smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)Oc1cccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1	ZINC000409408089	262509749	/nfs/dbraw/zinc/50/97/49/262509749.db2.gz	PDSYBIQUQQPBGV-ATVHPVEESA-N	-1	1	322.364	2.935	40	10		DFCBMM
Cc1c(C)c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	ZINC000026786633	425812522	/nfs/dbraw/zinc/81/25/22/425812522.db2.gz	MIAPIVRRIZLQSL-UHFFFAOYSA-N	-1	1	322.342	2.718	40	10		DFCBMM
CCOc1ccccc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O	ZINC000000051731	425530992	/nfs/dbraw/zinc/53/09/92/425530992.db2.gz	FVRFBORUGTURCP-NTCAYCPXSA-N	-1	1	308.337	2.547	40	10		DFCBMM
COc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc1	ZINC000032109767	425838194	/nfs/dbraw/zinc/83/81/94/425838194.db2.gz	WQMDZIPJUZAZBC-BOPFTXTBSA-N	-1	1	322.364	2.773	40	10		DFCBMM
CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C/c1ccccc1O	ZINC000100807888	426483225	/nfs/dbraw/zinc/48/32/25/426483225.db2.gz	POUVHVLYRAMAON-GXDHUFHOSA-N	-1	1	322.320	2.540	40	10		DFCBMM
COc1ccc(-n2cccc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000408954257	257225588	/nfs/dbraw/zinc/22/55/88/257225588.db2.gz	SETUQZAGZHFIJL-UKTHLTGXSA-N	-1	1	316.407	2.975	40	10		DFCBMM
COc1ccccc1/C=C1/C(=O)[N-]N(c2ccc(C)c(C)c2)C1=O	ZINC000014923087	425776966	/nfs/dbraw/zinc/77/69/66/425776966.db2.gz	KHDRSVJXQZYRQG-WJDWOHSUSA-N	-1	1	322.364	2.773	40	10		DFCBMM
Cc1ccc2cc(C=C3SC(=S)[N-]C3=O)c(=O)[nH]c2c1	ZINC000011330421	281138394	/nfs/dbraw/zinc/13/83/94/281138394.db2.gz	QZAPCEXAPTYQID-IZZDOVSWSA-N	-1	1	302.380	2.738	40	10		DFCBMM
Cc1ccc(O)c(/C=C2\C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)c1	ZINC000000452823	425561512	/nfs/dbraw/zinc/56/15/12/425561512.db2.gz	YJCMGQYNZXRELQ-MHWRWJLKSA-N	-1	1	322.364	2.779	40	10		DFCBMM
Cc1[nH]c2ccccc2c1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O	ZINC000409399834	428675312	/nfs/dbraw/zinc/67/53/12/428675312.db2.gz	NKOKCWPQBAIDRF-WJDWOHSUSA-N	-1	1	317.348	2.938	40	10		DFCBMM
Cc1cc(/C=C2/NC(=S)[N-]C2=O)c(C)n1-c1cccc(C)c1	ZINC000000448665	425561562	/nfs/dbraw/zinc/56/15/62/425561562.db2.gz	VYNGXPQZGBDBLS-OQLLNIDSSA-N	-1	1	311.410	2.748	40	10		DFCBMM
O=C1[N-]C(=S)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000013475929	425754507	/nfs/dbraw/zinc/75/45/07/425754507.db2.gz	NBYJQRLZAULILW-YWEYNIOJSA-N	-1	1	300.748	2.737	40	10		DFCBMM
CC(C)Oc1ccccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O	ZINC000035223809	398551046	/nfs/dbraw/zinc/55/10/46/398551046.db2.gz	GPMSZGNPYIJZHB-VBKFSLOCSA-N	-1	1	322.364	2.935	40	10		DFCBMM
CSc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1	ZINC000108192925	398707596	/nfs/dbraw/zinc/70/75/96/398707596.db2.gz	HLFHJMZAOQGFAV-PTNGSMBKSA-N	-1	1	310.378	2.870	40	10		DFCBMM
Cc1cccc(N2[N-]C(=O)/C(=C/c3c[nH]c4ccccc34)C2=O)c1	ZINC000032099669	425838082	/nfs/dbraw/zinc/83/80/82/425838082.db2.gz	FLJYGHSXJKKCBM-YBEGLDIGSA-N	-1	1	317.348	2.938	40	10		DFCBMM
CC1(C)COc2ccc(C=C3SC(=S)[N-]C3=O)cc2OC1	ZINC000225370076	281298657	/nfs/dbraw/zinc/29/86/57/281298657.db2.gz	NEILQKPWWBWEQO-WUXMJOGZSA-N	-1	1	321.423	2.973	40	10		DFCBMM
COc1c([O-])c(O)c2oc(-c3ccccc3)cc(=O)c2c1OC	ZINC000006624550	181362406	/nfs/dbraw/zinc/36/24/06/181362406.db2.gz	CEDINFOMXSQPIQ-UHFFFAOYSA-N	-1	1	314.293	2.888	40	10		DFCBMM
Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1C1CC1	ZINC000033316466	291631065	/nfs/dbraw/zinc/63/10/65/291631065.db2.gz	PCPHOHKNRWASAG-GHXNOFRVSA-N	-1	1	303.387	2.537	40	10		DFCBMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1c[nH]c2ccccc12	ZINC000000359159	425555486	/nfs/dbraw/zinc/55/54/86/425555486.db2.gz	NUINRSPZUPJWHB-XNTDXEJSSA-N	-1	1	303.321	2.629	40	10		DFCBMM
CCc1n[n-]c(=S)n1NCc1ccc(N2CCCC2)cc1	ZINC000007365398	425642274	/nfs/dbraw/zinc/64/22/74/425642274.db2.gz	BGSZNMXISCWIGE-UHFFFAOYSA-N	-1	1	303.435	2.847	40	10		DFCBMM
C[C@H]1Cc2ccc3c(c2C(=O)C1)C(=O)c1cccc([O-])c1C3=O	ZINC000006481654	280026137	/nfs/dbraw/zinc/02/61/37/280026137.db2.gz	ZAWXOCUFQSQDJS-VIFPVBQESA-N	-1	1	306.317	2.933	40	10	in-vitro	DFCBMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccccn1	ZINC000409233838	257220479	/nfs/dbraw/zinc/22/04/79/257220479.db2.gz	HYNVROLULOPKKW-XYOKQWHBSA-N	-1	1	315.423	2.978	40	10		DFCBMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1C[C@@H]1CCCO1	ZINC000409198291	257221400	/nfs/dbraw/zinc/22/14/00/257221400.db2.gz	BROSOCMYHKIOLQ-BPLGCGBFSA-N	-1	1	322.455	2.773	40	10		DFCBMM
CCOc1cccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1	ZINC000409409696	428678126	/nfs/dbraw/zinc/67/81/26/428678126.db2.gz	WLOXXFYWQOGUKA-VBKFSLOCSA-N	-1	1	308.337	2.547	40	10		DFCBMM
CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C\c1cccc(O)c1	ZINC000017218416	182079724	/nfs/dbraw/zinc/07/97/24/182079724.db2.gz	FDZSCDZXIHCVLD-GDNBJRDFSA-N	-1	1	322.320	2.540	40	10		DFCBMM
O=C1[N-]C(=S)SC1=CNc1ccc(Br)cc1	ZINC000584906246	398431512	/nfs/dbraw/zinc/43/15/12/398431512.db2.gz	JLQKWBDQWROWMK-YVMONPNESA-N	-1	1	315.217	2.850	40	10		DFCBMM
O=C1[N-]C(=S)SC1=CNc1cccc(Br)c1	ZINC000584906276	398431443	/nfs/dbraw/zinc/43/14/43/398431443.db2.gz	NYHLKNBQIBLIIW-YVMONPNESA-N	-1	1	315.217	2.850	40	10		DFCBMM
CC(=O)Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1	ZINC000003135918	425610455	/nfs/dbraw/zinc/61/04/55/425610455.db2.gz	UQUSTYXIEAIUPS-UHFFFAOYSA-N	-1	1	320.563	2.833	40	10		DFCBMM
CCc1nnc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)s1	ZINC000408720990	257228163	/nfs/dbraw/zinc/22/81/63/257228163.db2.gz	HSSIQQNYRFJAQJ-VMPITWQZSA-N	-1	1	323.424	2.849	40	10		DFCBMM
O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1cccc(Cl)c1	ZINC000006829577	181396548	/nfs/dbraw/zinc/39/65/48/181396548.db2.gz	CBFOQQRKCJBTRW-UHFFFAOYSA-N	-1	1	313.744	2.820	40	10		DFCBMM
COc1cc(Cl)c(C=C2SC(=S)[N-]C2=O)cc1OC	ZINC000408890881	257226010	/nfs/dbraw/zinc/22/60/10/257226010.db2.gz	HVFVZJLUIXASOT-WMZJFQQLSA-N	-1	1	315.803	2.846	40	10		DFCBMM
C[C@@H]1Cc2ccc3c(c2C(=O)C1)C(=O)c1cccc([O-])c1C3=O	ZINC000005886329	279014863	/nfs/dbraw/zinc/01/48/63/279014863.db2.gz	ZAWXOCUFQSQDJS-SECBINFHSA-N	-1	1	306.317	2.933	40	10		DFCBMM
CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C\c1ccc(O)cc1	ZINC000017920329	182088465	/nfs/dbraw/zinc/08/84/65/182088465.db2.gz	MZQWCAPKLLGVAL-GDNBJRDFSA-N	-1	1	322.320	2.540	40	10		DFCBMM
Cc1cc(/C=C2\NC(=S)[N-]C2=O)c(C)n1-c1cccc(F)c1	ZINC000002736045	425600290	/nfs/dbraw/zinc/60/02/90/425600290.db2.gz	FTUSILATNJPQQR-AUWJEWJLSA-N	-1	1	315.373	2.578	40	10		DFCBMM
Cc1cc(=O)n(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)[n-]1	ZINC000255187876	275925729	/nfs/dbraw/zinc/92/57/29/275925729.db2.gz	HHUXGDHGJACYIA-UHFFFAOYSA-N	-1	1	304.305	2.575	40	10		DFCBMM
CCc1ccc(N2[N-]C(=O)/C(=C\c3ccc(OC)cc3)C2=O)cc1	ZINC000000184084	425543659	/nfs/dbraw/zinc/54/36/59/425543659.db2.gz	HETJZWPSURWFTL-SFQUDFHCSA-N	-1	1	322.364	2.719	40	10		DFCBMM
Cn1cc2cc(O)c(=O)cc-2c2ccc3cc([O-])c(O)cc3c21	ZINC000001731313	425587791	/nfs/dbraw/zinc/58/77/91/425587791.db2.gz	YTMNPVQJHWPSQJ-UHFFFAOYSA-O	-1	1	308.313	2.793	40	10		DFCBMM
CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C/c1ccc(O)cc1	ZINC000100807910	276186633	/nfs/dbraw/zinc/18/66/33/276186633.db2.gz	MZQWCAPKLLGVAL-XNTDXEJSSA-N	-1	1	322.320	2.540	40	10		DFCBMM
CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C/c1cccc(O)c1	ZINC000100807874	426483022	/nfs/dbraw/zinc/48/30/22/426483022.db2.gz	FDZSCDZXIHCVLD-XNTDXEJSSA-N	-1	1	322.320	2.540	40	10		DFCBMM
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C=C1SC(=S)[N-]C1=O	ZINC000013548920	280183604	/nfs/dbraw/zinc/18/36/04/280183604.db2.gz	VXSZVZBQTOFQDD-WZUFQYTHSA-N	-1	1	319.367	2.873	40	10		DFCBMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1C[C@H]1CCCO1	ZINC000409198290	257221285	/nfs/dbraw/zinc/22/12/85/257221285.db2.gz	BROSOCMYHKIOLQ-BFTHVDOESA-N	-1	1	322.455	2.773	40	10		DFCBMM
Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)ccc1F	ZINC000074931890	191390221	/nfs/dbraw/zinc/39/02/21/191390221.db2.gz	OEYNRIUNVPNIGA-UHFFFAOYSA-N	-1	1	309.318	2.664	40	10		DFCBMM
CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C\c1ccccc1O	ZINC000017218402	182079989	/nfs/dbraw/zinc/07/99/89/182079989.db2.gz	POUVHVLYRAMAON-UVTDQMKNSA-N	-1	1	322.320	2.540	40	10		DFCBMM
O=C(CSc1nc2ccccc2[nH]1)c1ccc([O-])c(O)c1	ZINC000000009853	425529590	/nfs/dbraw/zinc/52/95/90/425529590.db2.gz	NVYSVDRYESXWBD-UHFFFAOYSA-N	-1	1	300.339	2.949	40	10	in-vitro	DFCBMM
O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1ccc(Cl)cc1	ZINC000005683797	425625580	/nfs/dbraw/zinc/62/55/80/425625580.db2.gz	QJLWSUZFWHSXJQ-UHFFFAOYSA-N	-1	1	313.744	2.820	40	10		DFCBMM
CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C\c1ccccc1	ZINC000016160979	275925455	/nfs/dbraw/zinc/92/54/55/275925455.db2.gz	RPBOTESKPXVNGO-PTNGSMBKSA-N	-1	1	306.321	2.834	40	10		DFCBMM