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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
13,678 | 5.12547 | 0.94614 | 0.91125 | 4.4017 | 69.65 | -0.2734 | 0.0112 | 0.2845 | 1,301.7209 | 0.152424 | -384.950015 | -384.941232 | -384.940288 | -384.984503 | 30.764 | CC1CC1COC=O | CC1CC1COC=O | true | CCCCC1CC1C | C1CC1 | 114.144 | 29.287 | 0.8154 | 2 | 0 |
15,047 | 3.15651 | 1.51469 | 1.15625 | 3.1815 | 71.58 | -0.256 | 0.0247 | 0.2806 | 1,075.9037 | 0.154024 | -343.976526 | -343.96788 | -343.966935 | -344.010034 | 30.881 | CCC(C#N)C1CN1 | CCC(C#N)C1CN1 | true | CCC(CC)C1CC1 | C1CN1 | 110.16 | 31.1847 | 0.50798 | 2 | 1 |
78,531 | 2.38842 | 1.60317 | 1.263 | 3.2228 | 75.39 | -0.2271 | 0.0568 | 0.2839 | 1,090.9814 | 0.156989 | -422.955388 | -422.946771 | -422.945826 | -422.987935 | 33.954 | CC12OC1C1(C)C(O)C21 | CC12OC1C1(C)C(O)C21 | true | CC1C2C3(C)CC3C12C | C1C2C1C1OC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
64,302 | 2.28418 | 1.5222 | 1.15277 | 3.2413 | 86.51 | -0.2465 | -0.0535 | 0.193 | 1,164.3742 | 0.181645 | -387.130999 | -387.121725 | -387.120781 | -387.164651 | 35.243 | CC1(C)CCC=C1C=O | CC1(C)CCC=C1C=O | true | CCC1CCCC1(C)C | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
106,087 | 2.54175 | 1.63777 | 1.26739 | 4.2906 | 75.76 | -0.2419 | 0.0029 | 0.2448 | 1,055.2042 | 0.147832 | -401.908006 | -401.900079 | -401.899135 | -401.94074 | 30.238 | CCC12C3CN1C(=O)C23 | CCC12C3CN1C(=O)C32 | false | CCC12C3CC1C2C3C | O=C1C2C3CN1C32 | 123.155 | 31.715 | 0.237 | 1 | 0 |
49,722 | 2.39296 | 1.72624 | 1.22414 | 2.2788 | 69.86 | -0.2485 | -0.042 | 0.2065 | 1,017.9983 | 0.124178 | -437.878163 | -437.870403 | -437.869459 | -437.910985 | 28.332 | O=CC1C2CCN2C1=O | O=CC1C(=O)N2CCC12 | false | CCC1C(C)C2CCC12 | O=C1CC2CCN12 | 125.127 | 29.672 | -0.584 | 2 | 0 |
69,252 | 2.85247 | 1.56103 | 1.19684 | 2.3743 | 73.78 | -0.2583 | 0.0135 | 0.2718 | 1,064.0556 | 0.148385 | -439.088043 | -439.080081 | -439.079136 | -439.120467 | 30.879 | CC12CC1C(=N)OCO2 | CC12CC1C(=N)OCO2 | true | CC1CCCC2(C)CC12 | N=C1OCOC2CC12 | 127.143 | 31.2757 | 0.74657 | 3 | 1 |
125,971 | 3.72365 | 1.20929 | 1.15364 | 3.0637 | 74.25 | -0.2304 | 0.0174 | 0.2478 | 1,117.1142 | 0.138393 | -414.189275 | -414.181402 | -414.180457 | -414.222425 | 29.153 | CC1CN1C1=NC=NN1 | CC1CN1c1ncn[nH]1 | false | CC1CC1C1CCCC1 | c1n[nH]c(N2CC2)n1 | 124.147 | 33.1907 | 0.0132 | 3 | 1 |
127,175 | 4.421 | 1.09555 | 0.88745 | 1.4559 | 71.69 | -0.2377 | -0.0283 | 0.2094 | 1,222.8707 | 0.112814 | -453.960085 | -453.951931 | -453.950986 | -453.994042 | 28.662 | CN(C=O)C1=CC=NO1 | CN(C=O)c1ccno1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 126.115 | 30.97 | 0.2672 | 3 | 0 |
104,298 | 2.83143 | 1.34881 | 1.18662 | 1.9453 | 77 | -0.2265 | 0.0703 | 0.2967 | 1,138.5164 | 0.182571 | -424.208714 | -424.199825 | -424.198881 | -424.241755 | 34.631 | CC1(CO)COC2CC12 | CC1(CO)COC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2O1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
77,918 | 2.18101 | 1.51049 | 1.49269 | 1.8368 | 73.36 | -0.2396 | -0.0073 | 0.2323 | 1,039.303 | 0.145592 | -439.030868 | -439.021984 | -439.02104 | -439.063959 | 33.484 | CN1C2C(O)C1(C)C2=O | CN1C2C(=O)C1(C)C2O | false | CC1C2C(C)C1(C)C2C | O=C1C2CC1N2 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
71,299 | 2.54968 | 1.98054 | 1.43395 | 0.9172 | 77.18 | -0.2327 | 0.0815 | 0.3141 | 979.0272 | 0.173122 | -403.108374 | -403.100946 | -403.100002 | -403.139711 | 30.588 | CC12CN3C(CCO1)C23 | CC12CN3C(CCO1)C32 | false | CC12CCCC3C(C1)C32 | C1CC2C3C(CN23)O1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
32,017 | 3.90538 | 1.15266 | 0.89981 | 3.4306 | 78.96 | -0.2303 | -0.052 | 0.1783 | 1,271.7115 | 0.138469 | -414.246597 | -414.238335 | -414.237391 | -414.280568 | 30.08 | CCC1=NC=NC(=N)N1 | CCc1ncnc(=N)[nH]1 | false | CCC1CCCC(C)C1 | N=c1ncnc[nH]1 | 124.147 | 31.6154 | -0.15343 | 3 | 2 |
49,684 | 2.27961 | 1.73953 | 1.38179 | 4.9969 | 69.62 | -0.2475 | -0.0353 | 0.2122 | 980.8256 | 0.124764 | -437.907187 | -437.899558 | -437.898613 | -437.939676 | 28.357 | O=CN1C2CCC(=O)C12 | O=CN1C2CCC(=O)C21 | false | CCC1C2CCC(C)C12 | O=C1CCC2NC12 | 125.127 | 29.72 | -0.4415 | 2 | 0 |
95,389 | 2.2201 | 1.68698 | 1.00014 | 3.467 | 79.2 | -0.2518 | -0.0547 | 0.1971 | 1,185.0451 | 0.159528 | -423.076295 | -423.067659 | -423.066715 | -423.109389 | 32.951 | CC1=CCCC(O)C1=O | CC1=CCCC(O)C1=O | true | CC1CCCC(C)C1C | O=C1C=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
103,508 | 3.14506 | 1.36494 | 1.23601 | 2.3813 | 75.07 | -0.2492 | -0.0095 | 0.2397 | 1,080.1396 | 0.160089 | -419.187013 | -419.178731 | -419.177786 | -419.219484 | 32.239 | CC1(CO)N=CN2CC12 | CC1(CO)N=CN2CC21 | false | CCC1(C)CCC2CC21 | C1=NCC2CN12 | 126.159 | 34.4768 | -0.5365 | 3 | 1 |
84,068 | 2.27604 | 1.5211 | 1.00388 | 3.1019 | 85.95 | -0.2324 | -0.0365 | 0.1959 | 1,252.1821 | 0.181629 | -387.146492 | -387.136821 | -387.135877 | -387.181075 | 35.808 | CC1C=C(C)C(=O)C1C | CC1=CC(C)C(C)C1=O | false | CC1CC(C)C(C)C1C | O=C1C=CCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
60,644 | 2.93243 | 1.13969 | 0.86607 | 5.2234 | 74.78 | -0.2523 | 0.0187 | 0.271 | 1,340.8039 | 0.171869 | -440.331075 | -440.321764 | -440.32082 | -440.365424 | 34.08 | CC(C1C[NH2+]C1)C([O-])=O | CC(C(=O)[O-])C1C[NH2+]C1 | false | CC(C)C(C)C1CCC1 | C1C[NH2+]C1 | 129.159 | 29.3204 | -2.4344 | 2 | 1 |
110,928 | 2.61529 | 1.02577 | 0.88822 | 1.2037 | 86.01 | -0.2464 | 0.0766 | 0.323 | 1,445.422 | 0.205701 | -388.254713 | -388.244992 | -388.244048 | -388.289626 | 36.54 | CCC1C2CC(CO)C12 | CCC1C2CC(CO)C12 | true | CCC1CC2C(CC)C12 | C1CC2CC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
44,842 | 2.43585 | 1.8861 | 1.40863 | 3.1284 | 68.44 | -0.2339 | -0.0547 | 0.1791 | 936.657 | 0.126228 | -437.912801 | -437.906005 | -437.905061 | -437.94411 | 27.093 | O=C1CN2CC1C(=O)C2 | O=C1CN2CC(=O)C1C2 | false | CC1CC2CC(C)C1C2 | O=C1CN2CC(=O)C1C2 | 125.127 | 29.944 | -0.93 | 3 | 0 |
38,958 | 2.98403 | 1.7376 | 1.43926 | 0.8021 | 76.9 | -0.2235 | 0.0821 | 0.3056 | 975.4812 | 0.174863 | -403.138886 | -403.131934 | -403.13099 | -403.170118 | 28.594 | C1C2CC3OCCC3N12 | C1CC2C(CC3CN32)O1 | false | C1CC2CC3CC3C2C1 | C1CC2C(CC3CN32)O1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
129,886 | 5.49502 | 1.31183 | 1.06222 | 7.3261 | 70.01 | -0.2068 | 0.019 | 0.2258 | 1,043.0857 | 0.104649 | -429.061489 | -429.054573 | -429.053629 | -429.092493 | 27.099 | NC1=CN2C=NN=C2N1 | Nc1cn2cnnc2[nH]1 | false | CC1CC2CCCC2C1 | c1cn2cnnc2[nH]1 | 123.119 | 31.7501 | -0.3604 | 4 | 2 |
118,489 | 1.60367 | 1.14214 | 0.71279 | 1.7031 | 89.35 | -0.2615 | 0.0835 | 0.345 | 1,693.0105 | 0.227082 | -389.480805 | -389.469721 | -389.468777 | -389.517848 | 39.813 | CCCC(CC)C1CO1 | CCCC(CC)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
5,528 | 3.09043 | 1.81683 | 1.23574 | 1.4154 | 71.73 | -0.1785 | 0.0489 | 0.2274 | 993.1579 | 0.142457 | -363.900196 | -363.891764 | -363.89082 | -363.933439 | 30.778 | CCC1=C(O)C=CN1 | CCc1[nH]ccc1O | false | CCC1CCCC1C | c1cc[nH]c1 | 111.144 | 31.8355 | 1.2827 | 1 | 2 |
24,714 | 3.85403 | 1.54648 | 1.32301 | 1.9746 | 82.58 | -0.1975 | 0.0441 | 0.2416 | 994.1696 | 0.151165 | -364.799908 | -364.793198 | -364.792254 | -364.831104 | 27.281 | C1CC2C1N1C=CC=C21 | c1cc2n(c1)C1CCC21 | false | C1CC2C(C1)C1CCC21 | c1cc2n(c1)C1CCC21 | 119.167 | 35.444 | 1.9202 | 1 | 0 |
116,800 | 5.98757 | 0.49864 | 0.48298 | 3.0343 | 82.11 | -0.2382 | -0.0082 | 0.23 | 2,283.9553 | 0.166658 | -440.300413 | -440.28918 | -440.288236 | -440.33953 | 36.99 | COC=NCCC(C)=O | COC=NCCC(C)=O | true | CCCCCCC(C)C | 129.159 | 35.666 | 0.6402 | 3 | 0 | |
48,753 | 3.0837 | 1.374 | 1.13649 | 3.1986 | 78.07 | -0.2341 | -0.0278 | 0.2063 | 1,101.1327 | 0.149113 | -401.951567 | -401.943812 | -401.942868 | -401.983791 | 30.124 | O=CC12CCC=CC1N2 | O=CC12CCC=CC1N2 | true | CCC12CCCCC1C2 | C1=CC2NC2CC1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
92,812 | 2.68429 | 1.74549 | 1.53163 | 0.7205 | 87.5 | -0.2209 | -0.0012 | 0.2197 | 993.0177 | 0.184639 | -349.895134 | -349.887695 | -349.886751 | -349.926434 | 31.25 | CC1CC=C2CC3C1C23 | CC1CC=C2CC3C2C13 | false | CC1CCC2CC3C1C23 | C1=C2CC3C(CC1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
63,216 | 2.08532 | 1.89063 | 1.36883 | 1.4445 | 79.59 | -0.2397 | 0.0086 | 0.2483 | 1,041.2182 | 0.171337 | -403.136109 | -403.127641 | -403.126697 | -403.168714 | 33.916 | CC1(O)C=CCC11CN1 | CC1(O)C=CCC12CN2 | false | CC1(C)CCCC12CC2 | C1=CCC2(C1)CN2 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
122,659 | 5.06624 | 0.69626 | 0.64524 | 1.1047 | 82.27 | -0.2333 | 0.0162 | 0.2496 | 1,774.5739 | 0.181549 | -424.216204 | -424.206562 | -424.205618 | -424.251999 | 34.049 | COCCC1OCC=C1 | COCCC1C=CCO1 | false | CCCCC1CCCC1 | C1=CCOC1 | 128.171 | 35.373 | 0.9779 | 2 | 0 |
51,474 | 3.38194 | 0.96337 | 0.94101 | 3.5048 | 79.4 | -0.2299 | -0.019 | 0.211 | 1,341.8824 | 0.17109 | -403.136508 | -403.127882 | -403.126938 | -403.171523 | 31.762 | O=CCN1C2CCCC12 | O=CCN1C2CCCC21 | false | CCCC1C2CCCC12 | C1CC2NC2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
113,142 | 2.04214 | 1.0072 | 0.74789 | 1.4605 | 89.47 | -0.2273 | 0.0578 | 0.2852 | 1,603.1367 | 0.179446 | -387.054261 | -387.043188 | -387.042244 | -387.091714 | 38.84 | CC#CC1(C)CC1CO | CC#CC1(C)CC1CO | true | CCCC1(C)CC1CC | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
102,325 | 2.10223 | 0.94537 | 0.78053 | 2.0344 | 83.87 | -0.2427 | -0.0291 | 0.2137 | 1,613.6836 | 0.201522 | -425.43283 | -425.42137 | -425.420426 | -425.470557 | 39.968 | COC(CC(C)C)C=O | COC(C=O)CC(C)C | false | CCC(CC)CC(C)C | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
22,774 | 2.35318 | 1.07128 | 0.83681 | 0.9438 | 86.61 | -0.2385 | 0.0111 | 0.2496 | 1,472.2148 | 0.192165 | -404.307592 | -404.297343 | -404.296399 | -404.343035 | 37.841 | CCC1CC(=NO)C1C | CCC1CC(=NO)C1C | true | CCC1CC(CC)C1C | N=C1CCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
108,518 | 2.35207 | 1.55672 | 1.15996 | 1.9101 | 77.42 | -0.2465 | 0.0686 | 0.3151 | 1,135.0616 | 0.183842 | -424.212095 | -424.203491 | -424.202547 | -424.24563 | 32.791 | OCC12CCC1COC2 | OCC12CCC1COC2 | true | CCC12CCCC1CC2 | C1CC2COCC12 | 128.171 | 33.0618 | 0.4053 | 2 | 1 |
38,196 | 2.71212 | 1.99589 | 1.44907 | 1.145 | 85.71 | -0.2215 | -0.0484 | 0.1731 | 935.8008 | 0.149924 | -364.765604 | -364.75877 | -364.757825 | -364.796279 | 28.607 | C1C2CC11C=CC3C1N23 | C1=CC23CC(C2)N2C1C23 | false | C1CC23CC(C2)C2C1C23 | C1=CC23CC(C2)N2C1C23 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
73,922 | 2.67009 | 1.42479 | 1.01159 | 5.4315 | 83.48 | -0.2084 | -0.0271 | 0.1814 | 1,168.9191 | 0.148823 | -401.972542 | -401.964413 | -401.963469 | -402.005027 | 31.661 | NC1=C(CC2CC12)C=O | NC1=C(C=O)CC2CC12 | false | CCC1CC2CC2C1C | C1=CC2CC2C1 | 123.155 | 33.4914 | 0.4379 | 2 | 1 |
121,501 | 3.50426 | 0.70722 | 0.64685 | 1.504 | 83.44 | -0.2449 | 0.0255 | 0.2704 | 1,815.0683 | 0.181712 | -420.370676 | -420.360613 | -420.359669 | -420.407162 | 35.521 | CCOC=NCC1CN1 | CCOC=NCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 128.175 | 36.7757 | 0.023 | 3 | 1 |
62,464 | 3.87059 | 1.19393 | 1.17823 | 5.0438 | 69.63 | -0.261 | 0.0121 | 0.2731 | 1,079.4339 | 0.124823 | -437.876222 | -437.868363 | -437.867419 | -437.908655 | 29.621 | OC1(C#N)C2CCOC12 | N#CC1(O)C2CCOC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2O1 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
54,250 | 2.54315 | 1.45113 | 1.37915 | 5.35 | 68.95 | -0.2352 | 0.0036 | 0.2388 | 1,026.5645 | 0.137037 | -455.200249 | -455.191899 | -455.190955 | -455.233377 | 31.106 | CC1(CNC=[NH+]1)C([O-])=O | CC1(C(=O)[O-])CNC=[NH+]1 | false | CC(C)C1(C)CCCC1 | C1=[NH+]CCN1 | 128.131 | 28.4414 | -3.7929 | 3 | 2 |
57,898 | 3.0063 | 1.02062 | 0.96603 | 1.9315 | 77.96 | -0.2399 | -0.0398 | 0.2001 | 1,337.8356 | 0.168601 | -440.270484 | -440.260606 | -440.259662 | -440.305584 | 36.114 | CC(O)C(=O)C1CN1C | CC(O)C(=O)C1CN1C | true | CC(C)C(C)C1CC1C | C1CN1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
86,654 | 2.39412 | 1.44675 | 1.01913 | 0.8873 | 72.24 | -0.2562 | -0.0237 | 0.2326 | 1,162.3961 | 0.137172 | -455.193811 | -455.185423 | -455.184479 | -455.227106 | 31.022 | OC1CN(C=N)C(=O)C1 | N=CN1CC(O)CC1=O | false | CCC1CC(C)CC1C | O=C1CCCN1 | 128.131 | 31.1205 | -0.81333 | 3 | 2 |
68,359 | 2.64972 | 1.66748 | 1.25066 | 1.3691 | 82.65 | -0.2333 | 0.0198 | 0.2531 | 1,066.0798 | 0.184617 | -387.089351 | -387.081452 | -387.080508 | -387.121084 | 32.725 | OC12CC(C1)C=CCC2 | OC12CCC=CC(C1)C2 | false | CC12CCCCC(C1)C2 | C1=CC2CC(CC1)C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
49,192 | 3.61625 | 1.37848 | 1.26 | 4.1703 | 68.09 | -0.2577 | -0.073 | 0.1846 | 999.6323 | 0.113722 | -457.759089 | -457.752279 | -457.751335 | -457.790617 | 26.069 | O=CC1=CC2COC1O2 | O=CC1=CC2COC1O2 | true | CCC1CC2CCC1C2 | C1=CC2OCC1O2 | 126.111 | 28.76 | -0.1332 | 3 | 0 |
45,927 | 3.22479 | 1.39851 | 0.98065 | 8.4459 | 79.98 | -0.1742 | -0.0304 | 0.1438 | 1,126.3078 | 0.115171 | -450.144451 | -450.136465 | -450.13552 | -450.176945 | 30.381 | N=C1NC(=[NH2+])N[CH-]C1=O | N=c1[nH]c(=[NH2+])[nH][cH-]c1=O | false | CC1CCC(C)C(C)C1 | N=c1[nH]c(=[NH2+])[nH][cH-]c1=O | 126.119 | 27.9215 | -3.43883 | 2 | 4 |
45,441 | 2.58605 | 1.73324 | 1.70841 | 4.0064 | 66.33 | -0.263 | 0.0116 | 0.2745 | 905.0997 | 0.139517 | -459.018805 | -459.012018 | -459.011074 | -459.050067 | 26.823 | O=C1OC2CCC1CO2 | O=C1OC2CCC1CO2 | true | CC1CC2CCC1CC2 | O=C1OC2CCC1CO2 | 128.127 | 28.556 | 0.2959 | 3 | 0 |
130,386 | 4.72119 | 0.51104 | 0.5071 | 8.9819 | 104.04 | -0.2541 | -0.1269 | 0.1272 | 2,191.5792 | 0.106778 | -412.900736 | -412.889431 | -412.888487 | -412.941946 | 35.708 | [NH3+]CC#CC1=CN=N[N-]1 | [NH3+]CC#Cc1cnn[n-]1 | false | CCCCC1CCCC1 | c1c[n-]nn1 | 122.131 | 29.9851 | -1.9728 | 2 | 1 |
27,296 | 3.19717 | 1.32975 | 0.95014 | 3.8942 | 79.29 | -0.2301 | -0.0293 | 0.2008 | 1,218.4812 | 0.13567 | -421.893195 | -421.884663 | -421.883719 | -421.926329 | 31.477 | CC1=CC(=O)C(C)=CO1 | Cc1cc(=O)c(C)co1 | false | CC1CCC(C)C(C)C1 | O=c1ccocc1 | 124.139 | 34.452 | 1.25664 | 2 | 0 |
103,520 | 3.05417 | 1.34076 | 1.27785 | 1.5774 | 68.22 | -0.2446 | -0.0029 | 0.2417 | 1,047.1192 | 0.135186 | -458.933937 | -458.925764 | -458.924819 | -458.9664 | 31.644 | OCC1(O)C=CC2OC12 | OCC1(O)C=CC2OC21 | false | CCC1(C)CCC2CC21 | C1=CC2OC2C1 | 128.127 | 29.8366 | -0.953 | 3 | 2 |
46,230 | 2.74421 | 1.36518 | 1.09558 | 6.9288 | 72.11 | -0.2556 | -0.0515 | 0.2041 | 1,106.3748 | 0.11193 | -416.791767 | -416.783657 | -416.782713 | -416.82508 | 29.479 | O=C1CCC11NC1C#N | N#CC1NC12CCC2=O | false | CCC1CC12CCC2C | O=C1CCC12CN2 | 122.127 | 29.5087 | -0.41652 | 3 | 1 |
83,929 | 2.60388 | 1.46562 | 1.22561 | 2.5697 | 73.31 | -0.2353 | -0.0314 | 0.2039 | 1,076.9148 | 0.147329 | -439.064359 | -439.056002 | -439.055057 | -439.097265 | 30.971 | CN1C2COCC12C=O | CN1C2COCC21C=O | false | CCC12CCCC1C2C | C1OCC2NC12 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
69,747 | 3.07802 | 1.50281 | 1.28692 | 2.8832 | 76.56 | -0.2514 | 0.0238 | 0.2752 | 1,039.3764 | 0.148164 | -401.909767 | -401.902209 | -401.901265 | -401.941542 | 30.136 | CC12CC1C1OC(=N)C21 | CC12CC1C1OC(=N)C12 | false | CC1CC2C3CC3(C)C12 | N=C1OC2C3CC3C12 | 123.155 | 32.3037 | 1.01847 | 2 | 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 |
44,273 | 3.54151 | 1.95442 | 1.5354 | 4.5084 | 68.97 | -0.2468 | 0.0279 | 0.2747 | 844.4087 | 0.11488 | -416.733892 | -416.727939 | -416.726995 | -416.7642 | 24.859 | N=C1OC2C3C2C2C3N12 | N=C1OC2C3C2C2C3N12 | true | CC1CC2C3C2C2C1C32 | N=C1OC2C3C2C2C3N12 | 122.127 | 28.9947 | -0.36763 | 2 | 1 |
89,779 | 2.47261 | 1.48711 | 1.07688 | 4.5089 | 72.84 | -0.2627 | 0.0204 | 0.2831 | 1,120.9495 | 0.136215 | -417.976613 | -417.968264 | -417.96732 | -418.009724 | 31.479 | OC1CC2(CN2)C1C#N | N#CC1C(O)CC12CN2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CN2 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
66,162 | 3.51227 | 0.76701 | 0.71493 | 1.6113 | 79.65 | -0.2512 | -0.0246 | 0.2267 | 1,617.7742 | 0.180188 | -424.215689 | -424.205718 | -424.204774 | -424.251999 | 35.204 | CC1(CCC=O)COC1 | CC1(CCC=O)COC1 | true | CCCCC1(C)CCC1 | C1COC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
56,317 | 7.21686 | 0.48187 | 0.45679 | 5.7513 | 79.86 | -0.2517 | -0.0163 | 0.2354 | 2,328.4892 | 0.167249 | -440.305143 | -440.293993 | -440.293049 | -440.345093 | 36.493 | CC(=O)CCCOC=N | CC(=O)CCCOC=N | true | CCCCCCC(C)C | 129.159 | 34.6507 | 0.97927 | 3 | 1 | |
16,746 | 4.18703 | 1.55416 | 1.48939 | 3.636 | 63.89 | -0.2442 | -0.017 | 0.2272 | 886.5501 | 0.130878 | -383.74363 | -383.736599 | -383.735655 | -383.775444 | 26.061 | O=CC1CC2OC2C1 | O=CC1CC2OC2C1 | true | CCC1CC2CC2C1 | C1CC2OC2C1 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
39,359 | 2.90891 | 1.83586 | 1.31062 | 1.674 | 74.15 | -0.2126 | 0.0024 | 0.2149 | 964.7968 | 0.136794 | -421.768882 | -421.761883 | -421.760939 | -421.799967 | 28.338 | C1C2OCC=C3COC123 | C1=C2COC23CC3OC1 | false | C1CC2CCC23CC3C1 | C1=C2COC23CC3OC1 | 124.139 | 31.123 | 0.4843 | 2 | 0 |
39,664 | 3.57875 | 1.26248 | 1.21643 | 2.9463 | 71.05 | -0.2424 | 0.0263 | 0.2687 | 1,089.2848 | 0.149523 | -439.077218 | -439.069401 | -439.068457 | -439.110681 | 28.377 | C1CC(O1)C1CN=CO1 | C1=NCC(C2CCO2)O1 | false | C1CCC(C2CCC2)C1 | C1=NCC(C2CCO2)O1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
76,787 | 1.90376 | 1.76101 | 1.14064 | 1.5202 | 85.03 | -0.2478 | 0.0659 | 0.3136 | 1,194.2392 | 0.204657 | -388.271519 | -388.261742 | -388.260797 | -388.305561 | 37.928 | CC1C(C)C2(CC2)C1O | CC1C(C)C2(CC2)C1O | true | CC1C(C)C2(CC2)C1C | C1CC2(C1)CC2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
126,782 | 2.6276 | 1.37213 | 0.95746 | 2.9442 | 67 | -0.2184 | 0.0381 | 0.2564 | 1,200.994 | 0.12535 | -471.24357 | -471.235018 | -471.234074 | -471.277287 | 31.234 | CCN1N=C(O)N=C1O | CCn1nc(O)nc1O | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 129.119 | 29.0256 | -0.2908 | 5 | 2 |
86,324 | 2.06115 | 1.53857 | 1.04033 | 3.7763 | 80.03 | -0.2109 | 0.0306 | 0.2415 | 1,233.6692 | 0.181131 | -420.418999 | -420.408738 | -420.407794 | -420.454606 | 37.043 | CC1CN(C)C1C(N)=O | CC1CN(C)C1C(N)=O | true | CC(C)C1C(C)CC1C | C1CNC1 | 128.175 | 34.7764 | -0.5782 | 2 | 1 |
102,516 | 2.15551 | 1.23479 | 0.83943 | 3.227 | 75.97 | -0.2615 | 0.0098 | 0.2713 | 1,390.4967 | 0.167917 | -440.283753 | -440.272836 | -440.271892 | -440.320166 | 37.977 | CCC(OC)C(O)C#N | CCC(OC)C(O)C#N | true | CCC(C)C(CC)CC | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
44,587 | 3.48425 | 1.77098 | 1.4163 | 3.2611 | 75.74 | -0.2396 | -0.0383 | 0.2013 | 911.9079 | 0.126777 | -400.698199 | -400.691879 | -400.690935 | -400.728701 | 26.094 | N=C1OC2C3CC=C1C23 | N=C1OC2C3CC=C1C32 | false | CC1CC2C3CCC1C32 | N=C1OC2C3CC=C1C32 | 121.139 | 32.2797 | 0.93857 | 2 | 1 |
7,794 | 3.12418 | 1.91714 | 1.26468 | 3.0737 | 69.89 | -0.2285 | 0.0215 | 0.25 | 971.6664 | 0.155798 | -381.132321 | -381.124607 | -381.123663 | -381.164413 | 29.182 | CC1CNCC(=N)O1 | CC1CNCC(=N)O1 | true | CC1CCCC(C)C1 | N=C1CNCCO1 | 114.148 | 31.1434 | -0.02803 | 3 | 2 |
48,274 | 2.5174 | 1.04835 | 0.82083 | 2.6948 | 76 | -0.2554 | -0.0394 | 0.216 | 1,404.2327 | 0.131738 | -421.761699 | -421.752105 | -421.751161 | -421.797517 | 33.776 | O=CC(OC1CC1)C#C | C#CC(C=O)OC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
25,247 | 3.36141 | 1.68959 | 1.13243 | 3.9909 | 72.24 | -0.2329 | -0.0295 | 0.2034 | 990.8941 | 0.103988 | -436.717664 | -436.711221 | -436.710277 | -436.748567 | 25.085 | N=C1OCC2=C1OC=C2 | N=C1OCc2ccoc21 | false | CC1CCC2CCCC12 | N=C1OCc2ccoc21 | 123.111 | 30.3257 | 1.13517 | 3 | 1 |
91,145 | 2.90886 | 1.47498 | 1.21629 | 1.4886 | 75.62 | -0.2177 | 0.0572 | 0.2749 | 1,088.1566 | 0.161361 | -419.228387 | -419.220285 | -419.219341 | -419.261226 | 31.624 | CC1CC2N=C(N)OC12 | CC1CC2N=C(N)OC12 | true | CC1CC2CC(C)C2C1 | C1=NC2CCC2O1 | 126.159 | 34.0644 | 0.1083 | 3 | 1 |
107,486 | 2.08792 | 1.77715 | 1.23329 | 0.3777 | 75.12 | -0.249 | 0.0762 | 0.3251 | 1,092.209 | 0.157549 | -422.968546 | -422.959996 | -422.959051 | -423.001716 | 32.528 | CCC12OC1CC21CO1 | CCC12OC1CC21CO1 | true | CCC12CC1CC21CC1 | C1OC12CC1OC12 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
120,575 | 4.04171 | 0.73108 | 0.70058 | 1.0657 | 87.47 | -0.2381 | 0.0367 | 0.2748 | 1,711.6529 | 0.179196 | -387.045261 | -387.034767 | -387.033823 | -387.08097 | 38.76 | CCCC1CC1(O)C#C | C#CC1(O)CC1CCC | false | CCCC1CC1(C)CC | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
79,049 | 3.595 | 1.58506 | 1.34954 | 1.5725 | 78.63 | -0.2505 | 0.0702 | 0.3207 | 986.309 | 0.161629 | -385.808032 | -385.801281 | -385.800337 | -385.838769 | 28.562 | OC1C2C3C4CCC13C24 | OC1C2C3C4CCC13C42 | false | CC1C2C3C4CCC13C42 | C1CC23CC4C2C1C43 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
120,166 | 3.03789 | 1.0617 | 0.92331 | 0.8792 | 87.81 | -0.2508 | 0.0861 | 0.3368 | 1,399.5395 | 0.205399 | -388.233525 | -388.224105 | -388.223161 | -388.268015 | 35.569 | COCC1C2CC1(C)C2 | COCC1C2CC1(C)C2 | true | CCCC1C2CC1(C)C2 | C1C2CC1C2 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
31,570 | 3.39732 | 1.09611 | 0.83682 | 1.6605 | 72.7 | -0.1641 | 0.0706 | 0.2346 | 1,335.5819 | 0.1354 | -455.153544 | -455.143786 | -455.142842 | -455.188091 | 34.94 | COC1=CC(O)=C(N)N1 | COc1cc(O)c(N)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 128.131 | 33.4219 | 0.3111 | 3 | 3 |
82,299 | 2.47547 | 1.65414 | 1.33042 | 1.2497 | 73.49 | -0.2353 | 0.0591 | 0.2944 | 1,042.2961 | 0.170784 | -440.258505 | -440.24985 | -440.248905 | -440.291045 | 34.581 | CC1(O)CN2CC2C1O | CC1(O)CN2CC2C1O | true | CC1C2CC2CC1(C)C | C1CC2CN2C1 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
23,644 | 4.00584 | 1.99226 | 1.33053 | 5.2414 | 51.59 | -0.2773 | -0.0787 | 0.1986 | 791.7144 | 0.060537 | -458.619586 | -458.613697 | -458.612752 | -458.650026 | 21.428 | FC1=NC(=O)OC=C1 | O=c1nc(F)cco1 | false | CC1CCCC(C)C1 | O=c1nccco1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
39,797 | 3.46606 | 1.45857 | 1.18505 | 1.5969 | 73.58 | -0.2416 | 0.0606 | 0.3022 | 1,046.1689 | 0.136162 | -417.852578 | -417.845307 | -417.844363 | -417.884093 | 29.151 | C1NC11C2OC1C21CN1 | C1NC12C1OC2C12CN2 | false | C1C2C3(CC3)C1C21CC1 | C1NC12C1OC2C12CN2 | 124.143 | 30.1284 | -1.5486 | 3 | 2 |
110,556 | 3.08144 | 1.27233 | 1.06569 | 3.0246 | 79.88 | -0.2272 | 0.0692 | 0.2963 | 1,193.081 | 0.170294 | -403.042189 | -403.033588 | -403.032644 | -403.075572 | 32.848 | CC12CN3C1C(CO)C23 | CC12CN3C1C(CO)C32 | false | CCC1C2C3CC2(C)C13 | C1C2C3CN2C13 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
32,791 | 3.10607 | 0.97087 | 0.7833 | 0.761 | 82.32 | -0.1771 | 0.0554 | 0.2325 | 1,496.605 | 0.170724 | -403.189973 | -403.180251 | -403.179306 | -403.225346 | 35.641 | CCCC1=C(O)NC=C1 | CCCc1cc[nH]c1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 125.171 | 36.4525 | 1.6728 | 1 | 2 |
1,493 | 6.18346 | 1.41985 | 1.17311 | 3.3126 | 61.88 | -0.2508 | -0.0393 | 0.2115 | 971.1904 | 0.113279 | -320.776082 | -320.768059 | -320.767115 | -320.808925 | 27.173 | CCNC(=N)C#N | CCNC(=N)C#N | true | CCCC(C)CC | 97.121 | 27.0164 | 0.09675 | 2 | 2 | |
15,581 | 3.22579 | 1.77601 | 1.26115 | 1.0645 | 72.74 | -0.253 | 0.0486 | 0.3016 | 977.3887 | 0.153844 | -347.776323 | -347.768206 | -347.767261 | -347.809322 | 30.326 | CC1COCC1C#C | C#CC1COCC1C | false | CCC1CCCC1C | C1CCOC1 | 110.156 | 32.306 | 0.9021 | 1 | 0 |
41,777 | 2.84178 | 1.59839 | 1.1531 | 1.0337 | 84.14 | -0.2304 | 0.0208 | 0.2512 | 1,114.3064 | 0.184971 | -387.080353 | -387.072583 | -387.071639 | -387.112498 | 31.242 | C1CC2C=CCCOC12 | C1=CC2CCC2OCC1 | false | C1CCC2CCC2CC1 | C1=CC2CCC2OCC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
84,812 | 3.08476 | 1.07931 | 0.86442 | 0.6962 | 89.03 | -0.2392 | 0.0245 | 0.2636 | 1,374.7075 | 0.182056 | -349.937244 | -349.928012 | -349.927068 | -349.97126 | 35.4 | CC1C=CCC1CC#C | C#CCC1CC=CC1C | false | CCCC1CCCC1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
52,316 | 4.22782 | 0.88698 | 0.77303 | 3.4896 | 70.19 | -0.255 | 0.0265 | 0.2815 | 1,438.338 | 0.147884 | -476.207422 | -476.198595 | -476.197651 | -476.242631 | 30.678 | N=COCC1COCO1 | N=COCC1COCO1 | true | CCCCC1CCCC1 | C1COCO1 | 131.131 | 30.4277 | -0.01703 | 4 | 1 |
124,192 | 4.63217 | 0.77463 | 0.70431 | 3.1128 | 78.36 | -0.2527 | -0.0091 | 0.2436 | 1,586.4014 | 0.123535 | -400.722117 | -400.713255 | -400.712311 | -400.758402 | 30.453 | CC#CCC1=NOC=C1 | CC#CCc1ccon1 | false | CCCCC1CCCC1 | c1cnoc1 | 121.139 | 33.657 | 1.2404 | 2 | 0 |
76,059 | 2.72903 | 1.29031 | 1.12389 | 1.4157 | 75.66 | -0.2243 | 0.0344 | 0.2586 | 1,140.7191 | 0.133254 | -421.74749 | -421.738435 | -421.737491 | -421.781514 | 33.177 | OC1C(C#C)C11CCO1 | C#CC1C(O)C12CCO2 | false | CCC1C(C)C12CCC2 | C1CC2(CC2)O1 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
67,641 | 3.20794 | 1.77356 | 1.57347 | 1.7808 | 81.28 | -0.2149 | 0.0872 | 0.3021 | 947.7398 | 0.173638 | -365.968497 | -365.961594 | -365.960649 | -365.999273 | 29.157 | CC12C3CC4CC(C14)N23 | CC12C3C4CC3N1C2C4 | false | CC12C3CC4CC(C41)C32 | C1C2CC3C4C2C1N34 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
27,649 | 3.05175 | 1.2806 | 0.90883 | 7.5317 | 77.37 | -0.2127 | 0.0018 | 0.2145 | 1,221.7303 | 0.114219 | -413.053853 | -413.045276 | -413.044332 | -413.087105 | 31.1 | CC1=NC(C#N)=C(N)N1 | Cc1nc(C#N)c(N)[nH]1 | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 122.131 | 32.4521 | 0.172 | 3 | 2 |
66,901 | 2.39984 | 1.97347 | 1.49359 | 4.0347 | 69.51 | -0.2215 | -0.0161 | 0.2054 | 904.4509 | 0.112938 | -420.608276 | -420.601424 | -420.60048 | -420.639254 | 27.81 | OC12C3C=CC1C(=O)C23 | O=C1C2C=CC3C1C23O | false | CC1C2CCC3C1C23C | O=C1C2C=CC3C1C23 | 122.123 | 29.5668 | -0.2678 | 2 | 1 |
33,631 | 3.17912 | 1.55169 | 1.3572 | 2.9994 | 79.56 | -0.2279 | -0.0637 | 0.1642 | 965.5861 | 0.111875 | -379.494245 | -379.487145 | -379.4862 | -379.525532 | 28.471 | C#CC12C3CN=C1NC23 | C#CC12C3=NCC1C2N3 | false | CCC12C3CCC1C2C3 | C1N=C2NC3C1C23 | 118.139 | 33.9817 | -0.3803 | 2 | 1 |
130,002 | 5.46182 | 1.344 | 1.08012 | 6.9689 | 65.41 | -0.2184 | -0.035 | 0.1834 | 997.1358 | 0.079583 | -464.968332 | -464.961448 | -464.960504 | -464.99933 | 26.138 | NC1=NC2=C(N1)N=NO2 | Nc1nc2onnc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2onnc2[nH]1 | 125.091 | 28.3621 | -0.4719 | 5 | 2 |
90,060 | 4.1708 | 1.3415 | 1.23901 | 1.3785 | 67.16 | -0.2598 | -0.0206 | 0.2392 | 990.1047 | 0.111392 | -457.645345 | -457.638212 | -457.637267 | -457.676877 | 28.114 | OC1CC23OC(C12)C3=O | O=C1C2OC13CC(O)C23 | false | CC1CC23CC(C2C)C13 | O=C1C2OC13CCC23 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
133,844 | 3.05945 | 2.09152 | 1.91351 | 3.7203 | 75.49 | -0.1857 | 0.0267 | 0.2125 | 806.2521 | 0.135702 | -384.556879 | -384.549986 | -384.549041 | -384.58755 | 28.632 | OC12C3C1C1=CC3CC21 | OC12C3CC4C=C3C1C42 | false | CC12C3CC4CC3C1C42 | C1=C2C3CC1C1C2C31 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
131,579 | 7.15847 | 0.64819 | 0.59658 | 4.3415 | 77.06 | -0.2485 | -0.031 | 0.2174 | 1,748.1163 | 0.100344 | -436.636142 | -436.627718 | -436.626774 | -436.671595 | 28.925 | OCC#CC1=NOC=C1 | OCC#Cc1ccon1 | false | CCCCC1CCCC1 | c1cnoc1 | 123.111 | 30.4668 | 0.0184 | 3 | 1 |
91,308 | 2.16996 | 1.83077 | 1.23217 | 1.9482 | 80.22 | -0.2495 | 0.0345 | 0.284 | 1,060.8266 | 0.159358 | -385.825884 | -385.81769 | -385.816746 | -385.858465 | 32.674 | OC1CC2CC(C#C)C12 | C#CC1CC2CC(O)C12 | false | CCC1CC2CC(C)C12 | C1CC2CCC12 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
21,171 | 5.13811 | 1.33599 | 1.07626 | 3.2819 | 72.18 | -0.1948 | 0.0451 | 0.2399 | 1,102.0866 | 0.14344 | -360.064072 | -360.055712 | -360.054767 | -360.096868 | 30.2 | CNC1=CC(C)=NN1 | CNc1cc(C)n[nH]1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 111.148 | 32.8714 | 0.75982 | 2 | 2 |
18,305 | 3.48538 | 2.48445 | 1.6192 | 4.2892 | 66.84 | -0.2415 | -0.035 | 0.2066 | 776.8534 | 0.121662 | -362.684642 | -362.678503 | -362.677559 | -362.7149 | 23.806 | O=C1C=CC2CCN12 | O=C1C=CC2CCN12 | true | CC1CCC2CCC12 | O=C1C=CC2CCN12 | 109.128 | 29.258 | 0.1571 | 1 | 0 |
114,125 | 4.14739 | 0.86784 | 0.81604 | 1.8356 | 78.94 | -0.2545 | 0.072 | 0.3265 | 1,498.5919 | 0.181185 | -424.190315 | -424.18079 | -424.179846 | -424.225072 | 35.32 | CCC1CC2(CO)OC12 | CCC1CC2(CO)OC12 | true | CCC1CC2(CC)CC12 | C1CC2OC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
94,256 | 2.17465 | 1.44959 | 1.31713 | 3.4457 | 69.96 | -0.2763 | -0.0649 | 0.2115 | 1,057.8561 | 0.123425 | -437.893964 | -437.885419 | -437.884475 | -437.927198 | 31.342 | OC1CCC1(C=O)C#N | N#CC1(C=O)CCC1O | false | CCC1(CC)CCC1C | C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
31,431 | 3.07827 | 1.44474 | 0.98938 | 2.6358 | 66.86 | -0.2656 | -0.0488 | 0.2168 | 1,114.3018 | 0.10322 | -470.079606 | -470.072109 | -470.071164 | -470.111978 | 27.093 | COC1=NC(=O)NC=N1 | COc1nc[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnc[nH]1 | 127.103 | 29.2047 | -0.8265 | 4 | 1 |
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