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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
91,556 | 2.87092 | 1.33233 | 1.08636 | 1.7986 | 79.25 | -0.23 | 0.0649 | 0.2949 | 1,180.4984 | 0.171154 | -403.082392 | -403.073834 | -403.07289 | -403.11602 | 32.944 | OC1CN2CC12C1CC1 | OC1CN2CC12C1CC1 | true | CC1CC2CC12C1CC1 | C1CC1C12CCN1C2 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
112,151 | 2.58882 | 1.51439 | 1.25778 | 5.0993 | 55.62 | -0.2864 | -0.0749 | 0.2114 | 995.5105 | 0.088698 | -530.893692 | -530.885955 | -530.885011 | -530.926754 | 27.49 | OCC1OC(=O)C(=O)O1 | O=C1OC(CO)OC1=O | false | CCC1CC(C)C(C)C1 | O=C1OCOC1=O | 132.071 | 23.0578 | -1.5952 | 5 | 1 |
63,609 | 3.19766 | 1.10397 | 0.97903 | 5.1809 | 76.36 | -0.2801 | -0.0623 | 0.2178 | 1,249.1893 | 0.133664 | -418.02143 | -418.011957 | -418.011013 | -418.055882 | 33.748 | CC1(C)CN1C(=O)C#N | CC1(C)CN1C(=O)C#N | true | CCC(C)C1CC1(C)C | C1CN1 | 124.143 | 31.405 | 0.13078 | 2 | 0 |
89,624 | 4.06713 | 1.12638 | 0.96448 | 2.5488 | 65.39 | -0.2567 | 0.002 | 0.2587 | 1,182.607 | 0.123489 | -475.015155 | -475.006737 | -475.005793 | -475.048354 | 31.678 | NC(=O)C12CC(O)C1O2 | NC(=O)C12CC(O)C1O2 | true | CC1CC2(C(C)C)CC12 | C1CC2OC12 | 129.115 | 27.4222 | -1.6261 | 3 | 2 |
115,846 | 2.76433 | 1.26252 | 1.13344 | 1.0496 | 77.09 | -0.2346 | 0.0753 | 0.3099 | 1,201.2296 | 0.182997 | -424.208459 | -424.199521 | -424.198577 | -424.242141 | 33.941 | CCC1COC2C(O)C12 | CCC1COC2C(O)C12 | true | CCC1CCC2C(C)C12 | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
7,801 | 3.1868 | 1.9557 | 1.28587 | 3.7071 | 61.52 | -0.2533 | 0.0085 | 0.2618 | 929.081 | 0.130666 | -420.912052 | -420.904566 | -420.903622 | -420.944036 | 27.464 | CC1COCC(=O)O1 | CC1COCC(=O)O1 | true | CC1CCCC(C)C1 | O=C1COCCO1 | 116.116 | 26.373 | -0.0517 | 3 | 0 |
59,140 | 3.03727 | 1.23945 | 1.13003 | 1.5057 | 85.34 | -0.2134 | 0.0649 | 0.2783 | 1,218.9451 | 0.193815 | -367.11532 | -367.106473 | -367.105529 | -367.148619 | 34.861 | CC(C)C1C2C3CC3N12 | CC(C)C1C2C3CC3N12 | true | CC(C)C1C2C3CC3C12 | C1C2C1N1CC21 | 123.199 | 36.148 | 1.0973 | 1 | 0 |
74,445 | 2.85251 | 1.54061 | 1.29691 | 2.3717 | 76.14 | -0.2345 | 0.0104 | 0.245 | 1,049.8691 | 0.159819 | -423.02737 | -423.019435 | -423.018491 | -423.05924 | 31.934 | CC1=CC2(O)COC1C2 | CC1=CC2(O)COC1C2 | true | CC1CC2(C)CCC1C2 | C1=CC2CC1CO2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
25,159 | 3.24739 | 1.23871 | 0.97029 | 3.502 | 68.83 | -0.2111 | 0.0094 | 0.2205 | 1,148.7748 | 0.101694 | -432.890739 | -432.882837 | -432.881893 | -432.924632 | 28.321 | N=C1OC=CN1CC#N | N#CCn1ccoc1=N | false | CCCC1CCCC1C | N=c1[nH]cco1 | 123.115 | 28.1657 | 0.08415 | 4 | 1 |
106,147 | 2.4051 | 1.50731 | 1.18591 | 1.9997 | 82.42 | -0.2199 | 0.0807 | 0.3006 | 1,167.6699 | 0.181662 | -387.034648 | -387.025802 | -387.024858 | -387.068153 | 33.859 | CCC12C3OC1CC23C | CCC12C3CC1(C)C2O3 | false | CCC12C3CC1C2(C)C3 | C1C2OC3C1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
61,535 | 3.53595 | 0.92332 | 0.86427 | 3.0015 | 72.62 | -0.2707 | 0.0017 | 0.2725 | 1,367.7984 | 0.146024 | -439.07367 | -439.064282 | -439.063338 | -439.108164 | 34.823 | OC(CC1(O)CC1)C#N | N#CC(O)CC1(O)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 127.143 | 30.4206 | -0.21412 | 3 | 2 |
36,664 | 2.15233 | 1.49414 | 1.03254 | 3.4213 | 74.87 | -0.2424 | 0.0089 | 0.2513 | 1,162.3565 | 0.121884 | -400.691165 | -400.682077 | -400.681133 | -400.72586 | 32.61 | C#CC1CC1OCC#N | C#CC1CC1OCC#N | true | CCCCC1CC1CC | C1CC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
111,668 | 2.49843 | 1.65517 | 1.26027 | 4.3914 | 70.89 | -0.2547 | -0.0192 | 0.2356 | 1,036.5361 | 0.149153 | -439.088492 | -439.080606 | -439.079662 | -439.121018 | 30.268 | OCC1C2CCC(=O)N12 | O=C1CCC2C(CO)N12 | false | CCC1C2CCC(C)C12 | O=C1CCC2CN12 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
48,284 | 3.15192 | 0.94758 | 0.80475 | 5.9121 | 74.79 | -0.2505 | -0.0353 | 0.2152 | 1,429.624 | 0.146188 | -439.106806 | -439.097514 | -439.09657 | -439.142328 | 32.517 | O=CN(CC1CC1)C=O | O=CN(C=O)CC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 127.143 | 31.558 | 0.0112 | 2 | 0 |
37,632 | 2.84673 | 2.20785 | 1.99877 | 1.0387 | 71.81 | -0.2354 | 0.0832 | 0.3186 | 804.0958 | 0.15261 | -401.917729 | -401.912036 | -401.911092 | -401.947397 | 25.062 | C1C2C3COC1C1C3N21 | C1OC2CC3C1C1C2N31 | false | C1CC2C3CC1C1C2C31 | C1OC2CC3C1C1C2N31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
9,966 | 2.38275 | 1.73041 | 1.54273 | 1.022 | 78.73 | -0.2331 | 0.0794 | 0.3125 | 1,036.8086 | 0.197597 | -350.19082 | -350.180765 | -350.179821 | -350.224801 | 36.751 | COC1(C)C(C)C1C | COC1(C)C(C)C1C | true | CCC1(C)C(C)C1C | C1CC1 | 114.188 | 33.742 | 1.6773 | 1 | 0 |
6,087 | 4.36088 | 0.87271 | 0.76693 | 2.5631 | 79.26 | -0.2414 | -0.0069 | 0.2346 | 1,551.9028 | 0.196729 | -350.242898 | -350.232322 | -350.231378 | -350.279945 | 36.926 | CC(C)CCC(C)=O | CC(=O)CCC(C)C | false | CC(C)CCC(C)C | 114.188 | 34.753 | 2.0116 | 1 | 0 | |
3,515 | 6.20181 | 1.82642 | 1.69553 | 1.0794 | 67.9 | -0.2224 | 0.0901 | 0.3125 | 807.0813 | 0.161259 | -289.794376 | -289.787572 | -289.786628 | -289.825266 | 25.893 | C1CN1C1CCC1 | C1CC(N2CC2)C1 | false | C1CC(C2CC2)C1 | C1CC(N2CC2)C1 | 97.161 | 29.212 | 0.8545 | 1 | 0 |
93,507 | 2.32106 | 1.52545 | 1.14028 | 5.1276 | 75.23 | -0.2484 | 0.0549 | 0.3034 | 1,151.4701 | 0.171982 | -440.34802 | -440.338968 | -440.338024 | -440.381764 | 33.872 | CC1CNC(=O)OC1C | CC1CNC(=O)OC1C | true | CC1CCC(C)C(C)C1 | O=C1NCCCO1 | 129.159 | 33.1097 | 0.7508 | 2 | 1 |
68,583 | 4.19531 | 0.98076 | 0.91939 | 4.3588 | 76.42 | -0.2711 | 0.0322 | 0.3033 | 1,279.6595 | 0.147663 | -401.919257 | -401.910944 | -401.91 | -401.952379 | 31.917 | OC12CC(CC#N)(C1)C2 | N#CCC12CC(O)(C1)C2 | false | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 123.155 | 31.4638 | 0.81508 | 2 | 1 |
48,313 | 2.17096 | 1.97356 | 1.18502 | 2.1844 | 70.88 | -0.2598 | -0.0639 | 0.1958 | 1,003.2187 | 0.112618 | -416.744054 | -416.736402 | -416.735458 | -416.776487 | 28.391 | O=CC1(C#N)C2CC1N2 | N#CC1(C=O)C2CC1N2 | false | CCC1(CC)C2CC1C2 | C1C2CC1N2 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
130,900 | 2.25156 | 1.62136 | 0.94259 | 5.6617 | 69.68 | -0.2679 | -0.0747 | 0.1932 | 1,114.3569 | 0.079394 | -431.708571 | -431.701267 | -431.700323 | -431.740915 | 25.872 | O=CC1=NNC=C1C#N | N#Cc1c[nH]nc1C=O | false | CCC1CCCC1CC | c1cn[nH]c1 | 121.099 | 28.6902 | 0.09388 | 3 | 1 |
35,406 | 3.03447 | 1.59342 | 1.32459 | 2.7673 | 74.98 | -0.237 | 0.0205 | 0.2576 | 980.9378 | 0.138107 | -380.80767 | -380.800662 | -380.799718 | -380.839097 | 27.908 | N#CC1CN2C3CC3C12 | N#CC1CN2C3CC3C12 | true | CCC1CC2C3CC3C12 | C1CN2C1C1CC12 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
109,769 | 2.36735 | 1.06489 | 0.86017 | 1.3615 | 89.55 | -0.244 | 0.0591 | 0.3032 | 1,514.7558 | 0.226699 | -389.484984 | -389.473748 | -389.472804 | -389.521411 | 41.431 | CCC1C(O)C1C(C)C | CCC1C(O)C1C(C)C | true | CCC1C(C)C1C(C)C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
4,253 | 3.96172 | 2.11789 | 1.3801 | 2.9145 | 56.37 | -0.2726 | -0.0571 | 0.2155 | 796.8281 | 0.073048 | -434.591172 | -434.585027 | -434.584083 | -434.621848 | 22.407 | N=C1OC(=O)OC=C1 | N=c1ccoc(=O)o1 | false | CC1CCCC(C)C1 | N=c1ccoc(=O)o1 | 113.072 | 23.0987 | -0.28773 | 4 | 1 |
50,663 | 2.18443 | 1.59214 | 1.04961 | 3.2848 | 76.02 | -0.2503 | -0.0238 | 0.2265 | 1,162.2432 | 0.158965 | -423.029597 | -423.021196 | -423.020252 | -423.06357 | 31.392 | O=CC1CCCC11CO1 | O=CC1CCCC12CO2 | false | CCC1CCCC12CC2 | C1CCC2(C1)CO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
40,906 | 3.35125 | 1.24109 | 1.21288 | 2.1141 | 81.43 | -0.2384 | 0.0687 | 0.3071 | 1,142.9449 | 0.185068 | -387.067756 | -387.060017 | -387.059072 | -387.100032 | 30.594 | C1OCC11C2CCCC12 | C1CC2C(C1)C21COC1 | false | C1CC2C(C1)C21CCC1 | C1CC2C(C1)C21COC1 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
54,662 | 3.33495 | 1.26983 | 0.98908 | 4.446 | 81.68 | -0.1961 | -0.0225 | 0.1736 | 1,196.0006 | 0.147877 | -401.967287 | -401.95888 | -401.957936 | -402.000416 | 31.823 | CC(=O)C1=CNC2CC12 | CC(=O)C1=CNC2CC12 | true | CC(C)C1CCC2CC21 | C1=CC2CC2N1 | 123.155 | 33.7947 | 0.451 | 2 | 1 |
51,557 | 2.90833 | 1.07968 | 0.90819 | 4.0071 | 77.25 | -0.2688 | 0.0024 | 0.2711 | 1,323.3032 | 0.158036 | -423.018358 | -423.009485 | -423.008541 | -423.05313 | 32.172 | O=COC1CC11CCC1 | O=COC1CC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CC2 | 126.155 | 31.838 | 1.102 | 2 | 0 |
132,722 | 6.10213 | 1.01756 | 0.87213 | 3.1747 | 72.92 | -0.2602 | -0.0603 | 0.1999 | 1,185.3633 | 0.077925 | -439.66042 | -439.653459 | -439.652515 | -439.692076 | 25.965 | FC1=NC=C(C=N1)C#C | C#Cc1cnc(F)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 122.102 | 29.925 | 0.597 | 2 | 0 |
10,472 | 3.02759 | 1.76076 | 1.26115 | 5.4492 | 60.5 | -0.2721 | -0.0424 | 0.2297 | 938.659 | 0.104618 | -419.689374 | -419.681608 | -419.680663 | -419.721819 | 27.41 | O=COC1(CC1)C=O | O=COC1(C=O)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 114.1 | 25.178 | -0.1091 | 3 | 0 |
72,865 | 3.1192 | 1.24743 | 1.05892 | 1.9869 | 74.48 | -0.2438 | 0.0325 | 0.2763 | 1,151.999 | 0.134299 | -421.751286 | -421.742955 | -421.742011 | -421.784379 | 32.013 | OC12COC1C(C2)C#C | C#CC1CC2(O)COC12 | false | CCC1CC2(C)CCC12 | C1CC2OCC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
122,502 | 3.5292 | 0.6857 | 0.60787 | 2.0699 | 79.07 | -0.2429 | -0.0327 | 0.2102 | 1,821.7867 | 0.168319 | -440.240471 | -440.230349 | -440.229405 | -440.277116 | 34.97 | COCCN1CC1C=O | COCCN1CC1C=O | true | CCCCC1CC1CC | C1CN1 | 129.159 | 33.301 | -0.4841 | 3 | 0 |
48,924 | 3.62727 | 1.64515 | 1.41835 | 2.8358 | 71.46 | -0.2367 | -0.0365 | 0.2002 | 916.1562 | 0.125022 | -400.660662 | -400.654043 | -400.653099 | -400.692043 | 26.182 | O=CC12CC3C4C(C14)N23 | O=CC12CC3C4C(C41)N32 | false | CCC12CC3C4C(C31)C42 | C1C2C3C4C1N2C34 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
120,865 | 3.35816 | 0.61912 | 0.56496 | 1.344 | 76.33 | -0.2626 | 0.0775 | 0.3401 | 1,977.4612 | 0.180199 | -461.328216 | -461.317492 | -461.316547 | -461.365407 | 37.279 | OCCC1OC1CCO | OCCC1OC1CCO | true | CCCC1CC1CCC | C1CO1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
101,502 | 3.08209 | 0.76635 | 0.65098 | 4.27 | 80.06 | -0.2609 | -0.0252 | 0.2358 | 1,734.108 | 0.167751 | -440.312243 | -440.301657 | -440.300713 | -440.348912 | 36.586 | CCC(C)N=COC=O | CCC(C)N=COC=O | true | CCCCCC(C)CC | 129.159 | 35.394 | 0.9862 | 3 | 0 | |
99,026 | 3.21509 | 0.911 | 0.85298 | 1.7421 | 82.97 | -0.2585 | 0.0215 | 0.28 | 1,534.7084 | 0.201518 | -425.486941 | -425.47562 | -425.474676 | -425.523652 | 40.952 | CCC(=O)OC(C)(C)C | CCC(=O)OC(C)(C)C | true | CCC(C)CC(C)(C)C | 130.187 | 36.136 | 1.7381 | 2 | 0 | |
127,535 | 3.40839 | 1.52555 | 1.07547 | 3.5524 | 72.91 | -0.2107 | 0.0203 | 0.2311 | 1,083.9344 | 0.125896 | -434.073099 | -434.065002 | -434.064058 | -434.107784 | 28.468 | CN1N=C2CCN2C1=O | Cn1nc2n(c1=O)CC2 | false | CC1CC2CCC2C1C | O=c1[nH]nc2n1CC2 | 125.131 | 31.172 | -0.8621 | 4 | 0 |
18,385 | 2.80679 | 2.47035 | 1.57226 | 1.6449 | 72.52 | -0.2386 | 0.0281 | 0.2667 | 855.7426 | 0.15604 | -347.79597 | -347.789027 | -347.788083 | -347.827135 | 27.126 | C1CC2OC2CC=C1 | C1=CCC2OC2CC1 | false | C1CCC2CC2CC1 | C1=CCC2OC2CC1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
25,383 | 3.01218 | 1.42245 | 0.96618 | 2.5864 | 76.83 | -0.2298 | -0.0982 | 0.1316 | 1,125.92 | 0.103497 | -432.922546 | -432.915359 | -432.914415 | -432.95448 | 26.878 | N=C1NC(C=O)=NC=C1 | N=c1ccnc(C=O)[nH]1 | false | CCC1CCCC(C)C1 | N=c1ccnc[nH]1 | 123.115 | 29.8299 | -0.29833 | 3 | 2 |
23,608 | 3.21332 | 1.11491 | 0.95039 | 2.5495 | 72.69 | -0.2364 | 0.0004 | 0.2368 | 1,246.7652 | 0.135083 | -455.040844 | -455.032246 | -455.031302 | -455.074858 | 31.287 | ON=C1CNC1C1CO1 | ON=C1CNC1C1CO1 | true | CCC1CCC1C1CC1 | N=C1CNC1C1CO1 | 128.131 | 30.7522 | -0.8128 | 4 | 2 |
63,659 | 3.94544 | 0.76334 | 0.72649 | 2.8955 | 80.1 | -0.2491 | 0.074 | 0.3231 | 1,628.1457 | 0.18016 | -424.187723 | -424.177959 | -424.177015 | -424.222828 | 36.387 | CC1(O)CC1CC1CO1 | CC1(O)CC1CC1CO1 | true | CC1(C)CC1CC1CC1 | C1CC1CC1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
101,860 | 5.48185 | 0.53681 | 0.50832 | 5.2864 | 80.92 | -0.2471 | 0.0224 | 0.2695 | 2,103.3294 | 0.181042 | -420.401832 | -420.390883 | -420.389939 | -420.439007 | 37.94 | CC(CO)CNCC#N | CC(CO)CNCC#N | true | CCCCCC(C)CC | 128.175 | 34.7325 | -0.27202 | 3 | 2 | |
62,304 | 3.52359 | 1.49269 | 1.20558 | 4.3863 | 73.78 | -0.2505 | 0.0219 | 0.2724 | 1,013.33 | 0.125503 | -396.827767 | -396.82042 | -396.819476 | -396.859362 | 28.721 | NC1(C#N)C2C3CN2C13 | N#CC1(N)C2C3CN2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3CN2C13 | 121.143 | 30.3034 | -1.09632 | 3 | 1 |
115,457 | 4.73799 | 0.8467 | 0.79231 | 1.2733 | 72.12 | -0.2525 | -0.028 | 0.2246 | 1,434.1702 | 0.158879 | -460.170568 | -460.161484 | -460.16054 | -460.205858 | 32.508 | OCC1CC(CO1)C=O | O=CC1COC(CO)C1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
62,441 | 4.11214 | 1.28189 | 1.25466 | 2.4598 | 68.61 | -0.2355 | 0.0042 | 0.2397 | 1,002.4973 | 0.099831 | -436.628519 | -436.620865 | -436.61992 | -436.660451 | 29.167 | OC1(C#C)C2OC=NC12 | C#CC1(O)C2N=COC21 | false | CCC1(C)C2CCCC21 | C1=NC2CC2O1 | 123.111 | 30.9358 | -0.84 | 3 | 1 |
30,887 | 3.12653 | 1.23297 | 0.9145 | 2.1832 | 73.58 | -0.1765 | 0.0394 | 0.216 | 1,267.4361 | 0.135186 | -455.175138 | -455.165625 | -455.164681 | -455.210003 | 33.57 | COC1=C(O)N=C(C)N1 | COc1[nH]c(C)nc1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 128.131 | 31.5415 | 0.43232 | 3 | 2 |
71,079 | 2.59807 | 1.59771 | 1.33975 | 4.7002 | 76.67 | -0.238 | 0.0048 | 0.2428 | 1,038.9455 | 0.146723 | -401.91541 | -401.90711 | -401.906166 | -401.947984 | 31.634 | CC12CN3C(=O)C1C23C | CC12CN3C(=O)C1C32C | false | CC1C2CC3(C)C1C23C | O=C1C2C3CN1C32 | 123.155 | 31.715 | 0.237 | 1 | 0 |
59,804 | 3.02832 | 1.01597 | 0.93641 | 2.0705 | 85.49 | -0.2414 | 0.0286 | 0.2699 | 1,417.6164 | 0.192808 | -404.355907 | -404.345743 | -404.344799 | -404.391316 | 36.98 | CC(C)N=C1OCC1C | CC(C)N=C1OCC1C | true | CC(C)CC1CCC1C | N=C1CCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
19,149 | 3.53982 | 1.49317 | 1.21953 | 1.6268 | 74.54 | -0.2589 | 0.0864 | 0.3453 | 1,065.2534 | 0.176234 | -348.968779 | -348.960211 | -348.959267 | -349.002346 | 31.949 | CCC1(CC1)C1OC1 | CCC1(C2CO2)CC1 | false | CCC1(C2CC2)CC1 | C1CC1C1CO1 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
43,437 | 3.19162 | 1.2655 | 0.9113 | 2.0072 | 78.96 | -0.2546 | -0.1061 | 0.1485 | 1,171.4034 | 0.087676 | -419.448366 | -419.440541 | -419.439597 | -419.481139 | 28.713 | O=C1CC(=O)C(=C1)C#C | C#CC1=CC(=O)CC1=O | false | CCC1CC(C)CC1C | O=C1C=CC(=O)C1 | 120.107 | 31.547 | 0.0879 | 2 | 0 |
132,105 | 3.11553 | 1.43708 | 0.98949 | 5.1567 | 65.18 | -0.2567 | -0.0776 | 0.179 | 1,089.9751 | 0.087394 | -497.909473 | -497.90148 | -497.900536 | -497.943817 | 27.867 | CC1=C(F)OC(=O)N=C1 | Cc1cnc(=O)oc1F | false | CC1CCC(C)C(C)C1 | O=c1nccco1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
94,129 | 1.93766 | 1.71789 | 1.19215 | 4.6317 | 73.74 | -0.2774 | -0.0276 | 0.2498 | 1,085.5091 | 0.124292 | -396.924626 | -396.915852 | -396.914907 | -396.958142 | 31.706 | CC1CNC1(C#N)C#N | CC1CNC1(C#N)C#N | true | CCC1(CC)CCC1C | C1CNC1 | 121.143 | 31.1237 | 0.01166 | 3 | 1 |
66,994 | 2.55233 | 2.12987 | 1.42908 | 2.7087 | 73.17 | -0.2456 | 0.0099 | 0.2555 | 927.7776 | 0.137537 | -417.979604 | -417.972468 | -417.971523 | -418.010871 | 28.519 | CC12C3C(CN13)OC2=N | CC12C(=N)OC3CN1C32 | false | CC1CC2CC3C2C13C | N=C1OC2CN3C1C23 | 124.143 | 31.4987 | -0.18103 | 3 | 1 |
48,248 | 2.51365 | 1.0637 | 0.80837 | 2.7752 | 82.21 | -0.245 | -0.0219 | 0.223 | 1,427.6278 | 0.156073 | -385.849995 | -385.840114 | -385.83917 | -385.885958 | 35.285 | O=CC(CC#C)C1CC1 | C#CCC(C=O)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
12,880 | 2.58764 | 2.37176 | 1.79702 | 1.8781 | 66.9 | -0.2334 | 0.0774 | 0.3108 | 838.0361 | 0.154254 | -384.92912 | -384.921582 | -384.920638 | -384.960478 | 29.321 | CC12OCCC1C2O | CC12OCCC1C2O | true | CC1C2CCCC12C | C1CC2CC2O1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
88,490 | 2.52823 | 1.29695 | 1.13647 | 2.5045 | 78.61 | -0.2493 | 0.0242 | 0.2736 | 1,171.8426 | 0.145459 | -401.861507 | -401.852432 | -401.851488 | -401.895415 | 34.032 | CC1NC1C1(CO1)C#C | C#CC1(C2NC2C)CO1 | false | CCC1(C2CC2C)CC1 | C1NC1C1CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
59,646 | 3.50865 | 0.95846 | 0.91334 | 1.9409 | 81.81 | -0.2484 | 0.08 | 0.3284 | 1,432.9313 | 0.205534 | -425.444954 | -425.435096 | -425.434152 | -425.479799 | 37.071 | CC(O)C1CC(C)CO1 | CC1COC(C(C)O)C1 | false | CC1CCC(C(C)C)C1 | C1CCOC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
85,841 | 2.88612 | 1.28175 | 1.15257 | 3.9509 | 69 | -0.2662 | 0.0205 | 0.2867 | 1,101.8171 | 0.136352 | -455.136653 | -455.128046 | -455.127102 | -455.169539 | 33.137 | NC1C(O)CC1(O)C#N | N#CC1(O)CC(O)C1N | false | CCC1(C)CC(C)C1C | C1CCC1 | 128.131 | 29.162 | -1.66702 | 4 | 3 |
95,737 | 2.95891 | 1.23973 | 0.91517 | 1.9797 | 83.05 | -0.2472 | -0.021 | 0.2262 | 1,276.24 | 0.147335 | -401.934364 | -401.925734 | -401.924789 | -401.967616 | 32.628 | CC1CCOC(=N1)C#C | C#CC1=NC(C)CCO1 | false | CCC1CCCC(C)C1 | C1=NCCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
59,929 | 2.18025 | 1.07947 | 0.8664 | 1.2342 | 84.32 | -0.2626 | 0.0103 | 0.273 | 1,436.1635 | 0.153863 | -385.807257 | -385.796562 | -385.795617 | -385.843506 | 38.666 | CC(C)OC(C#C)C#C | C#CC(C#C)OC(C)C | false | CCC(CC)CC(C)C | 122.167 | 37.675 | 1.0464 | 1 | 0 | |
91,716 | 2.59653 | 1.53244 | 1.44047 | 2.7924 | 73.45 | -0.2321 | -0.0171 | 0.2149 | 1,021.3038 | 0.160901 | -423.061029 | -423.053445 | -423.052501 | -423.093092 | 30.203 | CC1CC2OC1CC2=O | CC1CC2OC1CC2=O | true | CC1CC2CC1CC2C | O=C1CC2CCC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
66,818 | 2.73436 | 2.18059 | 1.81385 | 0.9518 | 80.96 | -0.209 | -0.0322 | 0.1768 | 854.5443 | 0.148506 | -364.698999 | -364.692303 | -364.691359 | -364.729427 | 28.451 | CC12C3C4C=C1CC2N34 | CC12C3=CC4C1N4C2C3 | false | CC12C3CC4C(C1C3)C42 | C1=C2CC3C2C2C1N32 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
18,905 | 3.38287 | 2.73904 | 2.22685 | 1.7552 | 69.99 | -0.225 | 0.0865 | 0.3116 | 712.2435 | 0.143866 | -326.650233 | -326.64418 | -326.643235 | -326.679917 | 25.089 | CC12C3CC1C1C3N21 | CC12C3CC1C1C3N12 | false | CC12C3CC1C1C3C12 | C1C2C3C1C1C2N31 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
77,885 | 2.16387 | 1.67023 | 1.31966 | 4.627 | 73.66 | -0.2265 | 0.0181 | 0.2445 | 1,068.3425 | 0.145819 | -439.074722 | -439.065404 | -439.06446 | -439.108521 | 33.807 | CN1C2C(O)C2(C)C1=O | CN1C(=O)C2(C)C(O)C12 | false | CC1C(C)C2(C)C(C)C12 | O=C1NC2CC12 | 127.143 | 30.6718 | -0.7922 | 2 | 1 |
5,948 | 4.04319 | 1.08637 | 1.07103 | 3.2509 | 71.61 | -0.247 | -0.0214 | 0.2256 | 1,185.1394 | 0.173276 | -386.149663 | -386.139542 | -386.138597 | -386.184961 | 35.834 | CC(C)(CO)CC=O | CC(C)(CO)CC=O | true | CCCC(C)(C)CC | 116.16 | 31.5478 | 0.5939 | 2 | 1 | |
14,850 | 2.4889 | 2.18315 | 1.31522 | 4.4391 | 61.69 | -0.2781 | -0.0041 | 0.274 | 922.0849 | 0.117949 | -399.770186 | -399.762161 | -399.761217 | -399.803259 | 27.588 | COC1COC1C#N | COC1COC1C#N | true | CCC1CCC1CC | C1COC1 | 113.116 | 26.15 | -0.07622 | 3 | 0 |
106,647 | 2.70697 | 1.30268 | 1.04982 | 1.8704 | 78.4 | -0.2372 | 0.0229 | 0.2601 | 1,217.5694 | 0.158872 | -419.184232 | -419.175106 | -419.174162 | -419.218074 | 34.388 | CCC12CC1(N)C(=N)O2 | CCC12CC1(N)C(=N)O2 | true | CCC12CC(C)C1(C)C2 | N=C1OC2CC12 | 126.159 | 33.3691 | 0.24387 | 3 | 2 |
3,862 | 7.70912 | 2.05439 | 1.62682 | 3.0198 | 52.29 | -0.2013 | 0.0428 | 0.2441 | 702.2303 | 0.092232 | -356.711832 | -356.70537 | -356.704426 | -356.741748 | 24.035 | NC1=CC(O)=NN1 | Nc1cc(O)n[nH]1 | false | CC1CCC(C)C1 | c1cn[nH]c1 | 99.093 | 24.6649 | -0.3025 | 3 | 3 |
87,322 | 1.86929 | 1.65556 | 1.04819 | 3.0728 | 78.6 | -0.2416 | -0.0259 | 0.2157 | 1,184.5416 | 0.143922 | -401.89001 | -401.880315 | -401.879371 | -401.924627 | 35.179 | CN1CC1(CC#C)C=O | C#CCC1(C=O)CN1C | false | CCCC1(CC)CC1C | C1CN1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
58,886 | 3.24829 | 1.31143 | 1.09019 | 2.3848 | 79.99 | -0.2233 | 0.0183 | 0.2416 | 1,170.4212 | 0.171251 | -403.131569 | -403.12293 | -403.121985 | -403.164533 | 33.765 | CC(O)C12NC1CC=C2 | CC(O)C12C=CCC1N2 | false | CC(C)C12CCCC1C2 | C1=CC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
18,838 | 3.92792 | 2.18672 | 1.81302 | 1.9689 | 65.84 | -0.2317 | 0.0648 | 0.2964 | 768.2656 | 0.144844 | -363.825201 | -363.818811 | -363.817867 | -363.855463 | 25.799 | OC1CC2C3CC1N23 | OC1CC2C3CC1N23 | true | CC1CC2C3CC1C23 | C1CC2C3CC1N23 | 111.144 | 28.4438 | -0.4239 | 2 | 1 |
107,759 | 3.4495 | 1.3486 | 1.30224 | 1.7954 | 83.4 | -0.2309 | 0.077 | 0.3079 | 1,103.55 | 0.197406 | -367.218741 | -367.21108 | -367.210136 | -367.250659 | 31.578 | CCC12CC3C(C1)N3C2 | CCC12CC3C(C1)N3C2 | true | CCC12CC3C(C1)C3C2 | C1C2CC3C1N3C2 | 123.199 | 36.24 | 1.243 | 1 | 0 |
18,452 | 2.86938 | 2.44212 | 1.73017 | 2.2131 | 61.85 | -0.2553 | -0.0619 | 0.1934 | 776.9755 | 0.119255 | -399.75072 | -399.74389 | -399.742946 | -399.78158 | 26.052 | OC1CN2C(C=O)C12 | O=CC1C2C(O)CN12 | false | CCC1C2CC(C)C12 | C1CN2CC12 | 113.116 | 26.3528 | -1.3874 | 3 | 1 |
113,194 | 2.95028 | 0.86991 | 0.84666 | 1.4114 | 89.51 | -0.2545 | 0.0715 | 0.326 | 1,585.4761 | 0.226364 | -389.488719 | -389.477428 | -389.476483 | -389.524872 | 42.01 | CCC1CC1(C)C(C)O | CCC1CC1(C)C(C)O | true | CCC1CC1(C)C(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
25,889 | 4.38885 | 1.01503 | 0.82902 | 4.0643 | 70.08 | -0.1984 | 0.0002 | 0.1986 | 1,291.6057 | 0.113799 | -454.013864 | -454.005481 | -454.004537 | -454.046944 | 31.578 | NC(=O)C1=CNC(O)=C1 | NC(=O)c1c[nH]c(O)c1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 126.115 | 30.9754 | -0.1808 | 2 | 3 |
67,698 | 2.24688 | 1.9667 | 1.69521 | 0.3271 | 85.56 | -0.2181 | 0.0205 | 0.2387 | 971.0094 | 0.185522 | -349.969389 | -349.962058 | -349.961113 | -350.000518 | 30.863 | CC12C3CCC1C=CC23 | CC12C3C=CC1C2CC3 | false | CC12C3CCC1C2CC3 | C1=CC2C3CCC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
107,544 | 1.97229 | 1.79951 | 1.1738 | 1.7016 | 76 | -0.243 | -0.0257 | 0.2173 | 1,112.9044 | 0.157146 | -422.991323 | -422.982249 | -422.981305 | -423.025581 | 32.946 | COC12CC1CC2C=O | COC12CC1CC2C=O | true | CCC1CC2CC12CC | C1CC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
32,110 | 3.61379 | 1.10124 | 0.85044 | 0.9347 | 85.39 | -0.1893 | 0.0157 | 0.205 | 1,335.4778 | 0.149181 | -402.013899 | -402.005449 | -402.004504 | -402.046685 | 32.714 | CNC1=CC=CC(O)=C1 | CNc1cccc(O)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 123.155 | 37.6535 | 1.4339 | 2 | 2 |
120,543 | 4.04996 | 0.78634 | 0.74179 | 2.1967 | 77.43 | -0.2251 | -0.0276 | 0.1975 | 1,560.4322 | 0.169615 | -440.256029 | -440.246357 | -440.245413 | -440.292076 | 34.131 | OCCN1CC(C1)C=O | O=CC1CN(CCO)C1 | false | CCCC1CC(CC)C1 | C1CNC1 | 129.159 | 33.0798 | -0.8906 | 3 | 1 |
105,300 | 2.55042 | 1.23043 | 0.9857 | 1.9151 | 71.85 | -0.2685 | -0.0704 | 0.198 | 1,222.571 | 0.131847 | -458.959041 | -458.949515 | -458.948571 | -458.993925 | 33.18 | CCC1(OC1C=O)C=O | CCC1(C=O)OC1C=O | false | CCC1CC1(CC)CC | C1CO1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
104,491 | 2.02832 | 1.71169 | 1.1183 | 2.1476 | 76.47 | -0.2422 | -0.0268 | 0.2154 | 1,139.2337 | 0.157446 | -422.992063 | -422.983158 | -422.982213 | -423.026035 | 32.766 | CCC1(C=O)C2COC12 | CCC1(C=O)C2COC21 | false | CCC1(CC)C2CCC21 | C1OC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
76,668 | 2.7991 | 1.1212 | 1.00946 | 2.2075 | 68.27 | -0.246 | 0.0459 | 0.292 | 1,245.7178 | 0.145587 | -476.24257 | -476.232548 | -476.231604 | -476.278537 | 35.599 | CC1C(O)C1OC(N)=O | CC1C(O)C1OC(N)=O | true | CC(C)CC1C(C)C1C | C1CC1 | 131.131 | 29.6272 | -0.5391 | 3 | 2 |
105,905 | 2.24306 | 1.76177 | 1.21781 | 1.5233 | 78.52 | -0.2205 | 0.0663 | 0.2867 | 1,101.9685 | 0.169045 | -403.032817 | -403.024227 | -403.023283 | -403.065937 | 32.958 | CCC12N(C)C3C1OC23 | CCC12C3OC1C3N2C | false | CCC12C(C)C3C1CC32 | N1C2C3OC2C13 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
59,632 | 3.36659 | 1.05365 | 0.84621 | 1.4718 | 80.62 | -0.2195 | 0.0589 | 0.2784 | 1,404.7335 | 0.183191 | -420.443649 | -420.434085 | -420.433141 | -420.478175 | 35.831 | CC(C)C1COC(N)=N1 | CC(C)C1COC(N)=N1 | true | CC1CCC(C(C)C)C1 | C1=NCCO1 | 128.175 | 36.2004 | 0.3559 | 3 | 1 |
121,400 | 4.01944 | 0.87687 | 0.76094 | 1.3853 | 83.57 | -0.246 | 0.0913 | 0.3373 | 1,587.0224 | 0.206536 | -425.444556 | -425.43519 | -425.434245 | -425.479177 | 35.211 | CCOC1CCCCO1 | CCOC1CCCCO1 | true | CCCC1CCCCC1 | C1CCOCC1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
87,069 | 2.56922 | 1.3269 | 1.08149 | 3.0418 | 73.41 | -0.251 | 0.0202 | 0.2712 | 1,154.0883 | 0.135678 | -417.969636 | -417.960868 | -417.959923 | -418.003319 | 32.322 | OC1CC1(C#N)C1CN1 | N#CC1(C2CN2)CC1O | false | CCC1(C2CC2)CC1C | C1CC1C1CN1 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
42,421 | 2.95798 | 1.01657 | 0.88459 | 3.0106 | 79.64 | -0.225 | -0.0573 | 0.1677 | 1,359.5609 | 0.145707 | -401.892874 | -401.883667 | -401.882723 | -401.928282 | 32.819 | O=C(CN1CCC1)C#C | C#CC(=O)CN1CCC1 | false | CCC(C)CC1CCC1 | C1CNC1 | 123.155 | 34.897 | -0.1056 | 2 | 0 |
27,796 | 1.94344 | 1.78351 | 0.93544 | 3.5223 | 76.73 | -0.2092 | -0.022 | 0.1872 | 1,192.8577 | 0.125505 | -437.974366 | -437.96635 | -437.965406 | -438.006834 | 30.775 | CC1=CC(O)=CC(=O)N1 | Cc1cc(O)cc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 125.127 | 33.4645 | 0.38892 | 2 | 2 |
112,407 | 2.27275 | 1.50929 | 0.95447 | 2.4883 | 64.03 | -0.2761 | -0.0128 | 0.2633 | 1,160.5994 | 0.113713 | -491.139558 | -491.131463 | -491.130519 | -491.172849 | 29.562 | OCC1OC(=O)NC1=N | N=C1NC(=O)OC1CO | false | CCC1CC(C)CC1C | N=C1COC(=O)N1 | 130.103 | 28.2172 | -0.93563 | 4 | 3 |
99,664 | 2.4628 | 1.09515 | 0.80827 | 1.7356 | 84.11 | -0.2456 | 0.0476 | 0.2932 | 1,452.9527 | 0.180639 | -387.037314 | -387.027265 | -387.02632 | -387.073295 | 36.06 | CCC(C#C)C1COC1 | C#CC(CC)C1COC1 | false | CCC(CC)C1CCC1 | C1COC1 | 124.183 | 36.923 | 1.2922 | 1 | 0 |
50,612 | 2.14125 | 1.56393 | 1.02796 | 3.557 | 77.09 | -0.2451 | -0.0676 | 0.1775 | 1,158.188 | 0.135228 | -421.865469 | -421.856981 | -421.856037 | -421.89952 | 30.257 | O=CC1CCC=C1C=O | O=CC1=CCCC1C=O | false | CCC1CCCC1CC | C1=CCCC1 | 124.139 | 32.935 | 0.7206 | 2 | 0 |
59,039 | 2.83503 | 1.33224 | 1.09243 | 4.4912 | 71.11 | -0.2687 | -0.0474 | 0.2213 | 1,143.0815 | 0.135989 | -459.015911 | -459.00756 | -459.006616 | -459.049097 | 31.125 | CC(O)C1=CCOC1=O | CC(O)C1=CCOC1=O | true | CC(C)C1CCCC1C | O=C1C=CCO1 | 128.127 | 30.7228 | -0.1496 | 3 | 1 |
35,210 | 3.47332 | 1.24198 | 1.06361 | 1.4895 | 75.82 | -0.2387 | 0.0151 | 0.2538 | 1,127.2075 | 0.12393 | -400.71194 | -400.704059 | -400.703115 | -400.744626 | 29.932 | C#CC1CC11CN=CO1 | C#CC1CC12CN=CO2 | false | CCC1CC12CCCC2 | C1=NCC2(CC2)O1 | 121.139 | 34.115 | 0.4368 | 2 | 0 |
56,870 | 2.67685 | 1.26583 | 1.06514 | 3.8901 | 70.15 | -0.2761 | 0.015 | 0.2911 | 1,156.6314 | 0.124917 | -434.068677 | -434.060093 | -434.059149 | -434.102463 | 31.215 | NC(C#N)C1CC(=N)O1 | N#CC(N)C1CC(=N)O1 | false | CCC(C)C1CC(C)C1 | N=C1CCO1 | 125.131 | 30.8051 | -0.39655 | 4 | 2 |
36,656 | 4.45708 | 0.78453 | 0.75735 | 5.0759 | 76.23 | -0.249 | 0.036 | 0.285 | 1,504.1688 | 0.147942 | -401.915768 | -401.907342 | -401.906397 | -401.950111 | 30.7 | N#CCCC1C2COC12 | N#CCCC1C2COC12 | true | CCCCC1C2CCC12 | C1OC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
114,685 | 3.61006 | 1.07782 | 1.01161 | 1.0205 | 77.92 | -0.2489 | 0.0821 | 0.331 | 1,274.1192 | 0.18242 | -424.227858 | -424.218815 | -424.217871 | -424.261309 | 34.623 | CC12CC(CO)CC1O2 | CC12CC(CO)CC1O2 | true | CCC1CC2CC2(C)C1 | C1CC2OC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
65,084 | 3.10886 | 1.40893 | 1.24973 | 2.6715 | 75.24 | -0.2383 | 0.0867 | 0.325 | 1,077.7988 | 0.157716 | -422.937795 | -422.929577 | -422.928633 | -422.970848 | 31.792 | CC1(CO1)C12CC(C1)O2 | CC1(C23CC(C2)O3)CO1 | false | CC1(C23CC(C2)C3)CC1 | C1OC1C12CC(C1)O2 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
4,499 | 3.42617 | 1.79983 | 1.20649 | 1.4563 | 72.5 | -0.2156 | 0.0177 | 0.2333 | 1,016.8696 | 0.141139 | -363.925802 | -363.917209 | -363.916264 | -363.958937 | 30.221 | CC1=NC(C)=C(C)O1 | Cc1nc(C)c(C)o1 | false | CC1CC(C)C(C)C1 | c1cocn1 | 111.144 | 30.714 | 1.59986 | 2 | 0 |
18,609 | 3.29516 | 2.10945 | 1.78689 | 3.5225 | 63.5 | -0.2431 | -0.0614 | 0.1817 | 768.6508 | 0.107889 | -382.547495 | -382.541015 | -382.540071 | -382.577996 | 25.262 | OC1C2C=CC(=O)C12 | O=C1C=CC2C(O)C12 | false | CC1CCC2C(C)C12 | O=C1C=CC2CC12 | 110.112 | 27.1338 | -0.2678 | 2 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.