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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
37,758 | 3.02642 | 1.74804 | 1.17796 | 3.2253 | 76.38 | -0.203 | -0.0201 | 0.1829 | 1,001.911 | 0.127436 | -396.938755 | -396.931833 | -396.930889 | -396.97013 | 27.374 | C1NC2=NC3C4NC13C24 | C1NC2=NC3C4NC13C24 | true | C1CC23CC4C2CC1C43 | C1NC2=NC3C4NC13C24 | 121.143 | 32.3704 | -1.2893 | 3 | 2 |
110,289 | 2.32086 | 1.26432 | 1.18008 | 2.6367 | 82.03 | -0.2189 | 0.0678 | 0.2867 | 1,219.3501 | 0.193395 | -404.290323 | -404.280449 | -404.279505 | -404.324971 | 36.721 | CC1C2C(CO)C(C)N12 | CC1C(CO)C2C(C)N12 | false | CCC1C(C)C2C(C)C12 | C1CN2CC12 | 127.187 | 35.1268 | 0.0697 | 2 | 1 |
58,760 | 2.51505 | 1.3268 | 1.12711 | 2.9294 | 82.34 | -0.2197 | 0.0651 | 0.2848 | 1,219.2364 | 0.19344 | -404.270541 | -404.261077 | -404.260133 | -404.304801 | 36.143 | CC(O)C12CN(C1)C2C | CC(O)C12CN(C1)C2C | true | CC(C)C12CC(C1)C2C | C1C2CN1C2 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
130,978 | 5.31095 | 0.84224 | 0.78022 | 2.2184 | 65.38 | -0.243 | -0.0467 | 0.1963 | 1,382.5979 | 0.100594 | -470.006548 | -469.998319 | -469.997375 | -470.041699 | 27.99 | O=CCNC1=NC=NO1 | O=CCNc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 127.103 | 28.8517 | -0.3196 | 5 | 1 |
30,987 | 3.28154 | 1.17766 | 0.89037 | 3.567 | 68.84 | -0.1757 | 0.0361 | 0.2118 | 1,235.4297 | 0.125596 | -471.250934 | -471.241924 | -471.24098 | -471.284657 | 32.975 | NC1=C(CO)NC(=O)N1 | Nc1[nH]c(=O)[nH]c1CO | false | CCC1CC(C)CC1C | O=c1[nH]cc[nH]1 | 129.119 | 31.7486 | -1.2225 | 3 | 4 |
89,697 | 3.48777 | 1.2832 | 1.14124 | 5.0614 | 76.82 | -0.262 | 0.0156 | 0.2776 | 1,115.558 | 0.148492 | -401.945393 | -401.937639 | -401.936695 | -401.977424 | 30.546 | CC1OC2(CC1C2)C#N | CC1OC2(C#N)CC1C2 | false | CCC12CC(C)C(C1)C2 | C1OC2CC1C2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
10,323 | 2.65015 | 1.94198 | 1.22149 | 1.3957 | 62.92 | -0.2702 | -0.0168 | 0.2534 | 979.9292 | 0.130321 | -417.135178 | -417.126632 | -417.125688 | -417.168496 | 30.508 | CCN(C=O)C(N)=O | CCN(C=O)C(N)=O | true | CCC(CC)C(C)C | 116.12 | 28.0274 | -0.4566 | 2 | 1 | |
18,442 | 2.96934 | 2.21548 | 1.66648 | 4.2578 | 64.45 | -0.2712 | 0.0181 | 0.2893 | 802.1006 | 0.119949 | -362.645002 | -362.63808 | -362.637136 | -362.675983 | 26.578 | OC1CC2C(C#N)C12 | N#CC1C2CC(O)C12 | false | CCC1C2CC(C)C12 | C1CC2CC12 | 109.128 | 26.7068 | 0.13678 | 2 | 1 |
119,674 | 3.81811 | 1.01917 | 0.92568 | 2.5765 | 75.73 | -0.2242 | 0.0628 | 0.2869 | 1,298.0719 | 0.159847 | -419.079554 | -419.07132 | -419.070376 | -419.113006 | 31.24 | OCCC12NC3C1NC23 | OCCC12NC3C1NC32 | false | CCCC12CC3C1CC32 | N1C2C3NC2C13 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
76,374 | 2.61081 | 1.20026 | 1.12197 | 2.244 | 69.16 | -0.236 | 0.0318 | 0.2678 | 1,174.418 | 0.145296 | -476.234089 | -476.224009 | -476.223065 | -476.268833 | 36.899 | CC1(C(O)C1O)C(N)=O | CC1(C(N)=O)C(O)C1O | false | CC(C)C1(C)C(C)C1C | C1CC1 | 131.131 | 29.315 | -1.7866 | 3 | 3 |
86,814 | 3.75683 | 0.89959 | 0.79779 | 5.959 | 76.17 | -0.2495 | 0.0241 | 0.2736 | 1,462.2327 | 0.17167 | -440.312284 | -440.303306 | -440.302362 | -440.346879 | 33.335 | CC1CC(CC([O-])=O)[NH2+]1 | CC1CC(CC(=O)[O-])[NH2+]1 | false | CC(C)CC1CC(C)C1 | C1C[NH2+]C1 | 129.159 | 29.4164 | -2.1494 | 2 | 1 |
58,603 | 2.16026 | 1.27223 | 1.06029 | 5.397 | 75.14 | -0.2619 | 0.0346 | 0.2965 | 1,231.9401 | 0.158191 | -419.193192 | -419.183505 | -419.182561 | -419.228142 | 35.529 | CC(O)C1(CC#N)CN1 | CC(O)C1(CC#N)CN1 | true | CCCC1(C(C)C)CC1 | C1CN1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
53,445 | 4.29452 | 0.79801 | 0.70647 | 1.1039 | 88.83 | -0.2366 | 0.048 | 0.2846 | 1,664.5561 | 0.182864 | -387.080144 | -387.070698 | -387.069754 | -387.11621 | 34.458 | CC#CC1CCCCO1 | CC#CC1CCCCO1 | true | CCCC1CCCCC1 | C1CCOCC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
123,104 | 3.77443 | 0.62509 | 0.55299 | 3.9564 | 78.09 | -0.24 | 0.0621 | 0.3022 | 2,008.4311 | 0.181529 | -457.581856 | -457.570985 | -457.570041 | -457.619742 | 37.926 | CCOCCNC(N)=O | CCOCCNC(N)=O | true | CCCCCCC(C)C | 132.163 | 34.0791 | -0.3088 | 2 | 2 | |
129,918 | 3.39543 | 1.69019 | 1.1301 | 5.3043 | 68.37 | -0.2051 | -0.0379 | 0.1672 | 972.4026 | 0.09083 | -448.898876 | -448.891474 | -448.89053 | -448.930646 | 27.536 | NC1=CNC2=C1ON=N2 | Nc1c[nH]c2nnoc12 | false | CC1CCC2CCCC12 | c1cc2onnc2[nH]1 | 124.103 | 30.5671 | 0.1331 | 4 | 2 |
121,528 | 4.91657 | 0.44682 | 0.42615 | 1.3166 | 93.03 | -0.2401 | 0.0598 | 0.2999 | 2,622.4907 | 0.202958 | -388.270705 | -388.258905 | -388.25796 | -388.310313 | 40.782 | CC(C)C#CCCCO | CC(C)C#CCCCO | true | CCCCCCC(C)C | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
62,738 | 2.46058 | 1.54226 | 1.24545 | 4.3539 | 75.88 | -0.267 | 0.0053 | 0.2722 | 1,095.9997 | 0.15695 | -423.037915 | -423.028651 | -423.027706 | -423.071403 | 34.58 | CC1(C)C2OC(=O)C12C | CC1(C)C2OC(=O)C21C | false | CC1CC2C(C)(C)C12C | O=C1OC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
94,643 | 3.3039 | 1.03359 | 0.85634 | 1.8905 | 72.16 | -0.2638 | 0.0013 | 0.2651 | 1,327.6702 | 0.146881 | -439.067384 | -439.058352 | -439.057408 | -439.102219 | 32.759 | OC1CCC1OCC#N | N#CCOC1CCC1O | false | CCCCC1CCC1C | C1CCC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
74,111 | 2.45606 | 1.64881 | 1.08211 | 5.4221 | 78.42 | -0.2132 | -0.022 | 0.1912 | 1,096.6221 | 0.138464 | -418.02487 | -418.017148 | -418.016204 | -418.056929 | 30.488 | NC1=CC(=O)C2NC2C1 | NC1=CC(=O)C2NC2C1 | true | CC1CC(C)C2CC2C1 | O=C1C=CCC2NC12 | 124.143 | 32.6061 | -0.8578 | 3 | 2 |
53,024 | 4.09857 | 1.00054 | 0.88899 | 1.8399 | 83.88 | -0.2299 | 0.038 | 0.2679 | 1,344.1734 | 0.134597 | -384.571796 | -384.563604 | -384.56266 | -384.606802 | 30.173 | CC#CC12CC3C1OC23 | CC#CC12CC3C1OC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 120.151 | 32.651 | 0.797 | 1 | 0 |
47,527 | 2.63641 | 1.75277 | 1.28228 | 2.8542 | 75.11 | -0.2118 | 0.019 | 0.2308 | 1,014.2395 | 0.163594 | -419.208069 | -419.200799 | -419.199855 | -419.239624 | 29.271 | O=C1NCCN2CC1C2 | O=C1NCCN2CC1C2 | true | CC1CCCC2CC1C2 | O=C1NCCN2CC1C2 | 126.159 | 32.9397 | -0.952 | 2 | 1 |
74,012 | 2.12323 | 1.84431 | 1.07145 | 3.3631 | 80.74 | -0.2192 | -0.0161 | 0.2031 | 1,128.11 | 0.147736 | -401.932628 | -401.924454 | -401.92351 | -401.965477 | 30.946 | CC1=C2CNC2C(=O)C1 | CC1=C2CNC2C(=O)C1 | true | CC1CC(C)C2CCC12 | O=C1CC=C2CNC12 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
81,249 | 2.9137 | 1.55384 | 1.41044 | 2.0463 | 75.22 | -0.2422 | 0.0761 | 0.3183 | 998.5989 | 0.161306 | -422.945448 | -422.93808 | -422.937136 | -422.977039 | 29.769 | OC1C2CC11COCC21 | OC1C2CC13COCC23 | false | CC1C2CC13CCCC23 | C1OCC23CC(C2)C13 | 126.155 | 30.8558 | 0.0136 | 2 | 1 |
130,972 | 7.3499 | 0.70178 | 0.64814 | 3.6457 | 69.08 | -0.2302 | -0.0487 | 0.1815 | 1,590.9024 | 0.112867 | -450.112138 | -450.103759 | -450.102815 | -450.146645 | 29.064 | O=CCNC1=CN=NN1 | O=CCNc1cnn[nH]1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 126.119 | 30.9364 | -0.5845 | 4 | 2 |
17,911 | 3.33351 | 2.26053 | 2.14239 | 0.0474 | 74.66 | -0.2182 | -0.0008 | 0.2175 | 769.9875 | 0.156062 | -310.659142 | -310.652791 | -310.651847 | -310.688972 | 26.999 | CC1C2C=CC1C=C2 | CC1C2C=CC1C=C2 | true | CC1C2CCC1CC2 | C1=CC2C=CC1C2 | 106.168 | 34.424 | 1.9945 | 0 | 0 |
60,050 | 2.30609 | 1.13969 | 0.92107 | 1.9096 | 82.36 | -0.2409 | 0.0745 | 0.3154 | 1,399.0152 | 0.202829 | -425.413116 | -425.402305 | -425.401361 | -425.44877 | 40.627 | CC(O)CC1(C)CC1O | CC(O)CC1(C)CC1O | true | CC(C)CC1(C)CC1C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
93,813 | 2.88892 | 1.25459 | 0.9126 | 2.5943 | 76.59 | -0.2358 | 0.0295 | 0.2653 | 1,277.2461 | 0.171988 | -440.332029 | -440.322924 | -440.32198 | -440.365857 | 33.892 | CN1CCC(O)CC1=O | CN1CCC(O)CC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCCCN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
62,607 | 2.85445 | 1.73156 | 1.51008 | 0.3636 | 85.72 | -0.2158 | 0.0165 | 0.2323 | 993.1787 | 0.183355 | -349.932276 | -349.924531 | -349.923586 | -349.963645 | 32.586 | CC1(C)C2C3C=CC1C23 | CC1(C)C2C=CC3C2C31 | false | CC1(C)C2CCC3C2C31 | C1=CC2C3CC1C23 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
7,919 | 3.64443 | 1.71276 | 1.22087 | 4.7644 | 66.57 | -0.2225 | -0.0188 | 0.2036 | 937.582 | 0.119854 | -399.842887 | -399.835414 | -399.83447 | -399.874647 | 28.524 | NC1=CC(=O)CC1O | NC1=CC(=O)CC1O | true | CC1CC(C)C(C)C1 | O=C1C=CCC1 | 113.116 | 27.9012 | -0.8373 | 3 | 2 |
122,438 | 3.13386 | 0.87638 | 0.82732 | 1.6487 | 76.05 | -0.2438 | 0.0729 | 0.3167 | 1,489.6636 | 0.179528 | -461.330384 | -461.320041 | -461.319097 | -461.366071 | 38.072 | CC1(O)CC1OCCO | CC1(O)CC1OCCO | true | CCCCC1CC1(C)C | C1CC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
95,028 | 2.62176 | 1.84394 | 1.44673 | 3.2637 | 76.85 | -0.2308 | 0.0664 | 0.2972 | 973.2953 | 0.174601 | -403.110614 | -403.103588 | -403.102644 | -403.141731 | 29.757 | OC1CCC2C3NC3C12 | OC1CCC2C3NC3C12 | true | CC1CCC2C3CC3C12 | C1CC2C(C1)C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
76,413 | 2.92671 | 1.15277 | 1.03628 | 3.2932 | 75.65 | -0.2269 | 0.0479 | 0.2748 | 1,250.1073 | 0.169504 | -440.234013 | -440.224309 | -440.223365 | -440.268491 | 36.156 | CC1C(O)C1(O)C1CN1 | CC1C(O)C1(O)C1CN1 | true | CC1C(C)C1(C)C1CC1 | C1CC1C1CN1 | 129.159 | 31.9113 | -1.3001 | 3 | 3 |
7,213 | 3.74785 | 1.15084 | 0.91743 | 3.898 | 73.72 | -0.2349 | 0.0341 | 0.2691 | 1,261.0824 | 0.139899 | -363.883071 | -363.873155 | -363.872211 | -363.919344 | 33.827 | CC#CC(C)C(N)=O | CC#CC(C)C(N)=O | true | CCCC(C)C(C)C | 111.144 | 31.8084 | 0.1311 | 1 | 1 | |
85,264 | 2.82049 | 1.51734 | 1.10975 | 3.0804 | 69.7 | -0.2571 | 0.0041 | 0.2612 | 1,105.5985 | 0.135122 | -458.998593 | -458.990466 | -458.989522 | -459.031475 | 30.565 | CC1OC(=O)C2(CC2)O1 | CC1OC(=O)C2(CC2)O1 | true | CC1CC(C)C2(CC2)C1 | O=C1OCOC12CC2 | 128.127 | 28.604 | 0.4384 | 3 | 0 |
7,141 | 6.44101 | 0.81201 | 0.75562 | 3.5388 | 74.87 | -0.2361 | 0.0688 | 0.3049 | 1,577.6554 | 0.176173 | -382.36963 | -382.35938 | -382.358436 | -382.406727 | 35.103 | CCNC(=O)NCC | CCNC(=O)NCC | true | CCCC(C)CCC | 116.164 | 32.7494 | 0.3254 | 1 | 2 | |
9,023 | 4.7123 | 0.92404 | 0.79808 | 4.659 | 72.39 | -0.3067 | -0.0624 | 0.2443 | 1,318.3716 | 0.083137 | -340.381936 | -340.373819 | -340.372875 | -340.4151 | 27.554 | CC(C#N)C#CC#N | CC(C#N)C#CC#N | true | CCCCC(C)CC | 104.112 | 28.166 | 0.67306 | 2 | 0 | |
72,339 | 2.38631 | 2.22772 | 1.63377 | 3.1196 | 70.65 | -0.2361 | 0.0291 | 0.2651 | 885.1706 | 0.137511 | -417.972883 | -417.965881 | -417.964937 | -418.003875 | 28.242 | CC12OC=NC1C1NC21 | CC12OC=NC1C1NC12 | false | CC12CCCC1C1CC12 | C1=NC2C3NC3C2O1 | 124.143 | 32.4817 | -0.4738 | 3 | 1 |
18,674 | 3.0573 | 2.2365 | 1.51793 | 3.3017 | 68.03 | -0.2327 | -0.0125 | 0.2202 | 852.3817 | 0.144919 | -363.872877 | -363.866092 | -363.865148 | -363.903843 | 26.508 | O=C1CCCC2NC12 | O=C1CCCC2NC12 | true | CC1CCCC2CC12 | O=C1CCCC2NC12 | 111.144 | 29.5697 | 0.0798 | 2 | 1 |
65,188 | 3.08158 | 1.11606 | 1.04527 | 3.0317 | 77.06 | -0.2514 | 0.0037 | 0.2551 | 1,224.4702 | 0.158672 | -419.171441 | -419.162475 | -419.161531 | -419.20547 | 33.174 | CC1(CN1)C1CN1C=O | CC1(C2CN2C=O)CN1 | false | CCC1CC1C1(C)CC1 | C1NC1C1CN1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
109,613 | 2.59476 | 1.07619 | 0.97585 | 3.9238 | 77.99 | -0.2333 | 0.0187 | 0.2519 | 1,315.6841 | 0.157896 | -419.195338 | -419.185105 | -419.184161 | -419.231103 | 36.717 | CCC1C(O)C1(N)C#N | CCC1C(O)C1(N)C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
94,047 | 5.01582 | 0.81682 | 0.74281 | 5.6717 | 79.94 | -0.2587 | 0.0374 | 0.2961 | 1,536.6274 | 0.171316 | -403.178796 | -403.169552 | -403.168608 | -403.21388 | 33.419 | CC1COC(CC#N)C1 | CC1COC(CC#N)C1 | true | CCCC1CCC(C)C1 | C1CCOC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
21,503 | 5.23991 | 1.61822 | 1.23639 | 1.2519 | 56.69 | -0.2637 | -0.0443 | 0.2195 | 883.5053 | 0.084959 | -414.687636 | -414.680819 | -414.679875 | -414.719067 | 24.486 | NC(=O)C1=NOC=C1 | NC(=O)c1ccon1 | false | CC(C)C1CCCC1 | c1cnoc1 | 112.088 | 25.0209 | -0.2265 | 3 | 1 |
97,854 | 5.60455 | 0.6232 | 0.59318 | 1.2968 | 87.64 | -0.2366 | 0.0207 | 0.2573 | 1,884.4991 | 0.159 | -385.862703 | -385.853251 | -385.852306 | -385.899185 | 33.483 | OCC#CC1CCC=C1 | OCC#CC1C=CCC1 | false | CCCCC1CCCC1 | C1=CCCC1 | 122.167 | 36.7258 | 0.9483 | 1 | 1 |
80,412 | 2.50531 | 1.73131 | 1.27449 | 1.7535 | 78.58 | -0.2144 | -0.0107 | 0.2037 | 1,065.3756 | 0.171247 | -403.140935 | -403.132442 | -403.131498 | -403.173621 | 32.879 | CC1N2CC(C)(C2)C1=O | CC1C(=O)C2(C)CN1C2 | false | CC1C2CC(C)(C2)C1C | O=C1CN2CC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
5,399 | 5.32125 | 1.56661 | 1.2197 | 3.1499 | 70.4 | -0.2447 | -0.0071 | 0.2376 | 950.1121 | 0.121382 | -362.715048 | -362.708343 | -362.707399 | -362.745988 | 25.165 | COC1=CC=NC=C1 | COc1ccncc1 | false | CCC1CCCCC1 | c1ccncc1 | 109.128 | 30.789 | 1.0902 | 2 | 0 |
15,785 | 4.64125 | 1.20413 | 1.05374 | 4.9492 | 61.38 | -0.2868 | 0.032 | 0.3188 | 1,079.1138 | 0.117814 | -399.781122 | -399.77295 | -399.772006 | -399.814523 | 28.706 | OC(CC#N)C1CO1 | N#CCC(O)C1CO1 | false | CCCC(C)C1CC1 | C1CO1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
50,962 | 2.86333 | 0.86606 | 0.72622 | 3.1681 | 75.69 | -0.2505 | -0.0401 | 0.2103 | 1,521.6119 | 0.131323 | -421.807111 | -421.796961 | -421.796017 | -421.844145 | 34.502 | O=CCC(CC#C)C=O | C#CCC(C=O)CC=O | false | CCCC(CC)CCC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
87,072 | 4.31537 | 0.70966 | 0.67777 | 2.189 | 94.34 | -0.2286 | -0.0105 | 0.2181 | 1,665.1293 | 0.132444 | -384.621437 | -384.611602 | -384.610657 | -384.656097 | 36.208 | CC1(CC1O)C#CC#C | C#CC#CC1(C)CC1O | false | CCCCC1(C)CC1C | C1CC1 | 120.151 | 35.3398 | 0.3939 | 1 | 1 |
21,721 | 3.80069 | 1.94834 | 1.32438 | 5.982 | 56.8 | -0.2337 | -0.0182 | 0.2155 | 854.9293 | 0.096524 | -431.895012 | -431.88814 | -431.887196 | -431.926132 | 25.273 | [NH3+]CC1=C([O-])ON=N1 | [NH3+]Cc1nnoc1[O-] | false | CCC1CCCC1C | c1conn1 | 115.092 | 20.3361 | -2.1149 | 4 | 1 |
61,508 | 3.46414 | 0.77037 | 0.72562 | 1.7162 | 73.57 | -0.2513 | -0.0497 | 0.2016 | 1,584.0748 | 0.155131 | -460.181182 | -460.170779 | -460.169834 | -460.218365 | 35.872 | CC(CC(O)C=O)C=O | CC(C=O)CC(O)C=O | false | CCC(C)CC(C)CC | 130.143 | 31.9158 | -0.2287 | 3 | 1 | |
102,086 | 2.0247 | 1.31467 | 1.01402 | 1.453 | 71.2 | -0.2496 | -0.0295 | 0.2202 | 1,250.9394 | 0.155672 | -460.143329 | -460.133254 | -460.13231 | -460.178766 | 35.759 | CC1(CO1)C(CO)C=O | CC1(C(C=O)CO)CO1 | false | CCC(CC)C1(C)CC1 | C1CO1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
93,850 | 2.16692 | 1.53408 | 1.14936 | 1.8459 | 80.06 | -0.2459 | 0.0624 | 0.3083 | 1,189.6193 | 0.20496 | -425.445989 | -425.435973 | -425.435029 | -425.479973 | 38.974 | CC1CCC(O)C1(C)O | CC1CCC(O)C1(C)O | true | CC1CCC(C)C1(C)C | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
66,284 | 2.10469 | 1.6661 | 1.44292 | 3.2686 | 66.39 | -0.2676 | -0.0134 | 0.2542 | 989.6314 | 0.111491 | -457.764965 | -457.756695 | -457.755751 | -457.797751 | 30.918 | OC1(CCOC1=O)C#C | C#CC1(O)CCOC1=O | false | CCC1(C)CCCC1C | O=C1CCCO1 | 126.111 | 29.3588 | -0.7024 | 3 | 1 |
13,776 | 3.04834 | 1.47263 | 1.35181 | 3.7956 | 72.9 | -0.247 | 0.0089 | 0.256 | 1,029.3977 | 0.164138 | -365.0611 | -365.0522 | -365.051255 | -365.094649 | 32.1 | CC(C)C1CN1C=O | CC(C)C1CN1C=O | true | CCC1CC1C(C)C | C1CN1 | 113.16 | 31.396 | 0.483 | 1 | 0 |
37,312 | 2.89041 | 1.81628 | 1.51603 | 1.4441 | 75.55 | -0.2372 | 0.0041 | 0.2413 | 926.5183 | 0.150466 | -401.895777 | -401.888961 | -401.888017 | -401.926809 | 27.761 | C1C2C3OCC=CC3N12 | C1=CC2C(OC1)C1CN21 | false | C1CCC2C(C1)C1CC21 | C1=CC2C(OC1)C1CN21 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
29,531 | 3.06725 | 1.61325 | 1.07466 | 1.1221 | 71.87 | -0.1849 | 0.0296 | 0.2145 | 1,071.3782 | 0.12656 | -437.886489 | -437.878842 | -437.877898 | -437.918679 | 28.997 | NC1=COC2=C1OCC2 | Nc1coc2c1OCC2 | false | CC1CCC2CCCC12 | c1cc2c(o1)CCO2 | 125.127 | 32.3194 | 0.7967 | 3 | 1 |
45,711 | 3.19095 | 1.49163 | 1.07533 | 3.3411 | 78.24 | -0.2058 | -0.0009 | 0.2049 | 1,102.0368 | 0.150664 | -402.004306 | -401.996816 | -401.995872 | -402.036425 | 29.234 | O=C1NC=C2CCCC12 | O=C1NC=C2CCCC12 | true | CC1CCC2CCCC12 | O=C1NC=C2CCCC12 | 123.155 | 33.5667 | 0.8002 | 1 | 1 |
117,531 | 1.93475 | 1.4272 | 1.10688 | 6.898 | 68.99 | -0.262 | -0.0016 | 0.2604 | 1,169.1576 | 0.136531 | -455.191445 | -455.182318 | -455.181373 | -455.226051 | 32.508 | [NH3+]CCC(C#N)C([O-])=O | N#CC(CC[NH3+])C(=O)[O-] | false | CCCC(CC)C(C)C | 128.131 | 26.4821 | -2.49192 | 3 | 1 | |
34,278 | 3.83136 | 1.53512 | 1.23325 | 2.096 | 68.61 | -0.2496 | -0.0882 | 0.1614 | 935.8042 | 0.088067 | -415.474231 | -415.467418 | -415.466474 | -415.505335 | 26.333 | N#CC12CN=C3OC1C23 | N#CC12CN=C3OC1C32 | false | CCC12CCC3CC1C32 | C1N=C2OC3C1C23 | 120.111 | 28.711 | -0.06292 | 3 | 0 |
115,134 | 2.65562 | 1.44574 | 1.09382 | 3.7878 | 68.32 | -0.248 | -0.078 | 0.17 | 1,114.8908 | 0.123633 | -475.028173 | -475.019643 | -475.018699 | -475.062015 | 30.295 | COC1COC(=N)C1=O | COC1COC(=N)C1=O | true | CCC1CCC(C)C1C | N=C1OCCC1=O | 129.115 | 29.4827 | -0.42203 | 4 | 1 |
34,301 | 3.41891 | 1.46116 | 1.31174 | 1.3442 | 73.73 | -0.2466 | 0.0289 | 0.2755 | 1,000.686 | 0.136708 | -421.78721 | -421.779916 | -421.778972 | -421.81868 | 29.363 | C#CC12COC(CO1)C2 | C#CC12COC(CO1)C2 | true | CCC12CCC(CC1)C2 | C1OC2COC1C2 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
2,473 | 5.40636 | 2.76153 | 2.53883 | 3.0411 | 58.3 | -0.2554 | 0.0314 | 0.2868 | 587.3888 | 0.116396 | -324.567893 | -324.562755 | -324.56181 | -324.59659 | 20.776 | N=C1OC2CC1C2 | N=C1OC2CC1C2 | true | CC1CC2CC1C2 | N=C1OC2CC1C2 | 97.117 | 25.3237 | 0.77247 | 2 | 1 |
26,875 | 2.98552 | 1.43931 | 0.97706 | 4.9022 | 74.51 | -0.2119 | -0.0573 | 0.1546 | 1,133.8458 | 0.111188 | -457.82642 | -457.817843 | -457.816899 | -457.860495 | 30.713 | CC1=C(O)C=CC(=O)O1 | Cc1oc(=O)ccc1O | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 126.111 | 31.3798 | 0.65382 | 3 | 1 |
84,690 | 2.6787 | 1.67013 | 1.41242 | 1.7278 | 81.98 | -0.2343 | 0.0123 | 0.2465 | 1,029.7944 | 0.185767 | -387.109341 | -387.101789 | -387.100845 | -387.140982 | 30.965 | CC1C=CC2CC1CO2 | CC1C=CC2CC1CO2 | true | CC1CCC2CCC1C2 | C1=CC2CC(C1)CO2 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
123,975 | 3.85681 | 1.65604 | 1.16681 | 3.4453 | 65.19 | -0.2437 | -0.0449 | 0.1988 | 943.1136 | 0.092248 | -448.897081 | -448.8906 | -448.889655 | -448.928495 | 24.453 | C1N=CNC2=NON=C12 | C1=NCc2nonc2N1 | false | C1CCC2CCCC2C1 | C1=NCc2nonc2N1 | 124.103 | 30.1167 | 0.0234 | 5 | 1 |
104,221 | 2.39532 | 1.36865 | 1.23111 | 1.071 | 86.13 | -0.2415 | 0.0882 | 0.3297 | 1,201.1021 | 0.204084 | -388.261573 | -388.251837 | -388.250893 | -388.295693 | 37.378 | COC1(C)CCC11CC1 | COC1(C)CCC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
90,229 | 2.62565 | 1.68056 | 1.52947 | 1.2293 | 78.44 | -0.2098 | 0.0498 | 0.2596 | 1,000.0889 | 0.170777 | -403.050251 | -403.042239 | -403.041294 | -403.082407 | 31.654 | CN1CC23CCC12CO3 | CN1CC23CCC12CO3 | true | CC1CC23CCC12CC3 | C1CC23CNC12CO3 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
42,425 | 4.47947 | 0.78525 | 0.74059 | 3.0423 | 74.62 | -0.258 | -0.0345 | 0.2236 | 1,507.0552 | 0.122935 | -437.847953 | -437.838956 | -437.838012 | -437.883169 | 31.542 | O=C(NC1COC1)C#C | C#CC(=O)NC1COC1 | false | CCC(C)CC1CCC1 | C1COC1 | 125.127 | 31.5827 | -0.8654 | 2 | 1 |
6,198 | 3.7274 | 1.6817 | 1.56744 | 3.088 | 60.85 | -0.2707 | 0.0071 | 0.2777 | 882.316 | 0.128895 | -420.932345 | -420.924506 | -420.923561 | -420.964469 | 28.902 | CC1(C)OCC(=O)O1 | CC1(C)OCC(=O)O1 | true | CC1CCC(C)(C)C1 | O=C1COCO1 | 116.116 | 26.123 | 0.2959 | 3 | 0 |
83,806 | 2.66599 | 1.84112 | 1.54748 | 3.7757 | 66.91 | -0.2299 | 0.0691 | 0.299 | 912.031 | 0.137324 | -458.916336 | -458.909317 | -458.908373 | -458.947438 | 28.476 | OC1C2OCC3OC3C12 | OC1C2OCC3OC3C12 | true | CC1C2CCC3CC3C12 | C1OC2CC2C2OC12 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
29,041 | 2.68271 | 1.69887 | 1.12843 | 1.4203 | 79.28 | -0.2451 | -0.0837 | 0.1613 | 1,043.1451 | 0.112994 | -416.840237 | -416.83242 | -416.831476 | -416.872814 | 28.608 | CC1=NC=NC=CC1=O | Cc1ncnccc1=O | false | CC1CCCCCC1C | O=c1ccncnc1 | 122.127 | 33.039 | 0.14522 | 3 | 0 |
17,421 | 3.05491 | 2.66025 | 1.81804 | 2.412 | 64.39 | -0.2328 | -0.0068 | 0.2261 | 752.5419 | 0.118797 | -362.614712 | -362.608035 | -362.607091 | -362.645325 | 25.654 | CC12CN3C(C13)C2=O | CC12CN3C(C1=O)C32 | false | CC1C2C3CC1(C)C32 | O=C1C2CN3C1C23 | 109.128 | 27.396 | -0.3582 | 2 | 0 |
14,338 | 4.45986 | 1.64877 | 1.41519 | 2.2169 | 73.08 | -0.2343 | 0.017 | 0.2513 | 932.4385 | 0.155139 | -347.804495 | -347.797357 | -347.796412 | -347.835864 | 27.399 | CC1=CC2OCC2C1 | CC1=CC2OCC2C1 | true | CC1CC2CCC2C1 | C1=CC2OCC2C1 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
124,350 | 4.52577 | 1.1505 | 0.92251 | 2.4501 | 63.09 | -0.278 | -0.0786 | 0.1994 | 1,169.1102 | 0.088768 | -486.071537 | -486.06368 | -486.062736 | -486.104572 | 27.703 | CC(=O)N1N=NC(O)=N1 | CC(=O)n1nnc(O)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 128.091 | 25.7823 | -0.9612 | 6 | 1 |
9,589 | 3.00738 | 1.74302 | 1.30155 | 3.2974 | 69.34 | -0.2562 | -0.005 | 0.2512 | 952.5489 | 0.116036 | -362.623563 | -362.615204 | -362.61426 | -362.656262 | 30.097 | CC1(CN1C=O)C#C | C#CC1(C)CN1C=O | false | CCC1CC1(C)CC | C1CN1 | 109.128 | 30.008 | -0.1497 | 1 | 0 |
3,966 | 5.1736 | 1.61298 | 1.22962 | 2.8286 | 68.93 | -0.1864 | -0.0289 | 0.1575 | 900.2248 | 0.097542 | -394.740014 | -394.733273 | -394.732329 | -394.770823 | 25.456 | ON=C1C=CNN=C1 | ON=c1cc[nH]nc1 | false | CCC1CCCCC1 | N=c1cc[nH]nc1 | 111.104 | 25.9372 | -0.3004 | 3 | 2 |
55,007 | 3.09965 | 1.19114 | 0.95078 | 3.0781 | 71.08 | -0.2469 | -0.0066 | 0.2403 | 1,228.683 | 0.134741 | -455.182078 | -455.172751 | -455.171807 | -455.217296 | 33.077 | CC(=O)N1CC1C(N)=O | CC(=O)N1CC1C(N)=O | true | CC(C)C1CC1C(C)C | C1CN1 | 128.131 | 30.3694 | -1.2976 | 2 | 1 |
24,184 | 4.249 | 1.75503 | 1.24202 | 2.2818 | 73.41 | -0.2273 | -0.0695 | 0.1579 | 899.6552 | 0.094125 | -411.850355 | -411.844637 | -411.843693 | -411.880422 | 22.568 | C1=NC=C2N=CN=CN12 | c1ncn2cncc2n1 | false | C1CCC2CCCC2C1 | c1ncn2cncc2n1 | 120.115 | 30.782 | 0.1243 | 4 | 0 |
73,160 | 2.63479 | 1.59174 | 1.34905 | 2.4167 | 75.08 | -0.2412 | 0.0614 | 0.3025 | 1,030.4338 | 0.158964 | -422.973136 | -422.965148 | -422.964204 | -423.005395 | 31.785 | OC12COC1CC21CC1 | OC12COC1CC21CC1 | true | CC12CCC1CC21CC1 | C1OC2CC3(CC3)C12 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
42,652 | 3.1431 | 1.49487 | 1.25183 | 4.8046 | 68.13 | -0.2772 | -0.0306 | 0.2466 | 971.3531 | 0.09009 | -415.571237 | -415.564494 | -415.56355 | -415.60266 | 25.575 | O=C1C2CC3N1C23C#N | N#CC12C3CC1N2C3=O | false | CCC12C3CC1C2C3C | O=C1C2CC3C2N13 | 120.111 | 27.085 | -0.50692 | 2 | 0 |
14,950 | 4.46294 | 1.32032 | 1.09818 | 1.5637 | 68.69 | -0.2455 | -0.024 | 0.2215 | 1,065.6053 | 0.154952 | -384.959021 | -384.951467 | -384.950523 | -384.991374 | 28.076 | O=CC1CCOCC1 | O=CC1CCOCC1 | true | CCC1CCCCC1 | C1CCOCC1 | 114.144 | 29.607 | 0.6119 | 2 | 0 |
57,299 | 2.75375 | 1.09512 | 1.02444 | 2.5239 | 86.81 | -0.237 | -0.009 | 0.2279 | 1,348.9882 | 0.203147 | -388.311623 | -388.301074 | -388.30013 | -388.347265 | 39.27 | CC(C)(C)C(=O)C1CC1 | CC(C)(C)C(=O)C1CC1 | true | CC(C1CC1)C(C)(C)C | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
15,541 | 3.27278 | 2.07001 | 1.43208 | 2.7881 | 61.77 | -0.2768 | -0.0078 | 0.269 | 843.5182 | 0.108053 | -378.745125 | -378.737891 | -378.736947 | -378.777289 | 25.774 | CC1N=COC1C#N | CC1N=COC1C#N | true | CCC1CCCC1C | C1=NCCO1 | 110.116 | 28.44 | 0.32558 | 3 | 0 |
117,710 | 3.5203 | 0.79406 | 0.76188 | 2.8761 | 82.19 | -0.2557 | 0.0289 | 0.2846 | 1,615.3669 | 0.190448 | -441.477286 | -441.46609 | -441.465145 | -441.513915 | 39.485 | COCC(C)(C)OC=N | COCC(C)(C)OC=N | true | CCCC(C)(C)CCC | 131.175 | 35.8237 | 1.03507 | 3 | 1 | |
96,404 | 2.07981 | 1.71184 | 1.20167 | 1.8563 | 76.89 | -0.2512 | 0.0501 | 0.3013 | 1,106.5849 | 0.158966 | -422.996522 | -422.987899 | -422.986955 | -423.029492 | 33.086 | CC1OCOCC1C#C | C#CC1COCOC1C | false | CCC1CCCCC1C | C1COCOC1 | 126.155 | 33.689 | 0.6286 | 2 | 0 |
11,995 | 2.61951 | 2.05925 | 1.73061 | 1.6051 | 77.45 | -0.2248 | 0.0809 | 0.3056 | 919.959 | 0.187865 | -329.090626 | -329.082084 | -329.08114 | -329.122649 | 33.382 | CC1N2CC2C1(C)C | CC1N2CC2C1(C)C | true | CC1C2CC2C1(C)C | C1CN2CC12 | 111.188 | 33.737 | 1.0989 | 1 | 0 |
89,471 | 2.31327 | 1.51601 | 1.3935 | 2.2306 | 82.4 | -0.2036 | 0.0737 | 0.2773 | 1,115.8344 | 0.19208 | -404.310049 | -404.30047 | -404.299525 | -404.343744 | 36.455 | CN1CC2(C)OCC12C | CN1CC2(C)OCC12C | true | CC1CC2(C)CCC12C | C1OC2CNC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
129,408 | 2.94567 | 1.67882 | 1.07479 | 3.6223 | 63.79 | -0.25 | -0.0553 | 0.1947 | 1,014.9291 | 0.089527 | -482.20267 | -482.195145 | -482.194201 | -482.235027 | 28.205 | NC(=N)N1N=NOC1=N | N=C(N)n1nnoc1=N | false | CC(C)C1CCCC1C | N=c1[nH]nno1 | 128.095 | 25.4548 | -1.90786 | 6 | 3 |
75,373 | 3.40981 | 1.2637 | 0.99827 | 1.6315 | 83.88 | -0.232 | 0.0241 | 0.2561 | 1,235.7067 | 0.184175 | -387.092473 | -387.084179 | -387.083234 | -387.125704 | 32.043 | CC1=CCC2COC2C1 | CC1=CCC2COC2C1 | true | CC1CCC2CCC2C1 | C1=CCC2OCC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
80,229 | 2.21047 | 1.76847 | 1.32349 | 3.5039 | 72.79 | -0.2426 | -0.0371 | 0.2055 | 1,014.7477 | 0.136018 | -421.850769 | -421.843057 | -421.842113 | -421.882892 | 29.896 | CC1C2CC(=O)C1C2=O | CC1C2CC(=O)C1C2=O | true | CC1CC2C(C)C1C2C | O=C1CC2CC1C2=O | 124.139 | 30.775 | 0.4104 | 2 | 0 |
45,515 | 4.46359 | 1.36773 | 1.11039 | 4.7803 | 65.13 | -0.2433 | -0.0051 | 0.2381 | 1,020.1261 | 0.103389 | -473.863703 | -473.857087 | -473.856142 | -473.89495 | 25.393 | O=C1NC2=CCOC2O1 | O=C1NC2=CCOC2O1 | true | CC1CC2CCCC2C1 | O=C1NC2=CCOC2O1 | 127.099 | 27.4397 | -0.0336 | 3 | 1 |
117,772 | 2.4997 | 0.95978 | 0.84068 | 3.9959 | 82.74 | -0.2413 | 0.0278 | 0.2691 | 1,514.3328 | 0.193721 | -400.537049 | -400.525999 | -400.525055 | -400.573126 | 40.048 | CCCC(N)(CN)C#N | CCCC(N)(C#N)CN | false | CCCC(C)(CC)CC | 127.191 | 36.4938 | -0.03372 | 3 | 2 | |
50,524 | 2.83925 | 1.35242 | 1.10215 | 3.5137 | 69.18 | -0.2473 | -0.0342 | 0.2131 | 1,117.4155 | 0.134167 | -458.922013 | -458.913596 | -458.912652 | -458.956377 | 29.72 | O=CC1OCC11CCO1 | O=CC1OCC12CCO2 | false | CCC1CCC12CCC2 | C1CC2(COC2)O1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
55,638 | 2.87978 | 1.01445 | 0.90101 | 3.2742 | 81.4 | -0.2492 | 0.024 | 0.2732 | 1,369.849 | 0.167034 | -403.159051 | -403.147952 | -403.147008 | -403.196964 | 40.008 | CC(C)(CC(N)=O)C#C | C#CC(C)(C)CC(N)=O | false | CCC(C)(C)CC(C)C | 125.171 | 36.4254 | 0.5212 | 1 | 1 | |
104,556 | 2.56174 | 1.26451 | 1.01592 | 4.2724 | 70.39 | -0.2642 | 0.0081 | 0.2723 | 1,180.5791 | 0.124503 | -434.091177 | -434.082348 | -434.081404 | -434.124999 | 32.217 | [NH3+]CC1(CC(=O)[N-]1)C#N | N#CC1(C[NH3+])CC(=O)[N-]1 | false | CCC1(CC)CC(C)C1 | O=C1CC[N-]1 | 125.131 | 29.0821 | -1.20532 | 2 | 1 |
47,763 | 1.99851 | 1.67129 | 1.24116 | 2.4894 | 77.74 | -0.2184 | -0.0241 | 0.1943 | 1,090.7836 | 0.148344 | -401.930697 | -401.922272 | -401.921328 | -401.963789 | 32.199 | O=C1CCCNC1C#C | C#CC1NCCCC1=O | false | CCC1CCCCC1C | O=C1CCCNC1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
127,586 | 3.43239 | 1.23651 | 0.91536 | 6.0818 | 76.83 | -0.2257 | -0.0261 | 0.1995 | 1,215.4737 | 0.124958 | -434.101382 | -434.092597 | -434.091653 | -434.135071 | 31.249 | CN1N=CC(C=O)=C1N | Cn1ncc(C=O)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 125.131 | 33.0079 | -0.1852 | 4 | 1 |
32,725 | 2.96013 | 1.01084 | 0.79623 | 1.3348 | 79.06 | -0.2098 | 0.0247 | 0.2345 | 1,440.3095 | 0.158649 | -423.058096 | -423.04865 | -423.047706 | -423.093324 | 33.798 | CC1=C(CCO)OC=C1 | Cc1ccoc1CCO | false | CCCC1CCCC1C | c1ccoc1 | 126.155 | 34.2348 | 1.12282 | 2 | 1 |
132,376 | 1.82905 | 1.77793 | 0.90226 | 1.4409 | 73.09 | -0.2054 | 0.0178 | 0.2232 | 1,185.1364 | 0.113143 | -461.980425 | -461.972702 | -461.971758 | -462.012257 | 30.793 | NC1=CC(F)=CC(O)=C1 | Nc1cc(O)cc(F)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 127.118 | 32.4772 | 1.1135 | 2 | 2 |
42,114 | 2.21748 | 1.7949 | 1.13974 | 2.2593 | 79.16 | -0.2397 | -0.0238 | 0.2159 | 1,090.9001 | 0.160998 | -423.005416 | -422.99744 | -422.996496 | -423.037784 | 30.942 | C1OCC=CC=CCO1 | C1=CCOCOCC=C1 | false | C1CCCCCCCC1 | C1=CCOCOCC=C1 | 126.155 | 35.051 | 1.1031 | 2 | 0 |
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