smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)c(=O)n(C)c1=O	ZINC000002634300	552140554	/nfs/dbraw/zinc/14/05/54/552140554.db2.gz	RDMZILJTAIEKAY-UHFFFAOYSA-N	-1	3	520.951	0.838	50	0		KCAAHM
COCCCN(C(=O)Cn1[n-]c(=O)c2ccccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	ZINC000003428025	552384728	/nfs/dbraw/zinc/38/47/28/552384728.db2.gz	YUUWMBQEXGDWNR-UHFFFAOYSA-N	-1	3	506.519	0.240	50	0		KCAAHM
COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(=O)c-3c2[O-])cc(O)c1OC	ZINC000003978463	565086582	/nfs/dbraw/zinc/08/65/82/565086582.db2.gz	LNQCUTNLHUQZLR-OZJWLQQPSA-N	-1	3	522.459	0.076	50	0	biogenic,in-vitro	KCAAHM
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CNC(=N)c3ccncc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000004217317	552450033	/nfs/dbraw/zinc/45/00/33/552450033.db2.gz	WRFCGBVLTRJBKN-QSNWEANLSA-N	-1	3	510.576	0.486	50	0	in-man	KCAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)CC1	ZINC000004794134	552485913	/nfs/dbraw/zinc/48/59/13/552485913.db2.gz	URNGKEKCNJCQAE-UHFFFAOYSA-N	-1	3	553.085	0.754	50	0		KCAAHM
CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[n-]c4=O)C3)CC2)cc1	ZINC000004794265	552486138	/nfs/dbraw/zinc/48/61/38/552486138.db2.gz	PZDGWKQRHCQEDT-SFHVURJKSA-N	-1	3	503.581	0.324	50	0		KCAAHM
CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[n-]c4=O)C3)CC2)cc1	ZINC000004794267	552486175	/nfs/dbraw/zinc/48/61/75/552486175.db2.gz	PZDGWKQRHCQEDT-GOSISDBHSA-N	-1	3	503.581	0.324	50	0		KCAAHM
COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(=O)[n-]c1=O	ZINC000015940679	553543204	/nfs/dbraw/zinc/54/32/04/553543204.db2.gz	FOLHEUSVGCUFIQ-SANMLTNESA-N	-1	3	520.546	0.766	50	0		KCAAHM
COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c(=O)[n-]c1=O	ZINC000015940681	553543260	/nfs/dbraw/zinc/54/32/60/553543260.db2.gz	FOLHEUSVGCUFIQ-AREMUKBSSA-N	-1	3	520.546	0.766	50	0		KCAAHM
O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000017546243	553597700	/nfs/dbraw/zinc/59/77/00/553597700.db2.gz	QWJPWZFRYMAAFU-UHFFFAOYSA-N	-1	3	553.615	0.993	50	0		KCAAHM
CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)CC1	ZINC000020280458	553630982	/nfs/dbraw/zinc/63/09/82/553630982.db2.gz	SUAZQKRBNUGFMC-UHFFFAOYSA-N	-1	3	508.553	0.377	50	0		KCAAHM
COCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000033032973	553891694	/nfs/dbraw/zinc/89/16/94/553891694.db2.gz	CSNRVMYDDUEEAZ-UHFFFAOYSA-N	-1	3	507.588	0.871	50	0		KCAAHM
CN(CC(=O)N1CCOCC1)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1	ZINC000033033046	553891638	/nfs/dbraw/zinc/89/16/38/553891638.db2.gz	DIFCSBHVOCNFKV-UHFFFAOYSA-N	-1	3	501.609	0.828	50	0		KCAAHM
CN(CC(=O)N1CCOCC1)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccs2)c1	ZINC000033033313	553892111	/nfs/dbraw/zinc/89/21/11/553892111.db2.gz	BJIXSHUFTQHONN-UHFFFAOYSA-N	-1	3	507.638	0.889	50	0		KCAAHM
CN(C)C(=O)CN1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccccc3)c2)CC1	ZINC000033264016	553916967	/nfs/dbraw/zinc/91/69/67/553916967.db2.gz	UGHPETWPJIFXIU-UHFFFAOYSA-N	-1	3	514.652	0.743	50	0		KCAAHM
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)CNC(=N)c3ccncc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000044123009	554301298	/nfs/dbraw/zinc/30/12/98/554301298.db2.gz	WRFCGBVLTRJBKN-RQXXJAGISA-N	-1	3	510.576	0.486	50	0		KCAAHM
CCN(C(=O)COC(=O)CC[N-]S(=O)(=O)c1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	ZINC000072138440	553644576	/nfs/dbraw/zinc/64/45/76/553644576.db2.gz	VDSOYIUQAYYXCA-UHFFFAOYSA-N	-1	3	547.565	0.571	50	0		KCAAHM
CN(CC(=O)N1CCN(C)CC1)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1	ZINC000096495049	553754830	/nfs/dbraw/zinc/75/48/30/553754830.db2.gz	KROUZSZAOUQAQE-UHFFFAOYSA-N	-1	3	514.652	0.743	50	0		KCAAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)cc1	ZINC000100229958	554255278	/nfs/dbraw/zinc/25/52/78/554255278.db2.gz	DLPHLZJFUQCQAR-LJQANCHMSA-N	-1	3	527.437	0.825	50	0		KCAAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)cc1	ZINC000100229961	554255232	/nfs/dbraw/zinc/25/52/32/554255232.db2.gz	DLPHLZJFUQCQAR-IBGZPJMESA-N	-1	3	527.437	0.825	50	0		KCAAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)cc1	ZINC000100229976	554255251	/nfs/dbraw/zinc/25/52/51/554255251.db2.gz	QOZRKGQBAWMURF-HXUWFJFHSA-N	-1	3	538.464	0.627	50	0		KCAAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)cc1	ZINC000100229978	554255643	/nfs/dbraw/zinc/25/56/43/554255643.db2.gz	QOZRKGQBAWMURF-FQEVSTJZSA-N	-1	3	538.464	0.627	50	0		KCAAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1	ZINC000102051459	554871400	/nfs/dbraw/zinc/87/14/00/554871400.db2.gz	CMUTUECQBJOWQT-UHFFFAOYSA-N	-1	3	523.369	0.671	50	0		KCAAHM
COC(=O)Cn1c(=O)c(C(=O)COC(=O)C[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(N)n(Cc2ccccc2)c1=O	ZINC000103059822	555240396	/nfs/dbraw/zinc/24/03/96/555240396.db2.gz	QJSJGIFBIUXOAE-UHFFFAOYSA-N	-1	3	613.432	0.825	50	0		KCAAHM
O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	ZINC000103129135	555297514	/nfs/dbraw/zinc/29/75/14/555297514.db2.gz	CKBMPJPSMAJCMX-UHFFFAOYSA-N	-1	3	536.566	0.919	50	0		KCAAHM
C[C@H](NC(=O)[C@H](N)Cc1cc(I)c([O-])c(I)c1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO	ZINC000150345410	571459896	/nfs/dbraw/zinc/45/98/96/571459896.db2.gz	HVAFERGAOGMJBF-RVHYNSKXSA-N	-1	3	765.387	0.270	50	0		KCAAHM
C[C@H](NC(=O)[C@H](N)Cc1cc(I)c([O-])c(I)c1)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCO	ZINC000150345414	571459871	/nfs/dbraw/zinc/45/98/71/571459871.db2.gz	HVAFERGAOGMJBF-IWMITWMQSA-N	-1	3	765.387	0.270	50	0		KCAAHM
COc1cc(CCNS(C)(=O)=O)c(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	ZINC000150386989	571469651	/nfs/dbraw/zinc/46/96/51/571469651.db2.gz	JTJIGSWYBOYLOF-UHFFFAOYSA-N	-1	3	648.782	0.454	50	0		KCAAHM
C[C@H](NC(=O)[C@@H](N)Cc1cc(I)c([O-])c(I)c1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO	ZINC000215932248	571588378	/nfs/dbraw/zinc/58/83/78/571588378.db2.gz	HVAFERGAOGMJBF-JHVJFLLYSA-N	-1	3	765.387	0.270	50	0		KCAAHM
C[C@H](NC(=O)[C@@H](N)Cc1cc(I)c([O-])c(I)c1)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCO	ZINC000255977565	572304420	/nfs/dbraw/zinc/30/44/20/572304420.db2.gz	HVAFERGAOGMJBF-ONGXBYRLSA-N	-1	3	765.387	0.270	50	0		KCAAHM
C[C@@H](O)[C@@H]1NC(=O)c2cc(ccc2[O-])Oc2ccc(cc2)C[C@@H](C(=O)NCc2[nH]nc3c2CCC3)NC(=O)[C@H](C)NC1=O	ZINC000952856312	1066248109	/nfs/dbraw/zinc/24/81/09/1066248109.db2.gz	DRTXRSRLULCDFY-VIROWZCLSA-N	-1	3	590.637	0.738	50	0		KCAAHM
CCc1nc(C)c(CC(=O)N2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(c(OC)c3)OCCn3cc(nn3)CC2)c(=O)[n-]1	ZINC000952857083	1066252399	/nfs/dbraw/zinc/25/23/99/1066252399.db2.gz	XLIZSINVMWXSQO-FZAOUCEASA-N	-1	3	757.849	0.682	50	0		KCAAHM
C[C@@H](O)[C@@H]1NC(=O)c2cc(ccc2[O-])Oc2ccc(cc2)C[C@@H](C(=O)NC2CC2)NC(=O)[C@H](C)NC1=O	ZINC000952969594	1066276436	/nfs/dbraw/zinc/27/64/36/1066276436.db2.gz	BEAAIUADIZTSDC-WPCGYXSLSA-N	-1	3	510.547	0.488	50	0		KCAAHM