smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)n1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	ZINC000002217103	551795225	/nfs/dbraw/zinc/79/52/25/551795225.db2.gz	MNANTRLYMGYZKA-UHFFFAOYSA-O	1	0	501.382	3.345	50	30		KGEARO
Cc1ccc[n+](C(C(=O)c2ccc3c(c2)OCCO3)C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000003251313	552322449	/nfs/dbraw/zinc/32/24/49/552322449.db2.gz	PJRWFCPFNQPPGL-UHFFFAOYSA-O	1	0	554.670	3.126	50	30		KGEARO
Cc1ccc[n+](C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000003301042	552346215	/nfs/dbraw/zinc/34/62/15/552346215.db2.gz	UYOGKALLBOSNOX-UHFFFAOYSA-O	1	0	541.631	3.263	50	30		KGEARO
C=CCn1c(CSc2nc(N)cc(N)[nH+]2)nnc1SCC(=O)Nc1sc(C)c(C)c1C(=O)OCC	ZINC000006147789	552549195	/nfs/dbraw/zinc/54/91/95/552549195.db2.gz	WXGWRFDTVHDGSZ-UHFFFAOYSA-N	1	0	534.693	3.297	50	30		KGEARO
[NH2+]=C(CCN(Cc1ccco1)S(=O)(=O)c1cccc2nsnc21)NOC(=O)Nc1ccccc1	ZINC000008648560	553107020	/nfs/dbraw/zinc/10/70/20/553107020.db2.gz	WFXTYIWJGPFESD-UHFFFAOYSA-N	1	0	500.562	3.386	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC	ZINC000008816789	553152125	/nfs/dbraw/zinc/15/21/25/553152125.db2.gz	GNULGJKOWDJUTF-DEOSSOPVSA-N	1	0	520.586	3.346	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC	ZINC000008816790	553152108	/nfs/dbraw/zinc/15/21/08/553152108.db2.gz	GNULGJKOWDJUTF-XMMPIXPASA-N	1	0	520.586	3.346	50	30		KGEARO
COC(=O)c1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000008816976	553152317	/nfs/dbraw/zinc/15/23/17/553152317.db2.gz	PZSBAFQWQSAPBQ-XMMPIXPASA-N	1	0	502.571	3.497	50	30		KGEARO
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000008817131	553152310	/nfs/dbraw/zinc/15/23/10/553152310.db2.gz	QYTRRNCJJRSUSO-SBXHHDGASA-N	1	0	529.659	3.099	50	30		KGEARO
CCCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000008817132	553152339	/nfs/dbraw/zinc/15/23/39/553152339.db2.gz	QYTRRNCJJRSUSO-NXLSWJSLSA-N	1	0	529.659	3.099	50	30		KGEARO
COC(=O)c1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000008818003	553153433	/nfs/dbraw/zinc/15/34/33/553153433.db2.gz	PZSBAFQWQSAPBQ-DEOSSOPVSA-N	1	0	502.571	3.497	50	30		KGEARO
Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+]2CCCCC2)cc1	ZINC000008836810	553163496	/nfs/dbraw/zinc/16/34/96/553163496.db2.gz	QCAWVMVPYWZRGL-SBXHHDGASA-N	1	0	511.644	3.153	50	30		KGEARO
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+]2CCCCC2)cc1	ZINC000008836811	553163417	/nfs/dbraw/zinc/16/34/17/553163417.db2.gz	QCAWVMVPYWZRGL-NXLSWJSLSA-N	1	0	511.644	3.153	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC	ZINC000008898839	553180408	/nfs/dbraw/zinc/18/04/08/553180408.db2.gz	PAGHKFSFEQAXQL-BUANBSPESA-N	1	0	513.591	3.199	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000008904974	553183736	/nfs/dbraw/zinc/18/37/36/553183736.db2.gz	WUTBFSJQLWWOBG-ZHHPLPSFSA-N	1	0	514.575	3.103	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1OC	ZINC000008921113	553189480	/nfs/dbraw/zinc/18/94/80/553189480.db2.gz	DBMQRDLLDHMJGB-IAMBOQNYSA-N	1	0	513.591	3.199	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1OC	ZINC000008921116	553189412	/nfs/dbraw/zinc/18/94/12/553189412.db2.gz	DBMQRDLLDHMJGB-HFEWCJDKSA-N	1	0	513.591	3.199	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	ZINC000008987579	553196582	/nfs/dbraw/zinc/19/65/82/553196582.db2.gz	HAQNTHSZBGVTQQ-QHCPKHFHSA-N	1	0	513.591	3.355	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	ZINC000008987583	553196611	/nfs/dbraw/zinc/19/66/11/553196611.db2.gz	HAQNTHSZBGVTQQ-HSZRJFAPSA-N	1	0	513.591	3.355	50	30		KGEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(=O)OC)cc1	ZINC000009007806	553198380	/nfs/dbraw/zinc/19/83/80/553198380.db2.gz	FKKVBFUWELESJP-COUQNMRISA-N	1	0	525.602	3.358	50	30		KGEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000009007807	553198378	/nfs/dbraw/zinc/19/83/78/553198378.db2.gz	FKKVBFUWELESJP-BUANBSPESA-N	1	0	525.602	3.358	50	30		KGEARO
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000009015076	553200350	/nfs/dbraw/zinc/20/03/50/553200350.db2.gz	SPSUTUQIKJSWMB-YCRBRLKKSA-N	1	0	519.598	3.132	50	30		KGEARO
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000009015077	553200363	/nfs/dbraw/zinc/20/03/63/553200363.db2.gz	SPSUTUQIKJSWMB-QAMYEIQESA-N	1	0	519.598	3.132	50	30		KGEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009041634	553202241	/nfs/dbraw/zinc/20/22/41/553202241.db2.gz	SIQQLXAROQQMIW-IAMBOQNYSA-N	1	0	512.563	3.480	50	30		KGEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009041638	553202430	/nfs/dbraw/zinc/20/24/30/553202430.db2.gz	SIQQLXAROQQMIW-HFEWCJDKSA-N	1	0	512.563	3.480	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC	ZINC000009044003	553203058	/nfs/dbraw/zinc/20/30/58/553203058.db2.gz	NMQYTFHJGXFLRB-QHCPKHFHSA-N	1	0	508.575	3.199	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	ZINC000009045884	553203564	/nfs/dbraw/zinc/20/35/64/553203564.db2.gz	ARVGDOUIXHFKSB-JBCNATCCSA-N	1	0	504.967	3.358	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	ZINC000009045887	553203547	/nfs/dbraw/zinc/20/35/47/553203547.db2.gz	ARVGDOUIXHFKSB-MRJHHRETSA-N	1	0	504.967	3.358	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC	ZINC000009123628	553212329	/nfs/dbraw/zinc/21/23/29/553212329.db2.gz	NMQYTFHJGXFLRB-HSZRJFAPSA-N	1	0	508.575	3.199	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)c1C	ZINC000009123679	553212545	/nfs/dbraw/zinc/21/25/45/553212545.db2.gz	BMARPNVISYXMSN-QHCPKHFHSA-N	1	0	513.591	3.355	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)c1C	ZINC000009123680	553212611	/nfs/dbraw/zinc/21/26/11/553212611.db2.gz	BMARPNVISYXMSN-HSZRJFAPSA-N	1	0	513.591	3.355	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(=O)OC)cc2)c1C	ZINC000009173661	553215933	/nfs/dbraw/zinc/21/59/33/553215933.db2.gz	XMTHIUSJNYBJRN-QFIPXVFZSA-N	1	0	511.575	3.125	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(=O)OC)cc2)c1C	ZINC000009173669	553215944	/nfs/dbraw/zinc/21/59/44/553215944.db2.gz	XMTHIUSJNYBJRN-JOCHJYFZSA-N	1	0	511.575	3.125	50	30		KGEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000009184916	553217012	/nfs/dbraw/zinc/21/70/12/553217012.db2.gz	RUOOWTSILGPJSR-IAMBOQNYSA-N	1	0	512.563	3.480	50	30		KGEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000009184919	553217014	/nfs/dbraw/zinc/21/70/14/553217014.db2.gz	RUOOWTSILGPJSR-HFEWCJDKSA-N	1	0	512.563	3.480	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000009233722	553224564	/nfs/dbraw/zinc/22/45/64/553224564.db2.gz	DWUNBRCSXKQJMA-QHCPKHFHSA-N	1	0	515.607	3.140	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000009233725	553224542	/nfs/dbraw/zinc/22/45/42/553224542.db2.gz	DWUNBRCSXKQJMA-HSZRJFAPSA-N	1	0	515.607	3.140	50	30		KGEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)c1C	ZINC000009271138	553230485	/nfs/dbraw/zinc/23/04/85/553230485.db2.gz	XFOVVFLBPOAFMX-IBGZPJMESA-N	1	0	504.381	3.321	50	30		KGEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c1C	ZINC000009271140	553230557	/nfs/dbraw/zinc/23/05/57/553230557.db2.gz	XFOVVFLBPOAFMX-LJQANCHMSA-N	1	0	504.381	3.321	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)c1C	ZINC000009271347	553230680	/nfs/dbraw/zinc/23/06/80/553230680.db2.gz	KLXVSZQGCBBFPV-QFIPXVFZSA-N	1	0	513.591	3.355	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)c1C	ZINC000009271348	553230760	/nfs/dbraw/zinc/23/07/60/553230760.db2.gz	KLXVSZQGCBBFPV-JOCHJYFZSA-N	1	0	513.591	3.355	50	30		KGEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c1C	ZINC000009271559	553231085	/nfs/dbraw/zinc/23/10/85/553231085.db2.gz	VITBVRCLYJATSX-IBGZPJMESA-N	1	0	504.381	3.321	50	30		KGEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c1C	ZINC000009271560	553231049	/nfs/dbraw/zinc/23/10/49/553231049.db2.gz	VITBVRCLYJATSX-LJQANCHMSA-N	1	0	504.381	3.321	50	30		KGEARO
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cc(OC)c(OC)c(OC)c3)oc21	ZINC000009302100	553236100	/nfs/dbraw/zinc/23/61/00/553236100.db2.gz	KJLYJQAYQGKWOF-MOBKVPTQSA-N	1	0	510.543	3.451	50	30		KGEARO
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cc(OC)c(OC)c(OC)c3)oc21	ZINC000009339556	553243490	/nfs/dbraw/zinc/24/34/90/553243490.db2.gz	KJLYJQAYQGKWOF-HOGKFDNTSA-N	1	0	510.543	3.451	50	30		KGEARO
CC[NH+]1CCN(c2c(/C=C3\SC(=S)N(Cc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	ZINC000009460981	553267153	/nfs/dbraw/zinc/26/71/53/553267153.db2.gz	ZWHBXWQPIVKQJA-HMAPJEAMSA-N	1	0	523.684	3.117	50	30		KGEARO
C=CCn1cc(C(=O)NCCC[NH+]2CCCCCC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731223	553302480	/nfs/dbraw/zinc/30/24/80/553302480.db2.gz	SRFQMOFHBYQZJO-UHFFFAOYSA-N	1	0	502.681	3.214	50	30		KGEARO
C=CCn1cc(C(=O)NCCC[NH+](CCC)CCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731230	553302459	/nfs/dbraw/zinc/30/24/59/553302459.db2.gz	OGARLFMLELZQEF-UHFFFAOYSA-N	1	0	504.697	3.460	50	30		KGEARO
C=CCn1cc(C(=O)NCC[N@H+](C)Cc2ccccc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731232	553302443	/nfs/dbraw/zinc/30/24/43/553302443.db2.gz	OXINYFQEYHCQNL-UHFFFAOYSA-N	1	0	510.660	3.080	50	30		KGEARO
C=CCn1cc(C(=O)NCC[N@H+](C)CCc2ccccc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731246	553302474	/nfs/dbraw/zinc/30/24/74/553302474.db2.gz	UGIBWPHEFUEDKF-UHFFFAOYSA-N	1	0	524.687	3.122	50	30		KGEARO
C=CCn1cc(C(=O)NCCC[NH+](CC)CC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21	ZINC000009731314	553302659	/nfs/dbraw/zinc/30/26/59/553302659.db2.gz	MNZKJARBCFJABQ-UHFFFAOYSA-N	1	0	502.681	3.070	50	30		KGEARO
CC(=O)Nc1ccc(S(=O)(=O)NC2=C([n+]3ccn(CCC(C)C)c3)C(=O)c3ccccc3C2=O)cc1	ZINC000013583356	553475781	/nfs/dbraw/zinc/47/57/81/553475781.db2.gz	AZGHPNJTZYSQQZ-UHFFFAOYSA-O	1	0	507.592	3.006	50	30		KGEARO
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12	ZINC000014961466	553522630	/nfs/dbraw/zinc/52/26/30/553522630.db2.gz	ZZGDDBWFXDMARY-SVBPBHIXSA-N	1	0	612.687	3.116	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000016735065	553578683	/nfs/dbraw/zinc/57/86/83/553578683.db2.gz	QOQFFGIKFUZGME-DEOSSOPVSA-N	1	0	526.586	3.404	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000016735067	553578621	/nfs/dbraw/zinc/57/86/21/553578621.db2.gz	QOQFFGIKFUZGME-XMMPIXPASA-N	1	0	526.586	3.404	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCCC3)[C@@H]2c2ccccc2F)cc1	ZINC000019885680	553629889	/nfs/dbraw/zinc/62/98/89/553629889.db2.gz	WCAIWPLXHQDZJS-HSZRJFAPSA-N	1	0	515.607	3.140	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCCC3)[C@H]2c2ccccc2F)cc1	ZINC000019885682	553629882	/nfs/dbraw/zinc/62/98/82/553629882.db2.gz	WCAIWPLXHQDZJS-QHCPKHFHSA-N	1	0	515.607	3.140	50	30		KGEARO
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000019897762	553632076	/nfs/dbraw/zinc/63/20/76/553632076.db2.gz	QQIBLBHFVFKDBU-GDLZYMKVSA-N	1	0	519.598	3.289	50	30		KGEARO
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000019897764	553632100	/nfs/dbraw/zinc/63/21/00/553632100.db2.gz	QQIBLBHFVFKDBU-LJAQVGFWSA-N	1	0	519.598	3.289	50	30		KGEARO
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+]2CCCCC2)cc1	ZINC000019939525	553638196	/nfs/dbraw/zinc/63/81/96/553638196.db2.gz	DYPOQOGUZPIXBJ-DEOSSOPVSA-N	1	0	527.643	3.010	50	30		KGEARO
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+]2CCCCC2)cc1	ZINC000019939526	553638161	/nfs/dbraw/zinc/63/81/61/553638161.db2.gz	DYPOQOGUZPIXBJ-XMMPIXPASA-N	1	0	527.643	3.010	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000020024177	553663155	/nfs/dbraw/zinc/66/31/55/553663155.db2.gz	JKUHWDRDDIBECL-NRFANRHFSA-N	1	0	506.024	3.120	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000020024181	553663167	/nfs/dbraw/zinc/66/31/67/553663167.db2.gz	JKUHWDRDDIBECL-OAQYLSRUSA-N	1	0	506.024	3.120	50	30		KGEARO
CCCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000020029318	553664154	/nfs/dbraw/zinc/66/41/54/553664154.db2.gz	DTQMRRUENUKDBI-DEOSSOPVSA-N	1	0	529.659	3.256	50	30		KGEARO
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000020029319	553664157	/nfs/dbraw/zinc/66/41/57/553664157.db2.gz	DTQMRRUENUKDBI-XMMPIXPASA-N	1	0	529.659	3.256	50	30		KGEARO
Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+]2CCCCC2)cc1	ZINC000020029663	553664064	/nfs/dbraw/zinc/66/40/64/553664064.db2.gz	KHIHUJXNVLVTGP-XMMPIXPASA-N	1	0	511.644	3.310	50	30		KGEARO
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+]2CCCCC2)cc1	ZINC000020029664	553664053	/nfs/dbraw/zinc/66/40/53/553664053.db2.gz	KHIHUJXNVLVTGP-DEOSSOPVSA-N	1	0	511.644	3.310	50	30		KGEARO
N#Cc1ccccc1Cn1c2ccccc2c(=O)n(CCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1=O	ZINC000020152716	553596619	/nfs/dbraw/zinc/59/66/19/553596619.db2.gz	MYUJBAWMARZPSX-UHFFFAOYSA-N	1	0	521.621	3.254	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000020170986	553602011	/nfs/dbraw/zinc/60/20/11/553602011.db2.gz	HBXLFKUBEZJSMV-HSZRJFAPSA-N	1	0	514.575	3.260	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000020170987	553602133	/nfs/dbraw/zinc/60/21/33/553602133.db2.gz	HBXLFKUBEZJSMV-QHCPKHFHSA-N	1	0	514.575	3.260	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC	ZINC000020192170	553606184	/nfs/dbraw/zinc/60/61/84/553606184.db2.gz	YIGCZLNAFMMSSX-QHCPKHFHSA-N	1	0	512.559	3.014	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC	ZINC000020192178	553606270	/nfs/dbraw/zinc/60/62/70/553606270.db2.gz	YIGCZLNAFMMSSX-HSZRJFAPSA-N	1	0	512.559	3.014	50	30		KGEARO
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](Cc3ccccc3)CC2)SC1=S	ZINC000020192913	553606175	/nfs/dbraw/zinc/60/61/75/553606175.db2.gz	CMZYSJHIJMZJGI-JCMHNJIXSA-N	1	0	507.685	3.499	50	30		KGEARO
CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC	ZINC000020193089	553606133	/nfs/dbraw/zinc/60/61/33/553606133.db2.gz	CYCFPNRTZPHXNZ-QHCPKHFHSA-N	1	0	513.591	3.355	50	30		KGEARO
CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC	ZINC000020193092	553606213	/nfs/dbraw/zinc/60/62/13/553606213.db2.gz	CYCFPNRTZPHXNZ-HSZRJFAPSA-N	1	0	513.591	3.355	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000020193200	553606230	/nfs/dbraw/zinc/60/62/30/553606230.db2.gz	DZXAGURQVFXMIH-QHCPKHFHSA-N	1	0	512.559	3.361	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000020193202	553606207	/nfs/dbraw/zinc/60/62/07/553606207.db2.gz	DZXAGURQVFXMIH-HSZRJFAPSA-N	1	0	512.559	3.361	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000020219711	553615497	/nfs/dbraw/zinc/61/54/97/553615497.db2.gz	NGEXLWRZUIWHML-QFIPXVFZSA-N	1	0	511.575	3.125	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(=O)OC)cc1	ZINC000020219712	553615460	/nfs/dbraw/zinc/61/54/60/553615460.db2.gz	NGEXLWRZUIWHML-JOCHJYFZSA-N	1	0	511.575	3.125	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1OC	ZINC000020219727	553615467	/nfs/dbraw/zinc/61/54/67/553615467.db2.gz	BQSHHSYZUYIVHW-QFIPXVFZSA-N	1	0	513.591	3.355	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1OC	ZINC000020219728	553615423	/nfs/dbraw/zinc/61/54/23/553615423.db2.gz	BQSHHSYZUYIVHW-JOCHJYFZSA-N	1	0	513.591	3.355	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC	ZINC000020219729	553615386	/nfs/dbraw/zinc/61/53/86/553615386.db2.gz	YOGHJQNYKGGCIS-QHCPKHFHSA-N	1	0	513.591	3.355	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cc(OC)ccc1OC	ZINC000020219730	553615416	/nfs/dbraw/zinc/61/54/16/553615416.db2.gz	YOGHJQNYKGGCIS-HSZRJFAPSA-N	1	0	513.591	3.355	50	30		KGEARO
C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](Cc3ccccc3)CC2)SC1=S	ZINC000020230748	553617496	/nfs/dbraw/zinc/61/74/96/553617496.db2.gz	HGZQDPQVVSCOAJ-JCMHNJIXSA-N	1	0	505.669	3.275	50	30		KGEARO
Cc1c(C#N)c(=O)n(C)c(N2CC[NH+](Cc3ccccc3)CC2)c1/C=C1\SC(=S)N(C(C)C)C1=O	ZINC000020308051	553636088	/nfs/dbraw/zinc/63/60/88/553636088.db2.gz	MGGPTGAFEIUTGY-HMAPJEAMSA-N	1	0	507.685	3.497	50	30		KGEARO
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)C[NH+]3CCN(CCOc4ccc(Cl)cc4)CC3)c2c1C#N	ZINC000020479440	553657752	/nfs/dbraw/zinc/65/77/52/553657752.db2.gz	VCKUUUXWYHVNRY-QFIPXVFZSA-N	1	0	520.033	3.145	50	30		KGEARO
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)C[NH+]3CCN(CCOc4ccc(Cl)cc4)CC3)c2c1C#N	ZINC000020479443	553657722	/nfs/dbraw/zinc/65/77/22/553657722.db2.gz	VCKUUUXWYHVNRY-JOCHJYFZSA-N	1	0	520.033	3.145	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	ZINC000021487007	553710186	/nfs/dbraw/zinc/71/01/86/553710186.db2.gz	JQWYENSGQUWTFC-QHCPKHFHSA-N	1	0	513.660	3.374	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	ZINC000021487008	553710183	/nfs/dbraw/zinc/71/01/83/553710183.db2.gz	JQWYENSGQUWTFC-HSZRJFAPSA-N	1	0	513.660	3.374	50	30		KGEARO
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024147271	553789406	/nfs/dbraw/zinc/78/94/06/553789406.db2.gz	IQYMOACPSCNVDS-RBSBEOHCSA-N	1	0	503.599	3.451	50	30		KGEARO
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024147275	553789409	/nfs/dbraw/zinc/78/94/09/553789409.db2.gz	IQYMOACPSCNVDS-YRVHBCJASA-N	1	0	503.599	3.451	50	30		KGEARO
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024147279	553789358	/nfs/dbraw/zinc/78/93/58/553789358.db2.gz	IQYMOACPSCNVDS-LDLUVENISA-N	1	0	503.599	3.451	50	30		KGEARO
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024147284	553789396	/nfs/dbraw/zinc/78/93/96/553789396.db2.gz	IQYMOACPSCNVDS-LBEKAKSKSA-N	1	0	503.599	3.451	50	30		KGEARO
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024193176	553790342	/nfs/dbraw/zinc/79/03/42/553790342.db2.gz	JCOPRPRKZKRTKT-LDLUVENISA-N	1	0	501.583	3.227	50	30		KGEARO
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024193177	553790204	/nfs/dbraw/zinc/79/02/04/553790204.db2.gz	JCOPRPRKZKRTKT-RBSBEOHCSA-N	1	0	501.583	3.227	50	30		KGEARO
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024193178	553790311	/nfs/dbraw/zinc/79/03/11/553790311.db2.gz	JCOPRPRKZKRTKT-LBEKAKSKSA-N	1	0	501.583	3.227	50	30		KGEARO
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024193179	553790353	/nfs/dbraw/zinc/79/03/53/553790353.db2.gz	JCOPRPRKZKRTKT-YRVHBCJASA-N	1	0	501.583	3.227	50	30		KGEARO
CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)NCCN1C(=O)C=CC1=O	ZINC000025761013	571360685	/nfs/dbraw/zinc/36/06/85/571360685.db2.gz	HFRDSFRNQBENMJ-UHFFFAOYSA-O	1	0	513.662	3.145	50	30	in-vitro	KGEARO
C=CCN(CC=C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1	ZINC000033032938	553891598	/nfs/dbraw/zinc/89/15/98/553891598.db2.gz	SIOPQHNCLNFUJQ-UHFFFAOYSA-N	1	0	519.465	3.474	50	30		KGEARO
C#CCOC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000036340254	554219879	/nfs/dbraw/zinc/21/98/79/554219879.db2.gz	POBYSLFCWIARNV-VWLOTQADSA-N	1	0	501.587	3.084	50	30		KGEARO
C#CCOC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000036340255	554219970	/nfs/dbraw/zinc/21/99/70/554219970.db2.gz	POBYSLFCWIARNV-RUZDIDTESA-N	1	0	501.587	3.084	50	30		KGEARO
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)[NH2+]C4(C)C)cc2)CC1	ZINC000038139090	554258808	/nfs/dbraw/zinc/25/88/08/554258808.db2.gz	JLGDBQQJYYMKDF-UHFFFAOYSA-N	1	0	559.714	3.494	50	30		KGEARO
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000038139798	554261359	/nfs/dbraw/zinc/26/13/59/554261359.db2.gz	BMHQXRZEFATIHY-AREMUKBSSA-N	1	0	538.597	3.166	50	30		KGEARO
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000038139800	554261309	/nfs/dbraw/zinc/26/13/09/554261309.db2.gz	BMHQXRZEFATIHY-SANMLTNESA-N	1	0	538.597	3.166	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000038146802	554269860	/nfs/dbraw/zinc/26/98/60/554269860.db2.gz	WZGPLJBQCZIKSR-XMMPIXPASA-N	1	0	562.088	3.281	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000038146803	554269930	/nfs/dbraw/zinc/26/99/30/554269930.db2.gz	WZGPLJBQCZIKSR-DEOSSOPVSA-N	1	0	562.088	3.281	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+]2CCCC2)cc(OC)c1OC	ZINC000041543420	554296483	/nfs/dbraw/zinc/29/64/83/554296483.db2.gz	JCKQTCUSQFGZTL-XMMPIXPASA-N	1	0	524.570	3.158	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+]2CCCC2)cc(OC)c1OC	ZINC000041543423	554296375	/nfs/dbraw/zinc/29/63/75/554296375.db2.gz	JCKQTCUSQFGZTL-DEOSSOPVSA-N	1	0	524.570	3.158	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CC[NH+]2CCCC2)cc(OC)c1OC	ZINC000041544783	554296475	/nfs/dbraw/zinc/29/64/75/554296475.db2.gz	LABBTJJUSHYWHH-HSZRJFAPSA-N	1	0	510.543	3.115	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CC[NH+]2CCCC2)cc(OC)c1OC	ZINC000041544786	554296522	/nfs/dbraw/zinc/29/65/22/554296522.db2.gz	LABBTJJUSHYWHH-QHCPKHFHSA-N	1	0	510.543	3.115	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1	ZINC000053319108	554336047	/nfs/dbraw/zinc/33/60/47/554336047.db2.gz	YBRPTKOXQIJIIM-NRFANRHFSA-N	1	0	550.475	3.229	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1	ZINC000053319109	554335770	/nfs/dbraw/zinc/33/57/70/554335770.db2.gz	YBRPTKOXQIJIIM-OAQYLSRUSA-N	1	0	550.475	3.229	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc(Br)c1O	ZINC000053319400	554337820	/nfs/dbraw/zinc/33/78/20/554337820.db2.gz	KSACXAJZEJCJJY-NRFANRHFSA-N	1	0	547.402	3.465	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc(Br)c1O	ZINC000053319401	554337967	/nfs/dbraw/zinc/33/79/67/554337967.db2.gz	KSACXAJZEJCJJY-OAQYLSRUSA-N	1	0	547.402	3.465	50	30		KGEARO
CC1=CC(C)(C)[N+](CCCC(=O)ON2C(=O)CCC2=O)=c2cc3c(cc21)=Cc1ccc(N(C)C)cc1C3(C)C	ZINC000060272714	554504717	/nfs/dbraw/zinc/50/47/17/554504717.db2.gz	ZTJZGEPQWKVQLC-UHFFFAOYSA-N	1	0	528.673	3.295	50	30	in-vitro	KGEARO
Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12	ZINC000070463547	553594319	/nfs/dbraw/zinc/59/43/19/553594319.db2.gz	ZZGDDBWFXDMARY-SXOMAYOGSA-N	1	0	612.687	3.116	50	30		KGEARO
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CC[NH+]3CCCCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000070697332	553612834	/nfs/dbraw/zinc/61/28/34/553612834.db2.gz	SAOIEZMVCXDDFC-CPXDYVAVSA-N	1	0	514.707	3.256	50	30	biogenic	KGEARO
COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCC3)[C@@H]2c2cc3c(c(OC)c2OC)OCO3)c1	ZINC000085413166	553681087	/nfs/dbraw/zinc/68/10/87/553681087.db2.gz	ORDJLNKLCCXYAD-OAQYLSRUSA-N	1	0	510.543	3.115	50	30		KGEARO
COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCC3)[C@H]2c2cc3c(c(OC)c2OC)OCO3)c1	ZINC000085413168	553680872	/nfs/dbraw/zinc/68/08/72/553680872.db2.gz	ORDJLNKLCCXYAD-NRFANRHFSA-N	1	0	510.543	3.115	50	30		KGEARO
COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCC3)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)c1	ZINC000085413173	553680971	/nfs/dbraw/zinc/68/09/71/553680971.db2.gz	BOZMGBNZJDMJHF-OAQYLSRUSA-N	1	0	510.543	3.115	50	30		KGEARO
COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCC3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)c1	ZINC000085413176	553680908	/nfs/dbraw/zinc/68/09/08/553680908.db2.gz	BOZMGBNZJDMJHF-NRFANRHFSA-N	1	0	510.543	3.115	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CC[NH+]2CCCC2)cc2c1OCO2	ZINC000085413425	553680863	/nfs/dbraw/zinc/68/08/63/553680863.db2.gz	ZVYFSFXADSBCOA-HSZRJFAPSA-N	1	0	510.543	3.115	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CC[NH+]2CCCC2)cc2c1OCO2	ZINC000085413429	553681068	/nfs/dbraw/zinc/68/10/68/553681068.db2.gz	ZVYFSFXADSBCOA-QHCPKHFHSA-N	1	0	510.543	3.115	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000085413583	553680951	/nfs/dbraw/zinc/68/09/51/553680951.db2.gz	ZEGONTAJBXEJRZ-XMMPIXPASA-N	1	0	526.586	3.404	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000085413589	553680979	/nfs/dbraw/zinc/68/09/79/553680979.db2.gz	ZEGONTAJBXEJRZ-DEOSSOPVSA-N	1	0	526.586	3.404	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C	ZINC000097955008	553827459	/nfs/dbraw/zinc/82/74/59/553827459.db2.gz	TWGVGLYJQIRCPO-HSZRJFAPSA-N	1	0	543.617	3.364	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C	ZINC000097955009	553827382	/nfs/dbraw/zinc/82/73/82/553827382.db2.gz	TWGVGLYJQIRCPO-QHCPKHFHSA-N	1	0	543.617	3.364	50	30		KGEARO
O=C(c1ccc(OC(F)F)cc1)C(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[n+]1cccc(CO)c1	ZINC000097981944	553998269	/nfs/dbraw/zinc/99/82/69/553998269.db2.gz	GRSIHYVXYSSOLH-UHFFFAOYSA-O	1	0	578.639	3.140	50	30		KGEARO
COc1ccc(C(=O)C(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[n+]2ccc(N(C)C)cc2)cc1	ZINC000097981946	553998245	/nfs/dbraw/zinc/99/82/45/553998245.db2.gz	ZOCWVEDGWMOSAI-UHFFFAOYSA-O	1	0	555.702	3.121	50	30		KGEARO
CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000098045739	554133554	/nfs/dbraw/zinc/13/35/54/554133554.db2.gz	HQZOBGGEEOQUSX-RUZDIDTESA-N	1	0	541.670	3.400	50	30		KGEARO
CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000098045740	554133558	/nfs/dbraw/zinc/13/35/58/554133558.db2.gz	HQZOBGGEEOQUSX-VWLOTQADSA-N	1	0	541.670	3.400	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc(Br)c1O	ZINC000098046602	554141258	/nfs/dbraw/zinc/14/12/58/554141258.db2.gz	FLIREKGMZSGVMI-HXUWFJFHSA-N	1	0	533.375	3.074	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc(Br)c1O	ZINC000098046603	554141176	/nfs/dbraw/zinc/14/11/76/554141176.db2.gz	FLIREKGMZSGVMI-FQEVSTJZSA-N	1	0	533.375	3.074	50	30		KGEARO
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000098046801	554143816	/nfs/dbraw/zinc/14/38/16/554143816.db2.gz	VWJWRXBEHFNDGO-HKBQPEDESA-N	1	0	594.734	3.302	50	30		KGEARO
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000098046802	554143880	/nfs/dbraw/zinc/14/38/80/554143880.db2.gz	VWJWRXBEHFNDGO-WJOKGBTCSA-N	1	0	594.734	3.302	50	30		KGEARO
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000098046884	554144747	/nfs/dbraw/zinc/14/47/47/554144747.db2.gz	UPIUXUOAAHTSQH-HKBQPEDESA-N	1	0	594.734	3.302	50	30		KGEARO
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000098046885	554144828	/nfs/dbraw/zinc/14/48/28/554144828.db2.gz	UPIUXUOAAHTSQH-WJOKGBTCSA-N	1	0	594.734	3.302	50	30		KGEARO
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000098046888	554144796	/nfs/dbraw/zinc/14/47/96/554144796.db2.gz	ORKKPOCHSNXFAL-WJOKGBTCSA-N	1	0	592.718	3.078	50	30		KGEARO
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000098046889	554144701	/nfs/dbraw/zinc/14/47/01/554144701.db2.gz	ORKKPOCHSNXFAL-HKBQPEDESA-N	1	0	592.718	3.078	50	30		KGEARO
CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000098046927	554145056	/nfs/dbraw/zinc/14/50/56/554145056.db2.gz	QTUMVERORAUJPW-HKBQPEDESA-N	1	0	594.734	3.302	50	30		KGEARO
CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000098046928	554145026	/nfs/dbraw/zinc/14/50/26/554145026.db2.gz	QTUMVERORAUJPW-WJOKGBTCSA-N	1	0	594.734	3.302	50	30		KGEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@]12c1ccccc1N(Cc1ccccc1F)C2=O	ZINC000098047221	554148012	/nfs/dbraw/zinc/14/80/12/554148012.db2.gz	WLNITZZNEUUHFG-UUWRZZSWSA-N	1	0	662.740	3.078	50	30		KGEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@]12c1ccccc1N(Cc1ccccc1F)C2=O	ZINC000098047222	554148035	/nfs/dbraw/zinc/14/80/35/554148035.db2.gz	WLNITZZNEUUHFG-UMSFTDKQSA-N	1	0	662.740	3.078	50	30		KGEARO
CCOc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000098047947	554158132	/nfs/dbraw/zinc/15/81/32/554158132.db2.gz	LJOBBVGFEYZHCV-RUZDIDTESA-N	1	0	541.670	3.400	50	30		KGEARO
CCOc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000098047948	554158165	/nfs/dbraw/zinc/15/81/65/554158165.db2.gz	LJOBBVGFEYZHCV-VWLOTQADSA-N	1	0	541.670	3.400	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Br)cc1	ZINC000098050317	554173653	/nfs/dbraw/zinc/17/36/53/554173653.db2.gz	ZIVBTXVHAJHNHG-XMMPIXPASA-N	1	0	606.539	3.390	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000098050318	554173607	/nfs/dbraw/zinc/17/36/07/554173607.db2.gz	ZIVBTXVHAJHNHG-DEOSSOPVSA-N	1	0	606.539	3.390	50	30		KGEARO
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC	ZINC000098050332	554173983	/nfs/dbraw/zinc/17/39/83/554173983.db2.gz	HYGNCQGBVMAAAL-RUZDIDTESA-N	1	0	557.669	3.040	50	30		KGEARO
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC	ZINC000098050333	554174037	/nfs/dbraw/zinc/17/40/37/554174037.db2.gz	HYGNCQGBVMAAAL-VWLOTQADSA-N	1	0	557.669	3.040	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCC3)[C@@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	ZINC000100254985	554263770	/nfs/dbraw/zinc/26/37/70/554263770.db2.gz	BODUWQAHSZBOPT-JOCHJYFZSA-N	1	0	540.569	3.124	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCC3)[C@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	ZINC000100254989	554263716	/nfs/dbraw/zinc/26/37/16/554263716.db2.gz	BODUWQAHSZBOPT-QFIPXVFZSA-N	1	0	540.569	3.124	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CC[NH+]2CCCC2)c(OC)c2c1OCO2	ZINC000100255002	554263796	/nfs/dbraw/zinc/26/37/96/554263796.db2.gz	AZXASKBGEKFQKS-JOCHJYFZSA-N	1	0	540.569	3.124	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CC[NH+]2CCCC2)c(OC)c2c1OCO2	ZINC000100255007	554263712	/nfs/dbraw/zinc/26/37/12/554263712.db2.gz	AZXASKBGEKFQKS-QFIPXVFZSA-N	1	0	540.569	3.124	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1OC	ZINC000100678405	554445050	/nfs/dbraw/zinc/44/50/50/554445050.db2.gz	VKHJVSJSBCLDGE-HXUWFJFHSA-N	1	0	535.391	3.320	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1OC	ZINC000100678408	554445040	/nfs/dbraw/zinc/44/50/40/554445040.db2.gz	VKHJVSJSBCLDGE-FQEVSTJZSA-N	1	0	535.391	3.320	50	30		KGEARO
CC[NH+]1CCN(c2c(/C=C3\SC(=S)N(CCc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	ZINC000100912953	554518627	/nfs/dbraw/zinc/51/86/27/554518627.db2.gz	ZBHGLFQRXOWXJV-KQWNVCNZSA-N	1	0	537.711	3.160	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC	ZINC000102515822	554947946	/nfs/dbraw/zinc/94/79/46/554947946.db2.gz	IAQVWOXEUCMERK-BUANBSPESA-N	1	0	508.575	3.042	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC	ZINC000102515830	554947790	/nfs/dbraw/zinc/94/77/90/554947790.db2.gz	IAQVWOXEUCMERK-COUQNMRISA-N	1	0	508.575	3.042	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C	ZINC000102520033	554949378	/nfs/dbraw/zinc/94/93/78/554949378.db2.gz	SDFLFVSHVQQACN-BUANBSPESA-N	1	0	543.617	3.207	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C	ZINC000102520042	554949285	/nfs/dbraw/zinc/94/92/85/554949285.db2.gz	SDFLFVSHVQQACN-COUQNMRISA-N	1	0	543.617	3.207	50	30		KGEARO
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+](C)C)N2[C@H]1c1cccc(OC)c1OC	ZINC000102528253	554953037	/nfs/dbraw/zinc/95/30/37/554953037.db2.gz	LTOCHDGGMJPTAH-QFIPXVFZSA-N	1	0	500.621	3.076	50	30		KGEARO
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+](C)C)N2[C@@H]1c1cccc(OC)c1OC	ZINC000102528257	554953014	/nfs/dbraw/zinc/95/30/14/554953014.db2.gz	LTOCHDGGMJPTAH-JOCHJYFZSA-N	1	0	500.621	3.076	50	30		KGEARO
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+](C)C)N2[C@H]1c1ccc(OC)c(OC)c1	ZINC000102531138	554953917	/nfs/dbraw/zinc/95/39/17/554953917.db2.gz	BVYWUMITBZOOKM-QHCPKHFHSA-N	1	0	500.621	3.076	50	30		KGEARO
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+](C)C)N2[C@@H]1c1ccc(OC)c(OC)c1	ZINC000102531143	554953915	/nfs/dbraw/zinc/95/39/15/554953915.db2.gz	BVYWUMITBZOOKM-HSZRJFAPSA-N	1	0	500.621	3.076	50	30		KGEARO
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+](C)C)N2[C@H]1c1cc(OC)cc(OC)c1	ZINC000102531399	554954205	/nfs/dbraw/zinc/95/42/05/554954205.db2.gz	CGBQVJZZVSVWGT-QHCPKHFHSA-N	1	0	500.621	3.076	50	30		KGEARO
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+](C)C)N2[C@@H]1c1cc(OC)cc(OC)c1	ZINC000102531403	554954220	/nfs/dbraw/zinc/95/42/20/554954220.db2.gz	CGBQVJZZVSVWGT-HSZRJFAPSA-N	1	0	500.621	3.076	50	30		KGEARO
C=C(C)[C@@H]1CC=C(C[N@@H+]2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1	ZINC000102706539	555015136	/nfs/dbraw/zinc/01/51/36/555015136.db2.gz	FAJNFQIXNWUSNJ-JBBQQGGESA-N	1	0	536.652	3.471	50	30		KGEARO
Cc1cc(N2CC[NH+](C)CC2)ccc1N(S(=O)(=O)c1ccc(C#N)cc1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000102853542	555086833	/nfs/dbraw/zinc/08/68/33/555086833.db2.gz	XXHKXCVJPSRIFM-UHFFFAOYSA-N	1	0	535.651	3.074	50	30		KGEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000102857186	555088567	/nfs/dbraw/zinc/08/85/67/555088567.db2.gz	WUTBFSJQLWWOBG-AYWGPLOBSA-N	1	0	514.575	3.103	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCCC3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102861281	555091229	/nfs/dbraw/zinc/09/12/29/555091229.db2.gz	FGJOYUPUGBGRRB-AYWGPLOBSA-N	1	0	532.062	3.498	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCCCC3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102861283	555091522	/nfs/dbraw/zinc/09/15/22/555091522.db2.gz	FGJOYUPUGBGRRB-ZHHPLPSFSA-N	1	0	532.062	3.498	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC	ZINC000102863565	555093648	/nfs/dbraw/zinc/09/36/48/555093648.db2.gz	UDZXLBHXUFUEAI-NXLSWJSLSA-N	1	0	520.586	3.190	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC	ZINC000102863568	555093588	/nfs/dbraw/zinc/09/35/88/555093588.db2.gz	UDZXLBHXUFUEAI-SBXHHDGASA-N	1	0	520.586	3.190	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc(Br)c1O	ZINC000102866459	555095833	/nfs/dbraw/zinc/09/58/33/555095833.db2.gz	QJLQYXRWMKLTHY-JBCNATCCSA-N	1	0	547.402	3.308	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)cc(Br)c1O	ZINC000102866462	555095742	/nfs/dbraw/zinc/09/57/42/555095742.db2.gz	QJLQYXRWMKLTHY-MRJHHRETSA-N	1	0	547.402	3.308	50	30		KGEARO
COC(=O)c1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000102872758	555103130	/nfs/dbraw/zinc/10/31/30/555103130.db2.gz	ZABWNFSUDUFIAK-NXLSWJSLSA-N	1	0	502.571	3.341	50	30		KGEARO
COC(=O)c1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000102872761	555103473	/nfs/dbraw/zinc/10/34/73/555103473.db2.gz	ZABWNFSUDUFIAK-SBXHHDGASA-N	1	0	502.571	3.341	50	30		KGEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c1C	ZINC000102873437	555103809	/nfs/dbraw/zinc/10/38/09/555103809.db2.gz	KPEOLWIPEMPQMF-ZMESVYRVSA-N	1	0	504.381	3.164	50	30		KGEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c1C	ZINC000102873442	555103815	/nfs/dbraw/zinc/10/38/15/555103815.db2.gz	KPEOLWIPEMPQMF-WENBPLFZSA-N	1	0	504.381	3.164	50	30		KGEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cc(OC)ccc1OC	ZINC000102875645	555105898	/nfs/dbraw/zinc/10/58/98/555105898.db2.gz	PAGHKFSFEQAXQL-COUQNMRISA-N	1	0	513.591	3.199	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)c1C	ZINC000102878457	555107715	/nfs/dbraw/zinc/10/77/15/555107715.db2.gz	SNWJWCWKVOBMOA-HFEWCJDKSA-N	1	0	513.591	3.199	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)c1C	ZINC000102878460	555107730	/nfs/dbraw/zinc/10/77/30/555107730.db2.gz	SNWJWCWKVOBMOA-IAMBOQNYSA-N	1	0	513.591	3.199	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)c1C	ZINC000102879126	555108171	/nfs/dbraw/zinc/10/81/71/555108171.db2.gz	PKIFDGZZWHDTLB-BUANBSPESA-N	1	0	513.591	3.199	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)c1C	ZINC000102879128	555108346	/nfs/dbraw/zinc/10/83/46/555108346.db2.gz	PKIFDGZZWHDTLB-COUQNMRISA-N	1	0	513.591	3.199	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC	ZINC000102882551	555110769	/nfs/dbraw/zinc/11/07/69/555110769.db2.gz	SVPFFHSANBKREY-BUANBSPESA-N	1	0	522.602	3.350	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC	ZINC000102882553	555110806	/nfs/dbraw/zinc/11/08/06/555110806.db2.gz	SVPFFHSANBKREY-COUQNMRISA-N	1	0	522.602	3.350	50	30		KGEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1	ZINC000102885223	555115107	/nfs/dbraw/zinc/11/51/07/555115107.db2.gz	LEFHRISQBPKKLE-SBXHHDGASA-N	1	0	508.571	3.398	50	30		KGEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000102885225	555115089	/nfs/dbraw/zinc/11/50/89/555115089.db2.gz	LEFHRISQBPKKLE-NXLSWJSLSA-N	1	0	508.571	3.398	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc(Br)c1O	ZINC000102885578	555115802	/nfs/dbraw/zinc/11/58/02/555115802.db2.gz	TXNOKYLXIYATFB-CGOGNACUSA-N	1	0	531.403	3.470	50	30		KGEARO
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc(Br)c1O	ZINC000102885581	555115735	/nfs/dbraw/zinc/11/57/35/555115735.db2.gz	TXNOKYLXIYATFB-RQBWANKVSA-N	1	0	531.403	3.470	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc(Br)c1O	ZINC000102885584	555115714	/nfs/dbraw/zinc/11/57/14/555115714.db2.gz	TXNOKYLXIYATFB-IWUDECAASA-N	1	0	531.403	3.470	50	30		KGEARO
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc(Br)c1O	ZINC000102885585	555115721	/nfs/dbraw/zinc/11/57/21/555115721.db2.gz	TXNOKYLXIYATFB-HJFSGKHBSA-N	1	0	531.403	3.470	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1	ZINC000102895292	555133983	/nfs/dbraw/zinc/13/39/83/555133983.db2.gz	OTNNOZHZMUGZSK-JBCNATCCSA-N	1	0	550.475	3.073	50	30		KGEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1	ZINC000102895293	555134038	/nfs/dbraw/zinc/13/40/38/555134038.db2.gz	OTNNOZHZMUGZSK-MRJHHRETSA-N	1	0	550.475	3.073	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	ZINC000102931140	555158248	/nfs/dbraw/zinc/15/82/48/555158248.db2.gz	QSTVWBZAQHPRCN-BUANBSPESA-N	1	0	513.591	3.199	50	30		KGEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	ZINC000102931144	555158180	/nfs/dbraw/zinc/15/81/80/555158180.db2.gz	QSTVWBZAQHPRCN-COUQNMRISA-N	1	0	513.591	3.199	50	30		KGEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)c1C	ZINC000102931803	555159358	/nfs/dbraw/zinc/15/93/58/555159358.db2.gz	OTJKXSNUPJZOJG-ZMESVYRVSA-N	1	0	504.381	3.164	50	30		KGEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c1C	ZINC000102931806	555159401	/nfs/dbraw/zinc/15/94/01/555159401.db2.gz	OTJKXSNUPJZOJG-WENBPLFZSA-N	1	0	504.381	3.164	50	30		KGEARO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000150347883	571460987	/nfs/dbraw/zinc/46/09/87/571460987.db2.gz	ARINLTOTRWAKHM-ZMXFRYNQSA-N	1	0	693.774	3.255	50	30		KGEARO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000150347885	571460953	/nfs/dbraw/zinc/46/09/53/571460953.db2.gz	ARINLTOTRWAKHM-PXVVQUJSSA-N	1	0	693.774	3.255	50	30		KGEARO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000150347888	571461002	/nfs/dbraw/zinc/46/10/02/571461002.db2.gz	ARINLTOTRWAKHM-BNCQOPSTSA-N	1	0	693.774	3.255	50	30		KGEARO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000150347889	571461025	/nfs/dbraw/zinc/46/10/25/571461025.db2.gz	ARINLTOTRWAKHM-IAGVQPJWSA-N	1	0	693.774	3.255	50	30		KGEARO
COc1ccc([C@@](C#N)(CCC[NH2+]CCNC(=O)c2ccc(Cl)cc2S(N)(=O)=O)C(C)C)cc1OC	ZINC000198700715	571568550	/nfs/dbraw/zinc/56/85/50/571568550.db2.gz	XCTIOWNNOUUGLF-RUZDIDTESA-N	1	0	537.082	3.222	50	30		KGEARO
COc1ccc([C@](C#N)(CCC[NH2+]CCNC(=O)c2ccc(Cl)cc2S(N)(=O)=O)C(C)C)cc1OC	ZINC000198700729	571568538	/nfs/dbraw/zinc/56/85/38/571568538.db2.gz	XCTIOWNNOUUGLF-VWLOTQADSA-N	1	0	537.082	3.222	50	30		KGEARO
CCc1[nH+]c2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1	ZINC000217781414	562877789	/nfs/dbraw/zinc/87/77/89/562877789.db2.gz	REQQVBGILUTQNN-UHFFFAOYSA-N	1	0	588.713	3.432	50	30	in-vitro	KGEARO
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)c(OC)c2OC)OCO3)C1	ZINC000252441516	572261030	/nfs/dbraw/zinc/26/10/30/572261030.db2.gz	ZYVVJDZOGPQQFM-SASRDABRSA-N	1	0	514.551	3.022	50	30		KGEARO
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)c(OC)c2OC)OCO3)C1	ZINC000252441517	572260997	/nfs/dbraw/zinc/26/09/97/572260997.db2.gz	ZYVVJDZOGPQQFM-UQJBAWBLSA-N	1	0	514.551	3.022	50	30		KGEARO
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	ZINC000253498948	572292976	/nfs/dbraw/zinc/29/29/76/572292976.db2.gz	BPEFBUCRELMZJR-IVEKUJSWSA-N	1	0	644.850	3.137	50	30		KGEARO
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	ZINC000253498952	572292999	/nfs/dbraw/zinc/29/29/99/572292999.db2.gz	BPEFBUCRELMZJR-SNWQRDAMSA-N	1	0	644.850	3.137	50	30		KGEARO
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O	ZINC000253498956	572293093	/nfs/dbraw/zinc/29/30/93/572293093.db2.gz	BPEFBUCRELMZJR-WAEPXUEISA-N	1	0	644.850	3.137	50	30		KGEARO
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	ZINC000253498960	572293061	/nfs/dbraw/zinc/29/30/61/572293061.db2.gz	BPEFBUCRELMZJR-ZVMMUCEPSA-N	1	0	644.850	3.137	50	30		KGEARO
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O	ZINC000253504261	572296541	/nfs/dbraw/zinc/29/65/41/572296541.db2.gz	BPEFBUCRELMZJR-FCANJRRSSA-N	1	0	644.850	3.137	50	30		KGEARO
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O	ZINC000253504262	572296513	/nfs/dbraw/zinc/29/65/13/572296513.db2.gz	BPEFBUCRELMZJR-IAZCVKEBSA-N	1	0	644.850	3.137	50	30		KGEARO
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O	ZINC000253504270	572296498	/nfs/dbraw/zinc/29/64/98/572296498.db2.gz	BPEFBUCRELMZJR-LFZLECFQSA-N	1	0	644.850	3.137	50	30		KGEARO
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CC[NH+]4CCCCC4)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O	ZINC000253504275	572296531	/nfs/dbraw/zinc/29/65/31/572296531.db2.gz	BPEFBUCRELMZJR-YGUQHDCQSA-N	1	0	644.850	3.137	50	30		KGEARO
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CCCC(N)=[NH2+])C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533100	572299206	/nfs/dbraw/zinc/29/92/06/572299206.db2.gz	AJKMRZLROUQYQK-DSZGMCKYSA-N	1	0	540.705	3.450	50	30		KGEARO
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CCCC(N)=[NH2+])C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533104	572299237	/nfs/dbraw/zinc/29/92/37/572299237.db2.gz	AJKMRZLROUQYQK-JSVFEDEGSA-N	1	0	540.705	3.450	50	30		KGEARO
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CCCC(N)=[NH2+])C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533106	572299236	/nfs/dbraw/zinc/29/92/36/572299236.db2.gz	AJKMRZLROUQYQK-VURJAMPDSA-N	1	0	540.705	3.450	50	30		KGEARO
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CCCC(N)=[NH2+])C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533108	572299225	/nfs/dbraw/zinc/29/92/25/572299225.db2.gz	AJKMRZLROUQYQK-XUKXQPBLSA-N	1	0	540.705	3.450	50	30		KGEARO
CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O	ZINC000952857340	1059590919	/nfs/dbraw/zinc/59/09/19/1059590919.db2.gz	FDMAJMSXHBPWJP-AABXGLIISA-N	1	0	714.864	3.055	50	30		KGEARO
C=CCC(C)(C)C[N@@H+]1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(ccc2OC)CCC(=O)NCCC1	ZINC000952864714	1059629400	/nfs/dbraw/zinc/62/94/00/1059629400.db2.gz	LOGUMNGIYLAXBF-QHCPKHFHSA-N	1	0	544.737	3.174	50	30		KGEARO