smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(N)=[NH2+])cc(O)c2O)c1F	ZINC000013474050	562966628	/nfs/dbraw/zinc/96/66/28/562966628.db2.gz	JDTMICVYIGEKMI-UHFFFAOYSA-N	1	1	458.421	3.650	1	10		JHCFMO
COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2nccs2)cc1	ZINC000035850171	563120744	/nfs/dbraw/zinc/12/07/44/563120744.db2.gz	XCCYLCSWJYJXNF-IYBDPMFKSA-N	1	1	458.609	3.806	1	10		JHCFMO
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(NS(C)(=O)=O)cc32)cc1	ZINC000026848581	563037255	/nfs/dbraw/zinc/03/72/55/563037255.db2.gz	JXSICXXPQPOCOR-UHFFFAOYSA-N	1	1	456.549	3.875	1	10		JHCFMO
COc1ccc(C[N@H+]2CC[C@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)c(O)c1	ZINC000045196238	563177852	/nfs/dbraw/zinc/17/78/52/563177852.db2.gz	IGEDNIVNMVHKOH-DEOSSOPVSA-N	1	1	458.558	3.778	1	10		JHCFMO
CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@@H+](C)[C@H]1Cc1cn(C)c3cccc2c13	ZINC000008035407	562938815	/nfs/dbraw/zinc/93/88/15/562938815.db2.gz	YSEXMKHXIOCEJA-OECQAKIHSA-N	1	1	484.394	3.911	1	10		JHCFMO
COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccn2C)cc1	ZINC000034598022	563113934	/nfs/dbraw/zinc/11/39/34/563113934.db2.gz	TYMLKCOVDOEWSD-HDICACEKSA-N	1	1	454.596	3.688	1	10		JHCFMO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2cc3c(cc2O)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)C1	ZINC000059589174	560082438	/nfs/dbraw/zinc/08/24/38/560082438.db2.gz	LQAUBEXTCPPEEH-AIQFOMFISA-N	1	1	486.524	3.512	1	10	biogenic,in-vitro	JHCFMO
CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12	ZINC000026002757	563021333	/nfs/dbraw/zinc/02/13/33/563021333.db2.gz	NTXUJEYVGWIFBQ-UHFFFAOYSA-N	1	1	450.520	3.871	1	10		JHCFMO
CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccccc3[nH+]c12	ZINC000027735100	563050889	/nfs/dbraw/zinc/05/08/89/563050889.db2.gz	RXDDVFCCFUBIDI-UHFFFAOYSA-N	1	1	463.563	3.929	1	10		JHCFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NC[C@@H](C)O)cccc12	ZINC000026844021	563037029	/nfs/dbraw/zinc/03/70/29/563037029.db2.gz	OKHRDVNQASDISB-OAHLLOKOSA-N	1	1	494.573	3.622	1	10		JHCFMO
CCCN(Cc1ccc2[nH+]c(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1	ZINC000049803390	563204161	/nfs/dbraw/zinc/20/41/61/563204161.db2.gz	HLWHXSAKXSQPIC-UHFFFAOYSA-N	1	1	467.570	3.942	1	10		JHCFMO
COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccncc2)cc1	ZINC000029125289	563094580	/nfs/dbraw/zinc/09/45/80/563094580.db2.gz	DBKAVFYKCMKQSB-HDICACEKSA-N	1	1	452.580	3.745	1	10		JHCFMO
COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2	ZINC000035850184	563120781	/nfs/dbraw/zinc/12/07/81/563120781.db2.gz	AXCLMWWQFJTKNU-CALCHBBNSA-N	1	1	459.612	3.786	1	10		JHCFMO
CCc1[nH+]c2ccc(C(=O)NCCc3ccccn3)cn2c1N(C)Cc1ccc(N(C)C)cc1	ZINC000061895905	563209742	/nfs/dbraw/zinc/20/97/42/563209742.db2.gz	WKULZIXCHXMOFK-UHFFFAOYSA-N	1	1	456.594	3.967	3	10		JHCFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NC[C@H](C)O)cccc12	ZINC000026844028	563036995	/nfs/dbraw/zinc/03/69/95/563036995.db2.gz	OKHRDVNQASDISB-HNNXBMFYSA-N	1	1	494.573	3.622	1	10		JHCFMO
COc1ccc(C[N@H+]2CC[C@@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)c(O)c1	ZINC000045196240	563177855	/nfs/dbraw/zinc/17/78/55/563177855.db2.gz	IGEDNIVNMVHKOH-XMMPIXPASA-N	1	1	458.558	3.778	1	10		JHCFMO
O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)C[NH+]1CCN(c2ccccn2)CC1	ZINC000040423948	563142641	/nfs/dbraw/zinc/14/26/41/563142641.db2.gz	QBQJIEIPQVLCQX-VWLOTQADSA-N	1	1	458.606	3.596	1	10		JHCFMO
O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)C[NH+]1CCN(c2ccccn2)CC1	ZINC000040423947	563142619	/nfs/dbraw/zinc/14/26/19/563142619.db2.gz	QBQJIEIPQVLCQX-RUZDIDTESA-N	1	1	458.606	3.596	1	10		JHCFMO
CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C4CC[NH2+]CC4)nc3-c3ccccc3)cc21	ZINC000013641300	562980057	/nfs/dbraw/zinc/98/00/57/562980057.db2.gz	AHYBUDNXNREQSI-UHFFFAOYSA-N	1	1	464.595	3.729	1	10		JHCFMO
CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(OC)cc3[nH+]c12	ZINC000029395493	563102138	/nfs/dbraw/zinc/10/21/38/563102138.db2.gz	IPGCIIWPPKZMTG-UHFFFAOYSA-N	1	1	480.546	3.880	1	10		JHCFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2[nH+]c2c(C(N)=O)cccc12	ZINC000027189277	563040999	/nfs/dbraw/zinc/04/09/99/563040999.db2.gz	IJOHFBNJHIPNEI-UHFFFAOYSA-N	1	1	450.520	3.919	1	10		JHCFMO
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH+]3CCCCC3)ccc(NCCN3CCCCC3)c21	ZINC000031440417	563108004	/nfs/dbraw/zinc/10/80/04/563108004.db2.gz	AYSMOTYGSAVPCU-UHFFFAOYSA-N	1	1	492.620	3.669	1	10		JHCFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NCCCO)cccc12	ZINC000026170744	563023336	/nfs/dbraw/zinc/02/33/36/563023336.db2.gz	OHAGYUIOAFYDBI-UHFFFAOYSA-N	1	1	494.573	3.624	1	10		JHCFMO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2c(O)ccc3c2OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)C1	ZINC000059587555	560082797	/nfs/dbraw/zinc/08/27/97/560082797.db2.gz	JXSLKTOGVPMPCS-AIQFOMFISA-N	1	1	486.524	3.512	1	10	biogenic,in-vitro	JHCFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(OCCO)cccc12	ZINC000026941043	563037745	/nfs/dbraw/zinc/03/77/45/563037745.db2.gz	GFYQZGMHNFBVFL-UHFFFAOYSA-N	1	1	453.520	3.883	1	10		JHCFMO