smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]C(=Cc1nc2ccccc2s1)c1sccc1Br ZINC000104284474 219369729 /nfs/dbraw/zinc/36/97/29/219369729.db2.gz YCUQIMDMUGUBCO-UHFFFAOYSA-N -1 3 338.251 4.546 10 0 EJAEHM O=c1c2ccc(OCc3ccccc3)cc2occ1-c1ccc([O-])cc1 ZINC000013555059 563701504 /nfs/dbraw/zinc/70/15/04/563701504.db2.gz BUGRUMLINLUCCV-UHFFFAOYSA-N -1 3 344.366 4.745 10 0 EJAEHM S=C1CC(c2cccc(Br)c2)=Nc2ccccc2[N-]1 ZINC000003651519 210072609 /nfs/dbraw/zinc/07/26/09/210072609.db2.gz WKLCRCKTSIBQSL-UHFFFAOYSA-N -1 3 331.238 4.713 10 0 EJAEHM Cc1ccc(-c2cc(=O)[n-]c(Nc3ccccc3C(F)(F)F)n2)cc1 ZINC000057342059 214420201 /nfs/dbraw/zinc/42/02/01/214420201.db2.gz TZHWVFGAKMFQTA-UHFFFAOYSA-N -1 3 345.324 4.508 10 0 EJAEHM O=C1S/C(=C\c2cccc3ccccc23)C(=O)N1c1ccc([O-])cc1 ZINC000039860467 213243943 /nfs/dbraw/zinc/24/39/43/213243943.db2.gz SHKWQDZIZQZKLO-PDGQHHTCSA-N -1 3 347.395 4.786 10 0 EJAEHM CCCOc1ccc2ccccc2c1CNCc1ccc(C(=O)[O-])cc1 ZINC000020930690 212190425 /nfs/dbraw/zinc/19/04/25/212190425.db2.gz XUWXTWFVKDIDOA-UHFFFAOYSA-N -1 3 349.430 4.617 10 0 EJAEHM CCCCN(CCCC)c1c2c(nc3ccc(C(=O)[O-])cc31)CCC2 ZINC000004226636 210146859 /nfs/dbraw/zinc/14/68/59/210146859.db2.gz XPCZFVSMFNLFOM-UHFFFAOYSA-N -1 3 340.467 4.828 10 0 EJAEHM COc1c([O-])cc2oc(-c3cc(O)cc(O)c3)cc2c1CC=C(C)C ZINC000101775560 219163388 /nfs/dbraw/zinc/16/33/88/219163388.db2.gz BILBQNGVYFSUOZ-UHFFFAOYSA-N -1 3 340.375 4.734 10 0 biogenic EJAEHM Cc1ccc(-c2cc(=O)[n-]c(Nc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000057342063 201138422 /nfs/dbraw/zinc/13/84/22/201138422.db2.gz GCTYMXZAYLGONG-UHFFFAOYSA-N -1 3 345.324 4.508 10 0 EJAEHM COC(=O)c1cc2c(cncc2Oc2ccc(-c3ccccc3)cc2)[n-]1 ZINC000202093245 241039405 /nfs/dbraw/zinc/03/94/05/241039405.db2.gz UGGHUZUYYXXTFV-UHFFFAOYSA-N -1 3 344.370 4.809 10 0 EJAEHM O=C([O-])c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000011833702 211254786 /nfs/dbraw/zinc/25/47/86/211254786.db2.gz LVLFRFFNPLOMON-UHFFFAOYSA-N -1 3 331.415 4.587 10 0 EJAEHM Cc1ccc([C@H](NCc2ccccc2)[C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000053995104 214209956 /nfs/dbraw/zinc/20/99/56/214209956.db2.gz FPLVGQAIYDGXMD-VXKWHMMOSA-N -1 3 345.442 4.694 10 0 EJAEHM Cc1cc(N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2ccc(C(=O)[O-])cc2n1 ZINC000004226520 210146946 /nfs/dbraw/zinc/14/69/46/210146946.db2.gz ZZNLUUMTKFDDOD-BTYIYWSLSA-N -1 3 338.451 4.646 10 0 EJAEHM [O-]C(=Cc1nc2ccccc2s1)c1ccc(Br)s1 ZINC000034940299 213002095 /nfs/dbraw/zinc/00/20/95/213002095.db2.gz SAHVQXWWQHSGNE-UHFFFAOYSA-N -1 3 338.251 4.546 10 0 EJAEHM C/C(=C\c1nsc([N-]c2ccc(Cl)cc2Cl)n1)NC(C)C ZINC000103573576 219314089 /nfs/dbraw/zinc/31/40/89/219314089.db2.gz FDSPRNPZSLUEQL-RMKNXTFCSA-N -1 3 343.283 4.947 10 0 EJAEHM Cc1ccc([C@@H](NCc2ccccc2)[C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000053995105 202664558 /nfs/dbraw/zinc/66/45/58/202664558.db2.gz FPLVGQAIYDGXMD-FCHUYYIVSA-N -1 3 345.442 4.694 10 0 EJAEHM FC(F)(F)c1cc(-c2cc(Cl)ccc2Cl)nc(=S)[n-]1 ZINC000217033105 241234391 /nfs/dbraw/zinc/23/43/91/241234391.db2.gz HRINCYFOOCMSJO-UHFFFAOYSA-N -1 3 325.142 4.758 10 0 EJAEHM Cc1ccc([C@@H](NCc2ccccc2)[C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000053995103 214210150 /nfs/dbraw/zinc/21/01/50/214210150.db2.gz FPLVGQAIYDGXMD-FGZHOGPDSA-N -1 3 345.442 4.694 10 0 EJAEHM CCN/C(C)=C/c1nsc([N-]c2ccc(Cl)cc2Cl)n1 ZINC000103573559 219314740 /nfs/dbraw/zinc/31/47/40/219314740.db2.gz RRMDDNUXGDMRKP-SOFGYWHQSA-N -1 3 329.256 4.559 10 0 EJAEHM CCCN/C(C)=C/c1nsc([N-]c2ccc(Cl)cc2Cl)n1 ZINC000103573568 219314679 /nfs/dbraw/zinc/31/46/79/219314679.db2.gz NAWVIRUSZPQGJU-VQHVLOKHSA-N -1 3 343.283 4.949 10 0 EJAEHM COc1ccc(-c2cnc(-c3c([O-])c(C)nc4ccccc43)o2)cc1 ZINC000000053812 209391481 /nfs/dbraw/zinc/39/14/81/209391481.db2.gz CSSKAXZUWOYTFA-UHFFFAOYSA-N -1 3 332.359 4.579 10 0 EJAEHM Cc1cccc(-c2cc(=O)[n-]c(Nc3ccccc3C(F)(F)F)n2)c1 ZINC000057341907 201139131 /nfs/dbraw/zinc/13/91/31/201139131.db2.gz ZJIZABMPMCQJHT-UHFFFAOYSA-N -1 3 345.324 4.508 10 0 EJAEHM O=C(Nc1cccc(Cl)c1)c1[n-]nc2c1CSc1ccccc1-2 ZINC000006723775 564096437 /nfs/dbraw/zinc/09/64/37/564096437.db2.gz ZSBVJKVNJZKMJC-UHFFFAOYSA-N -1 3 341.823 4.588 10 0 EJAEHM O=C(Nc1cccc(Cl)c1)c1n[n-]c2c1CSc1ccccc1-2 ZINC000006723775 564096438 /nfs/dbraw/zinc/09/64/38/564096438.db2.gz ZSBVJKVNJZKMJC-UHFFFAOYSA-N -1 3 341.823 4.588 10 0 EJAEHM Cc1ccc([C@H](NCc2ccccc2)[C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000053995102 214210111 /nfs/dbraw/zinc/21/01/11/214210111.db2.gz FPLVGQAIYDGXMD-YADHBBJMSA-N -1 3 345.442 4.694 10 0 EJAEHM Cc1cc(N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2cc(C(=O)[O-])ccc2n1 ZINC000004226478 210146643 /nfs/dbraw/zinc/14/66/43/210146643.db2.gz LLFZRONGQNLMHY-BTYIYWSLSA-N -1 3 338.451 4.646 10 0 EJAEHM O=C(Nc1ccccc1[O-])OCC1c2ccccc2-c2ccccc21 ZINC000104841345 219425746 /nfs/dbraw/zinc/42/57/46/219425746.db2.gz WYHCGXXOVZRLGB-UHFFFAOYSA-N -1 3 331.371 4.753 10 0 EJAEHM Cc1ccc(/C=C\c2nc(-c3ccccc3[O-])n(-c3ccccc3)n2)o1 ZINC000038185496 213205339 /nfs/dbraw/zinc/20/53/39/213205339.db2.gz OFDHAJPRXHFCMB-YPKPFQOOSA-N -1 3 343.386 4.712 10 0 EJAEHM [O-]C(=Cc1c(F)cccc1Cl)c1sccc1Br ZINC000104285718 204103166 /nfs/dbraw/zinc/10/31/66/204103166.db2.gz OQNDLRQMURTDCZ-UHFFFAOYSA-N -1 3 333.609 4.729 10 0 EJAEHM O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1[O-] ZINC000000006168 560176642 /nfs/dbraw/zinc/17/66/42/560176642.db2.gz KRHJDJMOIKRPNN-UHFFFAOYSA-N -1 3 330.693 4.708 10 0 in-vitro EJAEHM O=c1cc(C(F)(F)F)nc(Nc2ccc(Oc3ccccc3)cc2)[n-]1 ZINC000071405449 563964319 /nfs/dbraw/zinc/96/43/19/563964319.db2.gz LXGIXEPHXBDYHX-UHFFFAOYSA-N -1 3 347.296 4.737 10 0 EJAEHM CCOc1c(Cl)cc(C(=O)Nc2ccc(C)cc2[O-])cc1Cl ZINC000021025774 202060798 /nfs/dbraw/zinc/06/07/98/202060798.db2.gz NECHYMIXRYKJGK-UHFFFAOYSA-N -1 3 340.206 4.658 10 0 EJAEHM COC(=O)c1cc2c(cncc2Nc2ccc(-c3ccccc3)cc2)[n-]1 ZINC000202089227 241040191 /nfs/dbraw/zinc/04/01/91/241040191.db2.gz PHTBDVMQXFPOJT-UHFFFAOYSA-N -1 3 343.386 4.760 10 0 EJAEHM Cc1cccc(-c2cc(=O)[n-]c(Nc3ccc(C(F)(F)F)cc3)n2)c1 ZINC000057341912 201139582 /nfs/dbraw/zinc/13/95/82/201139582.db2.gz CMTRJCPJBPNANG-UHFFFAOYSA-N -1 3 345.324 4.508 10 0 EJAEHM COc1c(C2=Cc3ccc(O)cc3OC2)ccc([O-])c1CC=C(C)C ZINC000014819466 564024012 /nfs/dbraw/zinc/02/40/12/564024012.db2.gz CBCNITCGKSLSCT-UHFFFAOYSA-N -1 3 338.403 4.548 10 0 biogenic EJAEHM [O-]/N=c1\oc2cc3c(cc2c2c1CCCC2)CCC1(CCCCC1)O3 ZINC000137517067 564129544 /nfs/dbraw/zinc/12/95/44/564129544.db2.gz MTPNKJNLYOJGGR-XDOYNYLZSA-N -1 3 339.435 4.629 10 0 EJAEHM