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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
73,371 | 2.37975 | 2.21173 | 1.57585 | 1.4392 | 80.73 | -0.2303 | 0.0888 | 0.3192 | 950.4845 | 0.185285 | -387.094237 | -387.087101 | -387.086157 | -387.125163 | 30.42 | CC12CCC3C(CC13)O2 | CC12CCC3C(CC31)O2 | false | CC12CCC3C(CC31)C2 | C1CC2C3CC2C1O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
76,132 | 2.27056 | 1.30614 | 1.1221 | 2.1278 | 73.65 | -0.2329 | -0.0279 | 0.205 | 1,199.5608 | 0.15529 | -460.170578 | -460.160532 | -460.159588 | -460.205199 | 37.063 | CC(=O)C1C(O)C1(C)O | CC(=O)C1C(O)C1(C)O | true | CC(C)C1C(C)C1(C)C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
85,040 | 2.24195 | 1.5268 | 1.02105 | 2.8109 | 82.81 | -0.2218 | -0.0156 | 0.2062 | 1,239.4616 | 0.193213 | -404.375111 | -404.365493 | -404.364549 | -404.40919 | 36.378 | CC1C(C)C(=O)CN1C | CC1C(=O)CN(C)C1C | false | CC1CC(C)C(C)C1C | O=C1CCNC1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
89,492 | 2.82051 | 1.5414 | 1.36137 | 2.6461 | 69.87 | -0.2402 | 0.0584 | 0.2986 | 1,008.5022 | 0.160246 | -460.161462 | -460.153533 | -460.152589 | -460.193435 | 31.913 | OC1CC2(O)COC1C2 | OC1CC2(O)COC1C2 | true | CC1CC2(C)CCC1C2 | C1CC2CC1CO2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
72,604 | 2.05293 | 1.88655 | 1.59436 | 1.5377 | 85.07 | -0.2248 | 0.0869 | 0.3117 | 1,032.2265 | 0.194173 | -367.169353 | -367.160759 | -367.159815 | -367.201718 | 34.588 | CC12CCC1(C)N1CC21 | CC12CCC1(C)N1CC12 | false | CC12CCC1(C)C1CC12 | C1CC2C1C1CN21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
4,054 | 5.67004 | 1.2517 | 1.0842 | 0.9572 | 69.11 | -0.2298 | -0.0379 | 0.1919 | 1,043.7428 | 0.118789 | -399.768262 | -399.760662 | -399.759718 | -399.800889 | 28.25 | ON=C1CC(O)C=C1 | ON=C1C=CC(O)C1 | false | CCC1CCC(C)C1 | N=C1C=CCC1 | 113.116 | 28.9853 | 0.1374 | 3 | 2 |
122,389 | 4.32032 | 0.70768 | 0.69572 | 1.9876 | 82.99 | -0.2313 | 0.0799 | 0.3113 | 1,709.9323 | 0.194014 | -404.290761 | -404.281291 | -404.280347 | -404.326246 | 34.905 | OCCCN1C2CCC12 | OCCCN1C2CCC21 | false | CCCCC1C2CCC12 | C1CC2NC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
57,932 | 3.42413 | 0.90056 | 0.78014 | 6.1277 | 71.02 | -0.2383 | -0.0086 | 0.2297 | 1,478.1206 | 0.147013 | -472.46324 | -472.453021 | -472.452077 | -472.499397 | 36.408 | CC(N)C(=O)NC(N)=O | CC(N)C(=O)NC(N)=O | true | CC(C)CC(C)C(C)C | 131.135 | 31.3755 | -1.4715 | 3 | 3 | |
128,903 | 6.93143 | 0.71349 | 0.68064 | 1.118 | 71.9 | -0.2693 | -0.0179 | 0.2515 | 1,545.691 | 0.114537 | -413.00373 | -412.995653 | -412.994709 | -413.038141 | 28.118 | N#CCCC1=CN=NN1 | N#CCCc1cnn[nH]1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 122.131 | 30.3167 | 0.26088 | 3 | 1 |
1,678 | 3.73261 | 2.12277 | 1.52532 | 3.4689 | 65.39 | -0.2314 | 0.0367 | 0.2681 | 865.2535 | 0.158517 | -327.013853 | -327.004948 | -327.004004 | -327.047524 | 30.639 | CCN(C)C(C)=O | CCN(C)C(C)=O | true | CCC(C)C(C)C | 101.149 | 28.985 | 0.4846 | 1 | 0 | |
59,238 | 2.46082 | 1.46077 | 1.07321 | 2.2613 | 74.29 | -0.2423 | 0.0481 | 0.2904 | 1,167.668 | 0.169951 | -440.229088 | -440.219796 | -440.218852 | -440.263044 | 35.094 | CC(O)C1C(O)C2CN12 | CC(O)C1C(O)C2CN21 | false | CC(C)C1C(C)C2CC21 | C1CN2CC12 | 129.159 | 31.9696 | -1.2055 | 3 | 2 |
58,002 | 3.97891 | 0.779 | 0.72105 | 5.8525 | 74 | -0.262 | -0.0345 | 0.2275 | 1,605.4385 | 0.155631 | -460.204485 | -460.194102 | -460.193158 | -460.241101 | 35.755 | CC(C)C(=O)COC=O | CC(C)C(=O)COC=O | true | CCCCC(C)C(C)C | 130.143 | 31.861 | 0.3845 | 3 | 0 | |
87,261 | 3.3406 | 0.74934 | 0.7305 | 3.349 | 84.71 | -0.2306 | -0.0165 | 0.214 | 1,663.1322 | 0.191087 | -404.332201 | -404.321628 | -404.320684 | -404.368686 | 37.722 | CN1CC1(C)CCC=O | CN1CC1(C)CCC=O | true | CCCCC1(C)CC1C | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
12,150 | 3.71784 | 1.45057 | 1.12643 | 2.061 | 71.92 | -0.2428 | -0.0235 | 0.2193 | 1,040.8755 | 0.127837 | -346.583868 | -346.57553 | -346.574585 | -346.616809 | 30.471 | CC1C(CC1=O)C#C | C#CC1CC(=O)C1C | false | CCC1CC(C)C1C | O=C1CCC1 | 108.14 | 31.111 | 0.8447 | 1 | 0 |
103,053 | 2.64676 | 1.54024 | 1.16849 | 1.0516 | 75.42 | -0.2284 | 0.0247 | 0.2531 | 1,078.7843 | 0.133345 | -421.724257 | -421.715569 | -421.714625 | -421.757498 | 32.372 | COC1(C#C)C2COC12 | C#CC1(OC)C2COC21 | false | CCC1(CC)C2CCC21 | C1OC2CC12 | 124.139 | 31.803 | 0.0334 | 2 | 0 |
55,318 | 1.97811 | 1.61578 | 1.15455 | 5.3889 | 72.59 | -0.2528 | -0.0285 | 0.2243 | 1,112.3969 | 0.135235 | -418.007692 | -417.998605 | -417.997661 | -418.042449 | 32.03 | CC(=O)C1CNC1C#N | CC(=O)C1CNC1C#N | true | CCC1CCC1C(C)C | C1CNC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
40,874 | 3.32929 | 1.51886 | 1.34545 | 0.1902 | 86.11 | -0.2189 | 0.0143 | 0.2332 | 1,044.1552 | 0.184701 | -349.909452 | -349.902178 | -349.901234 | -349.940891 | 30.596 | C1CC2(C1)C1CC2C=C1 | C1=CC2CC1C21CCC1 | false | C1CC2(C1)C1CCC2C1 | C1=CC2CC1C21CCC1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
92,730 | 2.34909 | 1.41411 | 1.10872 | 1.4959 | 78.16 | -0.2327 | -0.0199 | 0.2128 | 1,178.0483 | 0.158602 | -423.061809 | -423.05284 | -423.051896 | -423.095558 | 33.676 | CC1=CCC(O)C(=O)C1 | CC1=CCC(O)C(=O)C1 | true | CC1CCC(C)C(C)C1 | O=C1CC=CCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
26,893 | 3.17801 | 1.41864 | 0.98641 | 7.1939 | 73.41 | -0.2097 | -0.0307 | 0.179 | 1,119.0969 | 0.115465 | -450.19201 | -450.184065 | -450.183121 | -450.224261 | 30.459 | NC1=C(N)C=NC(=O)N1 | Nc1cnc(=O)[nH]c1N | false | CC1CCC(C)C(C)C1 | O=c1nccc[nH]1 | 126.119 | 33.6825 | -1.0657 | 4 | 3 |
112,294 | 2.8703 | 1.31407 | 1.00374 | 4.2256 | 72.28 | -0.2425 | 0.0072 | 0.2497 | 1,200.4642 | 0.148156 | -439.109114 | -439.100789 | -439.099845 | -439.14234 | 31.233 | CCC1NC(=O)C2OC12 | CCC1NC(=O)C2OC12 | true | CCC1CC(C)C2CC12 | O=C1NCC2OC12 | 127.143 | 30.8827 | -0.3378 | 2 | 1 |
60,199 | 3.28043 | 0.76766 | 0.67563 | 3.256 | 84.62 | -0.2474 | -0.0256 | 0.2218 | 1,719.2867 | 0.192075 | -404.340259 | -404.329914 | -404.32897 | -404.376483 | 37.414 | CC(C)CC1NC1C=O | CC(C)CC1NC1C=O | true | CCC1CC1CC(C)C | C1CN1 | 127.187 | 36.2307 | 0.5718 | 2 | 1 |
51,531 | 5.48079 | 0.7073 | 0.69585 | 1.5785 | 71.81 | -0.291 | -0.005 | 0.286 | 1,564.4049 | 0.1236 | -437.910047 | -437.901429 | -437.900485 | -437.944856 | 30.114 | O=COC1CC(C1)C#N | N#CC1CC(OC=O)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 125.127 | 29.274 | 0.46158 | 3 | 0 |
60,070 | 2.27518 | 1.12315 | 0.95947 | 1.7431 | 88.43 | -0.2431 | 0.043 | 0.286 | 1,387.0513 | 0.191905 | -367.159088 | -367.148815 | -367.147871 | -367.194158 | 38.788 | CC(C)CC1(CN1)C#C | C#CC1(CC(C)C)CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 123.199 | 39.0217 | 1.0077 | 1 | 1 |
18,397 | 2.99744 | 1.99527 | 1.35751 | 0.163 | 81.18 | -0.2559 | 0.086 | 0.3419 | 986.1662 | 0.204053 | -313.079656 | -313.072346 | -313.071402 | -313.110685 | 30.19 | C1C2CCCCCC12 | C1CCC2CC2CC1 | false | C1CCC2CC2CC1 | C1CCC2CC2CC1 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
66,993 | 2.54767 | 2.08644 | 1.41989 | 3.5917 | 71.98 | -0.2417 | 0.007 | 0.2488 | 930.9457 | 0.137838 | -418.002133 | -417.994929 | -417.993985 | -418.033445 | 28.749 | CC12C3C(CN13)NC2=O | CC12C(=O)NC3CN1C32 | false | CC1CC2CC3C2C13C | O=C1NC2CN3C1C23 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
52,726 | 4.62709 | 0.5809 | 0.53323 | 3.5604 | 88.05 | -0.2522 | 0.0219 | 0.2741 | 2,071.1778 | 0.167802 | -403.126722 | -403.115382 | -403.114437 | -403.167111 | 37.512 | CC#CC(C)COC=N | CC#CC(C)COC=N | true | CCCCC(C)CCC | 125.171 | 37.3497 | 1.26947 | 2 | 1 | |
79,950 | 2.64592 | 1.62804 | 1.31546 | 1.5472 | 81.96 | -0.2208 | 0.0042 | 0.2249 | 1,026.919 | 0.147167 | -364.750428 | -364.742286 | -364.741341 | -364.782675 | 32.064 | CC1C2C=CC(C#C)N12 | C#CC1C=CC2C(C)N12 | false | CCC1CCC2C(C)C12 | C1=CC2CN2C1 | 119.167 | 36.85 | 0.6307 | 1 | 0 |
25,691 | 6.41682 | 0.71697 | 0.64752 | 1.2474 | 86 | -0.1816 | 0.0256 | 0.2073 | 1,678.3499 | 0.123807 | -400.765196 | -400.75593 | -400.754986 | -400.80086 | 33.02 | CC#CC1=CNC(O)=C1 | CC#Cc1c[nH]c(O)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 121.139 | 35.0095 | 1.0917 | 1 | 2 |
61,914 | 3.46187 | 0.70944 | 0.61998 | 0.872 | 92.45 | -0.2554 | 0.0591 | 0.3145 | 1,839.923 | 0.203524 | -351.115932 | -351.105384 | -351.10444 | -351.152141 | 39.019 | CC(CCC#C)C1CC1 | C#CCCC(C)C1CC1 | false | CCCCC(C)C1CC1 | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
33,884 | 3.43509 | 1.53508 | 1.33239 | 3.5907 | 76.74 | -0.2423 | 0.0269 | 0.2692 | 974.3869 | 0.139275 | -380.816212 | -380.809565 | -380.808621 | -380.847136 | 27.334 | N#CC12CC1N1CC2C1 | N#CC12CC1N1CC2C1 | true | CCC12CC1C1CC2C1 | C1C2C3CN(C3)C12 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
64,031 | 2.36821 | 1.59 | 1.22688 | 2.0096 | 77.32 | -0.2544 | 0.016 | 0.2704 | 1,081.8103 | 0.145887 | -401.936045 | -401.927084 | -401.92614 | -401.970027 | 33.837 | CC1(C)OC=NC1C#C | C#CC1N=COC1(C)C | false | CCC1CCCC1(C)C | C1=NCCO1 | 123.155 | 36.277 | 0.8253 | 2 | 0 |
21,875 | 2.33275 | 1.3311 | 0.88728 | 1.6385 | 45.56 | -0.2975 | -0.0296 | 0.2679 | 1,151.5556 | 0.044471 | -466.765846 | -466.756313 | -466.755368 | -466.80586 | 26.631 | OC1=NC(=O)N=NO1 | O=c1nnoc(O)n1 | false | CC1CCCC(C)C1 | O=c1nconn1 | 115.048 | 20.0278 | -1.4696 | 6 | 1 |
75,291 | 2.70462 | 1.80234 | 1.23062 | 1.8091 | 76.91 | -0.2456 | 0.0124 | 0.258 | 1,027.3183 | 0.150038 | -401.988137 | -401.980679 | -401.979735 | -402.020159 | 28.791 | CC1=CCC2N=COC12 | CC1=CCC2N=COC12 | true | CC1CCC2CCCC12 | C1=CC2OC=NC2C1 | 123.155 | 35.527 | 1.1321 | 2 | 0 |
128,340 | 1.99067 | 1.69673 | 0.96052 | 1.1335 | 71.79 | -0.2028 | 0.0053 | 0.2081 | 1,200.5566 | 0.137883 | -451.320251 | -451.311327 | -451.310383 | -451.354133 | 32.029 | CNC1=NNN=C1CO | CNc1n[nH]nc1CO | false | CCC1CCCC1CC | c1cn[nH]n1 | 128.135 | 31.8522 | -0.6613 | 4 | 3 |
86,531 | 3.48709 | 0.96336 | 0.84374 | 0.8535 | 74.93 | -0.2231 | -0.0978 | 0.1253 | 1,385.782 | 0.145463 | -439.072349 | -439.063051 | -439.062106 | -439.107946 | 32.422 | CN1CC(C1)C(=O)C=O | CN1CC(C(=O)C=O)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 127.143 | 32.058 | -0.684 | 3 | 0 |
60,512 | 2.62526 | 1.23514 | 0.96606 | 2.8547 | 72.46 | -0.2473 | -0.0791 | 0.1682 | 1,215.6723 | 0.122459 | -437.827612 | -437.818677 | -437.817733 | -437.861888 | 32.412 | OC(C1CN1)C(=O)C#C | C#CC(=O)C(O)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 125.127 | 31.6375 | -1.4786 | 3 | 2 |
15,510 | 3.05456 | 1.94683 | 1.30051 | 3.9067 | 61.92 | -0.2484 | -0.0269 | 0.2215 | 907.7267 | 0.119944 | -399.856998 | -399.849588 | -399.848644 | -399.889402 | 26.342 | O=CC1CCNC1=O | O=CC1CCNC1=O | true | CCC1CCCC1C | O=C1CCCN1 | 113.116 | 27.1807 | -0.6786 | 2 | 1 |
12,417 | 2.87408 | 2.02933 | 1.48616 | 1.7644 | 70.56 | -0.2454 | 0.0774 | 0.3227 | 931.5497 | 0.178609 | -386.156972 | -386.149114 | -386.148169 | -386.188593 | 30.996 | CC1OCCCC1O | CC1OCCCC1O | true | CC1CCCCC1C | C1CCOCC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
105,022 | 1.98048 | 1.76667 | 1.08305 | 3.9669 | 68.07 | -0.2804 | 0.0083 | 0.2887 | 1,106.9902 | 0.135657 | -455.117202 | -455.108229 | -455.107285 | -455.151004 | 33.135 | OCC1(CN1)C(O)C#N | N#CC(O)C1(CO)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 128.131 | 29.4393 | -1.79482 | 4 | 3 |
132,538 | 3.16483 | 1.32868 | 0.94204 | 3.6048 | 76.79 | -0.212 | -0.0157 | 0.1963 | 1,186.5245 | 0.124887 | -442.105706 | -442.097536 | -442.096591 | -442.138563 | 30.873 | CC1=CN=C(F)C(N)=C1 | Cc1cnc(F)c(N)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 126.134 | 33.3444 | 1.11132 | 2 | 1 |
19,038 | 4.24033 | 2.19189 | 1.8817 | 3.9927 | 63.88 | -0.2345 | 0.0233 | 0.2578 | 730.2724 | 0.122245 | -362.671977 | -362.666324 | -362.66538 | -362.701507 | 23.354 | O=C1NC2CC3C2C13 | O=C1NC2CC3C1C23 | false | CC1CC2CC3C1C23 | O=C1NC2CC3C1C23 | 109.128 | 27.0177 | -0.2493 | 1 | 1 |
40,720 | 3.9923 | 1.11599 | 1.04568 | 1.5514 | 81.9 | -0.2396 | 0.0915 | 0.3311 | 1,236.2024 | 0.184763 | -387.056044 | -387.048439 | -387.047495 | -387.088399 | 30.71 | C1CC1C1CC2CC1O2 | C1CC1C1CC2CC1O2 | true | C1CC1C1CC2CC1C2 | C1CC1C1CC2CC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
46,069 | 2.88637 | 1.5104 | 1.26399 | 3.2445 | 60.52 | -0.2736 | 0.0025 | 0.2761 | 1,000.2441 | 0.112635 | -494.907172 | -494.899709 | -494.898765 | -494.939768 | 27.207 | O=C1COC(O1)C1CO1 | O=C1COC(C2CO2)O1 | false | CC1CCC(C2CC2)C1 | O=C1COC(C2CO2)O1 | 130.099 | 25.572 | -0.7153 | 4 | 0 |
81,878 | 3.17154 | 1.30164 | 1.01497 | 3.3357 | 67.99 | -0.252 | -0.0598 | 0.1923 | 1,141.4544 | 0.109382 | -457.740534 | -457.731983 | -457.731039 | -457.774213 | 30.14 | CC1C2OC2(C=O)C1=O | CC1C(=O)C2(C=O)OC12 | false | CCC12CC1C(C)C2C | O=C1CC2OC12 | 126.111 | 27.839 | -0.4583 | 3 | 0 |
14,859 | 2.81525 | 1.4858 | 1.07276 | 2.9231 | 75.65 | -0.243 | -0.0197 | 0.2233 | 1,149.917 | 0.176131 | -349.008642 | -348.99983 | -348.998885 | -349.042643 | 31.835 | CCC1CCC1C=O | CCC1CCC1C=O | true | CCC1CCC1CC | C1CCC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
57,671 | 2.17705 | 1.17177 | 0.92926 | 6.229 | 73.33 | -0.2822 | -0.0039 | 0.2782 | 1,307.856 | 0.144159 | -439.128635 | -439.11855 | -439.117606 | -439.163921 | 35.634 | CC(C)(CC#N)OC=O | CC(C)(CC#N)OC=O | true | CCCC(C)(C)CCC | 127.143 | 31.458 | 0.85168 | 3 | 0 | |
99,456 | 3.20659 | 0.71351 | 0.60921 | 3.8119 | 74.47 | -0.2837 | -0.082 | 0.2017 | 1,711.6975 | 0.098325 | -436.659514 | -436.649744 | -436.6488 | -436.696667 | 32.059 | OCC(C#N)C#CC=O | N#CC(C#CC=O)CO | false | CCCCC(CC)CC | 123.111 | 30.0288 | -0.67922 | 3 | 1 | |
97,357 | 2.88304 | 0.87795 | 0.69659 | 3.4577 | 77.62 | -0.2713 | -0.0257 | 0.2456 | 1,570.3725 | 0.108669 | -416.756744 | -416.746886 | -416.745941 | -416.792918 | 33.388 | CN=COC(C#C)C#N | C#CC(C#N)OC=NC | false | CCCCC(CC)CC | 122.127 | 33.735 | 0.18648 | 3 | 0 | |
25,390 | 2.95308 | 1.39383 | 0.9469 | 4.6684 | 77.49 | -0.2355 | -0.0946 | 0.1409 | 1,139.4733 | 0.102861 | -436.772972 | -436.765819 | -436.764875 | -436.804851 | 26.902 | O=CC1=CC=CC(=O)N1 | O=Cc1cccc(=O)[nH]1 | false | CCC1CCCC(C)C1 | O=c1cccc[nH]1 | 123.111 | 32.4502 | 0.1874 | 2 | 1 |
38,137 | 2.69221 | 1.87754 | 1.37965 | 1.3983 | 83.31 | -0.2257 | 0.0154 | 0.2411 | 992.4827 | 0.17495 | -365.989214 | -365.982167 | -365.981223 | -366.020453 | 29.329 | C1CC2C3NC3C=CC12 | C1=CC2NC2C2CCC12 | false | C1CC2CC2C2CCC12 | C1=CC2NC2C2CCC12 | 121.183 | 36.0657 | 0.9228 | 1 | 1 |
67,819 | 2.57446 | 2.24198 | 1.58503 | 1.5471 | 78.33 | -0.2319 | 0.0088 | 0.2407 | 904.6296 | 0.161698 | -385.873518 | -385.866824 | -385.86588 | -385.903978 | 28.825 | CC12C=CC3CC1OC23 | CC12C=CC3CC1OC32 | false | CC12CCC3CC1CC32 | C1=CC2C3CC1C2O3 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
63,352 | 2.71682 | 1.41994 | 1.17652 | 1.3762 | 77.44 | -0.2535 | -0.0196 | 0.2339 | 1,116.7583 | 0.159863 | -419.271695 | -419.263076 | -419.262131 | -419.304558 | 33.362 | CC1(C)CC(=O)NC=N1 | CC1(C)CC(=O)NC=N1 | true | CC1CCCC(C)(C)C1 | O=C1CCN=CN1 | 126.159 | 35.3307 | 0.3132 | 2 | 1 |
94,822 | 3.86984 | 1.1483 | 1.0061 | 0.9938 | 86.96 | -0.2212 | 0.0209 | 0.2421 | 1,266.7725 | 0.183088 | -387.088773 | -387.080372 | -387.079428 | -387.121482 | 33.535 | CC1COC2(CC2)C=C1 | CC1C=CC2(CC2)OC1 | false | CC1CCC2(CC1)CC2 | C1=CC2(CC2)OCC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
86,894 | 3.13588 | 0.99847 | 0.85609 | 2.4553 | 79.21 | -0.2471 | -0.0187 | 0.2283 | 1,386.3894 | 0.181822 | -424.250095 | -424.240545 | -424.239601 | -424.284999 | 35.326 | CC1CC(CC1O)C=O | CC1CC(C=O)CC1O | false | CCC1CC(C)C(C)C1 | C1CCCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
116,271 | 2.24124 | 1.45941 | 1.02973 | 1.3228 | 69.28 | -0.2571 | 0.0211 | 0.2782 | 1,163.2253 | 0.134861 | -458.912079 | -458.90311 | -458.902166 | -458.946812 | 32.146 | OCC1OCOC1C#C | C#CC1OCOC1CO | false | CCC1CCCC1CC | C1COCO1 | 128.127 | 30.5318 | -0.6466 | 3 | 1 |
21,748 | 3.95944 | 2.07503 | 1.3615 | 2.142 | 58.02 | -0.2446 | -0.0966 | 0.148 | 776.7583 | 0.049352 | -429.532719 | -429.526776 | -429.525832 | -429.563141 | 20.874 | O1C=NC2=C1ON=N2 | c1nc2nnoc2o1 | false | C1CC2CCCC2C1 | c1nc2nnoc2o1 | 111.06 | 21.865 | 0.2108 | 5 | 0 |
105,238 | 2.15949 | 1.40519 | 1.05566 | 2.0481 | 74.41 | -0.226 | 0.0659 | 0.2919 | 1,230.8955 | 0.178989 | -461.325252 | -461.31471 | -461.313766 | -461.360318 | 39.061 | COC1(CC1O)C(C)O | COC1(C(C)O)CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
107,730 | 3.80129 | 1.19397 | 1.10897 | 0.888 | 82.96 | -0.2332 | 0.092 | 0.3252 | 1,205.9472 | 0.181649 | -387.033893 | -387.025228 | -387.024284 | -387.066836 | 33.868 | COC12CC3(C)CC1C23 | COC12CC3(C)CC1C32 | false | CCC12CC3(C)CC1C32 | C1C2CC3C1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
79,344 | 3.14399 | 1.47412 | 1.38403 | 1.5991 | 84.67 | -0.2313 | 0.0893 | 0.3207 | 1,077.8249 | 0.196696 | -367.224777 | -367.216876 | -367.215932 | -367.256526 | 32.464 | CC1C2N3CC1CC23C | CC1C2CN3C1C3(C)C2 | false | CC1C2CC3C1C3(C)C2 | C1C2CC3C1N3C2 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
12,652 | 3.39266 | 1.99526 | 1.31083 | 5.1636 | 58.01 | -0.2541 | -0.0831 | 0.1711 | 886.3536 | 0.106906 | -419.729654 | -419.722291 | -419.721347 | -419.76168 | 26.188 | CC1COC(=O)C1=O | CC1COC(=O)C1=O | true | CC1CCC(C)C1C | O=C1CCOC1=O | 114.1 | 25.13 | -0.2516 | 3 | 0 |
69,582 | 3.66239 | 1.31649 | 1.18457 | 3.2853 | 78.22 | -0.2308 | -0.0019 | 0.2289 | 1,097.2095 | 0.147643 | -401.906621 | -401.898869 | -401.897925 | -401.93849 | 30.859 | CC12NC1C1(CO1)C=C2 | CC12C=CC3(CO3)C1N2 | false | CC12CCC3(CC3)C1C2 | C1=CC2(CO2)C2NC12 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
38,800 | 3.09075 | 2.14224 | 1.77295 | 1.387 | 77.32 | -0.2282 | 0.0819 | 0.3102 | 847.2205 | 0.163077 | -385.836598 | -385.830723 | -385.829779 | -385.866377 | 26.221 | C1C2OC3CC4C2C1C34 | C1C2OC3CC4C2C1C34 | true | C1C2CC3C2C2CC1C32 | C1C2OC3CC4C2C1C34 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
131,698 | 2.97529 | 1.39548 | 0.95552 | 3.6599 | 70.01 | -0.2656 | -0.0993 | 0.1663 | 1,139.4135 | 0.101647 | -466.151378 | -466.143616 | -466.142672 | -466.184201 | 28.276 | OCC1=NC(=N)NN=N1 | N=c1nc(CO)nn[nH]1 | false | CCC1CCCC(C)C1 | N=c1ncnn[nH]1 | 127.107 | 25.9552 | -1.82853 | 5 | 3 |
109,226 | 4.63409 | 0.91373 | 0.82164 | 2.3408 | 78.07 | -0.2324 | 0.03 | 0.2624 | 1,404.5597 | 0.15833 | -423.012255 | -423.003452 | -423.002508 | -423.046306 | 32.731 | OCC1=CCC2(CO2)C1 | OCC1=CCC2(CO2)C1 | true | CCC1CCC2(CC2)C1 | C1=CCC2(C1)CO2 | 126.155 | 33.0858 | 0.4679 | 2 | 1 |
43,345 | 3.17936 | 1.7764 | 1.28808 | 3.9666 | 66.84 | -0.2442 | -0.0648 | 0.1794 | 919.8849 | 0.103552 | -436.725836 | -436.719389 | -436.718445 | -436.756984 | 24.667 | O=C1C=CC2OC=NC12 | O=C1C=CC2OC=NC12 | true | CC1CCC2CCCC12 | O=C1C=CC2OC=NC12 | 123.111 | 31.3 | -0.079 | 3 | 0 |
64,928 | 4.1387 | 0.70572 | 0.661 | 1.9402 | 92.22 | -0.2272 | 0.038 | 0.2651 | 1,769.2966 | 0.170426 | -365.947948 | -365.938389 | -365.937445 | -365.983787 | 34.984 | CC1(CC1)C#CC1CN1 | CC1(C#CC2CN2)CC1 | false | CC1(CCC2CC2)CC1 | C(#CC1CN1)C1CC1 | 121.183 | 36.9077 | 0.7617 | 1 | 1 |
7,741 | 3.47907 | 1.84997 | 1.24591 | 5.5395 | 67.64 | -0.2185 | -0.0265 | 0.192 | 923.2813 | 0.120032 | -399.827422 | -399.82019 | -399.819246 | -399.858753 | 27.487 | NC1=CC(=O)COC1 | NC1=CC(=O)COC1 | true | CC1CCCC(C)C1 | O=C1C=CCOC1 | 113.116 | 28.0964 | -0.5717 | 3 | 1 |
121,176 | 2.24771 | 1.01738 | 0.76725 | 0.7162 | 92.12 | -0.2526 | 0.0495 | 0.3021 | 1,581.1619 | 0.204496 | -351.12085 | -351.110689 | -351.109744 | -351.156349 | 37.895 | CCCC1CCC1C#C | C#CC1CCC1CCC | false | CCCC1CCC1CC | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
49,203 | 3.24491 | 1.16011 | 0.88515 | 3.6786 | 91.83 | -0.2331 | -0.0692 | 0.1639 | 1,296.5397 | 0.16102 | -385.929219 | -385.921089 | -385.920144 | -385.962276 | 30.964 | O=CC1=CC=CCCC1 | O=CC1=CC=CCCC1 | true | CCC1CCCCCC1 | C1=CCCCC=C1 | 122.167 | 37.138 | 1.8518 | 1 | 0 |
120,486 | 3.43522 | 0.84407 | 0.75863 | 0.9086 | 90.25 | -0.2405 | 0.0808 | 0.3213 | 1,661.9594 | 0.227255 | -389.486727 | -389.47597 | -389.475026 | -389.522828 | 39.618 | CCOC1CC(C)C1C | CCOC1CC(C)C1C | true | CCCC1CC(C)C1C | C1CCC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
123,158 | 6.90583 | 0.46178 | 0.44893 | 0.8114 | 91.74 | -0.2472 | 0.0908 | 0.338 | 2,553.4674 | 0.227362 | -389.476846 | -389.465764 | -389.464819 | -389.514828 | 39.131 | CCCCOCC1CC1 | CCCCOCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
33,152 | 4.76676 | 0.78304 | 0.71481 | 3.7815 | 86.51 | -0.2102 | 0.0381 | 0.2483 | 1,670.0761 | 0.18318 | -383.323722 | -383.314051 | -383.313106 | -383.359294 | 34.651 | CCCN1C=NC(C)=C1 | CCCn1cnc(C)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 124.187 | 37.255 | 1.60152 | 2 | 0 |
16,202 | 3.37116 | 2.48116 | 1.60873 | 2.0177 | 59.32 | -0.2683 | -0.0289 | 0.2394 | 759.7147 | 0.09668 | -398.63778 | -398.631548 | -398.630604 | -398.668162 | 23.52 | O=C1OC=NC11CC1 | O=C1OC=NC12CC2 | false | CC1CCCC12CC2 | O=C1OC=NC12CC2 | 111.1 | 26.549 | 0.1041 | 3 | 0 |
90,818 | 3.29338 | 1.74881 | 1.53737 | 1.6203 | 79.81 | -0.2192 | 0.089 | 0.3081 | 947.5231 | 0.174045 | -365.956697 | -365.94986 | -365.948916 | -365.987712 | 28.669 | CC1CC2C3C4C3N2C14 | CC1CC2C3C4C1N2C34 | false | CC1CC2C3C1C1C2C31 | C1CC2C3C4C1N2C43 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
28,137 | 5.11718 | 1.29675 | 1.04228 | 1.4875 | 76.34 | -0.1801 | -0.0085 | 0.1716 | 1,086.8473 | 0.115092 | -416.843276 | -416.836273 | -416.835329 | -416.874413 | 27.687 | NC1=NC2=C(O1)C=CC2 | Nc1nc2c(o1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cc2ocnc2C1 | 122.127 | 33.6534 | 0.8261 | 3 | 1 |
114,906 | 2.94691 | 1.24406 | 1.1438 | 2.6884 | 77.3 | -0.2457 | 0.0709 | 0.3166 | 1,179.5389 | 0.18492 | -424.223512 | -424.215353 | -424.214409 | -424.25639 | 31.969 | OCC1OC2CCCC12 | OCC1OC2CCCC12 | true | CCC1CC2CCCC12 | C1CC2COC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
59,606 | 3.02024 | 1.10782 | 1.00297 | 4.7909 | 75.01 | -0.2594 | 0.0556 | 0.3149 | 1,282.6918 | 0.171679 | -440.349762 | -440.340633 | -440.339689 | -440.383963 | 33.819 | CC(C)C1CNC(=O)O1 | CC(C)C1CNC(=O)O1 | true | CC1CCC(C(C)C)C1 | O=C1NCCO1 | 129.159 | 33.1097 | 0.7508 | 2 | 1 |
55,802 | 3.99498 | 0.94493 | 0.87257 | 3.3599 | 79.96 | -0.2435 | 0.0348 | 0.2783 | 1,382.6789 | 0.171792 | -403.131639 | -403.122874 | -403.12193 | -403.167389 | 32.793 | NC(=O)CC1C2CC1C2 | NC(=O)CC1C2CC1C2 | true | CC(C)CC1C2CC1C2 | C1C2CC1C2 | 125.171 | 33.5154 | 0.5178 | 1 | 1 |
67,409 | 2.72642 | 1.53474 | 1.27851 | 3.8568 | 78.81 | -0.2389 | 0.0196 | 0.2586 | 1,033.7379 | 0.137362 | -380.829083 | -380.821401 | -380.820457 | -380.861141 | 29.648 | CC12C3NC1CC23C#N | CC12C3CC1(C#N)C2N3 | false | CCC12CC3CC1C32C | C1C2NC3C1C23 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
118,419 | 2.24414 | 1.13231 | 0.85326 | 6.3023 | 78.98 | -0.2409 | 0.0347 | 0.2756 | 1,440.5223 | 0.19449 | -441.529631 | -441.519482 | -441.518538 | -441.564955 | 37.266 | CCC(CC[NH3+])C([O-])=O | CCC(CC[NH3+])C(=O)[O-] | false | CCCC(CC)C(C)C | 131.175 | 31.1601 | -1.6055 | 2 | 1 | |
9,958 | 2.97475 | 1.49785 | 1.36349 | 2.2157 | 74.99 | -0.2207 | 0.0766 | 0.2973 | 1,055.2476 | 0.186533 | -366.233222 | -366.223319 | -366.222374 | -366.267537 | 35.935 | CC1N(C)C1(C)CO | CC1N(C)C1(C)CO | true | CCC1(C)C(C)C1C | C1CN1 | 115.176 | 32.7158 | 0.0713 | 2 | 1 |
23,869 | 2.94785 | 1.73659 | 1.38671 | 1.8383 | 52.2 | -0.2788 | 0.0373 | 0.3162 | 884.9126 | 0.089897 | -492.945028 | -492.936895 | -492.935951 | -492.977842 | 29.079 | CC(C#C)C(F)(F)F | C#CC(C)C(F)(F)F | false | CCC(C)C(C)(C)C | 122.089 | 24.052 | 1.818 | 0 | 0 | |
95,986 | 2.7772 | 1.23322 | 1.11126 | 2.9486 | 74.49 | -0.2452 | 0.0246 | 0.2698 | 1,187.8502 | 0.171406 | -440.330539 | -440.320969 | -440.320025 | -440.365577 | 34.633 | CC1OCCC1C(N)=O | CC1OCCC1C(N)=O | true | CC(C)C1CCCC1C | C1CCOC1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
116,794 | 2.46635 | 0.70561 | 0.59132 | 3.2719 | 87.75 | -0.2423 | 0.0264 | 0.2687 | 1,952.0865 | 0.167618 | -403.116302 | -403.105202 | -403.104258 | -403.155293 | 37.348 | CCN=COCC#CC | CC#CCOC=NCC | false | CCCCCCCCC | 125.171 | 38.435 | 1.0745 | 2 | 0 | |
12,079 | 3.54138 | 1.75387 | 1.54078 | 1.6455 | 70.91 | -0.2296 | 0.0782 | 0.3078 | 920.4676 | 0.164557 | -365.005163 | -364.997048 | -364.996104 | -365.037262 | 30.857 | COC1(C)CN2CC12 | COC1(C)CN2CC21 | false | CCC1(C)CC2CC21 | C1CN2CC12 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
88,765 | 3.49148 | 1.13582 | 1.11846 | 2.4047 | 78.22 | -0.225 | 0.0676 | 0.2926 | 1,195.1399 | 0.170557 | -403.059809 | -403.051496 | -403.050552 | -403.092967 | 32.082 | CN1CC1C1OC2CC12 | CN1CC1C1OC2CC21 | false | CC1CC1C1CC2CC21 | C1NC1C1OC2CC21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
11,429 | 4.03476 | 1.61917 | 1.28394 | 4.2172 | 57.9 | -0.2626 | 0.0546 | 0.3171 | 938.0259 | 0.119702 | -436.983306 | -436.975696 | -436.974752 | -437.015739 | 26.809 | COC1CNC(=O)O1 | COC1CNC(=O)O1 | true | CCC1CCC(C)C1 | O=C1NCCO1 | 117.104 | 25.2807 | -0.3013 | 3 | 1 |
25,358 | 6.93147 | 0.91335 | 0.80701 | 2.9465 | 75.95 | -0.2546 | -0.084 | 0.1706 | 1,294.6579 | 0.076669 | -435.489302 | -435.481797 | -435.480852 | -435.521659 | 26.949 | O=CC1=NC(=CO1)C#C | C#Cc1coc(C=O)n1 | false | CCC1CCC(CC)C1 | c1cocn1 | 121.095 | 29.8255 | 0.4684 | 3 | 0 |
35,190 | 3.63503 | 1.15713 | 1.06555 | 2.0966 | 79.53 | -0.2271 | 0.0292 | 0.2563 | 1,163.3876 | 0.135589 | -380.751583 | -380.743709 | -380.742765 | -380.784026 | 30.77 | C#CC1NC11CN2CC12 | C#CC1NC12CN1CC12 | false | CCC1CC12CC1CC12 | C1C2N1CC21CN1 | 120.155 | 33.8487 | -0.972 | 2 | 1 |
71,636 | 2.7519 | 1.62691 | 1.5452 | 2.0067 | 74.83 | -0.2411 | 0.0747 | 0.3158 | 967.0427 | 0.161443 | -422.981744 | -422.974523 | -422.973578 | -423.013005 | 29.529 | OC12CC3C1COCC23 | OC12CC3C1COCC32 | false | CC12CC3C1CCCC32 | C1OCC2C3CC2C13 | 126.155 | 30.8558 | 0.0136 | 2 | 1 |
3,080 | 6.31557 | 1.34826 | 1.27793 | 2.0862 | 61.2 | -0.2549 | 0.0864 | 0.3413 | 978.7322 | 0.147517 | -346.822341 | -346.814544 | -346.8136 | -346.855126 | 27.846 | OCCOC1CC1 | OCCOC1CC1 | true | CCCCC1CC1 | C1CC1 | 102.133 | 26.0598 | 0.1577 | 2 | 1 |
37,520 | 3.77526 | 1.95713 | 1.7412 | 1.2087 | 76.74 | -0.2094 | -0.0452 | 0.1641 | 817.4197 | 0.138229 | -384.57266 | -384.566989 | -384.566044 | -384.602219 | 25.23 | C1C=C2C3C4OC3C1C24 | C1=C2C3C(C1)C1OC3C21 | false | C1CC2C3C1C1CC3C12 | C1=C2C3C(C1)C1OC3C21 | 120.151 | 31.831 | 0.9597 | 1 | 0 |
34,249 | 4.18426 | 1.31374 | 1.18332 | 1.9256 | 82.83 | -0.2299 | 0.0251 | 0.255 | 1,076.7124 | 0.149209 | -364.754154 | -364.74681 | -364.745866 | -364.785648 | 29.783 | C#CC12CC3CCC1N23 | C#CC12CC3CCC1N32 | false | CCC12CC3CCC1C32 | C1CC2C3CC1N23 | 119.167 | 34.83 | 0.6087 | 1 | 0 |
58,903 | 2.83733 | 1.20734 | 1.19378 | 2.1787 | 80.82 | -0.229 | 0.071 | 0.3 | 1,202.2628 | 0.194984 | -404.33588 | -404.326814 | -404.325869 | -404.369525 | 35.233 | CC(O)C12CN1CCC2 | CC(O)C12CCCN1C2 | false | CC(C)C12CCCC1C2 | C1CC2CN2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
79,934 | 2.82189 | 1.64583 | 1.50388 | 1.3646 | 80.51 | -0.2291 | -0.0001 | 0.2289 | 979.3593 | 0.160709 | -385.837132 | -385.829603 | -385.828659 | -385.868899 | 29.925 | CC1C2C=C3COC3C12 | CC1C2C=C3COC3C12 | true | CC1C2CC3CCC3C12 | C1=C2COC2C2CC12 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
99,680 | 2.68906 | 1.1622 | 0.95521 | 2.4077 | 76.5 | -0.2487 | 0.0412 | 0.2898 | 1,283.7998 | 0.157587 | -422.964636 | -422.95506 | -422.954116 | -422.999714 | 34.55 | OCC(C#C)C1CCO1 | C#CC(CO)C1CCO1 | false | CCC(CC)C1CCC1 | C1COC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
2,816 | 4.28652 | 2.38236 | 1.67029 | 5.0272 | 48.83 | -0.3308 | -0.0454 | 0.2853 | 674.8434 | 0.054603 | -338.21721 | -338.211069 | -338.210125 | -338.247568 | 20.692 | N#CC1OC1C#N | N#CC1OC1C#N | true | CCC1CC1CC | C1CO1 | 94.073 | 19.887 | -0.19904 | 3 | 0 |
120,753 | 3.30717 | 0.80826 | 0.71859 | 1.2346 | 90.42 | -0.208 | 0.0895 | 0.2975 | 1,706.0494 | 0.216763 | -368.367531 | -368.357501 | -368.356557 | -368.403361 | 37.428 | CCCC1CN1C1CC1 | CCCC1CN1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1N1CC1 | 125.215 | 38.424 | 1.6331 | 1 | 0 |
21,627 | 5.17326 | 1.42809 | 1.15738 | 3.9879 | 56.07 | -0.2506 | -0.0008 | 0.2499 | 966.868 | 0.096501 | -431.921209 | -431.913883 | -431.912939 | -431.953074 | 26.472 | NC1=NC(CO)=NO1 | Nc1nc(CO)no1 | false | CCC1CCC(C)C1 | c1ncon1 | 115.092 | 24.6332 | -0.8559 | 5 | 2 |
23,141 | 2.11129 | 1.3428 | 0.95303 | 3.4955 | 76.58 | -0.2522 | -0.0128 | 0.2394 | 1,242.1509 | 0.135105 | -417.965548 | -417.956462 | -417.955517 | -418.000329 | 32.949 | ON=C(CC#N)C1CC1 | N#CCC(=NO)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 124.143 | 32.1755 | 1.14028 | 3 | 1 |
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