smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCN(CCc2ccccn2)CC1	ZINC000038645408	526475612	/nfs/dbraw/zinc/47/56/12/526475612.db2.gz	QZABIYUQBLMUBI-MNDPQUGUSA-N	0	0	472.661	3.121	10	10		JGCERN
CC(NCCN1CCN(C(=O)c2ccccc2)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C	ZINC000018122756	556291079	/nfs/dbraw/zinc/29/10/79/556291079.db2.gz	GRPDVNKGNJYSDS-PTGBLXJZSA-N	0	0	488.617	3.340	10	10		JGCERN
CCOc1cccc([C@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1O	ZINC000004126793	194380896	/nfs/dbraw/zinc/38/08/96/194380896.db2.gz	OJTGKXVLSPYBII-MAUQACMESA-N	0	0	466.534	3.106	10	10		JGCERN
COc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@@H](C)C(F)(F)F)CC2)cc1	ZINC000053297012	563205716	/nfs/dbraw/zinc/20/57/16/563205716.db2.gz	QANWINGSPSSLTA-HNNXBMFYSA-N	0	0	486.512	3.391	10	10		JGCERN
Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]32)cc1	ZINC000028763675	563078521	/nfs/dbraw/zinc/07/85/21/563078521.db2.gz	ZKMGVGBYVFYTKR-RJGXRXQPSA-N	0	0	481.460	3.419	10	10		JGCERN
COCCN1C(=O)/C(=C\c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S	ZINC000006581283	194432463	/nfs/dbraw/zinc/43/24/63/194432463.db2.gz	SDBDVUZYLMJXIL-OBGWFSINSA-N	0	0	466.588	3.197	10	10		JGCERN
CCN1C(=O)C(=CNCCS[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)SC1=S	ZINC000020608709	195182245	/nfs/dbraw/zinc/18/22/45/195182245.db2.gz	MSFBGRSPPMNBDA-GWQWUEFDSA-N	0	0	470.041	3.325	10	10		JGCERN
CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4)c(=O)n32)cc1	ZINC000020608657	195182259	/nfs/dbraw/zinc/18/22/59/195182259.db2.gz	FOTWPPKKRIDJSP-FVIVVMBBSA-N	0	0	491.613	3.263	10	10		JGCERN
CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4)c(=O)n32)cc1	ZINC000020608658	195182275	/nfs/dbraw/zinc/18/22/75/195182275.db2.gz	FOTWPPKKRIDJSP-FOOJEKODSA-N	0	0	491.613	3.263	10	10		JGCERN
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(OC(=O)c2cccs2)cc1	ZINC000103732375	130657741	/nfs/dbraw/zinc/65/77/41/130657741.db2.gz	BLWVVROYWNYNEG-CPNJWEJPSA-N	0	0	467.528	3.421	10	10		JGCERN
COc1cccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C2=O)c1	ZINC000009872206	195006859	/nfs/dbraw/zinc/00/68/59/195006859.db2.gz	PONQTKKZIWZPRM-SANMLTNESA-N	0	0	475.501	3.481	10	10		JGCERN
CCN1C(=O)C(=CNCCS[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)SC1=S	ZINC000103577081	535425003	/nfs/dbraw/zinc/42/50/03/535425003.db2.gz	MSFBGRSPPMNBDA-MFYHJKBNSA-N	0	0	470.041	3.325	10	10		JGCERN
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]23)cc1	ZINC000003014319	562926536	/nfs/dbraw/zinc/92/65/36/562926536.db2.gz	ZKMGVGBYVFYTKR-VABKMULXSA-N	0	0	481.460	3.419	10	10		JGCERN
CCN(CC)c1ccc(/C=c2/sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1	ZINC000068561541	569691148	/nfs/dbraw/zinc/69/11/48/569691148.db2.gz	GFMOTYYMURONFG-UDWIEESQSA-N	0	0	466.563	3.238	10	10		JGCERN
COC[C@@H](O)CNc1cc(NC(C)=O)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	ZINC000103841582	130661825	/nfs/dbraw/zinc/66/18/25/130661825.db2.gz	AQXNELWSQUVQKO-URHHSZMMSA-N	0	0	462.419	3.305	10	10		JGCERN
CCN1CCN(C(=O)c2ccc3ccnc(N4CCN(c5ccc(OC)cc5)CC4)c3c2)CC1	ZINC000065002044	521670859	/nfs/dbraw/zinc/67/08/59/521670859.db2.gz	XZCHIJSSRLZAIY-UHFFFAOYSA-N	0	0	459.594	3.348	10	10		JGCERN
CCOCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S	ZINC000033458360	521705251	/nfs/dbraw/zinc/70/52/51/521705251.db2.gz	LUMVWZCTQOSSRX-SAPNQHFASA-N	0	0	458.609	3.231	10	10		JGCERN
COc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@H](C)C(F)(F)F)CC2)cc1	ZINC000053297014	563205713	/nfs/dbraw/zinc/20/57/13/563205713.db2.gz	QANWINGSPSSLTA-OAHLLOKOSA-N	0	0	486.512	3.391	10	10		JGCERN
CN(C)c1cccc(NC(=O)c2cc(NCc3cnn(C)c3)cc(S(=O)(=O)N3CCCC3)c2)c1	ZINC000014536905	522282369	/nfs/dbraw/zinc/28/23/69/522282369.db2.gz	XAKKRGAXWUXDMN-UHFFFAOYSA-N	0	0	482.610	3.135	10	10		JGCERN
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NCC(C)C)nc12	ZINC000033760187	525455046	/nfs/dbraw/zinc/45/50/46/525455046.db2.gz	AYMOISWALKDHTK-ADFUCPMPSA-N	0	0	458.609	3.451	10	10		JGCERN
Cc1ccc2nc(NCC(C)C)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1	ZINC000033782421	526253953	/nfs/dbraw/zinc/25/39/53/526253953.db2.gz	SNDMPEXPVFNTEA-GFHWABCWSA-N	0	0	458.609	3.451	10	10		JGCERN
O=C(CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)NC1=NCCS1	ZINC000033417349	526475978	/nfs/dbraw/zinc/47/59/78/526475978.db2.gz	KOVOTTFNMAEFRF-FMIVXFBMSA-N	0	0	456.412	3.259	10	10		JGCERN
COc1cccc([C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C2=O)c1	ZINC000009872194	195006913	/nfs/dbraw/zinc/00/69/13/195006913.db2.gz	PONQTKKZIWZPRM-AREMUKBSSA-N	0	0	475.501	3.481	10	10		JGCERN
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCOCC4)cc3OC)C2=O)cc1	ZINC000096190229	569737151	/nfs/dbraw/zinc/73/71/51/569737151.db2.gz	FGQZJVIXXPFQDQ-FYJGNVAPSA-N	0	0	483.546	3.215	10	10		JGCERN