smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(N[O-])[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCCCO2	ZINC000040429348	205070784	/nfs/dbraw/zinc/07/07/84/205070784.db2.gz	BBFVUFQMJUEVEV-ZDUSSCGKSA-N	-1	3	356.400	0.478	1	30		FCEFHM
O=C1c2c([O-])ccc(O)c2C(=O)C(NCCN2CCOCC2)=C1Cl	ZINC000102943090	222314567	/nfs/dbraw/zinc/31/45/67/222314567.db2.gz	DOEGSNICLXZYNS-UHFFFAOYSA-N	-1	3	352.774	0.849	1	30		FCEFHM
O=C1c2c(O)ccc([O-])c2C(=O)C(NCCN2CCOCC2)=C1Cl	ZINC000102943090	222314570	/nfs/dbraw/zinc/31/45/70/222314570.db2.gz	DOEGSNICLXZYNS-UHFFFAOYSA-N	-1	3	352.774	0.849	1	30		FCEFHM
C[C@@H]1CC(=O)C2=C([C@@H]3O[C@@H]3[C@]3(O)C2=C([O-])c2cccc(O)c2[C@@H]3O)[C@H]1O	ZINC000029042206	204893615	/nfs/dbraw/zinc/89/36/15/204893615.db2.gz	BTQRYNYWJXULFC-UNRXRXNPSA-N	-1	3	358.346	0.017	1	30		FCEFHM
N[C@@H](C(=O)N[O-])C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000052971611	205188316	/nfs/dbraw/zinc/18/83/16/205188316.db2.gz	MBFCDOYJDGSBOG-KRWDZBQOSA-N	-1	3	368.437	0.753	1	30		FCEFHM
C[C@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@@H](n2cc(F)c(=O)[n-]c2=O)O1	ZINC000001620057	204015206	/nfs/dbraw/zinc/01/52/06/204015206.db2.gz	HTDAJLUMYZCQFP-VFZGTOFNSA-N	-1	3	360.297	0.903	1	30		FCEFHM
C[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@@H](n2cc(F)c(=O)[n-]c2=O)O1	ZINC000001620058	204015415	/nfs/dbraw/zinc/01/54/15/204015415.db2.gz	HTDAJLUMYZCQFP-PSLIRLAXSA-N	-1	3	360.297	0.903	1	30		FCEFHM
NS(=O)(=O)c1ccc(N[C@H](c2ccccc2)[C@@H](O)C(=O)N[O-])cc1	ZINC000040472021	205072340	/nfs/dbraw/zinc/07/23/40/205072340.db2.gz	KZKPSRPSDIEHOI-ZIAGYGMSSA-N	-1	3	351.384	0.354	1	30		FCEFHM
C[C@@](CCn1cc(-c2cccc(F)c2F)nn1)(C(=O)N[O-])S(C)(=O)=O	ZINC000095553681	209079251	/nfs/dbraw/zinc/07/92/51/209079251.db2.gz	XCJCGAILNBTULO-CQSZACIVSA-N	-1	3	374.369	0.922	1	30		FCEFHM
CC(C)NC(=O)CN1CCN(C2=CC(=O)c3c(O)ccc([O-])c3C2=O)CC1	ZINC000031970033	208022705	/nfs/dbraw/zinc/02/27/05/208022705.db2.gz	VWLXYTOSWLXXFC-UHFFFAOYSA-N	-1	3	373.409	0.503	1	30		FCEFHM
CC(C)NC(=O)CN1CCN(C2=CC(=O)c3c([O-])ccc(O)c3C2=O)CC1	ZINC000031970033	208022711	/nfs/dbraw/zinc/02/27/11/208022711.db2.gz	VWLXYTOSWLXXFC-UHFFFAOYSA-N	-1	3	373.409	0.503	1	30		FCEFHM
C[C@@](CCn1ccc(-c2ccccc2)nc1=O)(C(=O)N[O-])S(C)(=O)=O	ZINC000084596136	208958996	/nfs/dbraw/zinc/95/89/96/208958996.db2.gz	DCTCDAMRYIRJDY-MRXNPFEDSA-N	-1	3	365.411	0.609	1	30		FCEFHM
C[C@@](CCn1cc(-c2ccc(F)c(F)c2)nn1)(C(=O)N[O-])S(C)(=O)=O	ZINC000095554747	209078781	/nfs/dbraw/zinc/07/87/81/209078781.db2.gz	BNYSJQADUYPVAS-CQSZACIVSA-N	-1	3	374.369	0.922	1	30		FCEFHM
Cc1ccc(-c2cn(CC[C@](C)(C(=O)N[O-])S(C)(=O)=O)nn2)cc1	ZINC000095555071	209079287	/nfs/dbraw/zinc/07/92/87/209079287.db2.gz	JSBHAUGRDWMDAL-OAHLLOKOSA-N	-1	3	352.416	0.952	1	30		FCEFHM
COCCNC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)C[C@](C)(O)C[C@@H]3O	ZINC000103025654	209246101	/nfs/dbraw/zinc/24/61/01/209246101.db2.gz	JKDMCGBFZGHGIL-VOJFVSQTSA-N	-1	3	363.366	0.327	1	30		FCEFHM
NC(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-]	ZINC000096909798	222137663	/nfs/dbraw/zinc/13/76/63/222137663.db2.gz	BESWPDMDNROCMI-INIZCTEOSA-N	-1	3	351.362	0.566	1	30		FCEFHM
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCCCC1)[C@H](O)C(=O)N[O-]	ZINC000013587675	211041214	/nfs/dbraw/zinc/04/12/14/211041214.db2.gz	SWGNLZZWRNXEQF-ILXRZTDVSA-N	-1	3	369.462	0.663	1	30		FCEFHM
CC(=O)N[C@](Cc1ccccc1)(C(=O)N[O-])C(=O)NCc1ccccc1	ZINC000013528353	211038042	/nfs/dbraw/zinc/03/80/42/211038042.db2.gz	SNOUFSTWEYTZQZ-IBGZPJMESA-N	-1	3	355.394	0.926	1	30		FCEFHM
C[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@H](n2cc(F)c(=O)[n-]c2=O)O1	ZINC000001620060	210362615	/nfs/dbraw/zinc/36/26/15/210362615.db2.gz	HTDAJLUMYZCQFP-RFAUZJTJSA-N	-1	3	360.297	0.903	1	30		FCEFHM
CCOC(=O)[C@H](CO)NC1=C(Cl)C(=O)c2c([O-])ccc(O)c2C1=O	ZINC000102947954	222315666	/nfs/dbraw/zinc/31/56/66/222315666.db2.gz	IWKNGXOSOBWJKA-LURJTMIESA-N	-1	3	355.730	0.441	1	30		FCEFHM
CCOC(=O)[C@H](CO)NC1=C(Cl)C(=O)c2c(O)ccc([O-])c2C1=O	ZINC000102947954	222315669	/nfs/dbraw/zinc/31/56/69/222315669.db2.gz	IWKNGXOSOBWJKA-LURJTMIESA-N	-1	3	355.730	0.441	1	30		FCEFHM
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCOCC1)[C@H](F)C(=O)N[O-]	ZINC000013587665	211041386	/nfs/dbraw/zinc/04/13/86/211041386.db2.gz	JVPNDTASPHAJLQ-RDBSUJKOSA-N	-1	3	373.425	0.486	1	30		FCEFHM
C=CCOc1ccc(C(=O)N[C@H](CO)C(=O)N[O-])cc1OC(F)(F)F	ZINC000013474949	210144252	/nfs/dbraw/zinc/14/42/52/210144252.db2.gz	QTKANMUTLPOLTQ-SECBINFHSA-N	-1	3	364.276	0.746	1	30		FCEFHM
COc1ccc(S(=O)(=O)N2Cc3nc[nH]c3C[C@@H]2C(=O)N[O-])cc1	ZINC000013797682	211059437	/nfs/dbraw/zinc/05/94/37/211059437.db2.gz	UNRFEBNSHUZKHJ-CYBMUJFWSA-N	-1	3	352.372	0.039	1	30		FCEFHM
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C)(C)CC)[C@H](O)C(=O)N[O-]	ZINC000013587671	211040487	/nfs/dbraw/zinc/04/04/87/211040487.db2.gz	QWRBYXRWVMZOIS-RDBSUJKOSA-N	-1	3	371.478	0.955	1	30		FCEFHM
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCCC1)[C@H](O)C(=O)N[O-]	ZINC000013587674	211041613	/nfs/dbraw/zinc/04/16/13/211041613.db2.gz	BFHNKPBMUCEFKG-RDBSUJKOSA-N	-1	3	355.435	0.273	1	30		FCEFHM
CC(C)(C)OC(=O)N(CCn1cnc2c1ncnc2N)CC(=O)N[O-]	ZINC000013860022	211063404	/nfs/dbraw/zinc/06/34/04/211063404.db2.gz	JDEXUBYCNLGDQO-UHFFFAOYSA-N	-1	3	351.367	0.151	1	30		FCEFHM
O=C1C=C(N2CCN(c3ncccn3)CC2)C(=O)c2c([O-])ccc(O)c21	ZINC000001637343	132382307	/nfs/dbraw/zinc/38/23/07/132382307.db2.gz	RBQUNWQTRHCQEU-UHFFFAOYSA-N	-1	3	352.350	0.973	1	30		FCEFHM
O=C1C=C(N2CCN(c3ncccn3)CC2)C(=O)c2c(O)ccc([O-])c21	ZINC000001637343	132382308	/nfs/dbraw/zinc/38/23/08/132382308.db2.gz	RBQUNWQTRHCQEU-UHFFFAOYSA-N	-1	3	352.350	0.973	1	30		FCEFHM
C=C(N[C@@H](C(=O)[O-])C(C)C)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-]	ZINC000101318805	222268686	/nfs/dbraw/zinc/26/86/86/222268686.db2.gz	MGAOCYABKKPIMO-GMXVVIOVSA-N	-1	3	361.464	0.196	1	30		FCEFHM
O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)N[O-]	ZINC000053683340	221046835	/nfs/dbraw/zinc/04/68/35/221046835.db2.gz	QQDWEVONJRXVDB-UHFFFAOYSA-N	-1	3	350.396	0.842	1	30	in-vivo	FCEFHM
CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(=O)N[O-]	ZINC000013439907	220067632	/nfs/dbraw/zinc/06/76/32/220067632.db2.gz	UOBVGDSSMCMKCH-INIZCTEOSA-N	-1	3	371.393	0.544	1	30		FCEFHM
Nc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3[C@@H]2C(=O)N[O-])cc1	ZINC000013588260	220077086	/nfs/dbraw/zinc/07/70/86/220077086.db2.gz	VVZFBVIPGIVQRI-OAHLLOKOSA-N	-1	3	363.395	0.768	1	30		FCEFHM
CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1[N-]c1ncccn1	ZINC000013763154	220093272	/nfs/dbraw/zinc/09/32/72/220093272.db2.gz	NHGVAPKJZZDTOW-UHFFFAOYSA-N	-1	3	368.806	0.691	1	30		FCEFHM
COc1ccc(S(=O)(=O)N2Cc3ncn(C)c3C[C@@H]2C(=O)N[O-])cc1	ZINC000013797691	220094890	/nfs/dbraw/zinc/09/48/90/220094890.db2.gz	HRTBORRCNRXWRR-CQSZACIVSA-N	-1	3	366.399	0.050	1	30		FCEFHM
Nc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3[C@H]2C(=O)N[O-])cc1	ZINC000013588261	220077091	/nfs/dbraw/zinc/07/70/91/220077091.db2.gz	VVZFBVIPGIVQRI-HNNXBMFYSA-N	-1	3	363.395	0.768	1	30		FCEFHM
COc1ccc(S(=O)(=O)N(CCN2CCCCC2)CC(=O)N[O-])cc1	ZINC000013764101	220093090	/nfs/dbraw/zinc/09/30/90/220093090.db2.gz	YEHKZVNFGURGEX-UHFFFAOYSA-N	-1	3	371.459	0.677	1	30		FCEFHM
COc1ccc(S(=O)(=O)N(CC(=O)N[O-])Cc2ccccn2)cc1	ZINC000013764115	220093239	/nfs/dbraw/zinc/09/32/39/220093239.db2.gz	UXDZMTSLDSZFSG-UHFFFAOYSA-N	-1	3	351.384	0.787	1	30		FCEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000013741614	220092266	/nfs/dbraw/zinc/09/22/66/220092266.db2.gz	MSUGUYPTEWUYIP-ZFWWWQNUSA-N	-1	3	360.414	0.848	1	30		FCEFHM
Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N[O-])OCCCCO3)cc1	ZINC000040954915	220926113	/nfs/dbraw/zinc/92/61/13/220926113.db2.gz	QLHFEEXZYDBHBZ-AWEZNQCLSA-N	-1	3	370.427	0.787	1	30		FCEFHM
O=C(N[O-])[C@H]1Cc2cc(O)c(O)cc2CN1S(=O)(=O)c1cccs1	ZINC000013472391	220067885	/nfs/dbraw/zinc/06/78/85/220067885.db2.gz	TXVOEXFQIXQGAB-SNVBAGLBSA-N	-1	3	370.408	0.780	1	30		FCEFHM