smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1CCN(S(=O)(=O)c2ccc(NN=C3C(=O)[N-]C(=O)NC3=O)cc2)CC1	ZINC000001087137	209299803	/nfs/dbraw/zinc/29/98/03/209299803.db2.gz	MQJINIUZVLQVCC-UHFFFAOYSA-N	-1	0	393.425	0.241	50	30		GCEARM
CNC(=O)c1ccc(NC(=O)C[C@H]2N=C(NN=Cc3ccccc3)N=C2[O-])cc1	ZINC000072401684	521837088	/nfs/dbraw/zinc/83/70/88/521837088.db2.gz	FGFGNHJMWWNKCM-LTNVFZTJSA-N	-1	0	392.419	0.853	50	30		GCEARM
CCOC(=O)c1c(C)c(C(=O)OC)sc1N=Nc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000001788279	570424680	/nfs/dbraw/zinc/42/46/80/570424680.db2.gz	IFOJHWFVKNFQLZ-UHFFFAOYSA-N	-1	0	382.354	0.154	50	30		GCEARM
CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(C(N)=S)c2=O)cc1	ZINC000252460909	570959963	/nfs/dbraw/zinc/95/99/63/570959963.db2.gz	JBZGAVNCUDCXAL-UHFFFAOYSA-N	-1	0	396.498	0.947	50	30		GCEARM
O=C(N=S(=O)([O-])c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCO	ZINC000000640483	570963041	/nfs/dbraw/zinc/96/30/41/570963041.db2.gz	QFHPLRJEVIJOGA-UHFFFAOYSA-N	-1	0	375.362	0.629	50	30		GCEARM
C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)[O-])cc3)n2C)n(C)c1=O	ZINC000002572274	209369113	/nfs/dbraw/zinc/36/91/13/209369113.db2.gz	CDMZOKMMANFJMU-UHFFFAOYSA-N	-1	0	376.394	0.533	50	30	in-vitro	GCEARM
C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)[O-])S1)c1ccc(NS(C)(=O)=O)cc1	ZINC000005909477	206218300	/nfs/dbraw/zinc/21/83/00/206218300.db2.gz	FZSNAAHOLQDIBA-OUZNOSRWSA-N	-1	0	384.439	0.844	50	30		GCEARM
COC(=O)c1[nH]c(C)c(C([O-])=CC(=O)C(=O)NCCN2CCOCC2)c1C	ZINC000004320180	524021653	/nfs/dbraw/zinc/02/16/53/524021653.db2.gz	DAWSCWBOURVCAR-UVTDQMKNSA-N	-1	0	379.413	0.491	50	30		GCEARM
CS(=O)(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1	ZINC000040268166	570561748	/nfs/dbraw/zinc/56/17/48/570561748.db2.gz	OFCGFDUUWUBCFA-MRXNPFEDSA-N	-1	0	392.437	0.773	50	30		GCEARM
O=C1[N-]C(=O)C(=NNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(=O)N1	ZINC000001087138	209300234	/nfs/dbraw/zinc/30/02/34/209300234.db2.gz	VDHSXWZZOCFJML-UHFFFAOYSA-N	-1	0	393.425	0.385	50	30		GCEARM
O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000005322426	527614063	/nfs/dbraw/zinc/61/40/63/527614063.db2.gz	WWSYAGSLCCZIMI-UXCNFHJLSA-N	-1	0	398.462	0.385	50	30		GCEARM
CS(=O)(=O)N1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1	ZINC000040268165	1200307885	/nfs/dbraw/zinc/30/78/85/1200307885.db2.gz	OFCGFDUUWUBCFA-INIZCTEOSA-N	-1	0	392.437	0.773	50	30		GCEARM
CCN(CC)S(=O)(=O)c1cccc(NN=C2C(=O)[N-]C(=S)NC2=O)c1	ZINC000009090350	530981078	/nfs/dbraw/zinc/98/10/78/530981078.db2.gz	ARFRJLRJEUDVMO-UHFFFAOYSA-N	-1	0	383.455	0.016	50	30		GCEARM
CCN1C(=O)C(=NNc2ccc(S(=O)(=O)[O-])cc2)C(=O)N(CC)C1=S	ZINC000001922811	531005471	/nfs/dbraw/zinc/00/54/71/531005471.db2.gz	QRUWLXHMYJMFIR-UHFFFAOYSA-N	-1	0	384.439	0.697	50	30		GCEARM
Cc1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000005325061	209587367	/nfs/dbraw/zinc/58/73/67/209587367.db2.gz	FIGVCOOFOHSRGH-SDGVZRARSA-N	-1	0	398.462	0.698	50	30		GCEARM
O=C([O-])c1ccc(O)c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1	ZINC000004681475	570392458	/nfs/dbraw/zinc/39/24/58/570392458.db2.gz	XAIDAMLDBHWWKN-VCHYOVAHSA-N	-1	0	389.389	0.868	50	30		GCEARM
CC(=O)C[C@@H]1[C@@]2([N+](=O)[O-])CN(CC(=O)[O-])C[C@]1([N+](=O)[O-])C(=O)c1ccccc12	ZINC000008868918	1199233743	/nfs/dbraw/zinc/23/37/43/1199233743.db2.gz	HVIDBGGUKKEKKI-KBRIMQKVSA-N	-1	0	391.336	0.366	50	30		GCEARM
C#COCCOCCOCCOCCOCCOCCOCCC(=O)[O-]	ZINC000083253990	209234814	/nfs/dbraw/zinc/23/48/14/209234814.db2.gz	IMAFNSCBGNDTPX-UHFFFAOYSA-N	-1	0	378.418	0.168	50	30		GCEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000006659824	204188968	/nfs/dbraw/zinc/18/89/68/204188968.db2.gz	ZFWYSPSSMZZVEA-JWSWLZIFSA-N	-1	0	379.419	0.930	50	30		GCEARM
CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(NC(=N)N)c2c1)C(=O)[O-]	ZINC000014960788	204547979	/nfs/dbraw/zinc/54/79/79/204547979.db2.gz	XSDAXWRCPTYNOD-UHFFFAOYSA-N	-1	0	385.833	0.935	50	30		GCEARM
CCS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2c(C#N)cnn2C)c(OC)c1	ZINC000095945727	205507044	/nfs/dbraw/zinc/50/70/44/205507044.db2.gz	CBKYVWZOWDHASM-UHFFFAOYSA-N	-1	0	399.454	0.863	50	30		GCEARM
Cn1c2ncc(S(=O)(=O)[N-]c3ccc(F)cc3C#N)cc2c(=O)[nH]c1=O	ZINC000095466320	211245956	/nfs/dbraw/zinc/24/59/56/211245956.db2.gz	UHEQRZLNHOCFRY-UHFFFAOYSA-N	-1	0	375.341	0.433	50	30		GCEARM
C=CCn1nc(C(=O)[O-])c2c1CC[C@H]([NH+]1CCC3(CC1)C(=O)NCCN3C)C2	ZINC000067649148	570504966	/nfs/dbraw/zinc/50/49/66/570504966.db2.gz	GIYSZTFVLAIMDG-AWEZNQCLSA-N	-1	0	387.484	0.521	50	30		GCEARM
O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000005322422	570558719	/nfs/dbraw/zinc/55/87/19/570558719.db2.gz	WWSYAGSLCCZIMI-FGQLKYCASA-N	-1	0	398.462	0.385	50	30		GCEARM
COC(=O)[C@H](C)[C@@H](C)S(=O)(=O)[N-]C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	ZINC000170598261	570856515	/nfs/dbraw/zinc/85/65/15/570856515.db2.gz	JJIDDJSIDIYTFQ-BXKDBHETSA-N	-1	0	397.453	0.440	50	30		GCEARM
O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	ZINC000006658832	204189463	/nfs/dbraw/zinc/18/94/63/204189463.db2.gz	NEKHEDNFGWJMRP-FUOHODRYSA-N	-1	0	384.435	0.389	50	30		GCEARM
COCCn1nc(C(=O)[N-]S(=O)(=O)Cc2ccc(C#N)cc2)ccc1=O	ZINC000040129874	522143502	/nfs/dbraw/zinc/14/35/02/522143502.db2.gz	TWJQODILPOYPRZ-UHFFFAOYSA-N	-1	0	376.394	0.596	50	30		GCEARM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000012413009	570656577	/nfs/dbraw/zinc/65/65/77/570656577.db2.gz	UBIKEEUVXANHFK-AQTBWJFISA-N	-1	0	394.482	0.701	50	30		GCEARM
O=C([O-])c1cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)ccc1O	ZINC000004705160	570854129	/nfs/dbraw/zinc/85/41/29/570854129.db2.gz	VRVDSRZUPZIXID-VCHYOVAHSA-N	-1	0	389.389	0.868	50	30		GCEARM
C#CCNC(=O)COC(=O)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(C)C	ZINC000015341440	1192706633	/nfs/dbraw/zinc/70/66/33/1192706633.db2.gz	UVLUPJFYMOGGAR-JICACKBISA-N	-1	0	378.450	0.894	50	30		GCEARM
CCN(CC)S(=O)(=O)c1ccc(NN=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000006016371	530257495	/nfs/dbraw/zinc/25/74/95/530257495.db2.gz	ZGOIGJNCNYCYMB-UHFFFAOYSA-N	-1	0	383.455	0.856	50	30		GCEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000006659827	531104554	/nfs/dbraw/zinc/10/45/54/531104554.db2.gz	ZFWYSPSSMZZVEA-IDBBVVAKSA-N	-1	0	379.419	0.930	50	30		GCEARM
O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	ZINC000006658830	204189413	/nfs/dbraw/zinc/18/94/13/204189413.db2.gz	NEKHEDNFGWJMRP-FNOZUXQISA-N	-1	0	384.435	0.389	50	30		GCEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316472	526441703	/nfs/dbraw/zinc/44/17/03/526441703.db2.gz	LNNZUJFFDZATMU-WSRLIZKGSA-N	-1	0	393.446	0.926	50	30		GCEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316470	526442147	/nfs/dbraw/zinc/44/21/47/526442147.db2.gz	LNNZUJFFDZATMU-IJZWUNAWSA-N	-1	0	393.446	0.926	50	30		GCEARM
O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000005322425	527613541	/nfs/dbraw/zinc/61/35/41/527613541.db2.gz	WWSYAGSLCCZIMI-SDGVZRARSA-N	-1	0	398.462	0.385	50	30		GCEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	ZINC000006658711	570522583	/nfs/dbraw/zinc/52/25/83/570522583.db2.gz	HMRPWESBXVOMKC-QAEZCTJWSA-N	-1	0	393.446	0.973	50	30		GCEARM
Cc1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000005325065	570553883	/nfs/dbraw/zinc/55/38/83/570553883.db2.gz	FIGVCOOFOHSRGH-UXCNFHJLSA-N	-1	0	398.462	0.698	50	30		GCEARM
C=CCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O	ZINC000101455890	519152687	/nfs/dbraw/zinc/15/26/87/519152687.db2.gz	HKUNDXFBFIZOIB-ZDUSSCGKSA-N	-1	0	398.375	0.855	50	30		GCEARM
O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000005322423	527614088	/nfs/dbraw/zinc/61/40/88/527614088.db2.gz	WWSYAGSLCCZIMI-DCFQSUQFSA-N	-1	0	398.462	0.385	50	30		GCEARM
C=CCN(CC=C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ncnn2C)cc1	ZINC000170598637	570857400	/nfs/dbraw/zinc/85/74/00/570857400.db2.gz	TUPJUHJHGZWREX-UHFFFAOYSA-N	-1	0	397.482	0.979	50	30		GCEARM
CC(=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1)C(=O)[O-]	ZINC000606348332	1201262793	/nfs/dbraw/zinc/26/27/93/1201262793.db2.gz	KHNQQORVEMGLAJ-UHFFFAOYSA-N	-1	0	398.423	0.939	50	30		GCEARM
COC(=O)c1ccccc1S(=O)([O-])=NC(=O)N(C)c1nc(C)nc(OC)n1	ZINC000000900618	212193169	/nfs/dbraw/zinc/19/31/69/212193169.db2.gz	VLCQZHSMCYCDJL-UHFFFAOYSA-N	-1	0	395.397	0.714	50	30	in-vivo	GCEARM
COC(=O)c1sccc1S(=O)([O-])=NC(=O)Nc1nc(C)nc(OC)n1	ZINC000001532076	206386119	/nfs/dbraw/zinc/38/61/19/206386119.db2.gz	AHTPATJNIAFOLR-UHFFFAOYSA-N	-1	0	387.399	0.752	50	30	in-vitro	GCEARM
Cc1nc(=O)[n-]c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)c1C#N	ZINC000008883358	221062704	/nfs/dbraw/zinc/06/27/04/221062704.db2.gz	PQEZWJVQBSKJML-UHFFFAOYSA-N	-1	0	389.437	0.230	50	30		GCEARM
CNC(=O)c1cccc(NC(=O)C[C@H]2N=C(NN=Cc3ccccc3)N=C2[O-])c1	ZINC000071284931	521895280	/nfs/dbraw/zinc/89/52/80/521895280.db2.gz	LPBKBJXXAGPMHM-LTNVFZTJSA-N	-1	0	392.419	0.853	50	30		GCEARM
COC(=O)C(C(=O)CSc1n[nH]c(=O)[n-]c1=O)=C1Nc2ccccc2N1	ZINC000006016588	522746441	/nfs/dbraw/zinc/74/64/41/522746441.db2.gz	DMTGISJHKLWRRF-UHFFFAOYSA-N	-1	0	375.366	0.454	50	30		GCEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316469	526441146	/nfs/dbraw/zinc/44/11/46/526441146.db2.gz	LNNZUJFFDZATMU-JYVMPSJGSA-N	-1	0	393.446	0.926	50	30		GCEARM
CN(C)c1nc(=NN=Cc2ccc([O-])c([N+](=O)[O-])c2)nc(N2CCOCC2)[nH]1	ZINC000036020505	522326832	/nfs/dbraw/zinc/32/68/32/522326832.db2.gz	WHQKHUZTTUURGY-LICLKQGHSA-N	-1	0	388.388	0.834	50	30		GCEARM
COC(=O)[C@@H](C)[C@H](C)S(=O)(=O)[N-]C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	ZINC000170598262	570856629	/nfs/dbraw/zinc/85/66/29/570856629.db2.gz	JJIDDJSIDIYTFQ-CABZTGNLSA-N	-1	0	397.453	0.440	50	30		GCEARM
C=CCN1C(=O)[N-]C(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000002395738	1199395663	/nfs/dbraw/zinc/39/56/63/1199395663.db2.gz	PDPKKQCJDADZLZ-QBOMHBFWSA-N	-1	0	396.403	0.990	50	30		GCEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000006659825	531104560	/nfs/dbraw/zinc/10/45/60/531104560.db2.gz	ZFWYSPSSMZZVEA-FOZPNHHWSA-N	-1	0	379.419	0.930	50	30		GCEARM
COC(=O)c1ccccc1S(=O)([O-])=NC(=O)Nc1nc(C)nc(OC)n1	ZINC000001532069	212248908	/nfs/dbraw/zinc/24/89/08/212248908.db2.gz	RSMUVYRMZCOLBH-UHFFFAOYSA-N	-1	0	381.370	0.690	50	30	in-vitro	GCEARM
C/C(=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1)c1ccc(NS(C)(=O)=O)cc1	ZINC000005909466	209124558	/nfs/dbraw/zinc/12/45/58/209124558.db2.gz	FZSNAAHOLQDIBA-FSKGUYTJSA-N	-1	0	384.439	0.844	50	30		GCEARM
Cc1cc2ncc(C(=O)N3CCN(c4ccccc4C#N)C(=O)C3)c(=O)n2[n-]1	ZINC000102396130	570372988	/nfs/dbraw/zinc/37/29/88/570372988.db2.gz	QNEHAFAXFDOWIV-UHFFFAOYSA-N	-1	0	376.376	0.692	50	30		GCEARM
CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(C(N)=S)c2=O)cc1	ZINC000008685955	570537432	/nfs/dbraw/zinc/53/74/32/570537432.db2.gz	JBZGAVNCUDCXAL-AQTBWJFISA-N	-1	0	396.498	0.947	50	30		GCEARM
COC(=O)[C@H](C)[C@H](C)S(=O)(=O)[N-]C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	ZINC000170598260	570856587	/nfs/dbraw/zinc/85/65/87/570856587.db2.gz	JJIDDJSIDIYTFQ-SKDRFNHKSA-N	-1	0	397.453	0.440	50	30		GCEARM
N#Cc1cc2c([n-]c1=O)CCN(C(=O)CCn1cnc3ccccc3c1=O)C2	ZINC000225682754	1199920440	/nfs/dbraw/zinc/92/04/40/1199920440.db2.gz	MNRVOGCCGDQTJR-UHFFFAOYSA-N	-1	0	375.388	0.931	50	30		GCEARM
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCC(=O)[O-]	ZINC000002313779	206249812	/nfs/dbraw/zinc/24/98/12/206249812.db2.gz	KJXBVPVAFADUSR-UHFFFAOYSA-N	-1	0	376.390	0.801	50	30		GCEARM
C=CCn1c([O-])c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=O	ZINC000020760056	519198323	/nfs/dbraw/zinc/19/83/23/519198323.db2.gz	KEHQKKNZQJETFS-CQSZACIVSA-N	-1	0	387.392	0.743	50	30	biogenic	GCEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	ZINC000006658709	570522576	/nfs/dbraw/zinc/52/25/76/570522576.db2.gz	HMRPWESBXVOMKC-BAPHUIKESA-N	-1	0	393.446	0.973	50	30		GCEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000006659826	531104396	/nfs/dbraw/zinc/10/43/96/531104396.db2.gz	ZFWYSPSSMZZVEA-SQHOOKFBSA-N	-1	0	379.419	0.930	50	30		GCEARM
O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(NC(=O)C(=O)NO)cc1	ZINC000001884569	212259433	/nfs/dbraw/zinc/25/94/33/212259433.db2.gz	XVCKEHORAULDIV-UHFFFAOYSA-N	-1	0	379.350	0.630	50	30		GCEARM
CNS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)NC)ccc1-2	ZINC000000823402	212185675	/nfs/dbraw/zinc/18/56/75/212185675.db2.gz	HPBUWLYGZVMOJV-UHFFFAOYSA-N	-1	0	381.435	0.710	50	30		GCEARM
CC(=O)C[C@H]1[C@@]2([N+](=O)[O-])CN(CC(=O)[O-])C[C@]1([N+](=O)[O-])C(=O)c1ccccc12	ZINC000008868920	221061449	/nfs/dbraw/zinc/06/14/49/221061449.db2.gz	HVIDBGGUKKEKKI-IAOVAPTHSA-N	-1	0	391.336	0.366	50	30		GCEARM
C=CCN1C(=O)[N-]C(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000101087463	518839649	/nfs/dbraw/zinc/83/96/49/518839649.db2.gz	PDPKKQCJDADZLZ-WSYSLRRZSA-N	-1	0	396.403	0.990	50	30		GCEARM
C=CCN1C(=O)[N-]C(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000101087464	518839979	/nfs/dbraw/zinc/83/99/79/518839979.db2.gz	PDPKKQCJDADZLZ-UKYUDJEDSA-N	-1	0	396.403	0.990	50	30		GCEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	ZINC000006658707	570522377	/nfs/dbraw/zinc/52/23/77/570522377.db2.gz	HMRPWESBXVOMKC-JMIRDCHTSA-N	-1	0	393.446	0.973	50	30		GCEARM
COC(=O)[C@@H](C)[C@@H](C)S(=O)(=O)[N-]C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	ZINC000170598263	570856661	/nfs/dbraw/zinc/85/66/61/570856661.db2.gz	JJIDDJSIDIYTFQ-JOYOIKCWSA-N	-1	0	397.453	0.440	50	30		GCEARM
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCC(N)=O)cc1)CC(=O)N2	ZINC000086058014	212149118	/nfs/dbraw/zinc/14/91/18/212149118.db2.gz	ZWSSAEMMIGVANY-GFCCVEGCSA-N	-1	0	384.417	0.833	50	30		GCEARM
C=CCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O	ZINC000101455891	519152496	/nfs/dbraw/zinc/15/24/96/519152496.db2.gz	HKUNDXFBFIZOIB-CYBMUJFWSA-N	-1	0	398.375	0.855	50	30		GCEARM
CNC(=O)c1ccc(NC(=O)C[C@@H]2N=C(NN=Cc3ccccc3)N=C2[O-])cc1	ZINC000072401685	521838921	/nfs/dbraw/zinc/83/89/21/521838921.db2.gz	FGFGNHJMWWNKCM-BFTVFPACSA-N	-1	0	392.419	0.853	50	30		GCEARM
Cc1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000005325056	570553870	/nfs/dbraw/zinc/55/38/70/570553870.db2.gz	FIGVCOOFOHSRGH-DCFQSUQFSA-N	-1	0	398.462	0.698	50	30		GCEARM
N=C(NOC(=O)C[C@@H]([N-]C(=O)C(F)(F)F)c1ccccc1)c1nonc1N	ZINC000004188496	1200144592	/nfs/dbraw/zinc/14/45/92/1200144592.db2.gz	MPDYMYSKZGRRTO-MRVPVSSYSA-N	-1	0	386.290	0.625	50	30		GCEARM
N=C(NOC(=O)C[C@H]([N-]C(=O)C(F)(F)F)c1ccccc1)c1nonc1N	ZINC000004188499	1200144718	/nfs/dbraw/zinc/14/47/18/1200144718.db2.gz	MPDYMYSKZGRRTO-QMMMGPOBSA-N	-1	0	386.290	0.625	50	30		GCEARM
O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	ZINC000006658831	531104519	/nfs/dbraw/zinc/10/45/19/531104519.db2.gz	NEKHEDNFGWJMRP-MRMLTLRBSA-N	-1	0	384.435	0.389	50	30		GCEARM
Cc1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000005325054	206606603	/nfs/dbraw/zinc/60/66/03/206606603.db2.gz	FIGVCOOFOHSRGH-FGQLKYCASA-N	-1	0	398.462	0.698	50	30		GCEARM
O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	ZINC000006658829	206659947	/nfs/dbraw/zinc/65/99/47/206659947.db2.gz	NEKHEDNFGWJMRP-IYGFFZQVSA-N	-1	0	384.435	0.389	50	30		GCEARM
C=CCn1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=O	ZINC000020760060	519195699	/nfs/dbraw/zinc/19/56/99/519195699.db2.gz	KEHQKKNZQJETFS-AWEZNQCLSA-N	-1	0	387.392	0.743	50	30	biogenic	GCEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316473	526441224	/nfs/dbraw/zinc/44/12/24/526441224.db2.gz	LNNZUJFFDZATMU-XWEBQWQXSA-N	-1	0	393.446	0.926	50	30		GCEARM
C=CCN1C(=O)C(=NNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)[N-]C1=S	ZINC000005690862	570812832	/nfs/dbraw/zinc/81/28/32/570812832.db2.gz	JUUUFCZJAUFPRI-STZFKDTASA-N	-1	0	398.448	0.682	50	30		GCEARM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000252462546	570960765	/nfs/dbraw/zinc/96/07/65/570960765.db2.gz	UBIKEEUVXANHFK-UHFFFAOYSA-N	-1	0	394.482	0.701	50	30		GCEARM
C#CCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-]	ZINC000585672527	1195119467	/nfs/dbraw/zinc/11/94/67/1195119467.db2.gz	VCXGERMSMMAGNQ-UHFFFAOYSA-N	-1	0	392.445	0.211	50	30		GCEARM
C=CCN1C(=O)[N-]C(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000002395736	1199395685	/nfs/dbraw/zinc/39/56/85/1199395685.db2.gz	PDPKKQCJDADZLZ-SYCZXOQXSA-N	-1	0	396.403	0.990	50	30		GCEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	ZINC000006658708	206660774	/nfs/dbraw/zinc/66/07/74/206660774.db2.gz	HMRPWESBXVOMKC-NKCPDTNGSA-N	-1	0	393.446	0.973	50	30		GCEARM
CNC(=O)c1cccc(NC(=O)C[C@@H]2N=C(NN=Cc3ccccc3)N=C2[O-])c1	ZINC000071284932	521895243	/nfs/dbraw/zinc/89/52/43/521895243.db2.gz	LPBKBJXXAGPMHM-BFTVFPACSA-N	-1	0	392.419	0.853	50	30		GCEARM
COc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C	ZINC000033902602	525090335	/nfs/dbraw/zinc/09/03/35/525090335.db2.gz	GINFBXXYGUODAT-UHFFFAOYSA-N	-1	0	396.303	0.640	50	30	in-vitro	GCEARM
N#CCOc1ccccc1C1=NO[C@@H]2[C@@H]3C[C@H]([C@H]12)[C@H]1C(=O)N(CC(=O)[O-])C(=O)[C@@H]31	ZINC000005244292	570526429	/nfs/dbraw/zinc/52/64/29/570526429.db2.gz	NUBNMMZXQRFNIK-CROADAMWSA-N	-1	0	395.371	0.644	50	30		GCEARM