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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
61,804 | 3.0472 | 0.88718 | 0.84267 | 2.953 | 79.29 | -0.2499 | -0.0215 | 0.2284 | 1,465.9619 | 0.178781 | -424.222966 | -424.212587 | -424.211643 | -424.259142 | 37.072 | CC(CC=O)C1(C)CO1 | CC(CC=O)C1(C)CO1 | true | CCCC(C)C1(C)CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
94,213 | 3.26169 | 1.08804 | 0.98436 | 2.7502 | 75.49 | -0.2431 | 0.0214 | 0.2645 | 1,243.6768 | 0.158505 | -419.198666 | -419.189248 | -419.188304 | -419.23297 | 34.889 | CC1(CC#N)NCC1O | CC1(CC#N)NCC1O | true | CCCC1(C)CCC1C | C1CNC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
94,339 | 2.62512 | 1.40715 | 1.10288 | 4.0975 | 81.73 | -0.215 | 0.0278 | 0.2429 | 1,150.9556 | 0.15907 | -382.044276 | -382.035491 | -382.034547 | -382.077662 | 32.959 | CN1CCC11CC1C#N | CN1CCC12CC2C#N | false | CCC1CC12CCC2C | C1CC2(CC2)N1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
23,641 | 4.2037 | 2.01525 | 1.36221 | 3.8726 | 52.13 | -0.2736 | -0.0813 | 0.1923 | 780.2996 | 0.061265 | -454.775252 | -454.76939 | -454.768445 | -454.805695 | 21.172 | FC1=NC(=N)OC=N1 | N=c1nc(F)nco1 | false | CC1CCCC(C)C1 | N=c1ncnco1 | 115.067 | 20.1107 | -0.31183 | 4 | 1 |
118,712 | 3.21537 | 1.19656 | 0.97525 | 2.0053 | 72.43 | -0.2526 | 0.0684 | 0.321 | 1,242.9434 | 0.15764 | -460.070997 | -460.062293 | -460.061349 | -460.105397 | 32.635 | COCC1(O)C2CC1O2 | COCC1(O)C2CC1O2 | true | CCCC1(C)C2CC1C2 | C1C2CC1O2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
36,499 | 3.8542 | 1.02046 | 0.85028 | 1.5861 | 82.75 | -0.2468 | 0.0204 | 0.2673 | 1,355.4919 | 0.158817 | -385.862929 | -385.854273 | -385.853329 | -385.896472 | 32.962 | C#CCC1CC=CCO1 | C#CCC1CC=CCO1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
7,558 | 3.5167 | 1.27558 | 1.098 | 1.6598 | 65.42 | -0.2394 | 0.0762 | 0.3156 | 1,134.0756 | 0.151094 | -422.037588 | -422.028409 | -422.027465 | -422.071392 | 33.22 | COCC1(O)CC1O | COCC1(O)CC1O | true | CCCC1(C)CC1C | C1CC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
5,706 | 5.10998 | 2.2098 | 1.5657 | 0.7398 | 55.49 | -0.1858 | 0.018 | 0.2037 | 734.6389 | 0.085442 | -418.455452 | -418.449636 | -418.448691 | -418.485382 | 21.911 | C1OC2=C(O1)C=CO2 | c1cc2c(o1)OCO2 | false | C1CC2CCCC2C1 | c1cc2c(o1)OCO2 | 112.084 | 24.831 | 1.0083 | 3 | 0 |
61,135 | 6.25137 | 0.59789 | 0.55708 | 4.8302 | 85.4 | -0.2669 | -0.0425 | 0.2244 | 1,839.0939 | 0.097972 | -399.499227 | -399.489635 | -399.48869 | -399.534438 | 33.498 | OC(CC#N)C#CC#C | C#CC#CC(O)CC#N | false | CCCCC(C)CCC | 119.123 | 32.8458 | -0.10242 | 2 | 1 | |
9,451 | 2.92863 | 1.80565 | 1.70721 | 3.9262 | 59.69 | -0.2751 | -0.0183 | 0.2567 | 828.1418 | 0.095886 | -394.771609 | -394.764052 | -394.763108 | -394.803559 | 26.969 | NC1(COC1=N)C#N | N#CC1(N)COC1=N | false | CCC1(C)CCC1C | N=C1CCO1 | 111.104 | 26.2101 | -0.78505 | 4 | 2 |
15,592 | 2.68299 | 2.0428 | 1.44605 | 3.623 | 67.06 | -0.2754 | 0.0237 | 0.2991 | 905.2598 | 0.14385 | -363.893031 | -363.885248 | -363.884304 | -363.925898 | 28.646 | OC1CCCC1C#N | N#CC1CCCC1O | false | CCC1CCCC1C | C1CCCC1 | 111.144 | 28.9608 | 0.67098 | 2 | 1 |
87,361 | 2.00665 | 1.58616 | 1.11035 | 2.9059 | 77.4 | -0.2343 | -0.0176 | 0.2167 | 1,165.4144 | 0.156885 | -423.021256 | -423.011951 | -423.011007 | -423.055604 | 34.492 | CC1CC(=O)C11CC1O | CC1CC(=O)C12CC2O | false | CC1CC(C)C12CC2C | O=C1CCC12CC2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
114,517 | 2.48503 | 1.31262 | 1.0267 | 1.66 | 85.46 | -0.2337 | 0.0757 | 0.3094 | 1,293.5838 | 0.205627 | -388.26372 | -388.254413 | -388.253468 | -388.298004 | 35.463 | CCC1OC2CC(C)C12 | CCC1OC2CC(C)C12 | true | CCC1CC2CC(C)C12 | C1CC2OCC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
105,681 | 1.78766 | 1.55326 | 1.22192 | 1.6303 | 68.45 | -0.2387 | -0.0385 | 0.2002 | 1,128.4616 | 0.146081 | -476.189905 | -476.180362 | -476.179418 | -476.225211 | 33.992 | OCC1(NCC1O)C=O | O=CC1(CO)NCC1O | false | CCC1(CC)CCC1C | C1CNC1 | 131.131 | 29.8903 | -2.1195 | 4 | 3 |
29,181 | 2.31701 | 1.88305 | 1.03881 | 7.4197 | 62.35 | -0.2058 | -0.0218 | 0.184 | 1,035.225 | 0.088616 | -489.943427 | -489.935099 | -489.934155 | -489.976588 | 29.454 | OC1=CNC(=O)N1C=O | O=Cn1c(O)c[nH]c1=O | false | CCC1C(C)CCC1C | O=c1[nH]cc[nH]1 | 128.087 | 28.866 | -1.0797 | 4 | 2 |
101,966 | 1.78798 | 1.43965 | 1.39523 | 3.9002 | 69.63 | -0.2753 | -0.0674 | 0.2079 | 1,081.2651 | 0.095723 | -436.633825 | -436.623968 | -436.623024 | -436.668989 | 33.491 | COC(C=O)(C#C)C#N | C#CC(C#N)(C=O)OC | false | CCC(CC)(CC)CC | 123.111 | 30.25 | -0.27272 | 3 | 0 | |
60,071 | 2.31394 | 1.12053 | 0.96441 | 4.7263 | 83.12 | -0.2713 | 0.0229 | 0.2942 | 1,362.1396 | 0.181662 | -383.266297 | -383.256372 | -383.255427 | -383.301223 | 36.688 | CC(C)CC1(CN1)C#N | CC(C)CC1(C#N)CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
38,073 | 3.23728 | 1.85988 | 1.33714 | 1.16 | 82.73 | -0.2123 | -0.028 | 0.1843 | 947.014 | 0.137968 | -384.678889 | -384.672263 | -384.671319 | -384.709619 | 27.428 | C1C2C=CC3=CCOC123 | C1=CC2CC23OCC=C13 | false | C1CC2CCC3CC23C1 | C1=CC2CC23OCC=C13 | 120.151 | 34.013 | 1.2715 | 1 | 0 |
123,699 | 2.7553 | 1.65465 | 1.11184 | 4.689 | 70.71 | -0.2354 | -0.0728 | 0.1626 | 1,009.7116 | 0.089667 | -452.739099 | -452.732099 | -452.731154 | -452.770898 | 26.125 | C1C2OC3=C(N=NO3)C12 | C1C2Oc3onnc3C12 | false | C1CC2CC3CC3C2C1 | C1C2Oc3onnc3C12 | 124.099 | 26.072 | 0.3179 | 4 | 0 |
125,365 | 3.35323 | 1.66603 | 1.12075 | 5.074 | 71.45 | -0.2304 | -0.0389 | 0.1915 | 1,006.86 | 0.102148 | -432.856975 | -432.849697 | -432.848753 | -432.888645 | 27.32 | CC1=CNC2=C1ON=N2 | Cc1c[nH]c2nnoc12 | false | CC1CCC2CCCC12 | c1cc2onnc2[nH]1 | 123.115 | 30.8917 | 0.85932 | 3 | 1 |
114,256 | 4.73311 | 0.80004 | 0.79076 | 1.2759 | 86.52 | -0.2594 | 0.0772 | 0.3366 | 1,559.0879 | 0.205865 | -388.265556 | -388.256242 | -388.255298 | -388.300029 | 35.576 | OCC1CC2(CCC2)C1 | OCC1CC2(CCC2)C1 | true | CCC1CC2(CCC2)C1 | C1CC2(C1)CCC2 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
68,999 | 2.95064 | 1.23565 | 1.10294 | 2.5015 | 79.75 | -0.2475 | 0.0758 | 0.3234 | 1,199.4696 | 0.170554 | -403.090262 | -403.08161 | -403.080666 | -403.123869 | 32.905 | CC12CCC1(N2)C1CO1 | CC12CCC1(C1CO1)N2 | false | CC12CCC1(C1CC1)C2 | C1CC2(C3CO3)NC12 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
78,611 | 3.21356 | 1.47713 | 1.2251 | 1.8272 | 72.07 | -0.2445 | 0.0519 | 0.2964 | 1,051.8078 | 0.146649 | -438.987334 | -438.979196 | -438.978252 | -439.01948 | 32.08 | CC1N2C3C(O)C2C13O | CC1N2C3C(O)C2C13O | true | CC1C2C3C(C)C2(C)C13 | C1C2C3CN2C13 | 127.143 | 29.8336 | -1.4531 | 3 | 2 |
6,115 | 2.96258 | 1.82583 | 1.51268 | 2.7464 | 60.84 | -0.2491 | -0.0305 | 0.2186 | 884.9555 | 0.127148 | -420.878314 | -420.86973 | -420.868786 | -420.91089 | 31.691 | CC1(O)CC(=O)C1O | CC1(O)CC(=O)C1O | true | CC1CC(C)(C)C1C | O=C1CCC1 | 116.116 | 26.2546 | -0.9289 | 3 | 2 |
41,688 | 4.07459 | 1.4941 | 1.27169 | 1.6933 | 72.12 | -0.241 | -0.0031 | 0.2379 | 982.8215 | 0.138965 | -417.989124 | -417.982452 | -417.981507 | -418.020025 | 26.556 | C1OCC23CN=CN2C13 | C1=NCC23COCC2N13 | false | C1CC2C3CCCC23C1 | C1=NCC23COCC2N13 | 124.143 | 32.536 | -0.5185 | 3 | 0 |
26,518 | 3.89913 | 1.46649 | 1.2259 | 4.0737 | 78.88 | -0.2145 | 0.0167 | 0.2312 | 1,029.539 | 0.138046 | -380.843198 | -380.83603 | -380.835085 | -380.874659 | 28.169 | CC12CC1N1C=NC=C21 | CC12CC1n1cncc12 | false | CC12CC1C1CCCC12 | c1ncn2c1C1CC12 | 120.155 | 33.233 | 1.0992 | 2 | 0 |
59,735 | 2.51035 | 1.33058 | 0.92188 | 2.8654 | 83.34 | -0.2558 | 0.03 | 0.2858 | 1,318.1051 | 0.195003 | -404.383353 | -404.374067 | -404.373123 | -404.417406 | 35.308 | CC(C)C1CCOC1=N | CC(C)C1CCOC1=N | true | CC(C)C1CCCC1C | N=C1CCCO1 | 127.187 | 36.6237 | 1.65617 | 2 | 1 |
6,742 | 7.13565 | 0.77978 | 0.73595 | 7.4515 | 68.28 | -0.2331 | 0.0073 | 0.2405 | 1,500.7405 | 0.129663 | -417.096561 | -417.087564 | -417.08662 | -417.13162 | 30.276 | CNC=[NH+]CC([O-])=O | CNC=[NH+]CC(=O)[O-] | false | CCCCCC(C)C | 116.12 | 25.9604 | -3.9354 | 2 | 2 | |
89,616 | 3.85436 | 1.11045 | 0.94695 | 2.2593 | 77.33 | -0.2489 | -0.0265 | 0.2224 | 1,282.025 | 0.156577 | -423.017613 | -423.008387 | -423.007443 | -423.051835 | 33.856 | CC1CC2(OC12)C(C)=O | CC(=O)C12CC(C)C1O2 | false | CC1CC2(C(C)C)CC12 | C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
33,084 | 6.25123 | 0.74645 | 0.67351 | 0.7956 | 79.92 | -0.1612 | 0.0716 | 0.2328 | 1,655.9699 | 0.159206 | -419.231292 | -419.22158 | -419.220635 | -419.265928 | 35.696 | CCNC1=CNC(O)=C1 | CCNc1c[nH]c(O)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 126.159 | 36.6212 | 1.1521 | 2 | 3 |
114,021 | 4.34716 | 0.63614 | 0.63197 | 2.7264 | 73.62 | -0.2749 | 0.0062 | 0.2811 | 1,772.3877 | 0.157685 | -460.158958 | -460.149178 | -460.148234 | -460.195141 | 34.198 | OCC1CC1COC=O | O=COCC1CC1CO | false | CCCCC1CC1CC | C1CC1 | 130.143 | 30.6988 | -0.2122 | 3 | 1 |
113,457 | 4.13466 | 0.94046 | 0.92689 | 2.0007 | 83.92 | -0.2272 | 0.0758 | 0.303 | 1,389.8986 | 0.183078 | -383.197746 | -383.18904 | -383.188096 | -383.231327 | 33.613 | CCC1NC11CC2NC12 | CCC1NC12CC1NC12 | false | CCC1CC12CC1CC12 | C1NC12CC1NC12 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
102,114 | 2.20869 | 1.28071 | 0.8934 | 3.0302 | 73.44 | -0.2471 | -0.0366 | 0.2106 | 1,327.5478 | 0.154994 | -460.131348 | -460.121116 | -460.120172 | -460.167708 | 35.186 | COC(C=O)C1OC1C | COC(C=O)C1OC1C | true | CCC(CC)C1CC1C | C1CO1 | 130.143 | 31.196 | -0.0124 | 3 | 0 |
62,107 | 3.69485 | 0.65757 | 0.58709 | 2.8688 | 87.61 | -0.247 | -0.0185 | 0.2285 | 1,908.3625 | 0.203437 | -388.293814 | -388.283275 | -388.282331 | -388.330675 | 37.763 | CC(CCC=O)C1CC1 | CC(CCC=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
78,424 | 5.00168 | 1.27546 | 1.24865 | 1.1381 | 83.54 | -0.2151 | 0.0932 | 0.3084 | 1,086.5597 | 0.173291 | -365.931376 | -365.924567 | -365.923623 | -365.962116 | 28.949 | CN1C2C1C1C3CC1C23 | CN1C2C3C4CC3C4C21 | false | CC1C2C3C4CC3C4C12 | C1C2C3C1C2C1NC13 | 121.183 | 33.916 | 0.5647 | 1 | 0 |
48,160 | 3.61328 | 0.8519 | 0.76668 | 0.6943 | 68.22 | -0.2592 | -0.0848 | 0.1744 | 1,453.468 | 0.123432 | -475.028877 | -475.020117 | -475.019172 | -475.064027 | 30.117 | O=CC(=O)NC1COC1 | O=CC(=O)NC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 129.115 | 28.8137 | -1.2997 | 3 | 1 |
15,779 | 4.59082 | 1.09525 | 0.9618 | 4.2724 | 68.92 | -0.249 | 0.0347 | 0.2837 | 1,189.82 | 0.142939 | -360.019676 | -360.011136 | -360.010192 | -360.053203 | 30.563 | NC(CC#N)C1CN1 | N#CCC(N)C1CN1 | false | CCCC(C)C1CC1 | C1CN1 | 111.148 | 29.9961 | -0.80082 | 3 | 2 |
46,233 | 2.68933 | 1.38648 | 1.11281 | 2.4834 | 77.71 | -0.2322 | -0.0314 | 0.2008 | 1,115.2261 | 0.122395 | -400.688076 | -400.679606 | -400.678662 | -400.721413 | 31.695 | O=C1CNC11CC1C#C | C#CC1CC12NCC2=O | false | CCC1CC12CCC2C | O=C1CNC12CC2 | 121.139 | 32.6807 | -0.4494 | 2 | 1 |
66,637 | 3.4204 | 1.8438 | 1.68884 | 0.2457 | 72.93 | -0.234 | 0.0915 | 0.3255 | 878.8089 | 0.150577 | -401.918473 | -401.912105 | -401.911161 | -401.948871 | 26.861 | CC12C3C4CC(C1O4)N23 | CC12C3OC4CC3N1C42 | false | CC12C3CC4CC3C1C42 | C1C2OC3C1N1C2C31 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
83,511 | 2.77726 | 1.3972 | 1.3432 | 0.2589 | 90.15 | -0.2209 | 0.0332 | 0.2541 | 1,140.1761 | 0.208099 | -351.181132 | -351.172764 | -351.17182 | -351.2134 | 34.065 | CC1C2CCC1C(C)=C2 | CC1=CC2CCC1C2C | false | CC1CC2CCC1C2C | C1=CC2CCC1C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
66,287 | 2.02603 | 1.71897 | 1.41654 | 2.8839 | 65.15 | -0.255 | -0.0643 | 0.1907 | 988.021 | 0.112773 | -453.961755 | -453.953548 | -453.952603 | -453.994637 | 30.317 | OC1(CNCC1=O)C#N | N#CC1(O)CNCC1=O | false | CCC1(C)CCCC1C | O=C1CCNC1 | 126.115 | 28.4395 | -1.58662 | 4 | 2 |
116,520 | 2.84335 | 1.24297 | 0.97738 | 3.6253 | 74.99 | -0.2492 | 0.0738 | 0.323 | 1,265.2516 | 0.183604 | -461.358009 | -461.349076 | -461.348132 | -461.391853 | 33.645 | OCC1OCCCCO1 | OCC1OCCCCO1 | true | CCC1CCCCCC1 | C1CCOCOC1 | 132.159 | 32.0118 | 0.1318 | 3 | 1 |
33,097 | 6.36879 | 0.7748 | 0.69984 | 0.5851 | 80.48 | -0.1989 | 0.03 | 0.2288 | 1,640.7025 | 0.158069 | -423.056334 | -423.047003 | -423.046058 | -423.090945 | 33.681 | CCOC1=COC(C)=C1 | CCOc1coc(C)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.155 | 34.614 | 1.98672 | 2 | 0 |
91,360 | 2.09618 | 1.9626 | 1.39442 | 1.7065 | 76.33 | -0.2489 | 0.0642 | 0.3131 | 1,031.4912 | 0.184992 | -424.237838 | -424.229771 | -424.228827 | -424.270178 | 32.423 | CC1CC2CC(O)C1O2 | CC1CC2CC(O)C1O2 | true | CC1CC2CC(C)C1C2 | C1CC2CCC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
28,544 | 3.19817 | 1.4077 | 0.97746 | 1.7041 | 68.61 | -0.2009 | -0.0127 | 0.1883 | 1,104.6895 | 0.102357 | -473.903409 | -473.895968 | -473.895024 | -473.934966 | 29.351 | OC1=CC=C(O)C(O)=N1 | Oc1ccc(O)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.099 | 29.2314 | 0.1984 | 4 | 3 |
49,364 | 1.7134 | 1.4638 | 0.97903 | 3.3624 | 69.16 | -0.2743 | -0.0643 | 0.21 | 1,200.0614 | 0.098547 | -436.694632 | -436.685934 | -436.68499 | -436.728968 | 29.923 | O=CC1C(C=O)C1C#N | N#CC1C(C=O)C1C=O | false | CCC1C(CC)C1CC | C1CC1 | 123.111 | 28.211 | -0.23002 | 3 | 0 |
29,528 | 3.20316 | 1.55248 | 1.06207 | 2.8328 | 70.96 | -0.1754 | 0.0499 | 0.2254 | 1,078.482 | 0.126666 | -437.892658 | -437.885009 | -437.884064 | -437.924892 | 29.028 | NC1=COC2=C1CCO2 | Nc1coc2c1CCO2 | false | CC1CCC2CCCC12 | c1cc2c(o1)OCC2 | 125.127 | 32.3194 | 0.7967 | 3 | 1 |
10,831 | 4.72038 | 1.47164 | 1.17195 | 4.2963 | 68.35 | -0.2342 | 0.0585 | 0.2927 | 1,020.99 | 0.156589 | -381.181698 | -381.17378 | -381.172836 | -381.213898 | 29.615 | CC1CNC(=O)NC1 | CC1CNC(=O)NC1 | true | CC1CCC(C)CC1 | O=C1NCCCN1 | 114.148 | 30.5654 | -0.0647 | 1 | 2 |
38,619 | 2.77378 | 2.24829 | 1.66351 | 1.9691 | 69.92 | -0.2162 | 0.0798 | 0.2959 | 842.4451 | 0.138536 | -421.764016 | -421.757886 | -421.756942 | -421.794159 | 26.084 | C1C2OC3C4OCC12C34 | C1OC2C3OC4CC14C23 | false | C1CC23CC2CC2C1C23 | C1OC2C3OC4CC14C23 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
25,764 | 2.89699 | 1.54537 | 1.00801 | 3.2425 | 70.45 | -0.1936 | 0.0073 | 0.2009 | 1,093.5349 | 0.11424 | -454.032721 | -454.024812 | -454.023868 | -454.064986 | 30.331 | NC(=O)C1=C(O)NC=C1 | NC(=O)c1cc[nH]c1O | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 126.115 | 30.9754 | -0.1808 | 2 | 3 |
30,027 | 3.23909 | 1.71594 | 1.1959 | 3.9858 | 81.35 | -0.2023 | -0.0224 | 0.1799 | 1,016.1624 | 0.13923 | -380.92392 | -380.916873 | -380.915929 | -380.955291 | 27.873 | CC1C=CC2=NC=CN12 | CC1C=Cc2nccn21 | false | CC1CCC2CCCC12 | C1=Cc2nccn2C1 | 120.155 | 35.972 | 1.4709 | 2 | 0 |
75,465 | 2.5129 | 1.54537 | 1.14457 | 1.7604 | 84.06 | -0.2311 | 0.025 | 0.2561 | 1,145.7979 | 0.183244 | -387.088227 | -387.079569 | -387.078625 | -387.121935 | 32.751 | CC1=CCCC11COC1 | CC1=CCCC12COC2 | false | CC1CCCC12CCC2 | C1=CC2(CC1)COC2 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
128,116 | 1.88009 | 1.73326 | 0.94491 | 2.4932 | 75.94 | -0.1915 | 0.0393 | 0.2307 | 1,229.3378 | 0.149387 | -435.272164 | -435.263003 | -435.262059 | -435.306596 | 33.044 | CNC1=C(CO)C=NN1 | CNc1[nH]ncc1CO | false | CCC1CCCC1CC | c1cn[nH]c1 | 127.147 | 34.0572 | -0.0563 | 3 | 3 |
124,241 | 2.63592 | 1.53737 | 0.98282 | 3.3726 | 73.44 | -0.2497 | -0.041 | 0.2087 | 1,154.6137 | 0.123918 | -434.103556 | -434.094769 | -434.093825 | -434.137848 | 30.764 | CC(=O)C1=C(C)NN=N1 | CC(=O)c1nn[nH]c1C | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 125.131 | 31.1242 | 0.31572 | 3 | 1 |
45,500 | 4.03361 | 1.29415 | 1.05304 | 3.1397 | 79.97 | -0.2492 | 0.0013 | 0.2505 | 1,137.4135 | 0.150443 | -401.982715 | -401.975498 | -401.974554 | -402.014514 | 28.641 | N=C1CC2=CCCC2O1 | N=C1CC2=CCCC2O1 | true | CC1CC2CCCC2C1 | N=C1CC2=CCCC2O1 | 123.155 | 34.5337 | 1.47277 | 2 | 1 |
29,987 | 3.51703 | 1.67378 | 1.14225 | 4.4309 | 73.56 | -0.1999 | 0.0052 | 0.2051 | 1,006.2415 | 0.115723 | -416.842838 | -416.835843 | -416.834899 | -416.87442 | 26.457 | CN1C=NC2=C1C=CO2 | Cn1cnc2occc21 | false | CC1CCC2CCCC12 | c1nc2occc2[nH]1 | 122.127 | 32.98 | 1.1663 | 3 | 0 |
83,546 | 3.01119 | 1.46772 | 1.27873 | 1.487 | 81.8 | -0.2502 | 0.0667 | 0.3169 | 1,078.4006 | 0.184253 | -387.063499 | -387.055563 | -387.054619 | -387.095395 | 32.48 | OC1C2CCC1C21CC1 | OC1C2CCC1C21CC1 | true | CC1C2CCC1C21CC1 | C1CC2CC1C21CC1 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
21,364 | 3.81987 | 2.02164 | 1.32199 | 4.0274 | 66.42 | -0.2015 | -0.0678 | 0.1337 | 822.0205 | 0.073112 | -393.601837 | -393.595327 | -393.594383 | -393.632626 | 23.759 | N1C=CC2=C1ON=N2 | c1cc2nnoc2[nH]1 | false | C1CC2CCCC2C1 | c1cc2nnoc2[nH]1 | 109.088 | 26.1547 | 0.5509 | 3 | 1 |
93,469 | 3.02963 | 1.40749 | 1.00114 | 3.0062 | 67.09 | -0.2616 | -0.0057 | 0.2558 | 1,126.2585 | 0.126592 | -471.255281 | -471.246933 | -471.245989 | -471.288731 | 30.511 | NC1CNC(=O)OC1=N | N=C1OC(=O)NCC1N | false | CC1CCC(C)C(C)C1 | N=C1CCNC(=O)O1 | 129.119 | 30.1858 | -0.96923 | 4 | 3 |
20,108 | 4.67922 | 1.56377 | 1.41091 | 0.4156 | 64.83 | -0.2511 | 0.0676 | 0.3188 | 907.9151 | 0.13003 | -383.675003 | -383.668012 | -383.667068 | -383.70651 | 26.329 | C1OC1C12CCC1O2 | C1OC1C12CCC1O2 | true | C1CC1C12CCC1C2 | C1OC1C12CCC1O2 | 112.128 | 26.578 | 0.3166 | 2 | 0 |
78,160 | 2.27424 | 1.89721 | 1.34851 | 3.2891 | 63.99 | -0.2768 | -0.027 | 0.2498 | 946.0208 | 0.101592 | -473.854606 | -473.847368 | -473.846424 | -473.88641 | 27.59 | OC1C2C1C(=O)OC2=N | N=C1OC(=O)C2C(O)C12 | false | CC1CC(C)C2C(C)C12 | N=C1OC(=O)C2CC12 | 127.099 | 26.8055 | -0.87263 | 4 | 2 |
111,182 | 2.8556 | 1.22016 | 0.97709 | 0.86 | 83 | -0.2487 | 0.0432 | 0.2919 | 1,254.9806 | 0.158317 | -385.792215 | -385.783645 | -385.7827 | -385.825541 | 32.762 | COC1C2CC1C2C#C | C#CC1C2CC1C2OC | false | CCC1C2CC1C2CC | C1C2CC1C2 | 122.167 | 34.717 | 0.9005 | 1 | 0 |
107,159 | 4.40587 | 0.98317 | 0.93417 | 1.951 | 79.85 | -0.2443 | 0.0765 | 0.3209 | 1,320.8383 | 0.17135 | -403.085779 | -403.077208 | -403.076264 | -403.119249 | 33.157 | OCC12CC3(CC3)C1N2 | OCC12CC3(CC3)C1N2 | true | CCC12CC1C1(CC1)C2 | C1CC12CC1NC12 | 125.171 | 33.0245 | -0.1268 | 2 | 2 |
51,923 | 8.92644 | 0.44517 | 0.44395 | 3.0003 | 88.93 | -0.2367 | -0.0255 | 0.2112 | 2,420.9283 | 0.156964 | -385.860806 | -385.85072 | -385.849776 | -385.899207 | 34.453 | O=CCCC#CC1CC1 | O=CCCC#CC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
48,363 | 3.35135 | 1.13263 | 0.99186 | 3.2605 | 80.21 | -0.2171 | -0.0195 | 0.1976 | 1,256.2231 | 0.170204 | -403.11651 | -403.107709 | -403.106764 | -403.150407 | 32.857 | O=CC1(CC1)N1CCC1 | O=CC1(N2CCC2)CC1 | false | CCC1(C2CCC2)CC1 | C1CN(C2CC2)C1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
39,049 | 2.47837 | 1.97695 | 1.34642 | 1.8888 | 80.22 | -0.2193 | 0.0038 | 0.2232 | 985.8245 | 0.162591 | -382.009482 | -382.002288 | -382.001344 | -382.040785 | 29.416 | C1C2C3NC3C=CCN12 | C1=CC2NC2C2CN2C1 | false | C1CC2CC2C2CC2C1 | C1=CC2NC2C2CN2C1 | 122.171 | 35.2127 | -0.4192 | 2 | 1 |
44,099 | 3.96682 | 1.45371 | 1.2157 | 2.4139 | 64.71 | -0.2709 | -0.0077 | 0.2633 | 979.4269 | 0.113324 | -457.735276 | -457.7286 | -457.727656 | -457.766428 | 26.052 | O=C1OC23COC2CC13 | O=C1OC23COC2CC13 | true | CC1CC23CCC2CC13 | O=C1OC23COC2CC13 | 126.111 | 26.67 | -0.2993 | 3 | 0 |
88,369 | 2.07135 | 1.37735 | 1.22457 | 2.6639 | 82.62 | -0.2642 | 0.0316 | 0.2958 | 1,194.2938 | 0.181685 | -383.270807 | -383.260695 | -383.259751 | -383.305266 | 37.988 | CC1CC1C(C)(N)C#N | CC1CC1C(C)(N)C#N | true | CCC(C)(C)C1CC1C | C1CC1 | 124.187 | 35.4764 | 0.88338 | 2 | 1 |
49,385 | 3.75838 | 1.5582 | 1.44158 | 4.8932 | 68.89 | -0.2425 | 0.0207 | 0.2632 | 921.4785 | 0.125688 | -437.835372 | -437.82876 | -437.827816 | -437.866457 | 26.172 | O=CN1C2C1C1CC2O1 | O=CN1C2C3CC(O3)C21 | false | CCC1C2C3CC(C3)C12 | C1C2OC1C1NC21 | 125.127 | 28.757 | -0.6333 | 2 | 0 |
124,284 | 4.38369 | 1.13152 | 0.90438 | 3.0289 | 63.78 | -0.2702 | -0.0927 | 0.1775 | 1,198.273 | 0.08722 | -489.882694 | -489.874618 | -489.873674 | -489.916454 | 28.11 | CC(=O)C1=NOC(=N)O1 | CC(=O)c1noc(=N)o1 | false | CC1CCC(C(C)C)C1 | N=c1ocno1 | 128.087 | 24.6282 | -0.05033 | 5 | 1 |
128,281 | 2.83601 | 1.55214 | 1.00945 | 3.2763 | 74.55 | -0.234 | -0.0557 | 0.1783 | 1,114.1558 | 0.113721 | -450.119601 | -450.111381 | -450.110437 | -450.153666 | 29.18 | CNC1=NC=NOC1=N | CNc1ncnoc1=N | false | CCC1CCCCC1C | N=c1cncno1 | 126.119 | 29.6994 | -0.40923 | 5 | 2 |
68,556 | 2.43424 | 1.91504 | 1.5443 | 2.5063 | 72.59 | -0.2378 | 0.0063 | 0.2441 | 926.1768 | 0.135321 | -421.760283 | -421.752816 | -421.751872 | -421.791678 | 30.209 | OC12CC(C=C1)C21CO1 | OC12C=CC(C1)C21CO1 | false | CC12CCC(C1)C21CC1 | C1=CC2CC1C21CO1 | 124.139 | 30.8798 | 0.0762 | 2 | 1 |
72,192 | 3.06112 | 2.02828 | 1.60408 | 0.2129 | 73.57 | -0.212 | 0.0707 | 0.2827 | 871.5454 | 0.150204 | -401.885932 | -401.879544 | -401.8786 | -401.916131 | 27.74 | OC12CN3CC4C(C14)C23 | OC12CN3CC4C(C41)C32 | false | CC12CC3CC4C(C31)C42 | C1C2C3C4CN1C4C23 | 123.155 | 30.7808 | -0.7089 | 2 | 1 |
29,075 | 2.55618 | 1.84885 | 1.24639 | 4.386 | 70.77 | -0.2517 | -0.0754 | 0.1763 | 955.8755 | 0.090817 | -452.78545 | -452.778414 | -452.77747 | -452.817098 | 26.26 | OC1=NC=CC=NC1=O | O=c1ncccnc1O | false | CC1CCCCCC1C | O=c1cncccn1 | 124.099 | 29.9668 | -0.4576 | 4 | 1 |
33,085 | 6.02384 | 0.78236 | 0.70047 | 1.4118 | 75.86 | -0.1699 | 0.066 | 0.236 | 1,589.6659 | 0.148626 | -435.306821 | -435.297696 | -435.296752 | -435.340909 | 33.767 | CCNC1=CNC(O)=N1 | CCNc1c[nH]c(O)n1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 127.147 | 34.4162 | 0.5471 | 3 | 3 |
121,602 | 4.56027 | 0.67663 | 0.59606 | 2.0709 | 75.46 | -0.2492 | -0.0536 | 0.1956 | 1,839.2425 | 0.156936 | -456.358931 | -456.348391 | -456.347447 | -456.395785 | 36.541 | COCCC(=O)C(N)=N | COCCC(=O)C(=N)N | false | CCCCC(C)C(C)C | 130.147 | 33.4141 | -0.47203 | 3 | 2 | |
47,671 | 2.17866 | 1.6761 | 1.06935 | 4.4154 | 73.96 | -0.2483 | -0.0298 | 0.2185 | 1,128.2009 | 0.148561 | -439.114829 | -439.106561 | -439.105617 | -439.148494 | 30.862 | N=C1CC(=O)CCCO1 | N=C1CC(=O)CCCO1 | true | CC1CCCCC(C)C1 | N=C1CC(=O)CCCO1 | 127.143 | 32.5367 | 0.73327 | 3 | 1 |
84,595 | 2.23666 | 2.02292 | 1.34349 | 1.6244 | 82.19 | -0.2291 | 0.0088 | 0.2379 | 1,038.9855 | 0.183012 | -387.088 | -387.079809 | -387.078865 | -387.11999 | 33.378 | CC1C=CC2CC1(C)O2 | CC1C=CC2CC1(C)O2 | true | CC1CCC2CC1(C)C2 | C1=CC2CC(C1)O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
98,155 | 2.33147 | 1.14628 | 1.09114 | 3.6329 | 71.21 | -0.2632 | -0.0385 | 0.2247 | 1,227.7744 | 0.130518 | -458.934347 | -458.923891 | -458.922947 | -458.969929 | 37.46 | CC(O)(C#C)C(=O)CO | C#CC(C)(O)C(=O)CO | false | CCC(C)C(C)(C)CC | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
114,143 | 4.88041 | 0.8942 | 0.82552 | 1.2707 | 88.5 | -0.2213 | 0.0324 | 0.2536 | 1,447.4338 | 0.169981 | -365.941577 | -365.932457 | -365.931513 | -365.975316 | 34.919 | CCC1CC2(NC12)C#C | C#CC12CC(CC)C1N2 | false | CCC1CC2(CC)CC12 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
37,126 | 3.53367 | 1.53469 | 1.43852 | 0.4553 | 84.24 | -0.1893 | 0.085 | 0.2743 | 1,012.0983 | 0.185216 | -349.891048 | -349.884021 | -349.883077 | -349.92181 | 30.538 | C1C2C1C13CC21CCC3 | C1CC23CC2(C1)C1CC13 | false | C1CC23CC2(C1)C1CC13 | C1CC23CC2(C1)C1CC13 | 120.195 | 34.931 | 2.1965 | 0 | 0 |
85,598 | 2.70775 | 1.39178 | 0.98377 | 1.9601 | 68.55 | -0.2542 | -0.0467 | 0.2075 | 1,154.9494 | 0.135801 | -459.014091 | -459.005868 | -459.004924 | -459.047282 | 30.876 | OC1CC(=O)CCC1=O | O=C1CCC(=O)C(O)C1 | false | CC1CCC(C)C(C)C1 | O=C1CCC(=O)CC1 | 128.127 | 29.8718 | -0.3306 | 3 | 1 |
95,726 | 3.30728 | 1.19591 | 0.93139 | 4.3326 | 68.65 | -0.2504 | 0.0345 | 0.285 | 1,218.0788 | 0.149488 | -476.262149 | -476.253799 | -476.252855 | -476.295247 | 31.595 | OC1CCOC(=O)NC1 | O=C1NCC(O)CCO1 | false | CC1CCCC(C)CC1 | O=C1NCCCCO1 | 131.131 | 29.9745 | -0.5228 | 3 | 2 |
20,266 | 4.16988 | 2.81129 | 2.49919 | 1.1729 | 61.25 | -0.2253 | 0.077 | 0.3023 | 621.9286 | 0.122851 | -362.611505 | -362.606749 | -362.605805 | -362.640055 | 20.8 | C1C2C3OC2C2C3N12 | C1C2C3OC2C2C3N12 | true | C1C2C3CC4C2C4C13 | C1C2C3OC2C2C3N12 | 109.128 | 26.433 | -0.55 | 2 | 0 |
65,515 | 3.50472 | 1.19248 | 1.15626 | 1.5629 | 82.02 | -0.2293 | 0.0842 | 0.3134 | 1,184.5962 | 0.181883 | -387.034958 | -387.026481 | -387.025537 | -387.067907 | 33.769 | CC1(OC2CC12)C1CC1 | CC1(C2CC2)OC2CC21 | false | CC1(C2CC2)CC2CC21 | C1CC1C1OC2CC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
133,276 | 2.57204 | 1.62637 | 1.00248 | 2.3567 | 66.09 | -0.2705 | -0.1007 | 0.1698 | 1,069.2723 | 0.074031 | -509.979228 | -509.971394 | -509.97045 | -510.012329 | 27.613 | CN=C1N=NON=C1F | CN=c1nnonc1F | false | CCC1CCCCC1C | N=c1cnonn1 | 130.082 | 23.538 | -0.8658 | 5 | 0 |
45,807 | 2.70201 | 1.66231 | 1.23974 | 3.2508 | 73.27 | -0.2384 | -0.0179 | 0.2205 | 1,014.4411 | 0.136641 | -421.8314 | -421.823904 | -421.82296 | -421.863767 | 29.127 | O=C1CC=CC2OC2C1 | O=C1CC=CC2OC2C1 | true | CC1CCCC2CC2C1 | O=C1CC=CC2OC2C1 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
92,315 | 2.36944 | 1.92564 | 1.24532 | 4.5176 | 71 | -0.2504 | 0.0176 | 0.268 | 1,007.9599 | 0.150194 | -439.121282 | -439.11368 | -439.112735 | -439.153345 | 29.984 | OC1CC2CNC(=O)C12 | O=C1NCC2CC(O)C12 | false | CC1CCC2CC(C)C12 | O=C1NCC2CCC12 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
37,489 | 3.87705 | 1.95223 | 1.66764 | 1.4359 | 81.22 | -0.2046 | -0.0325 | 0.172 | 847.209 | 0.150726 | -364.689297 | -364.68352 | -364.682576 | -364.718911 | 25.802 | C1C2C3C4CC=C2C4N13 | C1=C2C3CN4C2C(C1)C34 | false | C1CC2C3C1C1CC3C12 | C1=C2C3CN4C2C(C1)C34 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
63,650 | 3.88388 | 0.80053 | 0.76833 | 1.0068 | 90.98 | -0.2289 | 0.0856 | 0.3145 | 1,636.349 | 0.216064 | -368.37327 | -368.363151 | -368.362207 | -368.408514 | 38.202 | CC1(C)CC1CN1CC1 | CC1(C)CC1CN1CC1 | true | CC1(C)CC1CC1CC1 | C1CC1CN1CC1 | 125.215 | 38.328 | 1.3481 | 1 | 0 |
52,686 | 3.41948 | 0.79222 | 0.68684 | 2.4852 | 85.39 | -0.2392 | 0.0376 | 0.2767 | 1,700.5211 | 0.168277 | -403.093614 | -403.082686 | -403.081742 | -403.131461 | 37.747 | CC#CC(O)C1NC1C | CC#CC(O)C1NC1C | true | CCCC(C)C1CC1C | C1CN1 | 125.171 | 35.8425 | -0.2691 | 2 | 2 |
26,800 | 3.75833 | 1.16372 | 0.89334 | 5.992 | 74.22 | -0.2181 | -0.0468 | 0.1712 | 1,197.3243 | 0.090626 | -448.96154 | -448.953407 | -448.952463 | -448.994263 | 29.484 | NC1=C(N)N=C(O1)C#N | N#Cc1nc(N)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 124.103 | 30.0428 | -0.28932 | 5 | 2 |
58,431 | 2.85429 | 1.28304 | 1.24499 | 1.6974 | 77.88 | -0.2527 | 0.0748 | 0.3275 | 1,152.6314 | 0.18118 | -424.161355 | -424.152478 | -424.151534 | -424.194562 | 35.047 | CC(C)C1(O)C2CC1O2 | CC(C)C1(O)C2CC1O2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
128,396 | 6.42446 | 0.80576 | 0.71921 | 2.7798 | 80.39 | -0.1971 | 0.0081 | 0.2052 | 1,511.7079 | 0.125751 | -430.251165 | -430.242348 | -430.241404 | -430.286165 | 30.332 | CNC=NC1=CNN=N1 | CNC=Nc1c[nH]nn1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 125.135 | 33.5944 | -0.3161 | 3 | 2 |
85,911 | 2.57279 | 1.47993 | 1.30789 | 1.9902 | 78.02 | -0.2495 | 0.089 | 0.3385 | 1,115.3852 | 0.180593 | -424.22901 | -424.219874 | -424.21893 | -424.262226 | 35.329 | CC1OC(C)(C)C2OC12 | CC1OC(C)(C)C2OC12 | true | CC1CC(C)(C)C2CC12 | C1OCC2OC12 | 128.171 | 33.287 | 0.9511 | 2 | 0 |
122,220 | 4.3696 | 0.73391 | 0.67247 | 2.4369 | 86.95 | -0.2341 | 0.0811 | 0.3152 | 1,797.3428 | 0.216057 | -405.523706 | -405.512867 | -405.511923 | -405.560307 | 39.005 | CCOCC1(CC)CN1 | CCOCC1(CC)CN1 | true | CCCCC1(CC)CC1 | C1CN1 | 129.203 | 37.5177 | 0.7749 | 2 | 1 |
128,018 | 4.86557 | 0.93936 | 0.7912 | 5.0057 | 80.7 | -0.2151 | -0.0098 | 0.2053 | 1,408.4726 | 0.124384 | -434.054179 | -434.045698 | -434.044753 | -434.088459 | 30.174 | CN=CNC1=CC=NO1 | CN=CNc1ccno1 | false | CCCCC1CCCC1 | c1cnoc1 | 125.131 | 34.5417 | 0.7446 | 3 | 1 |
90,039 | 2.88814 | 1.47239 | 1.22013 | 1.3028 | 84.94 | -0.2252 | 0.0645 | 0.2898 | 1,113.9812 | 0.18214 | -386.973994 | -386.965723 | -386.964779 | -387.006085 | 33.775 | CC12CC3(CC(O)C13)C2 | CC12CC3(CC(O)C13)C2 | true | CC1CC23CC(C)(C2)C13 | C1CC23CC(C2)C13 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
12,917 | 3.27663 | 1.54097 | 1.28858 | 1.9086 | 74.95 | -0.2414 | 0.075 | 0.3164 | 1,036.8873 | 0.177028 | -348.97381 | -348.965376 | -348.964432 | -349.006503 | 32.012 | CC12CCC1C2CO | CC12CCC1C2CO | true | CCC1C2CCC12C | C1CC2CC12 | 112.172 | 31.4068 | 1.0248 | 1 | 1 |
55,261 | 3.14962 | 1.09966 | 0.98307 | 3.2569 | 79.31 | -0.2207 | -0.0158 | 0.2049 | 1,301.4302 | 0.156884 | -423.053186 | -423.043669 | -423.042724 | -423.088235 | 33.873 | CC(=O)C1OCC(C)=C1 | CC(=O)C1C=C(C)CO1 | false | CC1CCC(C(C)C)C1 | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
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