smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCSc1nc([O-])c(C(c2cccc(OC)c2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[n-]1	ZINC000016213770	519079543	/nfs/dbraw/zinc/07/95/43/519079543.db2.gz	AUKIUSDMUIHMGB-UHFFFAOYSA-N	-2	3	486.575	3.009	50	30		JGEAHL
C=CCSc1nc([O-])c(C(c2cccc(OC)c2)C2C(=O)N=C(SCC=C)[N-]C2=O)c(=O)[n-]1	ZINC000016213770	519079548	/nfs/dbraw/zinc/07/95/48/519079548.db2.gz	AUKIUSDMUIHMGB-UHFFFAOYSA-N	-3	3	486.575	3.009	50	30		JGEAHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000023424284	525616277	/nfs/dbraw/zinc/61/62/77/525616277.db2.gz	MLOVXWAKACPJSM-KGENOOAVSA-N	-2	3	474.520	3.016	50	30		JGEAHL
COc1ccc([N-]S(=O)(=O)c2ccc(Cc3c(C)[n-]c(=O)c(C#N)c3C)cc2)c(OC)c1	ZINC000015860625	556031751	/nfs/dbraw/zinc/03/17/51/556031751.db2.gz	REWVQFDXUXUEHG-UHFFFAOYSA-N	-2	3	453.520	3.272	50	30		JGEAHL
CSCC[C@H](/N=C(\[N-]S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)[O-]	ZINC000006131650	562936832	/nfs/dbraw/zinc/93/68/32/562936832.db2.gz	QGHMSZNWVDLOMT-INIZCTEOSA-N	-2	3	471.398	3.381	50	30		JGEAHL
CSCC[C@@H](/N=C(\[N-]S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)[O-]	ZINC000006131651	562936839	/nfs/dbraw/zinc/93/68/39/562936839.db2.gz	QGHMSZNWVDLOMT-MRXNPFEDSA-N	-2	3	471.398	3.381	50	30		JGEAHL
CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1	ZINC000033007097	569615263	/nfs/dbraw/zinc/61/52/63/569615263.db2.gz	JTAJDPUUCBWRBA-UHFFFAOYSA-N	-2	3	456.568	3.174	50	30		JGEAHL
CSc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N(C)CCC#N)c(=O)c3c2)c1	ZINC000020211962	555704936	/nfs/dbraw/zinc/70/49/36/555704936.db2.gz	AMQIZVHWLQQGTI-UHFFFAOYSA-N	-2	3	456.549	3.036	50	30		JGEAHL
CSc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N(C)CCC#N)c([O-])c3c2)c1	ZINC000020211962	555704938	/nfs/dbraw/zinc/70/49/38/555704938.db2.gz	AMQIZVHWLQQGTI-UHFFFAOYSA-N	-2	3	456.549	3.036	50	30		JGEAHL
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1	ZINC000032961677	556578768	/nfs/dbraw/zinc/57/87/68/556578768.db2.gz	NLSWTFZCYGGZHK-UHFFFAOYSA-N	-2	3	456.568	3.345	50	30		JGEAHL
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C([O-])=C(C(=O)C(C)C)[C@H]2c2ccc(C(=O)[O-])cc2)c1	ZINC000062621093	569613516	/nfs/dbraw/zinc/61/35/16/569613516.db2.gz	YBQQKSUZOAPMFL-LJQANCHMSA-N	-2	3	481.457	3.083	50	30		JGEAHL
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C([O-])C(C)C)[C@H]2c2ccc(C(=O)[O-])cc2)c1	ZINC000062621093	569613517	/nfs/dbraw/zinc/61/35/17/569613517.db2.gz	YBQQKSUZOAPMFL-LJQANCHMSA-N	-2	3	481.457	3.083	50	30		JGEAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1C	ZINC000033007067	569615246	/nfs/dbraw/zinc/61/52/46/569615246.db2.gz	FJSKBYUJSHZGGS-UHFFFAOYSA-N	-2	3	456.568	3.147	50	30		JGEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036353082	569771508	/nfs/dbraw/zinc/77/15/08/569771508.db2.gz	FDGSJWGECAOZPR-FQEVSTJZSA-N	-2	3	464.360	3.198	50	30		JGEAHL
CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1	ZINC000040451063	569829250	/nfs/dbraw/zinc/82/92/50/569829250.db2.gz	QDWRHQJQWAESNZ-UHFFFAOYSA-N	-2	3	470.595	3.420	50	30		JGEAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000016129027	524644913	/nfs/dbraw/zinc/64/49/13/524644913.db2.gz	DWGIHISBOUJMCO-UHFFFAOYSA-N	-2	3	457.533	3.477	50	30		JGEAHL
O=c1[n-]c(=S)[nH]c([O-])c1N=Nc1c(Br)cc(Br)cc1Br	ZINC000003083602	527057000	/nfs/dbraw/zinc/05/70/00/527057000.db2.gz	YVZPOUCDDTWEPO-UHFFFAOYSA-N	-2	3	484.955	3.113	50	30		JGEAHL
CN(Cc1cc(C#N)ccc1F)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000032914659	556538796	/nfs/dbraw/zinc/53/87/96/556538796.db2.gz	OTXZVYWZXAMQRX-UHFFFAOYSA-N	-2	3	484.465	3.384	50	30		JGEAHL
O=C1Nc2ccccc2C1=N[N-]c1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1	ZINC000008427523	554582911	/nfs/dbraw/zinc/58/29/11/554582911.db2.gz	LTURAPJDQVOZJM-UHFFFAOYSA-N	-2	3	459.470	3.282	50	30		JGEAHL
CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1	ZINC000032961680	556578668	/nfs/dbraw/zinc/57/86/68/556578668.db2.gz	NKZHTHSTIDTMEX-UHFFFAOYSA-N	-2	3	470.595	3.420	50	30		JGEAHL
CN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1[C@@H](c1c([O-])coc1[O-])C1=C([O-])COC1=O	ZINC000101368620	569794527	/nfs/dbraw/zinc/79/45/27/569794527.db2.gz	GRZQCUNXXLMZEI-LJQANCHMSA-N	-3	3	452.419	3.053	50	30		JGEAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1C	ZINC000032961690	556578703	/nfs/dbraw/zinc/57/87/03/556578703.db2.gz	KFOQUUCIWMTIGJ-UHFFFAOYSA-N	-2	3	456.568	3.147	50	30		JGEAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)c(C)c1	ZINC000032985219	569608332	/nfs/dbraw/zinc/60/83/32/569608332.db2.gz	IJPXDCJDGUKTDV-UHFFFAOYSA-N	-2	3	493.589	3.386	50	30		JGEAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])c(C)c1	ZINC000033007118	569615230	/nfs/dbraw/zinc/61/52/30/569615230.db2.gz	WJEHFVPJBVTXNI-UHFFFAOYSA-N	-2	3	456.568	3.147	50	30		JGEAHL
C=CCSc1nc([O-])c(C(c2ccc(C)cc2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[n-]1	ZINC000016225448	519080048	/nfs/dbraw/zinc/08/00/48/519080048.db2.gz	GZQJBAHBPCIIKI-UHFFFAOYSA-N	-2	3	470.576	3.309	50	30		JGEAHL
C=CCSc1nc([O-])c(C(c2ccc(C)cc2)C2C(=O)N=C(SCC=C)[N-]C2=O)c(=O)[n-]1	ZINC000016225448	519080057	/nfs/dbraw/zinc/08/00/57/519080057.db2.gz	GZQJBAHBPCIIKI-UHFFFAOYSA-N	-3	3	470.576	3.309	50	30		JGEAHL
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C([O-])=C(C(=O)C(C)C)[C@@H]2c2ccc(C(=O)[O-])cc2)c1	ZINC000062621096	569613486	/nfs/dbraw/zinc/61/34/86/569613486.db2.gz	YBQQKSUZOAPMFL-IBGZPJMESA-N	-2	3	481.457	3.083	50	30		JGEAHL
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C([O-])C(C)C)[C@@H]2c2ccc(C(=O)[O-])cc2)c1	ZINC000062621096	569613487	/nfs/dbraw/zinc/61/34/87/569613487.db2.gz	YBQQKSUZOAPMFL-IBGZPJMESA-N	-2	3	481.457	3.083	50	30		JGEAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)c(C)c1	ZINC000032961663	556578731	/nfs/dbraw/zinc/57/87/31/556578731.db2.gz	BGWIFBLIPPMEOI-UHFFFAOYSA-N	-2	3	456.568	3.147	50	30		JGEAHL
O=C(CSc1nc(N=NCc2cc(Br)ccc2[O-])n[n-]1)c1ccc2c(c1)OCO2	ZINC000020608306	527049906	/nfs/dbraw/zinc/04/99/06/527049906.db2.gz	DQUVUWNMQSXCDI-IFRROFPPSA-N	-2	3	476.312	3.423	50	30		JGEAHL
Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(N2CCN(CCC#N)CC2)c(C(=O)[O-])c1	ZINC000032961692	556578627	/nfs/dbraw/zinc/57/86/27/556578627.db2.gz	RBGJTSSBBFXRKN-UHFFFAOYSA-N	-2	3	462.959	3.183	50	30		JGEAHL
N#CCCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])CC1	ZINC000032961674	556578648	/nfs/dbraw/zinc/57/86/48/556578648.db2.gz	JJJFUAVZFWOFSA-UHFFFAOYSA-N	-2	3	468.579	3.100	50	30		JGEAHL
C=CCSc1nc([O-])c(C(c2ccc(F)cc2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[n-]1	ZINC000013749246	555608076	/nfs/dbraw/zinc/60/80/76/555608076.db2.gz	MNNBSWLGYGJBNI-UHFFFAOYSA-N	-2	3	474.539	3.140	50	30		JGEAHL
C=CCSc1nc([O-])c(C(c2ccc(F)cc2)C2C(=O)N=C(SCC=C)[N-]C2=O)c(=O)[n-]1	ZINC000013749246	555608080	/nfs/dbraw/zinc/60/80/80/555608080.db2.gz	MNNBSWLGYGJBNI-UHFFFAOYSA-N	-3	3	474.539	3.140	50	30		JGEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036353085	569771403	/nfs/dbraw/zinc/77/14/03/569771403.db2.gz	FDGSJWGECAOZPR-HXUWFJFHSA-N	-2	3	464.360	3.198	50	30		JGEAHL
CN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1[C@H](c1c([O-])coc1[O-])C1=C([O-])COC1=O	ZINC000101368616	569794554	/nfs/dbraw/zinc/79/45/54/569794554.db2.gz	GRZQCUNXXLMZEI-IBGZPJMESA-N	-3	3	452.419	3.053	50	30		JGEAHL