smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@H+](Cc1cccc(OCCN2CCN(C(=O)c3cccnc3)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000014968380	523318714	/nfs/dbraw/zinc/31/87/14/523318714.db2.gz	JAKJNBCDUKYLQW-QFIPXVFZSA-N	1	1	451.571	1.629	10	0		JDAEMO
COCC[NH+]1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)CC1	ZINC000011838652	555831875	/nfs/dbraw/zinc/83/18/75/555831875.db2.gz	AYDVBSWRNHRDBI-DEOSSOPVSA-N	1	1	450.583	1.835	10	0		JDAEMO
CC[N@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1cccs1)CC2	ZINC000014743702	521657486	/nfs/dbraw/zinc/65/74/86/521657486.db2.gz	XDODDZHKIRKFCY-KRWDZBQOSA-N	1	1	459.616	1.933	10	0		JDAEMO
O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1	ZINC000036256033	527670722	/nfs/dbraw/zinc/67/07/22/527670722.db2.gz	SYROAEMOMLXJAG-HSZRJFAPSA-N	1	1	460.594	1.981	10	0		JDAEMO
COCC[NH+]1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)CC1	ZINC000011838654	555831895	/nfs/dbraw/zinc/83/18/95/555831895.db2.gz	AYDVBSWRNHRDBI-XMMPIXPASA-N	1	1	450.583	1.835	10	0		JDAEMO
Cc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CC[NH2+]CC2)Cc2ccc(F)cc2)cc1	ZINC000015868922	556047119	/nfs/dbraw/zinc/04/71/19/556047119.db2.gz	UTTDPPWLZWWAAA-UHFFFAOYSA-N	1	1	455.577	1.560	10	0		JDAEMO
Cc1ccc(S(=O)(=O)N(CC[N@@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CCNCC2)cc1	ZINC000015869002	556048079	/nfs/dbraw/zinc/04/80/79/556048079.db2.gz	QJNSSBOPVLTGHG-FQEVSTJZSA-N	1	1	472.677	1.095	10	0		JDAEMO
COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccccc3)[N@H+]2C)CC1	ZINC000035442339	560079460	/nfs/dbraw/zinc/07/94/60/560079460.db2.gz	XTBFVTURZGXKLG-XJUOHMSHSA-N	1	1	456.587	1.252	10	0	biogenic	JDAEMO
CC(C)(C)C(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1(C)C	ZINC000034967245	569673731	/nfs/dbraw/zinc/67/37/31/569673731.db2.gz	ZEMIJUDPLILVNQ-ATNYBXOESA-N	1	1	463.556	1.324	10	0	in-vitro	JDAEMO
Cc1[nH+]ccn1C[C@H](C)C(=O)N1CCN(Cc2noc(CCC(=O)N3CCC(C)CC3)n2)CC1	ZINC000020936496	195253120	/nfs/dbraw/zinc/25/31/20/195253120.db2.gz	CDGLZEKCGGZFQC-IBGZPJMESA-N	1	1	471.606	1.746	10	0		JDAEMO
CC[N@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1cccs1)CC2	ZINC000014743701	521639540	/nfs/dbraw/zinc/63/95/40/521639540.db2.gz	XDODDZHKIRKFCY-QGZVFWFLSA-N	1	1	459.616	1.933	10	0		JDAEMO
Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC[N@H+]2CCCC[C@@H]2C)c1	ZINC000045945249	524186896	/nfs/dbraw/zinc/18/68/96/524186896.db2.gz	UWSZJWUNSVSLCN-NRFANRHFSA-N	1	1	450.649	1.990	10	0		JDAEMO
Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC[N@@H+]2CCCC[C@@H]2C)c1	ZINC000045945249	524186902	/nfs/dbraw/zinc/18/69/02/524186902.db2.gz	UWSZJWUNSVSLCN-NRFANRHFSA-N	1	1	450.649	1.990	10	0		JDAEMO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCC[NH+]1CCOCC1	ZINC000020378153	526665675	/nfs/dbraw/zinc/66/56/75/526665675.db2.gz	UKNFVKCFMWOCIH-UHFFFAOYSA-N	1	1	474.565	1.864	10	0		JDAEMO
Cn1nc(C(=O)NCCC[NH+]2CCOCC2)c2c1CCN(C(=O)c1c[nH]c3ccccc13)C2	ZINC000014750930	527543910	/nfs/dbraw/zinc/54/39/10/527543910.db2.gz	HOSBAYWNPMPXMC-UHFFFAOYSA-N	1	1	450.543	1.552	10	0		JDAEMO
Cc1ccc(S(=O)(=O)N(CC[N@@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)cc1	ZINC000015869001	556047858	/nfs/dbraw/zinc/04/78/58/556047858.db2.gz	QJNSSBOPVLTGHG-HXUWFJFHSA-N	1	1	472.677	1.095	10	0		JDAEMO
C[N@H+]1[C@@H]2CCN(Cc3cccc(OC(F)(F)F)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCC(O)CC1	ZINC000035442573	560079850	/nfs/dbraw/zinc/07/98/50/560079850.db2.gz	QKLKNRUIDIOUMG-WEYGHZABSA-N	1	1	498.546	1.722	10	0	biogenic	JDAEMO
Cn1c2ccc(S(=O)(=O)CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2n(C)c1=O	ZINC000064590486	569621530	/nfs/dbraw/zinc/62/15/30/569621530.db2.gz	BPQIOVODVXFXCA-UHFFFAOYSA-N	1	1	456.568	1.432	10	0		JDAEMO
Cc1cc(C)c(S(=O)(=O)N(CCN2CCCC[C@H]2C)CC(=O)N2CC[NH2+]CC2)c(C)c1	ZINC000230101846	570044846	/nfs/dbraw/zinc/04/48/46/570044846.db2.gz	FVDKBXIOIXOXMX-OAQYLSRUSA-N	1	1	450.649	1.909	10	0		JDAEMO
C[N@H+](Cc1cccc(OCCN2CCN(C(=O)c3cccnc3)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000014968385	523319180	/nfs/dbraw/zinc/31/91/80/523319180.db2.gz	JAKJNBCDUKYLQW-JOCHJYFZSA-N	1	1	451.571	1.629	10	0		JDAEMO
COc1ccc(CCC(=O)N(CCS(=O)(=O)N2CC[NH2+]CC2)Cc2cccc(OC)c2)cc1	ZINC000046140919	523916866	/nfs/dbraw/zinc/91/68/66/523916866.db2.gz	ANDIEMIJPAKETH-UHFFFAOYSA-N	1	1	475.611	1.900	10	0		JDAEMO
O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1	ZINC000036256030	527671662	/nfs/dbraw/zinc/67/16/62/527671662.db2.gz	SYROAEMOMLXJAG-QHCPKHFHSA-N	1	1	460.594	1.981	10	0		JDAEMO
CC[N@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](O)[C@@H]32)[C@@H]14	ZINC000030726617	560090868	/nfs/dbraw/zinc/09/08/68/560090868.db2.gz	XTLROSDJDZHIIK-FQCWPTJPSA-N	1	1	479.614	1.291	10	0	biogenic,in-vitro	JDAEMO
COc1cccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NCc3ccccn3)c2)c1	ZINC000065305130	569671621	/nfs/dbraw/zinc/67/16/21/569671621.db2.gz	JBPJTDUFXCRLJT-UHFFFAOYSA-N	1	1	482.566	1.626	10	0		JDAEMO
CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1(C)C	ZINC000043721613	520998038	/nfs/dbraw/zinc/99/80/38/520998038.db2.gz	PFOLLRNADZZWEX-UDUPSFLGSA-N	1	1	465.528	1.296	10	0		JDAEMO
COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4COc5ccc(O)cc5O4)CC3)nc(N)c2cc1OC	ZINC000022060605	555867662	/nfs/dbraw/zinc/86/76/62/555867662.db2.gz	CAWNIHKSMVDTKO-FQEVSTJZSA-N	1	1	467.482	1.423	10	0	in-vitro	JDAEMO
COc1ccccc1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(C)ccc1C	ZINC000015868805	556046672	/nfs/dbraw/zinc/04/66/72/556046672.db2.gz	PSUJVQRMTNHZPR-UHFFFAOYSA-N	1	1	481.640	1.738	10	0		JDAEMO
COc1ccccc1CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000015868800	556046815	/nfs/dbraw/zinc/04/68/15/556046815.db2.gz	AEYFLXBLCLYSSL-UHFFFAOYSA-N	1	1	488.031	1.775	10	0		JDAEMO
COc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CC[NH2+]CC2)Cc2cccc(OC)c2)cc1	ZINC000015868912	556047100	/nfs/dbraw/zinc/04/71/00/556047100.db2.gz	MGSJNGYOGSQLHG-UHFFFAOYSA-N	1	1	483.612	1.130	10	0		JDAEMO
O=C1NC[C@H](O)C[N@@H+](Cc2cc3ccccc3o2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21	ZINC000108317906	569859439	/nfs/dbraw/zinc/85/94/39/569859439.db2.gz	FFZZIPHEPZXJAV-RPJCSTDNSA-N	1	1	466.534	1.920	10	0		JDAEMO
CN(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2	ZINC000020943132	522438753	/nfs/dbraw/zinc/43/87/53/522438753.db2.gz	XASSTRWWEZKPRP-UHFFFAOYSA-N	1	1	470.595	1.926	10	0		JDAEMO
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@H]2SC1(C)C	ZINC000036386992	563128998	/nfs/dbraw/zinc/12/89/98/563128998.db2.gz	ZEMIJUDPLILVNQ-JTOWHCCKSA-N	1	1	463.556	1.324	10	0	in-man	JDAEMO
Cc1[nH+]ccn1C[C@@H](C)C(=O)N1CCN(Cc2noc(CCC(=O)N3CCC(C)CC3)n2)CC1	ZINC000020936500	195253103	/nfs/dbraw/zinc/25/31/03/195253103.db2.gz	CDGLZEKCGGZFQC-LJQANCHMSA-N	1	1	471.606	1.746	10	0		JDAEMO
CC(C)CCn1c2nnc(CCC(=O)NCCC[NH+]3CCOCC3)n2c2ccccc2c1=O	ZINC000020378324	519701176	/nfs/dbraw/zinc/70/11/76/519701176.db2.gz	YWAOBTVYNSXKRL-UHFFFAOYSA-N	1	1	454.575	1.861	10	0		JDAEMO
COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5ccc(O)cc5O4)CC3)nc(N)c2cc1OC	ZINC000022060608	555867687	/nfs/dbraw/zinc/86/76/87/555867687.db2.gz	CAWNIHKSMVDTKO-HXUWFJFHSA-N	1	1	467.482	1.423	10	0	in-vitro	JDAEMO
COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(OC)cc2)[N@H+]1C	ZINC000035442553	560079809	/nfs/dbraw/zinc/07/98/09/560079809.db2.gz	OSBHHEUDGDTSMY-IKJKNFHUSA-N	1	1	458.603	1.486	10	0	biogenic	JDAEMO
CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@@H]2SC1(C)C	ZINC000011592812	562957393	/nfs/dbraw/zinc/95/73/93/562957393.db2.gz	PFOLLRNADZZWEX-ACDVHTNFSA-N	1	1	465.528	1.296	10	0		JDAEMO
CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@H]2SC1(C)C	ZINC000019796028	563015268	/nfs/dbraw/zinc/01/52/68/563015268.db2.gz	PFOLLRNADZZWEX-VODCLGIDSA-N	1	1	465.528	1.296	10	0		JDAEMO
Cc1cc(C)c(S(=O)(=O)N(CCN2CCCC[C@@H]2C)CC(=O)N2CC[NH2+]CC2)c(C)c1	ZINC000045974745	524315675	/nfs/dbraw/zinc/31/56/75/524315675.db2.gz	FVDKBXIOIXOXMX-NRFANRHFSA-N	1	1	450.649	1.909	10	0		JDAEMO
O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccc(C[NH+]4CCOCC4)cc3)CO[C@H]12	ZINC000020504732	527513480	/nfs/dbraw/zinc/51/34/80/527513480.db2.gz	CALPLIOJNPHNST-WBADGQHESA-N	1	1	498.584	1.939	10	0		JDAEMO
CN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(Br)s2)cnc1N1CC[NH2+]CC1	ZINC000065025205	569650211	/nfs/dbraw/zinc/65/02/11/569650211.db2.gz	PGMBNJITOVAURK-UHFFFAOYSA-N	1	1	474.406	1.818	10	0		JDAEMO
Cn1nc(C(=O)N2CCCC2)c2c1CC[N@H+](Cc1ccc(C(=O)N3CCN(C)CC3)cc1)C2	ZINC000035527100	569699002	/nfs/dbraw/zinc/69/90/02/569699002.db2.gz	NPEJMPFEKIAGNQ-UHFFFAOYSA-N	1	1	450.587	1.602	10	0		JDAEMO
Cn1nc(C(=O)N2CCCC2)c2c1CC[N@@H+](Cc1ccc(C(=O)N3CCN(C)CC3)cc1)C2	ZINC000035527100	569699003	/nfs/dbraw/zinc/69/90/03/569699003.db2.gz	NPEJMPFEKIAGNQ-UHFFFAOYSA-N	1	1	450.587	1.602	10	0		JDAEMO