smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)O[C@@H]1c2c3c(n(C#N)c2[C@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O)C(=O)c1c([O-])cccc1C3=O	ZINC000034828600	569662977	/nfs/dbraw/zinc/66/29/77/569662977.db2.gz	BQWLWNOFIHHESO-UEQSERJNSA-N	-1	1	496.428	1.203	40	10		JDCBMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OC(C)=O	ZINC000408764474	570037755	/nfs/dbraw/zinc/03/77/55/570037755.db2.gz	IURLHDUKZVZUKF-UHFFFAOYSA-N	-1	1	460.249	1.530	40	10		JDCBMM
CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1I	ZINC000408914795	570074774	/nfs/dbraw/zinc/07/47/74/570074774.db2.gz	YZWMEJODCSPSGH-UXBLZVDNSA-N	-1	1	474.276	1.490	40	10		JDCBMM
COc1c(I)cc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000000663151	553740323	/nfs/dbraw/zinc/74/03/23/553740323.db2.gz	GQVZARRKGIRWQZ-UHFFFAOYSA-N	-1	1	467.082	1.977	40	10		JDCBMM
NC1=NC(=O)C(=N[N-]c2c(Br)cc(S(N)(=O)=O)cc2Br)C(N)=N1	ZINC000104090634	569840662	/nfs/dbraw/zinc/84/06/62/569840662.db2.gz	APSHPFRIAIITEB-HNENSFHCSA-N	-1	1	467.103	1.934	40	10		JDCBMM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)C2=O)cc1C	ZINC000408847982	570054918	/nfs/dbraw/zinc/05/49/18/570054918.db2.gz	XOHOPEHRQKAORX-YTBHAWNYSA-N	-1	1	462.487	1.877	40	10		JDCBMM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[nH]c3=O)C2=O)cc1C	ZINC000408847978	570054996	/nfs/dbraw/zinc/05/49/96/570054996.db2.gz	XOHOPEHRQKAORX-ABPVARSCSA-N	-1	1	462.487	1.877	40	10		JDCBMM
COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000408890147	570065443	/nfs/dbraw/zinc/06/54/43/570065443.db2.gz	OQJNXKXLTYMMDH-UHFFFAOYSA-N	-1	1	463.449	1.285	40	10		JDCBMM
CC(=O)O[C@@H]1[C@@H](OC(C)=O)c2c3c(n(C#N)c2[C@H](OC(C)=O)[C@@]1(C)O)C(=O)c1c([O-])cccc1C3=O	ZINC000034828601	569662966	/nfs/dbraw/zinc/66/29/66/569662966.db2.gz	BQWLWNOFIHHESO-CJRSTVEYSA-N	-1	1	496.428	1.203	40	10		JDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000408755499	570035403	/nfs/dbraw/zinc/03/54/03/570035403.db2.gz	OAVYPPWPGNZMEV-UHFFFAOYSA-N	-1	1	463.449	1.285	40	10		JDCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000408760390	570036675	/nfs/dbraw/zinc/03/66/75/570036675.db2.gz	XVWYEIILUUXRLE-UHFFFAOYSA-N	-1	1	463.449	1.285	40	10		JDCBMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000408762132	570037138	/nfs/dbraw/zinc/03/71/38/570037138.db2.gz	JGYKAINQDVXSQU-UHFFFAOYSA-N	-1	1	477.476	1.676	40	10		JDCBMM
CCOC(=O)COc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC	ZINC000408914247	570074580	/nfs/dbraw/zinc/07/45/80/570074580.db2.gz	OVSLYTFNESFLDU-BJMVGYQFSA-N	-1	1	457.302	1.656	40	10		JDCBMM
COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000408926652	570078622	/nfs/dbraw/zinc/07/86/22/570078622.db2.gz	XHRNALIUHPRDQN-UHFFFAOYSA-N	-1	1	493.881	1.824	40	10		JDCBMM
COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000408926652	570078623	/nfs/dbraw/zinc/07/86/23/570078623.db2.gz	XHRNALIUHPRDQN-UHFFFAOYSA-N	-1	1	493.881	1.824	40	10		JDCBMM
O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2ccccc2C(=O)N2CC[N@@H+](Cc3ccccc3O)C[C@@H]12	ZINC000253402730	570096693	/nfs/dbraw/zinc/09/66/93/570096693.db2.gz	OPPCHLJSYOHOCM-YALMDMJRSA-N	-1	1	495.576	1.526	40	10		JDCBMM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCN(C)CC3)C2=O)cc1	ZINC000408532819	570188664	/nfs/dbraw/zinc/18/86/64/570188664.db2.gz	RDJGKSQOPRPVAF-SSZFMOIBSA-N	-1	1	491.508	1.608	40	10		JDCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1	ZINC000059422469	569603557	/nfs/dbraw/zinc/60/35/57/569603557.db2.gz	CWGQGKHVZUGCOB-UHFFFAOYSA-N	-1	1	453.465	1.636	40	10		JDCBMM
O=C1[N-]C(=O)/C(=C\c2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1	ZINC000408754777	570035255	/nfs/dbraw/zinc/03/52/55/570035255.db2.gz	IJKOAVGQORMKRL-UHFFFAOYSA-N	-1	1	496.251	1.874	40	10		JDCBMM
O=C1[N-]C(=O)/C(=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1	ZINC000408754777	570035257	/nfs/dbraw/zinc/03/52/57/570035257.db2.gz	IJKOAVGQORMKRL-UHFFFAOYSA-N	-1	1	496.251	1.874	40	10		JDCBMM
Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c(N3CCN(C)CC3)cc2n(C)c1=O	ZINC000408527061	570186277	/nfs/dbraw/zinc/18/62/77/570186277.db2.gz	DTDCXNHRDOKDLQ-BMRADRMJSA-N	-1	1	489.536	1.208	40	10		JDCBMM
CC(=O)Nc1cc(S(=O)(=O)c2cc(C[NH+](C)C)c([O-])c(NC(C)=O)c2)cc(CN(C)C)c1[O-]	ZINC000001682915	194131431	/nfs/dbraw/zinc/13/14/31/194131431.db2.gz	UHECKJYMTRBIKH-UHFFFAOYSA-N	-1	1	478.571	1.971	40	10		JDCBMM
CC(=O)O[C@@H]1c2c(c3c(n2C#N)C(=O)c2c([O-])cccc2C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)O	ZINC000001723613	194132236	/nfs/dbraw/zinc/13/22/36/194132236.db2.gz	BQWLWNOFIHHESO-OLKYXYMISA-N	-1	1	496.428	1.203	40	10		JDCBMM
NC1=NC(=O)C(=N[N-]c2c(Br)cc(S(N)(=O)=O)cc2Br)C(N)=N1	ZINC000017021130	556204770	/nfs/dbraw/zinc/20/47/70/556204770.db2.gz	APSHPFRIAIITEB-VHEBQXMUSA-N	-1	1	467.103	1.934	40	10		JDCBMM
Cn1c(=O)c2ccccc2nc1Sc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1[N+](=O)[O-]	ZINC000059488554	569605463	/nfs/dbraw/zinc/60/54/63/569605463.db2.gz	SIILSTBOKJVDJO-UHFFFAOYSA-N	-1	1	467.488	1.907	40	10		JDCBMM
CC(=O)OCC(COC(C)=O)c1c([O-])c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)[C@H](O)CC[C@]21C	ZINC000068601849	569691435	/nfs/dbraw/zinc/69/14/35/569691435.db2.gz	VCBHLBIHCJEBHO-LKEWYZSESA-N	-1	1	478.494	1.833	40	10		JDCBMM
Cc1cccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c(=O)[nH]c2=O)c1	ZINC000100925620	569776064	/nfs/dbraw/zinc/77/60/64/569776064.db2.gz	HACIQUIAIOHEQM-GDNBJRDFSA-N	-1	1	466.837	1.860	40	10		JDCBMM
O=c1[nH]c(C=Cc2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)nc([O-])c1[N+](=O)[O-]	ZINC000408603275	569969864	/nfs/dbraw/zinc/96/98/64/569969864.db2.gz	FLMQGLCWXGAQMN-OWOJBTEDSA-N	-1	1	474.430	1.548	40	10		JDCBMM
O=C1[N-]C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1	ZINC000408767689	570038251	/nfs/dbraw/zinc/03/82/51/570038251.db2.gz	ZZUWLJPMMDDVCZ-UHFFFAOYSA-N	-1	1	496.251	1.874	40	10		JDCBMM
O=C1[N-]C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1	ZINC000408767689	570038252	/nfs/dbraw/zinc/03/82/52/570038252.db2.gz	ZZUWLJPMMDDVCZ-UHFFFAOYSA-N	-1	1	496.251	1.874	40	10		JDCBMM
CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)CC1	ZINC000408528155	570186651	/nfs/dbraw/zinc/18/66/51/570186651.db2.gz	FJKGEUIKQMYDSN-BMRADRMJSA-N	-1	1	489.536	1.637	40	10		JDCBMM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCN(C)CC2)C1=O	ZINC000408528478	570186857	/nfs/dbraw/zinc/18/68/57/570186857.db2.gz	HSOSIGIUZIRNQN-FYWRMAATSA-N	-1	1	475.509	1.908	40	10		JDCBMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCC(N)=O	ZINC000108066208	569858461	/nfs/dbraw/zinc/85/84/61/569858461.db2.gz	BLPKXFLBUSBYGR-WTKPLQERSA-N	-1	1	450.279	1.653	40	10		JDCBMM
COc1c(I)cc(I)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000408718196	570025947	/nfs/dbraw/zinc/02/59/47/570025947.db2.gz	PJZZRBXYDRHFQP-UHFFFAOYSA-N	-1	1	498.014	1.654	40	10		JDCBMM
COc1c(I)cc(I)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000408718196	570025948	/nfs/dbraw/zinc/02/59/48/570025948.db2.gz	PJZZRBXYDRHFQP-UHFFFAOYSA-N	-1	1	498.014	1.654	40	10		JDCBMM
CNc1c(I)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1I	ZINC000408742062	570032597	/nfs/dbraw/zinc/03/25/97/570032597.db2.gz	PATOHJUKIXMVFP-UHFFFAOYSA-N	-1	1	497.030	1.687	40	10		JDCBMM
CNc1c(I)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1I	ZINC000408742062	570032598	/nfs/dbraw/zinc/03/25/98/570032598.db2.gz	PATOHJUKIXMVFP-UHFFFAOYSA-N	-1	1	497.030	1.687	40	10		JDCBMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000408752370	570034653	/nfs/dbraw/zinc/03/46/53/570034653.db2.gz	AFCQDQRIFNSBAD-UHFFFAOYSA-N	-1	1	477.476	1.676	40	10		JDCBMM
O=C1[N-]C(=O)/C(=C\c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)C(=O)N1	ZINC000408879566	570062491	/nfs/dbraw/zinc/06/24/91/570062491.db2.gz	FHELPHMASLPADD-UHFFFAOYSA-N	-1	1	451.254	1.966	40	10		JDCBMM
O=C1[N-]C(=O)/C(=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)C(=O)N1	ZINC000408879566	570062492	/nfs/dbraw/zinc/06/24/92/570062492.db2.gz	FHELPHMASLPADD-UHFFFAOYSA-N	-1	1	451.254	1.966	40	10		JDCBMM
COC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1I	ZINC000408911790	570073157	/nfs/dbraw/zinc/07/31/57/570073157.db2.gz	DJBSKYGRQNTBBV-WEVVVXLNSA-N	-1	1	460.249	1.100	40	10		JDCBMM
CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)CC1	ZINC000408539511	570191223	/nfs/dbraw/zinc/19/12/23/570191223.db2.gz	WTEXTJMRQFUSNA-FYWRMAATSA-N	-1	1	461.482	1.599	40	10		JDCBMM
O=C1[N-]C(=O)/C(=C\c2cc(Br)ccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1	ZINC000408757043	570035730	/nfs/dbraw/zinc/03/57/30/570035730.db2.gz	WCMATJWAEJSRBG-UHFFFAOYSA-N	-1	1	496.251	1.874	40	10		JDCBMM
O=C1[N-]C(=O)/C(=C/c2cc(Br)ccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1	ZINC000408757043	570035731	/nfs/dbraw/zinc/03/57/31/570035731.db2.gz	WCMATJWAEJSRBG-UHFFFAOYSA-N	-1	1	496.251	1.874	40	10		JDCBMM
O=C1[N-]C(=O)/C(=C/c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1	ZINC000408765872	570037878	/nfs/dbraw/zinc/03/78/78/570037878.db2.gz	RDUAZFINGDTOIY-UHFFFAOYSA-N	-1	1	496.251	1.874	40	10		JDCBMM
O=C1[N-]C(=O)/C(=C\c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1	ZINC000408765872	570037880	/nfs/dbraw/zinc/03/78/80/570037880.db2.gz	RDUAZFINGDTOIY-UHFFFAOYSA-N	-1	1	496.251	1.874	40	10		JDCBMM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCN(C)CC2)C1=O	ZINC000408526257	570185835	/nfs/dbraw/zinc/18/58/35/570185835.db2.gz	AMZKNOJPQGHVNG-BUHFOSPRSA-N	-1	1	491.508	1.608	40	10		JDCBMM
CC(=O)O[C@@H]1c2c3c(n(C#N)c2[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O)C(=O)c1c([O-])cccc1C3=O	ZINC000034828602	569662968	/nfs/dbraw/zinc/66/29/68/569662968.db2.gz	BQWLWNOFIHHESO-MOUTVQLLSA-N	-1	1	496.428	1.203	40	10		JDCBMM
CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1OCC(=O)OC	ZINC000408913479	570074106	/nfs/dbraw/zinc/07/41/06/570074106.db2.gz	VCEFCKVNINQZIK-BJMVGYQFSA-N	-1	1	457.302	1.656	40	10		JDCBMM