smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCc1nnc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)s1 ZINC000019289822 530145665 /nfs/dbraw/zinc/14/56/65/530145665.db2.gz UBASTTMMNMATDL-UHFFFAOYSA-N 0 2 383.455 0.718 40 0 GCABLN Cc1nc(SCCNC(=O)c2sc(NS(C)(=O)=O)nc2C)n[nH]1 ZINC000225876008 206082977 /nfs/dbraw/zinc/08/29/77/206082977.db2.gz FQJYFKGYEORRBV-UHFFFAOYSA-N 0 2 376.489 0.772 40 0 GCABLN Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)COCCN(C(=O)c2ccccc2C(=O)[O-])C1 ZINC000257281598 206171573 /nfs/dbraw/zinc/17/15/73/206171573.db2.gz OQBMQSYSWFWXHK-GOSISDBHSA-N 0 2 385.380 0.186 40 0 GCABLN Nc1nc2c(c(N)[nH+]1)C[C@@]1(COCCN(C(=O)c3ccccc3C(=O)[O-])C1)O2 ZINC000257281598 206171577 /nfs/dbraw/zinc/17/15/77/206171577.db2.gz OQBMQSYSWFWXHK-GOSISDBHSA-N 0 2 385.380 0.186 40 0 GCABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)CO)CC4)[nH]n3c(=O)c2C1 ZINC000100243081 211384211 /nfs/dbraw/zinc/38/42/11/211384211.db2.gz ZJFFCDZMOREFCJ-UHFFFAOYSA-N 0 2 387.440 0.428 40 0 GCABLN COc1ccc(-n2c(=O)[nH]c(C(=O)[O-])c(C[NH+]3CCOCC3)c2=O)cc1Cl ZINC000222675541 570420133 /nfs/dbraw/zinc/42/01/33/570420133.db2.gz IHWLBJVTPAETOQ-UHFFFAOYSA-N 0 2 395.799 0.718 40 0 GCABLN COC(=O)[C@H]([C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000005081568 570428330 /nfs/dbraw/zinc/42/83/30/570428330.db2.gz CFLMGIZSXQYPJM-SDDRHHMPSA-N 0 2 378.406 0.719 40 0 GCABLN Cc1nc(NS(=O)(=O)c2ccc(OCC(N)=O)cc2)sc1C(=O)N(C)C ZINC000223301177 570457249 /nfs/dbraw/zinc/45/72/49/570457249.db2.gz GKNBQJDQRNDYFH-UHFFFAOYSA-N 0 2 398.466 0.818 40 0 GCABLN COc1cc(NS(=O)(=O)c2ccc(N3C(=O)C=CC3=O)cc2)nc(OC)n1 ZINC000000852704 570495094 /nfs/dbraw/zinc/49/50/94/570495094.db2.gz WCBFKZWIONNTDH-UHFFFAOYSA-N 0 2 390.377 0.724 40 0 GCABLN Cc1cccc([C@@H](C)c2c[nH+]cn2[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1C ZINC000575417498 1189646147 /nfs/dbraw/zinc/64/61/47/1189646147.db2.gz WITSQVDDNFJZMV-FNKINCDTSA-N 0 2 376.409 0.716 40 0 GCABLN COC(=O)[C@H]([C@H]1[NH2+][C@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000005081566 204109261 /nfs/dbraw/zinc/10/92/61/204109261.db2.gz CFLMGIZSXQYPJM-TUAOUCFPSA-N 0 2 378.406 0.719 40 0 GCABLN Nc1nc(N)c2c([nH+]1)O[C@]1(C2)COCCN(C(=O)c2ccccc2C(=O)[O-])C1 ZINC000257281599 212016267 /nfs/dbraw/zinc/01/62/67/212016267.db2.gz OQBMQSYSWFWXHK-SFHVURJKSA-N 0 2 385.380 0.186 40 0 GCABLN Nc1nc2c(c(N)[nH+]1)C[C@]1(COCCN(C(=O)c3ccccc3C(=O)[O-])C1)O2 ZINC000257281599 212016270 /nfs/dbraw/zinc/01/62/70/212016270.db2.gz OQBMQSYSWFWXHK-SFHVURJKSA-N 0 2 385.380 0.186 40 0 GCABLN CC(C)C(=O)N1C[C@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cccc(C(=O)[O-])c3)C2)C1 ZINC000514290275 560030008 /nfs/dbraw/zinc/03/00/08/560030008.db2.gz WBXCPZZCTCIIES-QZTJIDSGSA-N 0 2 387.480 0.873 40 0 biogenic,in-vitro GCABLN COC(=O)[C@H]([C@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000005081565 570428408 /nfs/dbraw/zinc/42/84/08/570428408.db2.gz CFLMGIZSXQYPJM-SRVKXCTJSA-N 0 2 378.406 0.719 40 0 GCABLN O=C([O-])[C@H]1[C@@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[C@H]2C=C[C@@H]1O2 ZINC000225745812 570612537 /nfs/dbraw/zinc/61/25/37/570612537.db2.gz NQCSGJKNBZCZRS-MXSMSXNCSA-N 0 2 386.404 0.714 40 0 GCABLN COc1ccccc1C(O)=C1N=c2ccccc2=C2C(=O)N=C(SC)NN12 ZINC000588225909 570744880 /nfs/dbraw/zinc/74/48/80/570744880.db2.gz ADUUXFYQOOOOKY-KRWDZBQOSA-N 0 2 380.429 0.711 40 0 GCABLN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3CN(C4=[NH+]CCS4)C3)[C@H](C)[C@H]12 ZINC000040721293 211179382 /nfs/dbraw/zinc/17/93/82/211179382.db2.gz GXXLUDOKHXEFBQ-YJFSRANCSA-N 0 2 383.495 0.660 40 0 in-vitro GCABLN COc1cc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(C(C)=O)cc1OC ZINC000223285025 570456203 /nfs/dbraw/zinc/45/62/03/570456203.db2.gz AOCFMGODSHWZIS-UHFFFAOYSA-N 0 2 383.382 0.392 40 0 GCABLN O=C(Cc1nn2c(nc3c(c2=O)CCCC3)[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000016431285 570913234 /nfs/dbraw/zinc/91/32/34/570913234.db2.gz HUDHIURIQGFKQT-UHFFFAOYSA-N 0 2 379.380 0.647 40 0 GCABLN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CSc1nnc(C)c(=O)[nH]1 ZINC000409004248 533299498 /nfs/dbraw/zinc/29/94/98/533299498.db2.gz XAUNYQYUINNYJO-LBPRGKRZSA-N 0 2 378.410 0.584 40 0 GCABLN C[N@@H+]1C[C@@H](NC(=O)CSCC(=O)[O-])C[C@H]1c1nc(-c2ccccn2)no1 ZINC000012529784 560212771 /nfs/dbraw/zinc/21/27/71/560212771.db2.gz WKFTXSCGQRJLKF-JQWIXIFHSA-N 0 2 377.426 0.811 40 0 biogenic,in-vitro GCABLN C[N@H+]1C[C@@H](NC(=O)CSCC(=O)[O-])C[C@H]1c1nc(-c2ccccn2)no1 ZINC000012529784 560212772 /nfs/dbraw/zinc/21/27/72/560212772.db2.gz WKFTXSCGQRJLKF-JQWIXIFHSA-N 0 2 377.426 0.811 40 0 biogenic,in-vitro GCABLN C[NH+]1CCN([C@H]2C[N@@H+](Cc3ccc(OCCn4cccn4)cc3)C[C@@H]2O)CC1 ZINC000585270586 570239336 /nfs/dbraw/zinc/23/93/36/570239336.db2.gz MWFBBPUVPSQIML-SFTDATJTSA-N 0 2 385.512 0.755 40 0 GCABLN Cc1cc2c(ncnc2N2CC[NH+]([C@H]3CCN(CC(=O)[O-])C3=O)CC2)s1 ZINC000662210568 1192260212 /nfs/dbraw/zinc/26/02/12/1192260212.db2.gz HXABHECMRTUCFX-ZDUSSCGKSA-N 0 2 375.454 0.807 40 0 GCABLN COc1ccc(OC)c(-n2c(=O)[nH]c(C(=O)[O-])c(C[NH+]3CCOCC3)c2=O)c1 ZINC000222674169 570420284 /nfs/dbraw/zinc/42/02/84/570420284.db2.gz IPJOTVBBQDYGNY-UHFFFAOYSA-N 0 2 391.380 0.073 40 0 GCABLN COc1cc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C(C)=O)cc1OC ZINC000223312828 570457555 /nfs/dbraw/zinc/45/75/55/570457555.db2.gz RCGCYHIOOZNENY-UHFFFAOYSA-N 0 2 397.409 0.105 40 0 GCABLN COc1ccc(-n2c(=O)[nH]c(C(=O)[O-])c(C[NH+]3CCOCC3)c2=O)c(OC)c1 ZINC000222673727 570419907 /nfs/dbraw/zinc/41/99/07/570419907.db2.gz XLUOJIRZBSWQMY-UHFFFAOYSA-N 0 2 391.380 0.073 40 0 GCABLN CCOc1ccc(-n2c(=O)[nH]c(C(=O)[O-])c(C[NH+]3CCOCC3)c2=O)cc1 ZINC000222672818 570419961 /nfs/dbraw/zinc/41/99/61/570419961.db2.gz HEYLKNRLAITHSY-UHFFFAOYSA-N 0 2 375.381 0.455 40 0 GCABLN COc1ccc(Cl)cc1-n1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCOCC2)c1=O ZINC000222675078 570420184 /nfs/dbraw/zinc/42/01/84/570420184.db2.gz KDQOZZZKNGJMOX-UHFFFAOYSA-N 0 2 395.799 0.718 40 0 GCABLN C[C@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(SC3CN(C4=[NH+]CCS4)C3)[C@@H](C)[C@@H]12 ZINC000255975427 206286047 /nfs/dbraw/zinc/28/60/47/206286047.db2.gz GXXLUDOKHXEFBQ-UUTMEEIUSA-N 0 2 383.495 0.660 40 0 GCABLN CCCCOC(=O)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1 ZINC000012647676 221216627 /nfs/dbraw/zinc/21/66/27/221216627.db2.gz KZKPIDPHLRCOEI-UHFFFAOYSA-N 0 2 395.437 0.842 40 0 GCABLN O=C([O-])[C@@H]1[C@@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[C@H]2C=C[C@@H]1O2 ZINC000035898188 570437532 /nfs/dbraw/zinc/43/75/32/570437532.db2.gz NQCSGJKNBZCZRS-FZCLSBEQSA-N 0 2 386.404 0.714 40 0 GCABLN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3CN(C4=[NH+]CCS4)C3)[C@@H](C)[C@H]12 ZINC000584567150 530919041 /nfs/dbraw/zinc/91/90/41/530919041.db2.gz GXXLUDOKHXEFBQ-SCVMZPAESA-N 0 2 383.495 0.660 40 0 GCABLN Nc1nc(N)c2c([nH+]1)OC1(C2)CCN(C(=O)c2ccccc2OCC(=O)[O-])CC1 ZINC000257262054 209061981 /nfs/dbraw/zinc/06/19/81/209061981.db2.gz LJVQRVWMKHBPDB-UHFFFAOYSA-N 0 2 399.407 0.714 40 0 GCABLN Nc1nc2c(c(N)[nH+]1)CC1(CCN(C(=O)c3ccccc3OCC(=O)[O-])CC1)O2 ZINC000257262054 209061985 /nfs/dbraw/zinc/06/19/85/209061985.db2.gz LJVQRVWMKHBPDB-UHFFFAOYSA-N 0 2 399.407 0.714 40 0 GCABLN Cc1cc2nc([C@@H](C)NC(=O)C3CCN(S(C)(=O)=O)CC3)cc(=O)n2[nH]1 ZINC000019129687 221397724 /nfs/dbraw/zinc/39/77/24/221397724.db2.gz UTPPNKJIPWSDOO-LLVKDONJSA-N 0 2 381.458 0.592 40 0 GCABLN Nc1nc(N)c2c([nH+]1)O[C@@]1(CCN(C(=O)c3ccccc3OCC(=O)[O-])C1)C2 ZINC000257274828 209066601 /nfs/dbraw/zinc/06/66/01/209066601.db2.gz NMUUHWSYBMTKSN-SFHVURJKSA-N 0 2 385.380 0.324 40 0 GCABLN Nc1nc2c(c(N)[nH+]1)C[C@]1(CCN(C(=O)c3ccccc3OCC(=O)[O-])C1)O2 ZINC000257274828 209066606 /nfs/dbraw/zinc/06/66/06/209066606.db2.gz NMUUHWSYBMTKSN-SFHVURJKSA-N 0 2 385.380 0.324 40 0 GCABLN O=C([O-])[C@@H]1[C@@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[C@H]2CC[C@@H]1O2 ZINC000006863575 570293569 /nfs/dbraw/zinc/29/35/69/570293569.db2.gz IPHAWXRXLSKQAZ-FZCLSBEQSA-N 0 2 388.420 0.938 40 0 GCABLN CCOc1ccccc1-n1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCOCC2)c1=O ZINC000222672352 570420000 /nfs/dbraw/zinc/42/00/00/570420000.db2.gz HOUMDLZUWSZHGW-UHFFFAOYSA-N 0 2 375.381 0.455 40 0 GCABLN Nc1nc(N)c2c([nH+]1)OC1(C2)CCN(C(=O)c2cccc(OCC(=O)[O-])c2)CC1 ZINC000257338100 570784152 /nfs/dbraw/zinc/78/41/52/570784152.db2.gz YVVCQMARMGCYQS-UHFFFAOYSA-N 0 2 399.407 0.714 40 0 GCABLN Nc1nc2c(c(N)[nH+]1)CC1(CCN(C(=O)c3cccc(OCC(=O)[O-])c3)CC1)O2 ZINC000257338100 570784156 /nfs/dbraw/zinc/78/41/56/570784156.db2.gz YVVCQMARMGCYQS-UHFFFAOYSA-N 0 2 399.407 0.714 40 0 GCABLN COC(=O)[C@H]([C@@H]1[NH2+][C@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000005081569 570428335 /nfs/dbraw/zinc/42/83/35/570428335.db2.gz CFLMGIZSXQYPJM-QJPTWQEYSA-N 0 2 378.406 0.719 40 0 GCABLN Nc1nc(N)c2c([nH+]1)OC1(C2)CCN(C(=O)c2ccc(OCC(=O)[O-])cc2)CC1 ZINC000257270566 570773628 /nfs/dbraw/zinc/77/36/28/570773628.db2.gz MUTCTVFZRKCXLQ-UHFFFAOYSA-N 0 2 399.407 0.714 40 0 GCABLN Nc1nc2c(c(N)[nH+]1)CC1(CCN(C(=O)c3ccc(OCC(=O)[O-])cc3)CC1)O2 ZINC000257270566 570773629 /nfs/dbraw/zinc/77/36/29/570773629.db2.gz MUTCTVFZRKCXLQ-UHFFFAOYSA-N 0 2 399.407 0.714 40 0 GCABLN CC(C)C(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cccc(C(=O)[O-])c3)C2)C1 ZINC000514290277 560030048 /nfs/dbraw/zinc/03/00/48/560030048.db2.gz WBXCPZZCTCIIES-ZWKOTPCHSA-N 0 2 387.480 0.873 40 0 biogenic,in-vitro GCABLN C[N@@H+]1C[C@@H](NC(=O)COCC(=O)[O-])C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012529969 221203178 /nfs/dbraw/zinc/20/31/78/221203178.db2.gz VTZXSBHZFWOIIH-STQMWFEESA-N 0 2 378.360 0.838 40 0 biogenic,in-vitro GCABLN C[N@H+]1C[C@@H](NC(=O)COCC(=O)[O-])C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012529969 221203180 /nfs/dbraw/zinc/20/31/80/221203180.db2.gz VTZXSBHZFWOIIH-STQMWFEESA-N 0 2 378.360 0.838 40 0 biogenic,in-vitro GCABLN Cc1cc2nc([C@H](C)NC(=O)C3CCN(S(C)(=O)=O)CC3)cc(=O)n2[nH]1 ZINC000019129690 207105296 /nfs/dbraw/zinc/10/52/96/207105296.db2.gz UTPPNKJIPWSDOO-NSHDSACASA-N 0 2 381.458 0.592 40 0 GCABLN COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CSc1nnc(C)c(=O)[nH]1 ZINC000409004239 534266655 /nfs/dbraw/zinc/26/66/55/534266655.db2.gz XAUNYQYUINNYJO-GFCCVEGCSA-N 0 2 378.410 0.584 40 0 GCABLN COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)COCC(=O)[O-])C[N@@H+]3C)n2)cc1 ZINC000012529915 560212856 /nfs/dbraw/zinc/21/28/56/560212856.db2.gz FGCKGVIAHNIDSA-JSGCOSHPSA-N 0 2 390.396 0.708 40 0 biogenic,in-vitro GCABLN COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)COCC(=O)[O-])C[N@H+]3C)n2)cc1 ZINC000012529915 560212857 /nfs/dbraw/zinc/21/28/57/560212857.db2.gz FGCKGVIAHNIDSA-JSGCOSHPSA-N 0 2 390.396 0.708 40 0 biogenic,in-vitro GCABLN O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000006863574 570293540 /nfs/dbraw/zinc/29/35/40/570293540.db2.gz IPHAWXRXLSKQAZ-ATLSCFEFSA-N 0 2 388.420 0.938 40 0 GCABLN O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000035898187 570437549 /nfs/dbraw/zinc/43/75/49/570437549.db2.gz NQCSGJKNBZCZRS-ATLSCFEFSA-N 0 2 386.404 0.714 40 0 GCABLN COCC(=O)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCN(c2ccccn2)CC1 ZINC000020503886 291101287 /nfs/dbraw/zinc/10/12/87/291101287.db2.gz XWGNORHEZGBSJN-GBESFXJTSA-N 0 2 387.528 0.677 40 0 biogenic,in-vitro GCABLN Cc1c(S(=O)(=O)Nc2cn(C)nc2C(=O)NCc2ccco2)cnn1C ZINC000002804877 220568320 /nfs/dbraw/zinc/56/83/20/220568320.db2.gz WQYSOBNFGVPEKW-UHFFFAOYSA-N 0 2 378.414 0.786 40 0 GCABLN COc1cc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)nc(OC)n1 ZINC000011615790 221118766 /nfs/dbraw/zinc/11/87/66/221118766.db2.gz QPGXVKCGFWPCCF-UHFFFAOYSA-N 0 2 388.427 0.666 40 0 GCABLN Nc1nc(N)c2c([nH+]1)O[C@]1(CCN(C(=O)c3ccccc3OCC(=O)[O-])C1)C2 ZINC000257274827 209065882 /nfs/dbraw/zinc/06/58/82/209065882.db2.gz NMUUHWSYBMTKSN-GOSISDBHSA-N 0 2 385.380 0.324 40 0 GCABLN Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCN(C(=O)c3ccccc3OCC(=O)[O-])C1)O2 ZINC000257274827 209065886 /nfs/dbraw/zinc/06/58/86/209065886.db2.gz NMUUHWSYBMTKSN-GOSISDBHSA-N 0 2 385.380 0.324 40 0 GCABLN COc1ccc(C)cc1-n1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCOCC2)c1=O ZINC000222674655 570420117 /nfs/dbraw/zinc/42/01/17/570420117.db2.gz GWJVOOXFKQSNIK-UHFFFAOYSA-N 0 2 375.381 0.373 40 0 GCABLN Cc1ccccc1-c1cc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[nH]n1 ZINC000223313100 570457657 /nfs/dbraw/zinc/45/76/57/570457657.db2.gz SPXCAFJLWDLWNI-UHFFFAOYSA-N 0 2 375.410 0.583 40 0 GCABLN Cc1ccccc1-c1cc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)n[nH]1 ZINC000223313100 570457661 /nfs/dbraw/zinc/45/76/61/570457661.db2.gz SPXCAFJLWDLWNI-UHFFFAOYSA-N 0 2 375.410 0.583 40 0 GCABLN Cc1[n-]n2c(nc(CC(=O)NCC[NH+]3CCOCC3)cc2=O)c1-c1ccccc1 ZINC000575402299 570522623 /nfs/dbraw/zinc/52/26/23/570522623.db2.gz AQDKVRSDXVSSEK-UHFFFAOYSA-N 0 2 395.463 0.989 40 0 GCABLN COc1ccccc1C(O)=C1N=c2ccccc2=C2C(=O)N=C(SC)NN12 ZINC000588225910 570744867 /nfs/dbraw/zinc/74/48/67/570744867.db2.gz ADUUXFYQOOOOKY-QGZVFWFLSA-N 0 2 380.429 0.711 40 0 GCABLN CN(CC1(O)CCN(c2cc[nH+]c3ccncc32)CC1)C(=O)COCC(=O)[O-] ZINC000257201864 570760293 /nfs/dbraw/zinc/76/02/93/570760293.db2.gz AJIXZCIZIVKXAY-UHFFFAOYSA-N 0 2 388.424 0.521 40 0 GCABLN O=C([O-])[C@H]1[C@@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[C@H]2CC[C@@H]1O2 ZINC000017079259 570918025 /nfs/dbraw/zinc/91/80/25/570918025.db2.gz IPHAWXRXLSKQAZ-MXSMSXNCSA-N 0 2 388.420 0.938 40 0 GCABLN Cc1cc2c(ncnc2N2CC[NH+]([C@@H]3CCN(CC(=O)[O-])C3=O)CC2)s1 ZINC000662210566 1192260349 /nfs/dbraw/zinc/26/03/49/1192260349.db2.gz HXABHECMRTUCFX-CYBMUJFWSA-N 0 2 375.454 0.807 40 0 GCABLN