smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)/C(=C/c2cc(Br)c(I)o2)C(=O)[N-]C1=S	ZINC000408951161	556898132	/nfs/dbraw/zinc/89/81/32/556898132.db2.gz	HYIJYMPISOLOOC-GORDUTHDSA-N	-1	1	441.044	1.903	40	10		IDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1C	ZINC000409007055	556916255	/nfs/dbraw/zinc/91/62/55/556916255.db2.gz	MOAWPMYLLHVWIQ-UHFFFAOYSA-N	-1	1	425.466	1.935	40	10		IDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1	ZINC000409006708	556916306	/nfs/dbraw/zinc/91/63/06/556916306.db2.gz	KHCYVYCVKMMMMQ-UHFFFAOYSA-N	-1	1	425.466	1.935	40	10		IDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OC(C)=O	ZINC000408762260	556725169	/nfs/dbraw/zinc/72/51/69/556725169.db2.gz	DKLIKMIJRLOBJZ-UHFFFAOYSA-N	-1	1	446.222	1.139	40	10		IDCBMM
COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(OS(=O)(=O)c2ccc(C)cc2)c1	ZINC000408889838	556878715	/nfs/dbraw/zinc/87/87/15/556878715.db2.gz	JRUYXQHZUPWIIZ-UHFFFAOYSA-N	-1	1	432.479	1.686	40	10		IDCBMM
CCN1C(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)C(=O)[N-]C1=S	ZINC000409391037	557095891	/nfs/dbraw/zinc/09/58/91/557095891.db2.gz	HCVAQJCKKRYTBJ-WEVVVXLNSA-N	-1	1	446.266	1.955	40	10		IDCBMM
COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OC(C)C	ZINC000408816343	556863531	/nfs/dbraw/zinc/86/35/31/556863531.db2.gz	YIQUYPMXBYDKIB-UHFFFAOYSA-N	-1	1	430.198	1.836	40	10		IDCBMM
COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OC(C)C	ZINC000408816343	556863534	/nfs/dbraw/zinc/86/35/34/556863534.db2.gz	YIQUYPMXBYDKIB-UHFFFAOYSA-N	-1	1	430.198	1.836	40	10		IDCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)c(I)o1	ZINC000408862035	556872421	/nfs/dbraw/zinc/87/24/21/556872421.db2.gz	HREYETBMUFHUHA-UHFFFAOYSA-N	-1	1	427.017	1.561	40	10		IDCBMM
CC(=O)Oc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000408757791	556587290	/nfs/dbraw/zinc/58/72/90/556587290.db2.gz	CCGXEUJHMUPOKX-UHFFFAOYSA-N	-1	1	432.024	1.886	40	10		IDCBMM
CC(=O)Oc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000408757791	556587291	/nfs/dbraw/zinc/58/72/91/556587291.db2.gz	CCGXEUJHMUPOKX-UHFFFAOYSA-N	-1	1	432.024	1.886	40	10		IDCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000408767097	556829938	/nfs/dbraw/zinc/82/99/38/556829938.db2.gz	VPVNIARRBGAYOC-UHFFFAOYSA-N	-1	1	433.423	1.277	40	10		IDCBMM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc([N+](=O)[O-])c1O	ZINC000408853120	556870052	/nfs/dbraw/zinc/87/00/52/556870052.db2.gz	PYOXFOTZQNYXAM-NYYWCZLTSA-N	-1	1	427.325	1.704	40	10		IDCBMM
CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC	ZINC000408916342	556890601	/nfs/dbraw/zinc/89/06/01/556890601.db2.gz	CDKFZCJPRYAHQZ-UITAMQMPSA-N	-1	1	446.266	1.955	40	10		IDCBMM
COc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C1=O)OCO2	ZINC000409195059	556993609	/nfs/dbraw/zinc/99/36/09/556993609.db2.gz	RBPLACJMUAJTFQ-AWNIVKPZSA-N	-1	1	426.406	1.953	40	10		IDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1	ZINC000108021340	569252017	/nfs/dbraw/zinc/25/20/17/569252017.db2.gz	XVZRFLVOVMUZKH-UHFFFAOYSA-N	-1	1	429.429	1.766	40	10		IDCBMM
O=C1NC(=O)C(=Cc2cc(Br)c([O-])c(I)c2)C(=O)N1	ZINC000408738236	556199963	/nfs/dbraw/zinc/19/99/63/556199963.db2.gz	SKPMQJGCGWHHEP-UHFFFAOYSA-N	-1	1	436.987	1.509	40	10		IDCBMM
COc1c(I)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1[N+](=O)[O-]	ZINC000009311203	556279256	/nfs/dbraw/zinc/27/92/56/556279256.db2.gz	QMOJORLGKMOYID-UHFFFAOYSA-N	-1	1	433.183	1.122	40	10		IDCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000408764813	556829327	/nfs/dbraw/zinc/82/93/27/556829327.db2.gz	SUEALDAFGIODAP-UHFFFAOYSA-N	-1	1	433.423	1.277	40	10		IDCBMM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000408941577	556897002	/nfs/dbraw/zinc/89/70/02/556897002.db2.gz	XDQPIZFSPMQPJC-WUXMJOGZSA-N	-1	1	428.313	1.884	40	10		IDCBMM
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(OC)c1O	ZINC000409196317	556994527	/nfs/dbraw/zinc/99/45/27/556994527.db2.gz	YXPBAHRUTGVIHI-NTUHNPAUSA-N	-1	1	428.422	1.939	40	10		IDCBMM
O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	ZINC000003067185	569439688	/nfs/dbraw/zinc/43/96/88/569439688.db2.gz	YYQOQAZEMQLSOZ-UHFFFAOYSA-N	-1	1	436.902	1.968	40	10		IDCBMM
COc1ccc(C=C2SC(=S)N(C=C3C(=O)[N-]C(=S)NC3=O)C2=O)cc1OC	ZINC000001637392	555707689	/nfs/dbraw/zinc/70/76/89/555707689.db2.gz	QSNKVZUEYQKRJJ-SDQBBNPISA-N	-1	1	435.508	1.320	40	10		IDCBMM
Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)n1	ZINC000409098827	556954346	/nfs/dbraw/zinc/95/43/46/556954346.db2.gz	MECWATYYDKERHL-UHFFFAOYSA-N	-1	1	429.414	1.984	40	10		IDCBMM
COC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2cc(Br)ccc21	ZINC000409142797	556975214	/nfs/dbraw/zinc/97/52/14/556975214.db2.gz	FXNFJYLLXWIDLS-XGICHPGQSA-N	-1	1	436.287	1.833	40	10		IDCBMM
CCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)C(=O)[N-]C1=S	ZINC000409393544	557097872	/nfs/dbraw/zinc/09/78/72/557097872.db2.gz	YFUKNFGAJOKUFU-XBXARRHUSA-N	-1	1	432.239	1.652	40	10		IDCBMM
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)[O-]	ZINC000033739188	569259711	/nfs/dbraw/zinc/25/97/11/569259711.db2.gz	QQFHUOJCYFBIMY-ZSOIEALJSA-N	-1	1	427.369	1.918	40	10		IDCBMM
CCCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000408803355	556859690	/nfs/dbraw/zinc/85/96/90/556859690.db2.gz	NXSBEHQOIUNPHB-UHFFFAOYSA-N	-1	1	430.198	1.838	40	10		IDCBMM
CCCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000408803355	556859693	/nfs/dbraw/zinc/85/96/93/556859693.db2.gz	NXSBEHQOIUNPHB-UHFFFAOYSA-N	-1	1	430.198	1.838	40	10		IDCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000408892438	556881497	/nfs/dbraw/zinc/88/14/97/556881497.db2.gz	BJBLPZHYKKJBTN-UHFFFAOYSA-N	-1	1	433.423	1.277	40	10		IDCBMM
Cn1c(=O)c(C=C2C(=O)NN=C2c2c([O-])c3ccccc3n(C)c2=O)c(O)c2ccccc21	ZINC000100261134	557256142	/nfs/dbraw/zinc/25/61/42/557256142.db2.gz	KIRVBVJCBBKLFD-KAMYIIQDSA-N	-1	1	442.431	1.719	40	10		IDCBMM
COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OS(=O)(=O)c1ccc(C)cc1	ZINC000408889074	556878882	/nfs/dbraw/zinc/87/88/82/556878882.db2.gz	BKWBPAZIZIRNSU-UHFFFAOYSA-N	-1	1	432.479	1.686	40	10		IDCBMM
CN1C(=O)/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C(=O)[N-]C1=S	ZINC000409149601	556974543	/nfs/dbraw/zinc/97/45/43/556974543.db2.gz	KWMHVMCAIPTONQ-CIKBWMHTSA-N	-1	1	426.498	1.193	40	10		IDCBMM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409214728	557009389	/nfs/dbraw/zinc/00/93/89/557009389.db2.gz	YHPLOBFIUHOKGV-LFYBBSHMSA-N	-1	1	428.313	1.884	40	10		IDCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000408764754	556829446	/nfs/dbraw/zinc/82/94/46/556829446.db2.gz	SOCJCXVJTNQOHZ-UHFFFAOYSA-N	-1	1	433.423	1.277	40	10		IDCBMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1	ZINC000408888403	556878832	/nfs/dbraw/zinc/87/88/32/556878832.db2.gz	ZORXWBRNPGRAJW-UHFFFAOYSA-N	-1	1	432.479	1.767	40	10		IDCBMM
COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000409008630	556919047	/nfs/dbraw/zinc/91/90/47/556919047.db2.gz	ZADOTHOGPTZRRK-UHFFFAOYSA-N	-1	1	441.465	1.636	40	10		IDCBMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OC(C)=O	ZINC000408760004	556686998	/nfs/dbraw/zinc/68/69/98/556686998.db2.gz	PUTIFSMPWIKZPE-UHFFFAOYSA-N	-1	1	444.181	1.365	40	10		IDCBMM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OC(C)=O	ZINC000408760004	556686999	/nfs/dbraw/zinc/68/69/99/556686999.db2.gz	PUTIFSMPWIKZPE-UHFFFAOYSA-N	-1	1	444.181	1.365	40	10		IDCBMM
CCOC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OCC	ZINC000408915592	556890289	/nfs/dbraw/zinc/89/02/89/556890289.db2.gz	YHNSBQBGBSNNKA-IZZDOVSWSA-N	-1	1	426.878	1.937	40	10		IDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1	ZINC000409007903	556916738	/nfs/dbraw/zinc/91/67/38/556916738.db2.gz	ROSUQWWUEOPZAO-UHFFFAOYSA-N	-1	1	425.466	1.935	40	10		IDCBMM
Cc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1C	ZINC000003067181	569439681	/nfs/dbraw/zinc/43/96/81/569439681.db2.gz	TXBKKYGSKPXQPT-UHFFFAOYSA-N	-1	1	430.511	1.931	40	10		IDCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000408762868	556828925	/nfs/dbraw/zinc/82/89/25/556828925.db2.gz	LNIBBYOTWIVMJH-UHFFFAOYSA-N	-1	1	433.423	1.277	40	10		IDCBMM
Cc1cc(=O)[n-]c(Sc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2[N+](=O)[O-])n1	ZINC000409100964	556955558	/nfs/dbraw/zinc/95/55/58/556955558.db2.gz	WECZLMIRYBNMFQ-UHFFFAOYSA-N	-1	1	429.414	1.984	40	10		IDCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000059488799	557825911	/nfs/dbraw/zinc/82/59/11/557825911.db2.gz	GQYSMDUGXOVATF-UHFFFAOYSA-N	-1	1	437.481	1.836	40	10		IDCBMM
O=C(Cn1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21)N1CCOCC1	ZINC000035339591	569260168	/nfs/dbraw/zinc/26/01/68/569260168.db2.gz	TYRHOTANEKQAFU-ZHZULCJRSA-N	-1	1	430.464	1.962	40	10		IDCBMM
CCOc1cc(/C=C2/C(=O)NN(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000013424451	557322882	/nfs/dbraw/zinc/32/28/82/557322882.db2.gz	YRWWAAIPSFROAD-YBEGLDIGSA-N	-1	1	440.408	1.797	40	10		IDCBMM
COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3cccc(C(=O)[O-])c3)C1=O)OCO2	ZINC000009260240	536888955	/nfs/dbraw/zinc/88/89/55/536888955.db2.gz	FMNWOWMCFBCYFH-MLPAPPSSSA-N	-1	1	426.406	1.953	40	10		IDCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000408766355	556829738	/nfs/dbraw/zinc/82/97/38/556829738.db2.gz	UQJAFTDMEQSRMN-UHFFFAOYSA-N	-1	1	433.423	1.277	40	10		IDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	ZINC000113832686	557307320	/nfs/dbraw/zinc/30/73/20/557307320.db2.gz	VXCYBKCOQKQCHZ-UHFFFAOYSA-N	-1	1	432.479	1.686	40	10		IDCBMM
N=c1nc(Sc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2[N+](=O)[O-])ss1	ZINC000059488811	557825863	/nfs/dbraw/zinc/82/58/63/557825863.db2.gz	ZSKFOPDVPSXYDZ-UHFFFAOYSA-N	-1	1	425.498	1.658	40	10		IDCBMM
CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)cc1	ZINC000408923808	556892684	/nfs/dbraw/zinc/89/26/84/556892684.db2.gz	KJBXULQFVHYKEO-UHFFFAOYSA-N	-1	1	445.478	1.327	40	10		IDCBMM
COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(OCC(=O)Nc2cccc(C)c2)c1	ZINC000409043034	556929717	/nfs/dbraw/zinc/92/97/17/556929717.db2.gz	PGGWJNYPCMOMFQ-UHFFFAOYSA-N	-1	1	425.466	1.935	40	10		IDCBMM
CN1C(=O)/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C(=O)[N-]C1=S	ZINC000409149602	556974523	/nfs/dbraw/zinc/97/45/23/556974523.db2.gz	KWMHVMCAIPTONQ-SLVCOGOPSA-N	-1	1	426.498	1.193	40	10		IDCBMM
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000409213340	557007854	/nfs/dbraw/zinc/00/78/54/557007854.db2.gz	SLYFOPNNHACAMQ-NTUHNPAUSA-N	-1	1	441.352	1.762	40	10		IDCBMM