smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)CNC(C)=O ZINC000001550373 562921156 /nfs/dbraw/zinc/92/11/56/562921156.db2.gz UTPRHEIGNOUYIO-UHFFFAOYSA-N 0 2 467.372 2.266 1 0 JEAFLN Cc1cc(COc2ccc(C(=O)N[C@H]3COCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1 ZINC000028892706 563085300 /nfs/dbraw/zinc/08/53/00/563085300.db2.gz CNPXAHGTJQERBN-FQEVSTJZSA-N 0 2 474.473 2.444 1 0 JEAFLN Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1 ZINC000013487248 562967713 /nfs/dbraw/zinc/96/77/13/562967713.db2.gz HRNYMDIFVOGJRO-UHFFFAOYSA-N 0 2 472.523 2.210 1 0 JEAFLN NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1 ZINC000013835304 563001287 /nfs/dbraw/zinc/00/12/87/563001287.db2.gz OJHDVAOAFKILCS-UHFFFAOYSA-N 0 2 495.411 2.364 1 0 JEAFLN CCCC[C@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000029405780 563102808 /nfs/dbraw/zinc/10/28/08/563102808.db2.gz FCGWBYAFJPFQLP-HSALFYBXSA-N 0 2 471.535 2.167 1 0 JEAFLN CCCC[C@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000029405780 563102809 /nfs/dbraw/zinc/10/28/09/563102809.db2.gz FCGWBYAFJPFQLP-HSALFYBXSA-N 0 2 471.535 2.167 1 0 JEAFLN O=[P@@]([O-])(Oc1ccccc1)O[C@H](CNS(=O)(=O)c1ccc(F)cc1)C[NH+]1CCOCC1 ZINC000040404318 563139896 /nfs/dbraw/zinc/13/98/96/563139896.db2.gz PRPFQUPNAOSQLR-GOSISDBHSA-N 0 2 474.447 2.001 1 0 JEAFLN CCN1C[C@H](c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc32)CC1=O ZINC000040408863 563140442 /nfs/dbraw/zinc/14/04/42/563140442.db2.gz YSIMBNDIQQVRNI-CQSZACIVSA-N 0 2 486.525 2.144 1 0 JEAFLN CN(C)C(=O)C(=O)N(C)c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc21 ZINC000040848840 563149797 /nfs/dbraw/zinc/14/97/97/563149797.db2.gz CRCIOZGONWLDOR-UHFFFAOYSA-N 0 2 450.430 2.166 1 0 JEAFLN O=C([O-])c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(CC[NH+]3CCOCC3)c2)c1 ZINC000045245641 563181796 /nfs/dbraw/zinc/18/17/96/563181796.db2.gz MQVAGKUGJBLFDH-UHFFFAOYSA-N 0 2 456.524 2.381 1 0 JEAFLN O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)n1[nH]c(=O)c2cc(Br)ccc21 ZINC000045496859 563195944 /nfs/dbraw/zinc/19/59/44/563195944.db2.gz XXAAVYCFABGUDJ-UHFFFAOYSA-N 0 2 466.313 2.214 1 0 JEAFLN CC[C@H](O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 ZINC000049067211 563200763 /nfs/dbraw/zinc/20/07/63/563200763.db2.gz PMCDVNCHDQOSPK-SFHVURJKSA-N 0 2 456.478 2.445 1 0 JEAFLN O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1ccc2c(c1)OCC2 ZINC000013436090 562962323 /nfs/dbraw/zinc/96/23/23/562962323.db2.gz HTJMDVDUBVVYKB-UGKGYDQZSA-N 0 2 492.576 2.488 1 0 JEAFLN O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCOCC1 ZINC000013487257 562967655 /nfs/dbraw/zinc/96/76/55/562967655.db2.gz ZOLMNZVRDNSSAX-UHFFFAOYSA-N 0 2 479.276 2.198 1 0 JEAFLN CCCC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000013733513 562985662 /nfs/dbraw/zinc/98/56/62/562985662.db2.gz FCGWBYAFJPFQLP-UFYCRDLUSA-N 0 2 471.535 2.167 1 0 JEAFLN CCCC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000013733513 562985664 /nfs/dbraw/zinc/98/56/64/562985664.db2.gz FCGWBYAFJPFQLP-UFYCRDLUSA-N 0 2 471.535 2.167 1 0 JEAFLN CN(C)C(=O)N1CCN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc32)C(=O)C1 ZINC000036435977 563130128 /nfs/dbraw/zinc/13/01/28/563130128.db2.gz SZDOFGXOMUUDOV-UHFFFAOYSA-N 0 2 491.483 2.446 1 0 JEAFLN COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1O ZINC000038210769 563133190 /nfs/dbraw/zinc/13/31/90/563133190.db2.gz BARFVEBATVBYQH-KGVIQGDOSA-N 0 2 450.491 2.481 1 0 JEAFLN Cc1cc(COc2ccc(C(=O)N[C@@H]3COCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1 ZINC000028892701 563085286 /nfs/dbraw/zinc/08/52/86/563085286.db2.gz CNPXAHGTJQERBN-HXUWFJFHSA-N 0 2 474.473 2.444 1 0 JEAFLN O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2C[NH2+]C[C@H]2Cc2ccc(O)cc2)cc1O ZINC000002002062 562924344 /nfs/dbraw/zinc/92/43/44/562924344.db2.gz MKPSMRQVGPTYRL-QVKFZJNVSA-N 0 2 493.468 2.426 1 0 JEAFLN O=C([O-])C[C@H](NC(=O)CN1CCC[C@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1cccnc1 ZINC000013436059 562962327 /nfs/dbraw/zinc/96/23/27/562962327.db2.gz RYILTXKXDOUWET-NQIIRXRSSA-N 0 2 465.554 2.338 1 0 JEAFLN O=c1cnn(-c2ccc(S(=O)(=O)Nc3c(F)c(F)c(F)c(F)c3F)c(Cl)c2)c(=O)[nH]1 ZINC000026020553 563021950 /nfs/dbraw/zinc/02/19/50/563021950.db2.gz AAQAEBAWYKLFMM-UHFFFAOYSA-N 0 2 468.747 2.071 1 0 JEAFLN Cc1ccc(NCc2ccc3c([nH+]2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)[O-])c1cccnc1 ZINC000013489940 562969057 /nfs/dbraw/zinc/96/90/57/562969057.db2.gz UOBZVUNLYKJTSH-NRFANRHFSA-N 0 2 476.537 2.249 1 0 JEAFLN CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1C ZINC000013558424 562974328 /nfs/dbraw/zinc/97/43/28/562974328.db2.gz ORBRPRRGXMOZLB-UHFFFAOYSA-N 0 2 455.989 2.412 1 0 JEAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](CC(C)C)[P@@](=O)([O-])O ZINC000013733510 562985632 /nfs/dbraw/zinc/98/56/32/562985632.db2.gz SHCPGGYTZOGZJG-UFYCRDLUSA-N 0 2 471.535 2.023 1 0 JEAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](CC(C)C)[P@](=O)([O-])O ZINC000013733510 562985634 /nfs/dbraw/zinc/98/56/34/562985634.db2.gz SHCPGGYTZOGZJG-UFYCRDLUSA-N 0 2 471.535 2.023 1 0 JEAFLN CC[C@@H](O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 ZINC000049067213 563200775 /nfs/dbraw/zinc/20/07/75/563200775.db2.gz PMCDVNCHDQOSPK-GOSISDBHSA-N 0 2 456.478 2.445 1 0 JEAFLN CC(C)COC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2cccc[nH+]2)c1)C(=O)[O-] ZINC000027657461 563049320 /nfs/dbraw/zinc/04/93/20/563049320.db2.gz ATGWUXNOESKDRM-IBGZPJMESA-N 0 2 482.541 2.499 1 0 JEAFLN CN(C(=O)C(=O)N1CCCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc21 ZINC000034820442 563116717 /nfs/dbraw/zinc/11/67/17/563116717.db2.gz KTUFVWDQHQCUNQ-UHFFFAOYSA-N 0 2 465.485 2.380 1 0 JEAFLN CCN1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc32)CC1=O ZINC000040408867 563140426 /nfs/dbraw/zinc/14/04/26/563140426.db2.gz YSIMBNDIQQVRNI-AWEZNQCLSA-N 0 2 486.525 2.144 1 0 JEAFLN CCN(C(=O)c1ccno1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 ZINC000040423543 563142432 /nfs/dbraw/zinc/14/24/32/563142432.db2.gz SRROGGHIEHJFQH-UHFFFAOYSA-N 0 2 451.414 2.124 1 0 JEAFLN CCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000045288418 563184462 /nfs/dbraw/zinc/18/44/62/563184462.db2.gz JJDOZOOTJKBPCU-UHFFFAOYSA-N 0 2 459.474 2.166 1 0 JEAFLN CCCCc1c(O)n(Cc2ccc(Cl)cc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000034090838 563112047 /nfs/dbraw/zinc/11/20/47/563112047.db2.gz DATCTJWBWACQPL-UHFFFAOYSA-N 0 2 478.336 2.450 1 0 JEAFLN O=c1c(C(c2ccccc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000013477502 562967293 /nfs/dbraw/zinc/96/72/93/562967293.db2.gz GSTAIHQKLFYJGY-CYBMUJFWSA-N 0 2 456.549 2.383 1 0 JEAFLN NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)cc(F)c3F)n2)cc1 ZINC000013561066 562975590 /nfs/dbraw/zinc/97/55/90/562975590.db2.gz CUGGDVKGBBEBHY-UHFFFAOYSA-N 0 2 477.421 2.225 1 0 JEAFLN O=c1c(C(c2ccc(Cl)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000013635512 562980097 /nfs/dbraw/zinc/98/00/97/562980097.db2.gz XLDKWDOFGNUSAO-LLVKDONJSA-N 0 2 462.940 2.256 1 0 JEAFLN O=C([O-])[C@H](CNC(=O)C1=NO[C@@H](CCCCNc2cccc[nH+]2)C1)NC(=O)OCc1ccccc1 ZINC000013803621 562994743 /nfs/dbraw/zinc/99/47/43/562994743.db2.gz QMDYBRLNVNFYOG-ICSRJNTNSA-N 0 2 483.525 2.305 1 0 JEAFLN COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1O ZINC000038210768 563133085 /nfs/dbraw/zinc/13/30/85/563133085.db2.gz BARFVEBATVBYQH-FGSXEWAUSA-N 0 2 450.491 2.481 1 0 JEAFLN O=c1cnn(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c(Cl)c2)c(=O)[nH]1 ZINC000026022121 563021957 /nfs/dbraw/zinc/02/19/57/563021957.db2.gz ZUYVRAWKOLAOOY-UHFFFAOYSA-N 0 2 460.943 2.218 1 0 JEAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[NH2+][C@H](CC(C)C)[P@@](=O)([O-])O ZINC000029414102 563103417 /nfs/dbraw/zinc/10/34/17/563103417.db2.gz SHCPGGYTZOGZJG-AABGKKOBSA-N 0 2 471.535 2.023 1 0 JEAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[NH2+][C@H](CC(C)C)[P@](=O)([O-])O ZINC000029414102 563103419 /nfs/dbraw/zinc/10/34/19/563103419.db2.gz SHCPGGYTZOGZJG-AABGKKOBSA-N 0 2 471.535 2.023 1 0 JEAFLN O=C1N(CCO)CCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc21 ZINC000040390842 563137752 /nfs/dbraw/zinc/13/77/52/563137752.db2.gz QGIXPWKDWHKDMJ-UHFFFAOYSA-N 0 2 450.430 2.350 1 0 JEAFLN COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)NCC(F)F)c3F)cc21 ZINC000043207241 563168842 /nfs/dbraw/zinc/16/88/42/563168842.db2.gz JVQHHVBSSDMJMG-UHFFFAOYSA-N 0 2 462.385 2.008 1 0 JEAFLN COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)NCC(F)F)c3F)cc12 ZINC000043207241 563168843 /nfs/dbraw/zinc/16/88/43/563168843.db2.gz JVQHHVBSSDMJMG-UHFFFAOYSA-N 0 2 462.385 2.008 1 0 JEAFLN O=C([O-])[C@H](CNC(=O)C1=NO[C@H](CCCCNc2cccc[nH+]2)C1)NC(=O)OCc1ccccc1 ZINC000013803623 562994733 /nfs/dbraw/zinc/99/47/33/562994733.db2.gz QMDYBRLNVNFYOG-QUCCMNQESA-N 0 2 483.525 2.305 1 0 JEAFLN COc1cc2[nH]c(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)[O-])N4)[nH+]c2cc1OC ZINC000026946994 563037862 /nfs/dbraw/zinc/03/78/62/563037862.db2.gz GITWRFKOHLWMRM-SFHVURJKSA-N 0 2 481.509 2.080 1 0 JEAFLN O=[P@@]([O-])(Oc1ccccc1)O[C@@H](CNS(=O)(=O)c1ccc(F)cc1)C[NH+]1CCOCC1 ZINC000040404315 563139890 /nfs/dbraw/zinc/13/98/90/563139890.db2.gz PRPFQUPNAOSQLR-SFHVURJKSA-N 0 2 474.447 2.001 1 0 JEAFLN O=c1c(C(c2ccccc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000008672430 562949853 /nfs/dbraw/zinc/94/98/53/562949853.db2.gz GSTAIHQKLFYJGY-ZDUSSCGKSA-N 0 2 456.549 2.383 1 0 JEAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@@H](CC(C)C)[P@@](=O)([O-])O ZINC000013733507 562985617 /nfs/dbraw/zinc/98/56/17/562985617.db2.gz SHCPGGYTZOGZJG-SLFFLAALSA-N 0 2 471.535 2.023 1 0 JEAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@@H](CC(C)C)[P@](=O)([O-])O ZINC000013733507 562985618 /nfs/dbraw/zinc/98/56/18/562985618.db2.gz SHCPGGYTZOGZJG-SLFFLAALSA-N 0 2 471.535 2.023 1 0 JEAFLN O=C([O-])C[C@H](NC(=O)CN1CCC[C@@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1cccnc1 ZINC000013436055 562962314 /nfs/dbraw/zinc/96/23/14/562962314.db2.gz RYILTXKXDOUWET-RXVVDRJESA-N 0 2 465.554 2.338 1 0 JEAFLN O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1ccc2c(c1)CCO2 ZINC000013436086 562962363 /nfs/dbraw/zinc/96/23/63/562962363.db2.gz VYVQCVGITLHGKO-AVRDEDQJSA-N 0 2 492.576 2.488 1 0 JEAFLN CCCC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000013733515 562985732 /nfs/dbraw/zinc/98/57/32/562985732.db2.gz FCGWBYAFJPFQLP-SLFFLAALSA-N 0 2 471.535 2.167 1 0 JEAFLN CCCC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000013733515 562985733 /nfs/dbraw/zinc/98/57/33/562985733.db2.gz FCGWBYAFJPFQLP-SLFFLAALSA-N 0 2 471.535 2.167 1 0 JEAFLN COc1ccc([C@H](CC(=O)[O-])N2CCN(CCCc3ccc4c([nH+]3)N[C@@H](O)CC4)C2=O)cn1 ZINC000027548550 563045865 /nfs/dbraw/zinc/04/58/65/563045865.db2.gz YSUOCWJZGZEUQT-OALUTQOASA-N 0 2 455.515 2.048 1 0 JEAFLN CCCC[C@@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000029405777 563102845 /nfs/dbraw/zinc/10/28/45/563102845.db2.gz FCGWBYAFJPFQLP-AABGKKOBSA-N 0 2 471.535 2.167 1 0 JEAFLN CCCC[C@@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000029405777 563102846 /nfs/dbraw/zinc/10/28/46/563102846.db2.gz FCGWBYAFJPFQLP-AABGKKOBSA-N 0 2 471.535 2.167 1 0 JEAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[NH2+][C@@H](CC(C)C)[P@@](=O)([O-])O ZINC000029414099 563103465 /nfs/dbraw/zinc/10/34/65/563103465.db2.gz SHCPGGYTZOGZJG-HSALFYBXSA-N 0 2 471.535 2.023 1 0 JEAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[NH2+][C@@H](CC(C)C)[P@](=O)([O-])O ZINC000029414099 563103466 /nfs/dbraw/zinc/10/34/66/563103466.db2.gz SHCPGGYTZOGZJG-HSALFYBXSA-N 0 2 471.535 2.023 1 0 JEAFLN CCCCc1c(O)n(Cc2ccc(Cl)c(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000034090837 563112058 /nfs/dbraw/zinc/11/20/58/563112058.db2.gz AGDIVNWAAZXBOL-UHFFFAOYSA-N 0 2 478.336 2.450 1 0 JEAFLN O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2C[NH2+]C[C@@H]2Cc2ccc(O)cc2)cc1O ZINC000003929209 562930011 /nfs/dbraw/zinc/93/00/11/562930011.db2.gz MKPSMRQVGPTYRL-BTYIYWSLSA-N 0 2 493.468 2.426 1 0 JEAFLN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1 ZINC000009540596 562956515 /nfs/dbraw/zinc/95/65/15/562956515.db2.gz KTXWKAKPOXCIRK-UHFFFAOYSA-N 0 2 457.599 2.170 3 0 JEAFLN O=c1c(C(c2ccc(Cl)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000013635515 562980121 /nfs/dbraw/zinc/98/01/21/562980121.db2.gz XLDKWDOFGNUSAO-NSHDSACASA-N 0 2 462.940 2.256 1 0 JEAFLN CN1CCN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc32)S1(=O)=O ZINC000040380058 563137483 /nfs/dbraw/zinc/13/74/83/563137483.db2.gz UWICSTGPMDAVEC-UHFFFAOYSA-N 0 2 456.459 2.112 1 0 JEAFLN O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1ccc2c(c1)OCO2 ZINC000013436082 562962349 /nfs/dbraw/zinc/96/23/49/562962349.db2.gz OAUKXLIBIFPGBT-PXNSSMCTSA-N 0 2 494.548 2.282 1 0 JEAFLN COc1ccc([C@H](CC(=O)[O-])N2CCN(CCCc3ccc4c([nH+]3)N[C@H](O)CC4)C2=O)cn1 ZINC000027548546 563045860 /nfs/dbraw/zinc/04/58/60/563045860.db2.gz YSUOCWJZGZEUQT-RBUKOAKNSA-N 0 2 455.515 2.048 1 0 JEAFLN COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N2CCN(C)CC2)c1 ZINC000028641907 563072726 /nfs/dbraw/zinc/07/27/26/563072726.db2.gz PSAOLCBZHAWXPR-UHFFFAOYSA-N 0 2 477.565 2.377 1 0 JEAFLN