smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC	ZINC000001182328	132238844	/nfs/dbraw/zinc/23/88/44/132238844.db2.gz	FIJVTSUHJWXYJM-UKTHLTGXSA-N	-1	0	444.440	2.217	50	10		IECARM
COC(=O)COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1OC	ZINC000009065944	132301788	/nfs/dbraw/zinc/30/17/88/132301788.db2.gz	WKQUWUXWNVLDHX-YBEGLDIGSA-N	-1	0	440.477	2.387	50	10		IECARM
Cc1c(NC=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000013799249	132354566	/nfs/dbraw/zinc/35/45/66/132354566.db2.gz	ZJJMUANSPKIFSU-LGMDPLHJSA-N	-1	0	431.452	2.372	50	10		IECARM
COc1ccc(OC)c(N2C(=O)C(=CNc3ccc(NC(C)=O)cc3)C(=O)[N-]C2=S)c1	ZINC000013810117	132354740	/nfs/dbraw/zinc/35/47/40/132354740.db2.gz	SGCOMXKBWOAWSL-LFIBNONCSA-N	-1	0	440.481	2.406	50	10		IECARM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CN[C@@H](CO)Cc1ccccc1	ZINC000020623329	527048762	/nfs/dbraw/zinc/04/87/62/527048762.db2.gz	AGQQNWVLAIOJAU-QJISPJEISA-N	-1	0	444.285	2.109	50	10		IECARM
CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1	ZINC000001161644	555662140	/nfs/dbraw/zinc/66/21/40/555662140.db2.gz	LBHYZFJGDXRCNI-YBEGLDIGSA-N	-1	0	437.408	2.166	50	10		IECARM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)OC)c(OC)c3)C2=O)cc1	ZINC000009310844	556279206	/nfs/dbraw/zinc/27/92/06/556279206.db2.gz	VIDWVIAGXBYDSZ-GZTJUZNOSA-N	-1	0	438.436	2.476	50	10		IECARM
COc1ccc(NC=C2C(=O)[N-]C(=O)N(c3cc(OC)ccc3OC)C2=O)c(OC)c1	ZINC000016662466	556621191	/nfs/dbraw/zinc/62/11/91/556621191.db2.gz	RZERJEDQAHIMHS-KAMYIIQDSA-N	-1	0	427.413	2.300	50	10		IECARM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3cc(OC)ccc3OC)C2=O)c1	ZINC000017086555	556657530	/nfs/dbraw/zinc/65/75/30/556657530.db2.gz	LHRLBNLWTSBCQM-KAMYIIQDSA-N	-1	0	427.413	2.300	50	10		IECARM
Cc1c(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100790373	556674360	/nfs/dbraw/zinc/67/43/60/556674360.db2.gz	NWELCZSXTMCQTQ-AQTBWJFISA-N	-1	0	431.452	2.372	50	10		IECARM
Cc1c(NC=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000102412997	557321745	/nfs/dbraw/zinc/32/17/45/557321745.db2.gz	ZJJMUANSPKIFSU-GHRIWEEISA-N	-1	0	431.452	2.372	50	10		IECARM
CN(C)S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1	ZINC000101350785	568795457	/nfs/dbraw/zinc/79/54/57/568795457.db2.gz	GAXRUZUIUFEYNU-LFIBNONCSA-N	-1	0	448.888	2.169	50	10		IECARM
CCCn1c(=O)c(=C2C=Cc3ccccc3N2CC)sc1=C1SC(=S)[N-]C1=O	ZINC000252608526	569195241	/nfs/dbraw/zinc/19/52/41/569195241.db2.gz	HKYNZGQGNYSHHY-UHFFFAOYSA-N	-1	0	429.592	2.237	50	10		IECARM
O=C(C[C@@H](c1cccnc1)c1c(=O)nc2ccccn2c1[O-])NCCc1ccc(O)c(O)c1	ZINC000230460352	569441629	/nfs/dbraw/zinc/44/16/29/569441629.db2.gz	NHRBWIRBSZEUDR-KRWDZBQOSA-N	-1	0	446.463	2.087	50	10		IECARM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\NN1C(=O)c2cccc3cccc(c32)C1=O	ZINC000013125705	132345412	/nfs/dbraw/zinc/34/54/12/132345412.db2.gz	ODDDRHGWVCSEAH-ATVHPVEESA-N	-1	0	426.388	2.107	50	10		IECARM
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNNC(=S)Nc2ccccc2)C1=O	ZINC000013512643	132349068	/nfs/dbraw/zinc/34/90/68/132349068.db2.gz	ISFMFSIZKCSPDI-WYMLVPIESA-N	-1	0	425.470	2.043	50	10		IECARM
CN1C(=O)[N-]C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)C1=O	ZINC000009190213	536322398	/nfs/dbraw/zinc/32/23/98/536322398.db2.gz	USEGVHHSRHQWHC-NBVRZTHBSA-N	-1	0	435.440	2.013	50	10		IECARM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000002828454	555831387	/nfs/dbraw/zinc/83/13/87/555831387.db2.gz	PUYPSJGNZXYZCP-UHFFFAOYSA-N	-1	0	440.368	2.211	50	10		IECARM
CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CSC[C@H]3C(=O)[O-])C2=O)cc1	ZINC000015746448	556548226	/nfs/dbraw/zinc/54/82/26/556548226.db2.gz	OXXLOARAEJEBDF-GRFABLRMSA-N	-1	0	438.552	2.273	50	10		IECARM
CC(=O)N(C)C1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2O)CC1	ZINC000072311887	556592685	/nfs/dbraw/zinc/59/26/85/556592685.db2.gz	YJSKVNHDAULBAA-UHFFFAOYSA-N	-1	0	437.543	2.337	50	10		IECARM
CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cc(F)ccc2F)N2CC[NH+](C)CC2)cc1	ZINC000023080607	556997849	/nfs/dbraw/zinc/99/78/49/556997849.db2.gz	JCUCGDAKMJLVAD-HXUWFJFHSA-N	-1	0	438.544	2.298	50	10		IECARM
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)c1	ZINC000101171332	557260229	/nfs/dbraw/zinc/26/02/29/557260229.db2.gz	NFOGWLCFLNBYDF-GHRIWEEISA-N	-1	0	434.452	2.484	50	10		IECARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1	ZINC000101764098	557297879	/nfs/dbraw/zinc/29/78/79/557297879.db2.gz	NTHQWKGUVVWIKN-HXUWFJFHSA-N	-1	0	447.495	2.054	50	10		IECARM
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=CNc1ccc(N2CCOCC2)cc1	ZINC000104801235	557462275	/nfs/dbraw/zinc/46/22/75/557462275.db2.gz	CWPOAFZREJLIBY-SSZFMOIBSA-N	-1	0	426.473	2.406	50	10		IECARM
COc1ccc(-c2coc3c(ccc([O-])c3CN3CCN(CCO)CC3)c2=O)cc1OC	ZINC000020392112	569363359	/nfs/dbraw/zinc/36/33/59/569363359.db2.gz	LAUFHWLQOPMOFX-UHFFFAOYSA-N	-1	0	440.496	2.293	50	10	biogenic	IECARM
CCCCN1C(=O)[N-]C(=O)C(=CNc2cccc(-c3nn4c(C)nnc4s3)c2)C1=O	ZINC000009305514	569521282	/nfs/dbraw/zinc/52/12/82/569521282.db2.gz	YUFUYVXVFOSOJM-UVTDQMKNSA-N	-1	0	425.474	2.336	50	10		IECARM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)N4CCOCC4)cc3)C2=O)c1	ZINC000008456931	132282317	/nfs/dbraw/zinc/28/23/17/132282317.db2.gz	BOSRVMHWJCQQFH-RGEXLXHISA-N	-1	0	434.452	2.046	50	10		IECARM
Cn1c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2n(C)c1=O	ZINC000013566770	132350358	/nfs/dbraw/zinc/35/03/58/132350358.db2.gz	ZTNVCZVCEODZNA-UVTDQMKNSA-N	-1	0	425.832	2.109	50	10		IECARM
CN(C)c1ccc([C@H]2C/C(=C3\C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)NN2)cc1	ZINC000013591257	132351303	/nfs/dbraw/zinc/35/13/03/132351303.db2.gz	BSBMFOPVXXQCHL-OTZFSBHDSA-N	-1	0	425.876	2.482	50	10		IECARM
CCOc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000012411358	520621791	/nfs/dbraw/zinc/62/17/91/520621791.db2.gz	SKTOYMYEKXZTGW-NVNXTCNLSA-N	-1	0	446.441	2.153	50	10		IECARM
Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000001069305	525083279	/nfs/dbraw/zinc/08/32/79/525083279.db2.gz	KTQHFBPWBNYAKC-WOJGMQOQSA-N	-1	0	435.436	2.227	50	10		IECARM
CCOC(=O)COc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000000874145	535699357	/nfs/dbraw/zinc/69/93/57/535699357.db2.gz	IJSOLHISSQDLQG-DHDCSXOGSA-N	-1	0	438.392	2.024	50	10		IECARM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O	ZINC000013739217	556298124	/nfs/dbraw/zinc/29/81/24/556298124.db2.gz	WNXOGZWHPGJZBX-MLJKTZRHSA-N	-1	0	435.552	2.275	50	10		IECARM
CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CSC[C@@H]3C(=O)[O-])C2=O)cc1	ZINC000015746447	556548153	/nfs/dbraw/zinc/54/81/53/556548153.db2.gz	OXXLOARAEJEBDF-CRMJKIRDSA-N	-1	0	438.552	2.273	50	10		IECARM
CN(C)S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1	ZINC000038177519	557563113	/nfs/dbraw/zinc/56/31/13/557563113.db2.gz	GAXRUZUIUFEYNU-WJDWOHSUSA-N	-1	0	448.888	2.169	50	10		IECARM
O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	ZINC000245246866	568913443	/nfs/dbraw/zinc/91/34/43/568913443.db2.gz	PYSMFJVJBSZTJA-QKPAOTATSA-N	-1	0	431.242	2.058	50	10		IECARM
Cc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)C(F)(F)F)cc2)cc1C(N)=O	ZINC000170617695	569146923	/nfs/dbraw/zinc/14/69/23/569146923.db2.gz	UGMLIQCDKXUCQL-UHFFFAOYSA-N	-1	0	437.421	2.156	50	10		IECARM
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(NCC(C)C)nc12	ZINC000002253016	569215076	/nfs/dbraw/zinc/21/50/76/569215076.db2.gz	BXUZQSVXYQYYKK-QPEQYQDCSA-N	-1	0	432.527	2.357	50	10		IECARM
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNCc3ccc(F)cc3)C2=O)cc1OC	ZINC000002424369	569302335	/nfs/dbraw/zinc/30/23/35/569302335.db2.gz	BJADOGRPLZGZML-GHRIWEEISA-N	-1	0	427.432	2.138	50	10		IECARM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)c(F)c3)C2=O)cc1	ZINC000002144365	132248318	/nfs/dbraw/zinc/24/83/18/132248318.db2.gz	HLGAQXJPFTVXQZ-SFQUDFHCSA-N	-1	0	425.416	2.337	50	10		IECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000002399123	132253717	/nfs/dbraw/zinc/25/37/17/132253717.db2.gz	LUDWYMXAAHUFIT-XEYRCQSKSA-N	-1	0	432.436	2.009	50	10		IECARM
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(N3CCCCC3)nc12	ZINC000033162111	525455834	/nfs/dbraw/zinc/45/58/34/525455834.db2.gz	NSYASAUYLKOOJT-GXDHUFHOSA-N	-1	0	444.538	2.279	50	10		IECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000002399125	536694011	/nfs/dbraw/zinc/69/40/11/536694011.db2.gz	LUDWYMXAAHUFIT-UMEYKSNOSA-N	-1	0	432.436	2.009	50	10		IECARM
Cn1c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Br)cc4)C3=O)cc2n(C)c1=O	ZINC000000623492	555511402	/nfs/dbraw/zinc/51/14/02/555511402.db2.gz	GSDPBNWKMRPZRT-ZROIWOOFSA-N	-1	0	427.258	2.101	50	10		IECARM
Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)cc1[N+](=O)[O-]	ZINC000002959522	555867309	/nfs/dbraw/zinc/86/73/09/555867309.db2.gz	BTDACGQMDNUFMS-UHFFFAOYSA-N	-1	0	431.382	2.261	50	10		IECARM
COc1cccc(C=C2C(=O)NC(=S)N(C)C2=O)c1OCc1cccc(C(=O)[O-])c1	ZINC000008722228	556203425	/nfs/dbraw/zinc/20/34/25/556203425.db2.gz	PDJNYKVQBIKSFE-XNTDXEJSSA-N	-1	0	426.450	2.229	50	10		IECARM
Cc1c(NC=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100792614	556673252	/nfs/dbraw/zinc/67/32/52/556673252.db2.gz	DRQRBFOUKVMRKM-QGOAFFKASA-N	-1	0	431.452	2.059	50	10		IECARM
NC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21	ZINC000220968075	557312803	/nfs/dbraw/zinc/31/28/03/557312803.db2.gz	OWASYIVAGSURQJ-CXUHLZMHSA-N	-1	0	436.855	2.442	50	10		IECARM
CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C2\c3ccccc3N(C(C)=O)C2=O)SC1=S	ZINC000001867947	568916970	/nfs/dbraw/zinc/91/69/70/568916970.db2.gz	QACCSUTVUDNJEX-HUTFPVNGSA-N	-1	0	436.536	2.357	50	10		IECARM
NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccc[nH]2)c1	ZINC000089780767	569162914	/nfs/dbraw/zinc/16/29/14/569162914.db2.gz	BCZZDGOTDNGMBV-UHFFFAOYSA-N	-1	0	439.902	2.347	50	10		IECARM
O=C([O-])CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S	ZINC000002319804	569273611	/nfs/dbraw/zinc/27/36/11/569273611.db2.gz	PINJUEZXLSJKEQ-OWBHPGMISA-N	-1	0	444.538	2.361	50	10		IECARM
COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCC[C@H]3C(=O)[O-])C2=O)cc1	ZINC000008765612	569474766	/nfs/dbraw/zinc/47/47/66/569474766.db2.gz	YXTKCVVGZNQLPQ-XFNCEPBJSA-N	-1	0	448.522	2.140	50	10		IECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O	ZINC000002245297	536694562	/nfs/dbraw/zinc/69/45/62/536694562.db2.gz	ZUPYAIJZYJKEEH-UMEYKSNOSA-N	-1	0	446.463	2.317	50	10		IECARM
C[C@@H]1CCCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc4nonc43)cc2)C1	ZINC000013949124	556344104	/nfs/dbraw/zinc/34/41/04/556344104.db2.gz	LDUHRRFDKHQLMS-CYBMUJFWSA-N	-1	0	436.515	2.444	50	10		IECARM
COc1ccccc1N1C(=O)C(=CNc2ccccc2N2CCOCC2)C(=O)[N-]C1=S	ZINC000017251261	557043139	/nfs/dbraw/zinc/04/31/39/557043139.db2.gz	QWUNISDVQDLPKH-CCEZHUSRSA-N	-1	0	438.509	2.276	50	10		IECARM
CSCC[C@@H](NC=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O)C(=O)OC(C)(C)C	ZINC000001858766	562925050	/nfs/dbraw/zinc/92/50/50/562925050.db2.gz	RPZKWILODOJCSM-ATGUSINASA-N	-1	0	437.493	2.345	50	10		IECARM
NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)o2)cc1	ZINC000195761009	569205551	/nfs/dbraw/zinc/20/55/51/569205551.db2.gz	HOEAZBRHGAEOSQ-ATVHPVEESA-N	-1	0	437.433	2.260	50	10		IECARM
Cn1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cn1	ZINC000096220913	569386774	/nfs/dbraw/zinc/38/67/74/569386774.db2.gz	HZBVFOJFOUNIPO-NSHDSACASA-N	-1	0	436.376	2.457	50	10	biogenic	IECARM
O=C1NC(=O)c2cc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21	ZINC000008835919	569477989	/nfs/dbraw/zinc/47/79/89/569477989.db2.gz	POVFWFAGGUSENJ-UHFFFAOYSA-N	-1	0	432.413	2.146	50	10		IECARM
COc1ccccc1N1C(=O)/C(=C/NN2CCCC[C@H]2c2cccnc2)C(=O)[N-]C1=S	ZINC000004620599	132272637	/nfs/dbraw/zinc/27/26/37/132272637.db2.gz	HJMARDKJRNRNCR-ZQHZRZASSA-N	-1	0	437.525	2.454	50	10		IECARM
COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)c2ccccc21	ZINC000009311797	132313470	/nfs/dbraw/zinc/31/34/70/132313470.db2.gz	KIMJYSXULFQDAT-WQRHYEAKSA-N	-1	0	433.420	2.489	50	10		IECARM
COC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC	ZINC000009310974	556279243	/nfs/dbraw/zinc/27/92/43/556279243.db2.gz	QTWARIQGBPTFHM-XNTDXEJSSA-N	-1	0	426.450	2.078	50	10		IECARM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1	ZINC000016974155	556651835	/nfs/dbraw/zinc/65/18/35/556651835.db2.gz	JWHDXWKVCXSULB-QGOAFFKASA-N	-1	0	447.451	2.072	50	10		IECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O	ZINC000100757693	556665915	/nfs/dbraw/zinc/66/59/15/556665915.db2.gz	VCAZERSLRQBALC-MTGKDYNDSA-N	-1	0	446.463	2.004	50	10	biogenic	IECARM
COc1cccc(Oc2coc3c(ccc([O-])c3CN3CCN(CCO)CC3)c2=O)c1	ZINC000019371191	556748338	/nfs/dbraw/zinc/74/83/38/556748338.db2.gz	ZUPGQWRPDMTWDN-UHFFFAOYSA-N	-1	0	426.469	2.409	50	10		IECARM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)c(OC)c3)C2=O)cc1	ZINC000000671052	557132927	/nfs/dbraw/zinc/13/29/27/557132927.db2.gz	PYKUJWKOTDMNRI-OQLLNIDSSA-N	-1	0	425.397	2.075	50	10		IECARM
Cc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)nc(C)n1	ZINC000100937615	557279086	/nfs/dbraw/zinc/27/90/86/557279086.db2.gz	YQYLDIRLWXQXSH-UHFFFAOYSA-N	-1	0	432.458	2.026	50	10		IECARM
O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNNc1c(F)c(F)c(F)c(F)c1F	ZINC000008926241	562966120	/nfs/dbraw/zinc/96/61/20/562966120.db2.gz	LWPANUJHQKOPGA-TWGQIWQCSA-N	-1	0	426.301	2.461	50	10		IECARM
Cc1ccc(N2[N-]C(=O)/C(=C\c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1C	ZINC000032099397	568780568	/nfs/dbraw/zinc/78/05/68/568780568.db2.gz	SWDUJXJXLHWATK-DEDYPNTBSA-N	-1	0	436.493	2.203	50	10		IECARM
CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1O[C@H](C)C(=O)N(C)C	ZINC000013351935	569155277	/nfs/dbraw/zinc/15/52/77/569155277.db2.gz	LBXYSGMJWQKYDN-PDICVPPASA-N	-1	0	438.527	2.227	50	10		IECARM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OCC(N)=O)c3)C2=O)cc1	ZINC000001007256	524393263	/nfs/dbraw/zinc/39/32/63/524393263.db2.gz	WXYPQRRPYOAXLH-OQLLNIDSSA-N	-1	0	425.397	2.075	50	10		IECARM
O=C([O-])[C@H]1CCCCN1C(=O)CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S	ZINC000033582927	526318691	/nfs/dbraw/zinc/31/86/91/526318691.db2.gz	ACSYYOFLXJNDKI-PWDRSIHYSA-N	-1	0	434.495	2.082	50	10		IECARM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(N)=O	ZINC000002989356	535659081	/nfs/dbraw/zinc/65/90/81/535659081.db2.gz	WYACTEYVRNJGBE-OQLLNIDSSA-N	-1	0	443.843	2.269	50	10		IECARM
COc1ccc(N2CCN(C(=O)CCC3=Nc4ccccc4S(=O)(=O)[N-]3)CC2)cc1	ZINC000009529599	536677841	/nfs/dbraw/zinc/67/78/41/536677841.db2.gz	GMWVCTYKOBMSDL-UHFFFAOYSA-N	-1	0	428.514	2.146	50	10		IECARM
COc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)cc1	ZINC000004456449	556299638	/nfs/dbraw/zinc/29/96/38/556299638.db2.gz	GTCHKNLDSWPQIC-WJDWOHSUSA-N	-1	0	426.425	2.383	50	10		IECARM
O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNNc1c(F)c(F)c(F)c(F)c1F	ZINC000013570859	556522238	/nfs/dbraw/zinc/52/22/38/556522238.db2.gz	LWPANUJHQKOPGA-RMKNXTFCSA-N	-1	0	426.301	2.461	50	10		IECARM
Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1	ZINC000016733742	556632500	/nfs/dbraw/zinc/63/25/00/556632500.db2.gz	BMNAYDWQTJYEDZ-ZROIWOOFSA-N	-1	0	444.538	2.279	50	10		IECARM
Cc1c(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100789478	556673063	/nfs/dbraw/zinc/67/30/63/556673063.db2.gz	GTXPDVJJPIYSSW-GHRIWEEISA-N	-1	0	433.493	2.228	50	10		IECARM
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)o2)cc1	ZINC000013739587	556723661	/nfs/dbraw/zinc/72/36/61/556723661.db2.gz	GTVFZNHKGILTIR-ZROIWOOFSA-N	-1	0	438.508	2.270	50	10		IECARM
CN(C)c1ccc([C@H](CNS(=O)(=O)c2cc(F)ccc2F)N2CC[NH+](C)CC2)cc1	ZINC000023080608	556997867	/nfs/dbraw/zinc/99/78/67/556997867.db2.gz	JCUCGDAKMJLVAD-FQEVSTJZSA-N	-1	0	438.544	2.298	50	10		IECARM
COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NCc1cc([N+](=O)[O-])ccc1[O-]	ZINC000025222699	557200032	/nfs/dbraw/zinc/20/00/32/557200032.db2.gz	ARYXHTNANDLVLY-UHFFFAOYSA-N	-1	0	436.852	2.149	50	10		IECARM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)N4CCOCC4)cc3)C2=O)c1	ZINC000103790293	557441683	/nfs/dbraw/zinc/44/16/83/557441683.db2.gz	BOSRVMHWJCQQFH-XMHGGMMESA-N	-1	0	434.452	2.046	50	10		IECARM
O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000245246868	568913425	/nfs/dbraw/zinc/91/34/25/568913425.db2.gz	PYSMFJVJBSZTJA-ZJIFWQFVSA-N	-1	0	431.242	2.058	50	10		IECARM
CCn1cc(C)c(C(=O)[O-])c1CC(=O)NCCN1CCN(c2ccc(OC)cc2)CC1	ZINC000064980707	569078177	/nfs/dbraw/zinc/07/81/77/569078177.db2.gz	QIJLDNBJLUHQMV-UHFFFAOYSA-N	-1	0	428.533	2.004	50	10		IECARM
CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=N)S1	ZINC000020207580	569355935	/nfs/dbraw/zinc/35/59/35/569355935.db2.gz	WGBQLYKXLJISIJ-KBVRANJKSA-N	-1	0	444.450	2.266	50	10		IECARM
CN(C)S(=O)(=O)N1CCN(Cc2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)CC1	ZINC000095473162	569372373	/nfs/dbraw/zinc/37/23/73/569372373.db2.gz	YLWMXGAONCASPE-UHFFFAOYSA-N	-1	0	443.525	2.090	50	10	biogenic	IECARM
Cn1nccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21	ZINC000096222386	569387182	/nfs/dbraw/zinc/38/71/82/569387182.db2.gz	KGMLZRKEPRAIQE-SNVBAGLBSA-N	-1	0	436.376	2.457	50	10	biogenic	IECARM
O=C([O-])CCCN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCCO4)SC1=S	ZINC000009420467	569532680	/nfs/dbraw/zinc/53/26/80/569532680.db2.gz	VDNPJFMAMKZCAS-OVCLIPMQSA-N	-1	0	432.479	2.365	50	10		IECARM
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)c1	ZINC000009334923	132313844	/nfs/dbraw/zinc/31/38/44/132313844.db2.gz	MAYIYURNZKLIGC-QPEQYQDCSA-N	-1	0	428.397	2.093	50	10		IECARM
COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])C(=O)[N-]C2=S)cc1	ZINC000009934517	536656429	/nfs/dbraw/zinc/65/64/29/536656429.db2.gz	XGRLDBVVCZMNSH-ZSOIEALJSA-N	-1	0	443.437	2.452	50	10		IECARM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=CC3C(=O)OC(C)(C)OC3=O)cc2)n1	ZINC000010121081	555691478	/nfs/dbraw/zinc/69/14/78/555691478.db2.gz	BNQGKIDGZZOFHG-UHFFFAOYSA-N	-1	0	432.458	2.026	50	10		IECARM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1	ZINC000100773059	556668865	/nfs/dbraw/zinc/66/88/65/556668865.db2.gz	NIMSXQAZHIZCMW-AQTBWJFISA-N	-1	0	447.451	2.072	50	10		IECARM
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C(O)c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000019863650	556934173	/nfs/dbraw/zinc/93/41/73/556934173.db2.gz	KINCSDVYYXRSBG-VBQJREDUSA-N	-1	0	425.319	2.404	50	10		IECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O	ZINC000020291265	557005747	/nfs/dbraw/zinc/00/57/47/557005747.db2.gz	ITNHLBODJVTRMS-ITICKHJUSA-N	-1	0	446.463	2.317	50	10		IECARM
COc1ccc(Oc2coc3c(ccc([O-])c3CN3CCN(CCO)CC3)c2=O)cc1	ZINC000020440591	557016917	/nfs/dbraw/zinc/01/69/17/557016917.db2.gz	ZOAKESXAYMVMRU-UHFFFAOYSA-N	-1	0	426.469	2.409	50	10		IECARM
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C(O)c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000170620751	557217225	/nfs/dbraw/zinc/21/72/25/557217225.db2.gz	KINCSDVYYXRSBG-CPUCHLNUSA-N	-1	0	425.319	2.404	50	10		IECARM
COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(S(N)(=O)=O)cc1	ZINC000100423669	557260461	/nfs/dbraw/zinc/26/04/61/557260461.db2.gz	OUAQROXQXWFKTR-UNOMPAQXSA-N	-1	0	446.460	2.125	50	10		IECARM
C[C@@H](C(=O)[O-])N1C(=O)/C(=C2\c3cc(Br)ccc3N(C)C2=O)SC1=S	ZINC000001281999	568776297	/nfs/dbraw/zinc/77/62/97/568776297.db2.gz	GFPBSQIOWVDDIN-SRMXZIQESA-N	-1	0	427.301	2.470	50	10		IECARM
COc1cc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)cc(OC)c1	ZINC000015732628	568815696	/nfs/dbraw/zinc/81/56/96/568815696.db2.gz	BARUCSUEFQOVAS-UHFFFAOYSA-N	-1	0	427.442	2.426	50	10		IECARM
CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1O[C@@H](C)C(=O)N(C)C	ZINC000013351932	569155237	/nfs/dbraw/zinc/15/52/37/569155237.db2.gz	LBXYSGMJWQKYDN-GPILYODUSA-N	-1	0	438.527	2.227	50	10		IECARM
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=N)N21	ZINC000020205716	569355919	/nfs/dbraw/zinc/35/59/19/569355919.db2.gz	RCJBYHOINCVLAD-GHZHVEGCSA-N	-1	0	444.450	2.266	50	10		IECARM
Cn1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cn1	ZINC000096220915	569386759	/nfs/dbraw/zinc/38/67/59/569386759.db2.gz	HZBVFOJFOUNIPO-LLVKDONJSA-N	-1	0	436.376	2.457	50	10	biogenic	IECARM
COc1ccc(N2CCN(C(=O)c3snc4c3nc([O-])n(C(C)C)c4=O)CC2)cc1	ZINC000096396693	569399136	/nfs/dbraw/zinc/39/91/36/569399136.db2.gz	YZSDSFDBNSZKPE-UHFFFAOYSA-N	-1	0	429.502	2.111	50	10		IECARM
COc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3c(OC)cc(OC)cc3OC)C2=O)cc1	ZINC000009335068	569523297	/nfs/dbraw/zinc/52/32/97/569523297.db2.gz	SLWZMPLZQLMMAS-BOPFTXTBSA-N	-1	0	426.425	2.383	50	10		IECARM
COC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000001201628	132239367	/nfs/dbraw/zinc/23/93/67/132239367.db2.gz	DWMQAATYLIYUGN-MHWRWJLKSA-N	-1	0	440.408	2.126	50	10		IECARM
COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(OC)c1OC	ZINC000013810140	132354766	/nfs/dbraw/zinc/35/47/66/132354766.db2.gz	DRSHVVOKSYVRQD-JYRVWZFOSA-N	-1	0	426.381	2.312	50	10		IECARM
CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC	ZINC000009295822	535689307	/nfs/dbraw/zinc/68/93/07/535689307.db2.gz	UMLNZOUMNDHTSO-LFIBNONCSA-N	-1	0	440.477	2.468	50	10		IECARM
CN1C(=O)/C(=C2/SC(=S)N(CCC(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000001779506	555714644	/nfs/dbraw/zinc/71/46/44/555714644.db2.gz	OWIVPRYNKSELGM-VAWYXSNFSA-N	-1	0	427.301	2.472	50	10		IECARM
COc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1	ZINC000004456446	556299738	/nfs/dbraw/zinc/29/97/38/556299738.db2.gz	HAQFQRXFUKCAFR-SXGWCWSVSA-N	-1	0	426.425	2.383	50	10		IECARM
Cn1c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Br)c4)C3=O)cc2n(C)c1=O	ZINC000016363871	556603453	/nfs/dbraw/zinc/60/34/53/556603453.db2.gz	UWLYKGOXCGRZBC-ZSOIEALJSA-N	-1	0	427.258	2.101	50	10		IECARM
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(N3CCCCC3)nc12	ZINC000016741592	556635479	/nfs/dbraw/zinc/63/54/79/556635479.db2.gz	NSYASAUYLKOOJT-UVTDQMKNSA-N	-1	0	444.538	2.279	50	10		IECARM
CN(C)c1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2)cc1	ZINC000101763123	557297572	/nfs/dbraw/zinc/29/75/72/557297572.db2.gz	QKXUDWLDALWUCY-MRXNPFEDSA-N	-1	0	425.876	2.390	50	10		IECARM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(=O)c1ccco1	ZINC000001120674	568661288	/nfs/dbraw/zinc/66/12/88/568661288.db2.gz	AHWZCPJDNWSVSY-UHFFFAOYSA-N	-1	0	449.213	2.409	50	10		IECARM
Cc1c2c(cc(=O)n1Cc1ccc3c(c1)OCO3)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000669458777	568780045	/nfs/dbraw/zinc/78/00/45/568780045.db2.gz	UMHKOJCGDNZZQG-UHFFFAOYSA-O	-1	0	433.469	2.241	50	10		IECARM
COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]23)c1O	ZINC000169693113	569076597	/nfs/dbraw/zinc/07/65/97/569076597.db2.gz	PFTNSCOIHWRMNH-JXSLOMFPSA-N	-1	0	430.844	2.348	50	10		IECARM
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)ccc1O	ZINC000013562087	569155660	/nfs/dbraw/zinc/15/56/60/569155660.db2.gz	GNXSNDLGMDCLSZ-JYRVWZFOSA-N	-1	0	436.205	2.467	50	10		IECARM
Cn1nccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21	ZINC000096222384	569387206	/nfs/dbraw/zinc/38/72/06/569387206.db2.gz	KGMLZRKEPRAIQE-JTQLQIEISA-N	-1	0	436.376	2.457	50	10	biogenic	IECARM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O	ZINC000008934335	569487910	/nfs/dbraw/zinc/48/79/10/569487910.db2.gz	WNXOGZWHPGJZBX-GRRFOWRYSA-N	-1	0	435.552	2.275	50	10		IECARM
Cc1ccc(N2[N-]C(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1C	ZINC000008986445	569494850	/nfs/dbraw/zinc/49/48/50/569494850.db2.gz	SWDUJXJXLHWATK-MOSHPQCFSA-N	-1	0	436.493	2.203	50	10		IECARM
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)c1	ZINC000009335035	132313820	/nfs/dbraw/zinc/31/38/20/132313820.db2.gz	VUUXLMLPFJRGLR-RIYZIHGNSA-N	-1	0	442.424	2.396	50	10		IECARM
COc1ccc(OC)c(N2C(=O)[N-]C(=O)/C(=C/c3c(OC)cc(OC)cc3OC)C2=O)c1	ZINC000009334955	132313842	/nfs/dbraw/zinc/31/38/42/132313842.db2.gz	WVJDQSGUPXXIIJ-PTNGSMBKSA-N	-1	0	442.424	2.396	50	10		IECARM
CCN(CCO)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1	ZINC000009465488	132318373	/nfs/dbraw/zinc/31/83/73/132318373.db2.gz	VBARTIJEIMMPCG-QGOAFFKASA-N	-1	0	428.489	2.388	50	10		IECARM
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OC)cc3OC)C2=O)c1	ZINC000013774751	132354574	/nfs/dbraw/zinc/35/45/74/132354574.db2.gz	HUEDMZDGAHYOLB-ZSOIEALJSA-N	-1	0	442.424	2.396	50	10		IECARM
COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21	ZINC000013810105	132354785	/nfs/dbraw/zinc/35/47/85/132354785.db2.gz	QZPHLPLNHVQFKM-PXNMLYILSA-N	-1	0	447.403	2.414	50	10		IECARM
COC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1OC	ZINC000012363852	523219353	/nfs/dbraw/zinc/21/93/53/523219353.db2.gz	WKQUWUXWNVLDHX-MHWRWJLKSA-N	-1	0	440.477	2.387	50	10		IECARM
COC(=O)COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC	ZINC000012363826	523219831	/nfs/dbraw/zinc/21/98/31/523219831.db2.gz	FIJVTSUHJWXYJM-LCYFTJDESA-N	-1	0	444.440	2.217	50	10		IECARM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CN[C@H](CO)Cc1ccccc1	ZINC000020623332	527048128	/nfs/dbraw/zinc/04/81/28/527048128.db2.gz	AGQQNWVLAIOJAU-ZCQLHAAUSA-N	-1	0	444.285	2.109	50	10		IECARM
COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C(=O)NC1=S	ZINC000002126821	555745938	/nfs/dbraw/zinc/74/59/38/555745938.db2.gz	JKHQNIAUCRTAJR-GZTJUZNOSA-N	-1	0	427.482	2.065	50	10		IECARM
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000036083123	556592641	/nfs/dbraw/zinc/59/26/41/556592641.db2.gz	KINCSDVYYXRSBG-CKEIUWERSA-N	-1	0	425.319	2.404	50	10		IECARM
NS(=O)(=O)c1ccc(-n2cccc2/C=C2\C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000000670160	557132885	/nfs/dbraw/zinc/13/28/85/557132885.db2.gz	CXKBPGWCRBSGOF-LDADJPATSA-N	-1	0	442.884	2.240	50	10		IECARM
Nc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c1	ZINC000018177778	557245943	/nfs/dbraw/zinc/24/59/43/557245943.db2.gz	DVZNZYJKXBMJQO-NTEUORMPSA-N	-1	0	448.220	2.452	50	10		IECARM
O=C([O-])[C@@H]1CCCCN1C(=O)CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S	ZINC000033582923	557413961	/nfs/dbraw/zinc/41/39/61/557413961.db2.gz	ACSYYOFLXJNDKI-IYVNWDGISA-N	-1	0	434.495	2.082	50	10		IECARM
C[C@H](C(=O)[O-])N1C(=O)/C(=C2\c3cc(Br)ccc3N(C)C2=O)SC1=S	ZINC000001282001	568776299	/nfs/dbraw/zinc/77/62/99/568776299.db2.gz	GFPBSQIOWVDDIN-GQCZFKNTSA-N	-1	0	427.301	2.470	50	10		IECARM
O=C1NCCc2ccc(S(=O)(=O)Nc3ccc([N-]S(=O)(=O)C(F)(F)F)cc3)cc21	ZINC000170610504	569144998	/nfs/dbraw/zinc/14/49/98/569144998.db2.gz	GZONGSCIOPVEFN-UHFFFAOYSA-N	-1	0	449.432	2.035	50	10		IECARM
CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@H](c2ccccc2O)C1	ZINC000009060559	569499500	/nfs/dbraw/zinc/49/95/00/569499500.db2.gz	BTBAKNAPNFSDIG-KRWDZBQOSA-N	-1	0	431.470	2.306	50	10		IECARM
CCN(CCO)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)cc3OC)C2=O)cc1	ZINC000008926042	132298225	/nfs/dbraw/zinc/29/82/25/132298225.db2.gz	MAFHLEFYCKEWQO-UYRXBGFRSA-N	-1	0	439.468	2.189	50	10		IECARM
Cc1c(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000009436143	132317708	/nfs/dbraw/zinc/31/77/08/132317708.db2.gz	IGXLUDREIJMUEK-QINSGFPZSA-N	-1	0	435.415	2.202	50	10		IECARM
CCN1C(=O)[N-]C(=O)/C(=C\c2cn(CC(=O)NCc3ccccc3)c3ccccc23)C1=O	ZINC000000665186	555528014	/nfs/dbraw/zinc/52/80/14/555528014.db2.gz	DYNZTTQSQCLXMC-XDHOZWIPSA-N	-1	0	430.464	2.439	50	10		IECARM
Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cccc(I)c1	ZINC000001113754	555633268	/nfs/dbraw/zinc/63/32/68/555633268.db2.gz	KMKNTDFFXNCOSV-UHFFFAOYSA-N	-1	0	435.221	2.448	50	10		IECARM
NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000017167136	556671207	/nfs/dbraw/zinc/67/12/07/556671207.db2.gz	CXKBPGWCRBSGOF-PDGQHHTCSA-N	-1	0	442.884	2.240	50	10		IECARM
CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=O)N(CCCCCCNC(N)=O)C2=O)cc1	ZINC000004733291	557050847	/nfs/dbraw/zinc/05/08/47/557050847.db2.gz	INBMMJDYSREKKW-SDXDJHTJSA-N	-1	0	429.521	2.223	50	10		IECARM
CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C2\c3ccccc3N(C(C)=O)C2=O)SC1=S	ZINC000001867945	568917119	/nfs/dbraw/zinc/91/71/19/568917119.db2.gz	QACCSUTVUDNJEX-JOLOJFPGSA-N	-1	0	436.536	2.357	50	10		IECARM
CCCc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCN(S(=O)(=O)N(C)C)CC1	ZINC000079485448	569330990	/nfs/dbraw/zinc/33/09/90/569330990.db2.gz	XIUIFXSQZOWNSR-UHFFFAOYSA-N	-1	0	443.953	2.029	50	10		IECARM
CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3ccccc3O)C2)c1	ZINC000009060574	569499443	/nfs/dbraw/zinc/49/94/43/569499443.db2.gz	UYTHPRFHYKIFKX-QGZVFWFLSA-N	-1	0	431.470	2.306	50	10		IECARM
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)c1	ZINC000002434440	132254321	/nfs/dbraw/zinc/25/43/21/132254321.db2.gz	NFOGWLCFLNBYDF-LGMDPLHJSA-N	-1	0	434.452	2.484	50	10		IECARM
O=C(c1ccco1)N1CCN(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)CC1	ZINC000008452785	132282407	/nfs/dbraw/zinc/28/24/07/132282407.db2.gz	SPOFXIYIXFIGFA-NTCAYCPXSA-N	-1	0	444.900	2.023	50	10		IECARM
O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)[N-]C(=O)NC2=O)CC1	ZINC000008892436	132297005	/nfs/dbraw/zinc/29/70/05/132297005.db2.gz	UQEYVMSCPKMOAZ-UHFFFAOYSA-N	-1	0	449.423	2.147	50	10		IECARM
COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)c1	ZINC000021537475	524852275	/nfs/dbraw/zinc/85/22/75/524852275.db2.gz	AZXCMRFTZLNBDW-UHFFFAOYSA-N	-1	0	427.442	2.426	50	10		IECARM
Cn1c2ccc(/C=C3\C(=O)[N-]N(c4ccc(Br)cc4)C3=O)cc2n(C)c1=O	ZINC000033330506	527097318	/nfs/dbraw/zinc/09/73/18/527097318.db2.gz	GSDPBNWKMRPZRT-NTEUORMPSA-N	-1	0	427.258	2.101	50	10		IECARM
C[C@H]1CCCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc4nonc43)cc2)C1	ZINC000013949125	556344213	/nfs/dbraw/zinc/34/42/13/556344213.db2.gz	LDUHRRFDKHQLMS-ZDUSSCGKSA-N	-1	0	436.515	2.444	50	10		IECARM
O=C(COc1ccc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc1)N1CCOCC1	ZINC000016398896	556605021	/nfs/dbraw/zinc/60/50/21/556605021.db2.gz	WRMRWOOFRXVBDM-UNOMPAQXSA-N	-1	0	441.871	2.039	50	10		IECARM
CN(C)c1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2)cc1	ZINC000101763119	557297396	/nfs/dbraw/zinc/29/73/96/557297396.db2.gz	QKXUDWLDALWUCY-INIZCTEOSA-N	-1	0	425.876	2.390	50	10		IECARM
CCCCOC[C@@](CO)(NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O)OCCCC	ZINC000102505699	557339674	/nfs/dbraw/zinc/33/96/74/557339674.db2.gz	YGEQVLJUCTWZKT-JIDPPIHHSA-N	-1	0	433.505	2.065	50	10		IECARM
Cc1ccc2nc(NCC(C)C)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1	ZINC000001892612	568917757	/nfs/dbraw/zinc/91/77/57/568917757.db2.gz	VNGCRACKZBMWLY-MLPAPPSSSA-N	-1	0	432.527	2.357	50	10		IECARM
O=c1c2ccc([O-])c(CN3CCN(CCO)CC3)c2occ1-c1ccc2c(c1)OCCO2	ZINC000020437791	569365554	/nfs/dbraw/zinc/36/55/54/569365554.db2.gz	NWYIWZZMLOQAAD-UHFFFAOYSA-N	-1	0	438.480	2.047	50	10		IECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000002265139	132250593	/nfs/dbraw/zinc/25/05/93/132250593.db2.gz	LSCAKHQFRHAKJG-ITICKHJUSA-N	-1	0	446.463	2.317	50	10		IECARM
Cc1ccc2nc(NCC(C)C)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1	ZINC000033162118	526253946	/nfs/dbraw/zinc/25/39/46/526253946.db2.gz	VNGCRACKZBMWLY-AWNIVKPZSA-N	-1	0	432.527	2.357	50	10		IECARM
COc1ccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])c(OC)cc3OC)C(=O)[N-]C2=S)cc1	ZINC000006645207	536658285	/nfs/dbraw/zinc/65/82/85/536658285.db2.gz	OBPLTFWUKXEKNJ-ZSOIEALJSA-N	-1	0	443.437	2.452	50	10		IECARM
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1O	ZINC000013562084	556517913	/nfs/dbraw/zinc/51/79/13/556517913.db2.gz	KAEMEHJBNLPEHH-GHXNOFRVSA-N	-1	0	436.205	2.467	50	10		IECARM
CN1C(=O)/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000013570533	556521991	/nfs/dbraw/zinc/52/19/91/556521991.db2.gz	OWIVPRYNKSELGM-QXMHVHEDSA-N	-1	0	427.301	2.472	50	10		IECARM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(Br)c(Br)c1O	ZINC000016688137	556626048	/nfs/dbraw/zinc/62/60/48/556626048.db2.gz	AIHHPFXIXVZOMU-UHFFFAOYSA-N	-1	0	434.040	2.065	50	10		IECARM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O	ZINC000100791965	556673022	/nfs/dbraw/zinc/67/30/22/556673022.db2.gz	HIBAKJOXTUZBMX-SSZFMOIBSA-N	-1	0	447.451	2.072	50	10		IECARM
Cc1c(NC=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100791425	556673108	/nfs/dbraw/zinc/67/31/08/556673108.db2.gz	MHRGYAIQVKTNNL-AQTBWJFISA-N	-1	0	431.452	2.372	50	10		IECARM
Cc1c(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100794083	556674195	/nfs/dbraw/zinc/67/41/95/556674195.db2.gz	IGXLUDREIJMUEK-NTCAYCPXSA-N	-1	0	435.415	2.202	50	10		IECARM
COc1cccc(N2C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C(=O)[N-]C2=S)c1	ZINC000104798813	557461970	/nfs/dbraw/zinc/46/19/70/557461970.db2.gz	VVFFXAUCQUIDNW-RGEXLXHISA-N	-1	0	438.509	2.276	50	10		IECARM
NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)[O-])C3=O)o2)cc1	ZINC000001793569	568908094	/nfs/dbraw/zinc/90/80/94/568908094.db2.gz	GTVFZNHKGILTIR-NTEUORMPSA-N	-1	0	438.508	2.270	50	10		IECARM
COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCC[C@@H]3C(=O)[O-])C2=O)cc1	ZINC000008765611	569474830	/nfs/dbraw/zinc/47/48/30/569474830.db2.gz	YXTKCVVGZNQLPQ-ADVGAGMGSA-N	-1	0	448.522	2.140	50	10		IECARM
CN(C)c1ccc([C@@H]2C/C(=C3\C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)NN2)cc1	ZINC000013591256	132351263	/nfs/dbraw/zinc/35/12/63/132351263.db2.gz	BSBMFOPVXXQCHL-QCPHZMBFSA-N	-1	0	425.876	2.482	50	10		IECARM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)ccc1OCC(=O)OC	ZINC000012868201	520628654	/nfs/dbraw/zinc/62/86/54/520628654.db2.gz	ZZLQBUJJHOGVLX-LFIBNONCSA-N	-1	0	430.457	2.432	50	10		IECARM
COc1cccc(N2C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C(=O)[N-]C2=S)c1	ZINC000001015618	526137566	/nfs/dbraw/zinc/13/75/66/526137566.db2.gz	VVFFXAUCQUIDNW-XMHGGMMESA-N	-1	0	438.509	2.276	50	10		IECARM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(C)=NN(c2ccc(S(N)(=O)=O)cc2)C1=O	ZINC000001184087	555673103	/nfs/dbraw/zinc/67/31/03/555673103.db2.gz	HXMVGFKXBMJJAN-UNOMPAQXSA-N	-1	0	437.481	2.340	50	10		IECARM
O=C([N-]N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1ccccc1[N+](=O)[O-]	ZINC000008765562	556212022	/nfs/dbraw/zinc/21/20/22/556212022.db2.gz	WJKYSTOSAXUSSL-YPKPFQOOSA-N	-1	0	426.435	2.463	50	10		IECARM
CCc1nnc([N-]S(=O)(=O)c2ccc(N=CC3C(=O)OC(C)(C)OC3=O)cc2)s1	ZINC000101268483	557268672	/nfs/dbraw/zinc/26/86/72/557268672.db2.gz	PAAQDHSKKAIRRY-UHFFFAOYSA-N	-1	0	438.487	2.033	50	10		IECARM
CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=O)N(CCCCCCNC(N)=O)C2=O)cc1	ZINC000033886884	557375132	/nfs/dbraw/zinc/37/51/32/557375132.db2.gz	INBMMJDYSREKKW-OBGWFSINSA-N	-1	0	429.521	2.223	50	10		IECARM
CCCCCCN1C(=O)[N-]C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O	ZINC000100463704	557404661	/nfs/dbraw/zinc/40/46/61/557404661.db2.gz	HICDEVOITSXOSY-SAPNQHFASA-N	-1	0	425.489	2.439	50	10		IECARM
NS(=O)(=O)c1ccc(-n2cccc2/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc1	ZINC000006142995	568845422	/nfs/dbraw/zinc/84/54/22/568845422.db2.gz	CDVOVZOQGCBTJN-LDADJPATSA-N	-1	0	442.884	2.240	50	10		IECARM
NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc1	ZINC000016398898	568887952	/nfs/dbraw/zinc/88/79/52/568887952.db2.gz	CDVOVZOQGCBTJN-PDGQHHTCSA-N	-1	0	442.884	2.240	50	10		IECARM
CCOc1ccc(N2C(=O)C(=CNCc3ccc4c(c3)OCO4)C(=O)[N-]C2=S)cc1	ZINC000104189540	568900797	/nfs/dbraw/zinc/90/07/97/568900797.db2.gz	ZWFGNVLPNZYLLX-LFIBNONCSA-N	-1	0	425.466	2.235	50	10		IECARM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCOc1ccc(OC)cc1	ZINC000002977065	569433643	/nfs/dbraw/zinc/43/36/43/569433643.db2.gz	GCOIARVLESNJTP-UHFFFAOYSA-N	-1	0	426.425	2.301	50	10		IECARM
O=C(C[C@H](c1cccnc1)c1c(=O)nc2ccccn2c1[O-])NCCc1ccc(O)c(O)c1	ZINC000230460385	569441636	/nfs/dbraw/zinc/44/16/36/569441636.db2.gz	NHRBWIRBSZEUDR-QGZVFWFLSA-N	-1	0	446.463	2.087	50	10		IECARM
O=C(C[C@@H](c1cccnc1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	ZINC000217703404	569451979	/nfs/dbraw/zinc/45/19/79/569451979.db2.gz	RKBFVKXUNUXSLV-KRWDZBQOSA-N	-1	0	446.463	2.087	50	10	biogenic	IECARM
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=CNc1ccc(N2CCOCC2)cc1	ZINC000000638441	132228143	/nfs/dbraw/zinc/22/81/43/132228143.db2.gz	CWPOAFZREJLIBY-DTQAZKPQSA-N	-1	0	426.473	2.406	50	10		IECARM
CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1	ZINC000002137427	132248273	/nfs/dbraw/zinc/24/82/73/132248273.db2.gz	QKBURAIJQLWWQV-JXAWBTAJSA-N	-1	0	442.497	2.296	50	10		IECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O	ZINC000002245308	132249812	/nfs/dbraw/zinc/24/98/12/132249812.db2.gz	ZUPYAIJZYJKEEH-XEYRCQSKSA-N	-1	0	446.463	2.317	50	10		IECARM
CC(C)Cc1nnc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)s1	ZINC000021537340	519469116	/nfs/dbraw/zinc/46/91/16/519469116.db2.gz	LTXQVFJKSDBMHA-UHFFFAOYSA-N	-1	0	431.503	2.458	50	10		IECARM
CCOC(=O)COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000013424405	535699572	/nfs/dbraw/zinc/69/95/72/535699572.db2.gz	IJSOLHISSQDLQG-OQLLNIDSSA-N	-1	0	438.392	2.024	50	10		IECARM
O=C([O-])CCCN1C(=O)C[C@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O	ZINC000002668707	556120056	/nfs/dbraw/zinc/12/00/56/556120056.db2.gz	JWDPRDBTJQBYAV-BULTYWGYSA-N	-1	0	430.507	2.436	50	10		IECARM
O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2	ZINC000008435020	556173130	/nfs/dbraw/zinc/17/31/30/556173130.db2.gz	UECJMOXJMPKBFB-QPEQYQDCSA-N	-1	0	434.189	2.481	50	10		IECARM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc(OC)c(OC)c(OC)c3)C2=O)cc1	ZINC000016662467	556621221	/nfs/dbraw/zinc/62/12/21/556621221.db2.gz	MPOJMFLKWCCECB-PTNGSMBKSA-N	-1	0	427.413	2.300	50	10		IECARM
COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc(OC)c(OC)c(OC)c3)C2=O)c1	ZINC000016662485	556621242	/nfs/dbraw/zinc/62/12/42/556621242.db2.gz	VQRWQMRGJWSIHM-PTNGSMBKSA-N	-1	0	427.413	2.300	50	10		IECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O	ZINC000020291267	557005672	/nfs/dbraw/zinc/00/56/72/557005672.db2.gz	ITNHLBODJVTRMS-ZPBCLNFZSA-N	-1	0	446.463	2.317	50	10		IECARM
Cc1c(NC=C2C(=O)[N-]C(=O)N(Cc3ccc(F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000101068248	557222228	/nfs/dbraw/zinc/22/22/28/557222228.db2.gz	IWGQCVNAPZVRGO-LDADJPATSA-N	-1	0	449.442	2.198	50	10		IECARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1ccc(N(C)C)cc1	ZINC000101764095	557297854	/nfs/dbraw/zinc/29/78/54/557297854.db2.gz	NTHQWKGUVVWIKN-FQEVSTJZSA-N	-1	0	447.495	2.054	50	10		IECARM
Cc1ccc2nc(N3CCCCC3)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1	ZINC000033162112	557327922	/nfs/dbraw/zinc/32/79/22/557327922.db2.gz	BMNAYDWQTJYEDZ-NTEUORMPSA-N	-1	0	444.538	2.279	50	10		IECARM
CSCC[C@H](NC=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O)C(=O)OC(C)(C)C	ZINC000001858772	562925010	/nfs/dbraw/zinc/92/50/10/562925010.db2.gz	RPZKWILODOJCSM-GOFCXVBSSA-N	-1	0	437.493	2.345	50	10		IECARM
O=C(C[C@H](c1cccnc1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	ZINC000217703317	569451998	/nfs/dbraw/zinc/45/19/98/569451998.db2.gz	RKBFVKXUNUXSLV-QGZVFWFLSA-N	-1	0	446.463	2.087	50	10	biogenic	IECARM
CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccccc3O)C2)c1	ZINC000009060573	569499502	/nfs/dbraw/zinc/49/95/02/569499502.db2.gz	UYTHPRFHYKIFKX-KRWDZBQOSA-N	-1	0	431.470	2.306	50	10		IECARM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCOc1ccccc1OC	ZINC000009762316	569566410	/nfs/dbraw/zinc/56/64/10/569566410.db2.gz	FJOMOERGCVNVGA-UHFFFAOYSA-N	-1	0	426.425	2.301	50	10		IECARM
COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C(=O)[N-]C2=S)c(OC)c1	ZINC000001130591	524382356	/nfs/dbraw/zinc/38/23/56/524382356.db2.gz	KOLVGEIEXBLGDC-NTUHNPAUSA-N	-1	0	444.465	2.258	50	10		IECARM
COc1cccc(N2C(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)[N-]C2=S)c1	ZINC000012371579	526138908	/nfs/dbraw/zinc/13/89/08/526138908.db2.gz	VGZZJVJZTWQBMZ-ACAGNQJTSA-N	-1	0	427.394	2.163	50	10		IECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000002265137	536694582	/nfs/dbraw/zinc/69/45/82/536694582.db2.gz	LSCAKHQFRHAKJG-ZPBCLNFZSA-N	-1	0	446.463	2.317	50	10		IECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O	ZINC000100757695	556665997	/nfs/dbraw/zinc/66/59/97/556665997.db2.gz	VCAZERSLRQBALC-LVSKKATPSA-N	-1	0	446.463	2.004	50	10	biogenic	IECARM
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000019863657	556934145	/nfs/dbraw/zinc/93/41/45/556934145.db2.gz	KINCSDVYYXRSBG-JJRVBVJISA-N	-1	0	425.319	2.404	50	10		IECARM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccc2c(c1)OCO2	ZINC000020290782	557005682	/nfs/dbraw/zinc/00/56/82/557005682.db2.gz	FNGYWPDDCXRDTK-NTEUORMPSA-N	-1	0	444.241	2.434	50	10		IECARM
O=C(c1ccco1)N1CCN(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)CC1	ZINC000000627728	557122397	/nfs/dbraw/zinc/12/23/97/557122397.db2.gz	SPOFXIYIXFIGFA-QINSGFPZSA-N	-1	0	444.900	2.023	50	10		IECARM
Cc1c(NC=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100142650	557242537	/nfs/dbraw/zinc/24/25/37/557242537.db2.gz	DRQRBFOUKVMRKM-AQTBWJFISA-N	-1	0	431.452	2.059	50	10		IECARM
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(NCC(C)C)nc12	ZINC000033162117	557327937	/nfs/dbraw/zinc/32/79/37/557327937.db2.gz	BXUZQSVXYQYYKK-NTUHNPAUSA-N	-1	0	432.527	2.357	50	10		IECARM
CCCCOC[C@](CO)(NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O)OCCCC	ZINC000102505707	557339654	/nfs/dbraw/zinc/33/96/54/557339654.db2.gz	YGEQVLJUCTWZKT-MTPVXSITSA-N	-1	0	433.505	2.065	50	10		IECARM
CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1	ZINC000104218109	557452818	/nfs/dbraw/zinc/45/28/18/557452818.db2.gz	QKBURAIJQLWWQV-NBVRZTHBSA-N	-1	0	442.497	2.296	50	10		IECARM
O=C([O-])CCCCN1C(=O)/C(=C/N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)SC1=S	ZINC000098037938	557839520	/nfs/dbraw/zinc/83/95/20/557839520.db2.gz	DFGQAXWJOJKGKL-XKSMIVTLSA-N	-1	0	433.555	2.224	50	10	biogenic	IECARM
CCc1ccc(N2[N-]C(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1	ZINC000006179582	568853608	/nfs/dbraw/zinc/85/36/08/568853608.db2.gz	PNLZGQWNWBBNPB-ZHZULCJRSA-N	-1	0	436.493	2.149	50	10		IECARM
CC(C)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O	ZINC000002247564	569214660	/nfs/dbraw/zinc/21/46/60/569214660.db2.gz	ZWSWHHHAYIBBFS-LCYFTJDESA-N	-1	0	432.527	2.438	50	10		IECARM
CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@@H](c2ccccc2O)C1	ZINC000009060560	569499491	/nfs/dbraw/zinc/49/94/91/569499491.db2.gz	BTBAKNAPNFSDIG-QGZVFWFLSA-N	-1	0	431.470	2.306	50	10		IECARM
COc1ccccc1N1C(=O)/C(=C/NN2CCCC[C@@H]2c2cccnc2)C(=O)[N-]C1=S	ZINC000009310707	569521798	/nfs/dbraw/zinc/52/17/98/569521798.db2.gz	HJMARDKJRNRNCR-FYPAKXHLSA-N	-1	0	437.525	2.454	50	10		IECARM
O=C([O-])CCCN1C(=O)C[C@@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O	ZINC000009494464	569540918	/nfs/dbraw/zinc/54/09/18/569540918.db2.gz	JWDPRDBTJQBYAV-GVYLJPTLSA-N	-1	0	430.507	2.436	50	10		IECARM