smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1n(CCCC2CCCC2)nnn1-c1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1	ZINC000003919992	561685621	/nfs/dbraw/zinc/68/56/21/561685621.db2.gz	GCRTUWDFTYDUFB-LJAQVGFWSA-N	0	1	591.738	3.461	10	0		KGAEMN
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1	ZINC000004217406	561694514	/nfs/dbraw/zinc/69/45/14/561694514.db2.gz	UXIGZRQVLGFTOU-VQXQMPIVSA-N	0	1	630.852	3.096	10	0	world	KGAEMN
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c21	ZINC000004732182	552473435	/nfs/dbraw/zinc/47/34/35/552473435.db2.gz	KGEDXUMHZLKDAV-UHFFFAOYSA-N	0	1	525.377	3.122	10	0		KGAEMN
COC(=O)c1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc(C(=O)OC)c1	ZINC000004732236	552473343	/nfs/dbraw/zinc/47/33/43/552473343.db2.gz	VOBNPXKNWOEJQL-UHFFFAOYSA-N	0	1	537.388	3.122	10	0		KGAEMN
COC(=O)c1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc(C(=O)OC)c1	ZINC000004732332	552473422	/nfs/dbraw/zinc/47/34/22/552473422.db2.gz	WSCWYDXHVZMWRF-LLVKDONJSA-N	0	1	525.377	3.121	10	0		KGAEMN
COC(=O)c1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc(C(=O)OC)c1	ZINC000004732335	552473385	/nfs/dbraw/zinc/47/33/85/552473385.db2.gz	WSCWYDXHVZMWRF-NSHDSACASA-N	0	1	525.377	3.121	10	0		KGAEMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nnc(/C=C/c4c(O)ccc5ccccc54)c(=O)n3N)cc2)n1	ZINC000005579402	561696742	/nfs/dbraw/zinc/69/67/42/561696742.db2.gz	ZITHNYOUVLIXPR-OUKQBFOZSA-N	0	1	556.608	3.333	10	0		KGAEMN
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c([O-])c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000008214808	552984828	/nfs/dbraw/zinc/98/48/28/552984828.db2.gz	USZYSDMBJDPRIF-UNJNAYKCSA-N	0	1	811.878	3.158	10	0		KGAEMN
COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(C3C4CC5CC(C4)CC3C5)C2)cc1	ZINC000012457390	553367063	/nfs/dbraw/zinc/36/70/63/553367063.db2.gz	LKCGXUCXTGLVCU-FXGAKHIGSA-N	0	1	504.718	3.358	10	0		KGAEMN
COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(C3C4CC5CC(C4)CC3C5)C2)cc1	ZINC000012457392	553367103	/nfs/dbraw/zinc/36/71/03/553367103.db2.gz	LKCGXUCXTGLVCU-DSDNOGJTSA-N	0	1	504.718	3.358	10	0		KGAEMN
Cc1cc(-c2cccc(NS(C)(=O)=O)c2)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12	ZINC000028702782	561947306	/nfs/dbraw/zinc/94/73/06/561947306.db2.gz	VTSREOCPHUZXLM-UHFFFAOYSA-N	0	1	581.724	3.489	10	0		KGAEMN
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1	ZINC000040424212	562076440	/nfs/dbraw/zinc/07/64/40/562076440.db2.gz	ZTAVAPSIWBETQP-FQEVSTJZSA-N	0	1	525.502	3.427	10	0		KGAEMN
Cc1cc(N2CCN(CCO)CC2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21	ZINC000043052567	562645082	/nfs/dbraw/zinc/64/50/82/562645082.db2.gz	IHQMLJBDDJVMHI-HSZRJFAPSA-N	0	1	523.037	3.140	10	0		KGAEMN
CC(C)(C)C(=O)OC[C@H]1O[C@H](N)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	ZINC000044608698	554302478	/nfs/dbraw/zinc/30/24/78/554302478.db2.gz	IPRZVEFFDTWBGV-ICUGJSFKSA-N	0	1	515.644	3.133	10	0		KGAEMN
COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)[C@H](CN3CCCC3)C2)c(Br)c1OC	ZINC000049898823	562692871	/nfs/dbraw/zinc/69/28/71/562692871.db2.gz	RUEIMHUOBMTXSJ-GOSISDBHSA-N	0	1	657.971	3.025	10	0		KGAEMN
COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)[C@@H](CN3CCCC3)C2)c(Br)c1OC	ZINC000049898824	562692860	/nfs/dbraw/zinc/69/28/60/562692860.db2.gz	RUEIMHUOBMTXSJ-SFHVURJKSA-N	0	1	657.971	3.025	10	0		KGAEMN
COc1ncc(-c2nc(N3CCOCC3)nc3c(C[NH+]4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1[N-]S(C)(=O)=O	ZINC000230454578	572186500	/nfs/dbraw/zinc/18/65/00/572186500.db2.gz	NVWKNQGHVMMAJW-UHFFFAOYSA-N	0	1	588.706	3.031	10	0		KGAEMN