smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)NCCNC(=O)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(C[NH+](C)C)nn1	ZINC000008299052	291093828	/nfs/dbraw/zinc/09/38/28/291093828.db2.gz	NDAMGHYCGWTIEE-UAGQMJEPSA-N	2	2	377.493	-0.698	40	0	biogenic,in-vitro	GBABLP
NC(=O)C1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccc(F)cc3)[C@@H]2O)CC1	ZINC000012529672	291097671	/nfs/dbraw/zinc/09/76/71/291097671.db2.gz	RVOGUJWVVJVYDS-ZQOJQMTGSA-N	2	2	379.432	-0.034	40	0	biogenic,in-vitro	GBABLP
CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CC[NH+](C)CC3)[N@@H+]2C1	ZINC000015708599	519712483	/nfs/dbraw/zinc/71/24/83/519712483.db2.gz	UNTUHHDKQRTRRF-XHSDSOJGSA-N	2	2	394.520	-0.811	40	0	biogenic,in-vitro	GBABLP
CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CC[NH+](C)CC3)[N@H+]2C1	ZINC000015708599	519712482	/nfs/dbraw/zinc/71/24/82/519712482.db2.gz	UNTUHHDKQRTRRF-XHSDSOJGSA-N	2	2	394.520	-0.811	40	0	biogenic,in-vitro	GBABLP
Cc1nnc(SC(C(=O)N2CC[NH+](C)CC2)C(=O)N2CC[NH+](C)CC2)s1	ZINC000016363409	210188307	/nfs/dbraw/zinc/18/83/07/210188307.db2.gz	YOISOBVUIAKYNM-UHFFFAOYSA-N	2	2	398.558	-0.145	40	0		GBABLP
COc1ccc(C[NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H]([NH+]3CCC(C(N)=O)CC3)[C@H]2O)cc1	ZINC000020463880	560092867	/nfs/dbraw/zinc/09/28/67/560092867.db2.gz	GRMXINZTMXDWTK-YFYQMDMQSA-N	2	2	391.468	-0.165	40	0	biogenic,in-vitro	GBABLP
COc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCC(N)=O	ZINC000022075596	530192131	/nfs/dbraw/zinc/19/21/31/530192131.db2.gz	RQLAQTCYTUMIEK-UHFFFAOYSA-N	2	2	376.251	-0.007	40	0		GBABLP
CN1[C@@H]2CC[NH2+][C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCN(c2cccc[nH+]2)CC1	ZINC000022923213	136204583	/nfs/dbraw/zinc/20/45/83/136204583.db2.gz	FIYFJHYMWTYJIY-FCEWJHQRSA-N	2	2	386.500	-0.329	40	0	biogenic,in-vitro	GBABLP
C[N@H+]1[C@@H]2CCN(Cc3[nH]cc[nH+]3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1	ZINC000022923301	560092009	/nfs/dbraw/zinc/09/20/09/560092009.db2.gz	XYJQPRITTJVREG-DAYGRLMNSA-N	2	2	390.488	-0.578	40	0	biogenic,in-vitro	GBABLP
C[N@@H+]1[C@@H]2CCN(Cc3[nH]cc[nH+]3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1	ZINC000022923301	560092007	/nfs/dbraw/zinc/09/20/07/560092007.db2.gz	XYJQPRITTJVREG-DAYGRLMNSA-N	2	2	390.488	-0.578	40	0	biogenic,in-vitro	GBABLP
Cn1ccnc1SC(C(=O)N1CC[NH+](C)CC1)C(=O)N1CC[NH+](C)CC1	ZINC000034695140	570298121	/nfs/dbraw/zinc/29/81/21/570298121.db2.gz	UIXAWXKGQBMQTF-UHFFFAOYSA-N	2	2	380.518	-0.571	40	0		GBABLP
Cn1cc[nH+]c1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCOCC3)[C@@H](O)[C@H]2O1	ZINC000225520323	560042175	/nfs/dbraw/zinc/04/21/75/560042175.db2.gz	SDRDOFLFUJSTNW-HIBCTMLNSA-N	2	2	394.472	-0.519	40	0	biogenic,in-vitro	GBABLP
Cn1cc[nH+]c1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CC[NH2+]CC3)[C@@H](O)[C@H]2O1	ZINC000225520553	206054787	/nfs/dbraw/zinc/05/47/87/206054787.db2.gz	HSCLOKRTYZRMLU-HIBCTMLNSA-N	3	2	393.488	-0.946	40	0	biogenic,in-vitro	GBABLP
CC(=O)N[C@@H]1C[C@@H](O)C[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000257204108	570487511	/nfs/dbraw/zinc/48/75/11/570487511.db2.gz	ATBUXLXCOBTKHT-VAMGGRTRSA-N	2	2	377.485	-0.049	40	0		GBABLP
CC(=O)N[C@@H]1C[C@@H](O)C[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000257204108	570487508	/nfs/dbraw/zinc/48/75/08/570487508.db2.gz	ATBUXLXCOBTKHT-VAMGGRTRSA-N	2	2	377.485	-0.049	40	0		GBABLP
COCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(OCC[NH+](C)C)c(OC)c2)C[C@H]1O	ZINC000257267141	570488790	/nfs/dbraw/zinc/48/87/90/570488790.db2.gz	MGCKIJCECOLWBF-HZPDHXFCSA-N	2	2	381.473	-0.057	40	0		GBABLP
COCC(=O)N[C@@H]1C[N@H+](Cc2ccc(OCC[NH+](C)C)c(OC)c2)C[C@H]1O	ZINC000257267141	570488785	/nfs/dbraw/zinc/48/87/85/570488785.db2.gz	MGCKIJCECOLWBF-HZPDHXFCSA-N	2	2	381.473	-0.057	40	0		GBABLP
COCC(=O)NC[C@]1(O)C[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000257282514	570488677	/nfs/dbraw/zinc/48/86/77/570488677.db2.gz	OUABRKIMOLKDKT-QUCCMNQESA-N	2	2	393.484	-0.811	40	0		GBABLP
COCC(=O)NC[C@]1(O)C[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000257282514	570488676	/nfs/dbraw/zinc/48/86/76/570488676.db2.gz	OUABRKIMOLKDKT-QUCCMNQESA-N	2	2	393.484	-0.811	40	0		GBABLP
CN(C(=O)c1ccc(OCCC[NH3+])cc1)[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O	ZINC000257308222	570779302	/nfs/dbraw/zinc/77/93/02/570779302.db2.gz	TVWZXLNQGJAXMQ-ZHALLVOQSA-N	2	2	390.484	-0.190	40	0		GBABLP
CN(C(=O)c1ccc(OCCC[NH3+])cc1)[C@@H]1CC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O	ZINC000257308222	570779300	/nfs/dbraw/zinc/77/93/00/570779300.db2.gz	TVWZXLNQGJAXMQ-ZHALLVOQSA-N	2	2	390.484	-0.190	40	0		GBABLP
COc1cc(C[N@H+]2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)ccc1OCC[NH+](C)C	ZINC000257310936	570489155	/nfs/dbraw/zinc/48/91/55/570489155.db2.gz	UHGGUMKEQSOWIQ-HUUCEWRRSA-N	2	2	387.502	-0.270	40	0		GBABLP
COc1cc(C[N@@H+]2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)ccc1OCC[NH+](C)C	ZINC000257310936	570489152	/nfs/dbraw/zinc/48/91/52/570489152.db2.gz	UHGGUMKEQSOWIQ-HUUCEWRRSA-N	2	2	387.502	-0.270	40	0		GBABLP
CN(C(=O)c1ccc(OCC[NH3+])cc1)[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O	ZINC000257316221	212023617	/nfs/dbraw/zinc/02/36/17/212023617.db2.gz	VEQUHGZMNBXEDY-ZHALLVOQSA-N	2	2	390.484	-0.190	40	0		GBABLP
CN(C(=O)c1ccc(OCC[NH3+])cc1)[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O	ZINC000257316221	212023614	/nfs/dbraw/zinc/02/36/14/212023614.db2.gz	VEQUHGZMNBXEDY-ZHALLVOQSA-N	2	2	390.484	-0.190	40	0		GBABLP
[NH3+]CCOc1cccc(C(=O)N[C@@H]2CCC[C@@H]([N@H+]3CCNC(=O)C3)[C@@H]2O)c1	ZINC000257331370	209076437	/nfs/dbraw/zinc/07/64/37/209076437.db2.gz	XSOVZNHVYRHSLE-JFIYKMOQSA-N	2	2	376.457	-0.532	40	0		GBABLP
[NH3+]CCOc1cccc(C(=O)N[C@@H]2CCC[C@@H]([N@@H+]3CCNC(=O)C3)[C@@H]2O)c1	ZINC000257331370	209076434	/nfs/dbraw/zinc/07/64/34/209076434.db2.gz	XSOVZNHVYRHSLE-JFIYKMOQSA-N	2	2	376.457	-0.532	40	0		GBABLP
[NH3+]CCCOc1ccc(C(=O)N[C@@H]2CCC[C@@H]([N@H+]3CCNC(=O)C3)[C@@H]2O)cc1	ZINC000257335961	570783473	/nfs/dbraw/zinc/78/34/73/570783473.db2.gz	YMOVWGQFDCFVDS-ZHALLVOQSA-N	2	2	390.484	-0.142	40	0		GBABLP
[NH3+]CCCOc1ccc(C(=O)N[C@@H]2CCC[C@@H]([N@@H+]3CCNC(=O)C3)[C@@H]2O)cc1	ZINC000257335961	570783472	/nfs/dbraw/zinc/78/34/72/570783472.db2.gz	YMOVWGQFDCFVDS-ZHALLVOQSA-N	2	2	390.484	-0.142	40	0		GBABLP
CS(=O)(=O)N[C@@H]1C[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@H]1O	ZINC000257337147	570486890	/nfs/dbraw/zinc/48/68/90/570486890.db2.gz	YROUTBHEEHUTGE-QZTJIDSGSA-N	2	2	399.513	-0.508	40	0		GBABLP
CS(=O)(=O)N[C@@H]1C[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@H]1O	ZINC000257337147	570486887	/nfs/dbraw/zinc/48/68/87/570486887.db2.gz	YROUTBHEEHUTGE-QZTJIDSGSA-N	2	2	399.513	-0.508	40	0		GBABLP
CC(=O)N1C[C@H](O)C[C@@H]([NH2+]Cc2cccc(C[NH+]3CCOCC3)c2)[C@H](O)C1	ZINC000257337830	570486831	/nfs/dbraw/zinc/48/68/31/570486831.db2.gz	YUOYVXPCLXXZEV-VAMGGRTRSA-N	2	2	377.485	-0.049	40	0		GBABLP
Cn1c[nH+]cc1C[N@H+]1CC[C@@H]2[C@@H](CO[C@H]2CC(=O)NC2CS(=O)(=O)C2)C1	ZINC000585109448	570941445	/nfs/dbraw/zinc/94/14/45/570941445.db2.gz	PRLPOFYQZURDHJ-WQVCFCJDSA-N	2	2	382.486	-0.440	40	0		GBABLP
Cn1c[nH+]cc1C[N@@H+]1CC[C@@H]2[C@@H](CO[C@H]2CC(=O)NC2CS(=O)(=O)C2)C1	ZINC000585109448	570941442	/nfs/dbraw/zinc/94/14/42/570941442.db2.gz	PRLPOFYQZURDHJ-WQVCFCJDSA-N	2	2	382.486	-0.440	40	0		GBABLP
C[NH+]1CCN([C@H]2C[N@H+](Cc3ccc(OCCOCCO)cc3)C[C@@H]2O)CC1	ZINC000585270540	570239363	/nfs/dbraw/zinc/23/93/63/570239363.db2.gz	ZGLHYVGZCXWZNY-PMACEKPBSA-N	2	2	379.501	-0.133	40	0		GBABLP
C[NH+]1CCN([C@@H]2C[N@H+](Cc3ccc(OCCOCCO)cc3)C[C@@H]2O)CC1	ZINC000585270547	570239414	/nfs/dbraw/zinc/23/94/14/570239414.db2.gz	ZGLHYVGZCXWZNY-UXHICEINSA-N	2	2	379.501	-0.133	40	0		GBABLP
CC(=O)NC[C@]1(O)CC[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000585270819	570239423	/nfs/dbraw/zinc/23/94/23/570239423.db2.gz	BKLXXMIRDJJGIM-WOJBJXKFSA-N	2	2	377.485	-0.047	40	0		GBABLP
CC(=O)NC[C@]1(O)CC[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000585270819	570239422	/nfs/dbraw/zinc/23/94/22/570239422.db2.gz	BKLXXMIRDJJGIM-WOJBJXKFSA-N	2	2	377.485	-0.047	40	0		GBABLP
COCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@H]1O	ZINC000585273588	570241971	/nfs/dbraw/zinc/24/19/71/570241971.db2.gz	QROIYXRBWQOERW-RTBURBONSA-N	2	2	393.484	-0.295	40	0		GBABLP
COCC(=O)N[C@@H]1C[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@H]1O	ZINC000585273588	570241966	/nfs/dbraw/zinc/24/19/66/570241966.db2.gz	QROIYXRBWQOERW-RTBURBONSA-N	2	2	393.484	-0.295	40	0		GBABLP
O=C(Cc1ccccc1)N1CC[C@H](O)[C@@](O)(C[NH2+]CCC[NH+]2CCOCC2)C1	ZINC000585284945	570254265	/nfs/dbraw/zinc/25/42/65/570254265.db2.gz	MGDDILPNFBNXSR-PZJWPPBQSA-N	2	2	391.512	-0.135	40	0		GBABLP
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCC[NH+]2CCOCC2)C1	ZINC000585291003	570259531	/nfs/dbraw/zinc/25/95/31/570259531.db2.gz	YWXCYDUFINAGGB-MSOLQXFVSA-N	2	2	399.513	-0.905	40	0		GBABLP
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CC[NH+]2CCCCC2)C1	ZINC000585291386	570259914	/nfs/dbraw/zinc/25/99/14/570259914.db2.gz	OPXWIDOVTFSLGZ-MSOLQXFVSA-N	2	2	383.514	-0.142	40	0		GBABLP
O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCC[NH+]2CCOCC2)C1	ZINC000585292137	570261271	/nfs/dbraw/zinc/26/12/71/570261271.db2.gz	WWYPHDUVWHELOK-CTNGQTDRSA-N	2	2	391.512	-0.135	40	0		GBABLP