smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](Oc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1)C(=O)[O-]	ZINC000019877613	570227100	/nfs/dbraw/zinc/22/71/00/570227100.db2.gz	BBDJDZJPXQUAJO-IEMQHYRPSA-N	-1	1	396.424	2.370	50	10		GECAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OC(=O)c1ccc(C)cc1	ZINC000005102497	204112517	/nfs/dbraw/zinc/11/25/17/204112517.db2.gz	IPVKSPIPUYFTRS-UHFFFAOYSA-N	-1	1	396.424	2.137	50	10		GECAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1ccc(F)cc1	ZINC000009165782	204300637	/nfs/dbraw/zinc/30/06/37/204300637.db2.gz	WZTVERBJPIETBK-UHFFFAOYSA-N	-1	1	386.404	2.328	50	10		GECAMM
COc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1	ZINC000002977516	206212201	/nfs/dbraw/zinc/21/22/01/206212201.db2.gz	ANHSRBVQMKPJAC-UHFFFAOYSA-N	-1	1	398.440	2.067	50	10		GECAMM
O=C([O-])c1ccc(Cl)c(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c1	ZINC000019890089	570228142	/nfs/dbraw/zinc/22/81/42/570228142.db2.gz	CGBIHWFQCFXHLK-YRNVUSSQSA-N	-1	1	389.751	2.206	50	10		GECAMM
COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)c2C)cc1	ZINC000000980541	570232938	/nfs/dbraw/zinc/23/29/38/570232938.db2.gz	ZMADKXRBZFBKCR-MHWRWJLKSA-N	-1	1	397.456	2.137	50	10		GECAMM
O=C(CSc1nc2ccccc2c(=O)n1CCCO)c1ccc([O-])c(O)c1	ZINC000023939704	570375530	/nfs/dbraw/zinc/37/55/30/570375530.db2.gz	FYFWTGXRRPIAIW-UHFFFAOYSA-N	-1	1	386.429	2.165	50	10		GECAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000004704501	204066572	/nfs/dbraw/zinc/06/65/72/204066572.db2.gz	NBTVPWWGWRBKHB-JYRVWZFOSA-N	-1	1	397.343	2.366	50	10		GECAMM
O=C(Oc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl)c1ccccc1F	ZINC000001118719	206212404	/nfs/dbraw/zinc/21/24/04/206212404.db2.gz	PXWFVZUXWKYOKJ-UHFFFAOYSA-N	-1	1	388.738	2.448	50	10		GECAMM
O=C(Oc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl)c1ccccc1F	ZINC000001118719	206212409	/nfs/dbraw/zinc/21/24/09/206212409.db2.gz	PXWFVZUXWKYOKJ-UHFFFAOYSA-N	-1	1	388.738	2.448	50	10		GECAMM
CC(C)CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	ZINC000012544839	570846233	/nfs/dbraw/zinc/84/62/33/570846233.db2.gz	RDMBHJJFVAFVSL-UHFFFAOYSA-N	-1	1	393.421	2.487	50	10		GECAMM
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000016192701	570917090	/nfs/dbraw/zinc/91/70/90/570917090.db2.gz	KMJIUPXSIFLWHP-SDQBBNPISA-N	-1	1	389.751	2.424	50	10		GECAMM
CCCCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	ZINC000002813127	642320295	/nfs/dbraw/zinc/32/02/95/642320295.db2.gz	VGFYZBJCTZJTBD-UHFFFAOYSA-N	-1	1	397.225	2.386	50	10		GECAMM
CCCCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000002813127	642320298	/nfs/dbraw/zinc/32/02/98/642320298.db2.gz	VGFYZBJCTZJTBD-UHFFFAOYSA-N	-1	1	397.225	2.386	50	10		GECAMM
CCCCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000002813127	642320303	/nfs/dbraw/zinc/32/03/03/642320303.db2.gz	VGFYZBJCTZJTBD-UHFFFAOYSA-N	-1	1	397.225	2.386	50	10		GECAMM
COC(=O)c1ccccc1-n1c(C)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c1C	ZINC000004608152	204057503	/nfs/dbraw/zinc/05/75/03/204057503.db2.gz	XRNLZYUWZZSUTM-XNTDXEJSSA-N	-1	1	397.456	2.137	50	10		GECAMM
Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000008973789	204294014	/nfs/dbraw/zinc/29/40/14/204294014.db2.gz	XNCQZNOYHPMDIC-RIYZIHGNSA-N	-1	1	377.447	2.065	50	10		GECAMM
Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000100149917	136188947	/nfs/dbraw/zinc/18/89/47/136188947.db2.gz	IWYSGHMAFVVDAY-WISAJEAXSA-N	-1	1	388.383	2.235	50	10		GECAMM
CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2C)o1	ZINC000012462455	204844746	/nfs/dbraw/zinc/84/47/46/204844746.db2.gz	NRMZMASPFDODEZ-ZSOIEALJSA-N	-1	1	379.336	2.482	50	10		GECAMM
CC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc4nnc(C)n4n3)c2=O)cc1	ZINC000036358428	205013988	/nfs/dbraw/zinc/01/39/88/205013988.db2.gz	ZXWHMHYQBKMCEJ-MHWRWJLKSA-N	-1	1	375.392	2.354	50	10		GECAMM
O=C([O-])c1cc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1Cl	ZINC000020254922	570250323	/nfs/dbraw/zinc/25/03/23/570250323.db2.gz	OKUPDWMROSDLKJ-KPKJPENVSA-N	-1	1	389.751	2.206	50	10		GECAMM
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000015723302	570902614	/nfs/dbraw/zinc/90/26/14/570902614.db2.gz	SHKBJYYOHJJVGL-AUWJEWJLSA-N	-1	1	383.360	2.387	50	10		GECAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cccn1-c1ccc(Br)cc1	ZINC000001185920	570954156	/nfs/dbraw/zinc/95/41/56/570954156.db2.gz	QOQJXQZTTVFWMO-UHFFFAOYSA-N	-1	1	376.235	2.154	50	10		GECAMM
Cc1ccc(OCCNC=C2C(=O)[N-]C(=S)N(Cc3ccccc3)C2=O)cc1	ZINC000002208099	571005314	/nfs/dbraw/zinc/00/53/14/571005314.db2.gz	RKBKYOISJUOKNK-QGOAFFKASA-N	-1	1	395.484	2.291	50	10		GECAMM
COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC(=O)c1ccc(C)cc1	ZINC000000685035	570217927	/nfs/dbraw/zinc/21/79/27/570217927.db2.gz	GFGLNZRNRJRRMR-UHFFFAOYSA-N	-1	1	396.424	2.137	50	10		GECAMM
CN1C(=O)C(=CNCC[C@H](c2ccco2)c2ccc(F)cc2)C(=O)[N-]C1=S	ZINC000005887543	204155527	/nfs/dbraw/zinc/15/55/27/204155527.db2.gz	UHOGMUITTBLQBY-AYYGCFCKSA-N	-1	1	387.436	2.287	50	10		GECAMM
O=C1[N-]C(=S)N(CCc2ccccc2)C(=O)C1=CNc1cccc2nonc21	ZINC000009303823	204306294	/nfs/dbraw/zinc/30/62/94/204306294.db2.gz	DPWJFXVFBKSYLY-ACCUITESSA-N	-1	1	393.428	2.005	50	10		GECAMM
Cc1cc(/C=C2/NC(=S)[N-]C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000001092423	570241462	/nfs/dbraw/zinc/24/14/62/570241462.db2.gz	KCGUKDIVDWULSF-LDADJPATSA-N	-1	1	382.489	2.276	50	10		GECAMM
COc1c(Br)cc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000001136084	570246959	/nfs/dbraw/zinc/24/69/59/570246959.db2.gz	RPHYLSYWSSGEBP-UHFFFAOYSA-N	-1	1	375.631	2.025	50	10		GECAMM
O=C([O-])Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21	ZINC000004682230	204062711	/nfs/dbraw/zinc/06/27/11/204062711.db2.gz	UZKPSCQZZONACK-DHDCSXOGSA-N	-1	1	381.388	2.130	50	10		GECAMM
COc1ccc(CNC(=O)Cc2c(C)c3ccc([O-])c(O)c3oc2=O)c(OC)c1	ZINC000006623878	208680485	/nfs/dbraw/zinc/68/04/85/208680485.db2.gz	PSLBHOCTCQJVTA-UHFFFAOYSA-N	-1	1	399.399	2.389	50	10		GECAMM
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)[O-]	ZINC000035657516	570405795	/nfs/dbraw/zinc/40/57/95/570405795.db2.gz	JSIXUEBBNASIFN-GDNBJRDFSA-N	-1	1	382.372	2.010	50	10		GECAMM
COc1cc(/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000208087609	570980882	/nfs/dbraw/zinc/98/08/82/570980882.db2.gz	SRXFPIJCISVZRP-LFYBBSHMSA-N	-1	1	389.751	2.424	50	10		GECAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1O	ZINC000016195047	207074384	/nfs/dbraw/zinc/07/43/84/207074384.db2.gz	JHSDKYOJFXLYFH-YWEYNIOJSA-N	-1	1	393.227	2.494	50	10		GECAMM
COc1ccccc1NC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21	ZINC000021537326	207231406	/nfs/dbraw/zinc/23/14/06/207231406.db2.gz	BIRZBOBQBHXVEK-UHFFFAOYSA-N	-1	1	397.416	2.417	50	10		GECAMM
CC(C)COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br	ZINC000002998897	570325163	/nfs/dbraw/zinc/32/51/63/570325163.db2.gz	YDBZDVDGHXOPTG-UHFFFAOYSA-N	-1	1	383.267	2.398	50	10		GECAMM
COc1ccc(OCCOc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)cc1	ZINC000002977211	209118370	/nfs/dbraw/zinc/11/83/70/209118370.db2.gz	NGWKBXAMWHAWEX-UHFFFAOYSA-N	-1	1	398.440	2.067	50	10		GECAMM
Cc1cc(/C=C2\NC(=S)[N-]C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000013809947	207001377	/nfs/dbraw/zinc/00/13/77/207001377.db2.gz	KCGUKDIVDWULSF-PDGQHHTCSA-N	-1	1	382.489	2.276	50	10		GECAMM
Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)[N-]C3=O)c(=O)n2c1	ZINC000005815212	570457801	/nfs/dbraw/zinc/45/78/01/570457801.db2.gz	KDBRKTLIHXACDH-LCYFTJDESA-N	-1	1	386.502	2.482	50	10		GECAMM
COc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)cc1	ZINC000006915806	570702763	/nfs/dbraw/zinc/70/27/63/570702763.db2.gz	NOZYTIPPKBZBNJ-UHFFFAOYSA-N	-1	1	397.416	2.417	50	10		GECAMM
CN1C(=O)C(=CNCC[C@@H](c2ccco2)c2ccc(F)cc2)C(=O)[N-]C1=S	ZINC000005887545	570800517	/nfs/dbraw/zinc/80/05/17/570800517.db2.gz	UHOGMUITTBLQBY-XDPMZMSMSA-N	-1	1	387.436	2.287	50	10		GECAMM
O=C1[N-]C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(=O)N1	ZINC000002903580	570317747	/nfs/dbraw/zinc/31/77/47/570317747.db2.gz	ARTDKNOKUCUDET-UHFFFAOYSA-N	-1	1	376.347	2.428	50	10		GECAMM
O=C1[N-]C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(=O)N1	ZINC000002903580	570317749	/nfs/dbraw/zinc/31/77/49/570317749.db2.gz	ARTDKNOKUCUDET-UHFFFAOYSA-N	-1	1	376.347	2.428	50	10		GECAMM
Cc1cc(C(=O)NCCc2nc([O-])c(C)c(=O)[nH]2)c(C)n1-c1ccccc1C	ZINC000156732402	570696698	/nfs/dbraw/zinc/69/66/98/570696698.db2.gz	SCVXQCJCYYTSQC-UHFFFAOYSA-N	-1	1	380.448	2.213	50	10		GECAMM
CN1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)[N-]C1=S	ZINC000004550932	531515169	/nfs/dbraw/zinc/51/51/69/531515169.db2.gz	SLAXZYIFXQWCAZ-UKTHLTGXSA-N	-1	1	390.262	2.496	50	10		GECAMM
COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1Cl	ZINC000002857631	570310419	/nfs/dbraw/zinc/31/04/19/570310419.db2.gz	QDXWGXGBZRTXDF-UHFFFAOYSA-N	-1	1	399.808	2.421	50	10		GECAMM
CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N([C@@H](C)CC)C2=O)cc1	ZINC000006243264	570348004	/nfs/dbraw/zinc/34/80/04/570348004.db2.gz	SGHRDXXOMDUAQY-IWQAVIMZSA-N	-1	1	375.450	2.201	50	10		GECAMM
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(C)C	ZINC000001185369	570713466	/nfs/dbraw/zinc/71/34/66/570713466.db2.gz	RZGCWXVIKKSBHV-UHFFFAOYSA-N	-1	1	397.225	2.384	50	10		GECAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(C)C	ZINC000001185369	570713470	/nfs/dbraw/zinc/71/34/70/570713470.db2.gz	RZGCWXVIKKSBHV-UHFFFAOYSA-N	-1	1	397.225	2.384	50	10		GECAMM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(C)C	ZINC000001185369	570713472	/nfs/dbraw/zinc/71/34/72/570713472.db2.gz	RZGCWXVIKKSBHV-UHFFFAOYSA-N	-1	1	397.225	2.384	50	10		GECAMM
O=C1[N-]C(=S)N(Cc2ccc(F)cc2)C(=O)C1=CNCc1ccc(F)cc1	ZINC000001897858	206394185	/nfs/dbraw/zinc/39/41/85/206394185.db2.gz	BNDLHHJROKDOPC-MHWRWJLKSA-N	-1	1	387.411	2.382	50	10		GECAMM
COc1ccc(CNC(=O)Cc2c(C)c3ccc([O-])c(O)c3oc2=O)cc1OC	ZINC000004089226	208536286	/nfs/dbraw/zinc/53/62/86/208536286.db2.gz	VYTACCOOIPASHE-UHFFFAOYSA-N	-1	1	399.399	2.389	50	10		GECAMM
Cc1ccc(OCCOc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)cc1	ZINC000005200667	570504828	/nfs/dbraw/zinc/50/48/28/570504828.db2.gz	FNQYIGFPSGMXRV-UHFFFAOYSA-N	-1	1	382.441	2.367	50	10		GECAMM
Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000013569635	570759021	/nfs/dbraw/zinc/75/90/21/570759021.db2.gz	IWYSGHMAFVVDAY-WLSWZUKCSA-N	-1	1	388.383	2.235	50	10		GECAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1O[C@@H](C)C(=O)N(C)C	ZINC000006209262	531522729	/nfs/dbraw/zinc/52/27/29/531522729.db2.gz	QUSHNSVDSOEBQA-ADVUTCEVSA-N	-1	1	380.491	2.430	50	10		GECAMM
C[C@@H](Oc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1)C(=O)[O-]	ZINC000019877611	207167465	/nfs/dbraw/zinc/16/74/65/207167465.db2.gz	BBDJDZJPXQUAJO-COOUDCDJSA-N	-1	1	396.424	2.370	50	10		GECAMM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=S)N(Cc3ccccc3)C2=O)c1	ZINC000005112041	570419969	/nfs/dbraw/zinc/41/99/69/570419969.db2.gz	OYPIOUMSJHRHCA-PTNGSMBKSA-N	-1	1	397.456	2.443	50	10		GECAMM
COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1O	ZINC000013546365	570757462	/nfs/dbraw/zinc/75/74/62/570757462.db2.gz	KLUJIZHTMCTPGF-RIYZIHGNSA-N	-1	1	397.343	2.284	50	10		GECAMM
CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)NC3=O)c2C)cc1	ZINC000013551037	570757799	/nfs/dbraw/zinc/75/77/99/570757799.db2.gz	CDBZILCETOKHRH-UHFFFAOYSA-N	-1	1	397.456	2.185	50	10		GECAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1ccccc1F	ZINC000001061601	209295161	/nfs/dbraw/zinc/29/51/61/209295161.db2.gz	OFOUBARLBGYICQ-UHFFFAOYSA-N	-1	1	386.404	2.328	50	10		GECAMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000012548842	531552077	/nfs/dbraw/zinc/55/20/77/531552077.db2.gz	WBRHQAZLPPMTSL-ZSOIEALJSA-N	-1	1	393.515	2.230	50	10		GECAMM
CCNC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc21	ZINC000064861445	570568619	/nfs/dbraw/zinc/56/86/19/570568619.db2.gz	UJFCBTUCBZHEMS-UHFFFAOYSA-N	-1	1	389.433	2.308	50	10		GECAMM
CCN1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C1=O	ZINC000005781455	570670349	/nfs/dbraw/zinc/67/03/49/570670349.db2.gz	GCSDDPRIZUYDLR-YBEGLDIGSA-N	-1	1	381.388	2.274	50	10		GECAMM
CC1=NN(c2ccccc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccccc2)c1=O	ZINC000013590369	570899167	/nfs/dbraw/zinc/89/91/67/570899167.db2.gz	XZYWVPWAONTTMO-VBKFSLOCSA-N	-1	1	388.383	2.038	50	10		GECAMM
CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccccc2)c1[O-]	ZINC000013590369	570899170	/nfs/dbraw/zinc/89/91/70/570899170.db2.gz	XZYWVPWAONTTMO-VBKFSLOCSA-N	-1	1	388.383	2.038	50	10		GECAMM
CC1=NN(c2ccccc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccccc2)c1=O	ZINC000106378679	570961749	/nfs/dbraw/zinc/96/17/49/570961749.db2.gz	XZYWVPWAONTTMO-FOWTUZBSSA-N	-1	1	388.383	2.038	50	10		GECAMM
CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccccc2)c1[O-]	ZINC000106378679	570961754	/nfs/dbraw/zinc/96/17/54/570961754.db2.gz	XZYWVPWAONTTMO-FOWTUZBSSA-N	-1	1	388.383	2.038	50	10		GECAMM
O=C(CSc1nccc(=O)[n-]1)Nc1cccc2c1C(=O)c1ccccc1C2=O	ZINC000018082585	210213510	/nfs/dbraw/zinc/21/35/10/210213510.db2.gz	JXLPZTVNPCHMQE-UHFFFAOYSA-N	-1	1	391.408	2.276	50	10		GECAMM
COc1ccc(N=C2NN=C(c3ccc([O-])c(C(N)=O)c3)CS2)cc1OC	ZINC000015406620	210156526	/nfs/dbraw/zinc/15/65/26/210156526.db2.gz	ZNKPHAIEGWVEQQ-UHFFFAOYSA-N	-1	1	386.433	2.427	50	10		GECAMM
O=C([O-])c1ccccc1NC=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O	ZINC000002425171	209364189	/nfs/dbraw/zinc/36/41/89/209364189.db2.gz	ZJNQDNDXLDERCT-NTEUORMPSA-N	-1	1	383.335	2.098	50	10		GECAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)Nc1ccc2c(c1)OCCO2	ZINC000012899573	570287657	/nfs/dbraw/zinc/28/76/57/570287657.db2.gz	DUEWOMSRYRYGAZ-UHFFFAOYSA-N	-1	1	383.356	2.465	50	10		GECAMM
O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCCC1	ZINC000024976980	570401013	/nfs/dbraw/zinc/40/10/13/570401013.db2.gz	WXUFLSQBFCXVFM-UHFFFAOYSA-N	-1	1	391.405	2.337	50	10		GECAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCCOc1ccccc1	ZINC000004615021	570671642	/nfs/dbraw/zinc/67/16/42/570671642.db2.gz	BNSXPARJOCYKGI-UHFFFAOYSA-N	-1	1	398.440	2.067	50	10		GECAMM
C[C@@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1)C(=O)[O-]	ZINC000002163230	209349038	/nfs/dbraw/zinc/34/90/38/209349038.db2.gz	BBDJDZJPXQUAJO-PILJQMSFSA-N	-1	1	396.424	2.370	50	10		GECAMM
CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)oc3cc([O-])c(O)cc23)CC1	ZINC000095466765	211245342	/nfs/dbraw/zinc/24/53/42/211245342.db2.gz	WNDNFNADJOQDEA-UHFFFAOYSA-N	-1	1	376.409	2.257	50	10		GECAMM
Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000100149919	136189050	/nfs/dbraw/zinc/18/90/50/136189050.db2.gz	IWYSGHMAFVVDAY-QRYYFKOISA-N	-1	1	388.383	2.235	50	10		GECAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cccn1-c1cccc(Br)c1	ZINC000004663338	531516530	/nfs/dbraw/zinc/51/65/30/531516530.db2.gz	KQEJOFYLNXCQJI-UHFFFAOYSA-N	-1	1	376.235	2.154	50	10		GECAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	ZINC000009316992	531550416	/nfs/dbraw/zinc/55/04/16/531550416.db2.gz	NBLJFEUYKNNVGZ-UHFFFAOYSA-N	-1	1	377.765	2.423	50	10		GECAMM
O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc([O-])c([N+](=O)[O-])c1	ZINC000004679681	570825801	/nfs/dbraw/zinc/82/58/01/570825801.db2.gz	XXABFUSNBHEXIS-JXMROGBWSA-N	-1	1	387.348	2.271	50	10		GECAMM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)NC1=O)CCCCC2	ZINC000018284588	210219616	/nfs/dbraw/zinc/21/96/16/210219616.db2.gz	HFBKEUYKOOSRGY-UHFFFAOYSA-N	-1	1	393.490	2.020	50	10		GECAMM
COc1cccc(OCCOc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)c1	ZINC000004590339	570897383	/nfs/dbraw/zinc/89/73/83/570897383.db2.gz	RASLQGWGNFOSGB-UHFFFAOYSA-N	-1	1	398.440	2.067	50	10		GECAMM
O=C1[N-]C(=S)S/C1=C1\C(=O)Nc2ccc(I)cc21	ZINC000001234215	209317955	/nfs/dbraw/zinc/31/79/55/209317955.db2.gz	GNNSMXAOXUFMTC-FPLPWBNLSA-N	-1	1	388.211	2.102	50	10		GECAMM
Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)[N-]C(=S)NC2=O)o1	ZINC000001191863	209311385	/nfs/dbraw/zinc/31/13/85/209311385.db2.gz	RLOSMVDZZYABKE-UHFFFAOYSA-N	-1	1	378.413	2.355	50	10		GECAMM
Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000001175258	209310554	/nfs/dbraw/zinc/31/05/54/209310554.db2.gz	LVKQQODCQDEJII-DHDCSXOGSA-N	-1	1	381.388	2.192	50	10		GECAMM
O=C(c1ccccc1)c1cc(Cl)ccc1NC=C1C(=O)[N-]C(=S)NC1=O	ZINC000100502603	211387079	/nfs/dbraw/zinc/38/70/79/211387079.db2.gz	FBSNCNUEXWEVJC-UHFFFAOYSA-N	-1	1	385.832	2.398	50	10		GECAMM
COc1cccc(N2C(=O)C(=CNc3ccc(C(=O)[O-])cc3)C(=O)NC2=S)c1	ZINC000020235133	210324477	/nfs/dbraw/zinc/32/44/77/210324477.db2.gz	WPEYCWDARRYKMF-GDNBJRDFSA-N	-1	1	397.412	2.137	50	10		GECAMM
COc1ccc(-c2ccc(C=C3C(=O)N(c4nn[n-]n4)N=C3C)o2)c([N+](=O)[O-])c1	ZINC000012412886	570656565	/nfs/dbraw/zinc/65/65/65/570656565.db2.gz	TZPFZPCTXQXZPS-QPEQYQDCSA-N	-1	1	395.335	2.183	50	10		GECAMM
COc1cccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)c1	ZINC000021537328	210385079	/nfs/dbraw/zinc/38/50/79/210385079.db2.gz	CNWNYLMGXGADJB-UHFFFAOYSA-N	-1	1	397.416	2.417	50	10		GECAMM
COCCN1C(=O)/C(=C/c2cc(C)n(C3CCCC3)c2C)C(=O)[N-]C1=S	ZINC000004656235	570390012	/nfs/dbraw/zinc/39/00/12/570390012.db2.gz	IFZNJJXUUXMPIP-LFIBNONCSA-N	-1	1	375.494	2.493	50	10		GECAMM
O=C(Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)c1ccc(Cl)cc1	ZINC000001226918	212230942	/nfs/dbraw/zinc/23/09/42/212230942.db2.gz	HTCHVNSWFKKKPS-UHFFFAOYSA-N	-1	1	386.816	2.474	50	10		GECAMM
CS(=O)(=O)Oc1ccc(Br)cc1C=C1SC(=S)[N-]C1=O	ZINC000016192803	221358990	/nfs/dbraw/zinc/35/89/90/221358990.db2.gz	YOGKVKIOZMSVNT-UITAMQMPSA-N	-1	1	394.293	2.276	50	10		GECAMM
CCOc1cc(/C=C2/C(=O)[N-]N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000016225197	221359426	/nfs/dbraw/zinc/35/94/26/221359426.db2.gz	VYXXDUZYWJYCGC-ZSOIEALJSA-N	-1	1	383.360	2.469	50	10		GECAMM
Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000004704213	570395762	/nfs/dbraw/zinc/39/57/62/570395762.db2.gz	RMMPIRGNYXPNQL-UHFFFAOYSA-N	-1	1	387.779	2.195	50	10		GECAMM
COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000004808055	570996884	/nfs/dbraw/zinc/99/68/84/570996884.db2.gz	ZOAKYVKUDQKDDD-YBEGLDIGSA-N	-1	1	380.356	2.055	50	10		GECAMM
O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccc([O-])c([N+](=O)[O-])c1	ZINC000013546736	221271147	/nfs/dbraw/zinc/27/11/47/221271147.db2.gz	XXABFUSNBHEXIS-YFHOEESVSA-N	-1	1	387.348	2.271	50	10		GECAMM
COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)c2C)cc1	ZINC000015012651	221325876	/nfs/dbraw/zinc/32/58/76/221325876.db2.gz	ZMADKXRBZFBKCR-YBEGLDIGSA-N	-1	1	397.456	2.137	50	10		GECAMM
CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2C)o1	ZINC000016347945	221360286	/nfs/dbraw/zinc/36/02/86/221360286.db2.gz	NRMZMASPFDODEZ-RIYZIHGNSA-N	-1	1	379.336	2.482	50	10		GECAMM
O=C(c1nnc2ccccc2c1O)N(Cc1ccccc1O)C[C@H]1CCCO1	ZINC000117975615	570373419	/nfs/dbraw/zinc/37/34/19/570373419.db2.gz	RYRLXGXGNQDVIH-OAHLLOKOSA-N	-1	1	379.416	2.450	50	10		GECAMM
COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)N(c3nn[n-]n3)N=C2C)o1	ZINC000102653635	570856000	/nfs/dbraw/zinc/85/60/00/570856000.db2.gz	FNDTZAPFQFWNHX-MDWZMJQESA-N	-1	1	395.335	2.183	50	10		GECAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1C	ZINC000004740058	570953793	/nfs/dbraw/zinc/95/37/93/570953793.db2.gz	NRPGORHCDBAHOG-OQLLNIDSSA-N	-1	1	383.429	2.171	50	10		GECAMM
COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)N(c3nn[n-]n3)N=C2C)o1	ZINC000012412882	221189536	/nfs/dbraw/zinc/18/95/36/221189536.db2.gz	FNDTZAPFQFWNHX-JYRVWZFOSA-N	-1	1	395.335	2.183	50	10		GECAMM
O=C([O-])c1cc2n(n1)CCCN(C1CCN(c3ccc4c(c3)OCO4)CC1)C2	ZINC000065458567	136164020	/nfs/dbraw/zinc/16/40/20/136164020.db2.gz	HRBOSGMUBYWIBS-UHFFFAOYSA-N	-1	1	384.436	2.185	50	10		GECAMM
COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1C(=O)[O-]	ZINC000015219847	136201832	/nfs/dbraw/zinc/20/18/32/136201832.db2.gz	QDKNBSRLGWQXRW-UVTDQMKNSA-N	-1	1	382.397	2.225	50	10		GECAMM
O=C(Oc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1)c1ccc(Cl)cc1	ZINC000001178092	570987694	/nfs/dbraw/zinc/98/76/94/570987694.db2.gz	KESJDXUBCWCDAX-UHFFFAOYSA-N	-1	1	386.816	2.474	50	10		GECAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1O	ZINC000001194214	212227981	/nfs/dbraw/zinc/22/79/81/212227981.db2.gz	JHSDKYOJFXLYFH-XBXARRHUSA-N	-1	1	393.227	2.494	50	10		GECAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N1CCN(c2ccccc2)CC1	ZINC000006660365	570521815	/nfs/dbraw/zinc/52/18/15/570521815.db2.gz	JFXUQEFWXOHXEG-UHFFFAOYSA-N	-1	1	394.427	2.404	50	10		GECAMM
COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCC(C)C	ZINC000001156858	570758502	/nfs/dbraw/zinc/75/85/02/570758502.db2.gz	RPKVXGBLVJLQSD-UHFFFAOYSA-N	-1	1	397.225	2.242	50	10		GECAMM
COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCC(C)C	ZINC000001156858	570758504	/nfs/dbraw/zinc/75/85/04/570758504.db2.gz	RPKVXGBLVJLQSD-UHFFFAOYSA-N	-1	1	397.225	2.242	50	10		GECAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NCc1ccc2c(c1)OCO2	ZINC000006623857	570508000	/nfs/dbraw/zinc/50/80/00/570508000.db2.gz	BZZINWQIGGJXAL-UHFFFAOYSA-N	-1	1	383.356	2.100	50	10		GECAMM
CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)C(=O)[N-]C1=S	ZINC000006578454	531528116	/nfs/dbraw/zinc/52/81/16/531528116.db2.gz	HINGMLXDKSYCFA-GORDUTHDSA-N	-1	1	394.044	2.061	50	10		GECAMM
O=C([O-])c1ccc(Cl)c(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c1	ZINC000009324467	221077764	/nfs/dbraw/zinc/07/77/64/221077764.db2.gz	CGBIHWFQCFXHLK-XFFZJAGNSA-N	-1	1	389.751	2.206	50	10		GECAMM
CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N([C@H](C)CC)C2=O)cc1	ZINC000006242916	570347756	/nfs/dbraw/zinc/34/77/56/570347756.db2.gz	SGHRDXXOMDUAQY-ZTMOJVSCSA-N	-1	1	375.450	2.201	50	10		GECAMM
O=C(c1nnc2ccccc2c1O)N(Cc1ccccc1O)C[C@@H]1CCCO1	ZINC000117975612	570373373	/nfs/dbraw/zinc/37/33/73/570373373.db2.gz	RYRLXGXGNQDVIH-HNNXBMFYSA-N	-1	1	379.416	2.450	50	10		GECAMM
CCCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	ZINC000032795143	570815291	/nfs/dbraw/zinc/81/52/91/570815291.db2.gz	XRPFKIPXFRSLOH-UHFFFAOYSA-N	-1	1	379.394	2.241	50	10		GECAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1O[C@H](C)C(=O)N(C)C	ZINC000006209263	531524300	/nfs/dbraw/zinc/52/43/00/531524300.db2.gz	QUSHNSVDSOEBQA-AHEVQNHNSA-N	-1	1	380.491	2.430	50	10		GECAMM
COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(C)C3=O)o2)c(C)c1	ZINC000000659721	212171414	/nfs/dbraw/zinc/17/14/14/212171414.db2.gz	XTEOTHKQVHBSQI-NTEUORMPSA-N	-1	1	384.413	2.298	50	10		GECAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OS(C)(=O)=O	ZINC000016192967	221358542	/nfs/dbraw/zinc/35/85/42/221358542.db2.gz	DQZWQQCYIUTRTL-UITAMQMPSA-N	-1	1	379.868	2.176	50	10		GECAMM
C[C@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1)C(=O)[O-]	ZINC000002163225	570276760	/nfs/dbraw/zinc/27/67/60/570276760.db2.gz	BBDJDZJPXQUAJO-JASJWYONSA-N	-1	1	396.424	2.370	50	10		GECAMM