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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
125,840 | 3.20397 | 1.26274 | 0.91093 | 6.5098 | 66.75 | -0.2658 | -0.0456 | 0.2202 | 1,191.2459 | 0.100199 | -469.988783 | -469.980574 | -469.97963 | -470.022638 | 28.647 | CC1=NON=C1NC=O | Cc1nonc1NC=O | false | CCCC1CCCC1C | c1cnon1 | 127.103 | 28.7217 | -0.05368 | 4 | 1 |
127,213 | 3.48019 | 1.38549 | 0.99725 | 2.9121 | 63 | -0.2799 | -0.0844 | 0.1955 | 1,065.2916 | 0.077557 | -468.827092 | -468.819251 | -468.818306 | -468.860163 | 26.879 | CN1C(=O)ON=C1C#N | Cn1c(C#N)noc1=O | false | CCC1CCC(C)C1C | O=c1[nH]cno1 | 125.087 | 26.459 | -0.75502 | 5 | 0 |
119,213 | 2.33115 | 1.21699 | 0.92295 | 2.5427 | 79.93 | -0.2247 | 0.0457 | 0.2703 | 1,320.5074 | 0.156343 | -422.96025 | -422.950361 | -422.949417 | -422.994911 | 36.481 | COCC1(CC1O)C#C | C#CC1(COC)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
122,662 | 4.94381 | 0.66607 | 0.61917 | 2.4469 | 81.64 | -0.2309 | 0.0172 | 0.2481 | 1,811.0358 | 0.181879 | -424.22324 | -424.213572 | -424.212628 | -424.259019 | 34.556 | OCCCC1OCC=C1 | OCCCC1C=CCO1 | false | CCCCC1CCCC1 | C1=CCOC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
80,868 | 2.13517 | 1.72696 | 1.45709 | 1.5282 | 77.42 | -0.241 | 0.0825 | 0.3235 | 1,052.1089 | 0.182651 | -424.217169 | -424.208576 | -424.207632 | -424.249586 | 34.413 | CC1OC2CC1(C)C2O | CC1OC2CC1(C)C2O | true | CC1CC2CC1(C)C2C | C1OC2CC1C2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
31,287 | 1.92855 | 1.65379 | 0.94583 | 1.495 | 90.49 | -0.197 | 0.0034 | 0.2004 | 1,251.3992 | 0.14756 | -364.830966 | -364.821909 | -364.820965 | -364.865664 | 33.804 | CCC1=C(NC=C1)C#C | C#Cc1[nH]ccc1CC | false | CCC1CCCC1CC | c1cc[nH]c1 | 119.167 | 38.1057 | 1.5584 | 0 | 1 |
50,922 | 1.78285 | 1.5151 | 0.91702 | 3.2558 | 74.21 | -0.2734 | 0.0024 | 0.2758 | 1,265.1435 | 0.135689 | -418.028342 | -418.019185 | -418.018241 | -418.063303 | 32.312 | O=CNC(C#N)C1CC1 | N#CC(NC=O)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 124.143 | 31.3247 | 0.03458 | 2 | 1 |
42,910 | 2.85505 | 1.30045 | 0.99889 | 3.1 | 80.28 | -0.2308 | -0.0085 | 0.2223 | 1,219.0597 | 0.159548 | -385.864814 | -385.856744 | -385.855799 | -385.898035 | 31.04 | O=C1C2CC2C1C1CC1 | O=C1C2CC2C1C1CC1 | true | CC1C2CC2C1C1CC1 | O=C1C2CC2C1C1CC1 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
133,690 | 2.4846 | 1.16475 | 1.01955 | 3.2853 | 55.69 | -0.2656 | 0.0166 | 0.2822 | 1,173.6947 | 0.107909 | -585.487044 | -585.477842 | -585.476898 | -585.52221 | 32.064 | CC(NC=O)C(F)(F)F | CC(NC=O)C(F)(F)F | true | CCCC(C)C(C)(C)C | 141.092 | 24.7167 | 0.6832 | 1 | 1 | |
113,530 | 3.56248 | 0.99114 | 0.87152 | 3.1303 | 70.76 | -0.2484 | -0.044 | 0.2045 | 1,329.0707 | 0.133753 | -458.939488 | -458.930642 | -458.929697 | -458.973846 | 31.949 | OCC1OC11CCC1=O | O=C1CCC12OC2CO | false | CCC1CC12CCC2C | O=C1CCC12CO2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
115,058 | 2.29577 | 1.37089 | 0.94569 | 1.5062 | 81.51 | -0.2422 | 0.0106 | 0.2528 | 1,313.2105 | 0.181367 | -424.206733 | -424.197123 | -424.196179 | -424.241682 | 34.701 | COC1CC=CC1OC | COC1C=CCC1OC | false | CCC1CCCC1CC | C1=CCCC1 | 128.171 | 35.351 | 0.9763 | 2 | 0 |
110,478 | 4.12702 | 1.35221 | 1.33618 | 0.9741 | 77.88 | -0.2322 | 0.0843 | 0.3165 | 1,036.7824 | 0.160307 | -385.80231 | -385.795126 | -385.794182 | -385.834169 | 28.669 | COC1C2C3C4C3C2C14 | COC1C2C3C1C1C2C31 | false | CCC1C2C3C1C1C2C31 | C1C2C3C1C1C2C31 | 122.167 | 31.737 | 0.753 | 1 | 0 |
2,417 | 4.14045 | 3.34442 | 2.4372 | 0.2121 | 68.53 | -0.28 | 0.106 | 0.386 | 633.3115 | 0.149302 | -272.514099 | -272.508173 | -272.507229 | -272.543288 | 24.129 | CC12CC3C1CC23 | CC12CC3C1CC32 | false | CC12CC3C1CC32 | C1C2C3CC2C13 | 94.157 | 27.811 | 1.6623 | 0 | 0 |
126,884 | 3.06959 | 1.17985 | 0.92035 | 1.1242 | 77.47 | -0.2075 | -0.0125 | 0.195 | 1,295.4122 | 0.147178 | -431.417973 | -431.408336 | -431.407391 | -431.453753 | 33.011 | CCN=C1NN=NN1C | CCN=c1[nH]nnn1C | false | CCCC1CCCC1C | N=c1[nH]nn[nH]1 | 127.151 | 31.4577 | -0.9362 | 4 | 1 |
24,460 | 3.66739 | 1.63964 | 1.16977 | 4.5483 | 66.59 | -0.2042 | 0.0226 | 0.2268 | 977.6215 | 0.11675 | -453.971462 | -453.964886 | -453.963942 | -454.002456 | 25.632 | C1OCC2=C(O1)N=CN2 | c1nc2c([nH]1)COCO2 | false | C1CCC2CCCC2C1 | c1nc2c([nH]1)COCO2 | 126.115 | 28.8717 | 0.2762 | 3 | 1 |
100,241 | 2.84288 | 1.07261 | 0.95197 | 2.1175 | 72.36 | -0.2712 | -0.0517 | 0.2195 | 1,269.5095 | 0.145093 | -439.107907 | -439.097997 | -439.097053 | -439.142827 | 35.341 | CC(CO)(CC#N)C=O | CC(C=O)(CO)CC#N | false | CCCC(C)(CC)CC | 127.143 | 31.4868 | 0.09758 | 3 | 1 | |
3,537 | 6.50575 | 3.16807 | 2.81985 | 1.637 | 60.89 | -0.2151 | -0.0065 | 0.2086 | 535.6776 | 0.116054 | -287.35146 | -287.346773 | -287.345829 | -287.379462 | 19.769 | C1C2C3C=CC2N13 | C1=CC2C3CN2C13 | false | C1CC2C3CC2C13 | C1=CC2C3CN2C13 | 93.129 | 26.912 | 0.2388 | 1 | 0 |
47,703 | 2.10283 | 1.70979 | 1.05596 | 5.5074 | 73.15 | -0.2407 | -0.0256 | 0.2152 | 1,132.554 | 0.149418 | -439.148667 | -439.140442 | -439.139498 | -439.181939 | 30.998 | O=C1CCCNC(=O)C1 | O=C1CCCNC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CCCNC(=O)C1 | 127.143 | 31.8677 | -0.1444 | 2 | 1 |
73,249 | 2.34213 | 1.94385 | 1.40442 | 1.4543 | 65.22 | -0.2658 | 0.0031 | 0.2689 | 943.3002 | 0.125303 | -475.015747 | -475.00826 | -475.007316 | -475.047774 | 28.678 | OC12COC1COC2=N | N=C1OCC2OCC12O | false | CC1CCC2CCC12C | N=C1OCC2OCC12 | 129.115 | 28.3685 | -0.87623 | 4 | 2 |
63,904 | 2.45852 | 1.68111 | 1.36937 | 2.2666 | 71.6 | -0.2483 | -0.0363 | 0.2119 | 1,007.3293 | 0.147184 | -439.081175 | -439.072893 | -439.071948 | -439.113722 | 32.163 | CC1(O)CN2CC2C1=O | CC1(O)CN2CC2C1=O | true | CC1C2CC2CC1(C)C | O=C1CCN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
11,726 | 5.24668 | 1.4101 | 1.24568 | 2.4485 | 63.87 | -0.2565 | -0.036 | 0.2204 | 943.8627 | 0.118562 | -399.760767 | -399.753557 | -399.752612 | -399.792309 | 27.037 | OC1CC2(NC12)C=O | O=CC12CC(O)C1N2 | false | CCC12CC(C)C1C2 | C1CC2NC12 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
19,965 | 3.61372 | 1.41204 | 1.15418 | 0.0637 | 82.14 | -0.2601 | 0.0847 | 0.3447 | 1,131.8606 | 0.201008 | -313.050303 | -313.041881 | -313.040937 | -313.083252 | 32.422 | CC1CCC1C1CC1 | CC1CCC1C1CC1 | true | CC1CCC1C1CC1 | C1CC(C2CC2)C1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
96,522 | 2.49462 | 1.52172 | 1.05996 | 3.7078 | 79.77 | -0.2247 | 0.0608 | 0.2855 | 1,187.2151 | 0.185491 | -420.45301 | -420.444011 | -420.443067 | -420.486859 | 33.676 | CN1CCCCNC1=O | CN1CCCCNC1=O | true | CC1CCCCCC1C | O=C1NCCCCN1 | 128.175 | 35.2627 | 0.4216 | 1 | 1 |
109,460 | 2.5512 | 1.33687 | 0.97641 | 3.3597 | 76.06 | -0.249 | -0.0315 | 0.2175 | 1,226.6975 | 0.158121 | -423.013558 | -423.004764 | -423.00382 | -423.047399 | 33.232 | OCC1C(=O)CC11CC1 | O=C1CC2(CC2)C1CO | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)C1 | 126.155 | 31.8668 | 0.3479 | 2 | 1 |
111,230 | 3.20831 | 1.22345 | 1.12797 | 1.4869 | 82.95 | -0.2281 | 0.0249 | 0.253 | 1,182.5944 | 0.184724 | -387.079426 | -387.071387 | -387.070443 | -387.11188 | 32.201 | OCC1C2CC1C=CC2 | OCC1C2C=CCC1C2 | false | CCC1C2CCCC1C2 | C1=CC2CC(C1)C2 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
83,159 | 2.76679 | 1.37034 | 1.17815 | 3.7708 | 79.09 | -0.2324 | 0.0348 | 0.2671 | 1,134.9628 | 0.173423 | -403.188681 | -403.180433 | -403.179489 | -403.221547 | 32.156 | CC1C2CCC(=O)NC12 | CC1C2CCC(=O)NC12 | true | CC1CCC2C(C)C2C1 | O=C1CCC2CC2N1 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
74,529 | 3.64031 | 1.34537 | 1.28032 | 1.8372 | 80.53 | -0.2198 | 0.0147 | 0.2345 | 1,076.3464 | 0.159898 | -385.846368 | -385.838768 | -385.837824 | -385.878015 | 30.664 | CC1=CC23CC2(C1)OC3 | CC1=CC23COC2(C1)C3 | false | CC1CC23CCC2(C1)C3 | C1=CC23COC2(C1)C3 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
13,945 | 3.23579 | 1.92795 | 1.52245 | 2.2294 | 67.7 | -0.239 | 0.0619 | 0.3009 | 892.9797 | 0.153484 | -384.907711 | -384.899919 | -384.898975 | -384.940015 | 29.257 | OC1COC11CCC1 | OC1COC12CCC2 | false | CC1CCC12CCC2 | C1CC2(C1)CCO2 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
31,854 | 5.16638 | 1.04643 | 0.87503 | 3.6591 | 71.72 | -0.2265 | -0.0412 | 0.1853 | 1,254.7361 | 0.114268 | -453.99639 | -453.988768 | -453.987824 | -454.028821 | 28.346 | COC1=CN=C(O)N=C1 | COc1cnc(O)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 126.115 | 30.2488 | 0.1908 | 4 | 1 |
9,976 | 2.72147 | 1.55841 | 1.03915 | 2.4274 | 64.33 | -0.2772 | -0.0596 | 0.2177 | 1,054.9235 | 0.092475 | -361.445134 | -361.436685 | -361.435741 | -361.47895 | 28.754 | O=CC(CC#C)C#N | C#CCC(C#N)C=O | false | CCCC(CC)CC | 107.112 | 28.617 | 0.34838 | 2 | 0 | |
121,864 | 3.55756 | 0.64516 | 0.56771 | 25.2022 | 104.14 | -0.1198 | -0.0716 | 0.0483 | 1,940.075 | 0.192808 | -441.411297 | -441.400245 | -441.399301 | -441.449424 | 38.36 | CC(CCC[NH3+])C([O-])=O | CC(CCC[NH3+])C(=O)[O-] | false | CCCCC(C)C(C)C | 131.175 | 31.1601 | -1.6055 | 2 | 1 | |
109,386 | 2.99787 | 1.13034 | 0.91622 | 1.2851 | 87.78 | -0.214 | -0.0079 | 0.2061 | 1,337.0212 | 0.183791 | -387.097706 | -387.088759 | -387.087815 | -387.131321 | 34.167 | OCC1=CCCCC=C1 | OCC1=CCCCC=C1 | true | CCC1CCCCCC1 | C1=CCCCC=C1 | 124.183 | 38.1598 | 1.6452 | 1 | 1 |
110,107 | 1.76365 | 1.50298 | 1.03492 | 0.2386 | 76.5 | -0.2296 | 0.0747 | 0.3043 | 1,284.53 | 0.17821 | -461.314383 | -461.303512 | -461.302568 | -461.349963 | 38.78 | COC1C(OC)C1(C)O | COC1C(OC)C1(C)O | true | CCC1C(CC)C1(C)C | C1CC1 | 132.159 | 32.2178 | -0.219 | 3 | 1 |
14,856 | 3.0239 | 1.63657 | 1.19067 | 4.5749 | 65.07 | -0.2501 | 0.0215 | 0.2716 | 994.7059 | 0.131833 | -379.902219 | -379.894242 | -379.893298 | -379.935455 | 28.364 | OCC1NCC1C#N | N#CC1CNC1CO | false | CCC1CCC1CC | C1CNC1 | 112.132 | 27.9795 | -0.90972 | 3 | 2 |
17,285 | 4.46281 | 1.24118 | 1.16086 | 2.4225 | 68.05 | -0.2364 | 0.074 | 0.3104 | 1,090.5898 | 0.152095 | -384.885758 | -384.877465 | -384.876521 | -384.919787 | 30.743 | OC1CC1OC1CC1 | OC1CC1OC1CC1 | true | CC1CC1CC1CC1 | C1CC1OC1CC1 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
117,007 | 4.87146 | 0.52869 | 0.48436 | 3.2956 | 91.85 | -0.251 | -0.0419 | 0.2091 | 2,340.9737 | 0.179221 | -387.096166 | -387.084895 | -387.083951 | -387.134795 | 38.273 | CCCC(=O)C#CCC | CCC#CC(=O)CCC | false | CCCCC(C)CCC | 124.183 | 37.982 | 1.769 | 1 | 0 | |
82,261 | 3.13069 | 1.4036 | 1.07453 | 3.5635 | 80.96 | -0.2423 | -0.0518 | 0.1905 | 1,107.4345 | 0.137192 | -380.871653 | -380.863815 | -380.862871 | -380.903945 | 30.002 | CC1N2CC2C=C1C#N | CC1C(C#N)=CC2CN21 | false | CCC1CC2CC2C1C | C1=CC2CN2C1 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
43,622 | 5.02538 | 0.86889 | 0.78845 | 3.0075 | 81.56 | -0.2572 | 0.0316 | 0.2888 | 1,472.5303 | 0.171943 | -403.142111 | -403.133724 | -403.13278 | -403.175994 | 31.647 | N=C1CC(O1)C1CCC1 | N=C1CC(C2CCC2)O1 | false | CC1CC(C2CCC2)C1 | N=C1CC(C2CCC2)O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
23,561 | 2.42846 | 1.59082 | 1.08618 | 1.1675 | 74.49 | -0.2369 | -0.0053 | 0.2317 | 1,095.694 | 0.124439 | -433.932674 | -433.924821 | -433.923877 | -433.965047 | 30.096 | ON=C1C2NC2C11CN1 | ON=C1C2NC2C12CN2 | false | CCC1C2CC2C12CC2 | N=C1C2NC2C12CN2 | 125.131 | 30.6669 | -1.4874 | 4 | 3 |
69,634 | 3.51989 | 1.21437 | 1.17547 | 3.7793 | 77.91 | -0.2321 | -0.0402 | 0.1919 | 1,128.0744 | 0.145809 | -401.874839 | -401.866548 | -401.865604 | -401.907531 | 31.833 | CC12CC1C1(CN21)C=O | CC12CC1C1(C=O)CN21 | false | CCC12CC1C1(C)CC12 | C1C2C1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
35,095 | 3.07069 | 1.55752 | 1.20128 | 4.6077 | 72.95 | -0.2466 | -0.0107 | 0.2358 | 1,014.218 | 0.127318 | -396.927013 | -396.919807 | -396.918863 | -396.959125 | 27.061 | N#CC1N=CN2CCC12 | N#CC1N=CN2CCC12 | true | CCC1CCC2CCC12 | C1=NCC2CCN12 | 121.143 | 33.004 | -0.00522 | 3 | 0 |
44,304 | 3.94209 | 1.76639 | 1.56295 | 4.5771 | 66.15 | -0.2501 | 0.007 | 0.2571 | 841.6763 | 0.115689 | -420.61694 | -420.611311 | -420.610367 | -420.646841 | 23.745 | O=C1OC2C3C4C3C1C24 | O=C1OC2C3C1C1C2C31 | false | CC1CC2C3C1C1C2C31 | O=C1OC2C3C1C1C2C31 | 122.123 | 27.33 | 0.0336 | 2 | 0 |
23,679 | 3.94616 | 1.99133 | 1.32347 | 2.5468 | 54.52 | -0.2693 | -0.0392 | 0.2301 | 808.5883 | 0.074216 | -438.759329 | -438.753602 | -438.752658 | -438.78931 | 21.676 | OC1=NC(F)=NC=C1 | Oc1ccnc(F)n1 | false | CC1CCCC(C)C1 | c1cncnc1 | 114.079 | 23.6548 | 0.3213 | 3 | 1 |
48,492 | 2.10676 | 1.62626 | 1.18954 | 2.9138 | 69.36 | -0.2452 | -0.0545 | 0.1907 | 1,085.1546 | 0.134157 | -458.980842 | -458.972121 | -458.971177 | -459.015174 | 30.881 | O=CC1(CCCO1)C=O | O=CC1(C=O)CCCO1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
96,257 | 2.36215 | 1.54222 | 1.04421 | 0.8935 | 80 | -0.2349 | -0.0056 | 0.2293 | 1,195.619 | 0.183363 | -424.206654 | -424.198011 | -424.197067 | -424.23957 | 33.691 | CC1COCC=CCO1 | CC1COCC=CCO1 | true | CC1CCCCCCC1 | C1=CCOCCOC1 | 128.171 | 35.373 | 0.9779 | 2 | 0 |
57,687 | 3.31309 | 0.96287 | 0.91933 | 2.033 | 76.25 | -0.2688 | 0.0026 | 0.2714 | 1,315.0349 | 0.146115 | -398.143726 | -398.133714 | -398.132769 | -398.179257 | 35.94 | CC(C)(NCC#N)C#N | CC(C)(C#N)NCC#N | false | CCCCC(C)(C)CC | 123.159 | 33.3077 | 0.40176 | 3 | 1 | |
102,920 | 2.59232 | 0.81526 | 0.64802 | 2.0118 | 79.88 | -0.2473 | -0.0362 | 0.2111 | 1,697.2086 | 0.154627 | -422.988724 | -422.978013 | -422.977069 | -423.025793 | 36.798 | COC(CCC#C)C=O | C#CCCC(C=O)OC | false | CCCCC(CC)CC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
58,092 | 2.17942 | 1.3724 | 1.23392 | 4.9404 | 70.29 | -0.2551 | 0.0202 | 0.2752 | 1,151.0227 | 0.169339 | -477.464236 | -477.454149 | -477.453205 | -477.498849 | 37.881 | CC([NH3+])C(C)(O)C([O-])=O | CC([NH3+])C(C)(O)C(=O)[O-] | false | CC(C)C(C)(C)C(C)C | 133.147 | 27.9809 | -2.8823 | 3 | 2 | |
110,427 | 3.52879 | 1.22779 | 1.03692 | 4.4737 | 75.18 | -0.2465 | 0.0038 | 0.2503 | 1,182.8313 | 0.147575 | -401.909521 | -401.901654 | -401.90071 | -401.942146 | 30.073 | CCC1C2C3C1C(=O)N23 | CCC1C2C(=O)N3C1C23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C2N13 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
51,671 | 4.11211 | 0.95519 | 0.8928 | 3.6752 | 80.82 | -0.2472 | 0.0304 | 0.2777 | 1,355.843 | 0.172413 | -403.148528 | -403.140113 | -403.139168 | -403.182903 | 31.656 | O=CNC1CC2CCC12 | O=CNC1CC2CCC21 | false | CCCC1CC2CCC12 | C1CC2CCC12 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
77,405 | 2.25287 | 2.0415 | 1.27977 | 2.1019 | 60.21 | -0.2317 | 0.0542 | 0.2859 | 951.5978 | 0.110037 | -494.788153 | -494.78015 | -494.779205 | -494.820149 | 31.017 | OC1C2(O)C3OC2C13O | OC1C2(O)C3OC2C13O | true | CC1C2(C)C3CC2C13C | C1C2C3OC2C13 | 130.099 | 24.5674 | -2.3959 | 4 | 3 |
31,807 | 4.53526 | 0.96684 | 0.85499 | 1.8088 | 88.44 | -0.2049 | -0.0096 | 0.1953 | 1,395.7347 | 0.161557 | -382.147769 | -382.1392 | -382.138256 | -382.181333 | 32.745 | CCC1=CN=C(N)C=C1 | CCc1ccc(N)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 122.171 | 38.0274 | 1.2262 | 2 | 1 |
1,222 | 7.28478 | 1.46278 | 1.28107 | 4.8085 | 56.94 | -0.2503 | -0.0292 | 0.221 | 914.0963 | 0.110889 | -361.723581 | -361.715618 | -361.714674 | -361.756517 | 26.582 | CC(=O)COC=N | CC(=O)COC=N | true | CCCCC(C)C | 101.105 | 25.4167 | 0.19907 | 3 | 1 | |
75,480 | 2.94875 | 1.07924 | 0.83033 | 4.095 | 80.24 | -0.2487 | 0.0074 | 0.2561 | 1,378.5409 | 0.158499 | -423.072311 | -423.063204 | -423.06226 | -423.107178 | 32.632 | CC1=CCCC1OC=O | CC1=CCCC1OC=O | true | CCCC1CCCC1C | C1=CCCC1 | 126.155 | 33.928 | 1.2681 | 2 | 0 |
67,905 | 2.4853 | 1.97443 | 1.39553 | 3.9623 | 69.26 | -0.2604 | 0.0204 | 0.2807 | 945.2908 | 0.123453 | -437.831299 | -437.823965 | -437.823021 | -437.862817 | 28.883 | CC12OC(=N)C1C1OC21 | CC12OC(=N)C1C1OC12 | false | CC1CC2(C)C3CC3C12 | N=C1OC2C3OC3C12 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
110,928 | 2.61529 | 1.02577 | 0.88822 | 1.2037 | 86.01 | -0.2464 | 0.0766 | 0.323 | 1,445.422 | 0.205701 | -388.254713 | -388.244992 | -388.244048 | -388.289626 | 36.54 | CCC1C2CC(CO)C12 | CCC1C2CC(CO)C12 | true | CCC1CC2C(CC)C12 | C1CC2CC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
11,790 | 3.99291 | 1.61933 | 1.50283 | 1.8083 | 73.93 | -0.2343 | 0.0783 | 0.3125 | 946.0883 | 0.178518 | -348.98922 | -348.981833 | -348.980889 | -349.020724 | 29.361 | CCC12CC(C1)OC2 | CCC12COC(C1)C2 | false | CCC12CCC(C1)C2 | C1OC2CC1C2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
13,557 | 2.61588 | 1.63435 | 1.12977 | 2.6093 | 75.79 | -0.2414 | -0.017 | 0.2244 | 1,110.5698 | 0.174759 | -349.007595 | -348.99818 | -348.997236 | -349.042274 | 33.589 | CC(C=O)C1CC1C | CC(C=O)C1CC1C | true | CCC(C)C1CC1C | C1CC1 | 112.172 | 32.499 | 1.4774 | 1 | 0 |
118,735 | 2.93677 | 0.94253 | 0.83738 | 3.0331 | 84.39 | -0.2564 | 0.0329 | 0.2892 | 1,504.7579 | 0.192737 | -404.369769 | -404.359839 | -404.358895 | -404.404921 | 37.01 | CCCC1(C)CC(=N)O1 | CCCC1(C)CC(=N)O1 | true | CCCC1(C)CC(C)C1 | N=C1CCO1 | 127.187 | 36.7417 | 1.94277 | 2 | 1 |
44,962 | 2.46717 | 1.7414 | 1.54572 | 3.7323 | 77.15 | -0.2327 | 0.0336 | 0.2663 | 979.4683 | 0.175904 | -403.21757 | -403.210446 | -403.209502 | -403.248768 | 29.635 | O=C1NC2CC1CCC2 | O=C1NC2CCCC1C2 | false | CC1CC2CCCC1C2 | O=C1NC2CCCC1C2 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
3,282 | 5.44722 | 2.57433 | 2.09719 | 3.725 | 57.35 | -0.2428 | 0.0286 | 0.2714 | 635.9149 | 0.115405 | -324.582824 | -324.577036 | -324.576092 | -324.612389 | 22.089 | O=C1NC2CCC12 | O=C1NC2CCC12 | true | CC1CC2CCC12 | O=C1NC2CCC12 | 97.117 | 24.6547 | -0.1052 | 1 | 1 |
37,386 | 3.05576 | 2.11627 | 1.9026 | 2.1453 | 65.21 | -0.2295 | 0.0685 | 0.2979 | 790.2116 | 0.128167 | -437.835351 | -437.829746 | -437.828802 | -437.864998 | 24.425 | N1C2C1C1OC3C(O1)C23 | N1C2C3OC4C(O3)C4C12 | false | C1C2C3CC4C(C3)C4C12 | N1C2C3OC4C(O3)C4C12 | 125.127 | 27.7357 | -0.9197 | 3 | 1 |
127,952 | 3.9358 | 1.14062 | 0.89419 | 0.4105 | 83.78 | -0.2236 | -0.0636 | 0.16 | 1,290.903 | 0.135929 | -414.173315 | -414.164675 | -414.16373 | -414.206681 | 31.491 | CN=C1NN=NC(C)=C1 | CN=c1cc(C)nn[nH]1 | false | CCC1CCCC(C)C1 | N=c1ccnn[nH]1 | 124.147 | 32.6067 | -0.35638 | 3 | 1 |
88,628 | 3.57562 | 1.10505 | 1.03935 | 1.4447 | 85.76 | -0.2178 | 0.0842 | 0.302 | 1,271.9606 | 0.194972 | -367.142124 | -367.133554 | -367.13261 | -367.175683 | 33.419 | CN1CC1C1C2CCC12 | CN1CC1C1C2CCC21 | false | CC1CC1C1C2CCC21 | C1NC1C1C2CCC21 | 123.199 | 36.122 | 0.9564 | 1 | 0 |
105,442 | 2.41225 | 1.49294 | 1.18559 | 2.4657 | 69.43 | -0.2457 | 0.0059 | 0.2516 | 1,065.6077 | 0.125705 | -434.080843 | -434.072561 | -434.071616 | -434.113902 | 30.511 | OCC1(CN=CN1)C#N | N#CC1(CO)CN=CN1 | false | CCC1(CC)CCCC1 | C1=NCCN1 | 125.131 | 31.9245 | -1.12742 | 4 | 2 |
64,024 | 2.112 | 1.84343 | 1.36905 | 1.2393 | 84.17 | -0.22 | 0.026 | 0.2461 | 1,061.1242 | 0.181966 | -387.091935 | -387.08318 | -387.082235 | -387.124602 | 35.298 | CC1(O)CC=CC11CC1 | CC1(O)CC=CC12CC2 | false | CC1(C)CCCC12CC2 | C1=CC2(CC1)CC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
9,160 | 8.06586 | 0.78033 | 0.71466 | 4.307 | 75.98 | -0.2645 | -0.0789 | 0.1856 | 1,450.4435 | 0.080169 | -381.282937 | -381.274299 | -381.273355 | -381.31677 | 29.291 | OCC(=O)C#CC#C | C#CC#CC(=O)CO | false | CCCCC(C)CC | 108.096 | 28.7018 | -0.8156 | 2 | 1 | |
121,892 | 2.58824 | 1.00203 | 0.77526 | 6.2384 | 79.85 | -0.2389 | 0.0354 | 0.2743 | 1,529.3305 | 0.193928 | -441.523949 | -441.51373 | -441.512786 | -441.559639 | 37.034 | C[NH2+]CCC(C)C([O-])=O | C[NH2+]CCC(C)C(=O)[O-] | false | CCCCC(C)C(C)C | 131.175 | 31.5044 | -2.0443 | 2 | 1 | |
126,314 | 2.95197 | 1.41565 | 1.03089 | 4.9275 | 74.71 | -0.265 | -0.0819 | 0.1831 | 1,139.8516 | 0.124183 | -437.902177 | -437.894129 | -437.893185 | -437.935155 | 29.629 | CCC1=CC=NOC1=O | CCc1ccnoc1=O | false | CCC1CCCCC1C | O=c1cccno1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
86,700 | 1.9434 | 1.68612 | 1.24896 | 4.5829 | 76.34 | -0.2395 | -0.0351 | 0.2043 | 1,100.1855 | 0.156957 | -423.034133 | -423.024941 | -423.023997 | -423.068362 | 33.277 | CC1CC(C=O)C1C=O | CC1CC(C=O)C1C=O | true | CCC1CC(C)C1CC | C1CCC1 | 126.155 | 32.889 | 0.6564 | 2 | 0 |
3,928 | 8.67861 | 2.15306 | 1.72509 | 3.4428 | 49.35 | -0.2798 | -0.0717 | 0.2081 | 642.5149 | 0.068393 | -355.518342 | -355.512942 | -355.511998 | -355.54774 | 18.643 | O=CN1C=NN=C1 | O=Cn1cnnc1 | false | CCC1CCCC1 | c1nnc[nH]1 | 97.077 | 22.1705 | -0.6836 | 4 | 0 |
16,506 | 3.72757 | 2.38675 | 1.83049 | 0.3732 | 75.59 | -0.2166 | 0.0207 | 0.2373 | 787.0143 | 0.155489 | -310.644202 | -310.637765 | -310.636821 | -310.674154 | 26.963 | CC12C=CC3CC1C23 | CC12C=CC3CC1C32 | false | CC12CCC3CC1C32 | C1=CC2C3CC1C23 | 106.168 | 32.334 | 1.8284 | 0 | 0 |
121,902 | 3.91114 | 0.63458 | 0.56333 | 4.4338 | 71.82 | -0.2507 | 0.0175 | 0.2681 | 1,898.4057 | 0.170116 | -477.45104 | -477.440623 | -477.439679 | -477.487708 | 36.689 | [NH3+]C(CCCO)C([O-])=O | [NH3+]C(CCCO)C(=O)[O-] | false | CCCCC(C)C(C)C | 133.147 | 28.0029 | -2.8807 | 3 | 2 | |
80,663 | 2.71971 | 1.80647 | 1.31409 | 5.044 | 72 | -0.2356 | 0.0533 | 0.2889 | 994.5534 | 0.149513 | -439.114994 | -439.107306 | -439.106362 | -439.147631 | 29.363 | CN1C2CC(C2)OC1=O | CN1C(=O)OC2CC1C2 | false | CC1CC2CC(C2)C1C | O=C1NC2CC(C2)O1 | 127.143 | 31.054 | 0.5994 | 2 | 0 |
29,162 | 3.18281 | 1.47428 | 1.0088 | 3.1473 | 71.31 | -0.1937 | -0.047 | 0.1467 | 1,088.225 | 0.101978 | -470.061511 | -470.053432 | -470.052488 | -470.093869 | 30.606 | NC1=COC(=O)C(N)=N1 | Nc1coc(=O)c(N)n1 | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 127.103 | 31.5978 | -0.8008 | 5 | 2 |
119,189 | 1.87686 | 1.17219 | 0.83625 | 0.8185 | 93.37 | -0.2355 | 0.0573 | 0.2928 | 1,520.0674 | 0.203019 | -351.122308 | -351.111514 | -351.11057 | -351.158158 | 40.032 | CCCC1(CC1C)C#C | C#CC1(CCC)CC1C | false | CCCC1(CC)CC1C | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
16,116 | 3.9948 | 1.73106 | 1.47733 | 5.2403 | 69.01 | -0.245 | 0.0305 | 0.2755 | 878.028 | 0.13312 | -342.784442 | -342.777526 | -342.776582 | -342.815517 | 26.553 | N#CC12CC1CCN2 | N#CC12CC1CCN2 | true | CCC12CCCC1C2 | C1CC2CC2N1 | 108.144 | 29.0707 | 0.26198 | 2 | 1 |
117,564 | 2.68576 | 1.0086 | 0.81134 | 3.2164 | 76.7 | -0.251 | 0.0263 | 0.2774 | 1,462.4436 | 0.158338 | -419.184309 | -419.174528 | -419.173584 | -419.219884 | 34.353 | CCNC(C#N)C1CO1 | CCNC(C#N)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
57,898 | 3.0063 | 1.02062 | 0.96603 | 1.9315 | 77.96 | -0.2399 | -0.0398 | 0.2001 | 1,337.8356 | 0.168601 | -440.270484 | -440.260606 | -440.259662 | -440.305584 | 36.114 | CC(O)C(=O)C1CN1C | CC(O)C(=O)C1CN1C | true | CC(C)C(C)C1CC1C | C1CN1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
64,961 | 3.14387 | 1.19071 | 0.99004 | 2.0363 | 69.85 | -0.2519 | -0.0455 | 0.2064 | 1,214.9636 | 0.133095 | -458.929271 | -458.920293 | -458.919349 | -458.963804 | 32.077 | CC1(CO1)C(=O)C1CO1 | CC1(C(=O)C2CO2)CO1 | false | CC(C1CC1)C1(C)CC1 | O=C(C1CO1)C1CO1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
77,985 | 2.80162 | 1.28819 | 1.04504 | 3.9657 | 82.38 | -0.2346 | 0.0095 | 0.2441 | 1,203.8641 | 0.159453 | -382.044842 | -382.035979 | -382.035035 | -382.078031 | 33.646 | CC1C2C(C)NC12C#N | CC1NC2(C#N)C(C)C12 | false | CCC12CC(C)C1C2C | C1NC2CC12 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
40,188 | 3.29105 | 1.42646 | 1.20079 | 2.4425 | 78.21 | -0.2203 | 0.0822 | 0.3024 | 1,086.2913 | 0.172906 | -403.10813 | -403.100539 | -403.099595 | -403.140086 | 30.63 | C1OC11CCC2CN2C1 | C1CC2(CO2)CN2CC12 | false | C1CC2(CC2)CC2CC12 | C1CC2(CO2)CN2CC12 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
133,409 | 3.29185 | 1.36891 | 0.96685 | 0.574 | 58.65 | -0.2573 | -0.0697 | 0.1876 | 1,045.7098 | 0.064567 | -537.900762 | -537.893987 | -537.893043 | -537.932321 | 25.258 | FC1=CC(=N)C(F)=NO1 | N=c1cc(F)onc1F | false | CC1CCC(C)C(C)C1 | N=c1cconc1 | 132.069 | 22.2737 | 0.43227 | 3 | 1 |
109,617 | 2.5237 | 1.06191 | 0.9745 | 5.184 | 84.84 | -0.2416 | 0.0296 | 0.2712 | 1,366.5382 | 0.180158 | -383.260146 | -383.249551 | -383.248607 | -383.295811 | 37.935 | CCC1N(C)C1(C)C#N | CCC1N(C)C1(C)C#N | true | CCC1C(C)C1(C)CC | C1CN1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
92,141 | 2.74397 | 1.75123 | 1.54731 | 2.3288 | 76.66 | -0.2239 | 0.0698 | 0.2937 | 957.1484 | 0.174976 | -403.144529 | -403.137378 | -403.136434 | -403.17624 | 29.459 | OC1CC2CC3C1N3C2 | OC1CC2CC3C1N3C2 | true | CC1CC2CC3C(C2)C13 | C1CC2C3CC1CN23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
112,386 | 2.17398 | 1.58266 | 1.00708 | 2.3504 | 67.45 | -0.2626 | -0.0467 | 0.2159 | 1,162.9882 | 0.122921 | -475.046752 | -475.038119 | -475.037175 | -475.081067 | 30.563 | COC1OC(=N)CC1=O | COC1OC(=N)CC1=O | true | CCC1CC(C)CC1C | N=C1CC(=O)CO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
40,735 | 3.61635 | 1.09215 | 1.02441 | 1.8183 | 81.34 | -0.2614 | 0.079 | 0.3404 | 1,253.8501 | 0.18432 | -387.065954 | -387.057908 | -387.056964 | -387.099006 | 31.464 | C1OC1C1CC2CC2C1 | C1C2CC(C3CO3)CC12 | false | C1CC1C1CC2CC2C1 | C1C2CC(C3CO3)CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
64,178 | 2.1972 | 1.49205 | 1.38159 | 4.7911 | 75.44 | -0.2496 | 0.0271 | 0.2767 | 1,075.268 | 0.157923 | -419.206081 | -419.196515 | -419.195571 | -419.239619 | 36.545 | CC1(O)CCC1(N)C#N | CC1(O)CCC1(N)C#N | true | CCC1(C)CCC1(C)C | C1CCC1 | 126.159 | 32.3892 | -0.24772 | 3 | 2 |
31,327 | 2.90514 | 1.27391 | 0.89198 | 4.3918 | 75.88 | -0.2187 | -0.0496 | 0.1691 | 1,235.8106 | 0.112952 | -453.984046 | -453.97558 | -453.974635 | -454.017858 | 29.389 | CNC1=C(OC=N1)C=O | CNc1ncoc1C=O | false | CCC1CCCC1CC | c1cocn1 | 126.115 | 31.4372 | 0.5288 | 4 | 1 |
5,750 | 4.93564 | 1.77827 | 1.39367 | 1.4728 | 68.91 | -0.2081 | 0.0342 | 0.2422 | 861.0618 | 0.121047 | -362.657305 | -362.650705 | -362.64976 | -362.688177 | 25.322 | OC1CN2C=CC=C12 | OC1Cn2cccc21 | false | CC1CC2CCCC12 | c1cc2n(c1)CC2 | 109.128 | 29.3918 | 0.5351 | 2 | 1 |
100,461 | 3.62865 | 0.58787 | 0.57505 | 1.5828 | 78.08 | -0.258 | 0.0199 | 0.2779 | 1,986.5557 | 0.156188 | -460.12103 | -460.110138 | -460.109193 | -460.1586 | 38.308 | CC(O)C#CC(O)CO | CC(O)C#CC(O)CO | true | CCC(C)CCC(C)C | 130.143 | 32.5494 | -1.2762 | 3 | 3 | |
11,793 | 4.14193 | 1.73113 | 1.60014 | 1.4736 | 67.06 | -0.24 | 0.0768 | 0.3168 | 873.2853 | 0.154611 | -384.903601 | -384.896447 | -384.895503 | -384.93497 | 27.813 | COC12CC(C1)OC2 | COC12COC(C1)C2 | false | CCC12CCC(C1)C2 | C1OC2CC1C2 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
23,202 | 2.403 | 1.4226 | 0.99429 | 0.9039 | 77.17 | -0.2306 | 0.0121 | 0.2428 | 1,207.0978 | 0.145744 | -438.99675 | -438.987792 | -438.986848 | -439.030524 | 33.265 | COC12CC1CC2=NO | COC12CC1CC2=NO | true | CCC1CC2CC12CC | N=C1CC2CC12 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
63,516 | 3.046 | 1.29858 | 1.2952 | 1.1998 | 84.01 | -0.2434 | 0.0761 | 0.3196 | 1,125.5275 | 0.181802 | -387.018499 | -387.009992 | -387.009048 | -387.051051 | 34.161 | CC1(O)CC11C2CC1C2 | CC1(O)CC12C1CC2C1 | false | CC1(C)CC12C1CC2C1 | C1C2CC1C21CC1 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
86,351 | 2.57617 | 1.21421 | 0.9139 | 1.4183 | 84.28 | -0.2502 | 0.0517 | 0.3018 | 1,326.8844 | 0.180755 | -387.048815 | -387.039039 | -387.038095 | -387.083236 | 37.142 | CC1CC(O)C1CC#C | C#CCC1C(C)CC1O | false | CCCC1C(C)CC1C | C1CCC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
130,277 | 5.90085 | 0.99209 | 0.84994 | 4.0675 | 69.46 | -0.2257 | -0.0155 | 0.2101 | 1,274.5484 | 0.102978 | -466.191251 | -466.183276 | -466.182332 | -466.224281 | 29.005 | NC1=NOC(NC=N)=N1 | N=CNc1nc(N)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 127.107 | 31.1168 | -0.32923 | 5 | 3 |
24,575 | 2.21771 | 2.10225 | 1.24804 | 0.5024 | 79.45 | -0.2104 | -0.0185 | 0.1919 | 977.7725 | 0.113638 | -416.803116 | -416.795677 | -416.794733 | -416.835209 | 27.886 | O1C=NC=CC=CN=C1 | c1ccncocnc1 | false | C1CCCCCCCC1 | c1ccncocnc1 | 122.127 | 31.926 | 1.194 | 3 | 0 |
15,357 | 6.21132 | 0.911 | 0.87635 | 1.7713 | 70.69 | -0.2514 | 0.0512 | 0.3026 | 1,306.5132 | 0.141134 | -363.79256 | -363.783835 | -363.782891 | -363.826571 | 31.474 | OCC1NC1CC#C | C#CCC1NC1CO | false | CCCC1CC1CC | C1CN1 | 111.144 | 31.2475 | -0.6576 | 2 | 2 |
25,721 | 2.76634 | 1.57672 | 1.01102 | 1.7702 | 72.62 | -0.2159 | -0.043 | 0.1729 | 1,106.5693 | 0.112739 | -454.011409 | -454.002983 | -454.002039 | -454.044991 | 30.303 | CC(=O)C1=C(N)N=CO1 | CC(=O)c1ocnc1N | false | CC(C)C1CCCC1C | c1cocn1 | 126.115 | 30.9199 | 0.4594 | 4 | 1 |
14,080 | 3.98273 | 1.62117 | 1.35976 | 4.3344 | 58.54 | -0.2736 | -0.0154 | 0.2582 | 908.6347 | 0.10601 | -419.677586 | -419.670296 | -419.669352 | -419.709286 | 26.196 | CC1OC11COC1=O | CC1OC12COC2=O | false | CC1CCC12CC2C | O=C1OCC12CO2 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
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