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(CN1C(=O)c2ccccc2S1(=O)=O)[N-]N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000008438377 553034284 /nfs/dbraw/zinc/03/42/84/553034284.db2.gz GKYYYAMRLNMLQP-NTEUORMPSA-N -1 3 504.527 1.672 50 10 KDCAHM COc1ccc(N2CCN(C(=O)c3cnc4ccc(S(=O)(=O)N5CCOCC5)cc4c3[O-])CC2)cc1 ZINC000009434195 553263800 /nfs/dbraw/zinc/26/38/00/553263800.db2.gz PRYANBAVWOZQNB-UHFFFAOYSA-N -1 3 512.588 1.520 50 10 KDCAHM O=C(CN1C(=O)c2ccccc2S1(=O)=O)[N-]N1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000009850836 553312854 /nfs/dbraw/zinc/31/28/54/553312854.db2.gz GPTMYWQENPJGCK-NTEUORMPSA-N -1 3 504.527 1.672 50 10 KDCAHM COc1ccc(N2C(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)C(=O)[N-]C2=S)cc1 ZINC000020411204 553646270 /nfs/dbraw/zinc/64/62/70/553646270.db2.gz LUZAWFWYHUDGEO-UWKDKTGGSA-N -1 3 510.572 1.883 50 10 biogenic KDCAHM CCCN1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CN(C)CCN32)C1=O ZINC000020566737 553673589 /nfs/dbraw/zinc/67/35/89/553673589.db2.gz ASSLEEJVAOWINN-XYSGSMRZSA-N -1 3 522.562 1.112 50 10 KDCAHM O=C(CN1C(=O)c2ccccc2S1(=O)=O)[N-]N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000033248690 553911716 /nfs/dbraw/zinc/91/17/16/553911716.db2.gz GKYYYAMRLNMLQP-ZROIWOOFSA-N -1 3 504.527 1.672 50 10 KDCAHM CCCN1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CN(C)CCN32)C1=O ZINC000035435275 554054692 /nfs/dbraw/zinc/05/46/92/554054692.db2.gz ASSLEEJVAOWINN-WPNIOXTASA-N -1 3 522.562 1.112 50 10 KDCAHM COc1c([O-])c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079189421 553667408 /nfs/dbraw/zinc/66/74/08/553667408.db2.gz OMRCJXOKYUNZAT-IRPRPKMMSA-N -1 3 628.625 1.985 50 10 biogenic KDCAHM COc1c([O-])c(CN2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079189762 553667351 /nfs/dbraw/zinc/66/73/51/553667351.db2.gz MYFHQHLVBUBDLG-HETCPIBUSA-N -1 3 550.992 1.083 50 10 biogenic KDCAHM COc1c([O-])c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079190117 553667734 /nfs/dbraw/zinc/66/77/34/553667734.db2.gz XGFMWAPENHISKM-LMDIQUGSSA-N -1 3 571.410 1.428 50 10 biogenic KDCAHM COc1c([O-])c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079193178 553668659 /nfs/dbraw/zinc/66/86/59/553668659.db2.gz YJGFOEMLJCZCLE-IRPRPKMMSA-N -1 3 592.645 1.707 50 10 biogenic KDCAHM CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CN(C)CCN32)C1=O ZINC000097968092 553927480 /nfs/dbraw/zinc/92/74/80/553927480.db2.gz DPZSDJSIFQOLBC-GFCAVMEOSA-N -1 3 564.643 1.442 50 10 KDCAHM CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CN(C)CCN32)C1=O ZINC000097968093 553927370 /nfs/dbraw/zinc/92/73/70/553927370.db2.gz DPZSDJSIFQOLBC-QDUHJBTASA-N -1 3 564.643 1.442 50 10 KDCAHM COc1ccc(N2C(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)C(=O)[N-]C2=S)cc1 ZINC000100754335 554466795 /nfs/dbraw/zinc/46/67/95/554466795.db2.gz LUZAWFWYHUDGEO-PNDHZVEESA-N -1 3 510.572 1.883 50 10 biogenic KDCAHM COc1c([O-])c(CN2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170621996 1066347993 /nfs/dbraw/zinc/34/79/93/1066347993.db2.gz MYFHQHLVBUBDLG-BBHWFCGFSA-N -1 3 550.992 1.083 50 10 KDCAHM COc1c([O-])c(CN2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170621997 1066348271 /nfs/dbraw/zinc/34/82/71/1066348271.db2.gz MYFHQHLVBUBDLG-XAVDYEFOSA-N -1 3 550.992 1.083 50 10 KDCAHM COc1c([O-])c(CN2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170621998 1066348094 /nfs/dbraw/zinc/34/80/94/1066348094.db2.gz MYFHQHLVBUBDLG-AYVSOXKKSA-N -1 3 550.992 1.083 50 10 KDCAHM COc1c([O-])c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622003 1066348357 /nfs/dbraw/zinc/34/83/57/1066348357.db2.gz OMRCJXOKYUNZAT-VZDGRSKNSA-N -1 3 628.625 1.985 50 10 KDCAHM COc1c([O-])c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622004 1066348411 /nfs/dbraw/zinc/34/84/11/1066348411.db2.gz OMRCJXOKYUNZAT-QTEOSMIKSA-N -1 3 628.625 1.985 50 10 KDCAHM COc1c([O-])c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622005 1066348041 /nfs/dbraw/zinc/34/80/41/1066348041.db2.gz OMRCJXOKYUNZAT-PDYHCGRXSA-N -1 3 628.625 1.985 50 10 KDCAHM COc1c([O-])c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622036 1066348438 /nfs/dbraw/zinc/34/84/38/1066348438.db2.gz XGFMWAPENHISKM-IUNNBOQFSA-N -1 3 571.410 1.428 50 10 KDCAHM COc1c([O-])c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622037 1066348814 /nfs/dbraw/zinc/34/88/14/1066348814.db2.gz XGFMWAPENHISKM-AIFCFFMESA-N -1 3 571.410 1.428 50 10 KDCAHM COc1c([O-])c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000170622038 1066348776 /nfs/dbraw/zinc/34/87/76/1066348776.db2.gz XGFMWAPENHISKM-DBPUZLCNSA-N -1 3 571.410 1.428 50 10 KDCAHM CCN1CCN2c3ccc(NC=C4C(=O)[N-]C(=O)N(C(C)C)C4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 ZINC000245326861 572233074 /nfs/dbraw/zinc/23/30/74/572233074.db2.gz MMPCPWSTMDGFJB-MTGKDYNDSA-N -1 3 551.604 1.413 50 10 KDCAHM CC[N@H+]1CCN2c3ccc(NC=C4C(=O)[N-]C(=O)N(C(C)C)C4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 ZINC000245326861 572233071 /nfs/dbraw/zinc/23/30/71/572233071.db2.gz MMPCPWSTMDGFJB-MTGKDYNDSA-N -1 3 551.604 1.413 50 10 KDCAHM