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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
73,794 | 2.18467 | 1.79466 | 1.02488 | 6.4123 | 77.59 | -0.2159 | -0.0133 | 0.2026 | 1,142.4866 | 0.148442 | -439.147614 | -439.138841 | -439.137896 | -439.180878 | 33.003 | CC1=C(N)CCOC1=O | CC1=C(N)CCOC1=O | true | CC1CCCC(C)C1C | O=C1C=CCCO1 | 127.143 | 32.4634 | 0.166 | 3 | 1 |
128,486 | 2.16931 | 1.77733 | 1.00106 | 4.7344 | 75.72 | -0.2196 | 0.0173 | 0.2368 | 1,180.9994 | 0.146816 | -435.259873 | -435.250211 | -435.249267 | -435.295328 | 33.05 | COC1=C(C)N=NN1C | COc1c(C)nnn1C | false | CCC1C(C)CCC1C | c1c[nH]nn1 | 127.147 | 32.292 | 0.13212 | 4 | 0 |
132,842 | 3.16187 | 1.4781 | 1.00724 | 2.5198 | 69.79 | -0.2664 | -0.0876 | 0.1788 | 1,061.489 | 0.089743 | -460.771356 | -460.764337 | -460.763393 | -460.80323 | 25.742 | FC1=CN=CC=C1C=O | O=Cc1ccncc1F | false | CCC1CCCCC1C | c1ccncc1 | 125.102 | 29.5825 | 1.0332 | 2 | 0 |
79,523 | 3.18999 | 1.62715 | 1.3603 | 2.823 | 70.8 | -0.2443 | 0.0615 | 0.3059 | 970.4034 | 0.15025 | -439.012379 | -439.005474 | -439.00453 | -439.043484 | 28.575 | OC1C2C3CN2C3C1O | OC1C(O)C2C3CN2C13 | false | CC1C(C)C2C3CC2C13 | C1CC2C3CN2C13 | 127.143 | 29.7856 | -1.5956 | 3 | 2 |
132,778 | 2.29775 | 1.84307 | 1.02373 | 2.0859 | 72.7 | -0.2044 | 0.015 | 0.2194 | 1,076.3209 | 0.113479 | -461.977327 | -461.969623 | -461.968679 | -462.009047 | 30.548 | NC1=C(F)C(O)=CC=C1 | Nc1cccc(O)c1F | false | CC1CCCC(C)C1C | c1ccccc1 | 127.118 | 32.4772 | 1.1135 | 2 | 2 |
507 | 12.89478 | 1.51089 | 1.37546 | 4.0685 | 54.4 | -0.2693 | 0.0206 | 0.2899 | 822.8323 | 0.083392 | -248.143861 | -248.136834 | -248.13589 | -248.176127 | 22.357 | CC#CCC#N | CC#CCC#N | true | CCCCCC | 79.102 | 23.68 | 0.92338 | 1 | 0 | |
17,896 | 3.83046 | 1.8903 | 1.68511 | 1.4842 | 66.9 | -0.2499 | 0.0776 | 0.3275 | 831.48 | 0.156035 | -384.920808 | -384.914014 | -384.91307 | -384.951347 | 27.251 | OC1C2CC1COC2 | OC1C2COCC1C2 | false | CC1C2CCCC1C2 | C1OCC2CC1C2 | 114.144 | 28.4228 | 0.0136 | 2 | 1 |
119,175 | 2.27157 | 1.07487 | 0.83713 | 1.3078 | 85.84 | -0.2444 | 0.0784 | 0.3228 | 1,473.8796 | 0.205221 | -388.251986 | -388.242112 | -388.241167 | -388.287169 | 37.332 | OCCC1(CC1)C1CC1 | OCCC1(C2CC2)CC1 | false | CCCC1(C2CC2)CC1 | C1CC1C1CC1 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
50,491 | 3.5124 | 1.01588 | 0.85472 | 1.8613 | 74.79 | -0.2489 | -0.0332 | 0.2157 | 1,319.391 | 0.134357 | -421.802689 | -421.793914 | -421.79297 | -421.837164 | 31.648 | O=CC1CC(CO1)C#C | C#CC1COC(C=O)C1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
5,185 | 5.75014 | 1.44959 | 1.15773 | 3.3107 | 66.52 | -0.1988 | 0.0163 | 0.2151 | 965.6104 | 0.109305 | -378.74518 | -378.738302 | -378.737357 | -378.77643 | 25.742 | N=CNC1=COC=C1 | N=CNc1ccoc1 | false | CCCC1CCCC1 | c1ccoc1 | 110.116 | 31.1144 | 1.29857 | 2 | 2 |
35,872 | 2.18651 | 1.70876 | 1.19929 | 3.4818 | 71.22 | -0.2542 | 0.0174 | 0.2715 | 1,059.5437 | 0.137359 | -417.993802 | -417.985776 | -417.984831 | -418.027233 | 29.89 | N#CC1NCCC11CO1 | N#CC1NCCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CN1)CO2 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
55,372 | 3.26022 | 1.31766 | 1.14922 | 5.8577 | 70.9 | -0.2489 | 0.0247 | 0.2736 | 1,094.0634 | 0.15072 | -439.11619 | -439.108713 | -439.107769 | -439.148354 | 29.199 | [O-]C(=O)C1CCC2[NH2+]C12 | O=C([O-])C1CCC2[NH2+]C21 | false | CC(C)C1CCC2CC21 | C1CC2[NH2+]C2C1 | 127.143 | 27.2324 | -2.5395 | 2 | 1 |
35,714 | 2.43205 | 1.44813 | 1.08156 | 4.8354 | 75.71 | -0.278 | 0.0249 | 0.3029 | 1,144.6632 | 0.148223 | -401.927679 | -401.919376 | -401.918432 | -401.961153 | 30.681 | N#CC1CCC1C1CO1 | N#CC1CCC1C1CO1 | true | CCC1CCC1C1CC1 | C1CC(C2CO2)C1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
14,277 | 2.96409 | 2.60766 | 1.86185 | 0.8665 | 66.57 | -0.2393 | 0.083 | 0.3223 | 779.6014 | 0.156867 | -384.927259 | -384.920906 | -384.919961 | -384.957367 | 25.917 | C1C2CCOCC1O2 | C1CC2CC(CO1)O2 | false | C1CCC2CC(C1)C2 | C1CC2CC(CO1)O2 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
50,082 | 3.16177 | 1.20047 | 1.006 | 3.9492 | 69.68 | -0.2483 | -0.0288 | 0.2196 | 1,189.0831 | 0.134442 | -458.921697 | -458.913192 | -458.912248 | -458.956466 | 29.91 | O=CC1OC1C1CCO1 | O=CC1OC1C1CCO1 | true | CCC1CC1C1CCC1 | C1CC(C2CO2)O1 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
93,767 | 2.98904 | 1.28969 | 0.93165 | 4.2798 | 84.61 | -0.2283 | -0.0237 | 0.2046 | 1,284.6821 | 0.171641 | -403.207958 | -403.19883 | -403.197885 | -403.241727 | 33.721 | CN1CCC(C)=CC1=O | CC1=CC(=O)N(C)CC1 | false | CC1CCC(C)C(C)C1 | O=C1C=CCCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
113,238 | 4.42878 | 0.76626 | 0.729 | 4.4916 | 80.16 | -0.2715 | 0.0312 | 0.3027 | 1,569.0806 | 0.169207 | -403.148378 | -403.138226 | -403.137282 | -403.183886 | 36.535 | CC1(CC#N)CC1CO | CC1(CC#N)CC1CO | true | CCCC1(C)CC1CC | C1CC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
5,891 | 3.88352 | 0.93028 | 0.91649 | 0.926 | 82.62 | -0.2439 | 0.081 | 0.3248 | 1,466.7759 | 0.219822 | -351.417561 | -351.406634 | -351.40569 | -351.453662 | 39.508 | CCCOC(C)(C)C | CCCOC(C)(C)C | true | CCCCC(C)(C)C | 116.204 | 35.996 | 2.2115 | 1 | 0 | |
102,849 | 3.03335 | 0.83024 | 0.70642 | 2.6648 | 79.08 | -0.2424 | -0.0229 | 0.2195 | 1,585.5138 | 0.154345 | -422.988137 | -422.977299 | -422.976355 | -423.025926 | 36.959 | COC(CC=O)CC#C | C#CCC(CC=O)OC | false | CCCC(CC)CCC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
53,002 | 4.1314 | 0.91426 | 0.84664 | 0.2945 | 91.97 | -0.2149 | 0.0186 | 0.2335 | 1,450.872 | 0.159211 | -348.733522 | -348.724743 | -348.723799 | -348.76802 | 32.76 | CC#CC12CC1CC=C2 | CC#CC12C=CCC1C2 | false | CCCC12CCCC1C2 | C1=CC2CC2C1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
56,812 | 2.21993 | 1.24838 | 0.9302 | 4.1319 | 86.4 | -0.2772 | 0.0378 | 0.3151 | 1,353.075 | 0.192847 | -367.22596 | -367.21546 | -367.214516 | -367.261514 | 38.126 | CC(C#N)C1C(C)C1C | CC(C#N)C1C(C)C1C | true | CCC(C)C1C(C)C1C | C1CC1 | 123.199 | 36.595 | 2.04808 | 1 | 0 |
40,999 | 3.92923 | 1.56838 | 1.49491 | 1.7402 | 76.18 | -0.2377 | 0.0443 | 0.282 | 935.1518 | 0.149263 | -401.792694 | -401.786291 | -401.785347 | -401.823089 | 27.123 | C1OC2C3C4CCN3C124 | C1CN2C3C1C21COC31 | false | C1CC2C3C1C21CCC31 | C1CN2C3C1C21COC31 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
40,827 | 3.65725 | 1.0667 | 0.88472 | 1.3183 | 82.88 | -0.2358 | 0.0859 | 0.3217 | 1,359.0676 | 0.196341 | -404.325279 | -404.316962 | -404.316018 | -404.358241 | 32.644 | C1CN1C1CCCOC1 | C1COCC(N2CC2)C1 | false | C1CCC(C2CC2)CC1 | C1COCC(N2CC2)C1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
94,699 | 3.06503 | 1.45907 | 1.32585 | 1.2456 | 77.89 | -0.232 | 0.0891 | 0.3211 | 1,081.1568 | 0.182782 | -424.222594 | -424.214224 | -424.21328 | -424.254899 | 33.362 | CC1OCC2(C)CC1O2 | CC1OCC2(C)CC1O2 | true | CC1CCC2(C)CC1C2 | C1OCC2CC1O2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
124,717 | 5.04305 | 1.01773 | 0.85133 | 3.5328 | 77.54 | -0.2098 | -0.0073 | 0.2025 | 1,303.8207 | 0.125977 | -430.272654 | -430.264081 | -430.263137 | -430.306316 | 30.889 | CC(N)=NC1=NNN=C1 | CC(N)=Nc1cn[nH]n1 | false | CC(C)CC1CCCC1 | c1cn[nH]n1 | 125.135 | 33.3391 | -0.1867 | 3 | 2 |
128,456 | 4.74937 | 1.11347 | 0.90718 | 5.4904 | 64.39 | -0.2686 | -0.0431 | 0.2256 | 1,202.3778 | 0.101841 | -470.046719 | -470.038805 | -470.037861 | -470.080091 | 27.187 | COC(=O)N1C=NN=C1 | COC(=O)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 127.103 | 27.825 | -0.1074 | 5 | 0 |
67,096 | 2.69839 | 2.20048 | 1.77608 | 1.8767 | 72.69 | -0.2228 | -0.0063 | 0.2166 | 829.0732 | 0.1249 | -400.622412 | -400.615896 | -400.614952 | -400.652774 | 27.345 | OC12C3CC11C=CC2N31 | OC12C3C=CC14CC2N34 | false | CC12C3CCC14CC2C34 | C1=CC23CC4C2C1N43 | 121.139 | 30.8528 | -0.5038 | 2 | 1 |
57,079 | 3.01958 | 1.13238 | 0.85979 | 4.1647 | 84.87 | -0.2501 | 0.014 | 0.2641 | 1,349.2097 | 0.171872 | -366.048185 | -366.039262 | -366.038318 | -366.082153 | 33.27 | CC(C#N)C1CCC=C1 | CC(C#N)C1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
88,967 | 3.65626 | 0.88896 | 0.83848 | 2.3219 | 79.36 | -0.2606 | 0.0868 | 0.3474 | 1,476.3913 | 0.179751 | -424.194348 | -424.184485 | -424.183541 | -424.229733 | 36.049 | CC1OC1CC1(C)CO1 | CC1OC1CC1(C)CO1 | true | CC1CC1CC1(C)CC1 | C1OC1CC1CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
3,497 | 7.06519 | 2.04655 | 1.94924 | 4.107 | 62.12 | -0.3054 | 0.0245 | 0.3299 | 679.6258 | 0.11571 | -287.404397 | -287.39881 | -287.397866 | -287.433681 | 21.568 | N#CC1C2CC1C2 | N#CC1C2CC1C2 | true | CCC1C2CC1C2 | C1C2CC1C2 | 93.129 | 25.317 | 1.16598 | 1 | 0 |
111,191 | 2.75445 | 1.25302 | 0.99992 | 4.6871 | 73.72 | -0.2628 | -0.004 | 0.2588 | 1,189.1823 | 0.137157 | -417.92271 | -417.914743 | -417.913799 | -417.95567 | 30.043 | OCC1C2CN1C2C#N | N#CC1C2CN1C2CO | false | CCC1C2CC1C2CC | C1C2CN1C2 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
70,579 | 2.43679 | 1.84124 | 1.2902 | 1.7387 | 81.14 | -0.2512 | 0.0848 | 0.336 | 1,060.72 | 0.184242 | -387.085727 | -387.077844 | -387.0769 | -387.117509 | 32.286 | CC12OC1CCC1CC21 | CC12OC1CCC1CC12 | false | CC12CC1CCC1CC12 | C1CC2OC2C2CC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
46,167 | 1.88553 | 1.65821 | 1.32142 | 5.4491 | 74.41 | -0.2582 | 0.0009 | 0.2591 | 1,042.0481 | 0.099782 | -395.685825 | -395.677198 | -395.676254 | -395.719183 | 31.314 | N=C1NCC1(C#C)C#N | C#CC1(C#N)CNC1=N | false | CCC1(CC)CCC1C | N=C1CCN1 | 119.127 | 32.6084 | -0.28995 | 2 | 2 |
73,439 | 2.82985 | 1.90843 | 1.48125 | 1.5866 | 82.15 | -0.2081 | 0.0093 | 0.2174 | 964.1006 | 0.173745 | -366.013629 | -366.006465 | -366.005521 | -366.044622 | 29.998 | CC12CCC3C=CC1N23 | CC12CCC3C=CC1N32 | false | CC12CCC3CCC1C32 | C1=CC2C3CCC1N23 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
87,949 | 3.82239 | 1.15888 | 1.05417 | 5.942 | 62.03 | -0.2753 | 0.0401 | 0.3154 | 1,125.2259 | 0.112149 | -494.924534 | -494.91673 | -494.915786 | -494.95743 | 28.801 | OC1CC11COC(=O)O1 | O=C1OCC2(CC2O)O1 | false | CC1CCC2(C1)CC2C | O=C1OCC2(CC2)O1 | 130.099 | 25.7878 | -0.3434 | 4 | 1 |
47,299 | 3.68828 | 1.34448 | 1.03714 | 2.7753 | 60.07 | -0.2932 | -0.0204 | 0.2728 | 1,066.9682 | 0.101916 | -510.989885 | -510.982391 | -510.981447 | -511.02276 | 27.017 | N=C1COC(=O)OCO1 | N=C1COC(=O)OCO1 | true | CC1CCCC(C)CC1 | N=C1COC(=O)OCO1 | 131.087 | 26.1117 | 0.10457 | 5 | 1 |
13,247 | 7.81218 | 0.90234 | 0.8434 | 4.856 | 65.78 | -0.2423 | -0.0181 | 0.2242 | 1,304.7437 | 0.117236 | -399.797464 | -399.78942 | -399.788476 | -399.831686 | 27.17 | O=CCN=C1CCO1 | O=CCN=C1CCO1 | true | CCCCC1CCC1 | N=C1CCO1 | 113.116 | 28.935 | 0.0041 | 3 | 0 |
44,680 | 2.76247 | 1.66651 | 1.24155 | 3.5396 | 78.05 | -0.2372 | 0.0084 | 0.2456 | 1,031.5055 | 0.150501 | -401.986754 | -401.979415 | -401.978471 | -402.01869 | 28.741 | O=C1CC2C=CCCN12 | O=C1CC2C=CCCN12 | true | CC1CC2CCCCC12 | O=C1CC2C=CCCN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
68,547 | 2.31365 | 1.86881 | 1.49908 | 0.1639 | 86.85 | -0.2194 | 0.0164 | 0.2358 | 1,015.5705 | 0.182847 | -349.908625 | -349.9007 | -349.899756 | -349.940284 | 33.014 | CC12CC(C=C1)C21CC1 | CC12C=CC(C1)C21CC1 | false | CC12CCC(C1)C21CC1 | C1=CC2CC1C21CC1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
2,431 | 5.32142 | 2.85064 | 2.44073 | 1.6011 | 63.9 | -0.2317 | 0.0969 | 0.3286 | 622.1287 | 0.138081 | -288.578155 | -288.572298 | -288.571354 | -288.607328 | 23.414 | CC12CC3CN1C23 | CC12CC3CN1C32 | false | CC12CC3CC1C32 | C1C2CN3C1C23 | 95.145 | 27.006 | 0.4628 | 1 | 0 |
106,797 | 2.47217 | 1.42117 | 1.08612 | 0.9586 | 78.04 | -0.2281 | 0.0752 | 0.3033 | 1,187.2201 | 0.182415 | -424.217521 | -424.20848 | -424.207536 | -424.250908 | 34.894 | CC12CC1(CO)CCO2 | CC12CC1(CO)CCO2 | true | CCC12CCCC1(C)C2 | C1CC2CC2O1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
39,220 | 2.59075 | 1.90105 | 1.43213 | 1.2169 | 81.22 | -0.2421 | 0.0817 | 0.3238 | 990.1807 | 0.185943 | -387.063251 | -387.056216 | -387.055271 | -387.094173 | 29.998 | C1C2OCC3CC(C3)C12 | C1OC2CC2C2CC1C2 | false | C1CC2CC2C2CC1C2 | C1OC2CC2C2CC1C2 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
56,091 | 7.56706 | 0.47392 | 0.45216 | 5.7496 | 78.54 | -0.2612 | -0.0585 | 0.2026 | 2,247.3347 | 0.121236 | -437.901318 | -437.890757 | -437.889812 | -437.940353 | 34.277 | NC(=O)CCC#CC=O | NC(=O)CCC#CC=O | true | CCCCCCC(C)C | 125.127 | 32.2684 | -0.5458 | 2 | 1 | |
54,263 | 2.76587 | 1.22808 | 1.11863 | 3.3444 | 80.89 | -0.2377 | 0.0355 | 0.2732 | 1,221.0854 | 0.194685 | -404.406178 | -404.396229 | -404.395284 | -404.44254 | 36.796 | CC1(CCCC1)C(N)=O | CC1(C(N)=O)CCCC1 | false | CC(C)C1(C)CCCC1 | C1CCCC1 | 127.187 | 35.7694 | 1.052 | 1 | 1 |
98,986 | 5.22577 | 0.74021 | 0.65628 | 4.7064 | 71.69 | -0.2544 | -0.0073 | 0.2471 | 1,710.4143 | 0.14525 | -476.297005 | -476.286529 | -476.285585 | -476.334235 | 34.956 | CCC(=O)NC(=O)OC | CCC(=O)NC(=O)OC | true | CCC(C)CC(C)CC | 131.131 | 30.8387 | 0.279 | 3 | 1 | |
119,417 | 3.19234 | 0.93291 | 0.84398 | 1.6299 | 87.11 | -0.2237 | 0.0848 | 0.3085 | 1,525.2229 | 0.204083 | -388.264308 | -388.254333 | -388.253389 | -388.299458 | 37.164 | CCCC12CC1(C)CO2 | CCCC12CC1(C)CO2 | true | CCCC12CCC1(C)C2 | C1OC2CC12 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
9,067 | 5.98381 | 0.86754 | 0.80197 | 1.6894 | 67.89 | -0.2619 | 0.0091 | 0.271 | 1,352.5598 | 0.12981 | -379.95989 | -379.950967 | -379.950022 | -379.994513 | 29.978 | CN(CCC#N)C=O | CN(C=O)CCC#N | false | CCCCC(C)CC | 112.132 | 28.924 | -0.01172 | 2 | 0 | |
81,628 | 3.32674 | 1.09713 | 0.91471 | 3.2415 | 75.77 | -0.2197 | 0.0016 | 0.2213 | 1,279.1936 | 0.14635 | -439.016883 | -439.00842 | -439.007476 | -439.050848 | 31.027 | CN1C2CC1C2OC=O | CN1C2CC1C2OC=O | true | CCCC1C2CC1C2C | C1C2CC1N2 | 127.143 | 30.893 | -0.3857 | 3 | 0 |
92,489 | 2.5546 | 1.68871 | 1.66427 | 2.6105 | 69 | -0.2457 | 0.0692 | 0.3149 | 941.0308 | 0.162595 | -460.171764 | -460.164483 | -460.163539 | -460.203534 | 29.288 | OC1CC2COC1OC2 | OC1CC2COC1OC2 | true | CC1CC2CCC1CC2 | C1CC2OCC1CO2 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
42,688 | 3.15268 | 1.77553 | 1.76357 | 2.1972 | 67.21 | -0.2231 | -0.0392 | 0.1839 | 846.1802 | 0.127232 | -437.856953 | -437.85088 | -437.849935 | -437.887227 | 25.233 | O=C1C2C3CN2CC1O3 | O=C1C2CN3CC(O2)C13 | false | CC1C2CC3CC(C2)C31 | O=C1C2CN3CC(O2)C13 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
80,406 | 2.78731 | 1.37874 | 1.25314 | 2.1738 | 81.27 | -0.2151 | 0.0675 | 0.2826 | 1,135.435 | 0.194086 | -404.330522 | -404.321467 | -404.320523 | -404.363822 | 35.827 | CN1C2CC(C)(O)CC12 | CN1C2CC(C)(O)CC21 | false | CC1C2CC(C)(C)CC12 | C1CC2NC2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
124,853 | 3.58085 | 1.13691 | 1.0496 | 3.2568 | 76.8 | -0.2512 | -0.0093 | 0.2419 | 1,198.7475 | 0.147981 | -401.932638 | -401.924541 | -401.923596 | -401.966035 | 30.638 | CC1(CC1)C1=CON=C1 | CC1(c2cnoc2)CC1 | false | CC1(C2CCCC2)CC1 | c1nocc1C1CC1 | 123.155 | 33.089 | 1.7261 | 2 | 0 |
124,438 | 3.10665 | 1.23436 | 1.0983 | 3.0207 | 80.84 | -0.2508 | -0.0053 | 0.2455 | 1,200.796 | 0.170003 | -403.160509 | -403.151414 | -403.15047 | -403.194246 | 34.493 | CC(C)(C)C1=CC=NO1 | CC(C)(C)c1ccno1 | false | CC(C)(C)C1CCCC1 | c1cnoc1 | 125.171 | 35.203 | 1.9721 | 2 | 0 |
86,759 | 3.26101 | 1.15938 | 0.93902 | 6.5682 | 75.4 | -0.2255 | 0.0292 | 0.2547 | 1,238.9436 | 0.137713 | -414.215991 | -414.207178 | -414.206234 | -414.249884 | 31.947 | CN1CC(N=C1N)C#N | CN1CC(C#N)N=C1N | false | CCC1CC(C)C(C)C1 | C1=NCCN1 | 124.147 | 33.6534 | -0.86132 | 4 | 1 |
68,513 | 2.61903 | 1.87274 | 1.45238 | 2.3889 | 71.68 | -0.2436 | -0.0059 | 0.2377 | 944.7069 | 0.135863 | -421.800697 | -421.793279 | -421.792335 | -421.832342 | 29.352 | CC12OC(C3CC13)C2=O | CC12OC(C1=O)C1CC12 | false | CC1C2CC1(C)C1CC21 | O=C1C2OC1C1CC21 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
11,317 | 4.85706 | 1.52606 | 1.16976 | 1.6441 | 70.5 | -0.2589 | -0.0773 | 0.1816 | 969.1284 | 0.107885 | -378.775626 | -378.768234 | -378.767289 | -378.807989 | 26.375 | CN=C1NC(=O)C=C1 | CN=C1C=CC(=O)N1 | false | CCC1CCC(C)C1 | N=C1C=CC(=O)N1 | 110.116 | 30.6417 | -0.2993 | 2 | 1 |
69,350 | 2.64624 | 1.42301 | 1.12977 | 1.8031 | 85.37 | -0.2314 | 0.0447 | 0.2761 | 1,169.1766 | 0.16839 | -365.940615 | -365.931322 | -365.930378 | -365.973899 | 36.203 | CC12CN1C(C)(C2)C#C | C#CC1(C)CC2(C)CN12 | false | CCC1(C)CC2(C)CC12 | C1CN2CC12 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
31,302 | 2.42876 | 1.49985 | 0.93461 | 3.991 | 74.86 | -0.219 | -0.0385 | 0.1805 | 1,174.4759 | 0.102354 | -432.907799 | -432.899564 | -432.89862 | -432.941401 | 28.652 | CNC1=C(OC=N1)C#N | CNc1ncoc1C#N | false | CCC1CCCC1CC | c1cocn1 | 123.115 | 30.7647 | 0.58798 | 4 | 1 |
51,561 | 3.57846 | 0.8497 | 0.75039 | 3.1449 | 75.64 | -0.2626 | 0.0144 | 0.2769 | 1,512.2955 | 0.146228 | -439.033507 | -439.024504 | -439.02356 | -439.068767 | 31.912 | N=COC1CC1C1CO1 | N=COC1CC1C1CO1 | true | CCCC1CC1C1CC1 | C1CC1C1CO1 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
36,335 | 5.20448 | 0.78665 | 0.71997 | 4.5083 | 74.19 | -0.2671 | -0.0014 | 0.2657 | 1,482.0741 | 0.125202 | -396.930956 | -396.922422 | -396.921478 | -396.9651 | 30.424 | N#CCC1CC(N1)C#N | N#CCC1CC(C#N)N1 | false | CCCC1CC(CC)C1 | C1CNC1 | 121.143 | 31.1717 | 0.15416 | 3 | 1 |
30,949 | 2.32402 | 1.39584 | 0.92137 | 3.0461 | 73.9 | -0.1887 | 0.0374 | 0.2261 | 1,258.6053 | 0.135283 | -455.170776 | -455.161693 | -455.160749 | -455.20473 | 33.399 | CCC1=C(O)NC(=N)O1 | CCc1oc(=N)[nH]c1O | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 128.131 | 29.9562 | 0.35517 | 3 | 3 |
28,928 | 2.51258 | 1.88213 | 1.07607 | 1.286 | 63.97 | -0.226 | -0.009 | 0.217 | 1,005.1342 | 0.09121 | -489.95634 | -489.949111 | -489.948167 | -489.987808 | 27.878 | OC1=NC=NC(O)=C1O | Oc1ncnc(O)c1O | false | CC1CCCC(C)C1C | c1cncnc1 | 128.087 | 27.0264 | -0.4066 | 5 | 3 |
79,514 | 3.42879 | 1.56379 | 1.2237 | 2.7097 | 69.02 | -0.2378 | 0.0079 | 0.2456 | 997.2963 | 0.124559 | -437.841528 | -437.834128 | -437.833184 | -437.874583 | 27.668 | CN1C2C3OC2C3C1=O | CN1C(=O)C2C3OC2C31 | false | CC1C(C)C2C3CC2C13 | O=C1NC2C3OC2C13 | 125.127 | 28.709 | -0.7758 | 2 | 0 |
27,695 | 2.87736 | 1.28735 | 0.89937 | 3.9883 | 81.65 | -0.2344 | -0.0256 | 0.2088 | 1,254.8237 | 0.124808 | -397.008465 | -396.999472 | -396.998528 | -397.043176 | 31.432 | CC1=NC(C)=C(N1)C#N | Cc1nc(C)c(C#N)[nH]1 | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 121.143 | 32.7767 | 0.89822 | 2 | 1 |
46,025 | 3.23626 | 1.31243 | 0.97544 | 6.6205 | 69.66 | -0.2621 | -0.078 | 0.1841 | 1,128.1429 | 0.102155 | -432.899215 | -432.891311 | -432.890367 | -432.932187 | 28.657 | N=C1NCC(C#N)C1=O | N#CC1CNC(=N)C1=O | false | CCC1CCC(C)C1C | N=C1NCCC1=O | 123.115 | 29.8394 | -0.72425 | 3 | 2 |
69,248 | 2.939 | 1.58194 | 1.17194 | 3.6219 | 71.74 | -0.2276 | -0.0209 | 0.2067 | 1,041.1177 | 0.125 | -437.91951 | -437.911865 | -437.910921 | -437.951422 | 29.672 | CC12OC1C(=O)NC=C2 | CC12C=CNC(=O)C1O2 | false | CC1CCCC2(C)CC12 | O=C1NC=CC2OC12 | 125.127 | 30.5607 | -0.2126 | 2 | 1 |
71,340 | 3.20591 | 1.60759 | 1.26411 | 1.6229 | 84.49 | -0.2294 | 0.0951 | 0.3246 | 1,055.3555 | 0.17057 | -365.904227 | -365.896467 | -365.895523 | -365.935923 | 31.696 | CC12CC3C1C1(CC1)N23 | CC12CC3C1C1(CC1)N32 | false | CC12CC3C1C1(CC1)C32 | C1C2C3C1N2C31CC1 | 121.183 | 34.104 | 0.9954 | 1 | 0 |
71,238 | 2.82013 | 1.84728 | 1.66799 | 2.2426 | 73.63 | -0.2249 | 0.0755 | 0.3005 | 916.8178 | 0.160734 | -422.992228 | -422.985236 | -422.984292 | -423.023067 | 29.239 | CC12COC3CC1C3O2 | CC12COC3CC1C3O2 | true | CC12CCC3CC1C3C2 | C1OC2CC3C1OC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
57,231 | 3.02989 | 0.82636 | 0.7447 | 0.9797 | 90.17 | -0.2511 | -0.0292 | 0.2218 | 1,534.3001 | 0.107573 | -383.39128 | -383.381292 | -383.380348 | -383.426054 | 36.569 | CC(O)(C#C)C#CC#C | C#CC#CC(C)(O)C#C | false | CCCCC(C)(C)CC | 118.135 | 36.0658 | 0.0072 | 1 | 1 | |
15,219 | 2.83636 | 1.65079 | 1.3351 | 3.5658 | 65.31 | -0.2466 | -0.0266 | 0.2199 | 939.3305 | 0.103945 | -382.492457 | -382.48411 | -382.483166 | -382.525493 | 29.598 | OC1C(C=O)C1C#C | C#CC1C(O)C1C=O | false | CCC1C(C)C1CC | C1CC1 | 110.112 | 27.8838 | -0.5746 | 2 | 1 |
57,570 | 2.52205 | 1.26808 | 1.07034 | 1.6289 | 84.86 | -0.2587 | 0.0821 | 0.3409 | 1,263.8682 | 0.203881 | -388.255906 | -388.245988 | -388.245043 | -388.290792 | 37.715 | CC(C)(C1CC1)C1CO1 | CC(C)(C1CC1)C1CO1 | true | CC(C)(C1CC1)C1CC1 | C1CC1CC1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
16,739 | 5.78537 | 1.44127 | 1.26651 | 2.7743 | 70.59 | -0.2378 | -0.0549 | 0.1829 | 934.1898 | 0.120066 | -362.656943 | -362.650321 | -362.649377 | -362.687829 | 25.03 | O=CC1=CN2CC2C1 | O=CC1=CN2CC2C1 | true | CCC1CC2CC2C1 | C1=CN2CC2C1 | 109.128 | 29.258 | 0.1571 | 2 | 0 |
126,483 | 2.70006 | 1.51474 | 0.98194 | 0.7284 | 74.84 | -0.2633 | -0.0561 | 0.2072 | 1,161.8185 | 0.124635 | -434.056761 | -434.04865 | -434.047706 | -434.090074 | 29.676 | CCC1=NOC=NC1=N | CCc1nocnc1=N | false | CCC1CCCCC1C | N=c1cnocn1 | 125.131 | 29.5307 | 0.11147 | 4 | 1 |
95,215 | 2.42442 | 1.72065 | 1.18916 | 0.4709 | 81.61 | -0.2147 | 0.0824 | 0.2971 | 1,120.5641 | 0.195373 | -404.325254 | -404.316691 | -404.315746 | -404.358092 | 34.072 | CC1OCC2CN2C1C | CC1OCC2CN2C1C | true | CC1CCC2CC2C1C | C1CN2CC2CO1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
120,393 | 2.73474 | 0.90566 | 0.82232 | 2.2453 | 79.27 | -0.2492 | -0.0263 | 0.2229 | 1,518.2977 | 0.180355 | -424.236681 | -424.226581 | -424.225637 | -424.272307 | 36.456 | CCCC1CC(=O)C1O | CCCC1CC(=O)C1O | true | CCCC1CC(C)C1C | O=C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
37,403 | 2.88597 | 2.22059 | 1.79321 | 1.7908 | 69.05 | -0.2266 | 0.0542 | 0.2807 | 810.8969 | 0.140777 | -417.924471 | -417.918787 | -417.917843 | -417.954151 | 25.008 | N1C2C3OC3C3NC2C13 | N1C2C3NC2C2OC2C13 | false | C1C2C1C1CC3C1CC23 | N1C2C3NC2C2OC2C13 | 124.143 | 30.0844 | -1.5518 | 3 | 2 |
58,153 | 3.44286 | 0.7378 | 0.62876 | 4.3652 | 87 | -0.2865 | -0.0502 | 0.2364 | 1,729.3918 | 0.145168 | -401.939284 | -401.928974 | -401.92803 | -401.975066 | 36.511 | CC(C)C(O)C#CC#N | CC(C)C(O)C#CC#N | true | CCCCC(C)C(C)C | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
91,754 | 2.34776 | 1.66997 | 1.50398 | 1.441 | 83.39 | -0.2367 | 0.072 | 0.3087 | 1,052.4943 | 0.209867 | -388.315822 | -388.308112 | -388.307168 | -388.347382 | 32.387 | CC1CC2CC1CCO2 | CC1CC2CC1CCO2 | true | CC1CC2CCCC1C2 | C1CC2CCC(C2)O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
90,501 | 2.66568 | 1.23091 | 1.11252 | 3.9081 | 81.98 | -0.2349 | 0.0071 | 0.242 | 1,215.5184 | 0.169498 | -403.136549 | -403.127365 | -403.126421 | -403.170279 | 34.254 | CC1CC2N(C=O)C12C | CC1CC2N(C=O)C12C | true | CCC1C2CC(C)C12C | C1CC2NC12 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
104,648 | 2.15304 | 1.25169 | 0.94279 | 1.4232 | 79.09 | -0.2477 | -0.022 | 0.2256 | 1,329.5951 | 0.179954 | -424.226483 | -424.216381 | -424.215437 | -424.262311 | 36.714 | CCC1(CC(O)C1)C=O | CCC1(C=O)CC(O)C1 | false | CCC1(CC)CC(C)C1 | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
98,293 | 2.58281 | 1.02783 | 0.86635 | 3.2281 | 83.85 | -0.2379 | 0.0383 | 0.2762 | 1,465.9723 | 0.192995 | -404.374696 | -404.364064 | -404.363119 | -404.411481 | 37.831 | CNC(=O)C(C)C1CC1 | CNC(=O)C(C)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
72,879 | 2.95476 | 1.33192 | 1.08875 | 0.9107 | 69.33 | -0.2489 | -0.0322 | 0.2167 | 1,112.6139 | 0.134479 | -458.931235 | -458.923004 | -458.922059 | -458.964711 | 30.608 | OC12COC1C(C2)C=O | O=CC1CC2(O)COC12 | false | CCC1CC2(C)CCC12 | C1CC2OCC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
91,875 | 2.36309 | 1.70043 | 1.08604 | 3.5525 | 77.58 | -0.2501 | 0.014 | 0.2641 | 1,132.4106 | 0.161174 | -419.203708 | -419.195615 | -419.194671 | -419.236438 | 31.381 | CC1CC2NC2C(=N)O1 | CC1CC2NC2C(=N)O1 | true | CC1CC(C)C2CC2C1 | N=C1OCCC2NC12 | 126.159 | 33.6024 | 0.11287 | 3 | 2 |
51,846 | 3.09237 | 1.10616 | 0.88459 | 4.4558 | 70.1 | -0.2362 | -0.0317 | 0.2045 | 1,281.8186 | 0.136739 | -455.197892 | -455.189223 | -455.188279 | -455.232571 | 30.408 | O=CCN1CCNC1=O | O=CCN1CCNC1=O | true | CCCC1CCCC1C | O=C1NCCN1 | 128.131 | 31.0357 | -0.7895 | 2 | 1 |
118,423 | 1.99862 | 0.99781 | 0.78019 | 2.2116 | 83.54 | -0.2426 | -0.0135 | 0.2291 | 1,609.6474 | 0.201888 | -425.442986 | -425.431345 | -425.430401 | -425.481342 | 39.922 | CCC(COC)C(C)=O | CCC(COC)C(C)=O | true | CCCC(CC)C(C)C | 130.187 | 36.338 | 1.248 | 2 | 0 | |
126,007 | 3.02092 | 1.62137 | 1.10593 | 5.0609 | 74.65 | -0.2033 | 0.0142 | 0.2175 | 1,068.2289 | 0.139399 | -414.176714 | -414.169226 | -414.168282 | -414.208692 | 28.835 | CC1CNC2=C1N=NN2 | CC1CNc2[nH]nnc21 | false | CC1CCC2CCCC12 | C1Cc2nn[nH]c2N1 | 124.147 | 33.2874 | 0.3337 | 3 | 2 |
110,988 | 2.61362 | 1.38467 | 1.19902 | 1.602 | 74.58 | -0.2372 | -0.0064 | 0.2308 | 1,121.5736 | 0.158224 | -422.973092 | -422.964548 | -422.963603 | -423.006215 | 33.038 | CC12OC(C=C1)C2CO | CC12C=CC(O1)C2CO | false | CCC1C2CCC1(C)C2 | C1=CC2CC1O2 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
108,926 | 3.61469 | 1.01143 | 0.91999 | 1.3064 | 85.06 | -0.2189 | 0.024 | 0.2428 | 1,373.3861 | 0.182136 | -387.092281 | -387.08323 | -387.082285 | -387.125994 | 35.073 | CCC1=CC2(O)CC2C1 | CCC1=CC2(O)CC2C1 | true | CCC1CC2CC2(C)C1 | C1=CC2CC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
79,922 | 2.24234 | 1.55101 | 1.20465 | 1.1434 | 84.46 | -0.2147 | 0.0233 | 0.2381 | 1,154.7284 | 0.182197 | -387.066107 | -387.057296 | -387.056352 | -387.098865 | 34.826 | CC1C2C=C(C)C1C2O | CC1=CC2C(C)C1C2O | false | CC1CC2C(C)C1C2C | C1=CC2CC1C2 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
123,859 | 3.38612 | 1.50458 | 1.08713 | 3.6376 | 77.14 | -0.2389 | -0.0025 | 0.2365 | 1,090.9012 | 0.151498 | -401.973586 | -401.966651 | -401.965706 | -402.004928 | 27.7 | C1CCC2=C(C1)ON=C2 | c1noc2c1CCCC2 | false | C1CCC2CCCC2C1 | c1noc2c1CCCC2 | 123.155 | 33.145 | 1.5534 | 2 | 0 |
40,852 | 4.73429 | 1.27415 | 1.17667 | 1.6252 | 83.5 | -0.2264 | 0.0813 | 0.3077 | 1,109.711 | 0.172368 | -365.897479 | -365.890342 | -365.889398 | -365.929019 | 29.189 | C1CC2(C1)C1C3CN1C23 | C1CC2(C1)C1C3CN1C32 | false | C1CC2(C1)C1C3CC1C32 | C1CC2(C1)C1C3CN1C32 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
88,184 | 3.32182 | 1.16933 | 1.01379 | 1.2006 | 90.52 | -0.2199 | 0.0188 | 0.2387 | 1,282.2915 | 0.196175 | -367.216916 | -367.208308 | -367.207364 | -367.249943 | 34.018 | CC1NC11CCCC=C1 | CC1NC12C=CCCC2 | false | CC1CC12CCCCC2 | C1=CC2(CCC1)CN2 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
119,749 | 2.71644 | 1.00297 | 0.77594 | 1.0582 | 91.2 | -0.2219 | 0.0289 | 0.2508 | 1,563.2046 | 0.205064 | -388.304822 | -388.29464 | -388.293695 | -388.34052 | 36.703 | COCC1=C(C)CCC1 | COCC1=C(C)CCC1 | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.427 | 2.1332 | 1 | 0 |
53,760 | 7.42933 | 0.49509 | 0.46682 | 4.3683 | 77.71 | -0.2648 | -0.0318 | 0.233 | 2,164.5983 | 0.111086 | -416.828196 | -416.818049 | -416.817105 | -416.865626 | 33.41 | NC(=O)C#CCCC#N | N#CCCC#CC(N)=O | false | CCCCCCC(C)C | 122.127 | 31.8174 | -0.22112 | 2 | 1 | |
53,594 | 2.8935 | 0.8455 | 0.71244 | 3.6469 | 82.32 | -0.2467 | 0.0032 | 0.2499 | 1,609.6916 | 0.145366 | -401.9184 | -401.908405 | -401.907461 | -401.955675 | 33.923 | CC#CCC1CN1C=O | CC#CCC1CN1C=O | true | CCCCC1CC1CC | C1CN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
100,510 | 3.03396 | 0.95183 | 0.82709 | 1.1191 | 76.22 | -0.2372 | -0.0616 | 0.1756 | 1,468.7211 | 0.168665 | -440.347419 | -440.336757 | -440.335812 | -440.383725 | 37.884 | CCC(C)C(=O)C(N)=O | CCC(C)C(=O)C(N)=O | true | CCC(C)C(C)C(C)C | 129.159 | 33.6564 | 0.0869 | 2 | 1 | |
39,951 | 4.02569 | 1.13218 | 1.0319 | 1.7275 | 87.27 | -0.2148 | 0.0204 | 0.2352 | 1,227.6021 | 0.172231 | -365.984167 | -365.976259 | -365.975315 | -366.01681 | 31.839 | C1CC11CC2(CN2)C=C1 | C1=CC2(CN2)CC12CC2 | false | C1CC12CCC1(CC1)C2 | C1=CC2(CN2)CC12CC2 | 121.183 | 36.1577 | 1.0685 | 1 | 1 |
27,669 | 3.29278 | 1.21548 | 0.88777 | 1.1392 | 74.37 | -0.1729 | 0.0295 | 0.2024 | 1,208.8954 | 0.099552 | -436.686786 | -436.678019 | -436.677075 | -436.719745 | 32.909 | OC1=CC(C#C)=C(O)N1 | C#Cc1cc(O)[nH]c1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 123.111 | 32.0573 | 0.4072 | 2 | 3 |
133,140 | 2.33028 | 1.85543 | 1.03962 | 3.5679 | 70.69 | -0.2414 | -0.0692 | 0.1722 | 1,061.9018 | 0.099492 | -477.953938 | -477.946019 | -477.945075 | -477.986769 | 28.786 | CC1=C(F)C(=N)ON=C1 | Cc1cnoc(=N)c1F | false | CC1CCCC(C)C1C | N=c1cccno1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
57,219 | 2.5253 | 1.3222 | 1.13346 | 3.5297 | 79.12 | -0.229 | 0.061 | 0.29 | 1,202.111 | 0.181451 | -420.432092 | -420.421993 | -420.421049 | -420.466845 | 37.805 | CN(C(N)=O)C1(C)CC1 | CN(C(N)=O)C1(C)CC1 | true | CC(C)C(C)C1(C)CC1 | C1CC1 | 128.175 | 34.9854 | 0.5494 | 1 | 1 |
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