smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(O)cc([C@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc(O)c(OC)c2)c1 ZINC000059588570 291070754 /nfs/dbraw/zinc/07/07/54/291070754.db2.gz RLPSCTFWRRFZRG-XNFNUYLZSA-N 0 0 358.390 3.190 1 0 biogenic,in-vitro FGAFRN Cc1noc(C)c1C(=O)O[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 ZINC000001361148 204001439 /nfs/dbraw/zinc/00/14/39/204001439.db2.gz WBQVNWUNEUMQFI-KRWDZBQOSA-N 0 0 360.385 3.387 3 0 FGAFRN COc1ccc(NC(=O)N2CCC[C@H]2C(=O)NCc2cccs2)cc1 ZINC000001379456 204002341 /nfs/dbraw/zinc/00/23/41/204002341.db2.gz ZWCSPPCKWQQDNY-INIZCTEOSA-N 0 0 359.451 3.069 3 0 FGAFRN O=c1c2ccccc2n2c(-c3ccccc3O)nnc2n1-c1ccccc1 ZINC000001642079 204015439 /nfs/dbraw/zinc/01/54/39/204015439.db2.gz LJEATZMVKVKOFJ-UHFFFAOYSA-N 0 0 354.369 3.406 1 0 FGAFRN Cn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc21 ZINC000004239108 204128564 /nfs/dbraw/zinc/12/85/64/204128564.db2.gz YGGAMXQJEBQTJY-UHFFFAOYSA-N 0 0 357.417 3.252 1 0 FGAFRN CCNc1ncc2nc(-c3ccccc3)c(=O)n(Cc3cccs3)c2n1 ZINC000004238750 204129133 /nfs/dbraw/zinc/12/91/33/204129133.db2.gz KZRBPBKODKQELP-UHFFFAOYSA-N 0 0 363.446 3.395 1 0 FGAFRN CCNC(=O)NC1(C(=O)N2CCC(Cc3ccccc3)CC2)CCCCC1 ZINC000004981852 204182550 /nfs/dbraw/zinc/18/25/50/204182550.db2.gz TUONUJGOSDJXOB-UHFFFAOYSA-N 0 0 371.525 3.490 3 0 FGAFRN CCCCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000005207170 204197458 /nfs/dbraw/zinc/19/74/58/204197458.db2.gz FXSBFPIWUAJKCX-LVYXFOGZSA-N 0 0 353.418 3.345 1 0 FGAFRN COc1cc(CN2Sc3ccccc3[S@@]2=O)cc(OC)c1OC ZINC000006483654 204249086 /nfs/dbraw/zinc/24/90/86/204249086.db2.gz QVJQHCYEYYVEMX-HSZRJFAPSA-N 0 0 351.449 3.258 1 0 FGAFRN COc1cc(CN2Sc3ccccc3[S@]2=O)cc(OC)c1OC ZINC000006483655 204250150 /nfs/dbraw/zinc/25/01/50/204250150.db2.gz QVJQHCYEYYVEMX-QHCPKHFHSA-N 0 0 351.449 3.258 1 0 FGAFRN C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1 ZINC000006806043 204272736 /nfs/dbraw/zinc/27/27/36/204272736.db2.gz RBYITTUWJZOCBJ-ARFHVFGLSA-N 0 0 373.526 3.240 1 0 FGAFRN COc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)C(CO)=C2 ZINC000013553833 204535430 /nfs/dbraw/zinc/53/54/30/204535430.db2.gz SPFZJDHKVIXCHT-IBGZPJMESA-N 0 0 358.390 3.230 1 0 FGAFRN O=C([C@@H]1C[C@H]1c1ccccc1)N1[C@H](C(=O)N2CCCO2)C[C@@H]2CCCC[C@@H]21 ZINC000013756508 204551788 /nfs/dbraw/zinc/55/17/88/204551788.db2.gz VKJIFNGYVOYFIA-KNJMJIDISA-N 0 0 368.477 3.114 1 0 FGAFRN C[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O ZINC000013814153 204554283 /nfs/dbraw/zinc/55/42/83/204554283.db2.gz DZCOYZZMNDSFMD-FZKQIMNGSA-N 0 0 367.380 3.034 3 0 FGAFRN O=C(c1ccc(F)cc1)N1CCN(CC[C@@H]2CCc3occc3C2=O)CC1 ZINC000028701613 204886386 /nfs/dbraw/zinc/88/63/86/204886386.db2.gz HLANNHHKCDMRJS-HNNXBMFYSA-N 0 0 370.424 3.012 1 0 FGAFRN CC(=O)c1cc2c(s1)[C@@H](NC(=O)c1ccccc1F)[C@H](O)C(C)(C)O2 ZINC000028770563 204888264 /nfs/dbraw/zinc/88/82/64/204888264.db2.gz HEYOBJXWAYFHRR-ZBFHGGJFSA-N 0 0 363.410 3.093 1 0 FGAFRN CNC(=S)Nc1ccc(OCC2N=NC(=S)N2c2ccccc2)cc1 ZINC000040431195 205070264 /nfs/dbraw/zinc/07/02/64/205070264.db2.gz HFEKBOWDZUJMEM-UHFFFAOYSA-N 0 0 371.491 3.051 1 0 FGAFRN Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c43)o2)c1 ZINC000040764441 205081729 /nfs/dbraw/zinc/08/17/29/205081729.db2.gz DOAJPLVYPQELON-UHFFFAOYSA-N 0 0 350.338 3.412 1 0 FGAFRN COc1cc2c(cc1O)C(=O)[C@@H]1c3cc(OC)c(OC)c(OC)c3CC[C@H]21 ZINC000040862361 205082646 /nfs/dbraw/zinc/08/26/46/205082646.db2.gz RATWHIYIFBMLOS-MGNBDDOMSA-N 0 0 370.401 3.437 1 0 FGAFRN COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)CC2=O ZINC000040933361 205085715 /nfs/dbraw/zinc/08/57/15/205085715.db2.gz YWTCVXNBNPVPFK-GFCCVEGCSA-N 0 0 358.390 3.448 1 0 FGAFRN O=C(C[C@H](C(=O)Nc1ccccc1)N1CCOCC1)c1ccc(Cl)cc1 ZINC000045365236 205121775 /nfs/dbraw/zinc/12/17/75/205121775.db2.gz GQGOVJBXGDMDQN-GOSISDBHSA-N 0 0 372.852 3.252 1 0 FGAFRN Nc1nc(O[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)nc2c1ncn2[C@@H]1CCCO1 ZINC000043129550 205101098 /nfs/dbraw/zinc/10/10/98/205101098.db2.gz QGZKDFNFCTXEHY-YJNKXOJESA-N 0 0 357.458 3.455 1 0 FGAFRN CCCN(CC(F)(F)F)C1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 ZINC000053006963 205189882 /nfs/dbraw/zinc/18/98/82/205189882.db2.gz XAYIQAIPEIDAEJ-CMPLNLGQSA-N 0 0 354.294 3.318 1 0 FGAFRN OCCN1CCN(C2=Nc3ccccc3CC=C2c2ccc(F)cc2)CC1 ZINC000053045757 205190776 /nfs/dbraw/zinc/19/07/76/205190776.db2.gz SXPBOUSSIQQBTK-UHFFFAOYSA-N 0 0 365.452 3.105 1 0 FGAFRN Nc1nc(N)c2c(n1)N[C@H](c1ccccc1)[C@@H]1CCc3ccccc3C1=N2 ZINC000053246995 205192333 /nfs/dbraw/zinc/19/23/33/205192333.db2.gz AECMDTLIMQWHQN-JKSUJKDBSA-N 0 0 356.433 3.491 1 0 FGAFRN COc1ccc(N2C(=O)[C@H]3CCCN3[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000057011027 205233693 /nfs/dbraw/zinc/23/36/93/205233693.db2.gz RQTDPQXSQZQYCA-XLIONFOSSA-N 0 0 368.433 3.222 3 0 FGAFRN COc1cccc2c(O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnc12 ZINC000072106039 205468155 /nfs/dbraw/zinc/46/81/55/205468155.db2.gz LACXQCASFRBULF-UHFFFAOYSA-N 0 0 352.434 3.235 1 0 FGAFRN COc1ccc(Cn2cc(C(=O)N(C)C)c(=O)c3c(F)ccc(F)c32)cc1 ZINC000096906844 205886157 /nfs/dbraw/zinc/88/61/57/205886157.db2.gz LDPQJJBFXMFVKO-UHFFFAOYSA-N 0 0 372.371 3.038 1 0 FGAFRN COc1cc(OC)c2c(c1)O[C@@H](c1cc(OC)c(O)c(OC)c1)CC2=O ZINC000098083394 205935267 /nfs/dbraw/zinc/93/52/67/205935267.db2.gz AVQDNAMMGLOZKM-CYBMUJFWSA-N 0 0 360.362 3.133 1 0 FGAFRN C[C@H](NC(=O)c1cnn2c1nc(C1CC1)cc2C(F)F)c1ccncc1 ZINC000102855063 205982830 /nfs/dbraw/zinc/98/28/30/205982830.db2.gz DBDUBCKWYJFUGG-JTQLQIEISA-N 0 0 357.364 3.349 1 0 FGAFRN COc1cc(OC)nc(N2C(=O)CS[C@@H]2c2c(F)cccc2Cl)n1 ZINC000169351452 206253522 /nfs/dbraw/zinc/25/35/22/206253522.db2.gz MZCVJPMLDSTTJA-CQSZACIVSA-N 0 0 369.805 3.065 1 0 FGAFRN CC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 ZINC000049793182 221027546 /nfs/dbraw/zinc/02/75/46/221027546.db2.gz AVJDSQQZGDSHKX-HNNXBMFYSA-N 0 0 361.438 3.215 1 0 FGAFRN O=C([O-])C[C@@H]1c2ccccc2[NH+]=C(N2CCOCC2)N1c1ccccc1 ZINC000100884558 132233347 /nfs/dbraw/zinc/23/33/47/132233347.db2.gz RTOYJUPHPSWMCQ-GOSISDBHSA-N 0 0 351.406 3.042 1 0 FGAFRN O=C1NCCCN1c1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1 ZINC000072107512 136141800 /nfs/dbraw/zinc/14/18/00/136141800.db2.gz KTLIHDIRSACIQO-UHFFFAOYSA-N 0 0 366.826 3.027 1 0 FGAFRN COc1c2occc2cc2c1O[C@@H]1COc3cc4c(cc3[C@H]1C2=O)OCO4 ZINC000003978999 291070143 /nfs/dbraw/zinc/07/01/43/291070143.db2.gz RZZBXVGBWLOHHV-HZPDHXFCSA-N 0 0 366.325 3.290 1 0 biogenic,in-vitro FGAFRN COc1ccc(C2Oc3cc(OC)c(OC)cc3[C@@H](O)C2=O)cc1OC ZINC000103579968 291072493 /nfs/dbraw/zinc/07/24/93/291072493.db2.gz JRYNOEBZHZTPOT-QGZVFWFLSA-N 0 0 360.362 3.074 1 0 biogenic,in-vitro FGAFRN CCCS(=O)(=O)N1CCC(C(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000001336770 203999531 /nfs/dbraw/zinc/99/95/31/203999531.db2.gz WBBOPZVZERIPRE-UHFFFAOYSA-N 0 0 363.401 3.340 3 0 FGAFRN CCOC(=O)c1ncn2c1Cc1cnc(C3CC3)nc1-c1cc(F)ccc1-2 ZINC000001486036 204009929 /nfs/dbraw/zinc/00/99/29/204009929.db2.gz DIAFBFSXYSSZKC-UHFFFAOYSA-N 0 0 364.380 3.427 1 0 FGAFRN O=C(c1ccc2c(c1)NC(=O)[C@@H](N1CCCCC1)S2)N1CCCCC1 ZINC000003006206 204072755 /nfs/dbraw/zinc/07/27/55/204072755.db2.gz BCYIWCQGPMSHCU-IBGZPJMESA-N 0 0 359.495 3.169 1 0 FGAFRN O=C(Nc1cccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1ccccc1 ZINC000004018919 204118696 /nfs/dbraw/zinc/11/86/96/204118696.db2.gz LPQKOVDADYNDOZ-FDCRZUCXSA-N 0 0 360.413 3.474 1 0 FGAFRN Cc1c(C(=O)NC[C@@H]2CCCO2)oc2ccc3c(c12)C(=O)CC(C)(C)O3 ZINC000004101742 204120735 /nfs/dbraw/zinc/12/07/35/204120735.db2.gz YFHMPUFRVPAYFT-LBPRGKRZSA-N 0 0 357.406 3.394 3 0 FGAFRN CCO[C@@H]1[C@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@@H]1COC2(CCCCC2)O1 ZINC000004141153 204122909 /nfs/dbraw/zinc/12/29/09/204122909.db2.gz XGPPFGCXWBDLEJ-TXTZMMAHSA-N 0 0 368.470 3.268 1 0 FGAFRN COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(C)c3n2)cc1 ZINC000004238264 204128538 /nfs/dbraw/zinc/12/85/38/204128538.db2.gz DXMGQQFFMULWAO-UHFFFAOYSA-N 0 0 366.402 3.253 1 0 FGAFRN Cc1nn(-c2ccccc2)c2ncc(C(=O)NC[C@@H]3CCCO3)c(Cl)c12 ZINC000004941109 204178469 /nfs/dbraw/zinc/17/84/69/204178469.db2.gz JNDKRQJUBSEHLP-AWEZNQCLSA-N 0 0 370.840 3.291 1 0 FGAFRN COC(=O)c1cc2oc(C)cc2n1CC(=O)Cc1ccc(OC)cc1OC ZINC000005084538 204190211 /nfs/dbraw/zinc/19/02/11/204190211.db2.gz DTQFVVVXJMRFJV-UHFFFAOYSA-N 0 0 371.389 3.158 1 0 FGAFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](O)CC2 ZINC000005845249 204226550 /nfs/dbraw/zinc/22/65/50/204226550.db2.gz JHFPQOLAHRTDAC-AWEZNQCLSA-N 0 0 374.458 3.441 1 0 FGAFRN CCc1c(=O)[nH]c(=O)n(CC[C@@H]2C=CCC2)c1C(=O)c1cc(C)cc(C)c1 ZINC000006425240 204247898 /nfs/dbraw/zinc/24/78/98/204247898.db2.gz HLEGFMMPJFQDLU-MRXNPFEDSA-N 0 0 366.461 3.303 1 0 FGAFRN COc1ccc(NC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1 ZINC000006577305 204254917 /nfs/dbraw/zinc/25/49/17/204254917.db2.gz OGQMMDLBUHSAHH-UHFFFAOYSA-N 0 0 373.434 3.017 3 0 aggregator FGAFRN CCC(=O)N1c2ccc(S(=O)(=O)N[C@H]3CCCC[C@@H]3C)cc2C[C@@H]1C ZINC000006730196 204263796 /nfs/dbraw/zinc/26/37/96/204263796.db2.gz LGIGEQRVHXOBOR-ZQIUZPCESA-N 0 0 364.511 3.231 1 0 FGAFRN CCCCN(C1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(Cl)cc1 ZINC000006803591 204271881 /nfs/dbraw/zinc/27/18/81/204271881.db2.gz XYFVLRWGIMTWFQ-KGLIPLIRSA-N 0 0 358.916 3.215 1 0 FGAFRN O=C(NCCc1ccccc1Cl)c1ccc2c(c1)nc1n2CCOC1 ZINC000008614432 204337517 /nfs/dbraw/zinc/33/75/17/204337517.db2.gz ZPUANVCROPCVAG-UHFFFAOYSA-N 0 0 355.825 3.192 1 0 FGAFRN C[C@H]1/C=C\CC(=O)NCc2cccc(c2)CNC(=O)N[C@H]1c1ccccc1 ZINC000008860534 204347861 /nfs/dbraw/zinc/34/78/61/204347861.db2.gz KSBGAXIOHACUNA-ANGQXFPJSA-N 0 0 363.461 3.439 1 0 FGAFRN CN(C)c1ccccc1C[S@](=O)c1nc2c(n1-c1ccccn1)CCC2 ZINC000013746059 204552412 /nfs/dbraw/zinc/55/24/12/204552412.db2.gz JJZPVGHKJMJYRQ-AREMUKBSSA-N 0 0 366.490 3.130 1 0 FGAFRN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccsc2)C2=C(CCCC2=O)N1 ZINC000019901265 204712472 /nfs/dbraw/zinc/71/24/72/204712472.db2.gz DHMPJIFRFGHPSP-QGZVFWFLSA-N 0 0 358.463 3.415 1 0 FGAFRN O=C1c2ccccc2[C@@](O)(c2ccc(F)cc2)C2=NC3(CCCC3)CN21 ZINC000027077667 204858587 /nfs/dbraw/zinc/85/85/87/204858587.db2.gz MYIGLGUZQFHOHW-NRFANRHFSA-N 0 0 350.393 3.242 1 0 FGAFRN CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2Cl)C1 ZINC000036380652 205013838 /nfs/dbraw/zinc/01/38/38/205013838.db2.gz NVVGNBANFLMJLO-UHFFFAOYSA-N 0 0 364.902 3.397 1 0 FGAFRN NC(=O)C1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1 ZINC000036380794 205013135 /nfs/dbraw/zinc/01/31/35/205013135.db2.gz FFWIMXWZXWLEOI-UHFFFAOYSA-N 0 0 366.284 3.274 1 0 FGAFRN CC(C)(C)CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1 ZINC000040378971 205067964 /nfs/dbraw/zinc/06/79/64/205067964.db2.gz VAAUGDOWUMNJBI-HTJTXACHSA-N 0 0 366.841 3.381 1 0 FGAFRN CO[C@@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2 ZINC000040413296 205070637 /nfs/dbraw/zinc/07/06/37/205070637.db2.gz UUUXPUGZNDRYSV-GCKMJXCFSA-N 0 0 370.401 3.164 1 0 biogenic,in-vivo FGAFRN O=C(N[C@@H]1N=C(C2CCCCC2)c2ccccc2NC1=O)c1ccco1 ZINC000040764381 205081990 /nfs/dbraw/zinc/08/19/90/205081990.db2.gz SLEIAFMHUCVJJA-SFHVURJKSA-N 0 0 351.406 3.357 1 0 FGAFRN Cc1cc2c(cc1Cl)S[C@@H](C(=O)c1ccccc1)NS2(=O)=O ZINC000040834878 205082804 /nfs/dbraw/zinc/08/28/04/205082804.db2.gz SKNLYQOSTABMNF-HNNXBMFYSA-N 0 0 353.852 3.241 1 0 FGAFRN C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(Br)cc1 ZINC000040872322 205083234 /nfs/dbraw/zinc/08/32/34/205083234.db2.gz ZVYACUOAYWWOQQ-BJOHPYRUSA-N 0 0 371.300 3.259 1 0 FGAFRN CCN(C)c1c2cccnc2n2c(nnc2C(C)C)c1C(=O)N(CC)CC ZINC000040864097 205083293 /nfs/dbraw/zinc/08/32/93/205083293.db2.gz WYJPKTDSAFUPNZ-UHFFFAOYSA-N 0 0 368.485 3.339 1 0 FGAFRN CCOC(=O)c1c2n(c(-c3ccccc3)nc1=Nc1ccc(C)cc1)CCN2 ZINC000045285937 205119496 /nfs/dbraw/zinc/11/94/96/205119496.db2.gz PNLXJFMFAXSZEX-UHFFFAOYSA-N 0 0 374.444 3.356 1 0 FGAFRN CCOC(=O)C(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)OCC ZINC000045258403 205119540 /nfs/dbraw/zinc/11/95/40/205119540.db2.gz IVKUVQKYDLMXII-UHFFFAOYSA-N 0 0 361.419 3.402 1 0 FGAFRN Cc1nc2nc(N)nc(N)c2c(C)c1Cc1ccccc1Br ZINC000045315908 205120345 /nfs/dbraw/zinc/12/03/45/205120345.db2.gz IESSQQSHFWNTAM-UHFFFAOYSA-N 0 0 358.243 3.159 1 0 FGAFRN 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COc1ccc(Nc2ncc3c(n2)-c2ccc(OC)cc2NC(=O)C3)cc1 ZINC000045386128 581099717 /nfs/dbraw/zinc/09/97/17/581099717.db2.gz SKCATAJFICHYLV-UHFFFAOYSA-N 0 0 362.389 3.399 1 0 FGAFRN CC(=O)c1cccc2c1[C@@H](NC(=O)c1ccc(F)cc1)[C@H](O)C(C)(C)O2 ZINC000000836240 219329088 /nfs/dbraw/zinc/32/90/88/219329088.db2.gz KIMBEMGTTFRRCW-MSOLQXFVSA-N 0 0 357.381 3.031 1 0 FGAFRN Cc1cc(C)c2c(=O)n(CN3CCC(O)(c4ccccc4)CC3)sc2n1 ZINC000001659236 219415518 /nfs/dbraw/zinc/41/55/18/219415518.db2.gz WYYPQJJTWRQMQP-UHFFFAOYSA-N 0 0 369.490 3.016 1 0 FGAFRN Cc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1Br ZINC000005892532 219704539 /nfs/dbraw/zinc/70/45/39/219704539.db2.gz GVGLMKYOVMDTIH-UHFFFAOYSA-N 0 0 373.258 3.181 1 0 FGAFRN O=C1NC(=O)c2cc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)cc21 ZINC000012352703 219984824 /nfs/dbraw/zinc/98/48/24/219984824.db2.gz TYLKNORJFZPIPX-UHFFFAOYSA-N 0 0 361.357 3.469 1 0 FGAFRN CC(=O)[C@H]1[C@H](c2ccc(Br)cc2)c2c(C)n[nH]c2C[C@@]1(C)O ZINC000013136364 220060241 /nfs/dbraw/zinc/06/02/41/220060241.db2.gz OICVHXJTQGMQBA-WCXIOVBPSA-N 0 0 363.255 3.339 1 0 FGAFRN COc1ccc(-c2cncn2-c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000013473114 220068493 /nfs/dbraw/zinc/06/84/93/220068493.db2.gz DJFPFYVLJXYUSM-UHFFFAOYSA-N 0 0 356.378 3.279 1 0 FGAFRN COc1ccc([C@@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NO2)cc1O ZINC000013608680 220078414 /nfs/dbraw/zinc/07/84/14/220078414.db2.gz LVVFFHGHABONDD-INIZCTEOSA-N 0 0 359.378 3.292 1 0 FGAFRN COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F ZINC000013759874 220093536 /nfs/dbraw/zinc/09/35/36/220093536.db2.gz ALLWDYBEXBKRLB-UHFFFAOYSA-N 0 0 369.849 3.420 1 0 FGAFRN COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CC[C@@H]3CCOC3=O)C(=O)CC[C@@H]12 ZINC000013780204 220094370 /nfs/dbraw/zinc/09/43/70/220094370.db2.gz VYGRJLSEKZYMAS-PHJMNMFVSA-N 0 0 350.455 3.295 1 0 FGAFRN C[C@@H](Nc1c(=O)c(=O)c1Nc1ccc(Br)cc1)C(C)(C)C ZINC000013806363 220096145 /nfs/dbraw/zinc/09/61/45/220096145.db2.gz DTDWCAUAESAVLC-LCUDQTAPSA-N 0 0 351.244 3.304 1 0 FGAFRN Fc1ccc(-c2ncoc2-c2ccc3nnc(N4CCOCC4)n3c2)cc1 ZINC000014961319 220136720 /nfs/dbraw/zinc/13/67/20/220136720.db2.gz LMYKNINLHCJDHE-UHFFFAOYSA-N 0 0 365.368 3.027 1 0 FGAFRN COc1cc2c(cc1OC)[C@@H](O)c1c-2c2c(ccc(O)c2OC)cc1C=O ZINC000014883504 220134833 /nfs/dbraw/zinc/13/48/33/220134833.db2.gz NFTOWXYLSPBKQL-HXUWFJFHSA-N 0 0 366.369 3.446 1 0 FGAFRN COc1cc(C2=NN(C(C)=O)[C@@H](c3cccc(F)c3)O2)cc(OC)c1OC ZINC000015861226 220168630 /nfs/dbraw/zinc/16/86/30/220168630.db2.gz IYRFQJXITMUVHX-LJQANCHMSA-N 0 0 374.368 3.091 1 0 FGAFRN CCCCC[C@@H](O)c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC ZINC000028869279 220588215 /nfs/dbraw/zinc/58/82/15/220588215.db2.gz YDQFLNGWDHFOQX-TUWXGHOOSA-N 0 0 364.482 3.379 1 0 FGAFRN CC(=O)O[C@H]1C[C@@H](C)[C@@H]2COC(C)(C)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O ZINC000040403647 220905309 /nfs/dbraw/zinc/90/53/09/220905309.db2.gz AZMXAQQEABPMCX-JNJCUVBRSA-N 0 0 354.487 3.141 1 0 FGAFRN COc1cc2oc(=O)cc(-c3ccc4c(c3)CCO4)c2c(OC)c1OC ZINC000040917874 220924928 /nfs/dbraw/zinc/92/49/28/220924928.db2.gz OHGGXMNCIVPENY-UHFFFAOYSA-N 0 0 354.358 3.421 1 0 FGAFRN CCOC(=O)[C@@](O)(c1c[nH]c2ccc(Br)cc21)C(F)(F)F ZINC000049048426 221017955 /nfs/dbraw/zinc/01/79/55/221017955.db2.gz KMMHPOPIWLOFET-LBPRGKRZSA-N 0 0 366.133 3.243 1 0 FGAFRN O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CCC[C@H]1c1c[nH]nc1C2(F)F ZINC000049073057 221018697 /nfs/dbraw/zinc/01/86/97/221018697.db2.gz KSVGWDBXEILHPJ-QWHCGFSZSA-N 0 0 373.812 3.453 1 0 FGAFRN CN(C(=O)Cn1c2cc(-c3cccnc3)ccc2oc1=O)c1ccccc1 ZINC000059824010 221128003 /nfs/dbraw/zinc/12/80/03/221128003.db2.gz HRBDNQPUZCPDTA-UHFFFAOYSA-N 0 0 359.385 3.320 1 0 FGAFRN COc1ccc([C@@H]2NCc3ccc4c(c3-n3cccc32)OCO4)cc1O ZINC000061852982 221135373 /nfs/dbraw/zinc/13/53/73/221135373.db2.gz ONQCVMVTRRRJOV-SFHVURJKSA-N 0 0 350.374 3.113 3 0 FGAFRN C[C@]1(C(=O)Nc2ccc3n[nH]cc3c2)CCN1C(=O)C1(c2ccccc2)CC1 ZINC000061902477 221135351 /nfs/dbraw/zinc/13/53/51/221135351.db2.gz KOVOWEPGQXEIMU-OAQYLSRUSA-N 0 0 374.444 3.224 3 0 FGAFRN O=C1Nc2c(cccc2C(F)(F)F)[C@]1(c1ccc(O)cc1)n1ccnc1 ZINC000064540595 221147444 /nfs/dbraw/zinc/14/74/44/221147444.db2.gz CYHFULDVISFKNH-KRWDZBQOSA-N 0 0 359.307 3.352 1 0 FGAFRN NC(=O)c1cn(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc12 ZINC000064480303 221147576 /nfs/dbraw/zinc/14/75/76/221147576.db2.gz YTVUIQVYWSEJBQ-UHFFFAOYSA-N 0 0 350.399 3.130 1 0 FGAFRN O=C1C(=O)N(Cc2ccc(Cl)nc2)c2ccc(OC(F)(F)F)cc21 ZINC000064548372 221147730 /nfs/dbraw/zinc/14/77/30/221147730.db2.gz RMLPPHYVSXEWLJ-UHFFFAOYSA-N 0 0 356.687 3.363 1 0 FGAFRN O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(F)c(F)c2)c1Cl ZINC000066074056 221239287 /nfs/dbraw/zinc/23/92/87/221239287.db2.gz HPPGBVIWAXUVQK-ZJUUUORDSA-N 0 0 356.756 3.307 1 0 FGAFRN Cc1ccc(N2C(=S)N=NC2N2N=C(c3ccccc3)CCC2=O)cc1 ZINC000066076478 221239632 /nfs/dbraw/zinc/23/96/32/221239632.db2.gz KBBGLMWMCDYXNE-UHFFFAOYSA-N 0 0 363.446 3.396 1 0 FGAFRN C[NH+](C)[C@@H]1CCN(c2nc(-c3ccc(F)cc3[O-])nc3ccccc32)C1 ZINC000066102364 221240912 /nfs/dbraw/zinc/24/09/12/221240912.db2.gz BAHFWJFHZZTNHY-CQSZACIVSA-N 0 0 352.413 3.282 1 0 FGAFRN COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C[C@H]2C)cc1 ZINC000072139395 221418681 /nfs/dbraw/zinc/41/86/81/221418681.db2.gz OLMZXXONJXEDFB-AUUYWEPGSA-N 0 0 368.433 3.332 1 0 FGAFRN CCCCOC[C@@H]1CN(CCCC)S(=O)(=O)c2c(F)cccc2O1 ZINC000072141046 221419845 /nfs/dbraw/zinc/41/98/45/221419845.db2.gz LSYJQCBBXGHNBC-AWEZNQCLSA-N 0 0 359.463 3.194 3 0 FGAFRN COc1ccc2oc(N3CCN(Cc4ccccc4)CC3)cc(=O)c2c1 ZINC000103073931 132236784 /nfs/dbraw/zinc/23/67/84/132236784.db2.gz ZRJFEXLWBNZPJQ-UHFFFAOYSA-N 0 0 350.418 3.124 1 0 FGAFRN CC(C)n1nnnc1[C@H]1c2ccccc2C(=O)N1CCc1ccccc1F ZINC000095600679 221967492 /nfs/dbraw/zinc/96/74/92/221967492.db2.gz TXDRIPWARWLSHF-GOSISDBHSA-N 0 0 365.412 3.181 3 0 FGAFRN O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1nc(-c2cccc(Cl)c2)cs1 ZINC000096916358 222138952 /nfs/dbraw/zinc/13/89/52/222138952.db2.gz QFEKQEKBWZPRSC-JTQLQIEISA-N 0 0 367.839 3.144 1 0 FGAFRN COC(=O)/C(=C/c1ccccc1)CN1C(=O)C(=O)c2cc(Cl)ccc21 ZINC000096930090 222142619 /nfs/dbraw/zinc/14/26/19/222142619.db2.gz PQYAEPPWYGUFHI-UKTHLTGXSA-N 0 0 355.777 3.126 1 0 FGAFRN O=C1CS[C@H](c2ccccn2)N1c1nnc2c3ccccc3nc-2s1 ZINC000098083749 222226150 /nfs/dbraw/zinc/22/61/50/222226150.db2.gz MEEVDZZYSVIVSP-MRXNPFEDSA-N 0 0 365.443 3.365 1 0 FGAFRN CC(=O)NC1=NN(C(C)=O)[C@H](c2cc3cc(C)ccc3nc2Cl)S1 ZINC000098083280 222226264 /nfs/dbraw/zinc/22/62/64/222226264.db2.gz NNOOHEIYUOYVHA-HNNXBMFYSA-N 0 0 362.842 3.198 1 0 FGAFRN CC(=O)NC1=NN(C(C)=O)[C@@H](c2cc3ccc(C)cc3nc2Cl)S1 ZINC000098084826 222227994 /nfs/dbraw/zinc/22/79/94/222227994.db2.gz HVMNZFLPJJLELS-OAHLLOKOSA-N 0 0 362.842 3.198 1 0 FGAFRN COc1ccc2c(c1)OC[C@]21c2ccccc2N(C[C@@H]2CCCCO2)C1=O ZINC000103177632 222323525 /nfs/dbraw/zinc/32/35/25/222323525.db2.gz LRIJTDJEHIKGDZ-AOMKIAJQSA-N 0 0 365.429 3.289 1 0 FGAFRN COc1ccc2c(c1)oc(=O)cc2-n1cc(COc2ccc(F)cc2)nn1 ZINC000103271648 222331080 /nfs/dbraw/zinc/33/10/80/222331080.db2.gz NBPINMDINSNRAK-UHFFFAOYSA-N 0 0 367.336 3.100 1 0 FGAFRN O=c1nc2n(c3[nH]c(Cc4ccccc4)nc31)C[C@@H](Cc1ccccc1)N2 ZINC000101404810 222272800 /nfs/dbraw/zinc/27/28/00/222272800.db2.gz JCTRHMJHUHZJMK-MRXNPFEDSA-N 0 0 357.417 3.111 1 0 FGAFRN CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CCCC(=O)OC)C[C@H]12 ZINC000005820809 493943702 /nfs/dbraw/zinc/94/37/02/493943702.db2.gz HEPKWABQTOCTFQ-DWLLSEBSSA-N 0 0 366.498 3.497 2 0 FGAFRN COc1cc([C@H]2O[C@H](c3ccc(O)c(OC)c3)[C@@H](C)[C@]2(C)O)ccc1O ZINC000036378860 494089991 /nfs/dbraw/zinc/08/99/91/494089991.db2.gz DGYASNDHNSXGSL-BSWYJSDQSA-N 0 0 360.406 3.315 1 0 FGAFRN Cc1c(=O)[nH]c(=O)n(CC=Cc2cccnc2)c1Sc1ccccc1 ZINC000005930278 581094128 /nfs/dbraw/zinc/09/41/28/581094128.db2.gz LPZPIJGAMUQQSS-SOFGYWHQSA-N 0 0 351.431 3.105 1 0 FGAFRN