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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
28,658 | 5.95051 | 1.0402 | 0.88583 | 2.6654 | 86.66 | -0.2173 | -0.0444 | 0.1729 | 1,228.6552 | 0.102132 | -395.752267 | -395.744619 | -395.743675 | -395.78422 | 29.44 | NC1=NC=C(N=C1)C#C | C#Cc1cnc(N)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 119.127 | 34.3794 | 0.0401 | 3 | 1 |
92,774 | 3.56373 | 1.09727 | 0.98949 | 1.6594 | 78.27 | -0.2371 | 0.0152 | 0.2524 | 1,254.3764 | 0.160297 | -419.191114 | -419.182732 | -419.181787 | -419.22452 | 31.706 | OC1CN=C(C1)N1CC1 | OC1CN=C(N2CC2)C1 | false | CC1CCC(C2CC2)C1 | C1CN=C(N2CC2)C1 | 126.159 | 34.4988 | -0.5349 | 3 | 1 |
49,729 | 3.03008 | 1.26446 | 1.19916 | 4.1544 | 75.23 | -0.235 | -0.0186 | 0.2164 | 1,097.9763 | 0.136303 | -421.816955 | -421.809223 | -421.808279 | -421.849537 | 29.214 | O=CC1C2OCC=CC12 | O=CC1C2C=CCOC12 | false | CCC1C2CCCCC12 | C1=CC2CC2OC1 | 124.139 | 31.924 | 0.3863 | 2 | 0 |
40,315 | 3.09698 | 1.20313 | 1.02682 | 1.7488 | 81.92 | -0.2597 | 0.0906 | 0.3503 | 1,255.0266 | 0.182298 | -387.040716 | -387.031984 | -387.03104 | -387.074677 | 33.651 | C1CC1C1(CO1)C1CC1 | C1CC1C1(C2CC2)CO1 | false | C1CC1C1(C2CC2)CC1 | C1CC1C1(C2CC2)CO1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
115,940 | 3.57663 | 1.05341 | 0.89672 | 2.5231 | 81.69 | -0.2158 | 0.0734 | 0.2891 | 1,344.0956 | 0.196242 | -404.325164 | -404.31647 | -404.315526 | -404.35846 | 33.839 | OCC1CCN2CC2C1 | OCC1CCN2CC2C1 | true | CCC1CCC2CC2C1 | C1CCN2CC2C1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
9,866 | 6.05871 | 0.92865 | 0.86186 | 1.2366 | 82.21 | -0.2329 | -0.0225 | 0.2104 | 1,295.546 | 0.104655 | -345.329703 | -345.321545 | -345.320601 | -345.362262 | 30.354 | OC1(CC1)C#CC#C | C#CC#CC1(O)CC1 | false | CCCCC1(C)CC1 | C1CC1 | 106.124 | 30.7928 | 0.1479 | 1 | 1 |
32,301 | 2.81351 | 1.56372 | 1.01143 | 2.0077 | 74.41 | -0.2116 | -0.0487 | 0.1629 | 1,114.229 | 0.113596 | -454.000508 | -453.992353 | -453.991408 | -454.034011 | 29.217 | CNC1=NC=COC1=O | CNc1nccoc1=O | false | CCC1CCCCC1C | O=c1cncco1 | 126.115 | 32.3197 | 0.0765 | 4 | 1 |
92,446 | 2.15666 | 1.68754 | 1.38973 | 1.5183 | 83.11 | -0.2475 | 0.0635 | 0.311 | 1,093.0634 | 0.208789 | -388.314832 | -388.30647 | -388.305526 | -388.347198 | 34.096 | CC1CC2CCC1C2O | CC1CC2CCC1C2O | true | CC1CC2CCC1C2C | C1CC2CCC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
68,518 | 2.66448 | 1.87284 | 1.46573 | 0.877 | 63.87 | -0.249 | -0.0165 | 0.2324 | 895.1668 | 0.112491 | -457.724714 | -457.717717 | -457.716772 | -457.755952 | 27.822 | OC12CC(C3OC13)C2=O | O=C1C2CC1(O)C1OC21 | false | CC1C2CC1(C)C1CC21 | O=C1C2CC1C1OC21 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
73,234 | 2.22763 | 1.93541 | 1.46091 | 4.7357 | 67.55 | -0.2441 | 0.0077 | 0.2519 | 955.9936 | 0.138439 | -455.154249 | -455.1466 | -455.145656 | -455.18625 | 29.615 | NC12CNC1COC2=O | NC12CNC1COC2=O | true | CC1CCC2CCC12C | O=C1OCC2NCC12 | 128.131 | 29.6681 | -1.7875 | 4 | 2 |
103,252 | 3.9229 | 1.03997 | 1.00091 | 3.1102 | 72.55 | -0.2455 | 0.0054 | 0.2509 | 1,223.5577 | 0.146809 | -439.071049 | -439.0622 | -439.061256 | -439.104504 | 33.182 | CC1(CO)C2NC(=O)C12 | CC1(CO)C2NC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1NC2CC12 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
105,142 | 2.55325 | 1.23243 | 0.96521 | 2.0094 | 68.4 | -0.2705 | -0.0393 | 0.2312 | 1,189.6362 | 0.099967 | -432.846978 | -432.838051 | -432.837107 | -432.881046 | 31.157 | NCC1(OC1C#N)C#N | N#CC1OC1(C#N)CN | false | CCC1CC1(CC)CC | C1CO1 | 123.115 | 27.8844 | -0.87014 | 4 | 1 |
12,184 | 3.7335 | 1.46031 | 1.2129 | 5.3216 | 66.95 | -0.2651 | -0.0445 | 0.2206 | 1,000.1482 | 0.117904 | -362.688466 | -362.680523 | -362.679579 | -362.721275 | 28.175 | CC1CC(C#N)C1=O | CC1CC(C#N)C1=O | true | CCC1CC(C)C1C | O=C1CCC1 | 109.128 | 27.891 | 0.73508 | 2 | 0 |
94,191 | 2.76775 | 1.27346 | 1.18906 | 2.0915 | 74.43 | -0.2403 | 0.0582 | 0.2985 | 1,153.5486 | 0.169891 | -440.236109 | -440.226725 | -440.225781 | -440.270278 | 34.738 | CC1(OCC1O)C1CN1 | CC1(C2CN2)OCC1O | false | CC1CCC1(C)C1CC1 | C1CC(C2CN2)O1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
78,691 | 3.91788 | 1.21213 | 1.10919 | 1.1842 | 86.79 | -0.2081 | 0.0803 | 0.2884 | 1,215.0412 | 0.192737 | -367.118227 | -367.109515 | -367.10857 | -367.150731 | 34.9 | CN1C2C3C1C2C3(C)C | CN1C2C3C1C2C3(C)C | true | CC1C2C3C1C2C3(C)C | C1C2C3NC2C13 | 123.199 | 36.1 | 0.9548 | 1 | 0 |
38,722 | 2.43771 | 2.01536 | 1.53566 | 2.2387 | 80.02 | -0.2502 | 0.074 | 0.3242 | 961.2 | 0.186342 | -387.074695 | -387.06782 | -387.066876 | -387.105378 | 29.785 | C1C2OC22CC1CCC2 | C1CC2CC3OC3(C1)C2 | false | C1CC2CC3CC3(C1)C2 | C1CC2CC3OC3(C1)C2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
51,587 | 5.11071 | 0.66726 | 0.64895 | 3.4275 | 75.02 | -0.257 | -0.04 | 0.217 | 1,670.7684 | 0.133901 | -417.985625 | -417.976241 | -417.975297 | -418.021798 | 32.118 | O=CCC1CN1CC#N | N#CCN1CC1CC=O | false | CCCC1CC1CCC | C1CN1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
13,047 | 4.27365 | 1.37689 | 1.0954 | 3.7291 | 64.69 | -0.2448 | -0.0417 | 0.2031 | 1,047.9916 | 0.117426 | -399.795748 | -399.787799 | -399.786855 | -399.829183 | 27.6 | N=COC1CCC1=O | N=COC1CCC1=O | true | CCCC1CCC1C | O=C1CCC1 | 113.116 | 27.8977 | 0.34157 | 3 | 1 |
129,460 | 4.54165 | 1.01323 | 0.86335 | 5.7553 | 71.1 | -0.2285 | 0.0112 | 0.2396 | 1,286.934 | 0.126641 | -434.127397 | -434.11914 | -434.118195 | -434.161213 | 30.068 | NC(=O)CC1=CC=NN1 | NC(=O)Cc1ccn[nH]1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.131 | 31.4861 | -0.5625 | 2 | 2 |
63,220 | 2.34694 | 1.58875 | 1.23362 | 2.1653 | 81.74 | -0.2278 | 0.0181 | 0.2459 | 1,095.1869 | 0.158448 | -382.053687 | -382.044597 | -382.043653 | -382.08704 | 35.011 | CC1(C)N=CNC1C#C | C#CC1NC=NC1(C)C | false | CCC1CCCC1(C)C | C1=NCCN1 | 122.171 | 38.3277 | 0.3983 | 2 | 1 |
129,989 | 3.2637 | 1.50663 | 1.03079 | 3.0429 | 61.24 | -0.2483 | -0.0727 | 0.1756 | 1,033.3517 | 0.078296 | -505.964512 | -505.957209 | -505.956265 | -505.996271 | 27.567 | NC1=NC(O)=NOC1=O | Nc1nc(O)noc1=O | false | CC1CCC(C)C(C)C1 | O=c1cncno1 | 129.075 | 26.6452 | -1.2824 | 6 | 2 |
18,847 | 4.02865 | 2.49477 | 2.07246 | 4.0198 | 61.06 | -0.2407 | -0.0313 | 0.2094 | 667.7867 | 0.097102 | -361.43558 | -361.430097 | -361.429152 | -361.464963 | 22.137 | O=C1C2C=CC3C2N13 | O=C1C2C=CC3C2N13 | true | CC1C2CCC3C1C23 | O=C1C2C=CC3C2N13 | 107.112 | 27.052 | -0.2346 | 1 | 0 |
39,320 | 2.82899 | 1.67995 | 1.26991 | 1.7157 | 80.85 | -0.2576 | 0.0817 | 0.3393 | 1,052.9777 | 0.185884 | -387.082138 | -387.074851 | -387.073906 | -387.113663 | 30.082 | C1CC2C3OC3CCC12 | C1CC2OC2C2CCC12 | false | C1CC2CC2C2CCC12 | C1CC2OC2C2CCC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
12,695 | 3.22767 | 1.97969 | 1.29416 | 3.6914 | 65.55 | -0.2482 | 0.0253 | 0.2734 | 935.2053 | 0.143271 | -401.046563 | -401.038601 | -401.037656 | -401.078841 | 29.007 | CN1CCC(O)C1=O | CN1CCC(O)C1=O | true | CC1CCC(C)C1C | O=C1CCCN1 | 115.132 | 28.2608 | -0.7906 | 2 | 1 |
7,267 | 4.41161 | 1.21728 | 0.96627 | 3.0971 | 70.93 | -0.2416 | 0.0085 | 0.2501 | 1,186.9921 | 0.141873 | -397.220994 | -397.211566 | -397.210622 | -397.255901 | 31.748 | CN(C)C(=O)NC=N | CN(C)C(=O)NC=N | true | CCCC(C)C(C)C | 115.136 | 31.0024 | -0.13533 | 2 | 2 | |
15,801 | 6.13835 | 0.9026 | 0.85135 | 2.4737 | 76.93 | -0.2407 | -0.0066 | 0.2341 | 1,426.8312 | 0.175723 | -349.024292 | -349.01512 | -349.014176 | -349.058984 | 32.725 | CCCC(=O)C1CC1 | CCCC(=O)C1CC1 | true | CCCC(C)C1CC1 | C1CC1 | 112.172 | 32.639 | 1.7656 | 1 | 0 |
64,519 | 3.53664 | 1.45296 | 1.2893 | 3.4093 | 75.26 | -0.2353 | -0.0223 | 0.213 | 1,014.8108 | 0.146988 | -401.877582 | -401.869809 | -401.868865 | -401.909813 | 30.332 | CC1(C=O)C2C3CN1C23 | CC1(C=O)C2C3CN1C32 | false | CCC1(C)C2CC3C2C31 | C1C2C3CN1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
124,275 | 4.35011 | 1.09869 | 0.88191 | 2.7382 | 67.39 | -0.2413 | -0.0707 | 0.1705 | 1,225.0148 | 0.101332 | -470.07436 | -470.066114 | -470.06517 | -470.108241 | 29.099 | CC(=O)C1=NNC(=O)N1 | CC(=O)c1n[nH]c(=O)[nH]1 | false | CC1CCC(C(C)C)C1 | O=c1[nH]cn[nH]1 | 127.103 | 29.2129 | -0.6994 | 3 | 2 |
37,169 | 3.4041 | 1.72307 | 1.58014 | 1.9274 | 77.74 | -0.2419 | 0.0699 | 0.3117 | 916.4051 | 0.162491 | -385.789229 | -385.783045 | -385.782101 | -385.819265 | 27.448 | C1C2C1C13COC1C2C3 | C1C2C3CC4(COC34)C12 | false | C1CC23CC(C4CC42)C13 | C1C2C3CC4(COC34)C12 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
53,819 | 3.35417 | 1.20315 | 0.90054 | 0.9837 | 71.74 | -0.2323 | -0.0268 | 0.2055 | 1,253.268 | 0.136641 | -455.19591 | -455.186954 | -455.186009 | -455.230323 | 31.862 | NC(=O)C(=O)N1CCC1 | NC(=O)C(=O)N1CCC1 | true | CC(C)C(C)C1CCC1 | C1CNC1 | 128.131 | 30.3914 | -1.296 | 2 | 1 |
72,222 | 3.2742 | 1.7023 | 1.37884 | 0.5102 | 77.74 | -0.2134 | 0.0659 | 0.2793 | 997.079 | 0.172857 | -403.120787 | -403.113354 | -403.11241 | -403.152469 | 30.017 | CC12CN3CCC(O1)C23 | CC12CN3CCC(O1)C32 | false | CC12CC3CCC(C1)C32 | C1CN2CC3OC1C32 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
84,793 | 2.6466 | 1.30888 | 1.10043 | 2.4553 | 83.46 | -0.2366 | -0.0101 | 0.2265 | 1,209.4786 | 0.181718 | -387.128584 | -387.119182 | -387.118237 | -387.163073 | 34.971 | CC1C=CCC1C(C)=O | CC(=O)C1CC=CC1C | false | CC(C)C1CCCC1C | C1=CCCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
53,909 | 2.12749 | 1.55818 | 1.04883 | 4.4761 | 74.38 | -0.2327 | 0.0138 | 0.2465 | 1,151.5756 | 0.135181 | -417.976197 | -417.966981 | -417.966037 | -418.010518 | 34.039 | NC(=O)C(C#C)C1CN1 | C#CC(C(N)=O)C1CN1 | false | CCC(C(C)C)C1CC1 | C1CN1 | 124.143 | 33.3081 | -1.3071 | 2 | 2 |
10,962 | 5.58587 | 1.29425 | 1.18203 | 2.7077 | 68.92 | -0.2439 | 0.0817 | 0.3256 | 1,069.0225 | 0.151746 | -384.894283 | -384.885999 | -384.885055 | -384.926937 | 30.347 | COC1CC2(C)OC12 | COC1CC2(C)OC12 | true | CCC1CC2(C)CC12 | C1CC2OC12 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
83,020 | 2.98235 | 1.32393 | 1.15065 | 3.8819 | 76.42 | -0.2502 | -0.053 | 0.1972 | 1,085.5754 | 0.124885 | -400.757484 | -400.749504 | -400.748559 | -400.790242 | 29.783 | OC1C2CC=C(C#N)C12 | N#CC1=CCC2C(O)C12 | false | CCC1CCC2C(C)C12 | C1=CC2CC2C1 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
92,194 | 3.14 | 1.53772 | 1.30612 | 1.726 | 82.27 | -0.2357 | 0.0873 | 0.3231 | 1,058.2526 | 0.184489 | -387.032419 | -387.025059 | -387.024115 | -387.063729 | 31.022 | CC1CC2OC3CC12C3 | CC1CC2OC3CC12C3 | true | CC1CC2CC3CC12C3 | C1CC23CC(C2)OC13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
41,598 | 2.79945 | 1.76153 | 1.63805 | 0.6036 | 76.85 | -0.2076 | 0.07 | 0.2777 | 941.3593 | 0.174627 | -403.105917 | -403.098998 | -403.098054 | -403.137121 | 28.345 | C1OC2C1N1CCCC21 | C1CC2C3OCC3N2C1 | false | C1CC2C(C1)C1CCC21 | C1CC2C3OCC3N2C1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
46,779 | 2.71648 | 1.6625 | 1.30417 | 3.1622 | 79.56 | -0.2498 | 0.0211 | 0.271 | 1,037.1738 | 0.174201 | -403.154535 | -403.147146 | -403.146202 | -403.186225 | 30.209 | N=C1CCC2CC(C2)O1 | N=C1CCC2CC(C2)O1 | true | CC1CCC2CC(C1)C2 | N=C1CCC2CC(C2)O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
77,928 | 2.18468 | 1.39518 | 1.33632 | 1.6354 | 83.2 | -0.2341 | 0.072 | 0.3061 | 1,173.6866 | 0.192481 | -404.271197 | -404.261139 | -404.260195 | -404.305611 | 37.781 | CC1N2C(C)C1(O)C2C | CC1N2C(C)C1(O)C2C | true | CC1C2C(C)C1(C)C2C | C1C2CN1C2 | 127.187 | 35.1748 | 0.2122 | 2 | 1 |
48,564 | 3.57145 | 1.55514 | 1.27155 | 2.7517 | 77.62 | -0.2325 | -0.0238 | 0.2086 | 988.636 | 0.136877 | -384.672459 | -384.66549 | -384.664546 | -384.703756 | 27.986 | O=CC12C=CC3CC1C23 | O=CC12C=CC3CC1C32 | false | CCC12CCC3CC1C32 | C1=CC2C3CC1C23 | 120.151 | 32.724 | 1.0074 | 1 | 0 |
47,845 | 2.4575 | 1.54379 | 1.07962 | 1.9386 | 77.26 | -0.2373 | -0.0247 | 0.2125 | 1,127.8561 | 0.160519 | -423.034552 | -423.026384 | -423.02544 | -423.067394 | 31.367 | O=C1CCOCC=CC1 | O=C1CC=CCOCC1 | false | CC1CCCCCCC1 | O=C1CC=CCOCC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
27,490 | 2.00847 | 1.94182 | 0.99341 | 3.8628 | 71.75 | -0.2528 | -0.0383 | 0.2145 | 1,125.3753 | 0.114729 | -450.213681 | -450.205678 | -450.204734 | -450.246733 | 29.435 | CC1=NC(=O)NC(=N)N1 | Cc1nc(=O)[nH]c(=N)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1[nH]cnc(=O)[nH]1 | 126.119 | 29.8001 | -1.11411 | 3 | 3 |
113,957 | 2.86729 | 1.02152 | 0.85402 | 2.7668 | 79.09 | -0.2451 | 0.0738 | 0.3189 | 1,423.4002 | 0.181576 | -424.176617 | -424.167236 | -424.166292 | -424.211826 | 35.035 | OCC1CC1OC1CC1 | OCC1CC1OC1CC1 | true | CCC1CC1CC1CC1 | C1CC1OC1CC1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
75,793 | 2.55743 | 1.33159 | 1.19608 | 1.0013 | 63.07 | -0.2624 | -0.0458 | 0.2166 | 1,068.042 | 0.108956 | -494.904063 | -494.895233 | -494.894289 | -494.937811 | 32.002 | OC1C(=O)CC1(O)C=O | O=CC1(O)CC(=O)C1O | false | CCC1(C)CC(C)C1C | O=C1CCC1 | 130.099 | 26.6446 | -1.7499 | 4 | 2 |
80,644 | 2.73864 | 1.53217 | 1.20024 | 4.1426 | 80.48 | -0.2322 | 0.0351 | 0.2673 | 1,092.8282 | 0.172859 | -403.162966 | -403.155022 | -403.154078 | -403.195518 | 31.121 | CC1C2CC(C2)N1C=O | CC1C2CC(C2)N1C=O | true | CCC1C2CC(C2)C1C | C1NC2CC1C2 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
104,216 | 2.62673 | 1.25707 | 1.19005 | 1.7063 | 78.2 | -0.2494 | 0.0758 | 0.3252 | 1,197.4124 | 0.180001 | -424.194373 | -424.184743 | -424.183799 | -424.228771 | 35.787 | CCC1(C)OCC11CO1 | CCC1(C)OCC12CO2 | false | CCC1(C)CCC12CC2 | C1OCC12CO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
43,900 | 2.78136 | 1.43217 | 1.12366 | 2.9534 | 70.66 | -0.2454 | -0.0436 | 0.2018 | 1,062.7349 | 0.112892 | -416.791183 | -416.783499 | -416.782555 | -416.823654 | 28.775 | O=C1CC2(CNC12)C#N | N#CC12CNC1C(=O)C2 | false | CCC12CCC1C(C)C2 | O=C1CC2CNC12 | 122.127 | 29.4607 | -0.55902 | 3 | 1 |
94,235 | 2.90322 | 1.12272 | 1.03005 | 3.671 | 82.87 | -0.2437 | 0.0327 | 0.2763 | 1,290.1306 | 0.193072 | -404.375455 | -404.365509 | -404.364565 | -404.41011 | 37.212 | CC1CCC1(C)NC=O | CC1CCC1(C)NC=O | true | CCCC1(C)CCC1C | C1CCC1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
12,478 | 3.48789 | 1.93276 | 1.36835 | 3.5613 | 66.12 | -0.2565 | 0.0202 | 0.2767 | 903.6284 | 0.1442 | -400.997818 | -400.990541 | -400.989597 | -401.029609 | 27.282 | N=C1COCCCO1 | N=C1COCCCO1 | true | CC1CCCCCC1 | N=C1COCCCO1 | 115.132 | 29.1147 | 0.40057 | 3 | 1 |
47,500 | 2.7677 | 1.45272 | 1.12224 | 1.7838 | 75.68 | -0.2381 | -0.0157 | 0.2224 | 1,120.6797 | 0.159726 | -423.040002 | -423.032051 | -423.031107 | -423.072545 | 31.295 | O=C1CCOC2(CC2)C1 | O=C1CCOC2(CC2)C1 | true | CC1CCCC2(CC2)C1 | O=C1CCOC2(CC2)C1 | 126.155 | 32.158 | 0.8985 | 2 | 0 |
119,322 | 2.39051 | 1.07994 | 0.88385 | 2.4324 | 72.03 | -0.2559 | -0.0322 | 0.2237 | 1,355.0923 | 0.156889 | -460.136241 | -460.12645 | -460.125506 | -460.172079 | 33.96 | OCCC1(COC1)C=O | O=CC1(CCO)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 130.143 | 31.0188 | -0.4157 | 3 | 1 |
68,654 | 5.1929 | 0.87956 | 0.8618 | 4.4588 | 77.88 | -0.2745 | 0.0042 | 0.2787 | 1,388.6262 | 0.158039 | -423.009329 | -423.000586 | -422.999642 | -423.044859 | 32.304 | CC12CC(C1)(C2)OC=O | CC12CC(OC=O)(C1)C2 | false | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 126.155 | 31.838 | 1.102 | 2 | 0 |
13,759 | 3.81259 | 2.08815 | 1.54287 | 2.7387 | 57.04 | -0.2624 | -0.0006 | 0.2618 | 795.2477 | 0.109069 | -415.86883 | -415.862249 | -415.861305 | -415.899466 | 25.226 | [O-]C(=O)C1CN1C=[NH2+] | [NH2+]=CN1CC1C(=O)[O-] | false | CCC1CC1C(C)C | C1CN1 | 114.104 | 23.4904 | -3.7921 | 2 | 1 |
4,873 | 4.61603 | 1.35921 | 1.10107 | 1.7273 | 65.09 | -0.1846 | 0.0422 | 0.2268 | 1,033.5172 | 0.119655 | -399.826601 | -399.818803 | -399.817859 | -399.858926 | 28.887 | OCC1=CC=C(O)N1 | OCc1ccc(O)[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 113.116 | 28.3803 | 0.2126 | 2 | 3 |
42,930 | 2.65506 | 1.42475 | 1.14371 | 3.4777 | 74.36 | -0.2418 | 0.006 | 0.2478 | 1,091.6064 | 0.123331 | -400.697852 | -400.689647 | -400.688703 | -400.731245 | 30.538 | O=C1C2CC2N1CC#C | C#CCN1C(=O)C2CC21 | false | CCCC1C(C)C2CC12 | O=C1NC2CC12 | 121.139 | 32.441 | -0.1497 | 1 | 0 |
37,331 | 3.11017 | 1.79427 | 1.71867 | 0.1401 | 83.37 | -0.2498 | 0.0967 | 0.3465 | 920.0119 | 0.187677 | -349.92902 | -349.92285 | -349.921906 | -349.958938 | 28.375 | C1C2C1C1CC2C2CC12 | C1C2C1C1CC2C2CC21 | false | C1C2C1C1CC2C2CC21 | C1C2C1C1CC2C2CC21 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
108,648 | 2.1738 | 1.58184 | 0.93394 | 2.8419 | 76.54 | -0.2395 | -0.0134 | 0.2261 | 1,222.7403 | 0.146957 | -439.137805 | -439.128164 | -439.12722 | -439.173531 | 33.856 | CC1=C(CO)C(=O)NC1 | CC1=C(CO)C(=O)NC1 | true | CCC1C(C)CCC1C | O=C1C=CCN1 | 127.143 | 32.7955 | -0.575 | 2 | 2 |
20,794 | 3.12562 | 1.75908 | 1.22463 | 3.3749 | 70.72 | -0.2415 | -0.0032 | 0.2383 | 1,009.4195 | 0.141862 | -363.875403 | -363.867189 | -363.866245 | -363.908946 | 29.063 | CCC1=C(C)ON=C1 | CCc1cnoc1C | false | CCC1CCCC1C | c1cnoc1 | 111.144 | 30.618 | 1.54542 | 2 | 0 |
121,541 | 5.4275 | 0.4945 | 0.46915 | 1.8976 | 84.54 | -0.2539 | 0.0162 | 0.2701 | 2,335.1671 | 0.156235 | -422.957962 | -422.947668 | -422.946724 | -422.995702 | 34.788 | CCOCC#CC1CO1 | CCOCC#CC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 126.155 | 34.009 | 0.4251 | 2 | 0 |
50,678 | 1.94233 | 1.74056 | 1.0413 | 2.5828 | 74.27 | -0.2474 | -0.0232 | 0.2242 | 1,140.2374 | 0.134671 | -421.796506 | -421.78773 | -421.786786 | -421.831241 | 31.499 | O=CC1COCC1C#C | C#CC1COCC1C=O | false | CCC1CCCC1CC | C1CCOC1 | 124.139 | 32.696 | 0.0811 | 2 | 0 |
35,771 | 3.8384 | 1.18464 | 0.99986 | 2.8818 | 78.12 | -0.2463 | 0.0386 | 0.2849 | 1,188.9578 | 0.148648 | -401.885022 | -401.877144 | -401.8762 | -401.917377 | 30.945 | C#CC1CC2NC2CO1 | C#CC1CC2NC2CO1 | true | CCC1CCC2CC2C1 | C1CC2NC2CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
1,787 | 5.11709 | 1.77841 | 1.58367 | 2.0298 | 60.44 | -0.2559 | 0.0833 | 0.3393 | 838.6633 | 0.146244 | -346.840727 | -346.832489 | -346.831545 | -346.872904 | 29.687 | CC1OC1(C)CO | CC1OC1(C)CO | true | CCC1(C)CC1C | C1CO1 | 102.133 | 26.0378 | 0.1561 | 2 | 1 |
125,618 | 4.63054 | 0.79628 | 0.71476 | 1.6083 | 74.83 | -0.2469 | 0.0157 | 0.2626 | 1,575.1226 | 0.14856 | -435.301544 | -435.29225 | -435.291306 | -435.337063 | 32.578 | CC1=NNC(CCO)=N1 | Cc1n[nH]c(CCO)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 127.147 | 31.9095 | -0.35208 | 3 | 2 |
20,590 | 3.484 | 1.90092 | 1.23936 | 5.1413 | 60.23 | -0.2684 | -0.065 | 0.2034 | 890.9633 | 0.081791 | -414.65301 | -414.645679 | -414.644735 | -414.684968 | 25.132 | CC1=C(C=O)N=NO1 | Cc1onnc1C=O | false | CCC1CCCC1C | c1conn1 | 112.088 | 24.4225 | 0.19052 | 4 | 0 |
20,814 | 3.30256 | 1.83959 | 1.30391 | 2.5994 | 74.45 | -0.2275 | 0.0274 | 0.2549 | 975.4845 | 0.155117 | -344.015658 | -344.007399 | -344.006455 | -344.049083 | 29.453 | CCC1=CC=NN1C | CCc1ccnn1C | false | CCC1CCCC1C | c1cn[nH]c1 | 110.16 | 32.586 | 0.9825 | 2 | 0 |
115,516 | 4.34881 | 0.75211 | 0.69487 | 2.4715 | 81.96 | -0.2608 | 0.0774 | 0.3382 | 1,662.9332 | 0.206171 | -425.43208 | -425.42202 | -425.421075 | -425.468368 | 37.007 | OCC1CCC(CO)C1 | OCC1CCC(CO)C1 | true | CCC1CCC(CC)C1 | C1CCCC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
60,285 | 4.3643 | 0.72338 | 0.64716 | 2.2901 | 87.62 | -0.2471 | 0.0296 | 0.2767 | 1,803.3625 | 0.192964 | -404.353681 | -404.343587 | -404.342643 | -404.3902 | 36.275 | CC(C)CN=C1CCO1 | CC(C)CN=C1CCO1 | true | CC(C)CCC1CCC1 | N=C1CCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
40,117 | 2.16988 | 2.07489 | 1.27058 | 1.8611 | 80.79 | -0.2377 | 0.0109 | 0.2487 | 1,031.3347 | 0.159841 | -385.867237 | -385.859567 | -385.858623 | -385.899586 | 30.798 | C1CC11CC=CC11CO1 | C1=CC2(CO2)C2(C1)CC2 | false | C1CC2(CC2)C2(C1)CC2 | C1=CC2(CO2)C2(C1)CC2 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
88,191 | 3.36102 | 1.22252 | 1.06091 | 1.8654 | 79.12 | -0.2288 | 0.0204 | 0.2493 | 1,178.292 | 0.15978 | -423.006911 | -422.998715 | -422.997771 | -423.039508 | 32.049 | OC1CC11COCC=C1 | OC1CC12C=CCOC2 | false | CC1CC12CCCCC2 | C1=CC2(CC2)COC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
129,744 | 3.41454 | 1.12954 | 0.88503 | 2.3421 | 62.67 | -0.2324 | -0.0178 | 0.2147 | 1,206.9332 | 0.08858 | -489.884132 | -489.876115 | -489.875171 | -489.917717 | 28.338 | NC1=C(OC=O)C=NO1 | Nc1oncc1OC=O | false | CCCC1CCCC1C | c1cnoc1 | 128.087 | 27.6074 | -0.208 | 5 | 1 |
96,926 | 2.39461 | 1.36866 | 1.12262 | 2.0733 | 83.04 | -0.2441 | 0.0267 | 0.2708 | 1,220.3747 | 0.168866 | -403.126587 | -403.116846 | -403.115902 | -403.161151 | 35.217 | CN=C1OC2C(C)C12C | CN=C1OC2C(C)C12C | true | CCC1CC2C(C)C12C | N=C1OC2CC12 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
23,514 | 3.92825 | 1.33086 | 1.19311 | 1.0415 | 75.57 | -0.2221 | 0.0108 | 0.2329 | 1,047.3438 | 0.137744 | -417.921495 | -417.914488 | -417.913544 | -417.952839 | 28.357 | ON=C1CN2CC3C2C13 | ON=C1CN2CC3C1C32 | false | CCC1CC2CC3C1C23 | N=C1CN2CC3C1C32 | 124.143 | 31.5625 | -0.2396 | 3 | 1 |
53,786 | 2.36246 | 1.31671 | 1.18787 | 3.8761 | 62.4 | -0.2439 | -0.0986 | 0.1453 | 1,086.6101 | 0.085654 | -489.903234 | -489.893653 | -489.892708 | -489.938593 | 31.97 | NC(=N)C(=O)C(=O)C=O | N=C(N)C(=O)C(=O)C=O | false | CCC(C)C(C)C(C)C | 128.087 | 27.9921 | -1.74053 | 4 | 2 | |
33,986 | 2.35872 | 1.7118 | 1.20626 | 3.3609 | 78.58 | -0.2496 | 0.0072 | 0.2568 | 1,052.2395 | 0.136753 | -380.822541 | -380.814786 | -380.813842 | -380.854771 | 30.091 | N#CC12NC1CC21CC1 | N#CC12NC1CC21CC1 | true | CCC12CC1CC21CC1 | C1CC12CC1NC12 | 120.155 | 31.5517 | 0.40448 | 2 | 1 |
20,138 | 5.38914 | 1.39778 | 1.27159 | 1.5337 | 68.16 | -0.2333 | 0.0709 | 0.3043 | 982.3796 | 0.143202 | -363.781924 | -363.77497 | -363.774026 | -363.813464 | 26.686 | C1NC1C1OC2CC12 | C1NC1C1OC2CC21 | false | C1CC1C1CC2CC21 | C1NC1C1OC2CC21 | 111.144 | 28.5587 | -0.2545 | 2 | 1 |
115,767 | 2.61022 | 0.95562 | 0.7545 | 3.8835 | 80.93 | -0.2762 | 0.01 | 0.2862 | 1,546.1753 | 0.181328 | -424.24572 | -424.23603 | -424.235086 | -424.281329 | 34.778 | CCC1CCC1OC=O | CCC1CCC1OC=O | true | CCCC1CCC1CC | C1CCC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
40,622 | 4.36104 | 1.11338 | 1.09455 | 2.1303 | 72.37 | -0.243 | -0.0069 | 0.2362 | 1,143.6873 | 0.136407 | -421.743433 | -421.736348 | -421.735404 | -421.775351 | 27.901 | C1OC1C1C2OC1C=C2 | C1=CC2OC1C2C1CO1 | false | C1CC1C1C2CCC1C2 | C1=CC2OC1C2C1CO1 | 124.139 | 31.031 | 0.3386 | 2 | 0 |
124,220 | 4.82645 | 0.99646 | 0.90382 | 1.8584 | 72.3 | -0.2419 | 0.0047 | 0.2466 | 1,283.8347 | 0.125203 | -434.090021 | -434.081737 | -434.080793 | -434.124018 | 29.918 | CC(=N)OC1=CC=NN1 | CC(=N)Oc1ccn[nH]1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.131 | 32.6164 | 0.78567 | 3 | 2 |
65,739 | 3.131 | 1.19675 | 1.10138 | 3.3433 | 70.57 | -0.2684 | 0.0092 | 0.2776 | 1,157.4218 | 0.135445 | -455.16309 | -455.154574 | -455.15363 | -455.196691 | 31.066 | CC1(CN=CO1)OC=N | CC1(OC=N)CN=CO1 | false | CCCC1(C)CCCC1 | C1=NCCO1 | 128.131 | 32.7177 | 0.38477 | 4 | 1 |
5,940 | 4.45071 | 1.17503 | 1.16449 | 1.9488 | 69.3 | -0.2626 | 0.0386 | 0.3013 | 1,092.5894 | 0.150409 | -384.908121 | -384.89864 | -384.897696 | -384.941699 | 35.263 | CC(O)(CO)CC#C | C#CCC(C)(O)CO | false | CCCC(C)(C)CC | 114.144 | 31.1596 | -0.247 | 2 | 2 | |
130,514 | 3.9937 | 1.73686 | 1.21044 | 0.672 | 76.39 | -0.2378 | -0.0974 | 0.1403 | 922.3598 | 0.092208 | -415.604051 | -415.598174 | -415.59723 | -415.634205 | 23.467 | O1N=CC=C2N=CC=C12 | c1cc2nccc-2on1 | false | C1CCC2CCCC2C1 | c1cc2nccc-2on1 | 120.111 | 30.92 | 1.1744 | 3 | 0 |
94,126 | 1.86892 | 1.51884 | 1.28677 | 4.144 | 82.29 | -0.2772 | 0.011 | 0.2882 | 1,132.3664 | 0.146032 | -364.78549 | -364.776232 | -364.775288 | -364.819276 | 34.472 | CC1CCC1(C#C)C#N | C#CC1(C#N)CCC1C | false | CCC1(CC)CCC1C | C1CCC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
63,883 | 2.69535 | 1.58465 | 1.33078 | 2.6348 | 74.58 | -0.2488 | -0.0138 | 0.235 | 1,036.2439 | 0.158558 | -423.023131 | -423.014903 | -423.013959 | -423.055424 | 32.353 | CC1(C)CC2OC1C2=O | CC1(C)CC2OC1C2=O | true | CC1C2CC1C(C)(C)C2 | O=C1C2CCC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
119,887 | 4.1243 | 0.89181 | 0.76258 | 0.8684 | 85.38 | -0.2348 | 0.0375 | 0.2723 | 1,569.4781 | 0.195532 | -404.384289 | -404.375062 | -404.374118 | -404.418716 | 34.466 | CCOC1=NCCCC1 | CCOC1=NCCCC1 | true | CCCC1CCCCC1 | C1=NCCCC1 | 127.187 | 37.779 | 1.6053 | 2 | 0 |
59,218 | 2.51823 | 1.41451 | 1.01396 | 3.8066 | 78.56 | -0.2437 | -0.0114 | 0.2322 | 1,219.4089 | 0.170006 | -403.136888 | -403.127868 | -403.126924 | -403.170698 | 33.873 | CC(C)C1C2CN2C1=O | CC(C)C1C(=O)N2CC12 | false | CC(C)C1C(C)C2CC21 | O=C1CC2CN12 | 125.171 | 33.829 | 0.483 | 1 | 0 |
106,467 | 3.12546 | 1.37422 | 1.18527 | 1.4609 | 82.71 | -0.2277 | 0.0256 | 0.2533 | 1,120.26 | 0.184344 | -387.083908 | -387.075857 | -387.074913 | -387.116112 | 32.626 | OCC12CC(C1)C=CC2 | OCC12CC=CC(C1)C2 | false | CCC12CCCC(C1)C2 | C1=CC2CC(C1)C2 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
29,687 | 2.43059 | 1.51655 | 0.95058 | 0.8837 | 84.69 | -0.1676 | 0.06 | 0.2277 | 1,264.4253 | 0.169065 | -403.193668 | -403.183111 | -403.182166 | -403.229453 | 37.032 | CN1C(C)=CC(C)=C1O | Cc1cc(C)n(C)c1O | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 125.171 | 36.5518 | 1.34754 | 2 | 1 |
113,805 | 3.99147 | 0.79415 | 0.72583 | 2.272 | 80.25 | -0.2597 | 0.0774 | 0.3371 | 1,617.022 | 0.181121 | -424.186518 | -424.176695 | -424.175751 | -424.222432 | 35.82 | CC1CC1C1OC1CO | CC1CC1C1OC1CO | true | CCC1CC1C1CC1C | C1CC1C1CO1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
72,294 | 2.69622 | 2.33038 | 1.59018 | 1.2436 | 84.64 | -0.1925 | -0.0306 | 0.1619 | 890.3966 | 0.15958 | -348.634802 | -348.627959 | -348.627015 | -348.665256 | 29.594 | CC12CC=C3C4C(C14)C23 | CC12CC=C3C4C(C31)C42 | false | CC12CCC3C4C(C31)C42 | C1=C2C3C(C1)C1C2C31 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
72,617 | 2.16765 | 1.94323 | 1.60141 | 2.9613 | 70.72 | -0.2182 | 0.0733 | 0.2916 | 942.6507 | 0.148039 | -439.028206 | -439.02039 | -439.019446 | -439.060036 | 31.602 | OC12CCC1(O)C1NC21 | OC12CCC1(O)C1NC12 | false | CC12CCC1(C)C1CC12 | C1CC2C1C1NC21 | 127.143 | 29.8453 | -1.4036 | 3 | 3 |
71,719 | 2.33888 | 2.11708 | 1.75123 | 0.6548 | 73.54 | -0.2403 | 0.0713 | 0.3116 | 902.4876 | 0.147069 | -401.869367 | -401.861893 | -401.860949 | -401.90077 | 29.963 | CC12OC3C4C1N4C23C | CC12OC3C4C1N4C32C | false | CC12CC3C4C1C4C32C | O1C2C3C1C1C2N31 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
62,988 | 2.31246 | 1.60813 | 1.28585 | 3.9561 | 68.77 | -0.2746 | 0.0182 | 0.2928 | 1,022.4621 | 0.122273 | -437.856496 | -437.848061 | -437.847116 | -437.889283 | 31.76 | CC1(O)C2OC2C1C#N | CC1(O)C(C#N)C2OC21 | false | CCC1C2CC2C1(C)C | C1CC2OC12 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
52,810 | 2.77704 | 1.08282 | 0.91469 | 0.0829 | 91.7 | -0.2373 | 0.0586 | 0.2959 | 1,399.8454 | 0.181105 | -349.908246 | -349.89858 | -349.897636 | -349.943612 | 35.846 | CC#CC1(C)CC2CC12 | CC#CC1(C)CC2CC21 | false | CCCC1(C)CC2CC21 | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
70,222 | 3.28659 | 1.36889 | 1.12207 | 3.5718 | 73.36 | -0.2489 | 0.0304 | 0.2792 | 1,097.8363 | 0.148306 | -439.08394 | -439.075985 | -439.07504 | -439.116357 | 31.394 | OC12CC1OC(=N)CC2 | N=C1CCC2(O)CC2O1 | false | CC1CCC2(C)CC2C1 | N=C1CCC2CC2O1 | 127.143 | 31.4005 | 0.27747 | 3 | 2 |
91,600 | 2.24549 | 2.04338 | 1.45891 | 2.6463 | 71 | -0.263 | 0.021 | 0.284 | 960.8419 | 0.150106 | -439.111954 | -439.104665 | -439.103721 | -439.14358 | 28.999 | CC1CC2OC1C(=N)O2 | CC1CC2OC(=N)C1O2 | false | CC1CC2CC(C)C1C2 | N=C1OC2CCC1O2 | 127.143 | 31.2537 | 0.74497 | 3 | 1 |
108,451 | 2.34325 | 1.66822 | 1.22649 | 4.2567 | 72.01 | -0.2513 | 0.0223 | 0.2736 | 1,058.0365 | 0.148638 | -439.088954 | -439.080704 | -439.07976 | -439.121873 | 31.28 | OCC12CCC1NC2=O | O=C1NC2CCC12CO | false | CCC12CCC1CC2C | O=C1NC2CCC12 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
38,470 | 3.62767 | 1.63963 | 1.51661 | 1.9532 | 75.07 | -0.2373 | 0.0635 | 0.3008 | 917.5077 | 0.149903 | -401.81456 | -401.808229 | -401.807285 | -401.844784 | 27.374 | C1C2C3C4CC3(CN12)O4 | C1C2C3C4CC3(CN12)O4 | true | C1C2CC34CC(C3)C4C12 | C1C2C3C4CC3(CN12)O4 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
112,887 | 2.57838 | 1.29439 | 1.06095 | 2.8098 | 74.65 | -0.2186 | -0.0328 | 0.1858 | 1,206.2808 | 0.171032 | -440.291215 | -440.28217 | -440.281226 | -440.325272 | 33.753 | CN1CC(CO)C(=O)C1 | CN1CC(=O)C(CO)C1 | false | CCC1CC(C)CC1C | O=C1CCNC1 | 129.159 | 33.0798 | -0.8906 | 3 | 1 |
107,185 | 2.67052 | 1.41157 | 1.13137 | 0.622 | 78.68 | -0.2374 | 0.0636 | 0.301 | 1,145.7037 | 0.170808 | -403.071376 | -403.062717 | -403.061772 | -403.104748 | 33.234 | CN1C2C3CC3(CO)C12 | CN1C2C3CC3(CO)C21 | false | CCC12CC1C1C(C)C12 | C1C2C1C1NC21 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
5,176 | 5.84303 | 1.57973 | 1.24353 | 0.8095 | 63.24 | -0.2113 | -0.0119 | 0.1994 | 894.0098 | 0.098712 | -394.851444 | -394.845 | -394.844055 | -394.882226 | 23.909 | O=CNC1=NC=CN1 | O=CNc1ncc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 111.104 | 28.2744 | -0.022 | 2 | 2 |
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