smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=C(/C)c1ccc(O)cc1)c1ccc(O)cc1 ZINC000000001306 166231948 /nfs/dbraw/zinc/23/19/48/166231948.db2.gz XPINIPXARSNZDM-VAWYXSNFSA-N 0 0 240.302 4.048 40 0 in-vitro BIABRN Fc1ccccc1-c1nc2ccccc2s1 ZINC000000019638 181008879 /nfs/dbraw/zinc/00/88/79/181008879.db2.gz IGKJUTSXNFGQOX-UHFFFAOYSA-N 0 0 229.279 4.102 40 0 BIABRN Cc1c2ccccc2[nH]c1-c1nc2ccccc2[nH]1 ZINC000000035326 177554424 /nfs/dbraw/zinc/55/44/24/177554424.db2.gz UMLBDNDVEDWOLM-UHFFFAOYSA-N 0 0 247.301 4.020 40 0 BIABRN CC(C)O[C@@H](C)n1cccc1-c1ccccc1 ZINC000000116039 167281379 /nfs/dbraw/zinc/28/13/79/167281379.db2.gz QFFJOJMINLATAS-ZDUSSCGKSA-N 0 0 229.323 4.099 40 0 BIABRN CC(C)O[C@H](C)n1cccc1-c1ccccc1 ZINC000000116041 167282591 /nfs/dbraw/zinc/28/25/91/167282591.db2.gz QFFJOJMINLATAS-CYBMUJFWSA-N 0 0 229.323 4.099 40 0 BIABRN Cc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000000120004 384358578 /nfs/dbraw/zinc/35/85/78/384358578.db2.gz QLQIWRCWPJRJJA-UHFFFAOYSA-N 0 0 235.286 4.317 40 0 BIABRN Clc1nc2ccccc2c(Cl)c1Cl ZINC000000157946 188272830 /nfs/dbraw/zinc/27/28/30/188272830.db2.gz OVAXVANZWJUQBI-UHFFFAOYSA-N 0 0 232.497 4.195 40 0 BIABRN Clc1ccc(-n2ccc3ccccc32)cc1 ZINC000000264448 346406183 /nfs/dbraw/zinc/40/61/83/346406183.db2.gz KHYIDGIPLSNPHO-UHFFFAOYSA-N 0 0 227.694 4.284 40 0 BIABRN CC1CCC2(CC1)Nc1ccccc1S2 ZINC000000269306 168169080 /nfs/dbraw/zinc/16/90/80/168169080.db2.gz CWYLIYLCWYJNJR-UHFFFAOYSA-N 0 0 219.353 4.111 40 0 BIABRN CC(=S)Nc1ccc(Nc2ccccc2)cc1 ZINC000000289529 188156235 /nfs/dbraw/zinc/15/62/35/188156235.db2.gz UFDFASRPMMPFAC-UHFFFAOYSA-N 0 0 242.347 4.189 40 0 BIABRN S=c1c2ccccc2sn1-c1ccccc1 ZINC000000329431 183315080 /nfs/dbraw/zinc/31/50/80/183315080.db2.gz GEXHAZFLFFICCA-UHFFFAOYSA-N 0 0 243.356 4.421 40 0 BIABRN O=C1c2cccc3cccc(c23)N1c1ccccc1 ZINC000000357890 384409786 /nfs/dbraw/zinc/40/97/86/384409786.db2.gz JSFJWOHETIOYNN-UHFFFAOYSA-N 0 0 245.281 4.132 40 0 BIABRN O=C(Sc1ccccc1)c1ccccc1Cl ZINC000000361484 342684821 /nfs/dbraw/zinc/68/48/21/342684821.db2.gz WFXJPKKRXBIDGA-UHFFFAOYSA-N 0 0 248.734 4.273 40 0 BIABRN Clc1ccc2c(c1)N=Cc1ccccc1O2 ZINC000000365745 368541735 /nfs/dbraw/zinc/54/17/35/368541735.db2.gz RTQDEGQPODPWJO-UHFFFAOYSA-N 0 0 229.666 4.196 40 0 BIABRN S=c1oc2ccccc2n1Cc1ccccc1 ZINC000000366298 183315674 /nfs/dbraw/zinc/31/56/74/183315674.db2.gz RVWZYOIGLKPNDK-UHFFFAOYSA-N 0 0 241.315 4.012 40 0 BIABRN COc1cc(Cl)c(Cl)c(Cl)c1Cl ZINC000000409326 342687286 /nfs/dbraw/zinc/68/72/86/342687286.db2.gz FUUHMSUPRUNWRQ-UHFFFAOYSA-N 0 0 245.920 4.309 40 0 BIABRN Cc1ccc(CNc2ccc(F)c(Cl)c2)cc1 ZINC000000516832 346417564 /nfs/dbraw/zinc/41/75/64/346417564.db2.gz OGGFYNVULZKFEY-UHFFFAOYSA-N 0 0 249.716 4.400 40 0 BIABRN CCOc1ccc(CNc2ccc(C)cc2)cc1 ZINC000000516845 346417539 /nfs/dbraw/zinc/41/75/39/346417539.db2.gz NIXXCXQRKKZLCM-UHFFFAOYSA-N 0 0 241.334 4.006 40 0 BIABRN Cc1cc(Cl)ccc1N1Cc2ccccc2C1 ZINC000000559638 356605891 /nfs/dbraw/zinc/60/58/91/356605891.db2.gz MEUIALNKJFWHSS-UHFFFAOYSA-N 0 0 243.737 4.169 40 0 BIABRN Cc1ccc(Cl)cc1N1Cc2ccccc2C1 ZINC000000559642 356605616 /nfs/dbraw/zinc/60/56/16/356605616.db2.gz IOTULQKBBBGBSD-UHFFFAOYSA-N 0 0 243.737 4.169 40 0 BIABRN CC[C@@H](C)c1ccccc1NC(=O)C(C)(C)C ZINC000000568842 170805985 /nfs/dbraw/zinc/80/59/85/170805985.db2.gz SKINEMPYRAMZSX-LLVKDONJSA-N 0 0 233.355 4.185 40 0 BIABRN CC[C@H](C)c1ccccc1NC(=O)C(C)(C)C ZINC000000568843 171412731 /nfs/dbraw/zinc/41/27/31/171412731.db2.gz SKINEMPYRAMZSX-NSHDSACASA-N 0 0 233.355 4.185 40 0 BIABRN CC[C@@H](C)c1ccccc1NC(=O)CC(C)C ZINC000000568868 384328374 /nfs/dbraw/zinc/32/83/74/384328374.db2.gz WDTWQSWAMVBRHC-GFCCVEGCSA-N 0 0 233.355 4.185 40 0 BIABRN CC[C@H](C)c1ccccc1NC(=O)CC(C)C ZINC000000568869 384327987 /nfs/dbraw/zinc/32/79/87/384327987.db2.gz WDTWQSWAMVBRHC-LBPRGKRZSA-N 0 0 233.355 4.185 40 0 BIABRN Cc1ccc(NCc2ccc(Cl)cc2)cc1 ZINC000000571329 363055178 /nfs/dbraw/zinc/05/51/78/363055178.db2.gz DIMKSNBGRJOBGN-UHFFFAOYSA-N 0 0 231.726 4.261 40 0 BIABRN Fc1ccc(NCc2ccccc2)cc1Cl ZINC000000571390 346419830 /nfs/dbraw/zinc/41/98/30/346419830.db2.gz PQTQKALIODTVOC-UHFFFAOYSA-N 0 0 235.689 4.091 40 0 BIABRN Clc1ccc(Cn2ccc3ccccc32)cc1 ZINC000000581751 342690838 /nfs/dbraw/zinc/69/08/38/342690838.db2.gz XWHLRMOIAGSFJN-UHFFFAOYSA-N 0 0 241.721 4.343 40 0 BIABRN Cc1noc(C)c1-c1ccc(Cl)c(Cl)c1 ZINC000000858501 180462112 /nfs/dbraw/zinc/46/21/12/180462112.db2.gz WHQFNEZGZDDXNW-UHFFFAOYSA-N 0 0 242.105 4.265 40 0 BIABRN CC1(C)[C@H]2CC[C@]1(C)[C@H](c1ccc(O)cc1)C2 ZINC000000967184 168010906 /nfs/dbraw/zinc/01/09/06/168010906.db2.gz DUDPYRGZUMHGFQ-DUVNUKRYSA-N 0 0 230.351 4.322 40 0 BIABRN CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@@H]3C ZINC000000968464 168120898 /nfs/dbraw/zinc/12/08/98/168120898.db2.gz IRAQOCYXUMOFCW-ABHRYQDASA-N 0 0 204.357 4.415 40 0 BIABRN C[C@H]1[C@H]2C[C@H](C[C@@H]2c2ccccc2O)C1(C)C ZINC000000975899 383886381 /nfs/dbraw/zinc/88/63/81/383886381.db2.gz RJZHQMOKFMOSQY-OIMNJJJWSA-N 0 0 230.351 4.178 40 0 BIABRN CC1=Nc2ccc3c(c2C1(C)C)N=C(C)C3(C)C ZINC000000983311 168137863 /nfs/dbraw/zinc/13/78/63/168137863.db2.gz MQGVMJNKQKNAAA-UHFFFAOYSA-N 0 0 240.350 4.454 40 0 BIABRN C1C2([C@@H]3CCCC[C@@H]32)C12[C@@H]1CCCC[C@@H]12 ZINC000001058184 188273408 /nfs/dbraw/zinc/27/34/08/188273408.db2.gz MYPLXQOKAVQVOZ-GPSXFKRZSA-N 0 0 202.341 4.003 40 0 BIABRN CC1=CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C ZINC000001081299 168122423 /nfs/dbraw/zinc/12/24/23/168122423.db2.gz IRAQOCYXUMOFCW-RGCMKSIDSA-N 0 0 204.357 4.415 40 0 BIABRN CCn1ccc(C(C)C)c1-c1ccccc1 ZINC000001085037 190970815 /nfs/dbraw/zinc/97/08/15/190970815.db2.gz SOOQYEUSGIYCDU-UHFFFAOYSA-N 0 0 213.324 4.298 40 0 BIABRN CCC[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21 ZINC000001233749 346199058 /nfs/dbraw/zinc/19/90/58/346199058.db2.gz OBNQXLKCOCUQDR-QXSJWSMHSA-N 0 0 234.383 4.471 40 0 BIABRN CC(C)[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21 ZINC000001233750 167518660 /nfs/dbraw/zinc/51/86/60/167518660.db2.gz WUODFZJMRMJWIS-XUWVNRHRSA-N 0 0 234.383 4.327 40 0 BIABRN CC1(C)[C@H]2CC[C@]1(C)[C@H](Nc1ccccc1)C2 ZINC000001240811 168010875 /nfs/dbraw/zinc/01/08/75/168010875.db2.gz GQQDHADMSIWBFT-JGGQBBKZSA-N 0 0 229.367 4.313 40 0 BIABRN CCc1cc2cc(C)cc(C)c2nc1Cl ZINC000001360951 171776130 /nfs/dbraw/zinc/77/61/30/171776130.db2.gz INQIOVBUHXYDQE-UHFFFAOYSA-N 0 0 219.715 4.067 40 0 BIABRN F/C(=C(\F)c1ccccc1)c1ccccc1 ZINC000001420521 180876356 /nfs/dbraw/zinc/87/63/56/180876356.db2.gz VIWUJKBBJRFTMC-YPKPFQOOSA-N 0 0 216.230 4.451 40 0 BIABRN F/C(=C(/F)c1ccccc1)c1ccccc1 ZINC000001420522 386639111 /nfs/dbraw/zinc/63/91/11/386639111.db2.gz VIWUJKBBJRFTMC-BUHFOSPRSA-N 0 0 216.230 4.451 40 0 BIABRN Cc1cc(C)c(C2CCCCC2)c(O)c1 ZINC000001482016 177855506 /nfs/dbraw/zinc/85/55/06/177855506.db2.gz ZEEKNRMEDJKDMO-UHFFFAOYSA-N 0 0 204.313 4.057 40 0 in-man BIABRN c1ccc2c3c(ccc2c1)[nH]c1c3CCCC1 ZINC000001512655 383902153 /nfs/dbraw/zinc/90/21/53/383902153.db2.gz FBIYLCTWYARPHI-UHFFFAOYSA-N 0 0 221.303 4.200 40 0 BIABRN Cc1cc2cc(-c3ccccc3)[nH]c2c(C)c1 ZINC000001516814 342702475 /nfs/dbraw/zinc/70/24/75/342702475.db2.gz BPIMTZKFJYRKCW-UHFFFAOYSA-N 0 0 221.303 4.452 40 0 BIABRN Cc1ccc(C)c2[nH]c(-c3ccccc3)cc21 ZINC000001516910 342702474 /nfs/dbraw/zinc/70/24/74/342702474.db2.gz JJWWQVJBQRMECC-UHFFFAOYSA-N 0 0 221.303 4.452 40 0 BIABRN Clc1cccc2cc(-c3ccccc3)[nH]c21 ZINC000001517160 363065211 /nfs/dbraw/zinc/06/52/11/363065211.db2.gz KJCITCNQWWFFQM-UHFFFAOYSA-N 0 0 227.694 4.488 40 0 BIABRN CCc1ccc2[nH]c(-c3ccccc3)cc2c1 ZINC000001518072 188245257 /nfs/dbraw/zinc/24/52/57/188245257.db2.gz CTMJGKIBWKSOCV-UHFFFAOYSA-N 0 0 221.303 4.397 40 0 BIABRN Fc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1 ZINC000001518212 180957228 /nfs/dbraw/zinc/95/72/28/180957228.db2.gz ROTWOQCTFKUDEK-UHFFFAOYSA-N 0 0 229.229 4.113 40 0 BIABRN Cc1cccc2cc(-c3ccccc3)[nH]c21 ZINC000001518909 179225900 /nfs/dbraw/zinc/22/59/00/179225900.db2.gz APHLLJOCDFBTGO-UHFFFAOYSA-N 0 0 207.276 4.143 40 0 BIABRN Cc1ccccc1-c1cc2ccccc2[nH]1 ZINC000001519022 179235649 /nfs/dbraw/zinc/23/56/49/179235649.db2.gz SUNOPHTUNNAFGB-UHFFFAOYSA-N 0 0 207.276 4.143 40 0 BIABRN Cc1cccc(-c2cc3ccccc3[nH]2)c1 ZINC000001519023 178993304 /nfs/dbraw/zinc/99/33/04/178993304.db2.gz FDMNCWSEDSYGND-UHFFFAOYSA-N 0 0 207.276 4.143 40 0 BIABRN CC(C)=CCC/C(C)=C/Cc1cc(O)ccc1O ZINC000001531959 352172182 /nfs/dbraw/zinc/17/21/82/352172182.db2.gz ZSCRTFONTNMQBL-NTUHNPAUSA-N 0 0 246.350 4.333 40 0 in-man BIABRN Cc1cc(C)c(CC(=O)c2ccccc2)c(C)c1 ZINC000001555264 383905421 /nfs/dbraw/zinc/90/54/21/383905421.db2.gz YHGIBJZESOLKPH-UHFFFAOYSA-N 0 0 238.330 4.037 40 0 BIABRN CC(=O)c1ccc2c(c1)sc1ccccc12 ZINC000001555502 383904803 /nfs/dbraw/zinc/90/48/03/383904803.db2.gz OYNXXWUYUGWMGP-UHFFFAOYSA-N 0 0 226.300 4.257 40 0 BIABRN CC(=O)c1ccc([C@H]2C[C@@H]2c2ccccc2)cc1 ZINC000001556157 187409161 /nfs/dbraw/zinc/40/91/61/187409161.db2.gz RGLSLMAODDWWGI-IAGOWNOFSA-N 0 0 236.314 4.160 40 0 BIABRN Cc1ccc(OC/C=C/c2ccccc2)cc1 ZINC000001556267 383905311 /nfs/dbraw/zinc/90/53/11/383905311.db2.gz XUFCFCRCYPEQDF-VMPITWQZSA-N 0 0 224.303 4.087 40 0 BIABRN Cc1cc(C)cc(OC/C=C/c2ccccc2)c1 ZINC000001556278 342702804 /nfs/dbraw/zinc/70/28/04/342702804.db2.gz ULRPLXHFYLEEAX-RMKNXTFCSA-N 0 0 238.330 4.396 40 0 BIABRN Cc1ccc(OC/C=C/c2cccc(C)c2)cc1 ZINC000001556280 383904423 /nfs/dbraw/zinc/90/44/23/383904423.db2.gz IPSDSSNTWQMSFX-QPJJXVBHSA-N 0 0 238.330 4.396 40 0 BIABRN CC(C)=C1CCC(C)=C[C@@H]1c1c(O)cccc1O ZINC000001556788 168131581 /nfs/dbraw/zinc/13/15/81/168131581.db2.gz RODXZXIPDTVWJY-ZDUSSCGKSA-N 0 0 244.334 4.258 40 0 BIABRN C(/C=C/c1ccccc1)=C1SCCCS1 ZINC000001558212 166225274 /nfs/dbraw/zinc/22/52/74/166225274.db2.gz OSTIIRQAHQIHNO-XBXARRHUSA-N 0 0 234.389 4.411 40 0 BIABRN CCCC[C@@H](CC)C/C=C(\C)OC(C)=O ZINC000001562434 342703213 /nfs/dbraw/zinc/70/32/13/342703213.db2.gz AWJAMHMDEHFHNX-YGNAEDSMSA-N 0 0 212.333 4.060 40 0 BIABRN CCCC[C@@H](CC)C/C=C(/C)OC(C)=O ZINC000001562435 342703128 /nfs/dbraw/zinc/70/31/28/342703128.db2.gz AWJAMHMDEHFHNX-PRWOLLLXSA-N 0 0 212.333 4.060 40 0 BIABRN CCCC[C@H](CC)C/C=C(\C)OC(C)=O ZINC000001562436 168996720 /nfs/dbraw/zinc/99/67/20/168996720.db2.gz AWJAMHMDEHFHNX-STRFDMGBSA-N 0 0 212.333 4.060 40 0 BIABRN CCCC[C@H](CC)C/C=C(/C)OC(C)=O ZINC000001562437 342703119 /nfs/dbraw/zinc/70/31/19/342703119.db2.gz AWJAMHMDEHFHNX-FUWURINLSA-N 0 0 212.333 4.060 40 0 BIABRN CC1=CC[C@H]2[C@]3(C(C)C)CC[C@@]2(C)C[C@H]13 ZINC000001564962 168120239 /nfs/dbraw/zinc/12/02/39/168120239.db2.gz DDCJLJFWJSAFEV-KBXIAJHMSA-N 0 0 204.357 4.415 40 0 BIABRN c1ccc2c(c1)Nc1ccccc1[C@@H]1C[C@@H]21 ZINC000001566277 183451273 /nfs/dbraw/zinc/45/12/73/183451273.db2.gz FGIQVRDFRKFMLB-STQMWFEESA-N 0 0 207.276 4.015 40 0 BIABRN c1ccc2c(c1)Nc1ccccc1[C@H]1C[C@H]21 ZINC000001566280 183450971 /nfs/dbraw/zinc/45/09/71/183450971.db2.gz FGIQVRDFRKFMLB-CHWSQXEVSA-N 0 0 207.276 4.015 40 0 BIABRN CCC[C@@H](OC(=O)CC)c1ccc(Cl)cc1 ZINC000001566539 383905400 /nfs/dbraw/zinc/90/54/00/383905400.db2.gz IUDSOPQUQXCOGA-GFCCVEGCSA-N 0 0 240.730 4.134 40 0 BIABRN CCCCC1(CC)COC(C)(CCC)OC1 ZINC000001566569 342703447 /nfs/dbraw/zinc/70/34/47/342703447.db2.gz LEHBTNZVURGGBF-UHFFFAOYSA-N 0 0 228.376 4.136 40 0 BIABRN O=C(CCCC1CCCCC1)OC1CCCC1 ZINC000001566574 342703407 /nfs/dbraw/zinc/70/34/07/342703407.db2.gz IKWKABHFKRBPOZ-UHFFFAOYSA-N 0 0 238.371 4.223 40 0 BIABRN CCCCC1(CC)COC2(CCCCC2)OC1 ZINC000001566575 342703474 /nfs/dbraw/zinc/70/34/74/342703474.db2.gz MQMJSIDAUWCUJP-UHFFFAOYSA-N 0 0 240.387 4.280 40 0 BIABRN CC(C)OC(=O)CCCCCC1CCCCC1 ZINC000001566576 167154186 /nfs/dbraw/zinc/15/41/86/167154186.db2.gz PQISHKNEBVDERB-UHFFFAOYSA-N 0 0 240.387 4.469 40 0 BIABRN CCCOC(=O)CCCCCC1CCCCC1 ZINC000001566577 169298173 /nfs/dbraw/zinc/29/81/73/169298173.db2.gz NLMCOVQIBUWMNC-UHFFFAOYSA-N 0 0 240.387 4.470 40 0 BIABRN CCCCC1(CC)COC(c2ccccc2)OC1 ZINC000001566580 342703414 /nfs/dbraw/zinc/70/34/14/342703414.db2.gz VCDFNUIIOYASPX-UHFFFAOYSA-N 0 0 248.366 4.319 40 0 BIABRN COc1ccc2c(c1)ncc(C1CCCC1)c2C ZINC000001566864 175203412 /nfs/dbraw/zinc/20/34/12/175203412.db2.gz ACDRFAUBBFRORF-UHFFFAOYSA-N 0 0 241.334 4.209 40 0 BIABRN c1ccc2c(c1)Cc1ccc3ccccc3c1-2 ZINC000001570221 387456224 /nfs/dbraw/zinc/45/62/24/387456224.db2.gz FRIJWEQBTIZQMD-UHFFFAOYSA-N 0 0 216.283 4.411 40 0 in-vitro BIABRN CCCC[C@H](CC)OC(=O)c1cccc(C)c1 ZINC000001570924 169000684 /nfs/dbraw/zinc/00/06/84/169000684.db2.gz GMQQZPGPTGMTCR-AWEZNQCLSA-N 0 0 234.339 4.121 40 0 BIABRN CCCCCOC(=O)c1ccc(C(C)C)cc1 ZINC000001570925 342703764 /nfs/dbraw/zinc/70/37/64/342703764.db2.gz LHPAFLZJGLAMFD-UHFFFAOYSA-N 0 0 234.339 4.157 40 0 BIABRN CC(C)CCOC(=O)c1ccc(C(C)C)cc1 ZINC000001570926 166872860 /nfs/dbraw/zinc/87/28/60/166872860.db2.gz CWHGLUSAELHATO-UHFFFAOYSA-N 0 0 234.339 4.013 40 0 BIABRN CC(C)c1ccc(C(=O)OC2CCCCC2)cc1 ZINC000001570929 342703721 /nfs/dbraw/zinc/70/37/21/342703721.db2.gz UBFDTSRRVIOENL-UHFFFAOYSA-N 0 0 246.350 4.300 40 0 BIABRN CCC(CC)COC(=O)c1ccc(C(C)C)cc1 ZINC000001570930 168366242 /nfs/dbraw/zinc/36/62/42/168366242.db2.gz 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CC[C@H](c1ccc(C)o1)c1cc(C)ccc1O ZINC000005468975 342764442 /nfs/dbraw/zinc/76/44/42/342764442.db2.gz ROIGLSDWYGFXKW-LBPRGKRZSA-N 0 0 230.307 4.144 40 0 BIABRN CCc1nc2cc3nc(CC)sc3cc2s1 ZINC000005508727 172012098 /nfs/dbraw/zinc/01/20/98/172012098.db2.gz NIHZZVXMJSAHRN-UHFFFAOYSA-N 0 0 248.376 4.031 40 0 BIABRN CCCCC(=O)OC/C=C(/C)CCC=C(C)C ZINC000005510222 342765107 /nfs/dbraw/zinc/76/51/07/342765107.db2.gz CVSWGLSBJFKWMW-KAMYIIQDSA-N 0 0 238.371 4.413 40 0 endogenous,in-man BIABRN CCCCCCOC(=O)[C@@H](CC)CCCC ZINC000005511824 342765250 /nfs/dbraw/zinc/76/52/50/342765250.db2.gz HGJAQCVKJLUCKW-ZDUSSCGKSA-N 0 0 228.376 4.326 40 0 BIABRN C[C@@]12CCc3ccccc3C1=Nc1ccccc12 ZINC000005519249 176549949 /nfs/dbraw/zinc/54/99/49/176549949.db2.gz WFIZSUJJRAIXMS-KRWDZBQOSA-N 0 0 233.314 4.025 40 0 BIABRN CCCCCC(=O)O[C@@H](CC)CCCC ZINC000005523813 168642804 /nfs/dbraw/zinc/64/28/04/168642804.db2.gz KDHWURFMXQEFPK-LBPRGKRZSA-N 0 0 214.349 4.079 40 0 BIABRN CC1(C)Cc2ccccc2/C1=C/c1ccccn1 ZINC000005549415 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ZINC000015442345 357338682 /nfs/dbraw/zinc/33/86/82/357338682.db2.gz OABCAEKFJVLYTI-UHFFFAOYSA-N 0 0 226.650 4.260 40 0 BIABRN Fc1cccc(-c2cnc3ccccc3c2)c1 ZINC000015443417 180994270 /nfs/dbraw/zinc/99/42/70/180994270.db2.gz RAKYXNSYSMCBHQ-UHFFFAOYSA-N 0 0 223.250 4.041 40 0 BIABRN COc1ccc2cc(-c3ccc(N)cc3)ccc2c1 ZINC000015443420 175223626 /nfs/dbraw/zinc/22/36/26/175223626.db2.gz VQWGXSRIAFDIBE-UHFFFAOYSA-N 0 0 249.313 4.098 40 0 BIABRN CC(C)(C)C1CCC(Cc2ccncc2)CC1 ZINC000015782008 355867792 /nfs/dbraw/zinc/86/77/92/355867792.db2.gz VZCDLDGIWFGGGW-UHFFFAOYSA-N 0 0 231.383 4.477 40 0 BIABRN c1ccc(-c2ccc(-c3ccncc3)cc2)cc1 ZINC000016123618 183379743 /nfs/dbraw/zinc/37/97/43/183379743.db2.gz HJWMXGICVAFMLG-UHFFFAOYSA-N 0 0 231.298 4.416 40 0 BIABRN C=Cc1ccc2c(c1)c1ccccc1n2CC ZINC000016162850 342907573 /nfs/dbraw/zinc/90/75/73/342907573.db2.gz RTLBWDBZMKHPPN-UHFFFAOYSA-N 0 0 221.303 4.457 40 0 BIABRN Cc1c2ccccc2sc1-c1cscn1 ZINC000016266685 342908640 /nfs/dbraw/zinc/90/86/40/342908640.db2.gz SKQURCNMUYPWIC-UHFFFAOYSA-N 0 0 231.345 4.333 40 0 BIABRN C=Cn1c(C)c(C)cc1[C@@H](C)c1cc(C)c(C)[nH]1 ZINC000016266784 188107266 /nfs/dbraw/zinc/10/72/66/188107266.db2.gz XCHPTBAFJIGZKK-LBPRGKRZSA-N 0 0 242.366 4.302 40 0 BIABRN C=Cn1c(C)c(C)cc1[C@H](C)c1cc(C)c(C)[nH]1 ZINC000016266788 188107435 /nfs/dbraw/zinc/10/74/35/188107435.db2.gz XCHPTBAFJIGZKK-GFCCVEGCSA-N 0 0 242.366 4.302 40 0 BIABRN CC(C)(C)CC(C)(C)NC(=O)Nc1ccccc1 ZINC000016322828 342909719 /nfs/dbraw/zinc/90/97/19/342909719.db2.gz NRVNNVIUQDDVEY-UHFFFAOYSA-N 0 0 248.370 4.023 40 0 BIABRN c1coc(-c2ccc(-c3ccco3)s2)c1 ZINC000016430305 347189678 /nfs/dbraw/zinc/18/96/78/347189678.db2.gz YTVIBEGICXWLGM-UHFFFAOYSA-N 0 0 216.261 4.268 40 0 BIABRN FC(F)(F)c1ccccc1-c1cccs1 ZINC000016450638 384213728 /nfs/dbraw/zinc/21/37/28/384213728.db2.gz NVBHGLPPUFLZJE-UHFFFAOYSA-N 0 0 228.238 4.434 40 0 BIABRN O=C(Nc1ccccc1)OC1CCCCCCC1 ZINC000016489689 182377417 /nfs/dbraw/zinc/37/74/17/182377417.db2.gz VDCMKVOEFAUXAK-UHFFFAOYSA-N 0 0 247.338 4.348 40 0 BIABRN c1c2ccccc2oc1-c1cnc2ccccc2n1 ZINC000016525746 384460284 /nfs/dbraw/zinc/46/02/84/384460284.db2.gz VWCZNJVJXRSRQD-UHFFFAOYSA-N 0 0 246.269 4.043 40 0 BIABRN COc1cccc2c1Nc1ccccc1C2(C)C ZINC000016605556 175304162 /nfs/dbraw/zinc/30/41/62/175304162.db2.gz ZNOQJUUQBHQARO-UHFFFAOYSA-N 0 0 239.318 4.078 40 0 BIABRN CC[C@@H](C)CC(C)(C)c1ccc(O)cc1 ZINC000016610155 342913667 /nfs/dbraw/zinc/91/36/67/342913667.db2.gz NLYOCNJZTAZOEY-LLVKDONJSA-N 0 0 206.329 4.106 40 0 BIABRN CC[C@H](C)CC(C)(C)c1ccc(O)cc1 ZINC000016610157 171264031 /nfs/dbraw/zinc/26/40/31/171264031.db2.gz NLYOCNJZTAZOEY-NSHDSACASA-N 0 0 206.329 4.106 40 0 BIABRN CCCCCCNC(=O)Nc1ccc(C)cc1C ZINC000016637996 342913724 /nfs/dbraw/zinc/91/37/24/342913724.db2.gz RVZLWXSJKQARRQ-UHFFFAOYSA-N 0 0 248.370 4.005 40 0 BIABRN CCCCCCNC(=O)Nc1cccc(C)c1C ZINC000016638010 168664992 /nfs/dbraw/zinc/66/49/92/168664992.db2.gz GIBHKODCOFGKEY-UHFFFAOYSA-N 0 0 248.370 4.005 40 0 BIABRN CCCCSCC(=O)c1ccc(Cl)cc1 ZINC000016639382 387864855 /nfs/dbraw/zinc/86/48/55/387864855.db2.gz RLXBJJMGAVUYGO-UHFFFAOYSA-N 0 0 242.771 4.056 40 0 BIABRN CCCCCn1c(C)cc(=S)cc1C ZINC000016756344 168750575 /nfs/dbraw/zinc/75/05/75/168750575.db2.gz SDDAUDISGRBFGG-UHFFFAOYSA-N 0 0 209.358 4.025 40 0 BIABRN Clc1csc2cccc(Cl)c12 ZINC000016757480 180594026 /nfs/dbraw/zinc/59/40/26/180594026.db2.gz GDLPBYRHRAZTAK-UHFFFAOYSA-N 0 0 203.093 4.208 40 0 BIABRN C/C=C\C(=O)O[C@H](C)CC[C@H](CC)CCCC ZINC000016892666 384472564 /nfs/dbraw/zinc/47/25/64/384472564.db2.gz SCEAGJUTZZUFLO-MVUUYHCISA-N 0 0 240.387 4.491 40 0 BIABRN C/C=C\C(=O)O[C@H](C)CC[C@@H](CC)CCCC ZINC000016892668 219813845 /nfs/dbraw/zinc/81/38/45/219813845.db2.gz SCEAGJUTZZUFLO-CHOOUNKSSA-N 0 0 240.387 4.491 40 0 BIABRN CCOC(=O)/C(C)=C/C=C(\C)CCC=C(C)C ZINC000016911626 170181414 /nfs/dbraw/zinc/18/14/14/170181414.db2.gz HXSODUMDSWIBOR-IFQMDVHZSA-N 0 0 236.355 4.189 40 0 BIABRN O[C@@H](CCc1ccc(Cl)cc1)c1ccccc1 ZINC000016923707 183174777 /nfs/dbraw/zinc/17/47/77/183174777.db2.gz UTHFKEGAABJFEP-HNNXBMFYSA-N 0 0 246.737 4.006 40 0 BIABRN c1ccc(C2=N[C@@H](c3ccccc3)CC2)cc1 ZINC000016932112 183389287 /nfs/dbraw/zinc/38/92/87/183389287.db2.gz PKUTWPCFQQEADZ-OAHLLOKOSA-N 0 0 221.303 4.011 40 0 BIABRN Clc1ccc(-c2ccc3[nH]ccc3c2)cc1 ZINC000016947390 342917873 /nfs/dbraw/zinc/91/78/73/342917873.db2.gz WRCFPBZUXYWGPK-UHFFFAOYSA-N 0 0 227.694 4.488 40 0 BIABRN Clc1cccc(-c2ccc3[nH]ccc3c2)c1 ZINC000016947392 342917931 /nfs/dbraw/zinc/91/79/31/342917931.db2.gz FUONSKISNBOHTN-UHFFFAOYSA-N 0 0 227.694 4.488 40 0 BIABRN CC(C)(C)c1ccc(-c2ccc(C=O)cc2)cc1 ZINC000016947840 355882321 /nfs/dbraw/zinc/88/23/21/355882321.db2.gz UHHXWGURHVEIFB-UHFFFAOYSA-N 0 0 238.330 4.464 40 0 BIABRN CC(C)(C)c1ccc(-c2cccc(C=O)c2)cc1 ZINC000016947842 187587957 /nfs/dbraw/zinc/58/79/57/187587957.db2.gz LGCFXYBKJMFGJC-UHFFFAOYSA-N 0 0 238.330 4.464 40 0 BIABRN CC(=O)c1ccccc1-c1ccc(Cl)cc1 ZINC000016947931 166479830 /nfs/dbraw/zinc/47/98/30/166479830.db2.gz JMXLTGKPGGITEG-UHFFFAOYSA-N 0 0 230.694 4.210 40 0 BIABRN COc1ccc(C2=CCCCCCC2)cc1 ZINC000016954593 175085229 /nfs/dbraw/zinc/08/52/29/175085229.db2.gz ARPAWHNHIRNOOK-UHFFFAOYSA-N 0 0 216.324 4.433 40 0 BIABRN COc1cccc(C2=CCCCCCC2)c1 ZINC000016954595 175249175 /nfs/dbraw/zinc/24/91/75/175249175.db2.gz WFESVSNXBREZRF-UHFFFAOYSA-N 0 0 216.324 4.433 40 0 BIABRN C/C=C\COc1c(C)cc(C)cc1/C=C\C ZINC000017003588 342919182 /nfs/dbraw/zinc/91/91/82/342919182.db2.gz LSTGLRBHALRHEI-SFECMWDFSA-N 0 0 216.324 4.291 40 0 BIABRN C/C=C/COc1c(C)cc(C)cc1/C=C\C ZINC000017003591 188107065 /nfs/dbraw/zinc/10/70/65/188107065.db2.gz LSTGLRBHALRHEI-YMBWGVAGSA-N 0 0 216.324 4.291 40 0 BIABRN Clc1cccc(/C=C/COc2ccccc2)c1 ZINC000017005679 180589499 /nfs/dbraw/zinc/58/94/99/180589499.db2.gz CUFOLRVQQDUPKV-FNORWQNLSA-N 0 0 244.721 4.432 40 0 BIABRN Cc1ccc(/C=C/COc2ccc(C)cc2)cc1 ZINC000017005693 342919153 /nfs/dbraw/zinc/91/91/53/342919153.db2.gz VTBYRBZQRGRDBE-ONEGZZNKSA-N 0 0 238.330 4.396 40 0 BIABRN CCOc1ccccc1/C=C1/C=Nc2ccccc21 ZINC000017023424 342919412 /nfs/dbraw/zinc/91/94/12/342919412.db2.gz IREBAQXMBBRIFR-KAMYIIQDSA-N 0 0 249.313 4.342 40 0 BIABRN C(\c1cccs1)=C1/C=Nc2ccccc21 ZINC000017023429 342919357 /nfs/dbraw/zinc/91/93/57/342919357.db2.gz SAXUTZHDWGHXBA-NTMALXAHSA-N 0 0 211.289 4.005 40 0 BIABRN CCOc1ccc(/C=C2/C=Nc3ccccc32)cc1 ZINC000017023434 342919397 /nfs/dbraw/zinc/91/93/97/342919397.db2.gz YVZLCGZSTILDPD-KAMYIIQDSA-N 0 0 249.313 4.342 40 0 BIABRN CCOC(=O)/C(C)=C\C=C(\C)CCC=C(C)C ZINC000017023612 170182482 /nfs/dbraw/zinc/18/24/82/170182482.db2.gz HXSODUMDSWIBOR-WGYBXSNTSA-N 0 0 236.355 4.189 40 0 BIABRN CC(C)c1ccc(OC(=N)c2ccccc2)cc1 ZINC000017060105 342920006 /nfs/dbraw/zinc/92/00/06/342920006.db2.gz LOTJZKIXOSPMAR-UHFFFAOYSA-N 0 0 239.318 4.214 40 0 BIABRN O[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1C1CCCCC1 ZINC000017106120 183249423 /nfs/dbraw/zinc/24/94/23/183249423.db2.gz PEYQURPOCQODNT-FPCVCCKLSA-N 0 0 236.399 4.144 40 0 BIABRN C[C@@H](c1cccc(O)c1)[C@H](C)c1cccc(O)c1 ZINC000017108000 177037598 /nfs/dbraw/zinc/03/75/98/177037598.db2.gz NVDZTIMKHYWAEW-TXEJJXNPSA-N 0 0 242.318 4.005 40 0 BIABRN Oc1ccc(/C=C\c2ccc(Cl)cc2)cc1 ZINC000017145812 183265680 /nfs/dbraw/zinc/26/56/80/183265680.db2.gz MYQBBEYFTBZYRE-UPHRSURJSA-N 0 0 230.694 4.216 40 0 BIABRN CC/C(=C\c1ccc(Cl)c(Cl)c1)[N+](=O)[O-] ZINC000017284698 384486159 /nfs/dbraw/zinc/48/61/59/384486159.db2.gz IOAJWDUHRZDCAJ-VMPITWQZSA-N 0 0 246.093 4.021 40 0 BIABRN CC/C(=C\c1ccc(C(C)(C)C)cc1)[N+](=O)[O-] ZINC000017284712 384485736 /nfs/dbraw/zinc/48/57/36/384485736.db2.gz KPHAISJWZZJSQV-JLHYYAGUSA-N 0 0 233.311 4.012 40 0 BIABRN CCS/C(Cl)=C(/Cl)SCC ZINC000017285815 170625270 /nfs/dbraw/zinc/62/52/70/170625270.db2.gz QCKFNNDRLZVRNO-WAYWQWQTSA-N 0 0 217.186 4.097 40 0 BIABRN C/C(=C/C(C)C)[C@@H]1CCC(C)=C1CC[C@@H](C)O ZINC000017300433 168087052 /nfs/dbraw/zinc/08/70/52/168087052.db2.gz BPJQMTYSVLGTTB-LPIOIXHQSA-N 0 0 236.399 4.476 40 0 BIABRN C/C(=C/C(C)C)[C@H]1CCC(C)=C1CC[C@@H](C)O ZINC000017300435 168086763 /nfs/dbraw/zinc/08/67/63/168086763.db2.gz BPJQMTYSVLGTTB-YYKIQEHNSA-N 0 0 236.399 4.476 40 0 BIABRN CCCCOC(=N)N(CCCC)c1ccccc1 ZINC000017300609 342923148 /nfs/dbraw/zinc/92/31/48/342923148.db2.gz XOQLTAJYVBLFLC-UHFFFAOYSA-N 0 0 248.370 4.045 40 0 BIABRN Cl/C=C(/Cl)CSc1ccccc1 ZINC000017313234 342923599 /nfs/dbraw/zinc/92/35/99/342923599.db2.gz RVUOHKSINRNDNY-SOFGYWHQSA-N 0 0 219.136 4.098 40 0 BIABRN O[C@H](CCc1ccccc1)c1ccc(Cl)cc1 ZINC000017314505 183220456 /nfs/dbraw/zinc/22/04/56/183220456.db2.gz DBGJHSSLHOMBQQ-OAHLLOKOSA-N 0 0 246.737 4.006 40 0 BIABRN COc1ccccc1/C=C1/C=Cc2ccccc21 ZINC000017354999 175314742 /nfs/dbraw/zinc/31/47/42/175314742.db2.gz OBWYFXPPDTYSBV-OWBHPGMISA-N 0 0 234.298 4.263 40 0 BIABRN Cc1ccc([C@H](O)c2ccccc2Cl)c(C)c1 ZINC000017379643 188149070 /nfs/dbraw/zinc/14/90/70/188149070.db2.gz BOCMLVZHYOGLRN-HNNXBMFYSA-N 0 0 246.737 4.039 40 0 BIABRN O=C(Nc1ccccc1)O[C@H]1CC=CCCCC1 ZINC000017430117 182377320 /nfs/dbraw/zinc/37/73/20/182377320.db2.gz BUMNXLQIAHTLSM-AWEZNQCLSA-N 0 0 245.322 4.124 40 0 BIABRN c1ccc2c(c1)Nc1ccccc1[C@H]1C[C@@H]21 ZINC000017918043 384240570 /nfs/dbraw/zinc/24/05/70/384240570.db2.gz FGIQVRDFRKFMLB-BETUJISGSA-N 0 0 207.276 4.015 40 0 BIABRN c1ccc2c(c1)CCc1ccccc1N=N2 ZINC000018120631 384500673 /nfs/dbraw/zinc/50/06/73/384500673.db2.gz FKXNWSFIEGEDQM-UHFFFAOYSA-N 0 0 208.264 4.201 40 0 BIABRN CC1C[C@H](C(C)(C)C)C(=O)[C@H](C(C)(C)C)C1 ZINC000018142695 168191624 /nfs/dbraw/zinc/19/16/24/168191624.db2.gz LDPDMUPXRDWOPE-YOGCLGLASA-N 0 0 224.388 4.310 40 0 BIABRN O=C(Nc1ccccc1)O[C@@H]1CC=CCCCC1 ZINC000018175809 182377255 /nfs/dbraw/zinc/37/72/55/182377255.db2.gz BUMNXLQIAHTLSM-CQSZACIVSA-N 0 0 245.322 4.124 40 0 BIABRN COc1ccccc1C1=CCCCCCC1 ZINC000018272624 175320495 /nfs/dbraw/zinc/32/04/95/175320495.db2.gz XQKPIWPHBHSQEY-UHFFFAOYSA-N 0 0 216.324 4.433 40 0 BIABRN CCCCC[C@@H](C)N(N)[C@@H](C)CCCCC ZINC000019167497 168741416 /nfs/dbraw/zinc/74/14/16/168741416.db2.gz LFAWSNLCLAWVDE-OKILXGFUSA-N 0 0 228.424 4.100 40 0 BIABRN CCCCC[C@H](C)N(N)[C@@H](C)CCCCC ZINC000019167500 342942901 /nfs/dbraw/zinc/94/29/01/342942901.db2.gz LFAWSNLCLAWVDE-KBPBESRZSA-N 0 0 228.424 4.100 40 0 BIABRN CCCCC[C@@H](C)N(N)[C@H](C)CCCCC ZINC000019167503 342942919 /nfs/dbraw/zinc/94/29/19/342942919.db2.gz LFAWSNLCLAWVDE-ZIAGYGMSSA-N 0 0 228.424 4.100 40 0 BIABRN CCCCC[C@@H](C)NN[C@@H](C)CCCCC ZINC000019167519 342942923 /nfs/dbraw/zinc/94/29/23/342942923.db2.gz MDZLHCJCSRUVGL-OKILXGFUSA-N 0 0 228.424 4.018 40 0 BIABRN CCCCC[C@H](C)NN[C@@H](C)CCCCC ZINC000019167522 342943012 /nfs/dbraw/zinc/94/30/12/342943012.db2.gz MDZLHCJCSRUVGL-KBPBESRZSA-N 0 0 228.424 4.018 40 0 BIABRN CCCCC[C@@H](C)NN[C@H](C)CCCCC ZINC000019167524 342943006 /nfs/dbraw/zinc/94/30/06/342943006.db2.gz MDZLHCJCSRUVGL-ZIAGYGMSSA-N 0 0 228.424 4.018 40 0 BIABRN Cc1ccc(N[C@H]2CCCc3ccccc32)cc1 ZINC000019233068 178777847 /nfs/dbraw/zinc/77/78/47/178777847.db2.gz LFAMLJVLIKAENV-KRWDZBQOSA-N 0 0 237.346 4.485 40 0 BIABRN CC(C)c1cc2ccccc2nc1Cl ZINC000019721845 167579467 /nfs/dbraw/zinc/57/94/67/167579467.db2.gz CBICQVIAVZYAIA-UHFFFAOYSA-N 0 0 205.688 4.012 40 0 BIABRN Cc1cc2cccc(C(F)(F)F)c2nc1Cl ZINC000019721854 178297663 /nfs/dbraw/zinc/29/76/63/178297663.db2.gz ZHHRJCHOTKCNCO-UHFFFAOYSA-N 0 0 245.631 4.215 40 0 BIABRN CCCCCOc1ccccc1Br ZINC000019806509 353780461 /nfs/dbraw/zinc/78/04/61/353780461.db2.gz YSRFGWMXCZGDNQ-UHFFFAOYSA-N 0 0 243.144 4.018 40 0 BIABRN Clc1ccc(CSc2ccccc2)cn1 ZINC000019845468 342959803 /nfs/dbraw/zinc/95/98/03/342959803.db2.gz LDCJMNOYLQUVEL-UHFFFAOYSA-N 0 0 235.739 4.027 40 0 BIABRN Clc1ccc(CSCc2ccccc2)cn1 ZINC000019845471 342959822 /nfs/dbraw/zinc/95/98/22/342959822.db2.gz URJYNRQRCBILLP-UHFFFAOYSA-N 0 0 249.766 4.168 40 0 BIABRN Cc1ccc(SCc2ccc(Cl)nc2)cc1 ZINC000019845473 347363944 /nfs/dbraw/zinc/36/39/44/347363944.db2.gz LGYMLTBNWSXKDM-UHFFFAOYSA-N 0 0 249.766 4.336 40 0 BIABRN CC(=O)c1ccc(Oc2ccccc2Cl)cc1 ZINC000019871494 187553722 /nfs/dbraw/zinc/55/37/22/187553722.db2.gz KWDAQPLGCBVMSA-UHFFFAOYSA-N 0 0 246.693 4.335 40 0 BIABRN CCOc1ccccc1CNc1cccc(C)c1 ZINC000019877050 170593794 /nfs/dbraw/zinc/59/37/94/170593794.db2.gz WZZCWRYURWWJGQ-UHFFFAOYSA-N 0 0 241.334 4.006 40 0 BIABRN CC(C)c1ccc(NCc2cccs2)cc1 ZINC000019912346 342962788 /nfs/dbraw/zinc/96/27/88/342962788.db2.gz XRWJLVUOMSXKHP-UHFFFAOYSA-N 0 0 231.364 4.484 40 0 BIABRN CC(C)c1ccc(NCc2ccco2)cc1 ZINC000019912352 347517585 /nfs/dbraw/zinc/51/75/85/347517585.db2.gz MFVIWPOSNPUNBZ-UHFFFAOYSA-N 0 0 215.296 4.015 40 0 BIABRN Fc1ccc(NCc2ccc(Cl)cc2)cc1 ZINC000019941955 347381875 /nfs/dbraw/zinc/38/18/75/347381875.db2.gz PYPLTHRBFCMNSK-UHFFFAOYSA-N 0 0 235.689 4.091 40 0 BIABRN Cc1ccc(NCc2ccccc2Cl)cc1 ZINC000019964361 347329633 /nfs/dbraw/zinc/32/96/33/347329633.db2.gz NTGSVUKDKVWCDR-UHFFFAOYSA-N 0 0 231.726 4.261 40 0 BIABRN CCOc1ccccc1CNc1ccc(C)cc1 ZINC000019964369 170593967 /nfs/dbraw/zinc/59/39/67/170593967.db2.gz LZEVQIHSXMWOSX-UHFFFAOYSA-N 0 0 241.334 4.006 40 0 BIABRN CCOc1ccccc1CNc1ccccc1C ZINC000019964922 170593367 /nfs/dbraw/zinc/59/33/67/170593367.db2.gz ZNSPHPCSDUOWKF-UHFFFAOYSA-N 0 0 241.334 4.006 40 0 BIABRN CCOc1ccc(CNc2ccccc2C)cc1 ZINC000019964923 170546769 /nfs/dbraw/zinc/54/67/69/170546769.db2.gz DVBKZDNAOGVSST-UHFFFAOYSA-N 0 0 241.334 4.006 40 0 BIABRN CCCNc1ccc(Oc2ccccc2)cc1 ZINC000019990203 169294632 /nfs/dbraw/zinc/29/46/32/169294632.db2.gz NNJYGZDTXMYPNO-UHFFFAOYSA-N 0 0 227.307 4.301 40 0 BIABRN Cc1ccc(CNc2ccccc2Cl)cc1 ZINC000020019070 371218805 /nfs/dbraw/zinc/21/88/05/371218805.db2.gz YFTWRXCZRIAONE-UHFFFAOYSA-N 0 0 231.726 4.261 40 0 BIABRN Cc1ccccc1-c1nc2c(cccc2Cl)[nH]1 ZINC000020156642 179238173 /nfs/dbraw/zinc/23/81/73/179238173.db2.gz NGCAQJCTQKDECK-UHFFFAOYSA-N 0 0 242.709 4.192 40 0 BIABRN Cc1cccc(-c2nc3c(cccc3Cl)[nH]2)c1 ZINC000020156643 178996848 /nfs/dbraw/zinc/99/68/48/178996848.db2.gz JGZRQCJVHVDYLY-UHFFFAOYSA-N 0 0 242.709 4.192 40 0 BIABRN Cc1ccc(-c2nc3c(cccc3Cl)[nH]2)cc1 ZINC000020156644 178337334 /nfs/dbraw/zinc/33/73/34/178337334.db2.gz 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249.313 4.175 40 0 BIABRN CC(C)c1ccc(Oc2ccc(C=O)o2)cc1 ZINC000020274328 167610668 /nfs/dbraw/zinc/61/06/68/167610668.db2.gz OGWPQDINOXDPFK-UHFFFAOYSA-N 0 0 230.263 4.008 40 0 BIABRN CC(C)(C)c1ccc(Oc2ccc(C=O)o2)cc1 ZINC000020274330 187936555 /nfs/dbraw/zinc/93/65/55/187936555.db2.gz VJDYFXHMQOABIV-UHFFFAOYSA-N 0 0 244.290 4.182 40 0 BIABRN O=Cc1ccc(Oc2cccc3ccccc32)o1 ZINC000020274361 182869710 /nfs/dbraw/zinc/86/97/10/182869710.db2.gz GMOLLVJMSPNOJP-UHFFFAOYSA-N 0 0 238.242 4.038 40 0 BIABRN O=Cc1ccc(Oc2ccc3ccccc3c2)o1 ZINC000020274363 385454051 /nfs/dbraw/zinc/45/40/51/385454051.db2.gz YXJYNOIZGLPVND-UHFFFAOYSA-N 0 0 238.242 4.038 40 0 BIABRN Fc1ccccc1Nc1nc2ccccc2s1 ZINC000020303607 181013905 /nfs/dbraw/zinc/01/39/05/181013905.db2.gz BDMNPDKKYKQYFD-UHFFFAOYSA-N 0 0 244.294 4.179 40 0 BIABRN Fc1cccc(Nc2nc3ccccc3s2)c1 ZINC000020303612 181003180 /nfs/dbraw/zinc/00/31/80/181003180.db2.gz SUJBFNFBFWRXNM-UHFFFAOYSA-N 0 0 244.294 4.179 40 0 BIABRN Cc1ccccc1CNc1ccc(F)c(Cl)c1 ZINC000020310598 179285318 /nfs/dbraw/zinc/28/53/18/179285318.db2.gz HIIUSTSLOBXASR-UHFFFAOYSA-N 0 0 249.716 4.400 40 0 BIABRN Cc1ccc(C2=Cc3ccccc3NC=C2)cc1 ZINC000020366832 342984194 /nfs/dbraw/zinc/98/41/94/342984194.db2.gz ZYVRMMQPDPVROC-UHFFFAOYSA-N 0 0 233.314 4.475 40 0 BIABRN Fc1ccc(C2=Cc3ccccc3NC=C2)cc1 ZINC000020533655 342989733 /nfs/dbraw/zinc/98/97/33/342989733.db2.gz OKAZJIMTDYEQMK-UHFFFAOYSA-N 0 0 237.277 4.306 40 0 BIABRN CCCOc1ccc(CNc2ccccc2)cc1 ZINC000020553749 169319306 /nfs/dbraw/zinc/31/93/06/169319306.db2.gz DQEOWQFUQDRIAS-UHFFFAOYSA-N 0 0 241.334 4.088 40 0 BIABRN CCCNc1ccccc1Oc1ccccc1 ZINC000020554476 169294968 /nfs/dbraw/zinc/29/49/68/169294968.db2.gz WKFFAFXYFUWVNH-UHFFFAOYSA-N 0 0 227.307 4.301 40 0 BIABRN CC(C)CNc1ccc(OC(F)F)c(Cl)c1 ZINC000021008158 167016902 /nfs/dbraw/zinc/01/69/02/167016902.db2.gz BKHFPVDHHVGNIL-UHFFFAOYSA-N 0 0 249.688 4.009 40 0 BIABRN CC(C)c1ccc(NCc2ccccc2)cc1 ZINC000021012229 347518051 /nfs/dbraw/zinc/51/80/51/347518051.db2.gz QIVZRQIPXLIZCN-UHFFFAOYSA-N 0 0 225.335 4.422 40 0 BIABRN CCc1cccc(Oc2ccc(C(C)=O)cc2)c1 ZINC000021795077 388611786 /nfs/dbraw/zinc/61/17/86/388611786.db2.gz DANPTARLXLRDQD-UHFFFAOYSA-N 0 0 240.302 4.244 40 0 BIABRN CC(C)(C)c1ccc(NC2CCCC2)cc1 ZINC000021811814 343021742 /nfs/dbraw/zinc/02/17/42/343021742.db2.gz IZHIGQINZBPTRR-UHFFFAOYSA-N 0 0 217.356 4.339 40 0 BIABRN COc1ccc(Nc2ccc(C)cc2C)c(C)c1 ZINC000021992243 175156215 /nfs/dbraw/zinc/15/62/15/175156215.db2.gz ICYDPYVGYFLVFS-UHFFFAOYSA-N 0 0 241.334 4.364 40 0 BIABRN CCCCC(=O)c1ccc(C(C)(C)C)cc1 ZINC000021994168 168630372 /nfs/dbraw/zinc/63/03/72/168630372.db2.gz XINBIABLBICLAL-UHFFFAOYSA-N 0 0 218.340 4.357 40 0 BIABRN Clc1ccccc1Nc1ccccc1 ZINC000021995848 343032709 /nfs/dbraw/zinc/03/27/09/343032709.db2.gz CASDLXCHUTYPAO-UHFFFAOYSA-N 0 0 203.672 4.084 40 0 BIABRN CC1=CC(C)(C)Nc2ccc(C(C)C)cc21 ZINC000021997209 168093291 /nfs/dbraw/zinc/09/32/91/168093291.db2.gz YQUFLVWOPAIRRB-UHFFFAOYSA-N 0 0 215.340 4.417 40 0 BIABRN Fc1ccc(-n2ccc3cc(Cl)ccc32)cc1 ZINC000022010803 343034514 /nfs/dbraw/zinc/03/45/14/343034514.db2.gz JYEKQDWSLSXYTJ-UHFFFAOYSA-N 0 0 245.684 4.423 40 0 in-vitro BIABRN O=Cc1ccc(C2CCCCC2)c(Cl)c1 ZINC000022012334 182867958 /nfs/dbraw/zinc/86/79/58/182867958.db2.gz CPMNCPJGQAMUGN-UHFFFAOYSA-N 0 0 222.715 4.200 40 0 BIABRN c1ccc2c(c1)cccc2-c1ccc2c(c1)OCO2 ZINC000022015771 384722594 /nfs/dbraw/zinc/72/25/94/384722594.db2.gz VCUMUWMSRRJRGQ-UHFFFAOYSA-N 0 0 248.281 4.236 40 0 BIABRN c1c2ccncc2[nH]c1-c1ccc2ccccc2c1 ZINC000022015784 384723128 /nfs/dbraw/zinc/72/31/28/384723128.db2.gz BTADNDQVZGYPID-UHFFFAOYSA-N 0 0 244.297 4.383 40 0 BIABRN C=C/C=C/CCCCCC(=O)OCCCC ZINC000022115212 188109289 /nfs/dbraw/zinc/10/92/89/188109289.db2.gz IAJMFWMUVKHKLG-FNORWQNLSA-N 0 0 224.344 4.022 40 0 BIABRN Clc1ncc(-c2ccccc2)n1C1CCCC1 ZINC000022126193 180601814 /nfs/dbraw/zinc/60/18/14/180601814.db2.gz KRCTZVUGMWZHAC-UHFFFAOYSA-N 0 0 246.741 4.319 40 0 BIABRN CCCCCC(=O)c1ccc(C)cc1C ZINC000026479459 363145905 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323898671 /nfs/dbraw/zinc/89/86/71/323898671.db2.gz RWBNSWDHYPVIAQ-MYWXAZLQSA-N 0 0 228.335 4.250 40 0 BIABRN C[C@]12C=CCC[C@H](C[C@H](c3ccccc3)C1)O2 ZINC000536555952 323899121 /nfs/dbraw/zinc/89/91/21/323899121.db2.gz ONRINQLVTZBSMM-XHSDSOJGSA-N 0 0 228.335 4.058 40 0 BIABRN O=C1CCCC/C=C/C[C@@H](c2ccccc2)C1 ZINC000536558959 398041587 /nfs/dbraw/zinc/04/15/87/398041587.db2.gz KORJBGFOUIHKRT-FIMWJMCYSA-N 0 0 228.335 4.250 40 0 BIABRN O=C1CCCC/C=C/C[C@H](c2ccccc2)C1 ZINC000536558960 398041305 /nfs/dbraw/zinc/04/13/05/398041305.db2.gz KORJBGFOUIHKRT-IJJSQOHJSA-N 0 0 228.335 4.250 40 0 BIABRN CC(C)c1ccc2ccc(Cl)nc2c1 ZINC000575422071 387033237 /nfs/dbraw/zinc/03/32/37/387033237.db2.gz FKTUGWOVQMSCTH-UHFFFAOYSA-N 0 0 205.688 4.012 40 0 BIABRN Cc1c(C)c(Br)cc(C(C)C)c1C ZINC000575423160 387037139 /nfs/dbraw/zinc/03/71/39/387037139.db2.gz KRCCQFYFQNBBEG-UHFFFAOYSA-N 0 0 241.172 4.498 40 0 BIABRN CC(C)c1cccc2nc(Cl)ccc21 ZINC000575424248 387040349 /nfs/dbraw/zinc/04/03/49/387040349.db2.gz XSEOAPJVKRQYTI-UHFFFAOYSA-N 0 0 205.688 4.012 40 0 BIABRN FC(F)c1sccc1Oc1ccccc1 ZINC000575628824 387825577 /nfs/dbraw/zinc/82/55/77/387825577.db2.gz BAJTXELLBYSLBM-UHFFFAOYSA-N 0 0 226.247 4.478 40 0 BIABRN FC(F)c1c[nH]c2cc(Cl)cc(Cl)c21 ZINC000575628840 387825516 /nfs/dbraw/zinc/82/55/16/387825516.db2.gz COFHUEHLKNUYLV-UHFFFAOYSA-N 0 0 236.048 4.412 40 0 BIABRN FC(F)c1cc(Br)c(Cl)s1 ZINC000575628841 387827540 /nfs/dbraw/zinc/82/75/40/387827540.db2.gz CQYCPANNUWICFP-UHFFFAOYSA-N 0 0 247.491 4.102 40 0 BIABRN Fc1cc(-c2ccccc2)ccc1C(F)F ZINC000575628977 387827640 /nfs/dbraw/zinc/82/76/40/387827640.db2.gz HGUZUEPNRVZOIR-UHFFFAOYSA-N 0 0 222.209 4.430 40 0 BIABRN CC(C)(C)c1[nH]c2ccccc2c1C(F)F ZINC000575629124 387827289 /nfs/dbraw/zinc/82/72/89/387827289.db2.gz JWNVIFJCMHLKCP-UHFFFAOYSA-N 0 0 223.266 4.403 40 0 BIABRN Oc1ccc(-c2ccc(C(F)F)s2)c(F)c1 ZINC000575629260 386547355 /nfs/dbraw/zinc/54/73/55/386547355.db2.gz NSQKDQJCHREKCI-UHFFFAOYSA-N 0 0 244.237 4.197 40 0 BIABRN Cc1ccc2nc(Cl)c(C(F)F)cc2c1 ZINC000575629264 387827579 /nfs/dbraw/zinc/82/75/79/387827579.db2.gz OACGFWAWHIRACG-UHFFFAOYSA-N 0 0 227.641 4.134 40 0 BIABRN FC(F)c1cnc(-c2ccc(Cl)cc2)s1 ZINC000575629270 387827452 /nfs/dbraw/zinc/82/74/52/387827452.db2.gz OENYCWNNMJBAMN-UHFFFAOYSA-N 0 0 245.681 4.401 40 0 BIABRN FC(F)c1c2ccccc2[nH]c1-c1ccccn1 ZINC000575629297 387827400 /nfs/dbraw/zinc/82/74/00/387827400.db2.gz OXGVWUHBIUBQJL-UHFFFAOYSA-N 0 0 244.244 4.168 40 0 BIABRN FC(F)c1cc(Cl)sc1Br ZINC000575629343 387827443 /nfs/dbraw/zinc/82/74/43/387827443.db2.gz RHIWEXOAEQCMPI-UHFFFAOYSA-N 0 0 247.491 4.102 40 0 BIABRN Cc1cccc2cc(C(F)F)c(Cl)nc12 ZINC000575629362 387827521 /nfs/dbraw/zinc/82/75/21/387827521.db2.gz SMEQAAGYKDHNCL-UHFFFAOYSA-N 0 0 227.641 4.134 40 0 BIABRN C[C@@H]1CCC2=C1[C@@H]1[C@H](CC[C@@H]2C)C1(C)C ZINC000584577629 358092634 /nfs/dbraw/zinc/09/26/34/358092634.db2.gz NUQDPKOFUKFKFD-QPPBUOOMSA-N 0 0 204.357 4.415 40 0 BIABRN Cc1n[nH]cc1Sc1ccc(Cl)cc1 ZINC000602993595 398085752 /nfs/dbraw/zinc/08/57/52/398085752.db2.gz MFNXJIARDNCWAO-UHFFFAOYSA-N 0 0 224.716 4.129 40 0 BIABRN FCc1cc2c(Cl)cccc2nc1Cl ZINC000685936861 538759686 /nfs/dbraw/zinc/75/96/86/538759686.db2.gz AWEOQXMDHYEUTG-UHFFFAOYSA-N 0 0 230.069 4.011 40 0 BIABRN FCc1cc2ccc(Cl)cc2nc1Cl ZINC000685936911 538758652 /nfs/dbraw/zinc/75/86/52/538758652.db2.gz CJDAXGGPNPFHER-UHFFFAOYSA-N 0 0 230.069 4.011 40 0 BIABRN FC(F)c1cc2cccc(Cl)c2nc1Cl ZINC000685936980 538758334 /nfs/dbraw/zinc/75/83/34/538758334.db2.gz GRHGBMRYNIELRS-UHFFFAOYSA-N 0 0 248.059 4.479 40 0 BIABRN FC(F)c1cc2cc(Cl)ccc2nc1Cl ZINC000685936981 538759264 /nfs/dbraw/zinc/75/92/64/538759264.db2.gz GRSQUYMWFFBQRX-UHFFFAOYSA-N 0 0 248.059 4.479 40 0 BIABRN FCc1cc2cc(Cl)ccc2nc1Cl ZINC000685937060 538759382 /nfs/dbraw/zinc/75/93/82/538759382.db2.gz IFXWRTXVJDQRMK-UHFFFAOYSA-N 0 0 230.069 4.011 40 0 BIABRN FC(F)c1cc2ccc(Cl)cc2nc1Cl ZINC000685937071 538758304 /nfs/dbraw/zinc/75/83/04/538758304.db2.gz IOZMVVVQKKZOFD-UHFFFAOYSA-N 0 0 248.059 4.479 40 0 BIABRN FCc1cc2cccc(Cl)c2nc1Cl ZINC000685937312 538758445 /nfs/dbraw/zinc/75/84/45/538758445.db2.gz OPZKDCLFHLTOSJ-UHFFFAOYSA-N 0 0 230.069 4.011 40 0 BIABRN FC(F)c1cc2c(Cl)cccc2nc1Cl ZINC000685937360 538761100 /nfs/dbraw/zinc/76/11/00/538761100.db2.gz QNIRQQJXTOYTIT-UHFFFAOYSA-N 0 0 248.059 4.479 40 0 BIABRN Cc1ccc2[nH]c(C(C)C)c(C(C)C)c(=O)c2c1 ZINC000685938225 538764048 /nfs/dbraw/zinc/76/40/48/538764048.db2.gz GOSZMXFBZRWXTL-UHFFFAOYSA-N 0 0 243.350 4.083 40 0 BIABRN Cc1ccc2c(c1)[nH]c(C(C)C)c(C(C)C)c2=O ZINC000685938536 538766208 /nfs/dbraw/zinc/76/62/08/538766208.db2.gz NGMHJSTUMAVWRM-UHFFFAOYSA-N 0 0 243.350 4.083 40 0 BIABRN Cc1cccc2[nH]c(C(C)C)c(C(C)C)c(=O)c12 ZINC000685938561 538766517 /nfs/dbraw/zinc/76/65/17/538766517.db2.gz ONYRPWAERKUPFG-UHFFFAOYSA-N 0 0 243.350 4.083 40 0 BIABRN Cc1cccc2c1[nH]c(C(C)C)c(C(C)C)c2=O ZINC000685938699 538886269 /nfs/dbraw/zinc/88/62/69/538886269.db2.gz RRSPWMWEEPDRKP-UHFFFAOYSA-N 0 0 243.350 4.083 40 0 BIABRN CC1=CCC[C@H](C)C=C[C@@H](C(C)(C)O)CC1 ZINC000709941483 712234339 /nfs/dbraw/zinc/23/43/39/712234339.db2.gz ZVZPKUXZGROCDB-KBPBESRZSA-N 0 0 222.372 4.086 40 0 biogenic,in-vitro BIABRN CC1=CCC[C@@H](C)C=C[C@@H](C(C)(C)O)CC1 ZINC000709941484 712234148 /nfs/dbraw/zinc/23/41/48/712234148.db2.gz ZVZPKUXZGROCDB-KGLIPLIRSA-N 0 0 222.372 4.086 40 0 biogenic,in-vitro BIABRN CC1=CCC[C@H](C)C=C[C@H](C(C)(C)O)CC1 ZINC000709941485 712234517 /nfs/dbraw/zinc/23/45/17/712234517.db2.gz ZVZPKUXZGROCDB-UONOGXRCSA-N 0 0 222.372 4.086 40 0 biogenic,in-vitro BIABRN