smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc(Br)c1[O-] ZINC000226243915 569278750 /nfs/dbraw/zinc/27/87/50/569278750.db2.gz VODQMBOKTMZVDZ-UHFFFAOYSA-N -1 3 423.332 4.377 10 0 HIAEHM CC(C)c1ccc(NC(=O)N2CCc3nc(Cc4ccccc4F)[n-]c(=O)c3C2)cc1 ZINC000004719175 558918786 /nfs/dbraw/zinc/91/87/86/558918786.db2.gz PWKOUACGSRIKJM-UHFFFAOYSA-N -1 3 420.488 4.213 10 0 HIAEHM CCCOc1ccc(C(=O)NC(=S)Nc2cc(C)c([O-])c(Br)c2)cc1 ZINC000226244072 569278788 /nfs/dbraw/zinc/27/87/88/569278788.db2.gz RBNKUUPMZVPQJE-UHFFFAOYSA-N -1 3 423.332 4.379 10 0 HIAEHM CCN1CCC[C@@H]1CN(CCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241043 559068049 /nfs/dbraw/zinc/06/80/49/559068049.db2.gz SXPGGRXGGIDBPU-GOSISDBHSA-N -1 3 422.525 4.197 10 0 HIAEHM CCOc1c(Br)cc(Br)cc1CN[C@H](CC(C)C)C(=O)[O-] ZINC000043433746 520591118 /nfs/dbraw/zinc/59/11/18/520591118.db2.gz SWYUWLFBXOFORW-CYBMUJFWSA-N -1 3 423.145 4.199 10 0 HIAEHM Cc1ccc(NC(=O)N2CCc3nc(Cc4ccccc4C)[n-]c(=O)c3C2)cc1Cl ZINC000004383019 558484102 /nfs/dbraw/zinc/48/41/02/558484102.db2.gz GGDDPGPGHZFQRX-UHFFFAOYSA-N -1 3 422.916 4.221 10 0 HIAEHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC4CCCC4)CC3)cc2)cc1C ZINC000033115414 558761616 /nfs/dbraw/zinc/76/16/16/558761616.db2.gz OSMJGNKCDIHKIL-UHFFFAOYSA-N -1 3 412.555 4.195 10 0 HIAEHM CCOc1c(Br)cc(Br)cc1CN[C@@H](CC(C)C)C(=O)[O-] ZINC000043433744 520591935 /nfs/dbraw/zinc/59/19/35/520591935.db2.gz SWYUWLFBXOFORW-ZDUSSCGKSA-N -1 3 423.145 4.199 10 0 HIAEHM CCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)CCC1 ZINC000033277565 559040998 /nfs/dbraw/zinc/04/09/98/559040998.db2.gz ZVNTYKSDIZFICN-UHFFFAOYSA-N -1 3 400.544 4.052 10 0 HIAEHM c1ccc2nc(COc3ccc(OCc4ccccc4Cc4nnn[n-]4)cc3)ccc2c1 ZINC000003782943 571316268 /nfs/dbraw/zinc/31/62/68/571316268.db2.gz JELDFLOBXROBFH-UHFFFAOYSA-N -1 3 423.476 4.497 10 0 HIAEHM c1ccc2nc(COc3ccc(OCc4ccccc4Cc4nn[n-]n4)cc3)ccc2c1 ZINC000003782943 571316269 /nfs/dbraw/zinc/31/62/69/571316269.db2.gz JELDFLOBXROBFH-UHFFFAOYSA-N -1 3 423.476 4.497 10 0 HIAEHM CCOc1ccccc1C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000008186892 557774762 /nfs/dbraw/zinc/77/47/62/557774762.db2.gz BYRAFLVSMWCMJH-UHFFFAOYSA-N -1 3 402.406 4.014 10 0 HIAEHM Cc1onc(-c2ccccc2)c1C(=O)[N-]c1nnc(N(C)Cc2ccccc2)s1 ZINC000005133080 568984605 /nfs/dbraw/zinc/98/46/05/568984605.db2.gz YMSXBNHVSWFGAV-UHFFFAOYSA-N -1 3 405.483 4.390 10 0 aggregator HIAEHM CCCCS(=O)(=O)[N-]c1c(C)nn(COc2ccc(Cl)cc2Cl)c1C ZINC000032611731 520940184 /nfs/dbraw/zinc/94/01/84/520940184.db2.gz QKBLSXPHJLAMQP-UHFFFAOYSA-N -1 3 406.335 4.385 10 0 HIAEHM Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1[N-]S(=O)(=O)Cc1ccccc1 ZINC000028305200 526292057 /nfs/dbraw/zinc/29/20/57/526292057.db2.gz RZNPCRBPGYNOOS-UHFFFAOYSA-N -1 3 407.898 4.283 10 0 HIAEHM CCC[C@H]1[C@@H]2C(=O)N(c3ccccc3)C([O-])=C2ON1c1ccc(Cl)c(Cl)c1 ZINC000100208388 559131877 /nfs/dbraw/zinc/13/18/77/559131877.db2.gz XOGPKSZIPVZNBU-BZSNNMDCSA-N -1 3 405.281 4.472 10 0 HIAEHM Cc1cc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc(Br)c1[O-] ZINC000226243538 569278860 /nfs/dbraw/zinc/27/88/60/569278860.db2.gz FDWOUVNSCRBCEI-UHFFFAOYSA-N -1 3 413.724 4.172 10 0 HIAEHM CCC[C@H]1[C@H]2C(=O)N(c3ccccc3)C([O-])=C2ON1c1ccc(Cl)c(Cl)c1 ZINC000013467548 558533486 /nfs/dbraw/zinc/53/34/86/558533486.db2.gz XOGPKSZIPVZNBU-KSZLIROESA-N -1 3 405.281 4.472 10 0 HIAEHM CCN1CCC[C@H]1CN(CCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241044 559068044 /nfs/dbraw/zinc/06/80/44/559068044.db2.gz SXPGGRXGGIDBPU-SFHVURJKSA-N -1 3 422.525 4.197 10 0 HIAEHM COc1ccc(Sc2ccc(Cl)cc2N2CCN(CC(=O)[O-])[C@H](C)C2)cc1 ZINC000003961882 132269545 /nfs/dbraw/zinc/26/95/45/132269545.db2.gz RXLKHTMQOSDEFY-CQSZACIVSA-N -1 3 406.935 4.095 10 0 HIAEHM CCCOc1cccc(C(=O)NC(=S)Nc2cc(C)c([O-])c(Br)c2)c1 ZINC000226243886 569278770 /nfs/dbraw/zinc/27/87/70/569278770.db2.gz LDGHANSCNGVUIH-UHFFFAOYSA-N -1 3 423.332 4.379 10 0 HIAEHM CCCCS(=O)(=O)[N-]c1c(C)nn(COc2cccc(C(F)(F)F)c2)c1C ZINC000032610210 520940307 /nfs/dbraw/zinc/94/03/07/520940307.db2.gz ZPSARUOCNMHKGH-UHFFFAOYSA-N -1 3 405.442 4.097 10 0 HIAEHM Cc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(C3CCCCC3)CC2)cc1 ZINC000032946572 526217668 /nfs/dbraw/zinc/21/76/68/526217668.db2.gz FAQAUFODWQSQIP-UHFFFAOYSA-N -1 3 421.541 4.400 10 0 HIAEHM C[C@H](NC[C@H](O)C[P@](=O)([O-])Cc1ccccc1)c1ccc(Cl)c(Cl)c1 ZINC000031393671 558750303 /nfs/dbraw/zinc/75/03/03/558750303.db2.gz ZODSPDOOCZZEIM-BBRMVZONSA-N -1 3 402.258 4.476 10 0 in-vitro HIAEHM O=C(CC1CCCC1)N1CCC(c2nnc(C(=O)[N-]c3ccccc3F)s2)CC1 ZINC000033272958 559034430 /nfs/dbraw/zinc/03/44/30/559034430.db2.gz KBWSLDUFZGCVIN-UHFFFAOYSA-N -1 3 416.522 4.216 10 0 HIAEHM CCC[C@H]1[C@H]2C(=O)N(c3ccccc3)C([O-])=C2ON1c1ccc(Cl)c(Cl)c1 ZINC000102924712 559153590 /nfs/dbraw/zinc/15/35/90/559153590.db2.gz XOGPKSZIPVZNBU-RCCFBDPRSA-N -1 3 405.281 4.472 10 0 HIAEHM O=C([O-])CCCCN1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000722974633 558891378 /nfs/dbraw/zinc/89/13/78/558891378.db2.gz ZETGNIQINMJAAY-UHFFFAOYSA-N -1 3 422.525 4.244 10 0 HIAEHM CCC[C@H]1[C@@H]2C(=O)N(c3ccccc3)C([O-])=C2ON1c1ccc(Cl)c(Cl)c1 ZINC000136741204 559278533 /nfs/dbraw/zinc/27/85/33/559278533.db2.gz XOGPKSZIPVZNBU-OKZBNKHCSA-N -1 3 405.281 4.472 10 0 HIAEHM Cc1cc(NC(=O)COc2ccc(Br)cc2)cc(Br)c1[O-] ZINC000226243179 569278628 /nfs/dbraw/zinc/27/86/28/569278628.db2.gz FDPFJGNXXAWFJZ-UHFFFAOYSA-N -1 3 415.081 4.243 10 0 HIAEHM