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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
130,126 | 3.26178 | 1.47104 | 1.01462 | 2.7585 | 70.19 | -0.2087 | -0.0446 | 0.1641 | 1,079.727 | 0.103634 | -466.229205 | -466.221382 | -466.220438 | -466.261497 | 29.904 | NC1=NNC(=N)NC1=O | N=c1[nH]nc(N)c(=O)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1[nH]ncc(=O)[nH]1 | 127.107 | 29.4755 | -1.84033 | 4 | 4 |
89,484 | 2.89548 | 1.53097 | 1.35483 | 1.5654 | 76.88 | -0.2462 | 0.0841 | 0.3303 | 1,067.1751 | 0.183632 | -424.251571 | -424.243381 | -424.242436 | -424.283859 | 32.755 | CC1CC2(C)OCC1O2 | CC1CC2(C)OCC1O2 | true | CC1CC2(C)CCC1C2 | C1CC2OCC1O2 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
120,157 | 3.39741 | 0.90834 | 0.82168 | 2.4965 | 79.68 | -0.2325 | 0.0789 | 0.3115 | 1,474.5651 | 0.180751 | -424.158995 | -424.149545 | -424.148601 | -424.193641 | 35.251 | CC12CC(O1)C2CCO | CC12CC(O1)C2CCO | true | CCCC1C2CC1(C)C2 | C1C2CC1O2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
41,725 | 3.27934 | 1.71471 | 1.70743 | 1.8342 | 72.43 | -0.2298 | 0.087 | 0.3168 | 892.9002 | 0.1641 | -423.034331 | -423.028178 | -423.027234 | -423.06452 | 26.421 | C1OC2C3CC1C2CO3 | C1OC2C3CC1C2CO3 | true | C1CC2C3CCC2C1C3 | C1OC2C3CC1C2CO3 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
16,316 | 3.18299 | 1.94207 | 1.39416 | 2.6308 | 65.23 | -0.2412 | -0.0252 | 0.216 | 912.4166 | 0.128755 | -383.723418 | -383.715631 | -383.714687 | -383.755868 | 28.397 | CCC12OC1CC2=O | CCC12OC1CC2=O | true | CCC12CC1CC2C | O=C1CC2OC12 | 112.128 | 27.519 | 0.5068 | 2 | 0 |
15,920 | 3.78478 | 1.92809 | 1.56131 | 1.2451 | 63.95 | -0.2514 | 0.0057 | 0.2571 | 819.1923 | 0.106108 | -382.452016 | -382.445147 | -382.444203 | -382.483039 | 25.914 | C#CC12COC1CO2 | C#CC12COC1CO2 | true | CCC12CCC1CC2 | C1OC2COC12 | 110.112 | 27.256 | -0.2126 | 2 | 0 |
40,366 | 3.33202 | 1.28655 | 1.15521 | 0.2965 | 85.94 | -0.199 | 0.0847 | 0.2837 | 1,164.7468 | 0.18321 | -349.866316 | -349.85849 | -349.857546 | -349.898623 | 32.218 | C1CC1C12CC1C1CC21 | C1CC1C12CC1C1CC12 | false | C1CC1C12CC1C1CC12 | C1CC1C12CC1C1CC12 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
99,669 | 2.53728 | 1.10367 | 0.81408 | 3.1439 | 83.76 | -0.2465 | 0.0302 | 0.2767 | 1,448.9753 | 0.182948 | -383.264327 | -383.25456 | -383.253616 | -383.299637 | 35.204 | CNC(C#N)C1CCC1 | CNC(C#N)C1CCC1 | true | CCC(CC)C1CCC1 | C1CCC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
106,981 | 2.80378 | 1.34026 | 1.05157 | 3.1995 | 76.35 | -0.2417 | -0.0155 | 0.2263 | 1,189.9035 | 0.158313 | -423.017573 | -423.008532 | -423.007588 | -423.051427 | 33.634 | CC1C2CC2(CO)C1=O | CC1C(=O)C2(CO)CC12 | false | CCC12CC1C(C)C2C | O=C1CC2CC12 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
71,504 | 3.01585 | 1.57619 | 1.40461 | 2.403 | 72.15 | -0.2278 | 0.0081 | 0.2358 | 971.9219 | 0.137667 | -417.978658 | -417.971427 | -417.970482 | -418.01003 | 29.003 | CC12NC3C1NC(=O)C23 | CC12NC3C1NC(=O)C32 | false | CC1CC2C3CC2(C)C13 | O=C1NC2C3NC2C13 | 124.143 | 30.7494 | -1.1549 | 2 | 2 |
64,877 | 3.77324 | 0.90159 | 0.82359 | 1.7141 | 71.11 | -0.2642 | -0.0423 | 0.2219 | 1,357.9122 | 0.122191 | -437.889043 | -437.880163 | -437.879219 | -437.923352 | 32 | OC1(CC(C1)C=O)C#N | N#CC1(O)CC(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
121,576 | 4.97765 | 0.5677 | 0.53794 | 3.8704 | 88.96 | -0.245 | -0.0126 | 0.2324 | 2,136.7476 | 0.16846 | -403.16476 | -403.153406 | -403.152462 | -403.205174 | 37.783 | CCCNC(=O)C#CC | CC#CC(=O)NCCC | false | CCCCC(C)CCC | 125.171 | 36.7507 | 0.5359 | 1 | 1 | |
73,729 | 2.65489 | 1.84855 | 1.37998 | 1.9683 | 73.83 | -0.2431 | 0.0731 | 0.3162 | 974.3121 | 0.161432 | -422.991886 | -422.984683 | -422.983739 | -423.022981 | 30.076 | OC12CCOC3CC1C23 | OC12CCOC3CC1C32 | false | CC12CCCC3CC1C32 | C1CC2C3CC(O1)C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
5,401 | 5.39096 | 1.66577 | 1.28282 | 1.6581 | 67.31 | -0.2413 | -0.0421 | 0.1992 | 902.5318 | 0.109364 | -378.768081 | -378.761409 | -378.760465 | -378.799085 | 24.305 | COC1=CN=CC=N1 | COc1cnccn1 | false | CCC1CCCCC1 | c1cnccn1 | 110.116 | 28.584 | 0.4852 | 3 | 0 |
22,360 | 2.30561 | 1.32783 | 0.88778 | 1.4391 | 82.31 | -0.221 | -0.0288 | 0.1922 | 1,301.7406 | 0.146506 | -439.06722 | -439.057998 | -439.057053 | -439.101759 | 33.989 | CC1=CC(=NO)C(O)C1 | CC1=CC(=NO)C(O)C1 | true | CCC1CC(C)CC1C | N=C1C=CCC1 | 127.143 | 33.6023 | 0.5275 | 3 | 2 |
58,943 | 3.43655 | 1.31192 | 1.22549 | 2.0477 | 74.33 | -0.2372 | 0.0741 | 0.3113 | 1,097.9463 | 0.15855 | -422.95868 | -422.950485 | -422.94954 | -422.991445 | 32.011 | CC(O)C12OC3CC1C23 | CC(O)C12OC3CC1C32 | false | CC(C)C12CC3CC1C32 | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
108,280 | 2.70829 | 1.41815 | 1.08852 | 3.8379 | 76.98 | -0.2336 | 0.0198 | 0.2534 | 1,165.8092 | 0.159551 | -419.178796 | -419.170266 | -419.169322 | -419.212085 | 32.343 | CCC12CNC1C(=N)O2 | CCC12CNC1C(=N)O2 | true | CCC12CCC1C(C)C2 | N=C1OC2CNC12 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
29,686 | 2.40791 | 1.50634 | 0.94774 | 1.077 | 88.63 | -0.1806 | 0.0565 | 0.2371 | 1,286.3598 | 0.181865 | -383.315939 | -383.305403 | -383.304459 | -383.351622 | 37.667 | CN1C(C)=CC(C)=C1N | Cc1cc(C)n(C)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 124.187 | 39.2994 | 1.22414 | 2 | 1 |
94,059 | 4.31909 | 0.95614 | 0.82482 | 3.9284 | 80.21 | -0.2659 | 0.0346 | 0.3005 | 1,394.9554 | 0.172316 | -403.185137 | -403.176458 | -403.175514 | -403.218367 | 33.034 | CC1CCC(CO1)C#N | CC1CCC(C#N)CO1 | false | CCC1CCC(C)CC1 | C1CCOCC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
26,669 | 2.20076 | 1.61792 | 0.94674 | 0.9462 | 81.95 | -0.174 | 0.0433 | 0.2174 | 1,250.358 | 0.158657 | -419.241352 | -419.231201 | -419.230256 | -419.276147 | 36.62 | CC1=C(N)C(N)=C(C)O1 | Cc1oc(C)c(N)c1N | false | CC1CC(C)C(C)C1C | c1ccoc1 | 126.159 | 37.0068 | 1.06084 | 3 | 2 |
88,787 | 2.75557 | 1.29838 | 1.05929 | 0.8403 | 75.75 | -0.2573 | -0.0348 | 0.2225 | 1,194.727 | 0.157869 | -423.006836 | -422.998044 | -422.9971 | -423.040731 | 32.606 | CC1CC1C1OCC1=O | CC1CC1C1OCC1=O | true | CC1CCC1C1CC1C | O=C1COC1C1CC1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
111,041 | 1.94447 | 1.60159 | 1.0715 | 1.7809 | 80.28 | -0.2257 | -0.0369 | 0.1888 | 1,203.5325 | 0.170366 | -403.075495 | -403.066593 | -403.065649 | -403.110035 | 32.84 | CCC1N2CC1(C2)C=O | CCC1N2CC1(C=O)C2 | false | CCC1C2CC1(CC)C2 | C1C2CN1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
114,346 | 2.59735 | 1.42641 | 1.25567 | 2.9729 | 77.91 | -0.2182 | 0.0676 | 0.2858 | 1,122.8774 | 0.183792 | -424.212358 | -424.203853 | -424.202909 | -424.245316 | 33.205 | COC1CC2C(O)C2C1 | COC1CC2C(O)C2C1 | true | CCC1CC2C(C)C2C1 | C1CC2CC2C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
4,482 | 3.60457 | 1.79973 | 1.21349 | 2.0319 | 59.97 | -0.1903 | 0.0534 | 0.2438 | 933.7404 | 0.106961 | -415.901171 | -415.893143 | -415.892199 | -415.933335 | 29.018 | CC1=C(O)NC(O)=N1 | Cc1nc(O)[nH]c1O | false | CC1CC(C)C(C)C1 | c1c[nH]cn1 | 114.104 | 26.6543 | 0.12932 | 3 | 3 |
120,414 | 3.17796 | 0.9313 | 0.79824 | 2.0891 | 74.35 | -0.2504 | 0.0187 | 0.2691 | 1,474.7031 | 0.158588 | -456.319099 | -456.309302 | -456.308358 | -456.354684 | 34.373 | COCC1OC(=N)C1N | COCC1OC(=N)C1N | true | CCCC1CC(C)C1C | N=C1CCO1 | 130.147 | 32.4511 | -0.66383 | 4 | 2 |
127,335 | 5.66889 | 0.98313 | 0.89144 | 4.057 | 72.79 | -0.2513 | 0.0032 | 0.2545 | 1,292.9969 | 0.12573 | -434.067084 | -434.05908 | -434.058135 | -434.100549 | 28.269 | CN1C=NC(=N1)C1CO1 | Cn1cnc(C2CO2)n1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CO2)n[nH]1 | 125.131 | 29.696 | -0.1136 | 4 | 0 |
92,630 | 3.54938 | 1.12113 | 0.94372 | 1.4513 | 84.54 | -0.2557 | 0.0698 | 0.3255 | 1,311.7165 | 0.209202 | -388.322975 | -388.314684 | -388.313739 | -388.356031 | 33.319 | OC1CC2CCCC2C1 | OC1CC2CCCC2C1 | true | CC1CC2CCCC2C1 | C1CC2CCCC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
90,598 | 2.36985 | 1.4923 | 1.17535 | 2.5843 | 76.96 | -0.2267 | -0.0046 | 0.2222 | 1,127.8128 | 0.159732 | -419.164322 | -419.155746 | -419.154802 | -419.197741 | 32.551 | CC1CN2C1C(O)C2=N | CC1CN2C(=N)C(O)C12 | false | CC1CC2C(C)C(C)C12 | N=C1CC2CCN12 | 126.159 | 33.3915 | -0.34153 | 2 | 2 |
101,158 | 2.46742 | 1.07123 | 0.8953 | 1.9921 | 74.27 | -0.2383 | 0.0432 | 0.2815 | 1,374.1321 | 0.180154 | -461.331082 | -461.320581 | -461.319636 | -461.366683 | 38.557 | CC(CO)C1C(O)C1O | CC(CO)C1C(O)C1O | true | CCC(C)C1C(C)C1C | C1CC1 | 132.159 | 31.7534 | -1.0336 | 3 | 3 |
40,489 | 3.89695 | 1.36133 | 1.22845 | 2.4255 | 68.77 | -0.2418 | 0.0494 | 0.2912 | 1,022.8524 | 0.123977 | -437.733517 | -437.726532 | -437.725588 | -437.765414 | 27.058 | O1CC1C12OC3C1NC23 | C1OC1C12OC3C1NC32 | false | C1CC1C12CC3C1CC32 | C1OC1C12OC3C1NC32 | 125.127 | 28.0557 | -1.1232 | 3 | 1 |
15,595 | 3.56793 | 1.86069 | 1.43585 | 3.8996 | 61.07 | -0.276 | 0.0087 | 0.2847 | 862.2842 | 0.119668 | -399.808868 | -399.801464 | -399.80052 | -399.840878 | 26.982 | OC1CCOC1C#N | N#CC1OCCC1O | false | CCC1CCCC1C | C1CCOC1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
86,663 | 1.98208 | 1.69596 | 1.12771 | 3.2797 | 78.95 | -0.2295 | -0.0291 | 0.2004 | 1,160.3113 | 0.1568 | -423.046833 | -423.037494 | -423.036549 | -423.081171 | 33.779 | CC1OC(C=O)C(C)=C1 | CC1=CC(C)OC1C=O | false | CCC1CC(C)CC1C | C1=CCOC1 | 126.155 | 34.156 | 0.9189 | 2 | 0 |
78,653 | 3.00199 | 1.52002 | 1.16014 | 2.9932 | 76.57 | -0.2431 | -0.0092 | 0.2338 | 1,095.0019 | 0.146935 | -401.919936 | -401.911686 | -401.910742 | -401.952491 | 31.283 | CC1C2N3C1C(=O)C23C | CC1C2C(=O)C3(C)C1N23 | false | CC1C2C(C)C3(C)C1C23 | O=C1C2CC3C1N23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
88,604 | 2.76515 | 1.20308 | 1.0876 | 1.3528 | 82.76 | -0.214 | 0.0829 | 0.2968 | 1,260.2093 | 0.191941 | -404.294772 | -404.284682 | -404.283738 | -404.330151 | 37.044 | CC1OC1C1C(C)N1C | CC1OC1C1C(C)N1C | true | CC1CC1C1C(C)C1C | C1NC1C1CO1 | 127.187 | 35.348 | 0.4762 | 2 | 0 |
81,319 | 4.04016 | 1.12712 | 1.04252 | 4.4003 | 77.39 | -0.2598 | -0.0607 | 0.1991 | 1,165.3088 | 0.124987 | -400.720391 | -400.712929 | -400.711985 | -400.752319 | 28.821 | CC1C2OC1C(=C2)C#N | CC1C2C=C(C#N)C1O2 | false | CCC1CC2CC1C2C | C1=CC2CC1O2 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
28,081 | 5.02716 | 0.93357 | 0.79008 | 5.345 | 63.57 | -0.218 | -0.0039 | 0.2141 | 1,321.2292 | 0.089318 | -489.931434 | -489.923487 | -489.922543 | -489.964916 | 28.26 | NC1=NC(OC=O)=CO1 | Nc1nc(OC=O)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.087 | 27.6074 | -0.208 | 5 | 1 |
9,895 | 5.18066 | 1.12049 | 1.05248 | 3.3724 | 62.67 | -0.275 | 0.0056 | 0.2805 | 1,121.9188 | 0.128497 | -420.878499 | -420.870137 | -420.869193 | -420.912203 | 29.787 | OC1(COC=O)CC1 | O=COCC1(O)CC1 | false | CCCCC1(C)CC1 | C1CC1 | 116.116 | 26.1998 | -0.3157 | 3 | 1 |
88,991 | 3.90446 | 0.76751 | 0.71292 | 0.1804 | 93.43 | -0.257 | 0.0893 | 0.3463 | 1,726.4119 | 0.229382 | -352.338189 | -352.328385 | -352.327441 | -352.373669 | 37.186 | CC1CC1CC1CCC1 | CC1CC1CC1CCC1 | true | CC1CC1CC1CCC1 | C1CC(CC2CC2)C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
47,887 | 2.34761 | 1.71798 | 1.15316 | 6.35 | 66.08 | -0.2509 | -0.0425 | 0.2083 | 1,052.8269 | 0.125231 | -475.068793 | -475.060574 | -475.05963 | -475.102515 | 29.677 | O=C1NCCCOC1=O | O=C1NCCCOC1=O | true | CC1CCCCCC1C | O=C1NCCCOC1=O | 129.115 | 28.5857 | -0.9505 | 3 | 1 |
55,771 | 4.12149 | 0.99162 | 0.92646 | 3.7347 | 77.13 | -0.2311 | 0.0545 | 0.2856 | 1,319.193 | 0.160076 | -419.217612 | -419.208765 | -419.20782 | -419.251771 | 33.598 | NC(=O)NC12CC1CC2 | NC(=O)NC12CCC1C2 | false | CC(C)CC12CCC1C2 | C1CC2CC12 | 126.159 | 32.7911 | 0.2072 | 1 | 2 |
51,179 | 3.9608 | 1.02048 | 0.91568 | 2.6756 | 72.11 | -0.2463 | -0.0261 | 0.2202 | 1,273.9154 | 0.147933 | -439.07082 | -439.062584 | -439.06164 | -439.104695 | 30.218 | O=CCC12COCC1N2 | O=CCC12COCC1N2 | true | CCCC12CCCC1C2 | C1OCC2NC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
47,996 | 3.15006 | 0.82836 | 0.68916 | 5.1077 | 80.01 | -0.2711 | -0.0705 | 0.2006 | 1,541.2672 | 0.099486 | -399.524588 | -399.515735 | -399.514791 | -399.55974 | 30.092 | O=CC#CC1CC1C#N | N#CC1CC1C#CC=O | false | CCCCC1CC1CC | C1CC1 | 119.123 | 31.05 | 0.34838 | 2 | 0 |
44,491 | 3.8821 | 1.64565 | 1.52098 | 3.8068 | 67.3 | -0.2385 | 0.0049 | 0.2434 | 881.5105 | 0.128668 | -437.898644 | -437.892765 | -437.891821 | -437.928773 | 24.729 | O=C1OC2C3CC2C1N3 | O=C1OC2C3CC2C1N3 | true | CC1CC2C3CC1C2C3 | O=C1OC2C3CC2C1N3 | 125.127 | 28.6987 | -0.7279 | 3 | 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 |
96,484 | 2.34645 | 1.33032 | 0.96726 | 0.2728 | 94.33 | -0.2336 | 0.0251 | 0.2586 | 1,345.986 | 0.231463 | -352.374742 | -352.365629 | -352.364685 | -352.407929 | 36.676 | CC1CCCCC=CC1 | CC1CC=CCCCC1 | false | CC1CCCCCCC1 | C1=CCCCCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
72,545 | 2.64072 | 1.70575 | 1.69911 | 1.2462 | 69.91 | -0.2525 | 0.0787 | 0.3312 | 938.4928 | 0.160807 | -460.168288 | -460.160633 | -460.159689 | -460.200239 | 30.112 | CC12COC(CO1)OC2 | CC12COC(CO1)OC2 | true | CC12CCC(CC1)CC2 | C1OC2COC1CO2 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
54,907 | 3.43175 | 0.93905 | 0.86892 | 3.221 | 79.78 | -0.2397 | -0.0089 | 0.2308 | 1,430.9534 | 0.179263 | -424.244584 | -424.234402 | -424.233458 | -424.280336 | 37.474 | CC(=O)C1CC(C)(O)C1 | CC(=O)C1CC(C)(O)C1 | true | CC(C)C1CC(C)(C)C1 | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
34,311 | 3.27335 | 1.41377 | 1.27039 | 3.6183 | 78.66 | -0.2437 | 0.0313 | 0.275 | 1,044.8767 | 0.163905 | -382.091765 | -382.084577 | -382.083633 | -382.123223 | 29.102 | N#CC12CCN(CC1)C2 | N#CC12CCN(CC1)C2 | true | CCC12CCC(CC1)C2 | C1CN2CCC1C2 | 122.171 | 33.72 | 0.60578 | 2 | 0 |
92,594 | 2.01983 | 1.65965 | 1.49085 | 1.4867 | 84.33 | -0.2473 | 0.0805 | 0.3279 | 1,099.2213 | 0.206883 | -388.296872 | -388.288119 | -388.287175 | -388.329928 | 34.694 | CC1CC2COCC12C | CC1CC2COCC12C | true | CC1CC2CCCC12C | C1CC2COCC12 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
53,583 | 4.55692 | 0.64861 | 0.61383 | 1.6155 | 89.09 | -0.2418 | 0.059 | 0.3008 | 1,918.161 | 0.178393 | -387.06133 | -387.050195 | -387.049251 | -387.099665 | 38.689 | CC#CCC1OC1(C)C | CC#CCC1OC1(C)C | true | CCCCC1CC1(C)C | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
92,988 | 3.22824 | 1.12531 | 0.89036 | 5.329 | 72.91 | -0.2645 | 0.0048 | 0.2693 | 1,265.7417 | 0.136736 | -418.039559 | -418.03101 | -418.030065 | -418.074048 | 30.574 | CC1OC=NC1CC#N | CC1OC=NC1CC#N | true | CCCC1CCCC1C | C1=NCCO1 | 124.143 | 33.057 | 0.71568 | 3 | 0 |
101,537 | 3.24498 | 0.84502 | 0.75207 | 3.6489 | 79.34 | -0.2599 | -0.0589 | 0.2009 | 1,560.3628 | 0.15532 | -423.006163 | -422.995565 | -422.994621 | -423.042767 | 37.419 | CCC(O)CC(=O)C#C | C#CC(=O)CC(O)CC | false | CCC(C)CC(C)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
21,837 | 8.00003 | 1.26514 | 1.1064 | 2.6924 | 55.31 | -0.2656 | -0.0392 | 0.2263 | 963.9456 | 0.071798 | -434.540884 | -434.534348 | -434.533404 | -434.572503 | 22.457 | O=COC1=CC=NO1 | O=COc1ccno1 | false | CCCC1CCCC1 | c1cnoc1 | 113.072 | 23.195 | 0.2098 | 4 | 0 |
115,006 | 2.19379 | 1.46224 | 1.11211 | 0.9648 | 87.22 | -0.2382 | 0.0254 | 0.2636 | 1,239.5049 | 0.204401 | -388.29924 | -388.289317 | -388.288373 | -388.333592 | 37.606 | COC1CC=CC1(C)C | COC1CC=CC1(C)C | true | CCC1CCCC1(C)C | C1=CCCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
100,353 | 2.33186 | 1.09578 | 0.93787 | 2.671 | 80.61 | -0.2551 | 0.0283 | 0.2834 | 1,379.8895 | 0.191112 | -441.483243 | -441.472121 | -441.471177 | -441.519536 | 39.919 | CCC(C)(CO)OC=N | CCC(C)(CO)OC=N | true | CCCC(C)(CC)CC | 131.175 | 35.6505 | 0.77107 | 3 | 2 | |
7,563 | 3.05213 | 1.89382 | 1.48534 | 2.7097 | 67.88 | -0.24 | -0.0115 | 0.2285 | 919.305 | 0.151581 | -384.951003 | -384.942379 | -384.941435 | -384.984335 | 31.893 | CC(=O)C1(O)CCC1 | CC(=O)C1(O)CCC1 | true | CC(C)C1(C)CCC1 | C1CCC1 | 114.144 | 29.4818 | 0.4904 | 2 | 1 |
45,048 | 2.482 | 1.90053 | 1.29679 | 1.9424 | 76.3 | -0.2294 | -0.0221 | 0.2073 | 1,000.9901 | 0.148336 | -401.939821 | -401.93232 | -401.931376 | -401.971766 | 29.821 | O=C1CC2CN2C11CC1 | O=C1CC2CN2C12CC2 | false | CC1CC2CC2C12CC2 | O=C1CC2CN2C12CC2 | 123.155 | 32.083 | 0.176 | 2 | 0 |
74,287 | 2.8785 | 1.23756 | 1.17007 | 4.2909 | 70.66 | -0.247 | 0.0206 | 0.2676 | 1,121.3872 | 0.124892 | -434.107284 | -434.098644 | -434.0977 | -434.140867 | 31.865 | CC1(COC(N)=N1)C#N | CC1(C#N)COC(N)=N1 | false | CCC1(C)CCC(C)C1 | C1=NCCO1 | 125.131 | 31.5924 | -0.38642 | 4 | 1 |
106,955 | 4.33366 | 1.11953 | 0.99701 | 3.5913 | 61.09 | -0.2682 | -0.0175 | 0.2508 | 1,146.8246 | 0.112363 | -494.908108 | -494.900262 | -494.899318 | -494.941001 | 28.734 | OCC12COC(=O)C1O2 | O=C1OCC2(CO)OC12 | false | CCC12CCC(C)C1C2 | O=C1OCC2OC12 | 130.099 | 25.6488 | -1.3269 | 4 | 1 |
42,373 | 3.46235 | 0.89612 | 0.77041 | 6.6802 | 70.42 | -0.2709 | -0.0401 | 0.2307 | 1,434.4626 | 0.122192 | -437.888115 | -437.879029 | -437.878085 | -437.923547 | 31.342 | O=C(CC#N)CC1CO1 | N#CCC(=O)CC1CO1 | false | CCCC(C)CC1CC1 | C1CO1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
95,471 | 2.91003 | 1.22313 | 0.88771 | 5.8904 | 73.2 | -0.2414 | -0.0151 | 0.2263 | 1,264.0323 | 0.136815 | -455.179108 | -455.170532 | -455.169588 | -455.212926 | 31.121 | OC1CCN=C1NC=O | O=CNC1=NCCC1O | false | CCCC1CCCC1C | C1=NCCC1 | 128.131 | 32.1255 | -1.1045 | 3 | 2 |
114,476 | 3.36789 | 1.28388 | 1.20393 | 2.8109 | 73.8 | -0.2437 | 0.0551 | 0.2988 | 1,099.5919 | 0.160337 | -422.952451 | -422.944785 | -422.943841 | -422.984807 | 30.455 | OCC1OC2C3CC3C12 | OCC1OC2C3CC3C12 | true | CCC1CC2C3CC3C12 | C1OC2C1C1CC12 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
44,989 | 3.37959 | 1.32557 | 1.10042 | 4.8509 | 66.97 | -0.2938 | -0.0157 | 0.2781 | 1,061.2467 | 0.101396 | -436.724365 | -436.717139 | -436.716195 | -436.756319 | 27.285 | O=C1CC2CC2(O1)C#N | N#CC12CC1CC(=O)O2 | false | CCC12CC(C)CC1C2 | O=C1CC2CC2O1 | 123.111 | 27.16 | 0.21558 | 3 | 0 |
30,922 | 1.95679 | 1.86886 | 1.02317 | 2.0203 | 83.73 | -0.1869 | 0.0512 | 0.238 | 1,209.1842 | 0.169797 | -403.175395 | -403.165325 | -403.164381 | -403.210817 | 35.451 | COC1=C(C)C=CN1C | COc1c(C)ccn1C | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 125.171 | 36.702 | 1.34212 | 2 | 0 |
92,758 | 3.51666 | 1.11142 | 0.90532 | 2.9262 | 74.65 | -0.2559 | -0.0586 | 0.1973 | 1,312.346 | 0.146177 | -439.128085 | -439.118813 | -439.117869 | -439.163434 | 32.586 | CC1CN=C(O1)C(C)=O | CC(=O)C1=NCC(C)O1 | false | CC1CCC(C(C)C)C1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
110,531 | 3.6699 | 1.1077 | 1.07 | 1.7471 | 85.86 | -0.2298 | 0.0834 | 0.3132 | 1,279.2213 | 0.194526 | -367.157854 | -367.149081 | -367.148137 | -367.19125 | 33.992 | CCC1C2N3CC1C23C | CCC1C2CN3C1C23C | false | CCC1C2CC3C1C23C | C1C2CN3C1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
58,829 | 3.32049 | 1.25701 | 1.09137 | 2.614 | 77.99 | -0.2196 | 0.0668 | 0.2864 | 1,174.3149 | 0.170103 | -403.055138 | -403.046534 | -403.04559 | -403.088252 | 33.773 | CC(O)C12CC1N1CC21 | CC(O)C12CC1N1CC12 | false | CC(C)C12CC1C1CC12 | C1C2C1N1CC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
84,744 | 2.37582 | 1.52571 | 1.19384 | 1.4913 | 77.2 | -0.2341 | -0.0205 | 0.2137 | 1,114.9611 | 0.158859 | -423.055864 | -423.047004 | -423.04606 | -423.089335 | 33.533 | CC1C=CCC(=O)C1O | CC1C=CCC(=O)C1O | true | CC1CCCC(C)C1C | O=C1CC=CCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
19,049 | 4.31029 | 2.11173 | 1.89168 | 1.7901 | 67.96 | -0.2143 | -0.0385 | 0.1757 | 735.6587 | 0.119423 | -362.525092 | -362.518874 | -362.51793 | -362.555124 | 25.014 | OC1C=C2CN3C1C23 | OC1C=C2CN3C2C13 | false | CC1CC2CC3C1C23 | C1=C2CN3C(C1)C23 | 109.128 | 28.3718 | -0.6463 | 2 | 1 |
85,903 | 2.61507 | 1.36316 | 1.2099 | 1.3949 | 88.05 | -0.2252 | 0.0804 | 0.3055 | 1,207.7487 | 0.217789 | -368.411889 | -368.402657 | -368.401713 | -368.444839 | 37.191 | CC1CC(C)(C)C2CN12 | CC1CC(C)(C)C2CN12 | true | CC1CC(C)(C)C2CC12 | C1CC2CN2C1 | 125.215 | 38.354 | 1.489 | 1 | 0 |
6,172 | 3.11181 | 1.3032 | 1.17157 | 0.1034 | 85.87 | -0.2556 | 0.0823 | 0.3379 | 1,213.1308 | 0.221334 | -314.276964 | -314.266862 | -314.265918 | -314.311072 | 38.244 | CC(C)C1CC1(C)C | CC(C)C1CC1(C)C | true | CC(C)C1CC1(C)C | C1CC1 | 112.216 | 36.726 | 2.6885 | 0 | 0 |
78,709 | 3.08934 | 1.59204 | 1.24117 | 1.4347 | 79.34 | -0.2185 | 0.0166 | 0.2351 | 1,047.3544 | 0.159625 | -385.856834 | -385.84922 | -385.848276 | -385.888225 | 31.542 | CC1C2C3C1C=CC23O | CC1C2C=CC3(O)C1C23 | false | CC1C2CCC3(C)C1C23 | C1=CC2C3CC1C23 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
69,437 | 3.82848 | 1.15996 | 1.00166 | 5.3152 | 76.06 | -0.2747 | 0.0337 | 0.3085 | 1,200.8394 | 0.148079 | -401.970354 | -401.96209 | -401.961146 | -402.003144 | 31.328 | CC12CCC(C#N)C1O2 | CC12CCC(C#N)C1O2 | true | CCC1CCC2(C)CC12 | C1CC2OC2C1 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
129,434 | 4.60662 | 1.03947 | 0.84827 | 2.4401 | 66.65 | -0.23 | -0.0314 | 0.1986 | 1,249.9448 | 0.102543 | -470.065077 | -470.056885 | -470.05594 | -470.098195 | 30.07 | NC(=O)C1=CC(O)=NN1 | NC(=O)c1cc(O)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 127.103 | 28.7704 | -0.7858 | 3 | 3 |
23,545 | 2.12605 | 1.57861 | 1.00283 | 1.9723 | 79.74 | -0.2307 | 0.0076 | 0.2383 | 1,207.2773 | 0.158516 | -419.115716 | -419.106773 | -419.105829 | -419.149501 | 33.706 | CCC1C2NC2C1=NO | CCC1C(=NO)C2NC12 | false | CCC1C(CC)C2CC12 | N=C1CC2NC12 | 126.159 | 33.7142 | 0.1968 | 3 | 2 |
118,869 | 3.60124 | 0.96876 | 0.89399 | 2.1673 | 78.08 | -0.2348 | 0.0811 | 0.3159 | 1,378.8861 | 0.180882 | -424.180879 | -424.171498 | -424.170554 | -424.215001 | 35.66 | CC1(CCO)OC2CC12 | CC1(CCO)OC2CC21 | false | CCCC1(C)CC2CC21 | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
84,684 | 2.20389 | 1.76626 | 1.36952 | 1.301 | 82.81 | -0.2343 | 0.0221 | 0.2563 | 1,064.7735 | 0.182721 | -387.092896 | -387.084301 | -387.083357 | -387.125711 | 34.086 | CC1C=CC2CCC12O | CC1C=CC2CCC12O | true | CC1CCC2CCC12C | C1=CC2CCC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
74,753 | 2.79657 | 1.47277 | 1.29927 | 1.4684 | 83.95 | -0.2255 | 0.0118 | 0.2373 | 1,103.7238 | 0.182268 | -387.070697 | -387.062162 | -387.061218 | -387.103084 | 34.618 | CC1=CC2CC1C2(C)O | CC1=CC2CC1C2(C)O | true | CC1CC2CC1C2(C)C | C1=CC2CC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
112,114 | 2.59264 | 1.22232 | 0.97784 | 1.374 | 86.91 | -0.2323 | 0.0321 | 0.2643 | 1,312.0675 | 0.206921 | -388.305959 | -388.296618 | -388.295674 | -388.339621 | 36.253 | CC1CCC=CC1CO | CC1CCC=CC1CO | true | CCC1CCCCC1C | C1=CCCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
77,034 | 2.52493 | 1.15231 | 0.91656 | 3.4891 | 79.48 | -0.2472 | 0.0066 | 0.2538 | 1,306.3589 | 0.144894 | -401.909608 | -401.899904 | -401.89896 | -401.944656 | 34.596 | CC1C(CC#C)N1C=O | C#CCC1C(C)N1C=O | false | CCCC1C(C)C1CC | C1CN1 | 123.155 | 34.603 | 0.2388 | 1 | 0 |
19,024 | 4.66465 | 1.66031 | 1.64855 | 0.8307 | 63.15 | -0.242 | 0.0624 | 0.3043 | 831.4035 | 0.131111 | -383.661433 | -383.654947 | -383.654003 | -383.691756 | 25.962 | OC1C2C1C1OCC21 | OC1C2C3COC3C12 | false | CC1C2C3CCC3C12 | C1OC2C1C1CC12 | 112.128 | 26.2168 | -0.3781 | 2 | 1 |
66,157 | 4.25538 | 0.73581 | 0.7142 | 1.3535 | 83.38 | -0.2249 | 0.0683 | 0.2932 | 1,682.4736 | 0.19245 | -404.294823 | -404.284886 | -404.283941 | -404.33052 | 36.686 | OC1(CCN2CC2)CC1 | OC1(CCN2CC2)CC1 | true | CC1(CCC2CC2)CC1 | C1CC1CCN1CC1 | 127.187 | 35.2408 | 0.217 | 2 | 1 |
51,769 | 2.44524 | 1.24071 | 0.89484 | 2.6245 | 68.55 | -0.2719 | -0.0073 | 0.2645 | 1,247.0003 | 0.109856 | -457.715229 | -457.706397 | -457.705453 | -457.750632 | 30.423 | O=COC1COC1C#C | C#CC1OCC1OC=O | false | CCCC1CCC1CC | C1COC1 | 126.111 | 29.51 | -0.44 | 3 | 0 |
112,848 | 2.98435 | 1.17848 | 0.95832 | 2.1805 | 78.58 | -0.2424 | 0.0725 | 0.3149 | 1,288.3792 | 0.182852 | -424.209846 | -424.200891 | -424.199946 | -424.243571 | 34.14 | COC1CC(O)C2CC12 | COC1CC(O)C2CC12 | true | CCC1CC(C)C2CC12 | C1CC2CC2C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
112,125 | 2.7219 | 1.23296 | 0.99657 | 0.5526 | 79.91 | -0.2422 | 0.0219 | 0.2641 | 1,258.1043 | 0.183465 | -424.235026 | -424.225913 | -424.224969 | -424.268654 | 34.958 | OCC1C=CCCC1O | OCC1C=CCCC1O | true | CCC1CCCCC1C | C1=CCCCC1 | 128.171 | 34.9566 | 0.3058 | 2 | 2 |
120,198 | 3.85016 | 0.90401 | 0.82151 | 2.6206 | 80.47 | -0.2323 | 0.0826 | 0.3149 | 1,506.035 | 0.180457 | -424.14536 | -424.135998 | -424.135054 | -424.180168 | 34.532 | CCOC1C2OC1C2C | CCOC1C2OC1C2C | true | CCCC1C2CC1C2C | C1C2CC1O2 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
86,192 | 1.96945 | 1.62636 | 1.00287 | 1.6508 | 89.87 | -0.2194 | 0.0293 | 0.2487 | 1,297.7937 | 0.203452 | -388.323844 | -388.313405 | -388.312461 | -388.358851 | 38.643 | CC1OC(C)C(C)=C1C | CC1=C(C)C(C)OC1C | false | CC1CC(C)C(C)C1C | C1=CCOC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
4,561 | 4.03032 | 1.8005 | 1.25528 | 2.1071 | 61.58 | -0.1781 | 0.0491 | 0.2272 | 910.3017 | 0.106394 | -415.875232 | -415.867122 | -415.866178 | -415.908355 | 28.307 | CN1C=C(O)OC1=N | Cn1cc(O)oc1=N | false | CC1CC(C)C(C)C1 | N=c1[nH]cco1 | 114.104 | 25.1985 | -0.19683 | 4 | 2 |
49,075 | 2.79842 | 1.72043 | 1.23472 | 2.8994 | 79.85 | -0.2432 | -0.024 | 0.2192 | 1,029.861 | 0.161177 | -385.866355 | -385.859162 | -385.858218 | -385.897983 | 28.894 | O=CC12CCC3C1CC23 | O=CC12CCC3C1CC32 | false | CCC12CCC3C1CC32 | C1CC2C3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
32,636 | 3.17507 | 1.26874 | 0.9844 | 3.2448 | 78.88 | -0.186 | 0.0387 | 0.2246 | 1,247.0621 | 0.159665 | -419.272228 | -419.262872 | -419.261928 | -419.307164 | 33.516 | CCN1C=CN(C)C1=O | CCn1ccn(C)c1=O | false | CCC1CCC(C)C1C | O=c1[nH]cc[nH]1 | 126.159 | 35.347 | 0.2067 | 3 | 0 |
61,759 | 2.87989 | 0.91602 | 0.8257 | 4.6466 | 75.68 | -0.2376 | -0.0139 | 0.2237 | 1,471.3531 | 0.178043 | -461.376369 | -461.365465 | -461.364521 | -461.41241 | 39.825 | CC(C)(O)C(O)CC=O | CC(C)(O)C(O)CC=O | true | CCCC(C)C(C)(C)C | 132.159 | 32.9856 | -0.2928 | 3 | 2 | |
44,866 | 3.46356 | 1.6614 | 1.5274 | 3.6795 | 66.38 | -0.2525 | 0.0111 | 0.2636 | 887.815 | 0.128364 | -437.898302 | -437.892273 | -437.891329 | -437.928563 | 25.3 | O=C1OC2CC1C1NC21 | O=C1OC2CC1C1NC21 | true | CC1CC2CC1C1CC21 | O=C1OC2CC1C1NC21 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
59,307 | 2.63909 | 1.20381 | 0.91089 | 2.7381 | 83.91 | -0.257 | 0.0311 | 0.2881 | 1,358.0334 | 0.192892 | -404.365838 | -404.355786 | -404.354842 | -404.400813 | 37.212 | CC(C)C1OC(=N)C1C | CC(C)C1OC(=N)C1C | true | CC(C)C1CC(C)C1C | N=C1CCO1 | 127.187 | 36.6017 | 1.65457 | 2 | 1 |
105,029 | 2.09707 | 1.31347 | 1.08641 | 2.248 | 78.86 | -0.2637 | -0.038 | 0.2257 | 1,248.7091 | 0.18013 | -424.224876 | -424.214947 | -424.214003 | -424.260036 | 36.725 | CCC1(CC1)C(O)C=O | CCC1(C(O)C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
30,553 | 3.38607 | 1.0806 | 0.82584 | 4.6826 | 75.32 | -0.1962 | -0.0056 | 0.1905 | 1,309.7686 | 0.113348 | -453.966627 | -453.958398 | -453.957454 | -453.999701 | 30.854 | NC=[NH+]C1=COC=C1[O-] | NC=[NH+]c1cocc1[O-] | false | CCCC1CCCC1C | c1ccoc1 | 126.115 | 29.0281 | -1.9477 | 2 | 2 |
13,521 | 3.12878 | 1.71144 | 1.19925 | 2.7354 | 72.48 | -0.2172 | -0.0096 | 0.2076 | 1,035.305 | 0.163701 | -365.05803 | -365.049183 | -365.048239 | -365.092229 | 31.687 | CN1CCC1C(C)=O | CC(=O)C1CCN1C | false | CC(C)C1CCC1C | C1CNC1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
96,679 | 4.795 | 0.70895 | 0.6226 | 16.7373 | 72.04 | -0.1667 | -0.0277 | 0.1391 | 1,721.3005 | 0.13283 | -492.271777 | -492.261109 | -492.260165 | -492.309476 | 35.944 | C[NH+]=C(N)OCC([O-])=O | C[NH+]=C(N)OCC(=O)[O-] | false | CCC(C)CCC(C)C | 132.119 | 27.0401 | -4.222 | 3 | 2 | |
125,319 | 4.61898 | 0.85183 | 0.77907 | 2.4143 | 76.96 | -0.237 | -0.0373 | 0.1996 | 1,463.542 | 0.135288 | -418.037421 | -418.028393 | -418.027449 | -418.073401 | 30.945 | CC1=CN(CC=O)N=C1 | Cc1cnn(CC=O)c1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 124.143 | 33.028 | 0.39042 | 3 | 0 |
72,567 | 2.3834 | 2.0213 | 1.5112 | 2.8046 | 67.39 | -0.2343 | -0.0215 | 0.2128 | 928.4883 | 0.136211 | -458.994553 | -458.987031 | -458.986087 | -459.02635 | 29.296 | CC12OCC(CC1=O)O2 | CC12OCC(CC1=O)O2 | true | CC1CC2CCC1(C)C2 | O=C1CC2COC1O2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
57,660 | 2.98256 | 0.99449 | 0.9137 | 4.3676 | 79.82 | -0.2646 | 0.0136 | 0.2782 | 1,380.74 | 0.1796 | -424.239996 | -424.229916 | -424.228972 | -424.275157 | 37.117 | CC(C)(OC=O)C1CC1 | CC(C)(OC=O)C1CC1 | true | CCCC(C)(C)C1CC1 | C1CC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
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