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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
15,038 | 2.66476 | 1.72771 | 1.11647 | 1.4478 | 58.7 | -0.261 | -0.0544 | 0.2066 | 1,003.0681 | 0.103592 | -419.659322 | -419.651028 | -419.650083 | -419.693716 | 27.452 | O=CC(C=O)C1CO1 | O=CC(C=O)C1CO1 | true | CCC(CC)C1CC1 | C1CO1 | 114.1 | 25.358 | -0.6008 | 3 | 0 |
63,062 | 3.17706 | 1.67542 | 1.42335 | 2.2307 | 77.63 | -0.235 | 0.0845 | 0.3195 | 983.0374 | 0.173028 | -403.095475 | -403.088211 | -403.087267 | -403.126581 | 30.738 | CC1(O)C2CC3CN2C13 | CC1(O)C2CC3CN2C31 | false | CC1(C)C2CC3CC2C31 | C1C2CN3C1CC23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
103,731 | 2.16177 | 1.44433 | 1.00441 | 1.9278 | 76.83 | -0.256 | -0.0407 | 0.2153 | 1,232.8503 | 0.167975 | -440.271762 | -440.261404 | -440.260459 | -440.306774 | 37.467 | CC1(CO)NC1(C)C=O | CC1(C=O)NC1(C)CO | false | CCC1(C)CC1(C)CC | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
66,834 | 2.69106 | 1.96922 | 1.48348 | 2.505 | 74.84 | -0.2127 | 0.0703 | 0.2829 | 934.9843 | 0.147864 | -401.852456 | -401.845081 | -401.844137 | -401.883748 | 30.01 | CC12C3C4CN1C4C23O | CC12C3C4CN1C4C32O | false | CC12C3CC4C3C1(C)C42 | C1C2C3C4C2N1C34 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
74,643 | 2.96139 | 1.78297 | 1.29541 | 1.3313 | 80.49 | -0.2129 | 0.0127 | 0.2257 | 1,011.7851 | 0.159212 | -385.840374 | -385.832567 | -385.831622 | -385.87212 | 31.585 | CC1=CC2C3CC2C13O | CC1=CC2C3CC2C13O | true | CC1CC2C3CC2C13C | C1=CC2C3CC2C13 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
89,185 | 2.50273 | 1.40961 | 1.16245 | 1.8168 | 76.38 | -0.1944 | 0.0604 | 0.2548 | 1,159.4485 | 0.1681 | -440.223782 | -440.214241 | -440.213297 | -440.25715 | 36.819 | CN1CC2(O)C1C2(C)O | CN1CC2(O)C1C2(C)O | true | CC1CC2(C)C1C2(C)C | C1NC2CC12 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
127,545 | 3.24792 | 1.46238 | 1.01501 | 1.7097 | 83.25 | -0.1928 | -0.0305 | 0.1623 | 1,126.9456 | 0.125978 | -430.241492 | -430.233099 | -430.232155 | -430.274634 | 31.092 | CN1N=CC(=N)C(N)=N1 | Cn1ncc(=N)c(N)n1 | false | CC1CCC(C)C(C)C1 | N=c1cn[nH]nc1 | 125.135 | 31.2701 | -1.12323 | 5 | 2 |
25,510 | 4.51374 | 1.17509 | 0.93236 | 3.6015 | 74.5 | -0.2487 | -0.0445 | 0.2042 | 1,166.1706 | 0.103803 | -432.94809 | -432.940896 | -432.939952 | -432.980613 | 26.037 | O=CNC1=NC=CC=N1 | O=CNc1ncccn1 | false | CCCC1CCCCC1 | c1cncnc1 | 123.115 | 31.7187 | 0.0449 | 3 | 1 |
23,869 | 2.94785 | 1.73659 | 1.38671 | 1.8383 | 52.2 | -0.2788 | 0.0373 | 0.3162 | 884.9126 | 0.089897 | -492.945028 | -492.936895 | -492.935951 | -492.977842 | 29.079 | CC(C#C)C(F)(F)F | C#CC(C)C(F)(F)F | false | CCC(C)C(C)(C)C | 122.089 | 24.052 | 1.818 | 0 | 0 | |
50,394 | 3.90661 | 0.88985 | 0.74867 | 3.4705 | 78.46 | -0.2554 | -0.0658 | 0.1895 | 1,440.1274 | 0.134948 | -421.863592 | -421.855052 | -421.854108 | -421.89788 | 30.424 | O=CC1CC=C(C1)C=O | O=CC1=CCC(C=O)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 124.139 | 32.935 | 0.7206 | 2 | 0 |
22,707 | 2.41684 | 1.41487 | 1.06749 | 1.0332 | 76.74 | -0.2383 | 0.0323 | 0.2706 | 1,171.5435 | 0.146338 | -438.973209 | -438.964474 | -438.96353 | -439.006727 | 32.616 | COC12CC(C1)C2=NO | COC12CC(C1)C2=NO | true | CCC1C2CC1(CC)C2 | N=C1C2CC1C2 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
15,749 | 6.73526 | 1.05928 | 0.98568 | 1.5379 | 66.34 | -0.2743 | -0.0232 | 0.251 | 1,171.2058 | 0.118424 | -399.82256 | -399.814682 | -399.813737 | -399.855623 | 27.557 | N=COC(=O)C1CC1 | N=COC(=O)C1CC1 | true | CCCC(C)C1CC1 | C1CC1 | 113.116 | 27.5997 | 0.54667 | 3 | 1 |
84,926 | 2.12957 | 1.59345 | 1.08226 | 2.7922 | 84.82 | -0.2329 | -0.0088 | 0.2241 | 1,197.6788 | 0.183706 | -387.123982 | -387.115079 | -387.114135 | -387.158082 | 33.699 | CC1C=CCCCC1=O | CC1C=CCCCC1=O | true | CC1CCCCCC1C | O=C1CC=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
94,752 | 3.91447 | 1.16151 | 1.02278 | 3.3955 | 78.11 | -0.2298 | 0.0148 | 0.2446 | 1,186.9803 | 0.149433 | -398.119454 | -398.111265 | -398.110321 | -398.152014 | 31.4 | CC1NCC2(NC12)C#N | CC1NCC2(C#N)NC12 | false | CCC12CCC(C)C1C2 | C1NCC2NC12 | 123.159 | 32.7324 | -0.78772 | 3 | 2 |
16,491 | 2.73315 | 2.60625 | 1.74762 | 1.6707 | 74.49 | -0.2308 | 0.0916 | 0.3225 | 841.3267 | 0.165829 | -327.868773 | -327.861336 | -327.860392 | -327.899926 | 29.261 | CC1C2CN3C2C13C | CC1C2CN3C2C13C | true | CC1C2CC3C2C13C | C1C2CN3C1C23 | 109.172 | 31.553 | 0.7088 | 1 | 0 |
120,257 | 3.0519 | 0.97643 | 0.85565 | 2.9656 | 78.19 | -0.2493 | 0.0768 | 0.3261 | 1,413.0423 | 0.181122 | -424.180333 | -424.170812 | -424.169868 | -424.215112 | 35.134 | CC1C2OC2C1CCO | CC1C(CCO)C2OC12 | false | CCCC1C(C)C2CC12 | C1CC2OC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
57,409 | 2.82616 | 1.27954 | 1.26076 | 2.0474 | 81.25 | -0.2231 | 0.059 | 0.282 | 1,164.4501 | 0.192994 | -404.298029 | -404.288598 | -404.287654 | -404.331716 | 36.78 | CC(C)(O)C1C2CCN12 | CC(C)(O)C1C2CCN21 | false | CC(C)(C)C1C2CCC21 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
90,343 | 4.06791 | 1.28874 | 1.05108 | 3.6349 | 82.03 | -0.2284 | -0.0221 | 0.2064 | 1,156.55 | 0.149817 | -401.980735 | -401.973226 | -401.972282 | -402.012893 | 29.172 | CC1CC2=CCOC2=N1 | CC1CC2=CCOC2=N1 | true | CC1CC2CCCC2C1 | C1=C2CCN=C2OC1 | 123.155 | 35.549 | 1.1337 | 2 | 0 |
130,543 | 3.68764 | 1.20485 | 0.90814 | 3.2839 | 69.04 | -0.2804 | -0.0829 | 0.1975 | 1,155.5938 | 0.076773 | -435.453474 | -435.445996 | -435.445052 | -435.486162 | 26.697 | O=C(C#C)C1=CON=C1 | C#CC(=O)c1cnoc1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 121.095 | 29.6665 | 0.4905 | 3 | 0 |
124,933 | 2.2663 | 1.84541 | 1.03015 | 5.646 | 79.38 | -0.2207 | -0.0321 | 0.1886 | 1,122.2269 | 0.136382 | -418.051895 | -418.043057 | -418.042113 | -418.086982 | 31.635 | CC1=C(C)C(=O)C=NN1 | Cc1[nH]ncc(=O)c1C | false | CC1CCCC(C)C1C | O=c1cc[nH]nc1 | 124.143 | 34.3317 | 0.38674 | 2 | 1 |
67,542 | 2.47358 | 1.74086 | 1.47947 | 4.0579 | 71.5 | -0.2281 | -0.0276 | 0.2004 | 958.1141 | 0.134887 | -421.780323 | -421.772638 | -421.771694 | -421.812235 | 30.481 | OC12C3CC3C1CC2=O | O=C1CC2C3CC3C12O | false | CC1CC2C3CC3C12C | O=C1CC2C3CC3C12 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
111,006 | 2.44961 | 1.36067 | 1.16655 | 1.7175 | 84.67 | -0.2378 | 0.0828 | 0.3206 | 1,224.3294 | 0.206085 | -388.288815 | -388.279771 | -388.278827 | -388.322409 | 35.379 | CCC1C2CCC1(C)O2 | CCC1C2CCC1(C)O2 | true | CCC1C2CCC1(C)C2 | C1CC2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
124,664 | 3.65768 | 1.04518 | 0.95608 | 3.9312 | 70.85 | -0.2459 | -0.0247 | 0.2212 | 1,234.9657 | 0.124309 | -434.077805 | -434.069362 | -434.068418 | -434.112613 | 29.701 | CC(C=O)C1=CNN=N1 | CC(C=O)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 125.131 | 30.8617 | 0.1071 | 3 | 1 |
54,414 | 2.44892 | 1.51915 | 1.19137 | 2.2226 | 77.49 | -0.2376 | -0.0198 | 0.2178 | 1,121.7436 | 0.156542 | -423.014644 | -423.005363 | -423.004419 | -423.048833 | 34.099 | CC(=O)C12CC1(C)CO2 | CC(=O)C12CC1(C)CO2 | true | CC(C)C12CCC1(C)C2 | C1OC2CC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
23,309 | 3.02646 | 1.2358 | 0.96104 | 1.7259 | 79.76 | -0.23 | 0.0109 | 0.2408 | 1,242.0737 | 0.160059 | -419.158787 | -419.150398 | -419.149454 | -419.191624 | 32.707 | CC1CC(=NO)C2NC12 | CC1CC(=NO)C2NC12 | true | CCC1CC(C)C2CC12 | N=C1CCC2NC12 | 126.159 | 33.7142 | 0.1968 | 3 | 2 |
1,693 | 3.97106 | 1.67266 | 1.27149 | 1.4485 | 70.88 | -0.2605 | 0.0732 | 0.3336 | 1,017.3033 | 0.192575 | -312.132386 | -312.122925 | -312.121981 | -312.165952 | 34.372 | CCC(O)C(C)C | CCC(O)C(C)C | true | CCC(C)C(C)C | 102.177 | 31.1358 | 1.4133 | 1 | 1 | |
55,113 | 2.42585 | 1.434 | 1.14168 | 2.841 | 82.77 | -0.2283 | -0.0088 | 0.2196 | 1,183.2002 | 0.180855 | -387.091024 | -387.081572 | -387.080627 | -387.125601 | 35.244 | CC(=O)C1CC2CC12C | CC(=O)C1CC2CC21C | false | CC(C)C1CC2CC21C | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
64,607 | 2.54302 | 1.53085 | 1.26121 | 4.0256 | 68.43 | -0.2464 | -0.061 | 0.1855 | 1,021.3668 | 0.110679 | -457.792226 | -457.784086 | -457.783142 | -457.825263 | 30.126 | OC1(C=O)C=CCC1=O | O=CC1(O)C=CCC1=O | false | CCC1(C)CCCC1C | O=C1CC=CC1 | 126.111 | 29.7778 | -0.5546 | 3 | 1 |
107,216 | 3.69902 | 1.21258 | 1.08347 | 1.9741 | 77.71 | -0.2359 | 0.0721 | 0.308 | 1,163.574 | 0.172967 | -403.111893 | -403.103985 | -403.10304 | -403.14422 | 31.78 | OCC12CC1C1NC1C2 | OCC12CC3NC3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2C2NC12 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
119,819 | 5.91148 | 0.79117 | 0.70704 | 4.6969 | 77.2 | -0.228 | 0.0031 | 0.2311 | 1,579.3228 | 0.147268 | -435.273754 | -435.264458 | -435.263514 | -435.309131 | 32.557 | COCC1=NCC(=N)N1 | COCC1=NCC(=N)N1 | true | CCCC1CCC(C)C1 | N=C1CN=CN1 | 127.147 | 35.0404 | -0.38823 | 3 | 2 |
117,137 | 3.84969 | 0.85786 | 0.72518 | 2.8269 | 76.32 | -0.2549 | -0.0092 | 0.2456 | 1,560.0308 | 0.157726 | -456.381499 | -456.371263 | -456.370319 | -456.417554 | 35.39 | CCOC(=N)N(C)C=O | CCOC(=N)N(C)C=O | true | CCCC(C)C(C)CC | 130.147 | 33.1797 | 0.04587 | 3 | 1 | |
127,647 | 3.10645 | 1.25566 | 0.98902 | 2.1008 | 76.38 | -0.2386 | -0.0373 | 0.2013 | 1,183.1853 | 0.136312 | -418.038793 | -418.030127 | -418.029183 | -418.073103 | 30.477 | CN1N=CC=C1CC=O | Cn1nccc1CC=O | false | CCCC1CCCC1C | c1cn[nH]c1 | 124.143 | 32.976 | 0.1615 | 3 | 0 |
119,553 | 3.16505 | 1.12298 | 0.91215 | 3.4739 | 70.6 | -0.2433 | -0.0258 | 0.2175 | 1,296.0189 | 0.133174 | -458.919088 | -458.910205 | -458.909261 | -458.953579 | 31.464 | COCC12OC1CC2=O | COCC12OC1CC2=O | true | CCCC12CC1CC2C | O=C1CC2OC12 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
24,823 | 3.02843 | 1.52181 | 1.01284 | 6.6095 | 69.44 | -0.2654 | -0.0693 | 0.1961 | 1,051.0363 | 0.079231 | -435.539541 | -435.532574 | -435.53163 | -435.571289 | 25.54 | O=C1C=COC=C1C#N | N#Cc1coccc1=O | false | CCC1CCCCC1C | O=c1ccocc1 | 121.095 | 29.693 | 0.51148 | 3 | 0 |
7,975 | 3.23054 | 1.57499 | 1.19799 | 0.2404 | 84.36 | -0.2247 | 0.0338 | 0.2585 | 1,112.4994 | 0.200129 | -313.100464 | -313.091553 | -313.090609 | -313.133311 | 34.125 | CC1CC(C)=CC1C | CC1=CC(C)C(C)C1 | false | CC1CC(C)C(C)C1 | C1=CCCC1 | 110.2 | 36.702 | 2.6086 | 0 | 0 |
28,911 | 2.39313 | 1.85013 | 1.04728 | 2.0141 | 76.54 | -0.1972 | 0.0102 | 0.2074 | 1,077.6743 | 0.127705 | -434.140682 | -434.132813 | -434.131869 | -434.172525 | 31.237 | NC1=C(N)C(O)=NC=C1 | Nc1ccnc(O)c1N | false | CC1CCCC(C)C1C | c1ccncc1 | 125.131 | 34.7266 | -0.0484 | 4 | 3 |
115,309 | 2.47912 | 1.33666 | 0.99298 | 3.4592 | 83.57 | -0.2335 | 0.0346 | 0.2681 | 1,295.3496 | 0.195137 | -404.408746 | -404.39901 | -404.398066 | -404.443585 | 35.363 | CCC1CCN(C)C1=O | CCC1CCN(C)C1=O | true | CCC1CCC(C)C1C | O=C1CCCN1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
127,894 | 1.48271 | 1.19958 | 0.6937 | 2.0651 | 68.64 | -0.2477 | -0.0082 | 0.2396 | 1,544.0691 | 0.09531 | -466.263299 | -466.250856 | -466.249912 | -466.307205 | 35.893 | CN=C1N=NOC(N)=N1 | CN=c1nnoc(N)n1 | false | CCC1CCCC(C)C1 | N=c1nconn1 | 127.107 | 27.9924 | -1.4227 | 6 | 1 |
91,592 | 3.07674 | 1.12576 | 0.96754 | 3.2002 | 72.4 | -0.2394 | -0.0264 | 0.213 | 1,239.4135 | 0.146605 | -439.045635 | -439.036942 | -439.035998 | -439.080021 | 32.026 | OC1CC2NC12CC=O | O=CCC12NC1CC2O | false | CCCC12CC1CC2C | C1CC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
102,465 | 2.15827 | 1.06245 | 0.8366 | 1.7972 | 80.12 | -0.2581 | 0.0296 | 0.2878 | 1,491.4598 | 0.191998 | -441.487468 | -441.476281 | -441.475337 | -441.52479 | 39.159 | CCC(CO)C(=N)OC | CCC(CO)C(=N)OC | true | CCC(C)C(CC)CC | 131.175 | 35.6025 | 0.62857 | 3 | 2 | |
105,481 | 1.92339 | 1.7687 | 1.13675 | 2.9163 | 71.21 | -0.2395 | -0.0322 | 0.2073 | 1,133.2027 | 0.157132 | -460.161287 | -460.151787 | -460.150843 | -460.196183 | 34.268 | CC(=O)C1(CO)CCO1 | CC(=O)C1(CO)CCO1 | true | CCC1(C(C)C)CCC1 | C1COC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
119,524 | 4.31489 | 0.93295 | 0.8504 | 1.7205 | 83.14 | -0.2414 | 0.0048 | 0.2461 | 1,442.4517 | 0.182181 | -387.089813 | -387.080966 | -387.080022 | -387.123716 | 33.725 | CCCC12CC=CC1O2 | CCCC12CC=CC1O2 | true | CCCC12CCCC1C2 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
121,982 | 2.25228 | 0.76593 | 0.61896 | 3.6072 | 87.74 | -0.2477 | 0.0347 | 0.2824 | 1,908.5904 | 0.215597 | -405.593094 | -405.581646 | -405.580702 | -405.631779 | 40.133 | CCCCC(C)NC=O | CCCCC(C)NC=O | true | CCCCC(C)CCC | 129.203 | 38.1867 | 1.3111 | 1 | 1 | |
80,393 | 2.15463 | 1.63171 | 1.32578 | 2.1142 | 82.12 | -0.2251 | 0.0612 | 0.2863 | 1,123.3776 | 0.19192 | -404.313686 | -404.303789 | -404.302845 | -404.347337 | 38.215 | CC1N2CC(C)(O)C12C | CC1N2CC(C)(O)C12C | true | CC1C2CC(C)(C)C12C | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
2,527 | 2.70156 | 2.49356 | 1.37207 | 2.0256 | 51.39 | -0.2609 | -0.0564 | 0.2045 | 821.5791 | 0.09834 | -381.594558 | -381.586556 | -381.585612 | -381.627876 | 26.134 | OCC(C=O)C=O | O=CC(C=O)CO | false | CCC(CC)CC | 102.089 | 22.7038 | -1.0073 | 3 | 1 | |
70,110 | 2.42515 | 1.6496 | 1.23126 | 2.0357 | 82.38 | -0.2295 | 0.0079 | 0.2374 | 1,070.1807 | 0.147064 | -364.759565 | -364.751243 | -364.750298 | -364.792139 | 32.607 | CC12NC1C=CC2C#C | C#CC1C=CC2NC12C | false | CCC1CCC2CC12C | C1=CC2NC2C1 | 119.167 | 36.7917 | 0.5361 | 1 | 1 |
67,812 | 2.84312 | 1.79526 | 1.5516 | 0.3934 | 86.01 | -0.2188 | 0.0273 | 0.2461 | 978.0962 | 0.186048 | -349.982046 | -349.97496 | -349.974016 | -350.012812 | 30.589 | CC12C=CC3CC1C2C3 | CC12C=CC3CC1C2C3 | true | CC12CCC3CC1C2C3 | C1=CC2C3CC1CC23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
36,345 | 3.07644 | 1.19542 | 1.01614 | 0.9227 | 84.74 | -0.2293 | 0.0401 | 0.2693 | 1,241.991 | 0.169609 | -365.931616 | -365.922601 | -365.921657 | -365.965472 | 34.318 | C#CCN1CC11CCC1 | C#CCN1CC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CN2 | 121.183 | 36.988 | 0.8579 | 1 | 0 |
5,257 | 7.08343 | 1.12807 | 0.98513 | 2.3019 | 71.38 | -0.1876 | 0.0527 | 0.2402 | 1,179.0804 | 0.14294 | -363.889603 | -363.881674 | -363.88073 | -363.922139 | 29.319 | CCOC1=CNC=C1 | CCOc1cc[nH]c1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 111.144 | 31.9617 | 1.4134 | 1 | 1 |
116,683 | 2.82181 | 0.89024 | 0.74373 | 4.5566 | 80.89 | -0.2415 | 0.0082 | 0.2497 | 1,582.733 | 0.168625 | -440.254967 | -440.244746 | -440.243802 | -440.291255 | 36.143 | COC=NC1(CO)CC1 | COC=NC1(CO)CC1 | true | CCCCC1(CC)CC1 | C1CC1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
121,454 | 5.34161 | 0.7749 | 0.69931 | 3.5791 | 77.7 | -0.2351 | -0.0146 | 0.2205 | 1,571.5776 | 0.148568 | -435.280554 | -435.271716 | -435.270772 | -435.315258 | 31.857 | OCCN=C1CN=CN1 | OCCN=C1CN=CN1 | true | CCCCC1CCCC1 | N=C1CN=CN1 | 127.147 | 35.8825 | -0.9913 | 3 | 2 |
7,583 | 3.11059 | 1.57776 | 1.49124 | 2.9089 | 70.28 | -0.2359 | 0.067 | 0.3028 | 986.2325 | 0.175083 | -386.125478 | -386.116344 | -386.115399 | -386.158894 | 33.892 | CC(O)C1(C)CCO1 | CC(O)C1(C)CCO1 | true | CC(C)C1(C)CCC1 | C1COC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
126,471 | 4.99192 | 0.90497 | 0.80479 | 3.0038 | 76.34 | -0.2279 | 0.0157 | 0.2436 | 1,464.0065 | 0.147874 | -435.285525 | -435.276191 | -435.275247 | -435.320436 | 32.677 | CCC1=NOC(NC)=N1 | CCc1noc(NC)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 127.147 | 33.2227 | 0.6737 | 4 | 1 |
130,291 | 3.18105 | 1.51131 | 1.0486 | 3.5507 | 75 | -0.2258 | 0.0121 | 0.2378 | 1,110.8528 | 0.139247 | -418.013215 | -418.005754 | -418.004809 | -418.045095 | 29.014 | NC1=NOC2=C1CCC2 | Nc1noc2c1CCC2 | false | CC1CCC2CCCC12 | c1noc2c1CCC2 | 124.143 | 32.9404 | 0.7455 | 3 | 1 |
75,340 | 2.58527 | 1.75768 | 1.21258 | 1.4933 | 75.54 | -0.2283 | -0.0485 | 0.1798 | 1,026.4279 | 0.138475 | -418.036866 | -418.029289 | -418.028345 | -418.068681 | 30.083 | NC1=NCC2CC2C1=O | NC1=NCC2CC2C1=O | true | CC1CCC2CC2C1C | O=C1C=NCC2CC12 | 124.143 | 33.0934 | -0.4376 | 3 | 1 |
5,859 | 4.50433 | 0.90703 | 0.90701 | 1.2162 | 90.47 | -0.2394 | -0.0069 | 0.2325 | 1,371.9317 | 0.150203 | -310.629561 | -310.619936 | -310.618992 | -310.663367 | 35.549 | CC(C)(C)C#CC#C | C#CC#CC(C)(C)C | false | CCCCC(C)(C)C | 106.168 | 36.064 | 1.6691 | 0 | 0 | |
123,634 | 4.18765 | 1.63151 | 1.41876 | 3.762 | 66.92 | -0.2622 | -0.0371 | 0.2251 | 877.5576 | 0.104549 | -432.763971 | -432.758282 | -432.757338 | -432.793946 | 23.413 | C1C2NC1C1=NON=C21 | C1C2NC1c1nonc12 | false | C1CC2C3CC(C3)C2C1 | C1C2NC1c1nonc12 | 123.115 | 27.5327 | 0.1587 | 4 | 1 |
11,330 | 6.39032 | 1.34107 | 1.12404 | 1.4454 | 63.25 | -0.2505 | -0.0071 | 0.2434 | 1,006.9367 | 0.1079 | -415.912967 | -415.905455 | -415.904511 | -415.945491 | 26.236 | CN=C1NC(=O)CO1 | CN=C1NC(=O)CO1 | true | CCC1CCC(C)C1 | N=C1NC(=O)CO1 | 114.104 | 27.4537 | -0.8814 | 3 | 1 |
111,460 | 2.45734 | 1.55179 | 1.05885 | 2.1635 | 81.72 | -0.2207 | 0.0131 | 0.2338 | 1,184.1469 | 0.170636 | -403.114441 | -403.105473 | -403.104528 | -403.148411 | 33.405 | COC1C2NC2C=C1C | COC1C(C)=CC2NC21 | false | CCC1C(C)CC2CC21 | C1=CC2NC2C1 | 125.171 | 35.2657 | 0.3017 | 2 | 1 |
24,081 | 7.45345 | 0.8109 | 0.73467 | 4.0091 | 68.88 | -0.2218 | 0.0023 | 0.2241 | 1,425.6261 | 0.102397 | -432.903648 | -432.895757 | -432.894813 | -432.937298 | 27.918 | N#CCOC1=NC=CN1 | N#CCOc1ncc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 123.115 | 29.6957 | 0.31208 | 3 | 1 |
39,231 | 2.55582 | 2.26364 | 1.61769 | 0.964 | 70.55 | -0.2353 | -0.0075 | 0.2278 | 858.6744 | 0.13819 | -421.764194 | -421.75791 | -421.756965 | -421.79434 | 27.07 | C1C2OCC3OC13C=C2 | C1=CC23CC1OCC2O3 | false | C1CC2CC23CCC1C3 | C1=CC23CC1OCC2O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
80,394 | 2.12722 | 1.56305 | 1.34482 | 0.9155 | 89.61 | -0.2221 | 0.0802 | 0.3023 | 1,163.7213 | 0.215547 | -368.376545 | -368.366558 | -368.365614 | -368.410112 | 39.202 | CN1C2CC(C)(C)C12C | CN1C2CC(C)(C)C21C | false | CC1C2CC(C)(C)C12C | C1CC2NC12 | 125.215 | 38.354 | 1.489 | 1 | 0 |
35,753 | 3.33222 | 1.3413 | 1.16864 | 1.1234 | 80.39 | -0.2419 | 0.0471 | 0.289 | 1,099.9461 | 0.160763 | -385.839907 | -385.832282 | -385.831338 | -385.871799 | 30.896 | C#CC1COC2CC1C2 | C#CC1COC2CC1C2 | true | CCC1CCC2CC1C2 | C1CC2CC(C2)O1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
85,257 | 2.47221 | 1.61011 | 1.20116 | 4.1512 | 76.82 | -0.2501 | 0.0204 | 0.2705 | 1,094.0807 | 0.160559 | -419.20569 | -419.197425 | -419.19648 | -419.238586 | 31.892 | CC1CC2(CN2)C(=N)O1 | CC1CC2(CN2)C(=N)O1 | true | CC1CC(C)C2(CC2)C1 | N=C1OCCC12CN2 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
27,534 | 4.0157 | 1.11358 | 0.94058 | 3.0389 | 80.68 | -0.2047 | 0.0345 | 0.2392 | 1,272.6324 | 0.148947 | -398.144602 | -398.136173 | -398.135228 | -398.178574 | 31.096 | CC1=NC(=CN1)N1CC1 | Cc1nc(N2CC2)c[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(N2CC2)c[nH]1 | 123.159 | 35.5377 | 0.53812 | 2 | 1 |
83,364 | 2.02292 | 1.9313 | 1.52196 | 1.5229 | 83.88 | -0.2319 | 0.0773 | 0.3091 | 1,051.5647 | 0.20756 | -388.318299 | -388.309845 | -388.308901 | -388.350511 | 34.387 | CC1C2CCC1(C)OC2 | CC1C2CCC1(C)OC2 | true | CC1C2CCC1(C)CC2 | C1CC2CC1CO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
114,669 | 3.421 | 1.22613 | 1.11373 | 0.7151 | 71.56 | -0.236 | 0.0692 | 0.3052 | 1,160.4316 | 0.159493 | -460.125897 | -460.117665 | -460.116721 | -460.158594 | 31.734 | COC1OC2CC1C2O | COC1OC2CC1C2O | true | CCC1CC2CC1C2C | C1OC2CC1C2 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
2,711 | 14.79627 | 0.80374 | 0.79071 | 3.0473 | 63 | -0.2517 | -0.0215 | 0.2302 | 1,400.3342 | 0.145639 | -346.853173 | -346.844374 | -346.84343 | -346.887557 | 28.752 | COCCCC=O | COCCCC=O | true | CCCCCCC | 102.133 | 27.174 | 0.6119 | 2 | 0 | |
46,970 | 3.04857 | 1.74582 | 1.19372 | 4.1324 | 69.43 | -0.2402 | 0.0057 | 0.2459 | 987.1338 | 0.128779 | -434.124512 | -434.117578 | -434.116634 | -434.1562 | 26.375 | O=C1NCC2CN=CN12 | O=C1NCC2CN=CN12 | true | CC1CCC2CCCC12 | O=C1NCC2CN=CN12 | 125.131 | 32.3847 | -0.5779 | 2 | 1 |
16,025 | 3.59156 | 1.80145 | 1.44389 | 1.696 | 74.29 | -0.2555 | 0.0819 | 0.3373 | 939.0352 | 0.179397 | -349.01336 | -349.006141 | -349.005197 | -349.044516 | 29.013 | C1OC11CCCCC1 | C1CCC2(CC1)CO2 | false | C1CCC2(CC1)CC2 | C1CCC2(CC1)CO2 | 112.172 | 31.768 | 1.7195 | 1 | 0 |
20,522 | 4.98387 | 1.59877 | 1.21952 | 1.4877 | 60.67 | -0.2633 | -0.0628 | 0.2005 | 918.6459 | 0.095108 | -398.614748 | -398.607676 | -398.606731 | -398.646709 | 24.87 | CC(=O)C1=NOC=C1 | CC(=O)c1ccon1 | false | CC(C)C1CCCC1 | c1cnoc1 | 111.1 | 26.5075 | 0.8772 | 3 | 0 |
13,833 | 4.57533 | 1.47701 | 1.14623 | 14.9096 | 65.88 | -0.1717 | -0.0249 | 0.1468 | 987.465 | 0.120888 | -399.769262 | -399.761879 | -399.760935 | -399.801808 | 26.268 | [O-]C(=O)C1=CC[NH2+]C1 | O=C([O-])C1=CC[NH2+]C1 | false | CC(C)C1CCCC1 | C1=CC[NH2+]C1 | 113.116 | 24.7494 | -2.7603 | 2 | 1 |
31,915 | 5.60684 | 0.88424 | 0.77513 | 0.9935 | 81.91 | -0.2138 | -0.0228 | 0.191 | 1,396.1596 | 0.111631 | -420.618611 | -420.610202 | -420.609257 | -420.652115 | 30.861 | OCC1=CC=C(O1)C#C | C#Cc1ccc(CO)o1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 122.123 | 32.5658 | 0.7532 | 2 | 1 |
85,662 | 2.41833 | 1.32298 | 0.97268 | 4.6145 | 82.88 | -0.2357 | 0.0039 | 0.2396 | 1,265.8285 | 0.159113 | -382.094581 | -382.085342 | -382.084398 | -382.128734 | 34.076 | CC1NC(C#N)C(C)=C1 | CC1=CC(C)NC1C#N | false | CCC1CC(C)CC1C | C1=CCNC1 | 122.171 | 35.7557 | 0.81658 | 2 | 1 |
122,192 | 3.59584 | 0.76063 | 0.73171 | 0.8962 | 89.96 | -0.2403 | 0.0849 | 0.3252 | 1,745.7062 | 0.227125 | -389.486908 | -389.476243 | -389.475298 | -389.523151 | 39.468 | CCCOC1(C)CCC1 | CCCOC1(C)CCC1 | true | CCCCC1(C)CCC1 | C1CCC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
102,810 | 1.64686 | 1.34417 | 0.87283 | 3.2234 | 76.19 | -0.274 | 0.0018 | 0.2758 | 1,416.0269 | 0.179186 | -461.394708 | -461.383879 | -461.382934 | -461.431331 | 38.213 | CCC(OC=O)C(C)O | CCC(OC=O)C(C)O | true | CCCC(CC)C(C)C | 132.159 | 32.9088 | 0.3188 | 3 | 1 | |
67,808 | 2.39682 | 1.95699 | 1.58092 | 1.0385 | 72.54 | -0.2219 | 0.0005 | 0.2223 | 924.2293 | 0.135293 | -421.776322 | -421.768735 | -421.767791 | -421.807737 | 30.597 | CC12C=CC3OC1C23O | CC12C=CC3OC1C32O | false | CC12CCC3CC1C32C | C1=CC2C3OC1C23 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
95,749 | 2.28728 | 1.28103 | 1.03954 | 1.4428 | 88.25 | -0.2573 | 0.0738 | 0.3312 | 1,315.272 | 0.229475 | -389.522485 | -389.512754 | -389.51181 | -389.555965 | 39.032 | CC1(C)CCCC(O)C1 | CC1(C)CCCC(O)C1 | true | CC1CCCC(C)(C)C1 | C1CCCCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
130,675 | 2.46692 | 1.8079 | 1.11456 | 0.5711 | 65.15 | -0.2633 | -0.1014 | 0.1618 | 989.523 | 0.078256 | -468.816724 | -468.809685 | -468.808741 | -468.848573 | 25.805 | O=C1NC(=O)C=NN=C1 | O=c1cnncc(=O)[nH]1 | false | CC1CCCCC(C)C1 | O=c1cnncc(=O)[nH]1 | 125.087 | 28.9227 | -1.4749 | 4 | 1 |
114,753 | 2.34626 | 1.6683 | 1.249 | 1.3742 | 70.48 | -0.2427 | 0.0787 | 0.3213 | 1,070.5646 | 0.159439 | -460.140845 | -460.132383 | -460.131439 | -460.173873 | 32.265 | COC1OC2CC2C1O | COC1OC2CC2C1O | true | CCC1CC2CC2C1C | C1CC2CC2O1 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
8,603 | 4.2744 | 1.94469 | 1.75137 | 3.2276 | 69.72 | -0.2063 | 0.044 | 0.2503 | 799.0306 | 0.142786 | -363.693009 | -363.686404 | -363.68546 | -363.723266 | 26.958 | OC1CC23CN(C2)C13 | OC1CC23CN(C2)C13 | true | CC1CC23CC(C2)C13 | C1CC23CN(C2)C13 | 111.144 | 28.4178 | -0.5648 | 2 | 1 |
57,335 | 2.00414 | 1.46063 | 1.30659 | 4.4279 | 78.03 | -0.2542 | 0.0303 | 0.2845 | 1,143.7902 | 0.179229 | -420.421668 | -420.410657 | -420.409713 | -420.456494 | 41.354 | CC(C)(O)C(C)(N)C#N | CC(C)(O)C(C)(N)C#N | true | CCC(C)(C)C(C)(C)C | 128.175 | 34.5032 | -0.00172 | 3 | 2 | |
94,860 | 2.66883 | 1.66217 | 1.29999 | 0.3128 | 89.56 | -0.2573 | 0.0856 | 0.3428 | 1,092.6611 | 0.208953 | -351.09998 | -351.09232 | -351.091376 | -351.131555 | 32.348 | CC1CCC23CC(C2)C13 | CC1CCC23CC(C2)C13 | true | CC1CCC23CC(C2)C13 | C1CC2C3CC2(C1)C3 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
126,968 | 5.21408 | 0.80609 | 0.70944 | 3.3307 | 77.52 | -0.2009 | 0.0314 | 0.2323 | 1,584.7466 | 0.148192 | -435.263732 | -435.254575 | -435.253631 | -435.298237 | 33.579 | CCNC1=NOC(N)=C1 | CCNc1cc(N)on1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 127.147 | 35.0791 | 0.6886 | 4 | 2 |
11,999 | 3.28313 | 2.03646 | 1.79558 | 1.8054 | 71.64 | -0.2447 | 0.0021 | 0.2468 | 837.3811 | 0.153415 | -347.797052 | -347.789592 | -347.788648 | -347.828104 | 29.502 | CC1(C)C=CC2OC12 | CC1(C)C=CC2OC21 | false | CC1(C)CCC2CC21 | C1=CC2OC2C1 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
5,781 | 5.83824 | 1.38532 | 1.20201 | 0.8292 | 70.05 | -0.2178 | 0.0232 | 0.241 | 993.8162 | 0.132204 | -346.615959 | -346.609148 | -346.608204 | -346.647718 | 25.875 | C1CC1C1=COC=C1 | c1cc(C2CC2)co1 | false | C1CCC(C2CC2)C1 | c1cc(C2CC2)co1 | 108.14 | 30.683 | 2.157 | 1 | 0 |
80,665 | 2.59064 | 1.74335 | 1.28813 | 2.88 | 74.31 | -0.2484 | -0.0279 | 0.2205 | 1,016.8193 | 0.161103 | -423.044831 | -423.037383 | -423.036438 | -423.076649 | 30.224 | OC1C2CC(C2)CC1=O | O=C1CC2CC(C2)C1O | false | CC1CC2CC(C2)C1C | O=C1CC2CC(C1)C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
49,433 | 3.66677 | 1.56153 | 1.2934 | 5.5076 | 73.17 | -0.225 | -0.0692 | 0.1558 | 956.0542 | 0.111983 | -416.690506 | -416.683629 | -416.682685 | -416.721816 | 26.786 | O=CN1C2C3CN=C1C23 | O=CN1C2=NCC3C2C31 | false | CCC1C2CCC3C1C23 | C1N=C2NC3C1C23 | 122.127 | 30.973 | -0.5149 | 2 | 0 |
101,306 | 2.56668 | 1.21649 | 1.01452 | 2.6221 | 77.04 | -0.256 | -0.0051 | 0.2509 | 1,268.1358 | 0.169948 | -440.284139 | -440.274607 | -440.273663 | -440.318495 | 34.955 | CCC(O)C1CN1C=O | CCC(O)C1CN1C=O | true | CCC(C)C1CC1CC | C1CN1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
127,517 | 2.49206 | 1.31894 | 0.87253 | 3.809 | 72.32 | -0.2075 | 0.0297 | 0.2372 | 1,276.8532 | 0.135648 | -455.157168 | -455.147802 | -455.146858 | -455.19239 | 32.911 | CN1N=C(O)C=C1CO | Cn1nc(O)cc1CO | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 128.131 | 30.7956 | -0.382 | 4 | 2 |
69,624 | 3.80151 | 1.18783 | 1.15097 | 3.7027 | 71.72 | -0.2475 | -0.0057 | 0.2418 | 1,094.9662 | 0.11128 | -416.722383 | -416.714649 | -416.713705 | -416.754504 | 29.519 | CC12OC1C1(NC21)C#N | CC12OC1C1(C#N)NC12 | false | CCC12CC1C1(C)CC12 | N1C2C1C1OC21 | 122.127 | 28.5457 | -0.60832 | 3 | 1 |
97,953 | 4.52994 | 0.52599 | 0.50048 | 3.3467 | 80.05 | -0.243 | 0.0248 | 0.2678 | 2,177.8058 | 0.144644 | -439.078766 | -439.067653 | -439.066709 | -439.118758 | 36.533 | CC(=O)NCC#CCO | CC(=O)NCC#CCO | true | CCCCCCC(C)C | 127.143 | 33.5455 | -0.8818 | 2 | 2 | |
33,296 | 5.96435 | 0.72599 | 0.69112 | 2.2642 | 96.89 | -0.2316 | -0.0196 | 0.212 | 1,607.2863 | 0.123576 | -363.516641 | -363.50835 | -363.507406 | -363.549829 | 31.436 | C#CC#CC12CCC1N2 | C#CC#CC12CCC1N2 | true | CCCCC12CCC1C2 | C1CC2NC12 | 117.151 | 35.4977 | 0.1274 | 1 | 1 |
72,176 | 2.41869 | 2.22697 | 1.72787 | 2.3435 | 66.31 | -0.2293 | 0.0597 | 0.2891 | 853.249 | 0.137765 | -458.934321 | -458.927683 | -458.926739 | -458.964888 | 27.637 | OC12CC3OC1COC23 | OC12CC3OC1COC32 | false | CC12CC3CC1CCC32 | C1OC2C3CC2C1O3 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
15,809 | 5.63789 | 1.00842 | 0.92786 | 1.3933 | 74.24 | -0.2516 | 0.0309 | 0.2825 | 1,314.0879 | 0.164937 | -365.063855 | -365.055052 | -365.054108 | -365.098086 | 31.702 | CCOC(=N)C1CC1 | CCOC(=N)C1CC1 | true | CCCC(C)C1CC1 | C1CC1 | 113.16 | 32.0767 | 1.41017 | 2 | 1 |
29,265 | 4.27248 | 0.97797 | 0.8453 | 1.1469 | 84.83 | -0.1974 | 0.0354 | 0.2329 | 1,394.5789 | 0.161138 | -382.084727 | -382.076037 | -382.075093 | -382.118953 | 32.305 | CC1=CNC(=C1)C1CN1 | Cc1c[nH]c(C2CN2)c1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(C2CN2)c1 | 122.171 | 36.2734 | 0.96742 | 1 | 2 |
20,021 | 4.20656 | 1.30641 | 1.17626 | 1.7341 | 71.52 | -0.2441 | 0.0864 | 0.3305 | 1,098.8501 | 0.165689 | -365.017413 | -365.009113 | -365.008169 | -365.050484 | 30.433 | CCC1OC1C1CN1 | CCC1OC1C1CN1 | true | CCC1CC1C1CC1 | C1NC1C1CO1 | 113.16 | 30.7427 | 0.1356 | 2 | 1 |
107,151 | 4.50627 | 0.99975 | 0.9494 | 3.337 | 76.3 | -0.2467 | 0.0744 | 0.3211 | 1,308.0641 | 0.157346 | -422.968283 | -422.95969 | -422.958746 | -423.001738 | 32.545 | CCC12CC3(CO3)C1O2 | CCC12CC3(CO3)C1O2 | true | CCC12CC1C1(CC1)C2 | C1OC12CC1OC12 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
66,070 | 2.07915 | 1.33694 | 1.0784 | 2.9031 | 82.84 | -0.2456 | -0.0322 | 0.2134 | 1,221.2333 | 0.156447 | -385.856275 | -385.846769 | -385.845825 | -385.890906 | 35.273 | CC1(CCC1C=O)C#C | C#CC1(C)CCC1C=O | false | CCC1CCC1(C)CC | C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
106,139 | 2.51407 | 1.52987 | 1.22837 | 2.0974 | 78.88 | -0.2258 | 0.0703 | 0.2961 | 1,108.5917 | 0.171317 | -403.072337 | -403.063812 | -403.062868 | -403.10554 | 32.769 | CC12CN3CC1C23CO | CC12CN3CC1C32CO | false | CCC12C3CC1C2(C)C3 | C1C2C3CN1C23 | 125.171 | 32.9868 | -0.3172 | 2 | 1 |
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