smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)o1	ZINC000409132207	231169416	/nfs/dbraw/zinc/16/94/16/231169416.db2.gz	WYLOKDJTUGPJDM-VGOFMYFVSA-N	-2	0	387.369	3.074	40	10		GGCBRL
CC(C)C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000005371701	204127804	/nfs/dbraw/zinc/12/78/04/204127804.db2.gz	MBWBQONLJCZJOH-YFBAIUBQSA-N	-2	0	379.459	3.085	40	10		GGCBRL
CC(C)c1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000005374245	204129678	/nfs/dbraw/zinc/12/96/78/204129678.db2.gz	IWMBJDCNVCGAIG-GFAPJHNFSA-N	-2	0	393.486	3.329	40	10		GGCBRL
O=C([O-])C1=CC=CC(=NNc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)C1=O	ZINC000077313175	206211260	/nfs/dbraw/zinc/21/12/60/206211260.db2.gz	RQKGJJSJEOATBZ-QZQOTICOSA-N	-2	0	398.400	3.124	40	10	in-vitro	GGCBRL
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc(Cl)c([O-])c(Br)c1	ZINC000033668697	564414243	/nfs/dbraw/zinc/41/42/43/564414243.db2.gz	XZUJQBFJQCEAIH-WDZFZDKYSA-N	-2	0	393.624	3.270	40	10		GGCBRL
Cc1[n-]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1N=Nc1ccccc1	ZINC000100245006	570270015	/nfs/dbraw/zinc/27/00/15/570270015.db2.gz	QDTMJKXRTWLGGY-MJWGMMHASA-N	-2	0	392.824	3.462	40	10		GGCBRL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000038160200	570410787	/nfs/dbraw/zinc/41/07/87/570410787.db2.gz	NBTVPWWGWRBKHB-MDWZMJQESA-N	-2	0	397.343	3.206	40	10		GGCBRL
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)o1	ZINC000004992966	570650173	/nfs/dbraw/zinc/65/01/73/570650173.db2.gz	YDQBSERLOOKXBZ-LFIBNONCSA-N	-2	0	394.383	3.049	40	10		GGCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C(=O)[O-])cc3)C2=O)cc1Cl	ZINC000408990383	570689652	/nfs/dbraw/zinc/68/96/52/570689652.db2.gz	XHNVEPDCQCOYEC-ZSOIEALJSA-N	-2	0	384.775	3.013	40	10		GGCBRL
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)o1	ZINC000409400460	231201087	/nfs/dbraw/zinc/20/10/87/231201087.db2.gz	RELFNSXGGRYJNV-PDGQHHTCSA-N	-2	0	388.379	3.415	40	10		GGCBRL
CC(C)c1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000027530434	206253451	/nfs/dbraw/zinc/25/34/51/206253451.db2.gz	IWMBJDCNVCGAIG-FYQHACEVSA-N	-2	0	393.486	3.329	40	10		GGCBRL
C[C@H]1[C@@H]2C=C[C@H]1[C@@H](c1c3ccc([O-])c(O)c3oc3c(O)c(=O)ccc1-3)[C@H]2C(=O)[O-]	ZINC000005030654	560200441	/nfs/dbraw/zinc/20/04/41/560200441.db2.gz	BSAMRWOMXJWVCE-BGVQVSHUSA-N	-2	0	394.379	3.251	40	10	in-vitro	GGCBRL
Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1	ZINC000004657312	570390004	/nfs/dbraw/zinc/39/00/04/570390004.db2.gz	UPPOMTNFJLEUQG-PDGQHHTCSA-N	-2	0	388.379	3.415	40	10		GGCBRL
CN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)SC1=S	ZINC000009234871	570553266	/nfs/dbraw/zinc/55/32/66/570553266.db2.gz	VNWGPDHDIPBNGE-NTUHNPAUSA-N	-2	0	389.410	3.174	40	10		GGCBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(C2CCCC2)C1=O	ZINC000004992967	570650057	/nfs/dbraw/zinc/65/00/57/570650057.db2.gz	NEXSASASPMQTOV-LFIBNONCSA-N	-2	0	380.404	3.131	40	10		GGCBRL
O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000409045129	231150389	/nfs/dbraw/zinc/15/03/89/231150389.db2.gz	FEZWADRSCVUWMZ-WUXMJOGZSA-N	-2	0	393.182	3.071	40	10		GGCBRL
O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000409050098	231151358	/nfs/dbraw/zinc/15/13/58/231151358.db2.gz	YUHPYGHQQIMGIN-KPKJPENVSA-N	-2	0	377.183	3.365	40	10		GGCBRL
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)o1	ZINC000409148414	231172079	/nfs/dbraw/zinc/17/20/79/231172079.db2.gz	YONSULJCCXOMPO-VGOFMYFVSA-N	-2	0	387.369	3.074	40	10		GGCBRL
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)o1	ZINC000409399603	231201076	/nfs/dbraw/zinc/20/10/76/231201076.db2.gz	KKKFLCBZJHUJCC-PDGQHHTCSA-N	-2	0	388.379	3.415	40	10		GGCBRL
O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccccc1[S-]	ZINC000016450228	210190842	/nfs/dbraw/zinc/19/08/42/210190842.db2.gz	LAXDKGCPDMOVAG-XFXZXTDPSA-N	-2	0	389.889	3.372	40	10		GGCBRL
CC(C)c1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000005374246	209591365	/nfs/dbraw/zinc/59/13/65/209591365.db2.gz	IWMBJDCNVCGAIG-CKXDQPNJSA-N	-2	0	393.486	3.329	40	10		GGCBRL
Cc1ccc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)o1	ZINC000002680086	211515844	/nfs/dbraw/zinc/51/58/44/211515844.db2.gz	DAYZATPKMFBXQU-NTUHNPAUSA-N	-2	0	389.410	3.390	40	10		GGCBRL
O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000409045179	231150483	/nfs/dbraw/zinc/15/04/83/231150483.db2.gz	FNXVFGGPPZIDKX-VZUCSPMQSA-N	-2	0	393.182	3.071	40	10		GGCBRL
CCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000005371707	220863583	/nfs/dbraw/zinc/86/35/83/220863583.db2.gz	KIDKMNWRVZKTDM-FNWMBBJUSA-N	-2	0	379.459	3.229	40	10		GGCBRL
CCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000005371704	220863683	/nfs/dbraw/zinc/86/36/83/220863683.db2.gz	KIDKMNWRVZKTDM-VWLVURMCSA-N	-2	0	379.459	3.229	40	10		GGCBRL
O=C([O-])c1cc(NC2=NC(=O)C(=Cc3ccc(F)cc3)S2)cc(C(=O)[O-])c1	ZINC000016928356	221373856	/nfs/dbraw/zinc/37/38/56/221373856.db2.gz	KQYZCEWSFHZLAL-RZNTYIFUSA-N	-2	0	386.360	3.305	40	10		GGCBRL
CC(C)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000408940803	528056700	/nfs/dbraw/zinc/05/67/00/528056700.db2.gz	VDVHMFLUPUYBHE-GZTJUZNOSA-N	-2	0	378.384	3.175	40	10		GGCBRL
CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S	ZINC000005371699	204128357	/nfs/dbraw/zinc/12/83/57/204128357.db2.gz	MBWBQONLJCZJOH-OEMOTLHWSA-N	-2	0	379.459	3.085	40	10		GGCBRL
Cc1[n-]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1N=Nc1ccccc1	ZINC000100244990	205605587	/nfs/dbraw/zinc/60/55/87/205605587.db2.gz	QDTMJKXRTWLGGY-RAJOGRCSSA-N	-2	0	392.824	3.462	40	10		GGCBRL
CCc1nc(SC(=Cc2ccc(N(C)C)c(Br)c2)C(=O)[O-])n[nH]1	ZINC000213395280	565896220	/nfs/dbraw/zinc/89/62/20/565896220.db2.gz	WPZWUFUAKMBROH-WQLSENKSSA-N	-2	0	397.298	3.413	40	10		GGCBRL
O=C([O-])CCCCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])SC1=S	ZINC000017748184	570709046	/nfs/dbraw/zinc/70/90/46/570709046.db2.gz	HMQQUIKHRDIYEV-LCYFTJDESA-N	-2	0	396.446	3.147	40	10		GGCBRL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000016292660	1399227666	/nfs/dbraw/zinc/22/76/66/1399227666.db2.gz	SLQXJFHKDNFDEI-NTUHNPAUSA-N	-2	0	397.343	3.124	40	10		GGCBRL
O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000409046034	231150652	/nfs/dbraw/zinc/15/06/52/231150652.db2.gz	IBNFGNGMMCHDMU-IZZDOVSWSA-N	-2	0	377.183	3.365	40	10		GGCBRL
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1C	ZINC000015013949	207040333	/nfs/dbraw/zinc/04/03/33/207040333.db2.gz	NRPGORHCDBAHOG-DHDCSXOGSA-N	-2	0	383.429	3.012	40	10		GGCBRL
Cc1[n-]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1N=Nc1ccccc1	ZINC000100244996	208374349	/nfs/dbraw/zinc/37/43/49/208374349.db2.gz	QDTMJKXRTWLGGY-AMGRQBIBSA-N	-2	0	392.824	3.462	40	10		GGCBRL
O=C([O-])c1ccc(N2C(=O)[N-]C(=O)/C(=C\c3cccc4ccccc34)C2=O)cc1	ZINC000000986678	136196081	/nfs/dbraw/zinc/19/60/81/136196081.db2.gz	ALGCHAJBAVNCKT-LDADJPATSA-N	-2	0	386.363	3.204	40	10		GGCBRL
Cc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000409319164	534014847	/nfs/dbraw/zinc/01/48/47/534014847.db2.gz	BIJCVLUSVCEHAW-YVMONPNESA-N	-2	0	396.359	3.072	40	10		GGCBRL
Cc1ccc(C(=O)[O-])cc1NC1=NC(=O)C(=Cc2ccc(C(=O)[O-])cc2)S1	ZINC000054164366	570676318	/nfs/dbraw/zinc/67/63/18/570676318.db2.gz	XFZDIPZMZJLNAI-NVNXTCNLSA-N	-2	0	382.397	3.474	40	10		GGCBRL
O=C([O-])c1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1	ZINC000035648241	957213478	/nfs/dbraw/zinc/21/34/78/957213478.db2.gz	XGSDTADDVLFQKU-RIYZIHGNSA-N	-2	0	385.422	3.489	40	10		GGCBRL
O=C([O-])c1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1	ZINC000005373361	209591081	/nfs/dbraw/zinc/59/10/81/209591081.db2.gz	XGSDTADDVLFQKU-ZSOIEALJSA-N	-2	0	385.422	3.489	40	10		GGCBRL
CC(C)c1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000027530435	209178114	/nfs/dbraw/zinc/17/81/14/209178114.db2.gz	IWMBJDCNVCGAIG-OZYJXZHSSA-N	-2	0	393.486	3.329	40	10		GGCBRL
Cc1[n-]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1N=Nc1ccccc1	ZINC000100245001	211384574	/nfs/dbraw/zinc/38/45/74/211384574.db2.gz	QDTMJKXRTWLGGY-IJYGLTAASA-N	-2	0	392.824	3.462	40	10		GGCBRL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)/C(=C\c3ccco3)SC2=S)c1	ZINC000005371013	564215518	/nfs/dbraw/zinc/21/55/18/564215518.db2.gz	ZVZZYFGSBSZEIX-KPKJPENVSA-N	-2	0	375.383	3.082	40	10		GGCBRL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2nc(-c3ccccc3)cs2)c1	ZINC000223371081	565908513	/nfs/dbraw/zinc/90/85/13/565908513.db2.gz	LAJWEUSQZMRABV-UHFFFAOYSA-N	-2	0	378.406	3.448	40	10		GGCBRL
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1c1c2ccc([O-])c(O)c2oc2c(O)c(=O)ccc1-2	ZINC000005030653	570425275	/nfs/dbraw/zinc/42/52/75/570425275.db2.gz	LGWWQMQBPJNCFQ-IOWHJBRQSA-N	-2	0	380.352	3.005	40	10		GGCBRL
Cc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)o1	ZINC000012602905	1399050360	/nfs/dbraw/zinc/05/03/60/1399050360.db2.gz	DAYZATPKMFBXQU-QPEQYQDCSA-N	-2	0	389.410	3.390	40	10		GGCBRL
C[C@@H]1[C@@H]2C=C[C@H]1[C@@H](c1c3ccc([O-])c(O)c3oc3c(O)c(=O)ccc1-3)[C@H]2C(=O)[O-]	ZINC000005030656	560200468	/nfs/dbraw/zinc/20/04/68/560200468.db2.gz	BSAMRWOMXJWVCE-XBNVSQACSA-N	-2	0	394.379	3.251	40	10	in-vitro	GGCBRL
O=C([O-])c1cc(S(=O)(=O)[N-]c2nc(-c3ccccc3)cs2)ccc1F	ZINC000223372497	565909167	/nfs/dbraw/zinc/90/91/67/565909167.db2.gz	FIFHJXVSDYLEHC-UHFFFAOYSA-N	-2	0	378.406	3.448	40	10		GGCBRL
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1c1c2ccc([O-])c(O)c2oc2c(O)c(=O)ccc1-2	ZINC000005030650	570425282	/nfs/dbraw/zinc/42/52/82/570425282.db2.gz	LGWWQMQBPJNCFQ-PPZCWDAYSA-N	-2	0	380.352	3.005	40	10		GGCBRL