smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2C(=O)[O-])cc1 ZINC000034807533 555907904 /nfs/dbraw/zinc/90/79/04/555907904.db2.gz IJYVDSXEAORJEH-VSKRKVRLSA-N -2 3 444.443 3.445 40 0 IGABHL CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(I)c1[O-] ZINC000408630747 556001780 /nfs/dbraw/zinc/00/17/80/556001780.db2.gz CKFWGASUHOPTSI-WDZFZDKYSA-N -2 3 448.238 3.305 40 0 IGABHL COc1cc(/C=N/c2ccc([O-])cc2)cc(I)c1OCC(=O)[O-] ZINC000137410733 556723959 /nfs/dbraw/zinc/72/39/59/556723959.db2.gz NFBJJAARERCABI-QGMBQPNBSA-N -2 3 427.194 3.219 40 0 IGABHL COc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c1 ZINC000223756070 557509697 /nfs/dbraw/zinc/50/96/97/557509697.db2.gz YEGZCBLUJPVZSV-UHFFFAOYSA-N -2 3 436.486 3.436 40 0 IGABHL CCc1nnc(S/C(=C\c2cc(I)c([O-])c(OC)c2)C(=O)[O-])o1 ZINC000408633294 556007609 /nfs/dbraw/zinc/00/76/09/556007609.db2.gz XPSLCNNETQHMOX-POHAHGRESA-N -2 3 448.238 3.169 40 0 IGABHL Cc1nnc(SC(=Cc2cc(Cl)cc(I)c2[O-])C(=O)[O-])[nH]1 ZINC000409193050 556992710 /nfs/dbraw/zinc/99/27/10/556992710.db2.gz HMTRRHFZKBQZNA-OQFOIZHKSA-N -2 3 437.646 3.295 40 0 IGABHL Cc1n[nH]c(SC(=Cc2cc(Cl)cc(I)c2[O-])C(=O)[O-])n1 ZINC000409193050 556992711 /nfs/dbraw/zinc/99/27/11/556992711.db2.gz HMTRRHFZKBQZNA-OQFOIZHKSA-N -2 3 437.646 3.295 40 0 IGABHL CC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000104497077 557456555 /nfs/dbraw/zinc/45/65/55/557456555.db2.gz RZBICIHXRAOOIY-WBVHZDCISA-N -2 3 446.688 3.426 40 0 IGABHL CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)[O-])C(=O)[O-] ZINC000001549629 556741879 /nfs/dbraw/zinc/74/18/79/556741879.db2.gz NTCCRGGIJNDEAB-IRXDYDNUSA-N -2 3 428.316 3.323 40 0 investigational IGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1C(=O)N1CCC(C)CC1 ZINC000014398919 557436440 /nfs/dbraw/zinc/43/64/40/557436440.db2.gz QDPLFYGLHVRORG-UHFFFAOYSA-N -2 3 432.498 3.066 40 0 IGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2)cc1 ZINC000223755902 557509412 /nfs/dbraw/zinc/50/94/12/557509412.db2.gz WKHUEMMDICDIEY-UHFFFAOYSA-N -2 3 448.522 3.305 40 0 IGABHL COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c1 ZINC000016097097 556582808 /nfs/dbraw/zinc/58/28/08/556582808.db2.gz MUSZKJUTSYHJDU-UHFFFAOYSA-N -2 3 448.522 3.305 40 0 IGABHL Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])cc2)cc1 ZINC000006156124 557126480 /nfs/dbraw/zinc/12/64/80/557126480.db2.gz ZKCWDXWYHUSYGY-QBTDHISASA-N -2 3 426.494 3.257 40 0 IGABHL CC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000103769329 557139922 /nfs/dbraw/zinc/13/99/22/557139922.db2.gz BWLUUODADOFQTF-DOTOQJQBSA-N -2 3 446.688 3.426 40 0 IGABHL CC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000059416468 557822828 /nfs/dbraw/zinc/82/28/28/557822828.db2.gz BWLUUODADOFQTF-RDJZCZTQSA-N -2 3 446.688 3.426 40 0 IGABHL COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1C(=O)[O-] ZINC000009500162 569296967 /nfs/dbraw/zinc/29/69/67/569296967.db2.gz PFENJNKAHWXPSP-BDTNDASRSA-N -2 3 444.443 3.445 40 0 IGABHL COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2C(=O)[O-])cc1 ZINC000101193606 556758784 /nfs/dbraw/zinc/75/87/84/556758784.db2.gz IJYVDSXEAORJEH-FKBYEOEOSA-N -2 3 444.443 3.445 40 0 IGABHL CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000216242534 557141101 /nfs/dbraw/zinc/14/11/01/557141101.db2.gz VPZJRBPEPZWCAK-UHFFFAOYSA-N -2 3 435.552 3.405 40 0 IGABHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769411 557139978 /nfs/dbraw/zinc/13/99/78/557139978.db2.gz HAJBYVOIZBOIHX-IEBWSBKVSA-N -2 3 425.872 3.254 40 0 IGABHL CCCc1nc(C)n2[n-]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000000538309 555510411 /nfs/dbraw/zinc/51/04/11/555510411.db2.gz OLJAPHMBAMBVKL-UHFFFAOYSA-N -2 3 426.484 3.116 40 0 in-man IGABHL COc1cc2c(cc1OC)[C@@H](c1c(=O)[n-]c(=S)n(CCc3ccccc3)c1[O-])NCC2 ZINC000101870466 568936647 /nfs/dbraw/zinc/93/66/47/568936647.db2.gz VXIAXDWKYJMSQQ-FQEVSTJZSA-N -2 3 439.537 3.106 40 0 IGABHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c(C)c1 ZINC000013948213 556343741 /nfs/dbraw/zinc/34/37/41/556343741.db2.gz JQCXPVKDQCSYNU-UHFFFAOYSA-N -2 3 446.554 3.312 40 0 IGABHL CC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000103769321 557139970 /nfs/dbraw/zinc/13/99/70/557139970.db2.gz BWLUUODADOFQTF-NVXWUHKLSA-N -2 3 446.688 3.426 40 0 IGABHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769415 557140235 /nfs/dbraw/zinc/14/02/35/557140235.db2.gz HAJBYVOIZBOIHX-MJGOQNOKSA-N -2 3 425.872 3.254 40 0 IGABHL O=S(=O)(Cc1ccccc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020459528 527197412 /nfs/dbraw/zinc/19/74/12/527197412.db2.gz SLYZNXCHARHPRN-UHFFFAOYSA-N -2 3 437.930 3.478 40 0 IGABHL COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1C(=O)[O-] ZINC000009500159 569296973 /nfs/dbraw/zinc/29/69/73/569296973.db2.gz PFENJNKAHWXPSP-FKBYEOEOSA-N -2 3 444.443 3.445 40 0 IGABHL O=C1[N-]C(=O)C(=Cc2cc(Br)c([O-])c(I)c2)S1 ZINC000408737447 557230698 /nfs/dbraw/zinc/23/06/98/557230698.db2.gz ATPFOGIFZFDEGM-XVNBXDOJSA-N -2 3 426.029 3.083 40 0 IGABHL O=S(=O)(Cc1ccccc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000030866726 556512531 /nfs/dbraw/zinc/51/25/31/556512531.db2.gz ALMXVVQKYIQFRJ-UHFFFAOYSA-N -2 3 437.930 3.478 40 0 IGABHL COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000014224224 556393740 /nfs/dbraw/zinc/39/37/40/556393740.db2.gz LELUWKXBRORLKH-UHFFFAOYSA-N -2 3 436.486 3.436 40 0 IGABHL CC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000104497074 557456487 /nfs/dbraw/zinc/45/64/87/557456487.db2.gz RZBICIHXRAOOIY-NVXWUHKLSA-N -2 3 446.688 3.426 40 0 IGABHL CCCc1nc(SC(=Cc2cc(Br)c(N3CCOCC3)o2)C(=O)[O-])n[n-]1 ZINC000408633139 556007523 /nfs/dbraw/zinc/00/75/23/556007523.db2.gz WJKZHGOAMWKJKU-XFXZXTDPSA-N -2 3 443.323 3.167 40 0 IGABHL CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000014153278 557423905 /nfs/dbraw/zinc/42/39/05/557423905.db2.gz YCMWSKHIJHTJPJ-UHFFFAOYSA-N -2 3 445.522 3.111 40 0 IGABHL COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1C(=O)[O-] ZINC000035844188 524535509 /nfs/dbraw/zinc/53/55/09/524535509.db2.gz PFENJNKAHWXPSP-VSKRKVRLSA-N -2 3 444.443 3.445 40 0 IGABHL O=S(=O)(Cc1ccc(Cl)cc1)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020454054 527190696 /nfs/dbraw/zinc/19/06/96/527190696.db2.gz JALKGUANFAYABH-UHFFFAOYSA-N -2 3 437.930 3.478 40 0 IGABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1 ZINC000408546626 555801768 /nfs/dbraw/zinc/80/17/68/555801768.db2.gz GEHJAIQDTLVBCV-UHFFFAOYSA-N -2 3 445.522 3.111 40 0 IGABHL CCc1nc(SC(=Cc2ccc(OC)c(I)c2)C(=O)[O-])n[n-]1 ZINC000408630815 556001634 /nfs/dbraw/zinc/00/16/34/556001634.db2.gz CWMTZGFQBBTRGN-XFFZJAGNSA-N -2 3 431.255 3.198 40 0 IGABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccccc3)cc2)cc1 ZINC000014224184 556393689 /nfs/dbraw/zinc/39/36/89/556393689.db2.gz DSJJCHZPVVEJCX-UHFFFAOYSA-N -2 3 432.523 3.438 40 0 IGABHL COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1C(=O)[O-] ZINC000013805877 556743047 /nfs/dbraw/zinc/74/30/47/556743047.db2.gz PFENJNKAHWXPSP-FSSWDIPSSA-N -2 3 444.443 3.445 40 0 IGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1C ZINC000020493366 525083486 /nfs/dbraw/zinc/08/34/86/525083486.db2.gz NXJYFUOPPZLWAO-UHFFFAOYSA-N -2 3 433.511 3.000 40 0 IGABHL COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2C(=O)[O-])cc1 ZINC000013803831 556743195 /nfs/dbraw/zinc/74/31/95/556743195.db2.gz IJYVDSXEAORJEH-FSSWDIPSSA-N -2 3 444.443 3.445 40 0 IGABHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000059416506 557822819 /nfs/dbraw/zinc/82/28/19/557822819.db2.gz HAJBYVOIZBOIHX-HKUYNNGSSA-N -2 3 425.872 3.254 40 0 IGABHL CCCc1nc(SC(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408632809 556004891 /nfs/dbraw/zinc/00/48/91/556004891.db2.gz SYENQSVRCDOYEY-KPKJPENVSA-N -3 3 442.291 3.201 40 0 IGABHL CC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000103769325 557140017 /nfs/dbraw/zinc/14/00/17/557140017.db2.gz BWLUUODADOFQTF-WBVHZDCISA-N -2 3 446.688 3.426 40 0 IGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1OC ZINC000016097098 557469237 /nfs/dbraw/zinc/46/92/37/557469237.db2.gz WOKMTIKHYZWCNQ-UHFFFAOYSA-N -2 3 448.522 3.305 40 0 IGABHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769420 557140251 /nfs/dbraw/zinc/14/02/51/557140251.db2.gz HAJBYVOIZBOIHX-PKOBYXMFSA-N -2 3 425.872 3.254 40 0 IGABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1F ZINC000032587880 569243466 /nfs/dbraw/zinc/24/34/66/569243466.db2.gz HUAVFJLPVCETTG-UHFFFAOYSA-N -2 3 436.486 3.436 40 0 IGABHL COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2C(=O)[O-])cc1 ZINC000009307453 569295254 /nfs/dbraw/zinc/29/52/54/569295254.db2.gz IJYVDSXEAORJEH-BDTNDASRSA-N -2 3 444.443 3.445 40 0 IGABHL CCCc1nc(SC(=Cc2ccc(OCC(=O)OCC)c(OCC)c2)C(=O)[O-])n[n-]1 ZINC000408630708 556001688 /nfs/dbraw/zinc/00/16/88/556001688.db2.gz CDVZRBFQGDTVOE-WJDWOHSUSA-N -2 3 435.502 3.316 40 0 IGABHL Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])cc2)cc1 ZINC000006156123 557126427 /nfs/dbraw/zinc/12/64/27/557126427.db2.gz ZKCWDXWYHUSYGY-ITKAJJHTSA-N -2 3 426.494 3.257 40 0 IGABHL Cc1cc(C)nc(-n2nc3[n-]c(COc4ccc(Cl)cc4Cl)cc(=O)c3c2[O-])n1 ZINC000009926403 557193831 /nfs/dbraw/zinc/19/38/31/557193831.db2.gz ZNROQLDDFNZEIC-UHFFFAOYSA-N -2 3 432.267 3.300 40 0 IGABHL CC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000016138914 568871744 /nfs/dbraw/zinc/87/17/44/568871744.db2.gz RZBICIHXRAOOIY-RDJZCZTQSA-N -2 3 446.688 3.426 40 0 IGABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000216400936 557145297 /nfs/dbraw/zinc/14/52/97/557145297.db2.gz IJMJHUWMHYVNGA-UHFFFAOYSA-N -2 3 433.511 3.082 40 0 IGABHL CC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000016138913 568871884 /nfs/dbraw/zinc/87/18/84/568871884.db2.gz RZBICIHXRAOOIY-DOTOQJQBSA-N -2 3 446.688 3.426 40 0 IGABHL Cc1nnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2)s1 ZINC000027986968 568895310 /nfs/dbraw/zinc/89/53/10/568895310.db2.gz ZBDXBNINDAGJHA-UHFFFAOYSA-N -2 3 438.556 3.065 40 0 IGABHL COc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000223757041 557509906 /nfs/dbraw/zinc/50/99/06/557509906.db2.gz BNUCPNAPCZSJBA-UHFFFAOYSA-N -2 3 436.486 3.436 40 0 IGABHL COc1cc2c(cc1OC)[C@H](c1c(=O)[n-]c(=S)n(CCc3ccccc3)c1[O-])NCC2 ZINC000101870463 568936624 /nfs/dbraw/zinc/93/66/24/568936624.db2.gz VXIAXDWKYJMSQQ-HXUWFJFHSA-N -2 3 439.537 3.106 40 0 IGABHL COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)ccc1F ZINC000408677169 556071108 /nfs/dbraw/zinc/07/11/08/556071108.db2.gz ARPYZSOANHRONN-UHFFFAOYSA-N -2 3 436.486 3.436 40 0 IGABHL O=S(=O)(Cc1cccc(Cl)c1)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000044904524 556679557 /nfs/dbraw/zinc/67/95/57/556679557.db2.gz WXGAPRGIIUXLEN-UHFFFAOYSA-N -2 3 437.930 3.478 40 0 IGABHL