smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CC[C@@]1(C(=O)[O-])CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240662	570994536	/nfs/dbraw/zinc/99/45/36/570994536.db2.gz	UXEZPZHZRYBXBZ-QHCPKHFHSA-N	-1	0	375.424	3.878	10	30		GHEERM
N#C[C@H]1CCC[C@H]1NS(=O)(=O)c1ccc(Br)c(Cl)c1Cl	ZINC000408437302	844573376	/nfs/dbraw/zinc/57/33/76/844573376.db2.gz	SMXVGKVEEAFTJG-VXNVDRBHSA-N	-1	0	398.109	3.726	10	30		GHEERM
N#Cc1ccc(Oc2nc(-c3cccc(C(F)(F)F)c3)nnc2C(=O)[O-])cc1	ZINC000071624703	205285098	/nfs/dbraw/zinc/28/50/98/205285098.db2.gz	OMNPPFHKLNTKBS-UHFFFAOYSA-N	-1	0	386.289	3.920	10	30		GHEERM
CN(C)c1ccc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1	ZINC000059599660	522130673	/nfs/dbraw/zinc/13/06/73/522130673.db2.gz	KHLVLBMQIJPTHD-QTFLQNGUSA-N	-1	0	381.457	3.685	10	30		GHEERM
N#Cc1ccc(CSc2n[n-]c(=NC(=O)N3CC[C@H]4CCC[C@@H]43)s2)cc1	ZINC000330249412	842416989	/nfs/dbraw/zinc/41/69/89/842416989.db2.gz	GQEUTDVFDDVVIW-CABCVRRESA-N	-1	0	385.518	3.530	10	30		GHEERM
CC(=O)Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1	ZINC000106008646	855165687	/nfs/dbraw/zinc/16/56/87/855165687.db2.gz	FGTKLPYOLPCDET-UHFFFAOYSA-N	-1	0	384.244	3.624	10	30		GHEERM
Cc1cc([O-])c(CN2C[C@H](C)O[C@@H](C)C2)c2c1C(=O)/C(=C/c1cccs1)O2	ZINC000094993325	525318816	/nfs/dbraw/zinc/31/88/16/525318816.db2.gz	DZPWUDBOOBGVHN-SCMMMUORSA-N	-1	0	385.485	3.988	10	30		GHEERM
COc1ccc(OC)c(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1	ZINC000101026780	570280730	/nfs/dbraw/zinc/28/07/30/570280730.db2.gz	RSKCAKZXTKDMOI-ICSPAVNMSA-N	-1	0	398.440	3.636	10	30		GHEERM
C=CCN(c1ccccc1)c1nc(OCC(=O)[O-])cc(-c2cccc(OC)c2)n1	ZINC000073698535	518819290	/nfs/dbraw/zinc/81/92/90/518819290.db2.gz	WMUXITKFFMJNSL-UHFFFAOYSA-N	-1	0	391.427	3.940	10	30		GHEERM
N#Cc1ccccc1-c1ccc(Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1	ZINC000012944611	570316225	/nfs/dbraw/zinc/31/62/25/570316225.db2.gz	GIDMSZSRFAKQPY-UHFFFAOYSA-N	-1	0	381.391	3.682	10	30		GHEERM
CN(C)c1ccc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1	ZINC000006871665	204217545	/nfs/dbraw/zinc/21/75/45/204217545.db2.gz	FNAUMHNLIMHIFH-RRZDCZAYSA-N	-1	0	381.457	3.685	10	30		GHEERM
N#Cc1ccc(CSc2n[n-]c(=NC(=O)N3CC[C@H]4CCC[C@H]43)s2)cc1	ZINC000330249414	842454117	/nfs/dbraw/zinc/45/41/17/842454117.db2.gz	GQEUTDVFDDVVIW-HUUCEWRRSA-N	-1	0	385.518	3.530	10	30		GHEERM
CCCCCCCOC(=O)C[C@@H](C(=O)OCCCCCCC)S(=O)(=O)[O-]	ZINC000100314185	520060148	/nfs/dbraw/zinc/06/01/48/520060148.db2.gz	AQCOEXWHLITPEO-INIZCTEOSA-N	-1	0	394.530	3.660	10	30		GHEERM
N#C[C@H]1CCC[C@@H]1NS(=O)(=O)c1ccc(Br)c(Cl)c1Cl	ZINC000408437299	844573568	/nfs/dbraw/zinc/57/35/68/844573568.db2.gz	SMXVGKVEEAFTJG-APPZFPTMSA-N	-1	0	398.109	3.726	10	30		GHEERM
CC(C)(C)CNC(=S)N/N=C/c1cc(Cl)cc(Br)c1[O-]	ZINC000004300016	204036999	/nfs/dbraw/zinc/03/69/99/204036999.db2.gz	LPXZDDJURYESDF-UBKPWBPPSA-N	-1	0	378.723	3.652	10	30		GHEERM
CCCCCC[N-]C(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	ZINC000003145693	570330647	/nfs/dbraw/zinc/33/06/47/570330647.db2.gz	ARBNUJIVBYIRRM-LLVKDONJSA-N	-1	0	375.231	3.878	10	30		GHEERM
C=CCOc1ccccc1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)NC1=O	ZINC000002772991	203961756	/nfs/dbraw/zinc/96/17/56/203961756.db2.gz	QMMXJCUHTMQMOI-SFQUDFHCSA-N	-1	0	380.425	3.841	10	30		GHEERM
C[C@]12CC[C@@H]3[C@H]([C@@H]4C[C@@H]4C4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@@H]1[C@@]2(O)CCC(=O)[O-]	ZINC000256506120	525351511	/nfs/dbraw/zinc/35/15/11/525351511.db2.gz	LHTVRHFTKRJEQF-GRKGWXFISA-N	-1	0	384.516	3.826	10	30		GHEERM
COc1ccc(OC)c(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c1	ZINC000008657583	204283585	/nfs/dbraw/zinc/28/35/85/204283585.db2.gz	RSKCAKZXTKDMOI-YBLIXAOFSA-N	-1	0	398.440	3.636	10	30		GHEERM
C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CC[C@@H](OS(=O)(=O)[O-])C4)[C@H]3CC[C@@]21C	ZINC000038331784	518359432	/nfs/dbraw/zinc/35/94/32/518359432.db2.gz	AEMPRRLENKOPGQ-CZTKNSHGSA-N	-1	0	394.533	3.502	10	30	in-vitro	GHEERM
N#Cc1ccc(Cl)c(S(=O)(=O)[N-]c2nnc(-c3ccsc3)s2)c1	ZINC000186445117	865724034	/nfs/dbraw/zinc/72/40/34/865724034.db2.gz	XUCRUPPLOPKDMW-UHFFFAOYSA-N	-1	0	382.879	3.592	10	30		GHEERM
C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1	ZINC000005905111	208674391	/nfs/dbraw/zinc/67/43/91/208674391.db2.gz	CEQQVZJXGKWXDV-UBIDFSEFSA-N	-1	0	392.436	3.631	10	30		GHEERM
COc1ccc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1C	ZINC000059599602	523410212	/nfs/dbraw/zinc/41/02/12/523410212.db2.gz	UEXVXMUUOLKULW-POFMJUNKSA-N	-1	0	382.441	3.936	10	30		GHEERM
CCCCCC[N-]C(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	ZINC000003145692	570330630	/nfs/dbraw/zinc/33/06/30/570330630.db2.gz	ARBNUJIVBYIRRM-NSHDSACASA-N	-1	0	375.231	3.878	10	30		GHEERM
COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1Br	ZINC000033341723	523460238	/nfs/dbraw/zinc/46/02/38/523460238.db2.gz	XZDQJYCTNSTUGI-PXNMLYILSA-N	-1	0	379.239	3.854	10	30		GHEERM
N#CC1(C(=O)[O-])CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	ZINC000725240689	570994328	/nfs/dbraw/zinc/99/43/28/570994328.db2.gz	WJLCRUWPHQCNNY-UHFFFAOYSA-N	-1	0	376.412	3.626	10	30		GHEERM
CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)cc1	ZINC000096336088	521238877	/nfs/dbraw/zinc/23/88/77/521238877.db2.gz	ZEJWPVJSUWIQSI-MRXNPFEDSA-N	-1	0	396.424	3.918	10	30		GHEERM
CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000101610957	521513611	/nfs/dbraw/zinc/51/36/11/521513611.db2.gz	WJHZQGZEWNBGJI-CMLHKUKGSA-N	-1	0	397.412	3.917	10	30		GHEERM
C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC	ZINC000033395135	519015751	/nfs/dbraw/zinc/01/57/51/519015751.db2.gz	AXTCPTPIRYXMQS-WJDWOHSUSA-N	-1	0	396.374	3.906	10	30		GHEERM
COc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1C	ZINC000059598636	523412129	/nfs/dbraw/zinc/41/21/29/523412129.db2.gz	AYRYCVWTMFITSM-QTFLQNGUSA-N	-1	0	382.441	3.936	10	30		GHEERM
COc1ccc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c(OC)c1	ZINC000033293521	533240166	/nfs/dbraw/zinc/24/01/66/533240166.db2.gz	SXCDTZMKQYDVIW-POFMJUNKSA-N	-1	0	398.440	3.636	10	30		GHEERM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C=Cc2ccccc2Cl)cc1	ZINC000033317565	518478411	/nfs/dbraw/zinc/47/84/11/518478411.db2.gz	PIWSGATWUVNMPY-WDZFZDKYSA-N	-1	0	378.837	3.657	10	30		GHEERM
O=C([O-])/C=C1\S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O	ZINC000033527529	534480081	/nfs/dbraw/zinc/48/00/81/534480081.db2.gz	PXOHECPNEOGJHS-LMCHCYRTSA-N	-1	0	391.452	3.942	10	30		GHEERM
COc1ccc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000033932548	523410773	/nfs/dbraw/zinc/41/07/73/523410773.db2.gz	DXLCDPFPXOUIDO-POFMJUNKSA-N	-1	0	398.440	3.636	10	30		GHEERM
COc1cccc(/C=N\c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1	ZINC000005681300	525777936	/nfs/dbraw/zinc/77/79/36/525777936.db2.gz	MQWLEHXOFWDINU-BKUYFWCQSA-N	-1	0	396.472	3.653	10	30		GHEERM
Fc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1Br	ZINC000005777014	570456440	/nfs/dbraw/zinc/45/64/40/570456440.db2.gz	YNLVGYRLVSAWHY-UFWORHAWSA-N	-1	0	385.200	3.854	10	30		GHEERM
N#CCn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c2ccccc21	ZINC000001409490	206379504	/nfs/dbraw/zinc/37/95/04/206379504.db2.gz	BKPJDYYSPWBLRU-YVLHZVERSA-N	-1	0	388.358	3.811	10	30		GHEERM
CCOc1ccc(C(CCC(=O)[O-])N=NC(=S)NCCc2ccccc2)cc1	ZINC000005832886	206629208	/nfs/dbraw/zinc/62/92/08/206629208.db2.gz	NUSITGHYTMUYAW-FCDQGJHFSA-N	-1	0	399.516	3.772	10	30		GHEERM
C=CCN(c1ccccc1)c1nc(OCC(=O)[O-])cc(-c2ccc(OC)cc2)n1	ZINC000073698538	207551936	/nfs/dbraw/zinc/55/19/36/207551936.db2.gz	DOEXLJDKVOERIH-UHFFFAOYSA-N	-1	0	391.427	3.940	10	30		GHEERM
COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000036056772	524782275	/nfs/dbraw/zinc/78/22/75/524782275.db2.gz	BHEUNGJPQWQRJZ-BAHCEBFJSA-N	-1	0	391.767	3.615	10	30		GHEERM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccs2)c1	ZINC000102739745	525757679	/nfs/dbraw/zinc/75/76/79/525757679.db2.gz	ZVVBYNJYZRMWAY-FXBHHXAOSA-N	-1	0	396.424	3.679	10	30		GHEERM
C#CC[C@]1(C(=O)[O-])CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240661	570994504	/nfs/dbraw/zinc/99/45/04/570994504.db2.gz	UXEZPZHZRYBXBZ-HSZRJFAPSA-N	-1	0	375.424	3.878	10	30		GHEERM
Cc1[n-]n(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1C=NCc1ccc(F)cc1	ZINC000103724696	525464322	/nfs/dbraw/zinc/46/43/22/525464322.db2.gz	HGUAASCHSAKEFW-ONAMSPKSSA-N	-1	0	399.294	3.928	10	30		GHEERM
COc1cc(C(=O)[N-]S(=O)(=O)C=Cc2ccccc2)cc(Cl)c1OC	ZINC000042321224	570460672	/nfs/dbraw/zinc/46/06/72/570460672.db2.gz	XABMSRHTYBKBDC-CMDGGOBGSA-N	-1	0	381.837	3.663	10	30		GHEERM
C=CCN(CC=C)c1ccc(NC(=O)Cc2ccc(OC)cc2)c(C(=O)[O-])c1	ZINC000064589170	570489699	/nfs/dbraw/zinc/48/96/99/570489699.db2.gz	JNXUOSGEPZMOHG-UHFFFAOYSA-N	-1	0	380.444	3.753	10	30		GHEERM
N#Cc1ccc(OC(F)F)c([N-]S(=O)(=O)c2cccc3ncccc32)c1	ZINC000102748895	873527380	/nfs/dbraw/zinc/52/73/80/873527380.db2.gz	ZAHSIDPTRIMFNJ-UHFFFAOYSA-N	-1	0	375.356	3.509	10	30		GHEERM
COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000100306399	524782434	/nfs/dbraw/zinc/78/24/34/524782434.db2.gz	BHEUNGJPQWQRJZ-NDDDMWEKSA-N	-1	0	391.767	3.615	10	30		GHEERM
COc1ccc(NC(=CC(=O)c2ccc(Br)cc2)C(=O)[O-])cc1	ZINC000020248871	524376882	/nfs/dbraw/zinc/37/68/82/524376882.db2.gz	KALKKQAJTJXRQU-GDNBJRDFSA-N	-1	0	376.206	3.721	10	30		GHEERM
CCOc1cc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1O	ZINC000100223271	520625422	/nfs/dbraw/zinc/62/54/22/520625422.db2.gz	HBIYUOUXFDDKTH-POFMJUNKSA-N	-1	0	398.440	3.723	10	30		GHEERM
N#Cc1ccc(CSc2n[n-]c(=NC(=O)N3CC[C@@H]4CCC[C@H]43)s2)cc1	ZINC000330249415	842456006	/nfs/dbraw/zinc/45/60/06/842456006.db2.gz	GQEUTDVFDDVVIW-LSDHHAIUSA-N	-1	0	385.518	3.530	10	30		GHEERM
O=c1c(N=Nc2ccc3c(c2)OCCO3)c(-c2ccccc2)[n-]n1-c1ccccc1	ZINC000012625502	526949079	/nfs/dbraw/zinc/94/90/79/526949079.db2.gz	SNVRCTZINQMERP-LVWGJNHUSA-N	-1	0	398.422	3.677	10	30		GHEERM
COc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)c1	ZINC000059597773	523411151	/nfs/dbraw/zinc/41/11/51/523411151.db2.gz	SIFLBFVAVYEOBY-QTFLQNGUSA-N	-1	0	382.441	3.936	10	30		GHEERM
Cc1c(Cl)cc(S(=O)(=O)[N-]c2nn(C(C)(C)C)cc2C#N)cc1Cl	ZINC000158060107	844344539	/nfs/dbraw/zinc/34/45/39/844344539.db2.gz	WDUQUSDIGXPGTD-UHFFFAOYSA-N	-1	0	387.292	3.926	10	30		GHEERM
C[C@@H]1C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@@]1(C(=O)[O-])c1ccccc1	ZINC000013143564	526195005	/nfs/dbraw/zinc/19/50/05/526195005.db2.gz	GZBLEGZPSIEDSO-XHHPGNNLSA-N	-1	0	398.375	3.723	10	30		GHEERM
COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000100306397	524782338	/nfs/dbraw/zinc/78/23/38/524782338.db2.gz	BHEUNGJPQWQRJZ-HAYNGJSRSA-N	-1	0	391.767	3.615	10	30		GHEERM
O=C([O-])c1cc([N-][NH+]=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1Cl	ZINC000006547974	526347627	/nfs/dbraw/zinc/34/76/27/526347627.db2.gz	AMKSKSWNAPABNG-RGVLZGJSSA-N	-1	0	388.811	3.993	10	30		GHEERM
N#Cc1ccc(N(CCC(=O)[O-])Cc2ccccc2)c(F)c1Br	ZINC000692525378	976521997	/nfs/dbraw/zinc/52/19/97/976521997.db2.gz	UUANFEYZTQYOBH-UHFFFAOYSA-N	-1	0	377.213	3.941	10	30		GHEERM
CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)cc1	ZINC000096336089	521269332	/nfs/dbraw/zinc/26/93/32/521269332.db2.gz	ZEJWPVJSUWIQSI-INIZCTEOSA-N	-1	0	396.424	3.918	10	30		GHEERM
O=C([O-])COc1cccc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)c1	ZINC000005636920	220888709	/nfs/dbraw/zinc/88/87/09/220888709.db2.gz	PUPVJNOIHNRXRP-DHDCSXOGSA-N	-1	0	388.832	3.695	10	30		GHEERM
CCOc1cc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1O	ZINC000016934377	520632125	/nfs/dbraw/zinc/63/21/25/520632125.db2.gz	GNMWOXVKJGEQCU-ICSPAVNMSA-N	-1	0	398.440	3.723	10	30		GHEERM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(F)cc3)cc2)n1	ZINC000100042184	524591154	/nfs/dbraw/zinc/59/11/54/524591154.db2.gz	MRHYFGTWAZTBIP-CIAFOILYSA-N	-1	0	384.436	3.784	10	30		GHEERM
N#C[C@@H]1CCC[C@H]1NS(=O)(=O)c1ccc(Br)c(Cl)c1Cl	ZINC000408437301	844573135	/nfs/dbraw/zinc/57/31/35/844573135.db2.gz	SMXVGKVEEAFTJG-IONNQARKSA-N	-1	0	398.109	3.726	10	30		GHEERM
N#Cc1ccc2ncc(/C=C\C(=O)c3cc(Br)cc(F)c3[O-])n2c1	ZINC000588425615	842036450	/nfs/dbraw/zinc/03/64/50/842036450.db2.gz	WLEWUTMPTACVPR-IHWYPQMZSA-N	-1	0	386.180	3.709	10	30		GHEERM
N#C[C@@H]1CCC[C@@H]1NS(=O)(=O)c1ccc(Br)c(Cl)c1Cl	ZINC000408437300	844573472	/nfs/dbraw/zinc/57/34/72/844573472.db2.gz	SMXVGKVEEAFTJG-CBAPKCEASA-N	-1	0	398.109	3.726	10	30		GHEERM
Cc1cc([O-])c(CN2C[C@@H](C)O[C@@H](C)C2)c2c1C(=O)/C(=C/c1cccs1)O2	ZINC000094993323	525319616	/nfs/dbraw/zinc/31/96/16/525319616.db2.gz	DZPWUDBOOBGVHN-MYDYOQDRSA-N	-1	0	385.485	3.988	10	30		GHEERM
CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000013402960	523675361	/nfs/dbraw/zinc/67/53/61/523675361.db2.gz	OUNLRDPTTCFMPL-QNNPSDNZSA-N	-1	0	383.385	3.527	10	30		GHEERM
CCOc1cc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1O	ZINC000038157694	520625190	/nfs/dbraw/zinc/62/51/90/520625190.db2.gz	GNMWOXVKJGEQCU-QTFLQNGUSA-N	-1	0	398.440	3.723	10	30		GHEERM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccs2)c1	ZINC000102739748	525758450	/nfs/dbraw/zinc/75/84/50/525758450.db2.gz	ZVVBYNJYZRMWAY-HMNTXPNISA-N	-1	0	396.424	3.679	10	30		GHEERM
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC	ZINC000033395292	518321622	/nfs/dbraw/zinc/32/16/22/518321622.db2.gz	KKBAKRJMBPLOJS-ATVHPVEESA-N	-1	0	390.395	3.522	10	30		GHEERM
CCCCCCCOC(=O)C[C@H](C(=O)OCCCCCCC)S(=O)(=O)[O-]	ZINC000100314188	520060115	/nfs/dbraw/zinc/06/01/15/520060115.db2.gz	AQCOEXWHLITPEO-MRXNPFEDSA-N	-1	0	394.530	3.660	10	30		GHEERM
CC(=O)Nc1ccc(N=Nc2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000103328932	519720971	/nfs/dbraw/zinc/72/09/71/519720971.db2.gz	IVLMDZNBGHUWTD-XTCLZLMSSA-N	-1	0	397.438	3.864	10	30		GHEERM
C=C(C)C[C@@H]1N(c2cccc3ccccc32)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@@]21O3	ZINC000169620179	212112717	/nfs/dbraw/zinc/11/27/17/212112717.db2.gz	UNQJGGLNVXXYSR-KLJBMEJHSA-N	-1	0	375.424	3.546	10	30		GHEERM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(Cl)cc2)cc1	ZINC000033746355	518478842	/nfs/dbraw/zinc/47/88/42/518478842.db2.gz	MXSZJCOMTCLHPI-WCIBSUBMSA-N	-1	0	378.837	3.657	10	30		GHEERM
CCC(C)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC)cc1	ZINC000005163380	520181679	/nfs/dbraw/zinc/18/16/79/520181679.db2.gz	JGDOUQTXBPBNMW-LDADJPATSA-N	-1	0	392.437	3.602	10	30		GHEERM
Cn1c(=O)sc2cc(/C=C\C(=O)c3ccc(OCCCC(=O)[O-])cc3)ccc21	ZINC000588599241	834542544	/nfs/dbraw/zinc/54/25/44/834542544.db2.gz	OLPXQOSIOIRYBE-WZUFQYTHSA-N	-1	0	397.452	3.740	10	30		GHEERM
O=C(/C=C\c1cnc(N2CCOCC2)s1)c1cc(Cl)c(Cl)cc1[O-]	ZINC000588594556	835903612	/nfs/dbraw/zinc/90/36/12/835903612.db2.gz	ZHKGHDZRUFEAQM-UPHRSURJSA-N	-1	0	385.272	3.888	10	30		GHEERM
COc1ccc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(OC)c1	ZINC000015009865	523426724	/nfs/dbraw/zinc/42/67/24/523426724.db2.gz	JGSHIHQSGGSRFL-VGGFPCPZSA-N	-1	0	398.440	3.636	10	30		GHEERM
Clc1ccc(Cn2cc(CN=Nc3nnn[n-]3)c3ccccc32)c(Cl)c1	ZINC000033676172	526954328	/nfs/dbraw/zinc/95/43/28/526954328.db2.gz	OHEUOIGEXRYWIW-DNTJNYDQSA-N	-1	0	386.246	3.956	10	30		GHEERM
COc1cccc(/C=N/c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1	ZINC000100042315	525774568	/nfs/dbraw/zinc/77/45/68/525774568.db2.gz	MQWLEHXOFWDINU-FYJGNVAPSA-N	-1	0	396.472	3.653	10	30		GHEERM
C#C[C@]1(OS(=O)(=O)[O-])CC[C@H]2[C@@H]3[C@H](C)CC4=C(CC[C@@H](O)C4)[C@H]3CC[C@@]21C	ZINC000077301054	222277732	/nfs/dbraw/zinc/27/77/32/222277732.db2.gz	VQVIWQODXFIRSA-CZTKNSHGSA-N	-1	0	394.533	3.502	10	30	in-vitro	GHEERM
COc1ccc(OC(C(=O)[O-])=C(Cl)C=NNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000004276837	524781368	/nfs/dbraw/zinc/78/13/68/524781368.db2.gz	BHEUNGJPQWQRJZ-AMPSYOLTSA-N	-1	0	391.767	3.615	10	30		GHEERM
O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(c2ccccc2)C1=O	ZINC000103707389	527631815	/nfs/dbraw/zinc/63/18/15/527631815.db2.gz	XRNDXSIDTSRKLO-KTOQODLBSA-N	-1	0	387.848	3.653	10	30		GHEERM
Cc1cc([O-])c(CN2C[C@@H](C)O[C@H](C)C2)c2c1C(=O)/C(=C/c1cccs1)O2	ZINC000094993324	525319236	/nfs/dbraw/zinc/31/92/36/525319236.db2.gz	DZPWUDBOOBGVHN-JAEYLYOOSA-N	-1	0	385.485	3.988	10	30		GHEERM
O=C(CCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[nH]1)NO	ZINC000140782936	570947234	/nfs/dbraw/zinc/94/72/34/570947234.db2.gz	AOFVDNFTELWRHV-UHFFFAOYSA-N	-1	0	395.484	3.872	10	30		GHEERM
COc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c(OC)c1OC	ZINC000001307852	212235191	/nfs/dbraw/zinc/23/51/91/212235191.db2.gz	JUKOWADVHYLTFF-ODLFYWEKSA-N	-1	0	376.482	3.896	10	30		GHEERM