smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(=O)[n-]1)C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000001532932	562922457	/nfs/dbraw/zinc/92/24/57/562922457.db2.gz	XQZVRAWIARJOCJ-HZMBPMFUSA-N	-3	3	444.448	0.096	1	0		ICAFHL
Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000001539228	562922541	/nfs/dbraw/zinc/92/25/41/562922541.db2.gz	GCOANCQEKIHPTN-LBPRGKRZSA-N	-3	3	449.489	0.707	1	0		ICAFHL
Nc1nc(N)c(SCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s2)c(=O)[n-]1	ZINC000001539235	562922642	/nfs/dbraw/zinc/92/26/42/562922642.db2.gz	ZZZQDZDFSDBALW-QMMMGPOBSA-N	-3	3	441.491	0.378	1	0		ICAFHL
Nc1nc(N)c(SCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000001539236	562922673	/nfs/dbraw/zinc/92/26/73/562922673.db2.gz	YWGRCFRASVBSOU-NSHDSACASA-N	-3	3	435.462	0.317	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000001615472	562923206	/nfs/dbraw/zinc/92/32/06/562923206.db2.gz	YHGIDLAAAKFSTP-ZBEGNZNMSA-N	-3	3	443.460	0.617	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000001615473	562923184	/nfs/dbraw/zinc/92/31/84/562923184.db2.gz	YHGIDLAAAKFSTP-BZNIZROVSA-N	-3	3	443.460	0.617	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000001615474	562923161	/nfs/dbraw/zinc/92/31/61/562923161.db2.gz	YHGIDLAAAKFSTP-MEDUHNTESA-N	-3	3	443.460	0.617	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2	ZINC000001615475	562923209	/nfs/dbraw/zinc/92/32/09/562923209.db2.gz	YHGIDLAAAKFSTP-BDJLRTHQSA-N	-3	3	443.460	0.617	1	0		ICAFHL
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@H](C)P(=O)([O-])[O-]	ZINC000003794399	562937969	/nfs/dbraw/zinc/93/79/69/562937969.db2.gz	MMBCXXJTXPVZHP-JQFCIGGWSA-N	-2	3	429.454	0.997	1	0		ICAFHL
O=CN([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COc2ccccc2N(CC(=O)[O-])C1=O	ZINC000003821445	562938796	/nfs/dbraw/zinc/93/87/96/562938796.db2.gz	QSQZXLYXKLWOQU-SJORKVTESA-N	-2	3	441.440	0.688	1	0		ICAFHL
CN(CCCc1c(N)nc(N)[n-]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004642667	562943486	/nfs/dbraw/zinc/94/34/86/562943486.db2.gz	FSMSLEVHAQLDLW-AWEZNQCLSA-N	-3	3	446.464	0.051	1	0		ICAFHL
Cc1cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc1NCCCc1c(N)nc(N)[n-]c1=O	ZINC000004769884	562943557	/nfs/dbraw/zinc/94/35/57/562943557.db2.gz	QCYMBNSAURMPDS-AWEZNQCLSA-N	-3	3	446.464	0.335	1	0		ICAFHL
Nc1nc(N)c(CCCCNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000004769887	562943570	/nfs/dbraw/zinc/94/35/70/562943570.db2.gz	PRFWJWXSGBDTCD-AWEZNQCLSA-N	-3	3	446.464	0.417	1	0		ICAFHL
Nc1nc(N)c(CCCSc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000004770686	562943550	/nfs/dbraw/zinc/94/35/50/562943550.db2.gz	GBCOEYCVWATBTJ-ZDUSSCGKSA-N	-3	3	449.489	0.707	1	0		ICAFHL
Nc1nc(N)c(CCCCc2csc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c2)c(=O)[n-]1	ZINC000004770739	562943534	/nfs/dbraw/zinc/94/35/34/562943534.db2.gz	ZQBPZVWLVLMTNM-NSHDSACASA-N	-3	3	437.478	0.609	1	0		ICAFHL
Nc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s2)c(=O)[n-]1	ZINC000004770741	562943545	/nfs/dbraw/zinc/94/35/45/562943545.db2.gz	VTFVCZVKRQMYHW-NSHDSACASA-N	-3	3	437.478	0.609	1	0		ICAFHL
Nc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000006142375	562946238	/nfs/dbraw/zinc/94/62/38/562946238.db2.gz	LNUHUIPUTGDPDG-AWEZNQCLSA-N	-3	3	431.449	0.548	1	0	in-vivo	ICAFHL
Cc1c(=O)[nH]c(=O)n(COCCNC(=O)CCP(=O)([O-])[O-])c1Sc1ccccc1	ZINC000013652193	562999278	/nfs/dbraw/zinc/99/92/78/562999278.db2.gz	MHQWWKATWHKURI-UHFFFAOYSA-N	-2	3	443.418	0.654	1	0		ICAFHL
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@@H](C)P(=O)([O-])[O-]	ZINC000013733549	563002148	/nfs/dbraw/zinc/00/21/48/563002148.db2.gz	MMBCXXJTXPVZHP-COXVUDFISA-N	-2	3	429.454	0.997	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000013883241	563013694	/nfs/dbraw/zinc/01/36/94/563013694.db2.gz	XQZVRAWIARJOCJ-QMTHXVAHSA-N	-3	3	444.448	0.096	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000013883242	563013704	/nfs/dbraw/zinc/01/37/04/563013704.db2.gz	XQZVRAWIARJOCJ-IINYFYTJSA-N	-3	3	444.448	0.096	1	0		ICAFHL
C[C@@H](O)[C@@H]1NC(=O)[C@@H](N)Cc2ccc([O-])c(c2)Oc2ccc(cc2)C[C@@H](C(=O)[O-])NC1=O	ZINC000015211209	563017724	/nfs/dbraw/zinc/01/77/24/563017724.db2.gz	YXFUJDVVUHPHCZ-XJSCNUFRSA-N	-2	3	443.456	0.045	1	0		ICAFHL
O=C([O-])COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CNCC3)cc1OCC(=O)[O-]	ZINC000026576206	563033608	/nfs/dbraw/zinc/03/36/08/563033608.db2.gz	UHIXYIGWNOLNHI-UHFFFAOYSA-N	-2	3	448.453	0.933	1	0		ICAFHL
O=C([O-])CC[C@@H](NC(=O)c1ccc(NCc2ccc3nn[n-]c(=O)c3c2)cc1)C(=O)[O-]	ZINC000026577569	563033855	/nfs/dbraw/zinc/03/38/55/563033855.db2.gz	YKORUANEKZOBMT-MRXNPFEDSA-N	-3	3	425.401	0.978	1	0		ICAFHL
C[C@H](O)[C@H](NCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026664930	563035116	/nfs/dbraw/zinc/03/51/16/563035116.db2.gz	RWIYSIKEXVLOCD-KKXDTOCCSA-N	-3	3	436.401	0.940	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@@H](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027083004	563039127	/nfs/dbraw/zinc/03/91/27/563039127.db2.gz	RPRBLFOFJVUMAP-BXUZGUMPSA-N	-3	3	429.433	0.227	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@H](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000027083011	563039091	/nfs/dbraw/zinc/03/90/91/563039091.db2.gz	RPRBLFOFJVUMAP-SMDDNHRTSA-N	-3	3	429.433	0.227	1	0		ICAFHL
CCC[C@H](NC)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCC)C(=O)N[C@H](C)P(=O)([O-])[O-]	ZINC000027319581	563041569	/nfs/dbraw/zinc/04/15/69/563041569.db2.gz	GKMYXDCQHPQPAM-AJNGGQMLSA-N	-2	3	436.490	0.584	1	0		ICAFHL
CN(CCCc1c(N)nc(N)[n-]c1=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027637743	563044897	/nfs/dbraw/zinc/04/48/97/563044897.db2.gz	FSMSLEVHAQLDLW-CQSZACIVSA-N	-3	3	446.464	0.051	1	0		ICAFHL
C[C@@H](NCc1cc(I)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)([O-])[O-]	ZINC000027878224	563047767	/nfs/dbraw/zinc/04/77/67/563047767.db2.gz	OQCIHSFMLURANM-YFKPBYRVSA-N	-2	3	425.119	0.434	1	0		ICAFHL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCP(=O)([O-])[O-])cc1	ZINC000028763485	563063920	/nfs/dbraw/zinc/06/39/20/563063920.db2.gz	IGBHHGDWSNEKMX-UHFFFAOYSA-N	-2	3	432.381	0.128	1	0		ICAFHL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCP(=O)([O-])[O-])cc1	ZINC000028763599	563063884	/nfs/dbraw/zinc/06/38/84/563063884.db2.gz	QOVRSVLFAARMJU-UHFFFAOYSA-N	-2	3	446.408	0.518	1	0		ICAFHL
Nc1nc(N)c(CCCSc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000029210702	563076604	/nfs/dbraw/zinc/07/66/04/563076604.db2.gz	GBCOEYCVWATBTJ-CYBMUJFWSA-N	-3	3	449.489	0.707	1	0		ICAFHL
Nc1nc(N)c(CCCCNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000029211231	563076616	/nfs/dbraw/zinc/07/66/16/563076616.db2.gz	PRFWJWXSGBDTCD-CQSZACIVSA-N	-3	3	446.464	0.417	1	0		ICAFHL
Cc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc1NCCCc1c(N)nc(N)[n-]c1=O	ZINC000029211911	563076590	/nfs/dbraw/zinc/07/65/90/563076590.db2.gz	QCYMBNSAURMPDS-CQSZACIVSA-N	-3	3	446.464	0.335	1	0		ICAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc([O-])cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000029550376	563081959	/nfs/dbraw/zinc/08/19/59/563081959.db2.gz	ORHAQVMEAYJVGV-ULQDDVLXSA-N	-2	3	437.493	0.239	1	0		ICAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc([O-])c1)C(C)C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000029555084	563082110	/nfs/dbraw/zinc/08/21/10/563082110.db2.gz	HNHKQODMMNQBJF-ULQDDVLXSA-N	-2	3	437.493	0.239	1	0		ICAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1[O-])C(C)C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000029557200	563082120	/nfs/dbraw/zinc/08/21/20/563082120.db2.gz	QGTJPLXPFYRIGI-ZOBUZTSGSA-N	-2	3	437.493	0.239	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000031417626	563083316	/nfs/dbraw/zinc/08/33/16/563083316.db2.gz	XQZVRAWIARJOCJ-YGRLFVJLSA-N	-3	3	444.448	0.096	1	0		ICAFHL
O=C([O-])[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c2)[C@H](O)[C@@H](O)[C@H]1O	ZINC000033830165	291317090	/nfs/dbraw/zinc/31/70/90/291317090.db2.gz	IDRSJGHHZXBATQ-KWLWEVDOSA-N	-2	3	430.365	0.437	1	0	biogenic,in-vitro	ICAFHL
O=C([O-])[C@H]1O[C@@H](Oc2c(=O)cc3oc(-c4ccccc4)cc([O-])c-3c2[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000033833796	291316680	/nfs/dbraw/zinc/31/66/80/291316680.db2.gz	OJLSRRUAFRVUSN-BHWDSYMASA-N	-3	3	446.364	0.142	1	0	biogenic,in-vitro	ICAFHL
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2CCN1Cc1nnn[n-]1	ZINC000036518548	563095629	/nfs/dbraw/zinc/09/56/29/563095629.db2.gz	SZMXBVLFEKAFCW-UHFFFAOYSA-N	-2	3	428.428	0.282	1	0		ICAFHL
CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2CCN1Cc1nn[n-]n1	ZINC000036518548	563095628	/nfs/dbraw/zinc/09/56/28/563095628.db2.gz	SZMXBVLFEKAFCW-UHFFFAOYSA-N	-2	3	428.428	0.282	1	0		ICAFHL
O=C([O-])[C@H]1O[C@H](Oc2cc([O-])c3c(=O)cc(-c4ccc([O-])cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000039339318	291317081	/nfs/dbraw/zinc/31/70/81/291317081.db2.gz	JBFOLLJCGUCDQP-UNJWAJPSSA-N	-3	3	446.364	0.142	1	0	biogenic,in-vitro	ICAFHL
O=C([O-])[C@H]1O[C@@H](Oc2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4)oc2-3)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000039560294	563099196	/nfs/dbraw/zinc/09/91/96/563099196.db2.gz	YFWMSXQNCPRTKO-ZUGPOPFOSA-N	-3	3	446.364	0.142	1	0		ICAFHL
Nc1ncnc2ncn([C@H]3C=C[C@@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])C3)c21	ZINC000040764364	563106580	/nfs/dbraw/zinc/10/65/80/563106580.db2.gz	SRGATSLULOGLFW-NEPJUHHUSA-N	-2	3	430.446	0.923	1	0		ICAFHL
Nc1nc(N)c(CCC[C@@H](O)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000040835249	563107178	/nfs/dbraw/zinc/10/71/78/563107178.db2.gz	OGTRQJJZWHQCBC-UONOGXRCSA-N	-3	3	447.448	0.038	1	0		ICAFHL
Nc1nc(N)c(CCC[C@H](O)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000040845217	563107336	/nfs/dbraw/zinc/10/73/36/563107336.db2.gz	OGTRQJJZWHQCBC-KBPBESRZSA-N	-3	3	447.448	0.038	1	0		ICAFHL
CS(=O)(=O)c1ccccc1S(=O)(=O)[N-][C@H](CNC(=O)c1ccccc1)C(=O)[O-]	ZINC000043013512	563116629	/nfs/dbraw/zinc/11/66/29/563116629.db2.gz	FIQYVBUETKUBTC-CYBMUJFWSA-N	-2	3	426.472	0.252	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@@H]([N@@H+](CCCP(=O)([O-])[O-])Cc1ccc(C(=O)[O-])cc1)CN2	ZINC000066079508	563157818	/nfs/dbraw/zinc/15/78/18/563157818.db2.gz	VXUMTMABJUVYBD-CYBMUJFWSA-N	-3	3	437.393	0.457	1	0		ICAFHL
Nc1nc2c(c(=O)[n-]1)C[C@@H]([N@H+](CCCP(=O)([O-])[O-])Cc1ccc(C(=O)[O-])cc1)CN2	ZINC000066079508	563157817	/nfs/dbraw/zinc/15/78/17/563157817.db2.gz	VXUMTMABJUVYBD-CYBMUJFWSA-N	-3	3	437.393	0.457	1	0		ICAFHL
O=C([O-])[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc([O-])cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000071404705	291317073	/nfs/dbraw/zinc/31/70/73/291317073.db2.gz	MMIBOZXVZLENRZ-UNJWAJPSSA-N	-2	3	430.365	0.437	1	0	biogenic,in-vitro	ICAFHL
O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1-c1ccc2ccccc2c1	ZINC000073298376	563172228	/nfs/dbraw/zinc/17/22/28/563172228.db2.gz	WSACNDDIZFLUJY-YWTNHNAXSA-N	-2	3	448.368	0.544	1	0		ICAFHL
O=C([O-])[C@@H]1O[C@H](Oc2ccc(-c3cc(=O)c4c([O-])cc([O-])cc4o3)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095909568	291316702	/nfs/dbraw/zinc/31/67/02/291316702.db2.gz	NKRGFKAFZUDVES-YRIDSSQKSA-N	-3	3	446.364	0.142	1	0	biogenic,in-vitro	ICAFHL