smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCC[NH+](C)C)cc2)cc1	ZINC000004783075	552481927	/nfs/dbraw/zinc/48/19/27/552481927.db2.gz	MKUXOUZXWOGEOE-UHFFFAOYSA-N	3	2	532.711	1.479	40	0		KDABLP
CC[NH+](CC)CCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	ZINC000006193101	552565192	/nfs/dbraw/zinc/56/51/92/552565192.db2.gz	PAGKLYPLPSRUDY-UHFFFAOYSA-N	2	2	503.669	1.997	40	0		KDABLP
COc1cc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2cc1OC	ZINC000006239381	552572710	/nfs/dbraw/zinc/57/27/10/552572710.db2.gz	FREMXPOEOKKLSQ-UHFFFAOYSA-N	2	2	547.722	1.666	40	0		KDABLP
O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1)NCC[NH+]1CCOCC1	ZINC000012482846	291727882	/nfs/dbraw/zinc/72/78/82/291727882.db2.gz	WQIFJIGKGJVEEY-ZEQRLZLVSA-N	3	2	510.683	1.604	40	0	biogenic,in-vitro	KDABLP
O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1)NCCN1CCOCC1	ZINC000012482846	291727876	/nfs/dbraw/zinc/72/78/76/291727876.db2.gz	WQIFJIGKGJVEEY-ZEQRLZLVSA-N	2	2	510.683	1.604	40	0	biogenic,in-vitro	KDABLP
C[NH+]1CCN(C(=O)C(Sc2nnc(-c3cccnc3)n2-c2ccccc2)C(=O)N2CC[NH+](C)CC2)CC1	ZINC000016189052	553556105	/nfs/dbraw/zinc/55/61/05/553556105.db2.gz	DSHQYGVRBYTOLV-UHFFFAOYSA-N	2	2	520.663	1.338	40	0		KDABLP
C(CC[NH+]1CCOCC1)CN1CN(CCCC[NH+]2CCOCC2)CN(CCCC[NH+]2CCOCC2)C1	ZINC000019322730	553613086	/nfs/dbraw/zinc/61/30/86/553613086.db2.gz	SDJNIDLZEQBUOJ-UHFFFAOYSA-N	3	2	510.768	1.116	40	0		KDABLP
Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1	ZINC000019822660	553620226	/nfs/dbraw/zinc/62/02/26/553620226.db2.gz	NLNQZVJCPHSKGY-UHFFFAOYSA-N	2	2	501.697	1.958	40	0		KDABLP
Cc1cccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c12	ZINC000019822782	553620349	/nfs/dbraw/zinc/62/03/49/553620349.db2.gz	JDCWDCGBFSCIBL-UHFFFAOYSA-N	2	2	501.697	1.958	40	0		KDABLP
CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)cc2c1	ZINC000019822956	553620376	/nfs/dbraw/zinc/62/03/76/553620376.db2.gz	SOPAQBYCEJWQQI-UHFFFAOYSA-N	2	2	501.697	1.822	40	0		KDABLP
Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1C	ZINC000019823454	553620733	/nfs/dbraw/zinc/62/07/33/553620733.db2.gz	QZSFOTDYNGVLDR-UHFFFAOYSA-N	2	2	501.697	1.876	40	0		KDABLP
Cc1cc(C)c2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1	ZINC000019823603	553620553	/nfs/dbraw/zinc/62/05/53/553620553.db2.gz	FOYGRNKTBZOPDS-UHFFFAOYSA-N	2	2	501.697	1.876	40	0		KDABLP
Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)cc2c1	ZINC000019823865	553620741	/nfs/dbraw/zinc/62/07/41/553620741.db2.gz	JQXMBDPTHJGUOZ-UHFFFAOYSA-N	2	2	501.697	1.876	40	0		KDABLP
Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2cc1C	ZINC000019824307	553620887	/nfs/dbraw/zinc/62/08/87/553620887.db2.gz	KDZMXKUXFAPZAQ-UHFFFAOYSA-N	2	2	501.697	1.876	40	0		KDABLP
CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)cc2c1	ZINC000019824474	553620988	/nfs/dbraw/zinc/62/09/88/553620988.db2.gz	FKXSGBAIEVDNJH-UHFFFAOYSA-N	2	2	517.696	1.658	40	0		KDABLP
COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1	ZINC000019824662	553620938	/nfs/dbraw/zinc/62/09/38/553620938.db2.gz	NJCCIYYBGVDOAJ-UHFFFAOYSA-N	2	2	503.669	1.268	40	0		KDABLP
COc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1	ZINC000019824726	553620962	/nfs/dbraw/zinc/62/09/62/553620962.db2.gz	KGTSVAZGTORCCS-UHFFFAOYSA-N	2	2	517.696	1.658	40	0		KDABLP
COc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)cc2c1	ZINC000019824919	553620927	/nfs/dbraw/zinc/62/09/27/553620927.db2.gz	OCMQOYFMPRFIMS-UHFFFAOYSA-N	2	2	517.696	1.658	40	0		KDABLP
O=c1[nH]c2cc3c(cc2cc1CN(CCC[NH+]1CCOCC1)C(=S)NCCC[NH+]1CCOCC1)OCO3	ZINC000019940503	553639492	/nfs/dbraw/zinc/63/94/92/553639492.db2.gz	XLKCLZWVUCRFQC-UHFFFAOYSA-N	2	2	531.679	1.378	40	0		KDABLP
O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)NCCC[NH+]1CCOCC1)OCCO3	ZINC000019940535	553639419	/nfs/dbraw/zinc/63/94/19/553639419.db2.gz	HXROPDAYSIIPAX-UHFFFAOYSA-N	2	2	531.679	1.030	40	0		KDABLP
COc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2cc1OC	ZINC000019941016	553642117	/nfs/dbraw/zinc/64/21/17/553642117.db2.gz	CSVXNZYXUYJBQV-UHFFFAOYSA-N	2	2	533.695	1.276	40	0		KDABLP
Cc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)cc2c1	ZINC000026100154	553814478	/nfs/dbraw/zinc/81/44/78/553814478.db2.gz	GUKYSVXBIDRHIE-UHFFFAOYSA-N	2	2	501.697	1.958	40	0		KDABLP
COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCN(c4cccc[nH+]4)CC2)[N@H+]3C)cc1	ZINC000035442490	554054878	/nfs/dbraw/zinc/05/48/78/554054878.db2.gz	VLARLUFCBZMUML-LLGBQNBKSA-N	2	2	506.651	1.592	40	0	biogenic,in-vitro	KDABLP
COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCN(c4cccc[nH+]4)CC2)[N@@H+]3C)cc1	ZINC000035442490	554054874	/nfs/dbraw/zinc/05/48/74/554054874.db2.gz	VLARLUFCBZMUML-LLGBQNBKSA-N	2	2	506.651	1.592	40	0	biogenic,in-vitro	KDABLP
C[NH+]1CCN(C(=O)Cc2nnc3sc(-c4ccc(CC(=O)N5CC[NH+](C)CC5)c(Cl)c4)nn23)CC1	ZINC000041126988	554295626	/nfs/dbraw/zinc/29/56/26/554295626.db2.gz	PZEQBRCMNVJPID-UHFFFAOYSA-N	2	2	517.059	1.139	40	0		KDABLP
CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	ZINC000150399475	571477731	/nfs/dbraw/zinc/47/77/31/571477731.db2.gz	JOURHOHBSOYHNQ-KOMPESINSA-N	2	2	788.947	1.276	40	0		KDABLP
CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	ZINC000150399475	571477730	/nfs/dbraw/zinc/47/77/30/571477730.db2.gz	JOURHOHBSOYHNQ-KOMPESINSA-N	2	2	788.947	1.276	40	0		KDABLP
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	ZINC000150399479	571477661	/nfs/dbraw/zinc/47/76/61/571477661.db2.gz	JOURHOHBSOYHNQ-BBRRUDOUSA-N	2	2	788.947	1.276	40	0		KDABLP
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	ZINC000150399479	571477659	/nfs/dbraw/zinc/47/76/59/571477659.db2.gz	JOURHOHBSOYHNQ-BBRRUDOUSA-N	2	2	788.947	1.276	40	0		KDABLP
CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	ZINC000150399484	571477683	/nfs/dbraw/zinc/47/76/83/571477683.db2.gz	JOURHOHBSOYHNQ-XUAMWYSOSA-N	2	2	788.947	1.276	40	0		KDABLP
CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	ZINC000150399484	571477680	/nfs/dbraw/zinc/47/76/80/571477680.db2.gz	JOURHOHBSOYHNQ-XUAMWYSOSA-N	2	2	788.947	1.276	40	0		KDABLP
CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	ZINC000150399490	571477639	/nfs/dbraw/zinc/47/76/39/571477639.db2.gz	JOURHOHBSOYHNQ-DHWKRYHTSA-N	2	2	788.947	1.276	40	0		KDABLP
CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	ZINC000150399490	571477637	/nfs/dbraw/zinc/47/76/37/571477637.db2.gz	JOURHOHBSOYHNQ-DHWKRYHTSA-N	2	2	788.947	1.276	40	0		KDABLP
O=C1C[C@@H]2O[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O	ZINC000225444289	571815550	/nfs/dbraw/zinc/81/55/50/571815550.db2.gz	BZONFBIOSFTCRY-NRTHNPGXSA-N	2	2	628.664	1.024	40	0		KDABLP
O=C1C[C@@H]2O[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O	ZINC000225444289	571815547	/nfs/dbraw/zinc/81/55/47/571815547.db2.gz	BZONFBIOSFTCRY-NRTHNPGXSA-N	2	2	628.664	1.024	40	0		KDABLP
O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O	ZINC000225444289	571815545	/nfs/dbraw/zinc/81/55/45/571815545.db2.gz	BZONFBIOSFTCRY-NRTHNPGXSA-N	2	2	628.664	1.024	40	0		KDABLP
O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O	ZINC000225444289	571815543	/nfs/dbraw/zinc/81/55/43/571815543.db2.gz	BZONFBIOSFTCRY-NRTHNPGXSA-N	2	2	628.664	1.024	40	0		KDABLP
O=C1C[C@@H]2O[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3CC3CCCCC3)N1)[C@@H](O)[C@H]2O	ZINC000225444730	571816138	/nfs/dbraw/zinc/81/61/38/571816138.db2.gz	LMKLUMXIOJMFMU-HDWXRUPBSA-N	2	2	606.711	1.027	40	0		KDABLP
O=C1C[C@@H]2O[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3CC3CCCCC3)N1)[C@@H](O)[C@H]2O	ZINC000225444730	571816133	/nfs/dbraw/zinc/81/61/33/571816133.db2.gz	LMKLUMXIOJMFMU-HDWXRUPBSA-N	2	2	606.711	1.027	40	0		KDABLP
O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3CC3CCCCC3)N1)[C@@H](O)[C@H]2O	ZINC000225444730	571816129	/nfs/dbraw/zinc/81/61/29/571816129.db2.gz	LMKLUMXIOJMFMU-HDWXRUPBSA-N	2	2	606.711	1.027	40	0		KDABLP
O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3CC3CCCCC3)N1)[C@@H](O)[C@H]2O	ZINC000225444730	571816124	/nfs/dbraw/zinc/81/61/24/571816124.db2.gz	LMKLUMXIOJMFMU-HDWXRUPBSA-N	2	2	606.711	1.027	40	0		KDABLP
Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CN(C(=O)CN3CC[NH+](C(C)C)CC3)CCO2)ccc1Cl	ZINC000585287607	1066220289	/nfs/dbraw/zinc/22/02/89/1066220289.db2.gz	ZOCPDHVINDZGBW-MUUNZHRXSA-N	2	2	550.144	1.815	40	0		KDABLP
Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CN(C(=O)CN3CC[NH+](C(C)C)CC3)CCO2)ccc1Cl	ZINC000585287612	1066220482	/nfs/dbraw/zinc/22/04/82/1066220482.db2.gz	ZOCPDHVINDZGBW-NDEPHWFRSA-N	2	2	550.144	1.815	40	0		KDABLP