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)c1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000008816976	553152320	/nfs/dbraw/zinc/15/23/20/553152320.db2.gz	PZSBAFQWQSAPBQ-XMMPIXPASA-N	0	3	502.571	3.497	50	30		KGEAHN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000008817131	553152312	/nfs/dbraw/zinc/15/23/12/553152312.db2.gz	QYTRRNCJJRSUSO-SBXHHDGASA-N	0	3	529.659	3.099	50	30		KGEAHN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000008817132	553152342	/nfs/dbraw/zinc/15/23/42/553152342.db2.gz	QYTRRNCJJRSUSO-NXLSWJSLSA-N	0	3	529.659	3.099	50	30		KGEAHN
COC(=O)c1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000008818003	553153435	/nfs/dbraw/zinc/15/34/35/553153435.db2.gz	PZSBAFQWQSAPBQ-DEOSSOPVSA-N	0	3	502.571	3.497	50	30		KGEAHN
Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1	ZINC000008836810	553163503	/nfs/dbraw/zinc/16/35/03/553163503.db2.gz	QCAWVMVPYWZRGL-SBXHHDGASA-N	0	3	511.644	3.153	50	30		KGEAHN
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1	ZINC000008836811	553163428	/nfs/dbraw/zinc/16/34/28/553163428.db2.gz	QCAWVMVPYWZRGL-NXLSWJSLSA-N	0	3	511.644	3.153	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC	ZINC000008898839	553180409	/nfs/dbraw/zinc/18/04/09/553180409.db2.gz	PAGHKFSFEQAXQL-BUANBSPESA-N	0	3	513.591	3.199	50	30		KGEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000008904974	553183737	/nfs/dbraw/zinc/18/37/37/553183737.db2.gz	WUTBFSJQLWWOBG-ZHHPLPSFSA-N	0	3	514.575	3.103	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1OC	ZINC000008921113	553189484	/nfs/dbraw/zinc/18/94/84/553189484.db2.gz	DBMQRDLLDHMJGB-IAMBOQNYSA-N	0	3	513.591	3.199	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1OC	ZINC000008921116	553189417	/nfs/dbraw/zinc/18/94/17/553189417.db2.gz	DBMQRDLLDHMJGB-HFEWCJDKSA-N	0	3	513.591	3.199	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	ZINC000008987579	553196584	/nfs/dbraw/zinc/19/65/84/553196584.db2.gz	HAQNTHSZBGVTQQ-QHCPKHFHSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	ZINC000008987583	553196613	/nfs/dbraw/zinc/19/66/13/553196613.db2.gz	HAQNTHSZBGVTQQ-HSZRJFAPSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCN(C)C	ZINC000009015076	553200353	/nfs/dbraw/zinc/20/03/53/553200353.db2.gz	SPSUTUQIKJSWMB-YCRBRLKKSA-N	0	3	519.598	3.132	50	30		KGEAHN
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCN(C)C	ZINC000009015077	553200366	/nfs/dbraw/zinc/20/03/66/553200366.db2.gz	SPSUTUQIKJSWMB-QAMYEIQESA-N	0	3	519.598	3.132	50	30		KGEAHN
COc1cc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	ZINC000009044003	553203063	/nfs/dbraw/zinc/20/30/63/553203063.db2.gz	NMQYTFHJGXFLRB-QHCPKHFHSA-N	0	3	508.575	3.199	50	30		KGEAHN
COc1cc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	ZINC000009123628	553212331	/nfs/dbraw/zinc/21/23/31/553212331.db2.gz	NMQYTFHJGXFLRB-HSZRJFAPSA-N	0	3	508.575	3.199	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1C	ZINC000009123679	553212546	/nfs/dbraw/zinc/21/25/46/553212546.db2.gz	BMARPNVISYXMSN-QHCPKHFHSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1C	ZINC000009123680	553212613	/nfs/dbraw/zinc/21/26/13/553212613.db2.gz	BMARPNVISYXMSN-HSZRJFAPSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(=O)OC)cc2)c1C	ZINC000009173661	553215934	/nfs/dbraw/zinc/21/59/34/553215934.db2.gz	XMTHIUSJNYBJRN-QFIPXVFZSA-N	0	3	511.575	3.125	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)c1C	ZINC000009173669	553215945	/nfs/dbraw/zinc/21/59/45/553215945.db2.gz	XMTHIUSJNYBJRN-JOCHJYFZSA-N	0	3	511.575	3.125	50	30		KGEAHN
CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000009233722	553224567	/nfs/dbraw/zinc/22/45/67/553224567.db2.gz	DWUNBRCSXKQJMA-QHCPKHFHSA-N	0	3	515.607	3.140	50	30		KGEAHN
CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000009233725	553224544	/nfs/dbraw/zinc/22/45/44/553224544.db2.gz	DWUNBRCSXKQJMA-HSZRJFAPSA-N	0	3	515.607	3.140	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C	ZINC000009271347	553230683	/nfs/dbraw/zinc/23/06/83/553230683.db2.gz	KLXVSZQGCBBFPV-QFIPXVFZSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C	ZINC000009271348	553230761	/nfs/dbraw/zinc/23/07/61/553230761.db2.gz	KLXVSZQGCBBFPV-JOCHJYFZSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000016735065	553578686	/nfs/dbraw/zinc/57/86/86/553578686.db2.gz	QOQFFGIKFUZGME-DEOSSOPVSA-N	0	3	526.586	3.404	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000016735067	553578623	/nfs/dbraw/zinc/57/86/23/553578623.db2.gz	QOQFFGIKFUZGME-XMMPIXPASA-N	0	3	526.586	3.404	50	30		KGEAHN
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCN(C)C	ZINC000019897762	553632078	/nfs/dbraw/zinc/63/20/78/553632078.db2.gz	QQIBLBHFVFKDBU-GDLZYMKVSA-N	0	3	519.598	3.289	50	30		KGEAHN
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCN(C)C	ZINC000019897764	553632102	/nfs/dbraw/zinc/63/21/02/553632102.db2.gz	QQIBLBHFVFKDBU-LJAQVGFWSA-N	0	3	519.598	3.289	50	30		KGEAHN
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1	ZINC000019939525	553638199	/nfs/dbraw/zinc/63/81/99/553638199.db2.gz	DYPOQOGUZPIXBJ-DEOSSOPVSA-N	0	3	527.643	3.010	50	30		KGEAHN
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1	ZINC000019939526	553638165	/nfs/dbraw/zinc/63/81/65/553638165.db2.gz	DYPOQOGUZPIXBJ-XMMPIXPASA-N	0	3	527.643	3.010	50	30		KGEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000020024177	553663156	/nfs/dbraw/zinc/66/31/56/553663156.db2.gz	JKUHWDRDDIBECL-NRFANRHFSA-N	0	3	506.024	3.120	50	30		KGEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000020024181	553663169	/nfs/dbraw/zinc/66/31/69/553663169.db2.gz	JKUHWDRDDIBECL-OAQYLSRUSA-N	0	3	506.024	3.120	50	30		KGEAHN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000020029318	553664156	/nfs/dbraw/zinc/66/41/56/553664156.db2.gz	DTQMRRUENUKDBI-DEOSSOPVSA-N	0	3	529.659	3.256	50	30		KGEAHN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000020029319	553664158	/nfs/dbraw/zinc/66/41/58/553664158.db2.gz	DTQMRRUENUKDBI-XMMPIXPASA-N	0	3	529.659	3.256	50	30		KGEAHN
Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1	ZINC000020029663	553664068	/nfs/dbraw/zinc/66/40/68/553664068.db2.gz	KHIHUJXNVLVTGP-XMMPIXPASA-N	0	3	511.644	3.310	50	30		KGEAHN
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1	ZINC000020029664	553664058	/nfs/dbraw/zinc/66/40/58/553664058.db2.gz	KHIHUJXNVLVTGP-DEOSSOPVSA-N	0	3	511.644	3.310	50	30		KGEAHN
N#Cc1ccccc1Cn1c2ccccc2c(=O)n(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c1=O	ZINC000020152716	553596620	/nfs/dbraw/zinc/59/66/20/553596620.db2.gz	MYUJBAWMARZPSX-UHFFFAOYSA-N	0	3	521.621	3.254	50	30		KGEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000020170986	553602017	/nfs/dbraw/zinc/60/20/17/553602017.db2.gz	HBXLFKUBEZJSMV-HSZRJFAPSA-N	0	3	514.575	3.260	50	30		KGEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000020170987	553602138	/nfs/dbraw/zinc/60/21/38/553602138.db2.gz	HBXLFKUBEZJSMV-QHCPKHFHSA-N	0	3	514.575	3.260	50	30		KGEAHN
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	ZINC000020192170	553606187	/nfs/dbraw/zinc/60/61/87/553606187.db2.gz	YIGCZLNAFMMSSX-QHCPKHFHSA-N	0	3	512.559	3.014	50	30		KGEAHN
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	ZINC000020192178	553606272	/nfs/dbraw/zinc/60/62/72/553606272.db2.gz	YIGCZLNAFMMSSX-HSZRJFAPSA-N	0	3	512.559	3.014	50	30		KGEAHN
CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000020193089	553606136	/nfs/dbraw/zinc/60/61/36/553606136.db2.gz	CYCFPNRTZPHXNZ-QHCPKHFHSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000020193092	553606215	/nfs/dbraw/zinc/60/62/15/553606215.db2.gz	CYCFPNRTZPHXNZ-HSZRJFAPSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000020193200	553606232	/nfs/dbraw/zinc/60/62/32/553606232.db2.gz	DZXAGURQVFXMIH-QHCPKHFHSA-N	0	3	512.559	3.361	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000020193202	553606210	/nfs/dbraw/zinc/60/62/10/553606210.db2.gz	DZXAGURQVFXMIH-HSZRJFAPSA-N	0	3	512.559	3.361	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000020219711	553615498	/nfs/dbraw/zinc/61/54/98/553615498.db2.gz	NGEXLWRZUIWHML-QFIPXVFZSA-N	0	3	511.575	3.125	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(=O)OC)cc1	ZINC000020219712	553615463	/nfs/dbraw/zinc/61/54/63/553615463.db2.gz	NGEXLWRZUIWHML-JOCHJYFZSA-N	0	3	511.575	3.125	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1OC	ZINC000020219727	553615468	/nfs/dbraw/zinc/61/54/68/553615468.db2.gz	BQSHHSYZUYIVHW-QFIPXVFZSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1OC	ZINC000020219728	553615426	/nfs/dbraw/zinc/61/54/26/553615426.db2.gz	BQSHHSYZUYIVHW-JOCHJYFZSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC	ZINC000020219729	553615389	/nfs/dbraw/zinc/61/53/89/553615389.db2.gz	YOGHJQNYKGGCIS-QHCPKHFHSA-N	0	3	513.591	3.355	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cc(OC)ccc1OC	ZINC000020219730	553615418	/nfs/dbraw/zinc/61/54/18/553615418.db2.gz	YOGHJQNYKGGCIS-HSZRJFAPSA-N	0	3	513.591	3.355	50	30		KGEAHN
CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000021487007	553710188	/nfs/dbraw/zinc/71/01/88/553710188.db2.gz	JQWYENSGQUWTFC-QHCPKHFHSA-N	0	3	513.660	3.374	50	30		KGEAHN
CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000021487008	553710185	/nfs/dbraw/zinc/71/01/85/553710185.db2.gz	JQWYENSGQUWTFC-HSZRJFAPSA-N	0	3	513.660	3.374	50	30		KGEAHN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN(C)C	ZINC000024147271	553789407	/nfs/dbraw/zinc/78/94/07/553789407.db2.gz	IQYMOACPSCNVDS-RBSBEOHCSA-N	0	3	503.599	3.451	50	30		KGEAHN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN(C)C	ZINC000024147275	553789411	/nfs/dbraw/zinc/78/94/11/553789411.db2.gz	IQYMOACPSCNVDS-YRVHBCJASA-N	0	3	503.599	3.451	50	30		KGEAHN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN(C)C	ZINC000024147279	553789359	/nfs/dbraw/zinc/78/93/59/553789359.db2.gz	IQYMOACPSCNVDS-LDLUVENISA-N	0	3	503.599	3.451	50	30		KGEAHN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN(C)C	ZINC000024147284	553789397	/nfs/dbraw/zinc/78/93/97/553789397.db2.gz	IQYMOACPSCNVDS-LBEKAKSKSA-N	0	3	503.599	3.451	50	30		KGEAHN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN(C)C	ZINC000024193176	553790345	/nfs/dbraw/zinc/79/03/45/553790345.db2.gz	JCOPRPRKZKRTKT-LDLUVENISA-N	0	3	501.583	3.227	50	30		KGEAHN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN(C)C	ZINC000024193177	553790209	/nfs/dbraw/zinc/79/02/09/553790209.db2.gz	JCOPRPRKZKRTKT-RBSBEOHCSA-N	0	3	501.583	3.227	50	30		KGEAHN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN(C)C	ZINC000024193178	553790314	/nfs/dbraw/zinc/79/03/14/553790314.db2.gz	JCOPRPRKZKRTKT-LBEKAKSKSA-N	0	3	501.583	3.227	50	30		KGEAHN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN(C)C	ZINC000024193179	553790356	/nfs/dbraw/zinc/79/03/56/553790356.db2.gz	JCOPRPRKZKRTKT-YRVHBCJASA-N	0	3	501.583	3.227	50	30		KGEAHN
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)CC1	ZINC000038139090	554258811	/nfs/dbraw/zinc/25/88/11/554258811.db2.gz	JLGDBQQJYYMKDF-UHFFFAOYSA-N	0	3	559.714	3.494	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000038146802	554269865	/nfs/dbraw/zinc/26/98/65/554269865.db2.gz	WZGPLJBQCZIKSR-XMMPIXPASA-N	0	3	562.088	3.281	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000038146802	554269862	/nfs/dbraw/zinc/26/98/62/554269862.db2.gz	WZGPLJBQCZIKSR-XMMPIXPASA-N	0	3	562.088	3.281	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000038146803	554269935	/nfs/dbraw/zinc/26/99/35/554269935.db2.gz	WZGPLJBQCZIKSR-DEOSSOPVSA-N	0	3	562.088	3.281	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000038146803	554269932	/nfs/dbraw/zinc/26/99/32/554269932.db2.gz	WZGPLJBQCZIKSR-DEOSSOPVSA-N	0	3	562.088	3.281	50	30		KGEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Br)c1	ZINC000053319108	554336053	/nfs/dbraw/zinc/33/60/53/554336053.db2.gz	YBRPTKOXQIJIIM-NRFANRHFSA-N	0	3	550.475	3.229	50	30		KGEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Br)c1	ZINC000053319109	554335779	/nfs/dbraw/zinc/33/57/79/554335779.db2.gz	YBRPTKOXQIJIIM-OAQYLSRUSA-N	0	3	550.475	3.229	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C	ZINC000097955008	553827462	/nfs/dbraw/zinc/82/74/62/553827462.db2.gz	TWGVGLYJQIRCPO-HSZRJFAPSA-N	0	3	543.617	3.364	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C	ZINC000097955009	553827384	/nfs/dbraw/zinc/82/73/84/553827384.db2.gz	TWGVGLYJQIRCPO-QHCPKHFHSA-N	0	3	543.617	3.364	50	30		KGEAHN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000098045739	554133556	/nfs/dbraw/zinc/13/35/56/554133556.db2.gz	HQZOBGGEEOQUSX-RUZDIDTESA-N	0	3	541.670	3.400	50	30		KGEAHN
CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000098045740	554133559	/nfs/dbraw/zinc/13/35/59/554133559.db2.gz	HQZOBGGEEOQUSX-VWLOTQADSA-N	0	3	541.670	3.400	50	30		KGEAHN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046801	554143818	/nfs/dbraw/zinc/14/38/18/554143818.db2.gz	VWJWRXBEHFNDGO-HKBQPEDESA-N	0	3	594.734	3.302	50	30		KGEAHN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046802	554143881	/nfs/dbraw/zinc/14/38/81/554143881.db2.gz	VWJWRXBEHFNDGO-WJOKGBTCSA-N	0	3	594.734	3.302	50	30		KGEAHN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046884	554144751	/nfs/dbraw/zinc/14/47/51/554144751.db2.gz	UPIUXUOAAHTSQH-HKBQPEDESA-N	0	3	594.734	3.302	50	30		KGEAHN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046885	554144831	/nfs/dbraw/zinc/14/48/31/554144831.db2.gz	UPIUXUOAAHTSQH-WJOKGBTCSA-N	0	3	594.734	3.302	50	30		KGEAHN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046888	554144797	/nfs/dbraw/zinc/14/47/97/554144797.db2.gz	ORKKPOCHSNXFAL-WJOKGBTCSA-N	0	3	592.718	3.078	50	30		KGEAHN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046889	554144706	/nfs/dbraw/zinc/14/47/06/554144706.db2.gz	ORKKPOCHSNXFAL-HKBQPEDESA-N	0	3	592.718	3.078	50	30		KGEAHN
CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046927	554145058	/nfs/dbraw/zinc/14/50/58/554145058.db2.gz	QTUMVERORAUJPW-HKBQPEDESA-N	0	3	594.734	3.302	50	30		KGEAHN
CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)=C(O)C(=O)N2CCCN(C)C	ZINC000098046928	554145028	/nfs/dbraw/zinc/14/50/28/554145028.db2.gz	QTUMVERORAUJPW-WJOKGBTCSA-N	0	3	594.734	3.302	50	30		KGEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@]12c1ccccc1N(Cc1ccccc1F)C2=O	ZINC000098047221	554148014	/nfs/dbraw/zinc/14/80/14/554148014.db2.gz	WLNITZZNEUUHFG-UUWRZZSWSA-N	0	3	662.740	3.078	50	30		KGEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@]12c1ccccc1N(Cc1ccccc1F)C2=O	ZINC000098047222	554148037	/nfs/dbraw/zinc/14/80/37/554148037.db2.gz	WLNITZZNEUUHFG-UMSFTDKQSA-N	0	3	662.740	3.078	50	30		KGEAHN
CCOc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCN(C)C)cc1	ZINC000098047947	554158137	/nfs/dbraw/zinc/15/81/37/554158137.db2.gz	LJOBBVGFEYZHCV-RUZDIDTESA-N	0	3	541.670	3.400	50	30		KGEAHN
CCOc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCN(C)C)cc1	ZINC000098047948	554158170	/nfs/dbraw/zinc/15/81/70/554158170.db2.gz	LJOBBVGFEYZHCV-VWLOTQADSA-N	0	3	541.670	3.400	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Br)cc1	ZINC000098050317	554173658	/nfs/dbraw/zinc/17/36/58/554173658.db2.gz	ZIVBTXVHAJHNHG-XMMPIXPASA-N	0	3	606.539	3.390	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Br)cc1	ZINC000098050317	554173656	/nfs/dbraw/zinc/17/36/56/554173656.db2.gz	ZIVBTXVHAJHNHG-XMMPIXPASA-N	0	3	606.539	3.390	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000098050318	554173613	/nfs/dbraw/zinc/17/36/13/554173613.db2.gz	ZIVBTXVHAJHNHG-DEOSSOPVSA-N	0	3	606.539	3.390	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000098050318	554173610	/nfs/dbraw/zinc/17/36/10/554173610.db2.gz	ZIVBTXVHAJHNHG-DEOSSOPVSA-N	0	3	606.539	3.390	50	30		KGEAHN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000098050332	554173987	/nfs/dbraw/zinc/17/39/87/554173987.db2.gz	HYGNCQGBVMAAAL-RUZDIDTESA-N	0	3	557.669	3.040	50	30		KGEAHN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000098050333	554174041	/nfs/dbraw/zinc/17/40/41/554174041.db2.gz	HYGNCQGBVMAAAL-VWLOTQADSA-N	0	3	557.669	3.040	50	30		KGEAHN
COc1cc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	ZINC000102515822	554947950	/nfs/dbraw/zinc/94/79/50/554947950.db2.gz	IAQVWOXEUCMERK-BUANBSPESA-N	0	3	508.575	3.042	50	30		KGEAHN
COc1cc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	ZINC000102515830	554947795	/nfs/dbraw/zinc/94/77/95/554947795.db2.gz	IAQVWOXEUCMERK-COUQNMRISA-N	0	3	508.575	3.042	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C	ZINC000102520033	554949379	/nfs/dbraw/zinc/94/93/79/554949379.db2.gz	SDFLFVSHVQQACN-BUANBSPESA-N	0	3	543.617	3.207	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C	ZINC000102520042	554949287	/nfs/dbraw/zinc/94/92/87/554949287.db2.gz	SDFLFVSHVQQACN-COUQNMRISA-N	0	3	543.617	3.207	50	30		KGEAHN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@H]1c1cccc(OC)c1OC	ZINC000102528253	554953039	/nfs/dbraw/zinc/95/30/39/554953039.db2.gz	LTOCHDGGMJPTAH-QFIPXVFZSA-N	0	3	500.621	3.076	50	30		KGEAHN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@@H]1c1cccc(OC)c1OC	ZINC000102528257	554953016	/nfs/dbraw/zinc/95/30/16/554953016.db2.gz	LTOCHDGGMJPTAH-JOCHJYFZSA-N	0	3	500.621	3.076	50	30		KGEAHN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@H]1c1ccc(OC)c(OC)c1	ZINC000102531138	554953918	/nfs/dbraw/zinc/95/39/18/554953918.db2.gz	BVYWUMITBZOOKM-QHCPKHFHSA-N	0	3	500.621	3.076	50	30		KGEAHN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@@H]1c1ccc(OC)c(OC)c1	ZINC000102531143	554953916	/nfs/dbraw/zinc/95/39/16/554953916.db2.gz	BVYWUMITBZOOKM-HSZRJFAPSA-N	0	3	500.621	3.076	50	30		KGEAHN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@H]1c1cc(OC)cc(OC)c1	ZINC000102531399	554954209	/nfs/dbraw/zinc/95/42/09/554954209.db2.gz	CGBQVJZZVSVWGT-QHCPKHFHSA-N	0	3	500.621	3.076	50	30		KGEAHN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@@H]1c1cc(OC)cc(OC)c1	ZINC000102531403	554954222	/nfs/dbraw/zinc/95/42/22/554954222.db2.gz	CGBQVJZZVSVWGT-HSZRJFAPSA-N	0	3	500.621	3.076	50	30		KGEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000102857186	555088570	/nfs/dbraw/zinc/08/85/70/555088570.db2.gz	WUTBFSJQLWWOBG-AYWGPLOBSA-N	0	3	514.575	3.103	50	30		KGEAHN
CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102861281	555091234	/nfs/dbraw/zinc/09/12/34/555091234.db2.gz	FGJOYUPUGBGRRB-AYWGPLOBSA-N	0	3	532.062	3.498	50	30		KGEAHN
CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102861283	555091527	/nfs/dbraw/zinc/09/15/27/555091527.db2.gz	FGJOYUPUGBGRRB-ZHHPLPSFSA-N	0	3	532.062	3.498	50	30		KGEAHN
COC(=O)c1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000102872758	555103136	/nfs/dbraw/zinc/10/31/36/555103136.db2.gz	ZABWNFSUDUFIAK-NXLSWJSLSA-N	0	3	502.571	3.341	50	30		KGEAHN
COC(=O)c1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000102872761	555103477	/nfs/dbraw/zinc/10/34/77/555103477.db2.gz	ZABWNFSUDUFIAK-SBXHHDGASA-N	0	3	502.571	3.341	50	30		KGEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cc(OC)ccc1OC	ZINC000102875645	555105900	/nfs/dbraw/zinc/10/59/00/555105900.db2.gz	PAGHKFSFEQAXQL-COUQNMRISA-N	0	3	513.591	3.199	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C	ZINC000102878457	555107717	/nfs/dbraw/zinc/10/77/17/555107717.db2.gz	SNWJWCWKVOBMOA-HFEWCJDKSA-N	0	3	513.591	3.199	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C	ZINC000102878460	555107734	/nfs/dbraw/zinc/10/77/34/555107734.db2.gz	SNWJWCWKVOBMOA-IAMBOQNYSA-N	0	3	513.591	3.199	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1C	ZINC000102879126	555108173	/nfs/dbraw/zinc/10/81/73/555108173.db2.gz	PKIFDGZZWHDTLB-BUANBSPESA-N	0	3	513.591	3.199	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1C	ZINC000102879128	555108349	/nfs/dbraw/zinc/10/83/49/555108349.db2.gz	PKIFDGZZWHDTLB-COUQNMRISA-N	0	3	513.591	3.199	50	30		KGEAHN
COc1cc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	ZINC000102882551	555110771	/nfs/dbraw/zinc/11/07/71/555110771.db2.gz	SVPFFHSANBKREY-BUANBSPESA-N	0	3	522.602	3.350	50	30		KGEAHN
COc1cc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	ZINC000102882553	555110807	/nfs/dbraw/zinc/11/08/07/555110807.db2.gz	SVPFFHSANBKREY-COUQNMRISA-N	0	3	522.602	3.350	50	30		KGEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Br)c1	ZINC000102895292	555133989	/nfs/dbraw/zinc/13/39/89/555133989.db2.gz	OTNNOZHZMUGZSK-JBCNATCCSA-N	0	3	550.475	3.073	50	30		KGEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Br)c1	ZINC000102895293	555134041	/nfs/dbraw/zinc/13/40/41/555134041.db2.gz	OTNNOZHZMUGZSK-MRJHHRETSA-N	0	3	550.475	3.073	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C	ZINC000102931140	555158250	/nfs/dbraw/zinc/15/82/50/555158250.db2.gz	QSTVWBZAQHPRCN-BUANBSPESA-N	0	3	513.591	3.199	50	30		KGEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C	ZINC000102931144	555158186	/nfs/dbraw/zinc/15/81/86/555158186.db2.gz	QSTVWBZAQHPRCN-COUQNMRISA-N	0	3	513.591	3.199	50	30		KGEAHN
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	571460989	/nfs/dbraw/zinc/46/09/89/571460989.db2.gz	ARINLTOTRWAKHM-ZMXFRYNQSA-N	0	3	693.774	3.255	50	30		KGEAHN
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	571460954	/nfs/dbraw/zinc/46/09/54/571460954.db2.gz	ARINLTOTRWAKHM-PXVVQUJSSA-N	0	3	693.774	3.255	50	30		KGEAHN
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	571461004	/nfs/dbraw/zinc/46/10/04/571461004.db2.gz	ARINLTOTRWAKHM-BNCQOPSTSA-N	0	3	693.774	3.255	50	30		KGEAHN
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	571461026	/nfs/dbraw/zinc/46/10/26/571461026.db2.gz	ARINLTOTRWAKHM-IAGVQPJWSA-N	0	3	693.774	3.255	50	30		KGEAHN
N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccco3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccco3)N=C(N)N2)cc1C#N	ZINC000150426957	571491152	/nfs/dbraw/zinc/49/11/52/571491152.db2.gz	UNRHPDAVPKOOCE-ISILISOKSA-N	0	3	720.801	3.496	50	30		KGEAHN
CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1	ZINC000217781414	562877791	/nfs/dbraw/zinc/87/77/91/562877791.db2.gz	REQQVBGILUTQNN-UHFFFAOYSA-N	0	3	588.713	3.432	50	30	in-vitro	KGEAHN