smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C([S-])=C1C(=O)c2cc(Cl)ccc2N(C)C1=O)c1ccc(F)cc1	ZINC000102211707	535931536	/nfs/dbraw/zinc/93/15/36/535931536.db2.gz	FALIOZGLHVKJAM-OBGWFSINSA-N	-1	1	376.840	3.916	1	30		GHEFMM
COc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1C#N	ZINC000066075261	205238980	/nfs/dbraw/zinc/23/89/80/205238980.db2.gz	KIDJXKQSXIIWGM-APSNUPSMSA-N	-1	1	397.368	3.591	1	30		GHEFMM
COc1cccc(N(C)C([S-])=C2C(=O)c3cc(Cl)ccc3N(C)C2=O)c1	ZINC000100834249	136189350	/nfs/dbraw/zinc/18/93/50/136189350.db2.gz	BZVRFAIXBQZQPV-KNTRCKAVSA-N	-1	1	388.876	3.786	1	30		GHEFMM
CC[C@@H](C)C(=O)C1=C([O-])[C@@]2(C)C(=O)[C@](CC=C(C)C)(C[C@H]2C(C)(C)O)C1=O	ZINC000103553320	291131995	/nfs/dbraw/zinc/13/19/95/291131995.db2.gz	LUXKGFHAIQDUBG-NFBYLEBQSA-N	-1	1	376.493	3.705	1	30	biogenic,in-vitro	GHEFMM
CC[C@@H](C)C([O-])=C1C(=O)[C@@]2(C)C(=O)[C@](CC=C(C)C)(C[C@H]2C(C)(C)O)C1=O	ZINC000103553320	291131997	/nfs/dbraw/zinc/13/19/97/291131997.db2.gz	LUXKGFHAIQDUBG-NFBYLEBQSA-N	-1	1	376.493	3.705	1	30	biogenic,in-vitro	GHEFMM
COc1cc(/C=N\[O-])c(Br)cc1OCC(=O)Nc1ccccc1C	ZINC000100554500	522008783	/nfs/dbraw/zinc/00/87/83/522008783.db2.gz	OYWLVJVNKNVMDY-OCKHKDLRSA-N	-1	1	393.237	3.592	1	30		GHEFMM
COc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc(C#N)c(C#N)c1	ZINC000066077933	205240346	/nfs/dbraw/zinc/24/03/46/205240346.db2.gz	HRGNUULTOYCKKF-IDUWFGFVSA-N	-1	1	377.381	3.555	1	30		GHEFMM
O=C(C=Cc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1)c1ccc(Cl)cc1	ZINC000084742452	205399920	/nfs/dbraw/zinc/39/99/20/205399920.db2.gz	VBXOOXYVXYYBOG-BJMVGYQFSA-N	-1	1	396.855	3.991	1	30		GHEFMM
O=C(C=Cc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1)c1ccc(Cl)cc1	ZINC000084742452	205399924	/nfs/dbraw/zinc/39/99/24/205399924.db2.gz	VBXOOXYVXYYBOG-BJMVGYQFSA-N	-1	1	396.855	3.991	1	30		GHEFMM
O=C(C=Cc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)c1ccc(Cl)cc1	ZINC000084742452	205399929	/nfs/dbraw/zinc/39/99/29/205399929.db2.gz	VBXOOXYVXYYBOG-BJMVGYQFSA-N	-1	1	396.855	3.991	1	30		GHEFMM
Cc1c(-c2ccc3c(c2[O-])C(=O)C=C(C)C3=O)cc(O)c2c1C(=O)CCC2=O	ZINC000049113967	205127568	/nfs/dbraw/zinc/12/75/68/205127568.db2.gz	BILDVPLFDVMZBG-UHFFFAOYSA-N	-1	1	376.364	3.558	1	30		GHEFMM
CC1(C)O[C@@](C)(CCOc2c3ccoc3cc3oc(=O)ccc32)C(=O)C=C1[O-]	ZINC000103558397	291131161	/nfs/dbraw/zinc/13/11/61/291131161.db2.gz	YUSQLHJMNGGNMX-NRFANRHFSA-N	-1	1	384.384	3.887	1	30	biogenic,in-vitro	GHEFMM
N#Cc1c[n-]c(C(=O)Nc2ccc(-c3cc[n+]([O-])cc3)cc2C2=CCCCC2)n1	ZINC000053296414	222010087	/nfs/dbraw/zinc/01/00/87/222010087.db2.gz	UNUQXPAOWFSCKS-UHFFFAOYSA-N	-1	1	385.427	3.791	1	30		GHEFMM
O=C(/C=C/c1cccc([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)NO	ZINC000029133836	207358223	/nfs/dbraw/zinc/35/82/23/207358223.db2.gz	WJJAKWHZHVFCOT-NTEUORMPSA-N	-1	1	394.452	3.673	1	30		GHEFMM
CC[C@]12Cc3cc(OCc4nn[n-]n4)c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027895192	207332308	/nfs/dbraw/zinc/33/23/08/207332308.db2.gz	MJZIRENFGKELPB-KRWDZBQOSA-N	-1	1	379.247	3.784	1	30		GHEFMM
CC(/C=C/C(=O)NO)=C\c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000026507893	207315448	/nfs/dbraw/zinc/31/54/48/207315448.db2.gz	BOBJQDUAMVBMAJ-HUYCJKDXSA-N	-1	1	392.864	3.606	1	30		GHEFMM
CC[C@@]12Cc3cc(OCc4nn[n-]n4)c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027895199	207331877	/nfs/dbraw/zinc/33/18/77/207331877.db2.gz	MJZIRENFGKELPB-QGZVFWFLSA-N	-1	1	379.247	3.784	1	30		GHEFMM
COC(=O)N([O-])CC#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1	ZINC000084595485	206296751	/nfs/dbraw/zinc/29/67/51/206296751.db2.gz	CWHTZHVAHJVHGB-UHFFFAOYSA-N	-1	1	391.427	3.665	1	30		GHEFMM
O=C1c2nc[n-]c2C(=O)C(Br)=C1Nc1ccc(C(F)(F)F)cc1	ZINC000027108222	207322735	/nfs/dbraw/zinc/32/27/35/207322735.db2.gz	YNGSKHLELTYEJR-UHFFFAOYSA-N	-1	1	386.127	3.526	1	30		GHEFMM
COc1cc2sc(C(=O)Nc3nn[n-]n3)c(Oc3ccccc3)c2cc1OC	ZINC000028099321	207335422	/nfs/dbraw/zinc/33/54/22/207335422.db2.gz	XUPGMSOTSFAJPR-UHFFFAOYSA-N	-1	1	397.416	3.860	1	30		GHEFMM
COc1ccc(N(C)C([S-])=C2C(=O)c3cc(Cl)ccc3N(C)C2=O)cc1	ZINC000100830440	136189261	/nfs/dbraw/zinc/18/92/61/136189261.db2.gz	SRBGVVISBWLZCF-KNTRCKAVSA-N	-1	1	388.876	3.786	1	30		GHEFMM
COc1ccc2c(c1)c(C(C)C)c(C(=O)Nc1nn[n-]n1)n2-c1ccccc1	ZINC000028769746	207347702	/nfs/dbraw/zinc/34/77/02/207347702.db2.gz	JWZXNWGRESSRSR-UHFFFAOYSA-N	-1	1	376.420	3.912	1	30		GHEFMM
COc1ccc2c(c1)n(-c1ccccc1)c(C(=O)Nc1nn[n-]n1)c2OC(C)C	ZINC000028769385	207347714	/nfs/dbraw/zinc/34/77/14/207347714.db2.gz	PBTRXHPEQYLZFD-UHFFFAOYSA-N	-1	1	392.419	3.576	1	30		GHEFMM
O=C([N-]S(=O)(=O)c1ccc2c(c1)CCC2)Nc1ccc(C(F)(F)F)cc1	ZINC000026474846	207314359	/nfs/dbraw/zinc/31/43/59/207314359.db2.gz	DJARGIBLZBPYAT-UHFFFAOYSA-N	-1	1	384.379	3.909	1	30		GHEFMM
O=S(=O)(N=C([O-])Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCC2	ZINC000026474846	207314361	/nfs/dbraw/zinc/31/43/61/207314361.db2.gz	DJARGIBLZBPYAT-UHFFFAOYSA-N	-1	1	384.379	3.909	1	30		GHEFMM
COc1ccc(-n2nc(C#C[C@@H](C)N([O-])C(C)=O)cc2-c2ccc(C)cc2)cc1	ZINC000028096620	209177394	/nfs/dbraw/zinc/17/73/94/209177394.db2.gz	KNZSXUMSPZBUEG-QGZVFWFLSA-N	-1	1	389.455	3.834	1	30		GHEFMM
COc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc(C#N)cc1C#N	ZINC000066066269	211000298	/nfs/dbraw/zinc/00/02/98/211000298.db2.gz	NSRYXEWCGRFDCD-IUXPMGMMSA-N	-1	1	377.381	3.555	1	30		GHEFMM
COc1ccc(-n2nc(C#C[C@H](C)N([O-])C(C)=O)cc2-c2ccc(C)cc2)cc1	ZINC000028096623	209179498	/nfs/dbraw/zinc/17/94/98/209179498.db2.gz	KNZSXUMSPZBUEG-KRWDZBQOSA-N	-1	1	389.455	3.834	1	30		GHEFMM
O=C(NO)c1cc2ccc([N-]S(=O)(=O)c3cccc4ccccc43)cc2s1	ZINC000029133221	210542758	/nfs/dbraw/zinc/54/27/58/210542758.db2.gz	FCGWIBHVSXLROC-UHFFFAOYSA-N	-1	1	398.465	3.974	1	30		GHEFMM
C=C(C)[C@H]1Cc2c(cc(=O)c3c([O-])c(-c4cc(OC)c(O)cc4OC)coc2-3)O1	ZINC000028971252	209180417	/nfs/dbraw/zinc/18/04/17/209180417.db2.gz	VIMHZMOJYABXJB-MRXNPFEDSA-N	-1	1	396.395	3.768	1	30		GHEFMM
C=C(C)[C@H]1Cc2c(cc([O-])c3c(=O)c(-c4cc(OC)c(O)cc4OC)coc23)O1	ZINC000028971252	209180409	/nfs/dbraw/zinc/18/04/09/209180409.db2.gz	VIMHZMOJYABXJB-MRXNPFEDSA-N	-1	1	396.395	3.768	1	30		GHEFMM
O=C(C=Cc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1)c1ccccc1Cl	ZINC000084741449	211174052	/nfs/dbraw/zinc/17/40/52/211174052.db2.gz	QZSABCQYTBXVGB-MDZDMXLPSA-N	-1	1	396.855	3.991	1	30		GHEFMM
O=C(C=Cc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1)c1ccccc1Cl	ZINC000084741449	211174055	/nfs/dbraw/zinc/17/40/55/211174055.db2.gz	QZSABCQYTBXVGB-MDZDMXLPSA-N	-1	1	396.855	3.991	1	30		GHEFMM
O=C(C=Cc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)c1ccccc1Cl	ZINC000084741449	211174058	/nfs/dbraw/zinc/17/40/58/211174058.db2.gz	QZSABCQYTBXVGB-MDZDMXLPSA-N	-1	1	396.855	3.991	1	30		GHEFMM
C=C(C)[C@H](O)Cc1c(O)c(C(=O)[C@H](C)CC)c([O-])c2c(CCC)cc(=O)oc12	ZINC000014586027	291129837	/nfs/dbraw/zinc/12/98/37/291129837.db2.gz	LMOOLBWPPNMVJY-IUODEOHRSA-N	-1	1	388.460	3.865	1	30	biogenic,in-vitro	GHEFMM
C=CC(C)(C)c1cc([C@@H]2COc3cc([O-])ccc3C2=O)c(O)c(OC)c1OC	ZINC000005950753	209190170	/nfs/dbraw/zinc/19/01/70/209190170.db2.gz	VEUAGCPRQFCWJN-HNNXBMFYSA-N	-1	1	384.428	3.938	1	30		GHEFMM
O=C(C=Cc1ccc(C=C2SC(=O)[N-]C2=O)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000095575366	211278498	/nfs/dbraw/zinc/27/84/98/211278498.db2.gz	IYQFFIBETKPXGF-JRVPMJJVSA-N	-1	1	380.381	3.815	1	30		GHEFMM
C/C=C(/C)C(=O)Oc1c(O)c(OC)c([O-])c(C(=O)/C=C\c2ccccc2)c1OC	ZINC000095909463	291129666	/nfs/dbraw/zinc/12/96/66/291129666.db2.gz	VAKBZJXPGKSDQT-KVXUBGLVSA-N	-1	1	398.411	3.883	1	30	biogenic,in-vitro	GHEFMM
N#Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3ccc4ccccc4n3)cc2)cc1	ZINC000096258211	211325044	/nfs/dbraw/zinc/32/50/44/211325044.db2.gz	BLNIEDYQLOQOTI-UHFFFAOYSA-N	-1	1	385.448	3.996	1	30		GHEFMM
O=C(C=Cc1ccc(C=C2SC(=O)[N-]C2=O)cc1)c1cccc([N+](=O)[O-])c1	ZINC000095572397	222356599	/nfs/dbraw/zinc/35/65/99/222356599.db2.gz	CTZHQXHSDYIAKM-OAXSMGAZSA-N	-1	1	380.381	3.815	1	30		GHEFMM
O=C(C=Cc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1)c1cccc(Cl)c1	ZINC000084739680	222320897	/nfs/dbraw/zinc/32/08/97/222320897.db2.gz	DHPFPKHMLJXMOR-CMDGGOBGSA-N	-1	1	396.855	3.991	1	30		GHEFMM
O=C(C=Cc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1)c1cccc(Cl)c1	ZINC000084739680	222320900	/nfs/dbraw/zinc/32/09/00/222320900.db2.gz	DHPFPKHMLJXMOR-CMDGGOBGSA-N	-1	1	396.855	3.991	1	30		GHEFMM
O=C(C=Cc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)c1cccc(Cl)c1	ZINC000084739680	222320904	/nfs/dbraw/zinc/32/09/04/222320904.db2.gz	DHPFPKHMLJXMOR-CMDGGOBGSA-N	-1	1	396.855	3.991	1	30		GHEFMM
O=C(/C=C/c1ccc(S(=O)(=O)[N-]c2ccc(-c3ccccc3)cc2)cc1)NO	ZINC000013493386	221270039	/nfs/dbraw/zinc/27/00/39/221270039.db2.gz	TWAKWKHDTZWUMO-OVCLIPMQSA-N	-1	1	394.452	3.673	1	30		GHEFMM
CCCCCCCCCS(=O)(=O)Nc1ccccc1C[P@](=O)([O-])O	ZINC000049878506	222002515	/nfs/dbraw/zinc/00/25/15/222002515.db2.gz	WZOKYUNRNUSPPJ-UHFFFAOYSA-N	-1	1	377.443	3.857	1	30		GHEFMM
COc1cccc(S(=O)(=O)[N-]c2ccc3c(c2)/C(=N/O)c2ccccc2-3)c1	ZINC000063539220	222067659	/nfs/dbraw/zinc/06/76/59/222067659.db2.gz	BNFUMIPEQQICKC-QZQOTICOSA-N	-1	1	380.425	3.703	1	30		GHEFMM
CCCCCCCCCS(=O)(=O)Nc1cccc(C[P@](=O)([O-])O)c1	ZINC000049878604	222002386	/nfs/dbraw/zinc/00/23/86/222002386.db2.gz	VJQDYPNXUZQPPR-UHFFFAOYSA-N	-1	1	377.443	3.857	1	30		GHEFMM
O=C([N-]S(=O)(=O)c1ccc2c(c1)CCO2)Nc1ccc(Cl)c(Cl)c1	ZINC000000598541	212143145	/nfs/dbraw/zinc/14/31/45/212143145.db2.gz	VAMFSFIPDOODFH-UHFFFAOYSA-N	-1	1	387.244	3.643	1	30	investigational	GHEFMM
O=S(=O)(N=C([O-])Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)CCO2	ZINC000000598541	212143147	/nfs/dbraw/zinc/14/31/47/212143147.db2.gz	VAMFSFIPDOODFH-UHFFFAOYSA-N	-1	1	387.244	3.643	1	30	investigational	GHEFMM
CN(C(=S)c1c([O-])c2cc(-n3cccc3)ccc2n(C)c1=O)c1ccccc1	ZINC000100832538	535930435	/nfs/dbraw/zinc/93/04/35/535930435.db2.gz	AAQLNUJOMRIYBC-ZBJSNUHESA-N	-1	1	389.480	3.914	1	30		GHEFMM
C=CCN(CC=C)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C	ZINC000013747383	212097430	/nfs/dbraw/zinc/09/74/30/212097430.db2.gz	COKVIQRHDIVKAT-UHFFFAOYSA-N	-1	1	379.526	3.974	1	30		GHEFMM
N#Cc1c[n-]c(C(=O)Nc2ccc(-c3ccc[n+]([O-])c3)cc2C2=CCCCC2)n1	ZINC000053296709	222009350	/nfs/dbraw/zinc/00/93/50/222009350.db2.gz	HOIPNVGGHWSRDA-UHFFFAOYSA-N	-1	1	385.427	3.791	1	30		GHEFMM