smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)N(C)C1	ZINC000004245630	557531713	/nfs/dbraw/zinc/53/17/13/557531713.db2.gz	OJMMVQQUTAEWLP-HZUSHKNOSA-N	0	1	406.545	-0.857	40	0	investigational	HBABMN
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)N(C)C1	ZINC000004340339	558426439	/nfs/dbraw/zinc/42/64/39/558426439.db2.gz	OJMMVQQUTAEWLP-KAOJJYRYSA-N	0	1	406.545	-0.857	40	0		HBABMN
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC[NH2+]1	ZINC000004899794	557611386	/nfs/dbraw/zinc/61/13/86/557611386.db2.gz	XFFIGWGYMUFCCQ-ULQDDVLXSA-N	0	1	415.450	-0.293	40	0		HBABMN
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	ZINC000005648979	560636363	/nfs/dbraw/zinc/63/63/63/560636363.db2.gz	OJMMVQQUTAEWLP-UKGOLDLVSA-N	0	1	406.545	-0.857	40	0		HBABMN
CN1CNc2c1c(=O)n(CCCCN1CCN(c3ncccn3)CC1)c(=O)n2C	ZINC000008569627	132330340	/nfs/dbraw/zinc/33/03/40/132330340.db2.gz	WMEJNBFDGWJYKX-UHFFFAOYSA-N	0	1	400.487	-0.241	40	0		HBABMN
Nc1nnc2n1C(=O)C(C(C(=O)c1ccc(O)cc1O)=c1[nH]c3nnc(N)n3c1=O)=N2	ZINC000008655119	557798854	/nfs/dbraw/zinc/79/88/54/557798854.db2.gz	FUAFCIWCEPXVBL-UHFFFAOYSA-N	0	1	422.321	-0.903	40	0		HBABMN
CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc4c(c3)OCO4)[C@@H]2O)CC1	ZINC000012483138	291162003	/nfs/dbraw/zinc/16/20/03/291162003.db2.gz	HAKXGFGDWQERDM-LTFPLMDUSA-N	0	1	405.451	-0.478	40	0	biogenic,in-vitro	HBABMN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000013551986	569396722	/nfs/dbraw/zinc/39/67/22/569396722.db2.gz	NTUPOKHATNSWCY-PMPSAXMXSA-N	0	1	418.498	-0.620	40	0		HBABMN
NC(=O)C1(N2CCOCC2)CCN(CC(=O)N2CCN(c3ccccn3)CC2)CC1	ZINC000019659023	558950696	/nfs/dbraw/zinc/95/06/96/558950696.db2.gz	ISJBQPISEMLCHR-UHFFFAOYSA-N	0	1	416.526	-0.618	40	0		HBABMN
CN1CCN(c2cc(C(=O)N3CCN(S(=O)(=O)N4CCCC4)CC3)ccn2)CC1	ZINC000019662439	558953423	/nfs/dbraw/zinc/95/34/23/558953423.db2.gz	JZLLUDLCJZTDDK-UHFFFAOYSA-N	0	1	422.555	-0.068	40	0		HBABMN
S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCOCC1	ZINC000020503811	291170535	/nfs/dbraw/zinc/17/05/35/291170535.db2.gz	QZZSXGHBBNROIN-GBESFXJTSA-N	0	1	411.616	-0.175	40	0	biogenic,in-vitro	HBABMN
CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)CC1	ZINC000020803022	558416285	/nfs/dbraw/zinc/41/62/85/558416285.db2.gz	IIUAQXJGHCMKJH-SFHVURJKSA-N	0	1	417.510	-0.012	40	0		HBABMN
CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)CC1	ZINC000020803025	558416263	/nfs/dbraw/zinc/41/62/63/558416263.db2.gz	IIUAQXJGHCMKJH-GOSISDBHSA-N	0	1	417.510	-0.012	40	0		HBABMN
CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2OC)CC1	ZINC000022609616	558501369	/nfs/dbraw/zinc/50/13/69/558501369.db2.gz	CEKPPVPKFCKORV-KRWDZBQOSA-N	0	1	417.510	-0.012	40	0		HBABMN
CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2OC)CC1	ZINC000022609620	558501401	/nfs/dbraw/zinc/50/14/01/558501401.db2.gz	CEKPPVPKFCKORV-QGZVFWFLSA-N	0	1	417.510	-0.012	40	0		HBABMN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000026665347	568495558	/nfs/dbraw/zinc/49/55/58/568495558.db2.gz	NTUPOKHATNSWCY-HRCADAONSA-N	0	1	418.498	-0.620	40	0		HBABMN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000026665352	568828409	/nfs/dbraw/zinc/82/84/09/568828409.db2.gz	NTUPOKHATNSWCY-JYJNAYRXSA-N	0	1	418.498	-0.620	40	0		HBABMN
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	ZINC000031357046	568924914	/nfs/dbraw/zinc/92/49/14/568924914.db2.gz	OJMMVQQUTAEWLP-FIAFCULTSA-N	0	1	406.545	-0.857	40	0		HBABMN
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)N(C)C1	ZINC000044830559	520879231	/nfs/dbraw/zinc/87/92/31/520879231.db2.gz	OJMMVQQUTAEWLP-MVFRDJNCSA-N	0	1	406.545	-0.857	40	0	in-vitro	HBABMN
CS(=O)(=O)c1ccc(CN[C@@H]2CO[C@H](CNC(=O)N3CCOCC3)[C@H]2O)cc1	ZINC000077265033	291167082	/nfs/dbraw/zinc/16/70/82/291167082.db2.gz	NDQYRFMBBDVIHQ-ZACQAIPSSA-N	0	1	413.496	-0.650	40	0	biogenic,in-vitro	HBABMN
CCCN1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1	ZINC000108318254	1069640339	/nfs/dbraw/zinc/64/03/39/1069640339.db2.gz	UFKIQNBHEGCEFO-GGXPGOJBSA-N	0	1	414.524	-0.068	40	0		HBABMN
COc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cnc[nH]4)C3)C2=O)cc1	ZINC000225388575	291166678	/nfs/dbraw/zinc/16/66/78/291166678.db2.gz	GCQDFZXVUZYSFD-AEFFLSMTSA-N	0	1	411.462	-0.023	40	0	biogenic,in-vitro	HBABMN
O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCC3)C2)C1=O	ZINC000225393604	291169294	/nfs/dbraw/zinc/16/92/94/291169294.db2.gz	XFEISTDEKZRFKO-SJORKVTESA-N	0	1	404.511	-0.200	40	0	biogenic,in-vitro	HBABMN
CC(C)CCN1CC2(C1)C(=O)N(CCCN1CCCC1=O)C(=O)[C@@H]1C[C@@H](O)CN12	ZINC000225394176	291163656	/nfs/dbraw/zinc/16/36/56/291163656.db2.gz	OJLJETIRZHYKCS-SJORKVTESA-N	0	1	406.527	-0.097	40	0	biogenic,in-vitro	HBABMN
COc1ncccc1CNC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O	ZINC000225513922	291167093	/nfs/dbraw/zinc/16/70/93/291167093.db2.gz	WNQVBLXOVVELHH-SGFSRKTBSA-N	0	1	407.467	-0.286	40	0	biogenic,in-vitro	HBABMN
Nc1nc2c([nH]c(=NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000253614318	559280889	/nfs/dbraw/zinc/28/08/89/559280889.db2.gz	BTCJLKIHUKUMAR-CKRXIKOQSA-N	0	1	404.383	-0.731	40	0		HBABMN
Nc1nc2c([nH]c(=NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000253614319	559280877	/nfs/dbraw/zinc/28/08/77/559280877.db2.gz	BTCJLKIHUKUMAR-JDTTZNEISA-N	0	1	404.383	-0.731	40	0		HBABMN
Nc1nc2c([nH]c(=NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000253614320	559280898	/nfs/dbraw/zinc/28/08/98/559280898.db2.gz	BTCJLKIHUKUMAR-SDBHATRESA-N	0	1	404.383	-0.731	40	0		HBABMN
COCC(=O)NC[C@]1(O)CCN(Cc2ccc(OCCOCCO)cc2)C[C@H]1O	ZINC000257215431	559282696	/nfs/dbraw/zinc/28/26/96/559282696.db2.gz	CQBUJZZOUGYWNM-UYAOXDASSA-N	0	1	412.483	-0.865	40	0		HBABMN
CC(=O)N1CCC2(CC1)CCCC[C@H]1CN(CC(N)=O)CC[C@H]1NC(=O)CNC2=O	ZINC000257217603	568781284	/nfs/dbraw/zinc/78/12/84/568781284.db2.gz	CZRUEEDDFRZRGO-DLBZAZTESA-N	0	1	421.542	-0.403	40	0		HBABMN
O=C(COc1ccc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1)N1CCOCC1	ZINC000257235210	559284042	/nfs/dbraw/zinc/28/40/42/559284042.db2.gz	GWWXUQMXNVTXIE-PMACEKPBSA-N	0	1	405.495	-0.199	40	0		HBABMN
COCC(=O)NC[C@]1(O)CN(Cc2ccc(OCC(=O)N3CCCC3)cc2)C[C@H]1O	ZINC000257243236	559284233	/nfs/dbraw/zinc/28/42/33/559284233.db2.gz	IFZLUKFEUWCVDV-NQIIRXRSSA-N	0	1	421.494	-0.642	40	0		HBABMN
CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CC[C@@H](CN(C(=O)CN1CCC(C(N)=O)CC1)C2)[C@H]3O	ZINC000257245844	568789070	/nfs/dbraw/zinc/78/90/70/568789070.db2.gz	IRHLOJORDLBASB-NUSWNUBNSA-N	0	1	406.527	-0.208	40	0		HBABMN
COCC(=O)NC[C@]1(O)CN(Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O	ZINC000257261060	559284736	/nfs/dbraw/zinc/28/47/36/559284736.db2.gz	LFNWEHGKNYPJHW-QUCCMNQESA-N	0	1	404.467	-0.368	40	0		HBABMN
O=C(NC[C@]1(O)CCN(Cc2ccc(OCCCO)cc2)C[C@H]1O)c1cnc[nH]1	ZINC000257306790	559286208	/nfs/dbraw/zinc/28/62/08/559286208.db2.gz	SVXDBZSHMKUQHG-UYAOXDASSA-N	0	1	404.467	-0.101	40	0		HBABMN
CC(=O)NC[C@]1(O)CCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O	ZINC000257314815	559282846	/nfs/dbraw/zinc/28/28/46/559282846.db2.gz	UYORGHFHCJEICJ-TZIWHRDSSA-N	0	1	421.494	-0.642	40	0		HBABMN
CC(=O)N1CCN([C@H]2CN(Cc3ccc(OCCOCCO)cc3)C[C@@H]2O)CC1	ZINC000257316727	559283028	/nfs/dbraw/zinc/28/30/28/559283028.db2.gz	VGSDPDIPFXHVSF-SFTDATJTSA-N	0	1	407.511	-0.217	40	0		HBABMN
CC(=O)N1CCC[C@H]2NC(=O)CNC(=O)C3(CCN(CC(N)=O)CC3)C/C=C/C[C@H]21	ZINC000257329666	568813021	/nfs/dbraw/zinc/81/30/21/568813021.db2.gz	XKYABWOKMXSKOL-MLMMWPPISA-N	0	1	419.526	-0.484	40	0		HBABMN
Cc1nc2ccc(NC(=O)CN3CCOC[C@](O)(CNS(C)(=O)=O)C3)cc2[nH]1	ZINC000257341800	568816662	/nfs/dbraw/zinc/81/66/62/568816662.db2.gz	ZMANPCUSUQUGRR-KRWDZBQOSA-N	0	1	411.484	-0.578	40	0		HBABMN
Cc1nc2ccc(NC(=O)CN3CCOC[C@@](O)(CNS(C)(=O)=O)C3)cc2[nH]1	ZINC000257341801	568816567	/nfs/dbraw/zinc/81/65/67/568816567.db2.gz	ZMANPCUSUQUGRR-QGZVFWFLSA-N	0	1	411.484	-0.578	40	0		HBABMN
CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)N(C)C1	ZINC000263583628	569284204	/nfs/dbraw/zinc/28/42/04/569284204.db2.gz	OJMMVQQUTAEWLP-BGOXWTGISA-N	0	1	406.545	-0.857	40	0		HBABMN
CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)N(C)C1	ZINC000263583629	559165307	/nfs/dbraw/zinc/16/53/07/559165307.db2.gz	OJMMVQQUTAEWLP-VTVYESSJSA-N	0	1	406.545	-0.857	40	0		HBABMN
CC(=O)N1CCN(C[C@@H]2OC[C@H](NCc3ccc(S(C)(=O)=O)cc3)[C@H]2O)CC1	ZINC000514288620	560034786	/nfs/dbraw/zinc/03/47/86/560034786.db2.gz	JFTIYBCNWKTBGW-GBESFXJTSA-N	0	1	411.524	-0.528	40	0	biogenic,in-vitro	HBABMN
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCN[C@@H]1CCS(=O)(=O)C1	ZINC000575423561	569026471	/nfs/dbraw/zinc/02/64/71/569026471.db2.gz	GLKJISHGFLKVMV-CYBMUJFWSA-N	0	1	405.498	-0.291	40	0		HBABMN
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCN[C@H]1CCS(=O)(=O)C1	ZINC000575423562	569026415	/nfs/dbraw/zinc/02/64/15/569026415.db2.gz	GLKJISHGFLKVMV-ZDUSSCGKSA-N	0	1	405.498	-0.291	40	0		HBABMN
CC(=O)NCc1ccc(S(=O)(=O)NCCN[C@@]2(C)CCS(=O)(=O)C2)cc1	ZINC000575425042	569026799	/nfs/dbraw/zinc/02/67/99/569026799.db2.gz	XJJJVHLRULNQMS-INIZCTEOSA-N	0	1	403.526	-0.232	40	0		HBABMN
CC(=O)NCc1ccc(S(=O)(=O)NCCN[C@]2(C)CCS(=O)(=O)C2)cc1	ZINC000575425043	569026778	/nfs/dbraw/zinc/02/67/78/569026778.db2.gz	XJJJVHLRULNQMS-MRXNPFEDSA-N	0	1	403.526	-0.232	40	0		HBABMN
O=C([O-])c1ccc(Cl)c(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575426209	569027059	/nfs/dbraw/zinc/02/70/59/569027059.db2.gz	OQSKNJVAFWMOHR-GHMZBOCLSA-N	0	1	412.873	-0.936	40	0		HBABMN
O=C([O-])c1ccc(Cl)c(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575426210	569027063	/nfs/dbraw/zinc/02/70/63/569027063.db2.gz	OQSKNJVAFWMOHR-MNOVXSKESA-N	0	1	412.873	-0.936	40	0		HBABMN
O=C([O-])c1ccc(Cl)c(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575426211	569027042	/nfs/dbraw/zinc/02/70/42/569027042.db2.gz	OQSKNJVAFWMOHR-QWRGUYRKSA-N	0	1	412.873	-0.936	40	0		HBABMN
O=C([O-])c1ccc(Cl)c(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575426212	569027035	/nfs/dbraw/zinc/02/70/35/569027035.db2.gz	OQSKNJVAFWMOHR-WDEREUQCSA-N	0	1	412.873	-0.936	40	0		HBABMN
COc1ccc(S(=O)(=O)NCCN[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O	ZINC000575426620	569027193	/nfs/dbraw/zinc/02/71/93/569027193.db2.gz	WZUQWFGIPZPORH-GFCCVEGCSA-N	0	1	405.498	-0.291	40	0		HBABMN
COc1ccc(S(=O)(=O)NCCN[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O	ZINC000575426621	569027232	/nfs/dbraw/zinc/02/72/32/569027232.db2.gz	WZUQWFGIPZPORH-LBPRGKRZSA-N	0	1	405.498	-0.291	40	0		HBABMN
COCC(=O)NC[C@]1(O)CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O	ZINC000585271777	559117923	/nfs/dbraw/zinc/11/79/23/559117923.db2.gz	HLOFCRSWIZAMMP-CTNGQTDRSA-N	0	1	423.510	-0.932	40	0		HBABMN
CN(C)CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2	ZINC000585286494	571310739	/nfs/dbraw/zinc/31/07/39/571310739.db2.gz	SABGTMVYEWWXGF-KZULUSFZSA-N	0	1	418.502	-0.374	40	0		HBABMN