smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)[N-]c2c(O)c3ccccc3c(O)c2-[n+]2cccc(C(N)=O)c2)cc1	ZINC000006018961	562936452	/nfs/dbraw/zinc/93/64/52/562936452.db2.gz	VSNILVNUNMRDDT-PMACEKPBSA-O	0	2	450.496	1.349	1	30		JDEFLN
Cc1ccc(S(=O)(=O)[N-]c2c(O)c3ccccc3c(O)c2-[n+]2cccc(C(N)=O)c2)cc1	ZINC000006018963	562936455	/nfs/dbraw/zinc/93/64/55/562936455.db2.gz	VSNILVNUNMRDDT-VQTJNVASSA-O	0	2	450.496	1.349	1	30		JDEFLN
Cn1c[nH+]cc1CN1C[C@@H](N(CC(=O)[O-])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815193	563079251	/nfs/dbraw/zinc/07/92/51/563079251.db2.gz	IIGHLDQHHJWZQC-SFHVURJKSA-N	0	2	466.523	1.394	1	30		JDEFLN
CCOC(=O)c1cc(C#N)c(N2CCN(C(O)=NS(=O)(=O)c3ccccc3)CC2)nc1C	ZINC000034637183	563114238	/nfs/dbraw/zinc/11/42/38/563114238.db2.gz	HZWVJSZPVJHIRF-UHFFFAOYSA-N	0	2	457.512	1.863	1	30		JDEFLN
COC(=O)[C@]12Oc3cc4c(c(OC)c3C(=O)C1C(=O)[C@@H]1O[C@@H]1[C@@H]2O)-c1cccc2c(=O)on(c21)C4	ZINC000040901478	563154830	/nfs/dbraw/zinc/15/48/30/563154830.db2.gz	RIKYBXAATXJJIK-CIEVZJJWSA-N	0	2	479.397	1.073	1	30		JDEFLN
COc1ccc(S(=O)(=O)N2CCCCN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1	ZINC000013781068	562992034	/nfs/dbraw/zinc/99/20/34/562992034.db2.gz	URZNSEWPQRLLLE-UHFFFAOYSA-N	0	2	499.567	1.011	1	30		JDEFLN
COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC#CC[NH+]3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862473	563002909	/nfs/dbraw/zinc/00/29/09/563002909.db2.gz	SBPZKNUSQCPAAY-XMMPIXPASA-N	0	2	482.558	1.552	1	30		JDEFLN
O=C(O)c1cn(C2CC2)c2cc(N3CCN(/C=N/C(=O)c4cnccn4)CC3)c(F)cc2c1=O	ZINC000028648364	563073631	/nfs/dbraw/zinc/07/36/31/563073631.db2.gz	LSIFNVCQFSFQFG-UVHMKAGCSA-N	0	2	464.457	1.954	1	30		JDEFLN
CSc1c(O)c2c(c(O)c1SC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@H+]3C	ZINC000040440086	563143854	/nfs/dbraw/zinc/14/38/54/563143854.db2.gz	XXOFZTUABAQTFI-VDVLUQLZSA-N	0	2	451.570	1.481	1	30		JDEFLN
CSc1c(O)c2c(c(O)c1SC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@@H+]3C	ZINC000040440086	563143855	/nfs/dbraw/zinc/14/38/55/563143855.db2.gz	XXOFZTUABAQTFI-VDVLUQLZSA-N	0	2	451.570	1.481	1	30		JDEFLN
COc1ccc(C=Nc2[nH]c3nnc(C)n3c(=O)c2S(=O)(=O)NN=Cc2cccs2)cc1	ZINC000043071729	563166334	/nfs/dbraw/zinc/16/63/34/563166334.db2.gz	IXJPBKJVWUCBJM-CLVAPQHMSA-N	0	2	471.524	1.859	1	30		JDEFLN
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(O)c3ccccc3c(O)c2-[n+]2ccccc2)cc1	ZINC000006018953	562936441	/nfs/dbraw/zinc/93/64/41/562936441.db2.gz	ZPEHOWSJXSHXBX-NHCUHLMSSA-O	0	2	450.496	1.900	1	30	endogenous,in-man	JDEFLN
CCOC(=O)c1cc(C#N)c(N2CC(NC(O)=NS(=O)(=O)Cc3ccccc3)C2)nc1C	ZINC000034845657	563116843	/nfs/dbraw/zinc/11/68/43/563116843.db2.gz	WWDNTQYRTZSERA-UHFFFAOYSA-N	0	2	457.512	1.661	1	30		JDEFLN
C#CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1	ZINC000049112153	563202455	/nfs/dbraw/zinc/20/24/55/563202455.db2.gz	RPZLZBLDESHXJP-OPEKNORGSA-N	0	2	479.472	1.985	1	30		JDEFLN
CO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1	ZINC000049110604	563202225	/nfs/dbraw/zinc/20/22/25/563202225.db2.gz	KKXXTKWKYIEKIK-NUGSKGIGSA-N	0	2	455.450	1.982	1	30		JDEFLN
C=C(C)[C@H]1O[C@@H](Oc2cc(=O)c3c(O)cc(-c4ccccc4)oc-3c2OC)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059588402	560082663	/nfs/dbraw/zinc/08/26/63/560082663.db2.gz	JWKKDHRXWNLKKZ-RSBOXOOMSA-N	0	2	456.447	1.937	1	30	biogenic,in-vitro	JDEFLN
COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](CC#CC[NH+]3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862472	563002833	/nfs/dbraw/zinc/00/28/33/563002833.db2.gz	SBPZKNUSQCPAAY-DEOSSOPVSA-N	0	2	482.558	1.552	1	30		JDEFLN
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CC[NH+]3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862468	563002845	/nfs/dbraw/zinc/00/28/45/563002845.db2.gz	DPNFTGXQMOIHKK-QFIPXVFZSA-N	0	2	458.536	1.819	1	30		JDEFLN
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CC[NH+]3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862469	563002919	/nfs/dbraw/zinc/00/29/19/563002919.db2.gz	DPNFTGXQMOIHKK-JOCHJYFZSA-N	0	2	458.536	1.819	1	30		JDEFLN
Cn1c[nH+]cc1CN1C[C@H](N(CC(=O)[O-])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815196	563079223	/nfs/dbraw/zinc/07/92/23/563079223.db2.gz	IIGHLDQHHJWZQC-GOSISDBHSA-N	0	2	466.523	1.394	1	30		JDEFLN
Nc1nc(Nc2ccc(S(=O)(=O)[N-]C(=O)C[NH3+])cc2)nn1C(=O)c1c(F)cccc1F	ZINC000036124406	563122400	/nfs/dbraw/zinc/12/24/00/563122400.db2.gz	ILMQREGUORVTSS-UHFFFAOYSA-N	0	2	451.415	1.175	1	30		JDEFLN
CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)[N@@H+]4C)C1=O	ZINC000043100609	563167082	/nfs/dbraw/zinc/16/70/82/563167082.db2.gz	LJQRATWOSMWLOU-ZIBADVQWSA-N	0	2	450.582	1.739	1	30		JDEFLN
CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)[N@H+]4C)C1=O	ZINC000043100609	563167083	/nfs/dbraw/zinc/16/70/83/563167083.db2.gz	LJQRATWOSMWLOU-ZIBADVQWSA-N	0	2	450.582	1.739	1	30		JDEFLN
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(O)c3ccccc3c(O)c2-[n+]2ccccc2)cc1	ZINC000006018955	562936445	/nfs/dbraw/zinc/93/64/45/562936445.db2.gz	ZPEHOWSJXSHXBX-SFTDATJTSA-O	0	2	450.496	1.900	1	30	endogenous,in-man	JDEFLN
CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)[N@@H+]4C)C1=O	ZINC000043100613	563167118	/nfs/dbraw/zinc/16/71/18/563167118.db2.gz	LJQRATWOSMWLOU-HSORIQKNSA-N	0	2	450.582	1.739	1	30		JDEFLN
CCSC1=C(SCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)[N@H+]4C)C1=O	ZINC000043100613	563167119	/nfs/dbraw/zinc/16/71/19/563167119.db2.gz	LJQRATWOSMWLOU-HSORIQKNSA-N	0	2	450.582	1.739	1	30		JDEFLN