smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(C(C)C)cc3)cc2)nn1	ZINC000003096213	552287179	/nfs/dbraw/zinc/28/71/79/552287179.db2.gz	PNMYXAODHJGWND-MKMNVTDBSA-N	-1	0	511.629	3.936	10	0		KHAERM
O=C([N-]S(=O)(=O)c1ccccc1Cl)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1	ZINC000003173102	552299625	/nfs/dbraw/zinc/29/96/25/552299625.db2.gz	KPYDIEWIOFRCBL-UHFFFAOYSA-N	-1	0	508.784	3.523	10	0		KHAERM
CC[C@@H](COCCOc1c(I)cc(I)c(NC(C)=O)c1I)C(=O)[O-]	ZINC000004213578	561694187	/nfs/dbraw/zinc/69/41/87/561694187.db2.gz	YMFIJXDFAPHJIN-VIFPVBQESA-N	-1	0	673.023	3.965	10	0	in-man	KHAERM
CCN(C(=O)CCC(=O)[O-])c1c(I)cc(I)c(NC)c1I	ZINC000004216612	561694553	/nfs/dbraw/zinc/69/45/53/561694553.db2.gz	IGSPYLOKMDUVEX-UHFFFAOYSA-N	-1	0	627.986	3.760	10	0	in-man	KHAERM
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C	ZINC000004654782	560199180	/nfs/dbraw/zinc/19/91/80/560199180.db2.gz	FLWNVTUDIWPFJL-ZJTSJXPUSA-N	-1	0	590.025	3.869	10	0	in-vitro	KHAERM
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	ZINC000004654785	560199177	/nfs/dbraw/zinc/19/91/77/560199177.db2.gz	UZHGFJZFJRMSOS-NANZAVOOSA-N	-1	0	569.607	3.524	10	0	in-vitro	KHAERM
CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]5(C)C(=O)[O-])OC1=O	ZINC000008234231	561705365	/nfs/dbraw/zinc/70/53/65/561705365.db2.gz	CJHYXUPCGHKJOO-AYOTXDKCSA-N	-1	0	646.818	3.573	10	0	in-vitro	KHAERM
CC[C@H](COCCOc1c(I)cc(I)c(NC(C)=O)c1I)C(=O)[O-]	ZINC000011680721	561709704	/nfs/dbraw/zinc/70/97/04/561709704.db2.gz	YMFIJXDFAPHJIN-SECBINFHSA-N	-1	0	673.023	3.965	10	0	in-man	KHAERM
CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@H](C(=O)[O-])[C@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000012506693	553382333	/nfs/dbraw/zinc/38/23/33/553382333.db2.gz	ZQKYAXPZIZMLGM-DMJCMNNJSA-N	-1	0	512.588	3.905	10	0		KHAERM
Cc1ccccc1S(=O)(=O)Nc1ccc2nc(N3CCN(c4ccccn4)CC3)cc(C(=O)[O-])c2c1	ZINC000033256378	553915628	/nfs/dbraw/zinc/91/56/28/553915628.db2.gz	MFWKLXYUDWNYPQ-UHFFFAOYSA-N	-1	0	503.584	3.764	10	0		KHAERM
O=C1CCNC(=O)CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2[O-])CCN1	ZINC000034799842	562040753	/nfs/dbraw/zinc/04/07/53/562040753.db2.gz	KAVCIWPHSSAORZ-UHFFFAOYSA-N	-1	0	512.198	3.821	10	0		KHAERM
CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1	ZINC000039193938	562072876	/nfs/dbraw/zinc/07/28/76/562072876.db2.gz	GYETWAWIKBOMPE-OAQYLSRUSA-N	-1	0	510.634	3.802	10	0	in-vitro	KHAERM
CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(=O)(=O)c4ccccc4)ccc3c2c1)C(=O)[O-]	ZINC000040914758	562083931	/nfs/dbraw/zinc/08/39/31/562083931.db2.gz	XWRCGYJBDCRHCY-JOCHJYFZSA-N	-1	0	502.570	3.774	10	0		KHAERM
Cc1ccc(S(=O)(=O)N(CCCC(=O)[O-])C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc32)cc1	ZINC000059127262	554381160	/nfs/dbraw/zinc/38/11/60/554381160.db2.gz	VYTOBATYLKBDAR-UHFFFAOYSA-O	-1	0	585.680	3.563	10	0		KHAERM
CC(C)[C@]12O[C@@H](C[C@H](O)CC(=O)[O-])CCN1[C@@](O)(c1ccc(F)cc1)[C@]1(c3ccccc3)O[C@@]12C(=O)Nc1ccccc1	ZINC000067664886	554532978	/nfs/dbraw/zinc/53/29/78/554532978.db2.gz	SKRXFJSNBQVBSO-IPEYSMSUSA-N	-1	0	590.648	3.957	10	0	in-vitro	KHAERM
CC(C)[C@@]12O[C@@H](C[C@H](O)CC(=O)[O-])CCN1[C@@](O)(c1ccc(F)cc1)[C@]1(c3ccccc3)O[C@@]12C(=O)Nc1ccccc1	ZINC000067664888	554533052	/nfs/dbraw/zinc/53/30/52/554533052.db2.gz	SKRXFJSNBQVBSO-BIPCMMJCSA-N	-1	0	590.648	3.957	10	0	in-vitro	KHAERM
CC(C)[C@@]1(O)N2CC[C@H](C[C@H](O)CC(=O)[O-])O[C@]2(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1	ZINC000067664891	554532958	/nfs/dbraw/zinc/53/29/58/554532958.db2.gz	MVZMCOIMLLJPJD-YTVNLCGNSA-N	-1	0	590.648	3.957	10	0	in-vitro	KHAERM
C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)[O-])[C@H](O)[C@H]1OC(=O)/C(C)=C/CC[C@](C)(O)C=C	ZINC000067910831	519082250	/nfs/dbraw/zinc/08/22/50/519082250.db2.gz	BSTJXYXEZBMPBY-PNUGRXCISA-N	-1	0	678.816	3.988	10	0		KHAERM
C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)[O-])[C@H](O)[C@H]1OC(=O)/C(C)=C/CC[C@](C)(O)C=C	ZINC000067910833	290678650	/nfs/dbraw/zinc/67/86/50/290678650.db2.gz	BSTJXYXEZBMPBY-KNFXVEENSA-N	-1	0	678.816	3.988	10	0		KHAERM
Cc1c2c(c(C)c(C)c1S(=O)(=O)NC(=N)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-])OC(C)(C)C2	ZINC000071788257	553638286	/nfs/dbraw/zinc/63/82/86/553638286.db2.gz	LTSOZKJGTVRGPM-QFIPXVFZSA-N	-1	0	574.700	3.678	10	0		KHAERM
COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCC(=O)[O-])C(C)C)cc2ccccc21	ZINC000071788428	553638858	/nfs/dbraw/zinc/63/88/58/553638858.db2.gz	LBTCIKIYJVOSFD-HEWUYBSCSA-N	-1	0	616.715	3.511	10	0		KHAERM
C[N+](C)(C)[C@@H](CSS(C)(=O)=O)C(=O)Nc1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000072131314	717133801	/nfs/dbraw/zinc/13/38/01/717133801.db2.gz	NFSNTXBKOPVECW-QFIPXVFZSA-O	-1	0	571.653	3.675	10	0		KHAERM
C[N+](C)(C)[C@H](CSS(C)(=O)=O)C(=O)Nc1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000072131315	717133514	/nfs/dbraw/zinc/13/35/14/717133514.db2.gz	NFSNTXBKOPVECW-JOCHJYFZSA-O	-1	0	571.653	3.675	10	0		KHAERM
CO[C@H]1[C@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	ZINC000072693277	553652021	/nfs/dbraw/zinc/65/20/21/553652021.db2.gz	YJQPYGGHQPGBLI-NRCOOORZSA-N	-1	0	612.632	3.627	10	0		KHAERM
CC(=O)O[C@@H]1C(=O)C2=C([C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)[O-])[C@@]12C	ZINC000073170140	553652172	/nfs/dbraw/zinc/65/21/72/553652172.db2.gz	OEHYQHPDUCRLMW-FSBNWQDISA-N	-1	0	574.711	3.673	10	0	biogenic	KHAERM
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077271851	553656704	/nfs/dbraw/zinc/65/67/04/553656704.db2.gz	ZUTLXLYYUSGCQH-OIDPFDPZSA-N	-1	0	734.774	3.664	10	0	in-vitro	KHAERM
COc1cccc2c1c([N-]S(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(NC(=O)CO)c1	ZINC000095572189	562769322	/nfs/dbraw/zinc/76/93/22/562769322.db2.gz	JVBQEIRQUCWMTR-UHFFFAOYSA-N	-1	0	506.993	3.540	10	0		KHAERM
CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@H](C(=O)[O-])[C@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000097100463	553758256	/nfs/dbraw/zinc/75/82/56/553758256.db2.gz	OHSCCJGQFCHGBV-DMJCMNNJSA-N	-1	0	512.588	3.905	10	0		KHAERM
CC(C)(C)OC(=O)NCCNC(=O)O[C@@H]1C[C@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000097972145	553966079	/nfs/dbraw/zinc/96/60/79/553966079.db2.gz	PFVAFJSUWCTINJ-UZUQRXQVSA-N	-1	0	539.585	3.714	10	0		KHAERM
CC(C)(C)OC(=O)NCCNC(=O)O[C@H]1C[C@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000097972146	553965999	/nfs/dbraw/zinc/96/59/99/553965999.db2.gz	PFVAFJSUWCTINJ-GAJHUEQPSA-N	-1	0	539.585	3.714	10	0		KHAERM
CC(C)(C)OC(=O)NCCNC(=O)O[C@H]1C[C@@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000097972148	553966022	/nfs/dbraw/zinc/96/60/22/553966022.db2.gz	PFVAFJSUWCTINJ-SBUREZEXSA-N	-1	0	539.585	3.714	10	0		KHAERM
COC(=O)[C@H](CO[P@@](=O)([O-])OC[C@@H](COCc1ccccc1)OCc1ccccc1)NC(=O)OC(C)(C)C	ZINC000100033071	554187147	/nfs/dbraw/zinc/18/71/47/554187147.db2.gz	RGPHKRSAWJCNEC-PKTZIBPZSA-N	-1	0	553.545	3.989	10	0		KHAERM
COC(=O)[C@@H](CO[P@@](=O)([O-])OC[C@@H](COCc1ccccc1)OCc1ccccc1)NC(=O)OC(C)(C)C	ZINC000100033073	554187175	/nfs/dbraw/zinc/18/71/75/554187175.db2.gz	RGPHKRSAWJCNEC-DHIUTWEWSA-N	-1	0	553.545	3.989	10	0		KHAERM
COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)[O-])N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@H]1C[C@H]1CCCCC3	ZINC000100073798	554203154	/nfs/dbraw/zinc/20/31/54/554203154.db2.gz	IVROMYPOGKZNLP-ALCRNJQQSA-N	-1	0	554.644	3.717	10	0		KHAERM
COc1ncc(-c2ccc3ncnc(N4CCOCC4)c3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1F	ZINC000103264463	562821952	/nfs/dbraw/zinc/82/19/52/562821952.db2.gz	BITYGNDFPWCLCP-UHFFFAOYSA-N	-1	0	513.526	3.616	10	0		KHAERM
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)CCCC(=O)OCCCc3ccccc3)cc2)no1	ZINC000103592385	555452739	/nfs/dbraw/zinc/45/27/39/555452739.db2.gz	YTMNCROBPIATNX-UHFFFAOYSA-N	-1	0	544.655	3.943	10	0		KHAERM
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000150340551	571457818	/nfs/dbraw/zinc/45/78/18/571457818.db2.gz	QUINXAFKWYKRPT-FNGAAQSASA-N	-1	0	811.767	3.599	10	0		KHAERM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000162620415	571532540	/nfs/dbraw/zinc/53/25/40/571532540.db2.gz	PSSMFCODGOWOEB-XEHBOBCLSA-N	-1	0	733.723	3.683	10	0		KHAERM
CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)[N-]S(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O	ZINC000164528615	562849640	/nfs/dbraw/zinc/84/96/40/562849640.db2.gz	MLSQGNCUYAMAHD-ITNVBOSISA-N	-1	0	838.878	3.857	10	0	fda	KHAERM
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O	ZINC000164888446	562849758	/nfs/dbraw/zinc/84/97/58/562849758.db2.gz	ULVBLFBUTQMAGZ-RTNCXNSASA-N	-1	0	805.969	3.592	10	0	investigational	KHAERM
CCCC[C@@]1(CC)CS(=O)(=O)c2cc(C[NH2+]C(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@H](c2ccccc2)N1	ZINC000168043656	571552937	/nfs/dbraw/zinc/55/29/37/571552937.db2.gz	CZGVOBIGEBDYTP-NSOVKSMOSA-N	-1	0	546.686	3.908	10	0		KHAERM
CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)[O-])COC1(C)C	ZINC000169722865	571559592	/nfs/dbraw/zinc/55/95/92/571559592.db2.gz	AUPKCQXNRAZESL-GOTSBHOMSA-N	-1	0	538.597	3.674	10	0		KHAERM
CCC(=O)OC[C@@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])OC(=O)CC	ZINC000204012308	571569397	/nfs/dbraw/zinc/56/93/97/571569397.db2.gz	UBRSJTOZGCTSGZ-SBUREZEXSA-N	-1	0	529.611	3.987	10	0		KHAERM
CCC(=O)OC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])OC(=O)CC	ZINC000204012324	571569390	/nfs/dbraw/zinc/56/93/90/571569390.db2.gz	UBRSJTOZGCTSGZ-HXOBKFHXSA-N	-1	0	529.611	3.987	10	0		KHAERM
CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@@H](C(=O)[O-])[C@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000215156397	571583431	/nfs/dbraw/zinc/58/34/31/571583431.db2.gz	ZQKYAXPZIZMLGM-RQBNJVACSA-N	-1	0	512.588	3.905	10	0		KHAERM
CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@@H](C(=O)[O-])[C@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000215157877	571583422	/nfs/dbraw/zinc/58/34/22/571583422.db2.gz	OHSCCJGQFCHGBV-RQBNJVACSA-N	-1	0	512.588	3.905	10	0		KHAERM
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C	ZINC000242425606	572197287	/nfs/dbraw/zinc/19/72/87/572197287.db2.gz	BQINRMWEELRCNX-ADUWZWJASA-N	-1	0	522.679	3.953	10	0		KHAERM
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C	ZINC000253537204	572300125	/nfs/dbraw/zinc/30/01/25/572300125.db2.gz	BQINRMWEELRCNX-HBTBUZNYSA-N	-1	0	522.679	3.953	10	0		KHAERM
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C	ZINC000253537205	572300113	/nfs/dbraw/zinc/30/01/13/572300113.db2.gz	BQINRMWEELRCNX-KMZLXKPKSA-N	-1	0	522.679	3.953	10	0		KHAERM
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C	ZINC000253537206	572300148	/nfs/dbraw/zinc/30/01/48/572300148.db2.gz	BQINRMWEELRCNX-ODQJYLNRSA-N	-1	0	522.679	3.953	10	0		KHAERM
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C	ZINC000253537207	572300133	/nfs/dbraw/zinc/30/01/33/572300133.db2.gz	BQINRMWEELRCNX-XHTUTJJISA-N	-1	0	522.679	3.953	10	0		KHAERM
CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@H](C(=O)[O-])[C@@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000407986859	572156493	/nfs/dbraw/zinc/15/64/93/572156493.db2.gz	OHSCCJGQFCHGBV-JVFUWBCBSA-N	-1	0	512.588	3.905	10	0		KHAERM
CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@@H](C(=O)[O-])[C@@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000407986877	572156444	/nfs/dbraw/zinc/15/64/44/572156444.db2.gz	OHSCCJGQFCHGBV-KNOQFWTLSA-N	-1	0	512.588	3.905	10	0		KHAERM
CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@H](C(=O)[O-])[C@@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000407987114	572157205	/nfs/dbraw/zinc/15/72/05/572157205.db2.gz	ZQKYAXPZIZMLGM-JVFUWBCBSA-N	-1	0	512.588	3.905	10	0		KHAERM
CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@@H](C(=O)[O-])[C@@H](c2cncs2)N1C(=O)OCc1ccccc1	ZINC000407987115	572157221	/nfs/dbraw/zinc/15/72/21/572157221.db2.gz	ZQKYAXPZIZMLGM-KNOQFWTLSA-N	-1	0	512.588	3.905	10	0		KHAERM
COc1cc([C@@H](CC(=O)[O-])c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c21	ZINC000584905599	562905874	/nfs/dbraw/zinc/90/58/74/562905874.db2.gz	ZDNGJXBUEQNFBQ-GCJKJVERSA-N	-1	0	550.637	3.864	10	0	in-vitro	KHAERM