smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1	ZINC000005008944	204102209	/nfs/dbraw/zinc/10/22/09/204102209.db2.gz	MXOXOMWKPSFGBE-UHFFFAOYSA-N	1	0	393.468	4.512	40	10		GJCBRO
Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c12	ZINC000005008934	204102097	/nfs/dbraw/zinc/10/20/97/204102097.db2.gz	BGCDRFRIYSWZDU-UHFFFAOYSA-N	1	0	377.469	4.812	40	10		GJCBRO
CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](CC(=O)C[N+]#N)[C@@]4(C)CC[C@@H]32)C1	ZINC000013423832	290685066	/nfs/dbraw/zinc/68/50/66/290685066.db2.gz	AQCXSKKPNFSFAR-WYUGEEFQSA-N	1	0	398.547	4.757	40	10	biogenic,in-vitro	GJCBRO
O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(C[NH+]2CCCCC2)cc1	ZINC000010113239	570782351	/nfs/dbraw/zinc/78/23/51/570782351.db2.gz	YRDQBJKPEXSQBT-UHFFFAOYSA-N	1	0	391.559	4.593	40	10		GJCBRO
CCC1(O)[C@@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C	ZINC000005444263	570255132	/nfs/dbraw/zinc/25/51/32/570255132.db2.gz	KJQBZHDKPAMYIE-UGITZUONSA-N	1	0	395.591	4.618	40	10		GJCBRO
Cc1ccc(C[N@H+](CCCn2ccnc2)Cc2ccc(N3CCCC3)c(F)c2)o1	ZINC000036740261	205022269	/nfs/dbraw/zinc/02/22/69/205022269.db2.gz	XDLDVYGKYWDOIE-UHFFFAOYSA-N	1	0	396.510	4.616	40	10		GJCBRO
Cc1ccc(C[N@H+](Cc2cc(C)n(-c3ccc(C)cn3)c2C)C[C@@H](C)O)s1	ZINC000019216209	210232082	/nfs/dbraw/zinc/23/20/82/210232082.db2.gz	XEMZNMCKJIQTBB-QGZVFWFLSA-N	1	0	383.561	4.550	40	10		GJCBRO
Brc1ccc(-c2cn3c([n+]2Cc2ccccc2)SCCC3)cc1	ZINC000005873066	570274032	/nfs/dbraw/zinc/27/40/32/570274032.db2.gz	MYTXNQITKPWRLN-UHFFFAOYSA-N	1	0	386.338	4.749	40	10		GJCBRO
Cc1cccc2[nH+]c3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c12	ZINC000005009005	204102248	/nfs/dbraw/zinc/10/22/48/204102248.db2.gz	PGURMNOMVIGHJD-UHFFFAOYSA-N	1	0	377.469	4.812	40	10		GJCBRO
CN(C)c1ccc(/C=C\c2cc[n+](C)c(/C=C\c3ccc(N(C)C)cc3)c2)cc1	ZINC000005460838	204132827	/nfs/dbraw/zinc/13/28/27/204132827.db2.gz	YJVPUYQIQXFOCX-UHFFFAOYSA-N	1	0	384.547	4.984	40	10		GJCBRO
CC[C@@H](c1ccc(O)c(C[NH+]2CCN(C)CC2)c1)[C@H](CC)c1ccc(OC)cc1	ZINC000019366908	210244265	/nfs/dbraw/zinc/24/42/65/210244265.db2.gz	ORAVMMPYPPCELG-RPWUZVMVSA-N	1	0	396.575	4.836	40	10		GJCBRO
CCC1(O)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]1C	ZINC000008818420	204291668	/nfs/dbraw/zinc/29/16/68/204291668.db2.gz	KJQBZHDKPAMYIE-SCQYUHHQSA-N	1	0	395.591	4.618	40	10		GJCBRO
Cc1ccc(C[N@H+](Cc2cc(C)n(-c3ccc(C)cn3)c2C)C[C@H](C)O)s1	ZINC000019216211	210231233	/nfs/dbraw/zinc/23/12/33/210231233.db2.gz	XEMZNMCKJIQTBB-KRWDZBQOSA-N	1	0	383.561	4.550	40	10		GJCBRO
CCOC(=O)C=Cc1ccc(N[N+](=O)c2ccc(C=CC(=O)OCC)cc2)cc1	ZINC000013407887	210060888	/nfs/dbraw/zinc/06/08/88/210060888.db2.gz	CBLCNQSQQWICQM-JOGJQXKFSA-N	1	0	394.427	4.765	40	10		GJCBRO
COc1ccc(C[NH2+]C2(c3ccccc3F)CCCC2)cc1Cn1cccn1	ZINC000012328296	204399295	/nfs/dbraw/zinc/39/92/95/204399295.db2.gz	CPNSBUWMDRFLKC-UHFFFAOYSA-N	1	0	379.479	4.638	40	10		GJCBRO
CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(O)c(C[NH+]2CCN(C)CC2)c1	ZINC000019366907	210244344	/nfs/dbraw/zinc/24/43/44/210244344.db2.gz	ORAVMMPYPPCELG-ZEQRLZLVSA-N	1	0	396.575	4.836	40	10		GJCBRO
COc1cc(C(=O)Nc2c3ccccc3nc3ccccc32)cc(OC)c1OC	ZINC000005550024	570444987	/nfs/dbraw/zinc/44/49/87/570444987.db2.gz	FXGZNGNURBHEEG-UHFFFAOYSA-N	1	0	388.423	4.666	40	10		GJCBRO
COc1ccc(C[NH2+]C2(c3ccccc3OC)CCCC2)cc1Cn1ccnc1	ZINC000012116976	570611735	/nfs/dbraw/zinc/61/17/35/570611735.db2.gz	UUARPIQOAGNJCR-UHFFFAOYSA-N	1	0	391.515	4.508	40	10		GJCBRO
Cc1cccc(N[C@H](c2cccnc2)c2cc(Cl)c3cccnc3c2O)n1	ZINC000045944563	212118807	/nfs/dbraw/zinc/11/88/07/212118807.db2.gz	ZJJIHNSLPQUSGC-LJQANCHMSA-N	1	0	376.847	4.894	40	10		GJCBRO
CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+]2CCN(C)CC2)c1	ZINC000019366909	570980154	/nfs/dbraw/zinc/98/01/54/570980154.db2.gz	ORAVMMPYPPCELG-BJKOFHAPSA-N	1	0	396.575	4.836	40	10		GJCBRO
COc1ccc(C2([NH2+]Cc3ccc(OC)c(Cn4cccn4)c3)CCCC2)cc1	ZINC000012328300	221182104	/nfs/dbraw/zinc/18/21/04/221182104.db2.gz	XYYWNNBGYCXXNU-UHFFFAOYSA-N	1	0	391.515	4.508	40	10		GJCBRO
Cc1ccc(N=[N+](Nn2c(C)nc3ccccc3c2=O)c2ccc(C)cc2)cc1	ZINC000408822681	231119693	/nfs/dbraw/zinc/11/96/93/231119693.db2.gz	RXXSXBLJUHTHBC-UHFFFAOYSA-N	1	0	384.463	4.908	40	10		GJCBRO
Cc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c(C)n1-c1cc[nH+]cc1	ZINC000408960572	231136050	/nfs/dbraw/zinc/13/60/50/231136050.db2.gz	GXNKFXZMGYQFGM-CPNJWEJPSA-N	1	0	391.521	4.895	40	10		GJCBRO
Cc1ccc(C[N@H+](Cc2cc(C)n(-c3ncccc3C)c2C)C[C@H](C)O)s1	ZINC000019237890	207111701	/nfs/dbraw/zinc/11/17/01/207111701.db2.gz	PTZBZVXIHZIJIS-KRWDZBQOSA-N	1	0	383.561	4.550	40	10		GJCBRO
CCCC[NH+](CCCC)CN1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O	ZINC000408727089	528404687	/nfs/dbraw/zinc/40/46/87/528404687.db2.gz	XCSHMZHGVNUUPV-XDJHFCHBSA-N	1	0	389.565	4.649	40	10		GJCBRO
CCOC(=O)C=Cc1ccc(N[N+](=O)c2ccc(C=CC(=O)OCC)cc2)cc1	ZINC000100355721	570271487	/nfs/dbraw/zinc/27/14/87/570271487.db2.gz	CBLCNQSQQWICQM-CIMLEVGUSA-N	1	0	394.427	4.765	40	10		GJCBRO
Cc1cc(Nc2c3ccccc3[nH+]c3ccccc32)ccc1NS(C)(=O)=O	ZINC000005009006	570423917	/nfs/dbraw/zinc/42/39/17/570423917.db2.gz	QFAAQNZAMAEUNY-UHFFFAOYSA-N	1	0	377.469	4.812	40	10		GJCBRO
COc1cc(Nc2c3ccccc3[nH+]c3ccccc32)ccc1NS(C)(=O)=O	ZINC000005009004	570423720	/nfs/dbraw/zinc/42/37/20/570423720.db2.gz	NWOJQTCXMQGGFT-UHFFFAOYSA-N	1	0	393.468	4.512	40	10		GJCBRO
Cc1ccc(C[N@H+](Cc2cc(C)n(-c3ncccc3C)c2C)C[C@@H](C)O)s1	ZINC000019237889	570967422	/nfs/dbraw/zinc/96/74/22/570967422.db2.gz	PTZBZVXIHZIJIS-QGZVFWFLSA-N	1	0	383.561	4.550	40	10		GJCBRO
CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+]2CCN(C)CC2)c1	ZINC000019366910	570980208	/nfs/dbraw/zinc/98/02/08/570980208.db2.gz	ORAVMMPYPPCELG-DNQXCXABSA-N	1	0	396.575	4.836	40	10		GJCBRO
O[C@]1(c2ccc(C3CCCCC3)cc2)CN(c2ccccc2)C2=[N+]1CCCS2	ZINC000027526199	208919172	/nfs/dbraw/zinc/91/91/72/208919172.db2.gz	NQTNJLRDPRSEDK-DEOSSOPVSA-N	1	0	393.576	4.905	40	10		GJCBRO
CCN(CC)c1ccc(CNC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)cc1	ZINC000260760848	570703338	/nfs/dbraw/zinc/70/33/38/570703338.db2.gz	BJMYJKCDXOYAEC-FQEVSTJZSA-N	1	0	393.575	4.695	40	10		GJCBRO
CC(C)c1ccc(O)c(CN2CC[NH+](Cc3cc(C(C)C)ccc3O)CC2)c1	ZINC000019313323	570974106	/nfs/dbraw/zinc/97/41/06/570974106.db2.gz	ZYGQJJHJZJSWKN-UHFFFAOYSA-N	1	0	382.548	4.662	40	10		GJCBRO
Cc1cc(C[NH+](C)C)c([O-])c(C(c2cc(C)cc(C[NH+](C)C)c2O)C(C)C)c1	ZINC000255189961	209046857	/nfs/dbraw/zinc/04/68/57/209046857.db2.gz	UBIFAXWQROZSRI-UHFFFAOYSA-N	1	0	384.564	4.626	40	10		GJCBRO
CCN(CC)c1ccc(CNC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)cc1	ZINC000223357553	570461369	/nfs/dbraw/zinc/46/13/69/570461369.db2.gz	ATICIJWXSKQHQV-UHFFFAOYSA-N	1	0	393.575	4.695	40	10		GJCBRO
CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1	ZINC000049169088	560085096	/nfs/dbraw/zinc/08/50/96/560085096.db2.gz	LOYKNCYHCFTYHJ-HNNXBMFYSA-N	1	0	388.437	4.637	40	10	biogenic,in-vitro	GJCBRO
CCN(CC)c1ccc(CNC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)cc1	ZINC000225571335	570589477	/nfs/dbraw/zinc/58/94/77/570589477.db2.gz	BJMYJKCDXOYAEC-HXUWFJFHSA-N	1	0	393.575	4.695	40	10		GJCBRO
COc1cc2cccnc2c(Nc2ccc(Oc3ccc(O)c(C[NH3+])c3)cc2)c1	ZINC000001717585	206390415	/nfs/dbraw/zinc/39/04/15/206390415.db2.gz	AEYRUINESAKZJX-UHFFFAOYSA-N	1	0	387.439	4.944	40	10		GJCBRO
CCN(CC)c1ccc(CNC(=O)c2ccc(C[NH+]3CCCCCC3)cc2)cc1	ZINC000225394914	570569467	/nfs/dbraw/zinc/56/94/67/570569467.db2.gz	IZFBIWFKTYVDQR-UHFFFAOYSA-N	1	0	393.575	4.839	40	10		GJCBRO
CC[n+]1c(/C=C2\Sc3ccc(OC)cc3N2C)ccc2cc(OC)ccc21	ZINC000000904952	570515637	/nfs/dbraw/zinc/51/56/37/570515637.db2.gz	QWZIHLFWAZCZFC-UHFFFAOYSA-N	1	0	379.505	4.705	40	10		GJCBRO