smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1COC(=O)C1=C1C(=O)[N-]C(=O)NC1=O	ZINC000001589553	342704670	/nfs/dbraw/zinc/70/46/70/342704670.db2.gz	GWMKPMNCTOIDCN-UHFFFAOYSA-N	-1	0	224.128	-2.225	40	30		BAEBRM
N#Cc1cn(N(CCO)CCO)c(=O)[n-]c1=O	ZINC000001687805	181161262	/nfs/dbraw/zinc/16/12/62/181161262.db2.gz	YKCSOHGDXCNMMK-UHFFFAOYSA-N	-1	0	240.219	-2.669	40	30		BAEBRM
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000002004240	187245295	/nfs/dbraw/zinc/24/52/95/187245295.db2.gz	MQWZJOSNNICZJE-VZFHVOOUSA-N	-1	0	235.192	-3.143	40	30		BAEBRM
C#CC[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000002560970	136213019	/nfs/dbraw/zinc/21/30/19/136213019.db2.gz	WIHFMPVINVRCJZ-WDSKDSINSA-N	-1	0	228.204	-1.619	40	30		BAEBRM
Nc1nonc1N=Nc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000003090845	388363761	/nfs/dbraw/zinc/36/37/61/388363761.db2.gz	NDFQOLCAJUMBDE-UHFFFAOYSA-N	-1	0	239.151	-2.214	40	30		BAEBRM
CN1CCN(N/C(=N/[O-])c2nonc2N)CC1	ZINC000003129357	173089495	/nfs/dbraw/zinc/08/94/95/173089495.db2.gz	BEDFRCZLPJFAHQ-UHFFFAOYSA-N	-1	0	241.255	-1.460	40	30		BAEBRM
O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003606137	384186298	/nfs/dbraw/zinc/18/62/98/384186298.db2.gz	PPQRONHOSHZGFQ-WDCZJNDASA-N	-1	0	230.109	-2.623	40	30	endogenous,in-man	BAEBRM
O=C([O-])C/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	ZINC000005202090	384107156	/nfs/dbraw/zinc/10/71/56/384107156.db2.gz	HQAQTNTTXZISRV-FMQCNWAISA-N	-1	0	237.208	-3.422	40	30		BAEBRM
O=C([O-])C/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	ZINC000005202091	384106721	/nfs/dbraw/zinc/10/67/21/384106721.db2.gz	HQAQTNTTXZISRV-SQTYNQSOSA-N	-1	0	237.208	-3.422	40	30		BAEBRM
[NH3+][C@@H](CC(=O)N/C=N/C(=O)[O-])C(=O)[O-]	ZINC000005411199	342763388	/nfs/dbraw/zinc/76/33/88/342763388.db2.gz	TUIVWWKEWUYZAG-VKHMYHEASA-N	-1	0	203.154	-1.389	40	30		BAEBRM
[NH3+][C@H](CC(=O)N/C=N/C(=O)[O-])C(=O)[O-]	ZINC000005411455	342763317	/nfs/dbraw/zinc/76/33/17/342763317.db2.gz	TUIVWWKEWUYZAG-GSVOUGTGSA-N	-1	0	203.154	-1.389	40	30		BAEBRM
CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000005412497	384114974	/nfs/dbraw/zinc/11/49/74/384114974.db2.gz	MQWZJOSNNICZJE-AXMZGBSTSA-N	-1	0	235.192	-3.143	40	30		BAEBRM
CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000005412499	322815050	/nfs/dbraw/zinc/81/50/50/322815050.db2.gz	MQWZJOSNNICZJE-BWBBJGPYSA-N	-1	0	235.192	-3.143	40	30		BAEBRM
CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000005412503	342763288	/nfs/dbraw/zinc/76/32/88/342763288.db2.gz	MQWZJOSNNICZJE-JWXFUTCRSA-N	-1	0	235.192	-3.143	40	30		BAEBRM
O=S(=O)([O-])[C@@H]1CS(=O)(=O)C[C@@H]1S	ZINC000005598689	182916597	/nfs/dbraw/zinc/91/65/97/182916597.db2.gz	DGAQMKSQHRKAIL-IUYQGCFVSA-N	-1	0	232.304	-1.030	40	30		BAEBRM
O=S(=O)([O-])[C@H]1CS(=O)(=O)C[C@@H]1S	ZINC000005598690	349005374	/nfs/dbraw/zinc/00/53/74/349005374.db2.gz	DGAQMKSQHRKAIL-IMJSIDKUSA-N	-1	0	232.304	-1.030	40	30		BAEBRM
O=S(=O)([O-])[C@@H]1CS(=O)(=O)C[C@H]1S	ZINC000005598691	182914503	/nfs/dbraw/zinc/91/45/03/182914503.db2.gz	DGAQMKSQHRKAIL-QWWZWVQMSA-N	-1	0	232.304	-1.030	40	30		BAEBRM
O=S(=O)([O-])[C@H]1CS(=O)(=O)C[C@H]1S	ZINC000005598692	349005618	/nfs/dbraw/zinc/00/56/18/349005618.db2.gz	DGAQMKSQHRKAIL-DMTCNVIQSA-N	-1	0	232.304	-1.030	40	30		BAEBRM
N#CNC(=N)NCCCS(=O)(=O)[O-]	ZINC000006021244	181053276	/nfs/dbraw/zinc/05/32/76/181053276.db2.gz	YCCBOHYCFXVPHT-UHFFFAOYSA-N	-1	0	206.227	-1.350	40	30		BAEBRM
O=C1NC(=O)C(=N[N-]c2nn[nH]n2)C(=O)N1	ZINC000016382835	357503455	/nfs/dbraw/zinc/50/34/55/357503455.db2.gz	MQQLBLDSZTZQGK-UHFFFAOYSA-N	-1	0	224.140	-1.826	40	30		BAEBRM
C[C@@]1(C=NNC(N)=S)NC(=O)NC1=O	ZINC000017284478	342923000	/nfs/dbraw/zinc/92/30/00/342923000.db2.gz	MZQXOPQVZRVHAD-UGMXDQQYSA-N	-1	0	215.238	-1.597	40	30		BAEBRM
CC[C@]1(C=NNC(N)=S)NC(=O)NC1=O	ZINC000017284493	342922959	/nfs/dbraw/zinc/92/29/59/342922959.db2.gz	NYXZPUDELGWAPW-LVWLXAFTSA-N	-1	0	229.265	-1.002	40	30		BAEBRM
O=C[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000032786787	384380994	/nfs/dbraw/zinc/38/09/94/384380994.db2.gz	NGHMDNPXVRFFGS-IUYQGCFVSA-N	-1	0	200.083	-1.984	40	30	endogenous,in-man	BAEBRM
CS(=O)(=O)CCn1cc(C#N)c(=O)[n-]c1=O	ZINC000086887456	352733517	/nfs/dbraw/zinc/73/35/17/352733517.db2.gz	CNJMZYTZEAYWCR-UHFFFAOYSA-N	-1	0	243.244	-1.135	40	30		BAEBRM
N#Cc1cn(C(CO)CO)c(=O)[n-]c1=O	ZINC000086887490	352733528	/nfs/dbraw/zinc/73/35/28/352733528.db2.gz	LEUSMEGUGCCOIX-UHFFFAOYSA-N	-1	0	211.177	-1.654	40	30		BAEBRM
C=CCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000087492965	200934525	/nfs/dbraw/zinc/93/45/25/200934525.db2.gz	RJYAMEVLUVSKRE-YWIQKCBGSA-N	-1	0	234.204	-2.340	40	30		BAEBRM
CNC(=O)N(C)C(=O)C([N+](=O)[O-])=[N+]([O-])[O-]	ZINC000096675097	191142151	/nfs/dbraw/zinc/14/21/51/191142151.db2.gz	IBQGVAZVCLHENL-UHFFFAOYSA-N	-1	0	220.141	-1.641	40	30		BAEBRM
NC(=O)NC(=O)NC([O-])=C([N+](=O)[O-])[N+](=O)[O-]	ZINC000096675099	191141917	/nfs/dbraw/zinc/14/19/17/191141917.db2.gz	SFGKFDHSSFGANW-UHFFFAOYSA-N	-1	0	235.112	-1.694	40	30		BAEBRM
N/C(=N\[O-])c1c(N)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000100003316	181181609	/nfs/dbraw/zinc/18/16/09/181181609.db2.gz	OXAXXPTUBUZEJA-UHFFFAOYSA-N	-1	0	235.203	-1.217	40	30		BAEBRM
O=C([O-])C/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	ZINC000104154447	527551129	/nfs/dbraw/zinc/55/11/29/527551129.db2.gz	HQAQTNTTXZISRV-WMMGVWBTSA-N	-1	0	237.208	-3.422	40	30		BAEBRM
O=C([O-])C/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	ZINC000104154452	527551180	/nfs/dbraw/zinc/55/11/80/527551180.db2.gz	HQAQTNTTXZISRV-XYNTZFBMSA-N	-1	0	237.208	-3.422	40	30		BAEBRM
NC(=N/O)/C(=N/[O-])C(=N/O)/C(N)=N/O	ZINC000111484632	526846517	/nfs/dbraw/zinc/84/65/17/526846517.db2.gz	SIAXCLKKVVQDFA-JOTJMYPPSA-N	-1	0	204.146	-1.860	40	30		BAEBRM
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COCC(=O)[O-]	ZINC000150007499	368412587	/nfs/dbraw/zinc/41/25/87/368412587.db2.gz	NTWYFDIGHVYICN-LRSZDJBLSA-N	-1	0	238.192	-3.270	40	30		BAEBRM
O=C[C@H](O)[C@@H](OCC(=O)[O-])[C@H](O)[C@H](O)CO	ZINC000255964433	135130754	/nfs/dbraw/zinc/13/07/54/135130754.db2.gz	BHLHAEHOJVKYNN-IXROVEORSA-N	-1	0	238.192	-3.270	40	30		BAEBRM
O=S(=O)([O-])[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000409416097	134826148	/nfs/dbraw/zinc/82/61/48/134826148.db2.gz	MWPPECPBYJGAFG-IUYQGCFVSA-O	-1	0	217.244	-1.410	40	30		BAEBRM
O=S(=O)([O-])[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000409416098	386082877	/nfs/dbraw/zinc/08/28/77/386082877.db2.gz	MWPPECPBYJGAFG-QWWZWVQMSA-O	-1	0	217.244	-1.410	40	30		BAEBRM
Cn1cc(C#N)c(=O)n(CC(=O)[O-])c1=O	ZINC000409442589	369978978	/nfs/dbraw/zinc/97/89/78/369978978.db2.gz	XTKUWWRATAPWLD-UHFFFAOYSA-N	-1	0	209.161	-1.497	40	30		BAEBRM