smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@@H](C(=O)N[O-])C(=O)NCCC(c1ccccc1)c1ccccc1	ZINC000028604479	202172889	/nfs/dbraw/zinc/17/28/89/202172889.db2.gz	SECVQWMPWBBUDV-MRXNPFEDSA-N	-1	3	327.384	1.158	1	30		EDEFHM
O=C(CCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N[O-]	ZINC000073129897	203256279	/nfs/dbraw/zinc/25/62/79/203256279.db2.gz	BKEWOAILLVKLTN-UHFFFAOYSA-N	-1	3	344.408	1.902	1	30		EDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CC(C)OC2=O	ZINC000169313403	226240947	/nfs/dbraw/zinc/24/09/47/226240947.db2.gz	FSAADCKCPUPCOH-SZWUGHQSSA-N	-1	3	334.324	1.169	1	30		EDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CC(C)OC2=O	ZINC000169313403	226240951	/nfs/dbraw/zinc/24/09/51/226240951.db2.gz	FSAADCKCPUPCOH-SZWUGHQSSA-N	-1	3	334.324	1.169	1	30		EDEFHM
N[C@@H](CS)C(=O)NCc1cccc(-c2cccc(C(=O)[O-])c2)c1	ZINC000013745441	211630659	/nfs/dbraw/zinc/63/06/59/211630659.db2.gz	HFHBATSYSPNHFQ-HNNXBMFYSA-N	-1	3	330.409	1.925	1	30		EDEFHM
CC(C)CCNC(=O)CNC(=O)[C@H](CC(=O)N[O-])Cc1ccccc1	ZINC000036322523	213084705	/nfs/dbraw/zinc/08/47/05/213084705.db2.gz	QOAFLPMTBHCDPT-HNNXBMFYSA-N	-1	3	349.431	1.019	1	30		EDEFHM
O=C(/C=C/c1ccc(O)c(O)c1)N[C@H](C(=O)N[O-])c1ccccc1	ZINC000072179548	216066041	/nfs/dbraw/zinc/06/60/41/216066041.db2.gz	QIQRMEXUHIWNBG-DYLHUKMJSA-N	-1	3	328.324	1.474	1	30		EDEFHM
C[C@H]1CO[C@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000052996720	214160424	/nfs/dbraw/zinc/16/04/24/214160424.db2.gz	MVPDATBKVYTOSO-FGDXXIHYSA-N	-1	3	348.374	1.255	1	30		EDEFHM
C[C@@H](O)[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-]	ZINC000066076578	215006550	/nfs/dbraw/zinc/00/65/50/215006550.db2.gz	SFYISUPIFOZKLQ-CXAGYDPISA-N	-1	3	338.363	1.071	1	30		EDEFHM
C[C@@H]1CO[C@@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000053006593	214160412	/nfs/dbraw/zinc/16/04/12/214160412.db2.gz	MVPDATBKVYTOSO-IGGJQXEISA-N	-1	3	348.374	1.255	1	30		EDEFHM
CC[C@H](NC1=C(Cl)C(=O)c2c([O-])ccc(O)c2C1=O)C(=O)OC	ZINC000102947514	219243338	/nfs/dbraw/zinc/24/33/38/219243338.db2.gz	JBEAFGMSDGWRDU-LURJTMIESA-N	-1	3	339.731	1.468	1	30		EDEFHM
CC[C@H](NC1=C(Cl)C(=O)c2c(O)ccc([O-])c2C1=O)C(=O)OC	ZINC000102947514	219243341	/nfs/dbraw/zinc/24/33/41/219243341.db2.gz	JBEAFGMSDGWRDU-LURJTMIESA-N	-1	3	339.731	1.468	1	30		EDEFHM
CC(C)[C@H](C(=O)N[O-])N(C)S(=O)(=O)c1ccc2ccccc2c1	ZINC000073169845	216360226	/nfs/dbraw/zinc/36/02/26/216360226.db2.gz	JOOOUNMUHMUOJH-OAHLLOKOSA-N	-1	3	336.413	1.990	1	30		EDEFHM
O=C(N[O-])[C@H]1C[C@@H](c2ccc(OCc3ccccc3)cc2)C(=O)N1	ZINC000003820701	210076670	/nfs/dbraw/zinc/07/66/70/210076670.db2.gz	YASPRBVZHKHORZ-JKSUJKDBSA-N	-1	3	326.352	1.743	1	30		EDEFHM
COCCN1CCN(c2cc([N-]c3ncc(C#N)s3)ncn2)CC1	ZINC000028570140	581096650	/nfs/dbraw/zinc/09/66/50/581096650.db2.gz	OJHUAZLBDXRNHA-UHFFFAOYSA-N	-1	3	345.432	1.317	1	30		EDEFHM
COc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)N[O-])cc1	ZINC000013764073	201914312	/nfs/dbraw/zinc/91/43/12/201914312.db2.gz	YPCPCLGFXANQDQ-UHFFFAOYSA-N	-1	3	330.406	1.237	1	30		EDEFHM
COc1cccc2c1C(=O)C1=C(C[C@H](Cc3nnn[n-]3)O[C@@H]1C)C2=O	ZINC000103236796	204069204	/nfs/dbraw/zinc/06/92/04/204069204.db2.gz	LUSARUKJTCRCLR-RKDXNWHRSA-N	-1	3	340.339	1.304	1	30		EDEFHM
COc1cccc2c1C(=O)C1=C(C[C@H](Cc3nn[n-]n3)O[C@@H]1C)C2=O	ZINC000103236796	204069208	/nfs/dbraw/zinc/06/92/08/204069208.db2.gz	LUSARUKJTCRCLR-RKDXNWHRSA-N	-1	3	340.339	1.304	1	30		EDEFHM
NC(=O)[C@]1(Cc2ccc(OCc3ccccc3)cc2)C[C@H]1C(=O)N[O-]	ZINC000029135305	202181495	/nfs/dbraw/zinc/18/14/95/202181495.db2.gz	KJHGYXBQRZPENB-QFBILLFUSA-N	-1	3	340.379	1.805	1	30		EDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CC(C)OC2=O	ZINC000169313402	226240885	/nfs/dbraw/zinc/24/08/85/226240885.db2.gz	FSAADCKCPUPCOH-FNUNHAAASA-N	-1	3	334.324	1.169	1	30		EDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CC(C)OC2=O	ZINC000169313402	226240888	/nfs/dbraw/zinc/24/08/88/226240888.db2.gz	FSAADCKCPUPCOH-FNUNHAAASA-N	-1	3	334.324	1.169	1	30		EDEFHM
O=C(N[O-])[C@@H]1CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1	ZINC000003817873	210076844	/nfs/dbraw/zinc/07/68/44/210076844.db2.gz	CMALBPMZEURNBK-INIZCTEOSA-N	-1	3	346.408	1.763	1	30		EDEFHM
COC(=O)[C@H]1C=CN(N(C)C)C2=C1C(=O)c1c([O-])cccc1C2=O	ZINC000102953155	219243597	/nfs/dbraw/zinc/24/35/97/219243597.db2.gz	BQUIYVYCBJPAOT-JTQLQIEISA-N	-1	3	328.324	1.120	1	30		EDEFHM
CCc1c([O-])c2c(cc1OC)[C@]1(C[C@@H](O)C(=O)O1)C(OC)=CC2=O	ZINC000103290887	219285434	/nfs/dbraw/zinc/28/54/34/219285434.db2.gz	UKDUEMGCYIGYBD-PIGZYNQJSA-N	-1	3	334.324	1.193	1	30		EDEFHM
C[C@H]1CO[C@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@@H]32	ZINC000052996722	214159942	/nfs/dbraw/zinc/15/99/42/214159942.db2.gz	MVPDATBKVYTOSO-QXKQMHMISA-N	-1	3	348.374	1.255	1	30		EDEFHM
O=C(Cc1csc(NC(=O)c2ccc3ccccc3n2)n1)N[O-]	ZINC000028463873	581101413	/nfs/dbraw/zinc/10/14/13/581101413.db2.gz	LQZBLBMGWWRCRG-UHFFFAOYSA-N	-1	3	328.353	1.992	1	30		EDEFHM
CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[n-]n2)[C@@H]1O	ZINC000003783952	210075310	/nfs/dbraw/zinc/07/53/10/210075310.db2.gz	FZOZPCFRJGWQBW-ZBFHGGJFSA-N	-1	3	325.324	1.345	1	30		EDEFHM
O=C([C@H]1CSC(c2cccc(O)c2O)=N1)N([O-])CCc1c[nH]cn1	ZINC000014421810	560221237	/nfs/dbraw/zinc/22/12/37/560221237.db2.gz	GBKVAPJMXMGXJK-LLVKDONJSA-N	-1	3	348.384	1.143	1	30	in-vitro	EDEFHM
O=C([C@H]1CSC(c2cccc(O)c2O)=N1)N([O-])CCc1cnc[nH]1	ZINC000014421810	560221238	/nfs/dbraw/zinc/22/12/38/560221238.db2.gz	GBKVAPJMXMGXJK-LLVKDONJSA-N	-1	3	348.384	1.143	1	30	in-vitro	EDEFHM
N[C@@H](C(=O)N[O-])C(=O)N(CCc1ccccc1)Cc1ccccc1	ZINC000052971598	214157541	/nfs/dbraw/zinc/15/75/41/214157541.db2.gz	IJKAMZXOXNCVLP-INIZCTEOSA-N	-1	3	327.384	1.091	1	30		EDEFHM
C[C@@](CCc1ccc(-c2ccccc2)cn1)(C(=O)N[O-])S(C)(=O)=O	ZINC000084618638	217621714	/nfs/dbraw/zinc/62/17/14/217621714.db2.gz	LXZXBJSLOPFNQK-QGZVFWFLSA-N	-1	3	348.424	1.990	1	30		EDEFHM
C[C@@H]1CCC(=NNc2ccccc2)c2ncc(C(=O)N[O-])c(=O)n21	ZINC000100761522	219106022	/nfs/dbraw/zinc/10/60/22/219106022.db2.gz	IBDYEIHUMWLPHD-MUSWWTGGSA-N	-1	3	327.344	1.533	1	30		EDEFHM
C[C@@H](O)[C@H](C(=O)N[O-])N1Cc2cc(-c3ccccc3)ccc2C1=O	ZINC000066066207	215005456	/nfs/dbraw/zinc/00/54/56/215005456.db2.gz	BHMWZCACPHNHCA-BDJLRTHQSA-N	-1	3	326.352	1.564	1	30		EDEFHM
O=C([O-])C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNC3CC3)[C@@H]2F)C1=O	ZINC000028868164	212641271	/nfs/dbraw/zinc/64/12/71/212641271.db2.gz	PQOMMALVHVKXBM-GJZGRUSLSA-N	-1	3	336.338	1.624	1	30		EDEFHM
C=C(C)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	ZINC000027619944	212568562	/nfs/dbraw/zinc/56/85/62/212568562.db2.gz	YEABGOYSRWPXJB-UHFFFAOYSA-N	-1	3	332.335	1.134	1	30		EDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])C(C)COC2=O	ZINC000102045478	219182867	/nfs/dbraw/zinc/18/28/67/219182867.db2.gz	CRITYIVQSBBCLE-HNWCRALRSA-N	-1	3	334.324	1.169	1	30		EDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)C(C)COC2=O	ZINC000102045478	219182869	/nfs/dbraw/zinc/18/28/69/219182869.db2.gz	CRITYIVQSBBCLE-HNWCRALRSA-N	-1	3	334.324	1.169	1	30		EDEFHM
C=CCOc1ccc(C2=N[C@H](C(=O)N[O-])CO2)cc1C(F)(F)F	ZINC000013474917	211564334	/nfs/dbraw/zinc/56/43/34/211564334.db2.gz	IRJRUPACTDBKDZ-JTQLQIEISA-N	-1	3	330.262	1.921	1	30		EDEFHM
O=C(N[O-])[C@@H]1COC(c2cnn(-c3ccccc3)c2C(F)(F)F)=N1	ZINC000026849053	202149512	/nfs/dbraw/zinc/14/95/12/202149512.db2.gz	AAXNUNXDIMWRLT-JTQLQIEISA-N	-1	3	340.261	1.542	1	30		EDEFHM
C[C@H]1CCC(=NNc2ccccc2)c2ncc(C(=O)N[O-])c(=O)n21	ZINC000040465678	202440100	/nfs/dbraw/zinc/44/01/00/202440100.db2.gz	IBDYEIHUMWLPHD-AUXBAGKGSA-N	-1	3	327.344	1.533	1	30		EDEFHM
O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(=O)N[O-]	ZINC000072183019	203182803	/nfs/dbraw/zinc/18/28/03/203182803.db2.gz	VOODIHXYCJVUOE-KGXGESDWSA-N	-1	3	342.351	1.344	1	30		EDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CC(C)OC2=O	ZINC000169313404	226240623	/nfs/dbraw/zinc/24/06/23/226240623.db2.gz	FSAADCKCPUPCOH-DGFYBPSUSA-N	-1	3	334.324	1.169	1	30		EDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CC(C)OC2=O	ZINC000169313404	226240625	/nfs/dbraw/zinc/24/06/25/226240625.db2.gz	FSAADCKCPUPCOH-DGFYBPSUSA-N	-1	3	334.324	1.169	1	30		EDEFHM
C[C@@](CCc1ccc(-c2cccnc2)cc1)(C(=O)N[O-])S(C)(=O)=O	ZINC000073295702	216374153	/nfs/dbraw/zinc/37/41/53/216374153.db2.gz	QRJKJRHFZNJBHB-QGZVFWFLSA-N	-1	3	348.424	1.990	1	30		EDEFHM
C=CCOc1ccc(C2=N[C@@H](C(=O)N[O-])CO2)cc1OC(F)(F)F	ZINC000013474881	211563979	/nfs/dbraw/zinc/56/39/79/211563979.db2.gz	FYUILIYKLULJCT-SECBINFHSA-N	-1	3	346.261	1.801	1	30		EDEFHM
N[C@H](C(=O)N[O-])C(=O)N(CCc1ccccc1)Cc1ccccc1	ZINC000035269804	213017440	/nfs/dbraw/zinc/01/74/40/213017440.db2.gz	IJKAMZXOXNCVLP-MRXNPFEDSA-N	-1	3	327.384	1.091	1	30		EDEFHM