036 | 88.44 | -0.2392 | -0.0157 | 0.2235 | 1,410.9989 | 0.2029 | -388.302926 | -388.292169 | -388.291225 | -388.338632 | 39.362 | CCC1C(C=O)C1(C)C | CCC1C(C=O)C1(C)C | true | CCC1C(CC)C1(C)C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
63,315 | 2.57358 | 1.61276 | 1.31431 | 3.5645 | 73.3 | -0.2613 | 0.0057 | 0.267 | 1,039.5239 | 0.146772 | -439.093134 | -439.084867 | -439.083923 | -439.125571 | 32.073 | CC1(C)OC(=N)C2OC12 | CC1(C)OC(=N)C2OC21 | false | CC1CC(C)(C)C2CC12 | N=C1OCC2OC12 | 127.143 | 31.5517 | 0.53987 | 3 | 1 |
37,742 | 3.28761 | 1.94757 | 1.47854 | 1.7275 | 78.01 | -0.2061 | 0.0733 | 0.2794 | 915.117 | 0.16285 | -381.956111 | -381.949765 | -381.948821 | -381.986393 | 27.386 | C1CN2C3C4NC3(C1)C24 | C1CN2C3C4NC3(C1)C42 | false | C1CC2C3C4CC3(C1)C24 | C1CN2C3C4NC3(C1)C42 | 122.171 | 33.1707 | -0.4428 | 2 | 1 |
100,976 | 2.42045 | 1.05231 | 0.98423 | 2.0289 | 82.16 | -0.2508 | 0.0638 | 0.3146 | 1,405.9995 | 0.203058 | -425.417973 | -425.407193 | -425.406249 | -425.453484 | 40.384 | CCC(O)C1(O)CC1C | CCC(O)C1(O)CC1C | true | CCC(C)C1(C)CC1C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
28,364 | 3.23314 | 1.43309 | 0.99904 | 2.0095 | 73.57 | -0.2235 | -0.0378 | 0.1857 | 1,122.3309 | 0.113626 | -454.002301 | -453.994524 | -453.993579 | -454.034599 | 29.291 | CC1=CN=C(O)OC1=N | Cc1cnc(O)oc1=N | false | CC1CCC(C)C(C)C1 | N=c1ccnco1 | 126.115 | 28.7595 | 0.16809 | 4 | 2 |
33,370 | 5.4463 | 0.61131 | 0.56621 | 1.3099 | 98.37 | -0.239 | -0.0087 | 0.2303 | 1,930.0672 | 0.157966 | -348.694846 | -348.685469 | -348.684525 | -348.729994 | 34.54 | C#CC#CCC1CCC1 | C#CC#CCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
65,059 | 2.18654 | 1.7569 | 1.1488 | 5.6575 | 76.1 | -0.2558 | 0.027 | 0.2827 | 1,087.7727 | 0.148189 | -398.091447 | -398.082658 | -398.081714 | -398.124808 | 33.548 | NC1(CC1)C1(CN1)C#N | N#CC1(C2(N)CC2)CN1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CN1 | 123.159 | 32.4991 | -0.65672 | 3 | 2 |
69,318 | 2.82344 | 1.35976 | 1.27794 | 1.2021 | 77.89 | -0.2467 | 0.0728 | 0.3194 | 1,120.1122 | 0.181013 | -424.225502 | -424.216411 | -424.215466 | -424.258335 | 36.061 | CC1(C)OCC2(O)CC12 | CC1(C)OCC2(O)CC21 | false | CC1(C)CCC2(C)CC12 | C1OCC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
100,479 | 4.06291 | 0.62347 | 0.57018 | 1.7548 | 83.97 | -0.2505 | 0.0179 | 0.2684 | 1,965.5625 | 0.155987 | -422.955842 | -422.945496 | -422.944552 | -422.993201 | 35.471 | COC(C)C#CC1CO1 | COC(C)C#CC1CO1 | true | CCC(C)CCC1CC1 | C1CO1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
74,966 | 2.50331 | 1.6263 | 1.44001 | 1.8711 | 77.62 | -0.2127 | -0.0007 | 0.2119 | 1,011.888 | 0.149652 | -401.961319 | -401.95369 | -401.952746 | -401.993249 | 29.895 | CC1=CC2CNC1C2=O | CC1=CC2CNC1C2=O | true | CC1CC2CCC1C2C | O=C1C2C=CC1NC2 | 123.155 | 34.0447 | 0.1034 | 2 | 1 |
54,013 | 2.18202 | 1.58329 | 0.97878 | 2.0238 | 73.5 | -0.2473 | -0.0305 | 0.2169 | 1,186.4647 | 0.136245 | -451.360697 | -451.351654 | -451.35071 | -451.394929 | 33.474 | CC(=N)N(C=O)C(N)=N | CC(=N)N(C=O)C(=N)N | false | CCC(C(C)C)C(C)C | 128.135 | 33.2178 | -0.66456 | 3 | 3 | |
106,152 | 2.51615 | 1.59657 | 1.25469 | 2.2787 | 75.79 | -0.2278 | 0.0846 | 0.3124 | 1,087.4214 | 0.157744 | -422.949022 | -422.940462 | -422.939518 | -422.982125 | 32.363 | COC12C3CC1OC23C | COC12C3CC1C2(C)O3 | false | CCC12C3CC1C2(C)C3 | C1C2OC3C1C23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
26,644 | 3.39392 | 1.28008 | 0.93412 | 4.6822 | 72.3 | -0.2126 | -0.007 | 0.2056 | 1,156.4645 | 0.102574 | -432.913234 | -432.904779 | -432.903834 | -432.946329 | 30.846 | NC1=C(O)C(=CN1)C#N | N#Cc1c[nH]c(N)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 123.115 | 31.5849 | 0.17418 | 3 | 3 |
63,555 | 2.57314 | 1.43496 | 1.12712 | 2.597 | 81.39 | -0.2534 | 0.0256 | 0.279 | 1,161.9484 | 0.170022 | -403.144247 | -403.135178 | -403.134234 | -403.177584 | 34.575 | CC1(C)CC11COC1=N | CC1(C)CC12COC2=N | false | CC1CCC12CC2(C)C | N=C1OCC12CC2 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
112,946 | 3.17488 | 1.08053 | 0.95404 | 11.8299 | 76.25 | -0.1751 | 0.0008 | 0.1759 | 1,300.661 | 0.17188 | -440.254682 | -440.245537 | -440.244593 | -440.289984 | 33.315 | CC[NH+]1CC(C1)C([O-])=O | CC[NH+]1CC(C(=O)[O-])C1 | false | CCC1CC(C(C)C)C1 | C1C[NH2+]C1 | 129.159 | 29.7347 | -2.7291 | 2 | 1 |
11,771 | 4.64468 | 1.75381 | 1.59732 | 5.0171 | 65.55 | -0.2639 | 0.0133 | 0.2772 | 818.7848 | 0.120903 | -362.650529 | -362.644294 | -362.64335 | -362.680751 | 24.666 | N#CC12CC(C1)CO2 | N#CC12CC(CO1)C2 | false | CCC12CCC(C1)C2 | C1OC2CC1C2 | 109.128 | 27.02 | 0.68898 | 2 | 0 |
36,739 | 5.30591 | 0.69117 | 0.63834 | 4.5308 | 83.57 | -0.2397 | 0.0255 | 0.2652 | 1,740.975 | 0.184444 | -383.288105 | -383.278761 | -383.277817 | -383.323882 | 33.655 | N#CCNC1CCCC1 | N#CCNC1CCCC1 | true | CCCCC1CCCC1 | C1CCCC1 | 124.187 | 35.8717 | 1.04218 | 2 | 1 |
80,056 | 2.42186 | 1.94806 | 1.45052 | 1.7567 | 82.18 | -0.2075 | 0.0035 | 0.211 | 998.3081 | 0.171869 | -365.983094 | -365.975162 | -365.974218 | -366.014942 | 31.841 | CC1C2C=CC3N2C13C | CC1C2C=CC3N2C13C | true | CC1C2CCC3C2C13C | C1=CC2C3CC1N23 | 121.183 | 36.124 | 1.0174 | 1 | 0 |
98,802 | 3.03383 | 1.17389 | 0.86458 | 1.8908 | 75.22 | -0.2578 | -0.0283 | 0.2294 | 1,328.9902 | 0.146504 | -439.150618 | -439.141271 | -439.140326 | -439.186113 | 32.596 | CCC(=O)N1CCC1=O | CCC(=O)N1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 127.143 | 31.628 | 0.1553 | 2 | 0 |
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