smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NC(CO)(CO)CO)cccc43)cc2)n1	ZINC000005729434	561697749	/nfs/dbraw/zinc/69/77/49/561697749.db2.gz	GQHFXCLQGQUMNO-UHFFFAOYSA-N	-1	0	602.673	2.785	1	10		KFCFRM
Cc1cc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NC(CO)(CO)CO)cccc43)cc2)no1	ZINC000005729436	561697761	/nfs/dbraw/zinc/69/77/61/561697761.db2.gz	LZTRRHSDDPSGGT-UHFFFAOYSA-N	-1	0	577.619	2.674	1	10		KFCFRM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]Cc1cccc(F)c1[O-])C(C)C)C(=O)[O-]	ZINC000026832598	561823325	/nfs/dbraw/zinc/82/33/25/561823325.db2.gz	LTDNFXHFSYAUGE-FKBYEOEOSA-N	-1	0	519.639	2.696	1	10		KFCFRM
Nc1ccc(CCn2c3[nH]c(-c4ccc(OCC(=O)[O-])cc4)nc3c(=O)n(CCc3ccc(N)cc3)c2=O)cc1	ZINC000027851004	561886130	/nfs/dbraw/zinc/88/61/30/561886130.db2.gz	PAQHFWXGUKCBBX-UHFFFAOYSA-N	-1	0	540.580	2.667	1	10		KFCFRM
CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000028259338	561912042	/nfs/dbraw/zinc/91/20/42/561912042.db2.gz	JTAHAPZQPHVVTJ-WWBDFFFZSA-N	-1	0	725.691	2.789	1	10		KFCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]C[C@@H](F)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714216	561954830	/nfs/dbraw/zinc/95/48/30/561954830.db2.gz	AFUIMRFSSKKBHP-QGZVFWFLSA-N	-1	0	570.803	2.579	1	10		KFCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CCCN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000028714250	561954885	/nfs/dbraw/zinc/95/48/85/561954885.db2.gz	KYMYJDIPQZZZAK-QGZVFWFLSA-N	-1	0	552.813	2.631	1	10		KFCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]C[C@@H](F)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000028714271	561954893	/nfs/dbraw/zinc/95/48/93/561954893.db2.gz	ZCXXOBHMRHIAIP-QGZVFWFLSA-N	-1	0	570.803	2.579	1	10		KFCFRM
NN1C(=O)/C(=C/c2cc(I)c([O-])c(I)c2)SC1=S	ZINC000040860643	562080662	/nfs/dbraw/zinc/08/06/62/562080662.db2.gz	QXSWMUBYZNMABY-CLTKARDFSA-N	-1	0	504.112	2.676	1	10		KFCFRM
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)[O-])[C@@H](c1ccc(O)c(O)c1)O2	ZINC000042877242	560085707	/nfs/dbraw/zinc/08/57/07/560085707.db2.gz	YQEVPWOGQQZUKO-YKMFFSNCSA-N	-1	0	552.488	2.857	1	10	biogenic,in-vitro	KFCFRM
O=C(c1ccc(I)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCOCC1	ZINC000043543888	562649492	/nfs/dbraw/zinc/64/94/92/562649492.db2.gz	OXQQFZIKKBATND-UHFFFAOYSA-N	-1	0	530.369	2.569	1	10		KFCFRM
COC(=O)[C@H]1c2c(c(O)ccc2/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)[O-])O[C@@H]1c1ccc(O)c(O)c1	ZINC000044430609	562657592	/nfs/dbraw/zinc/65/75/92/562657592.db2.gz	NFOCYHUCMXEHDG-YKMFFSNCSA-N	-1	0	552.488	2.857	1	10		KFCFRM
CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049938475	562695343	/nfs/dbraw/zinc/69/53/43/562695343.db2.gz	JTAHAPZQPHVVTJ-OLRVMXJMSA-N	-1	0	725.691	2.789	1	10		KFCFRM
CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c([O-])c2[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O	ZINC000058590988	562700426	/nfs/dbraw/zinc/70/04/26/562700426.db2.gz	ZJSZPCRXLCONMI-CJPLAQBKSA-N	-1	0	680.596	2.580	1	10		KFCFRM
Cc1c(=O)c2cc(O)c([O-])cc2oc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1	ZINC000071334885	562719658	/nfs/dbraw/zinc/71/96/58/562719658.db2.gz	JBIXSWNPJLRXFU-FQEVSTJZSA-N	-1	0	500.507	2.739	1	10		KFCFRM
COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2oc3cc([O-])c(O)cc3c(=O)c2C)cc1	ZINC000071340619	562719811	/nfs/dbraw/zinc/71/98/11/562719811.db2.gz	XBUBVUQXOVKGMB-QFIPXVFZSA-N	-1	0	544.560	2.790	1	10		KFCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000089780953	562753691	/nfs/dbraw/zinc/75/36/91/562753691.db2.gz	OQELWPYFUNIEIP-QGZVFWFLSA-N	-1	0	552.813	2.631	1	10		KFCFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000089780958	562753674	/nfs/dbraw/zinc/75/36/74/562753674.db2.gz	OQELWPYFUNIEIP-KRWDZBQOSA-N	-1	0	552.813	2.631	1	10		KFCFRM
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN(C)C(=O)CCCS(N)(=O)=O)c4)c(=O)oc3c2C)OC1(C)C	ZINC000095539405	562755026	/nfs/dbraw/zinc/75/50/26/562755026.db2.gz	QRNRXSBSRXYRDB-KRILQTMBSA-N	-1	0	804.872	2.654	1	10		KFCFRM
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN(C)C(=O)CS(C)(=O)=O)c4)c(=O)oc3c2C)OC1(C)C	ZINC000095539541	562755099	/nfs/dbraw/zinc/75/50/99/562755099.db2.gz	QKQFJSWIVTUZTJ-KGXZHFCSSA-N	-1	0	775.830	2.630	1	10		KFCFRM
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN(C)C(=O)CNC(C)=O)c4)c(=O)oc3c2C)OC1(C)C	ZINC000095539559	562755149	/nfs/dbraw/zinc/75/51/49/562755149.db2.gz	CNKSLFPCEXWKAX-KRILQTMBSA-N	-1	0	754.790	2.722	1	10		KFCFRM
O=C(c1ccc(OC(F)F)cc1)N1CCC(Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2F)CC1	ZINC000095573399	562769698	/nfs/dbraw/zinc/76/96/98/562769698.db2.gz	AFYBKIQOAFZCQK-UHFFFAOYSA-N	-1	0	503.433	2.860	1	10		KFCFRM
O=C(c1cccc2c1OC(F)(F)O2)N1CCC(Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2F)CC1	ZINC000095574611	562770004	/nfs/dbraw/zinc/77/00/04/562770004.db2.gz	UXKKEEGNEDOSOQ-UHFFFAOYSA-N	-1	0	517.416	2.580	1	10		KFCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CCCN2)c1)c1cc(Br)cc(Br)c1[O-]	ZINC000096318550	562796513	/nfs/dbraw/zinc/79/65/13/562796513.db2.gz	WJNGRFDBJHFDKP-QGZVFWFLSA-N	-1	0	597.264	2.740	1	10		KFCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000096318551	562796522	/nfs/dbraw/zinc/79/65/22/562796522.db2.gz	WFUPBFSKWZGBJT-QGZVFWFLSA-N	-1	0	508.362	2.522	1	10		KFCFRM
COc1ccc([C@H]2SCC(=O)N2NC(=O)c2c([N-]S(C)(=O)=O)sc3c2CCCC3)cc1OC	ZINC000098082481	562805263	/nfs/dbraw/zinc/80/52/63/562805263.db2.gz	VGIGPXYGYKNSAX-OAQYLSRUSA-N	-1	0	511.647	2.935	1	10		KFCFRM
COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2c([N-]S(C)(=O)=O)sc3c2CCCC3)cc1OC	ZINC000098082482	562805293	/nfs/dbraw/zinc/80/52/93/562805293.db2.gz	VGIGPXYGYKNSAX-NRFANRHFSA-N	-1	0	511.647	2.935	1	10		KFCFRM
CC(C)CCn1c2ncccc2c([O-])c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4ccc(C(N)=O)cc4)ccc3N2)c1=O	ZINC000101043783	562808897	/nfs/dbraw/zinc/80/88/97/562808897.db2.gz	IJYSXOMWRYRKBY-UHFFFAOYSA-N	-1	0	625.689	2.577	1	10		KFCFRM
CC(C)CCn1c2ncccc2c([O-])c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4cccc(C(N)=O)c4)ccc3N2)c1=O	ZINC000101085920	562809038	/nfs/dbraw/zinc/80/90/38/562809038.db2.gz	UTQGOUSZJGBKSX-UHFFFAOYSA-N	-1	0	625.689	2.577	1	10		KFCFRM
COc1ccc(N2CCN(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CC2)cc1OC	ZINC000103231195	562818260	/nfs/dbraw/zinc/81/82/60/562818260.db2.gz	VGHUZIPBPMYVIG-UHFFFAOYSA-N	-1	0	593.656	2.662	1	10		KFCFRM
Cc1c(CC(=O)N[C@@H](CCO[N+](=O)[O-])C(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	ZINC000103232484	562818366	/nfs/dbraw/zinc/81/83/66/562818366.db2.gz	PEZKTNRRURINRK-NRFANRHFSA-N	-1	0	533.534	2.706	1	10		KFCFRM
Cc1c(CC(=O)N[C@H](CCO[N+](=O)[O-])C(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1	ZINC000103232488	562818378	/nfs/dbraw/zinc/81/83/78/562818378.db2.gz	PEZKTNRRURINRK-OAQYLSRUSA-N	-1	0	533.534	2.706	1	10		KFCFRM
Cc1c(CC(=O)N[C@@H](CCO[N+](=O)[O-])C(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	ZINC000103232497	562818401	/nfs/dbraw/zinc/81/84/01/562818401.db2.gz	GDEMRZBZXNJGFE-NRFANRHFSA-N	-1	0	533.534	2.706	1	10		KFCFRM
Cc1c(CC(=O)N[C@H](CCO[N+](=O)[O-])C(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	ZINC000103232499	562818383	/nfs/dbraw/zinc/81/83/83/562818383.db2.gz	GDEMRZBZXNJGFE-OAQYLSRUSA-N	-1	0	533.534	2.706	1	10		KFCFRM
CC(=O)Oc1c2ccccc2c(O)c2c1CCC[C@H]2n1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=N	ZINC000105500185	562825322	/nfs/dbraw/zinc/82/53/22/562825322.db2.gz	KHYITYJFSHBBLR-OQTLFWDSSA-N	-1	0	561.595	2.832	1	10		KFCFRM
CNC(=O)c1ccc(NS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c([O-])c4cccnc4n(CCC(C)C)c2=O)N3)cc1	ZINC000150541038	562844202	/nfs/dbraw/zinc/84/42/02/562844202.db2.gz	AHBSBDKERLHOSX-UHFFFAOYSA-N	-1	0	639.716	2.838	1	10		KFCFRM
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cc(O)c(O)c(O)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	ZINC000169338944	562860343	/nfs/dbraw/zinc/86/03/43/562860343.db2.gz	PRQVEKFDZDCBMA-XKXDIVCFSA-N	-1	0	551.504	2.661	1	10		KFCFRM
COc1ccc(COCCN(CCOc2ccccn2)c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)cc1	ZINC000653775553	562911943	/nfs/dbraw/zinc/91/19/43/562911943.db2.gz	UFVZJXHDOXRCBT-UHFFFAOYSA-N	-1	0	516.554	2.942	1	10		KFCFRM