smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)N[O-])C(C)(C)C	ZINC000013473801	210063916	/nfs/dbraw/zinc/06/39/16/210063916.db2.gz	IOLRUMINDIUCLJ-RRFJBIMHSA-N	-1	3	395.456	0.170	1	30	in-vivo	GCEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCN(CC)CC[C@H]2C(=O)N[O-])cc1	ZINC000028334653	209179743	/nfs/dbraw/zinc/17/97/43/209179743.db2.gz	KJFHTZIVTSKATM-KRWDZBQOSA-N	-1	3	395.481	0.679	1	30		GCEFHM
COCCNC(=O)N[C@H](C(=O)N(CC(=O)N[O-])CC1CCCC1)C(C)(C)C	ZINC000058538134	205176528	/nfs/dbraw/zinc/17/65/28/205176528.db2.gz	GEBZGSJAHHGWIS-OAHLLOKOSA-N	-1	3	386.493	0.871	1	30		GCEFHM
CCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O	ZINC000003821286	204020383	/nfs/dbraw/zinc/02/03/83/204020383.db2.gz	PYYFTRAOBJSVDA-KGLIPLIRSA-N	-1	3	385.461	0.749	1	30		GCEFHM
CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000013863580	210096558	/nfs/dbraw/zinc/09/65/58/210096558.db2.gz	IKFMCZJWBBXODH-MJBXVCDLSA-N	-1	3	384.477	0.081	1	30		GCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@H](NOC)C[C@@H]2C(=O)N[O-])cc1	ZINC000013803458	210092370	/nfs/dbraw/zinc/09/23/70/210092370.db2.gz	NIUQIJFMBOIHLA-IUODEOHRSA-N	-1	3	387.458	0.654	1	30		GCEFHM
C=C[C@H]1COC(=O)C(C=O)C[C@@H](O)[C@@H]([C@H](C)C(=O)[O-])[C@H](OC(=O)C(=C)CO)C1	ZINC000100003356	291099616	/nfs/dbraw/zinc/09/96/16/291099616.db2.gz	GXAXDQKTBBMKOO-LFTMDZKFSA-N	-1	3	398.408	0.099	1	30	biogenic,in-vitro	GCEFHM
CS(=O)(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-]	ZINC000096910104	212076288	/nfs/dbraw/zinc/07/62/88/212076288.db2.gz	YLCRBTZFEVWZPL-KRWDZBQOSA-N	-1	3	386.429	0.735	1	30		GCEFHM
C#CCNC(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-]	ZINC000096909801	212075883	/nfs/dbraw/zinc/07/58/83/212075883.db2.gz	JLODPOWORIGMEU-IBGZPJMESA-N	-1	3	389.411	0.830	1	30		GCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000003821513	581097613	/nfs/dbraw/zinc/09/76/13/581097613.db2.gz	HTNLSTWGHBHDPS-CQSZACIVSA-N	-1	3	385.442	0.201	1	30		GCEFHM
COc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3C[C@@H]2C(=O)N[O-])cc1	ZINC000003821649	204019621	/nfs/dbraw/zinc/01/96/21/204019621.db2.gz	ROVRDWIOAVCKAV-MRXNPFEDSA-N	-1	3	377.422	0.898	1	30		GCEFHM
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)N[O-])C2CCS(=O)CC2)cc1	ZINC000013586014	209164376	/nfs/dbraw/zinc/16/43/76/209164376.db2.gz	NPIXRIRDKCZNLD-ZTKGMFRUSA-N	-1	3	399.490	0.895	1	30		GCEFHM
CC(C)(C)[C@H](NC(=O)N1CCOCC1)C(=O)N(CC(=O)N[O-])CC1CCCC1	ZINC000058538442	205176575	/nfs/dbraw/zinc/17/65/75/205176575.db2.gz	SXUNCVUOMVTCPS-MRXNPFEDSA-N	-1	3	398.504	0.967	1	30		GCEFHM
COc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3C[C@H]2C(=O)N[O-])cc1	ZINC000001489007	209330617	/nfs/dbraw/zinc/33/06/17/209330617.db2.gz	ROVRDWIOAVCKAV-INIZCTEOSA-N	-1	3	377.422	0.898	1	30		GCEFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1C(F)(C(F)(F)F)C(F)(F)F	ZINC000005836135	204153522	/nfs/dbraw/zinc/15/35/22/204153522.db2.gz	DNUPNICBYLLDJY-LYFYHCNISA-N	-1	3	396.215	0.467	1	30		GCEFHM
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2cccc(N)c2)cc1)C(=O)N[O-]	ZINC000066156818	209135896	/nfs/dbraw/zinc/13/58/96/209135896.db2.gz	QUFKKFVHFGSEHV-KUHUBIRLSA-N	-1	3	377.400	0.657	1	30		GCEFHM
COC(=O)CN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@@H](C)C(=O)N[O-])C1=O	ZINC000026180750	207310455	/nfs/dbraw/zinc/31/04/55/207310455.db2.gz	MOBAWCSMNMHMJW-MCIONIFRSA-N	-1	3	385.461	0.461	1	30		GCEFHM
CC(C)C[C@@H](C(=O)N1CCCCC1)[C@H](CN(C)S(C)(=O)=O)C(=O)N[O-]	ZINC000026734567	207317540	/nfs/dbraw/zinc/31/75/40/207317540.db2.gz	OVICMAJBKGLSNC-KGLIPLIRSA-N	-1	3	377.507	0.674	1	30		GCEFHM
COc1ccc(-c2ccn(CC[C@](C)(C(=O)N[O-])S(C)(=O)=O)c(=O)c2)cn1	ZINC000084587467	208094188	/nfs/dbraw/zinc/09/41/88/208094188.db2.gz	ANBKKJCWFOAXEZ-QGZVFWFLSA-N	-1	3	395.437	0.618	1	30		GCEFHM
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)N[O-]	ZINC000066112219	212075982	/nfs/dbraw/zinc/07/59/82/212075982.db2.gz	SNVYDNOGPYZQEV-KUHUBIRLSA-N	-1	3	377.400	0.657	1	30	in-vitro	GCEFHM
C[C@H](O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)N[O-]	ZINC000066251342	206225767	/nfs/dbraw/zinc/22/57/67/206225767.db2.gz	SNVYDNOGPYZQEV-IFXJQAMLSA-N	-1	3	377.400	0.657	1	30		GCEFHM
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)[N-]C(=O)CNC)cc21	ZINC000027199197	207323923	/nfs/dbraw/zinc/32/39/23/207323923.db2.gz	LDZKSFIAAKAVTR-WPRPVWTQSA-N	-1	3	395.528	0.829	1	30		GCEFHM
CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(=O)(=O)[N-]C(=O)CNC)cc21	ZINC000027199181	207323958	/nfs/dbraw/zinc/32/39/58/207323958.db2.gz	LDZKSFIAAKAVTR-PSASIEDQSA-N	-1	3	395.528	0.829	1	30		GCEFHM
O=C(CCS(=O)(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1)N[O-]	ZINC000028527790	207343227	/nfs/dbraw/zinc/34/32/27/207343227.db2.gz	VZNKSEFCLYNXRA-UHFFFAOYSA-N	-1	3	394.453	0.941	1	30		GCEFHM
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[O-]	ZINC000028714443	207348422	/nfs/dbraw/zinc/34/84/22/207348422.db2.gz	RKNUZXZUVAWQOQ-ILXRZTDVSA-N	-1	3	393.440	0.590	1	30		GCEFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(C(F)(F)F)C(F)(F)F	ZINC000017216334	207088073	/nfs/dbraw/zinc/08/80/73/207088073.db2.gz	DNUPNICBYLLDJY-RRKCRQDMSA-N	-1	3	396.215	0.467	1	30		GCEFHM
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H](O)CC)[C@H](F)C(=O)N[O-]	ZINC000013587655	221275814	/nfs/dbraw/zinc/27/58/14/221275814.db2.gz	ZWAGHAOKLTZRCM-CRWXNKLISA-N	-1	3	375.441	0.514	1	30		GCEFHM
COc1ccc(S(=O)(=O)N2Cc3cc(O)c(O)cc3C[C@@H]2C(=O)N[O-])cc1	ZINC000013472389	221268857	/nfs/dbraw/zinc/26/88/57/221268857.db2.gz	ARYFYNRCEHBMQQ-CQSZACIVSA-N	-1	3	394.405	0.727	1	30		GCEFHM
O=C(N[O-])c1cnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1	ZINC000028963519	221687720	/nfs/dbraw/zinc/68/77/20/221687720.db2.gz	WFYBTESVTKBMEB-UHFFFAOYSA-N	-1	3	386.430	0.912	1	30		GCEFHM
COC(=O)[C@@]1(O)C(OC)=C(OC)C(=O)[C@]12OC(c1ccc([O-])cc1)=CC2=O	ZINC000034554626	206264088	/nfs/dbraw/zinc/26/40/88/206264088.db2.gz	PDQUFOPZEHNTQQ-ROUUACIJSA-N	-1	3	376.317	0.062	1	30		GCEFHM
COc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835741	207002588	/nfs/dbraw/zinc/00/25/88/207002588.db2.gz	ZZEIPXVXVCUKGA-XJKSGUPXSA-N	-1	3	383.470	0.818	1	30		GCEFHM
CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(C)cc1)[C@H](CO)C(=O)N[O-])C(C)(C)C	ZINC000013473800	221268966	/nfs/dbraw/zinc/26/89/66/221268966.db2.gz	KNCYWVRUUBOHGE-RRFJBIMHSA-N	-1	3	379.457	0.469	1	30	in-vivo	GCEFHM
COc1ccc(S(=O)(=O)N2CN(C(C)(C)C)C(=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000025969995	581097635	/nfs/dbraw/zinc/09/76/35/581097635.db2.gz	VAQNHYAKIUNIKM-CYBMUJFWSA-N	-1	3	385.442	0.548	1	30		GCEFHM
N#Cc1nc[n-]c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cnc1-2	ZINC000095593772	222357851	/nfs/dbraw/zinc/35/78/51/222357851.db2.gz	UUXFDKRBQNHBNO-UHFFFAOYSA-N	-1	3	388.387	0.997	1	30		GCEFHM
N#Cc1[n-]cnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cnc1-2	ZINC000095593772	222357853	/nfs/dbraw/zinc/35/78/53/222357853.db2.gz	UUXFDKRBQNHBNO-UHFFFAOYSA-N	-1	3	388.387	0.997	1	30		GCEFHM
N#Cc1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[n-]c21	ZINC000095593772	222357856	/nfs/dbraw/zinc/35/78/56/222357856.db2.gz	UUXFDKRBQNHBNO-UHFFFAOYSA-N	-1	3	388.387	0.997	1	30		GCEFHM
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2N)cc1)C(=O)N[O-]	ZINC000066251339	206226766	/nfs/dbraw/zinc/22/67/66/206226766.db2.gz	JOXAPTYYMHJISR-KUHUBIRLSA-N	-1	3	377.400	0.657	1	30		GCEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCN(CC)CC[C@@H]2C(=O)N[O-])cc1	ZINC000028334660	206255141	/nfs/dbraw/zinc/25/51/41/206255141.db2.gz	KJFHTZIVTSKATM-QGZVFWFLSA-N	-1	3	395.481	0.679	1	30		GCEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCN(C)CC[C@@H]2C(=O)N[O-])cc1	ZINC000028334644	206255447	/nfs/dbraw/zinc/25/54/47/206255447.db2.gz	UNINFAIJOLFFHN-MRXNPFEDSA-N	-1	3	381.454	0.289	1	30		GCEFHM
COc1ccc(S(=O)(=O)N2C[C@H](NOC(C)(C)C)C[C@@H]2C(=O)N[O-])cc1	ZINC000013803467	221289288	/nfs/dbraw/zinc/28/92/88/221289288.db2.gz	AJUUQAWYLUYLDD-BXUZGUMPSA-N	-1	3	387.458	0.652	1	30		GCEFHM
CCCCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000049774336	222002642	/nfs/dbraw/zinc/00/26/42/222002642.db2.gz	DBHBIZXIRLVAKZ-FSUOKIBISA-N	-1	3	376.413	0.053	1	30		GCEFHM
CC#CCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(C(C)=O)CC2)cc1	ZINC000040973358	581093745	/nfs/dbraw/zinc/09/37/45/581093745.db2.gz	UZCHBPQXZPPPNZ-UHFFFAOYSA-N	-1	3	394.449	0.749	1	30		GCEFHM
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)N[O-])C2CCS(=O)CC2)cc1	ZINC000013586016	206247019	/nfs/dbraw/zinc/24/70/19/206247019.db2.gz	NPIXRIRDKCZNLD-GETIGHOQSA-N	-1	3	399.490	0.895	1	30		GCEFHM
O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(C(F)(F)F)C(F)(F)F	ZINC000017216336	207088800	/nfs/dbraw/zinc/08/88/00/207088800.db2.gz	DNUPNICBYLLDJY-XVMARJQXSA-N	-1	3	396.215	0.467	1	30		GCEFHM