smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccnc(N2CCN([C@@H]3C[NH2+][C@H](C(=O)N4CCSC4)C3)CC2)c1	ZINC000028889109	136153459	/nfs/dbraw/zinc/15/34/59/136153459.db2.gz	KADMBDCTIGXDBC-HOTGVXAUSA-N	1	0	372.498	0.339	1	30		FCEFRO
CCC(=O)[C@]12O[C@H]1[C@@H]1OC[C@H]2[C@@H]([NH3+])C[C@]12c1ccccc1N(OC)C2=O	ZINC000085506732	291028907	/nfs/dbraw/zinc/02/89/07/291028907.db2.gz	RFPHGCDVSVHKPW-IEPAWFDRSA-N	1	0	358.394	0.695	1	30	biogenic,in-vitro	FCEFRO
COC[C@@H]1CCCN1C(=O)CC(C)(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N	ZINC000040918115	205084800	/nfs/dbraw/zinc/08/48/00/205084800.db2.gz	NOCYAZAKAWIICU-OFQRWUPVSA-N	1	0	350.463	0.882	1	30		FCEFRO
COc1ccc(C[NH2+][C@@H]2[C@H]3CN(c4ncc(C(=O)NO)cn4)C[C@H]32)cc1	ZINC000101926829	205969206	/nfs/dbraw/zinc/96/92/06/205969206.db2.gz	ZOSHJLXUPUTKEC-ZSHCYNCHSA-N	1	0	355.398	0.829	1	30		FCEFRO
NC(=[NH2+])NCCCC(NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100388442	574418295	/nfs/dbraw/zinc/41/82/95/574418295.db2.gz	YBVNRVPRRUDICS-GFCCVEGCSA-N	1	0	360.418	0.493	1	30	endogenous,in-vitro	FCEFRO
CN1C(=C(O)NCCC[N+](C)(C)C)C(=O)c2ccccc2S1(=O)=O	ZINC000034037805	208103088	/nfs/dbraw/zinc/10/30/88/208103088.db2.gz	YVFCOADHXUJWFB-UHFFFAOYSA-O	1	0	354.452	0.916	1	30		FCEFRO
CO[C@H]1[NH2+][C@H]([C@H](O)CCC2=C(CCCCO)CCCC2=O)[C@@H](O)[C@@H]1O	ZINC000095909870	291029634	/nfs/dbraw/zinc/02/96/34/291029634.db2.gz	OUMAXXFKYZEZHE-HSFUPAIVSA-N	1	0	357.447	0.006	1	30	biogenic,in-vitro	FCEFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100385986	574417377	/nfs/dbraw/zinc/41/73/77/574417377.db2.gz	YKMCQPHPMXXWKU-GFCCVEGCSA-N	1	0	360.418	0.493	1	30	endogenous,in-vitro	FCEFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100385988	574417403	/nfs/dbraw/zinc/41/74/03/574417403.db2.gz	YKMCQPHPMXXWKU-LBPRGKRZSA-N	1	0	360.418	0.493	1	30	endogenous,in-vitro	FCEFRO
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H]([NH2+]CCO)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000028091764	207948443	/nfs/dbraw/zinc/94/84/43/207948443.db2.gz	IMSIHVNRVCNEOW-ZLJUKNTDSA-N	1	0	367.442	0.144	1	30		FCEFRO
N#Cc1cccnc1N1CCN([C@@H]2C[NH2+][C@H](C(=O)N3CCSC3)C2)CC1	ZINC000028889149	136153539	/nfs/dbraw/zinc/15/35/39/136153539.db2.gz	GCBZDMRXOLLFKL-HOTGVXAUSA-N	1	0	372.498	0.339	1	30		FCEFRO
CCn1cnc2c1nc(C#N)nc2Nc1ccc(CC(=O)NC(N)=[NH2+])cc1	ZINC000036380489	208159655	/nfs/dbraw/zinc/15/96/55/208159655.db2.gz	DWLHEQSEMQSGQS-UHFFFAOYSA-N	1	0	363.385	0.804	1	30		FCEFRO
N#Cc1ccc(N2CCN([C@@H]3C[NH2+][C@H](C(=O)N4CCSC4)C3)CC2)nc1	ZINC000028889144	136153530	/nfs/dbraw/zinc/15/35/30/136153530.db2.gz	IQCXFICIUMLNPY-HOTGVXAUSA-N	1	0	372.498	0.339	1	30		FCEFRO
CN1C(=O)c2nc(N3CCC[C@H]([NH3+])C3)n(Cc3ccccc3C#N)c2C1=O	ZINC000014953865	207532313	/nfs/dbraw/zinc/53/23/13/207532313.db2.gz	WVRGIUWTFUXDGX-AWEZNQCLSA-N	1	0	364.409	0.956	1	30	in-vitro	FCEFRO
O=C(NO)[C@H]1CC2(CC2)C[NH2+][C@@H]1C(=O)N1CCN2c3ccccc3C[C@H]2C1	ZINC000034801906	208111913	/nfs/dbraw/zinc/11/19/13/208111913.db2.gz	RINLHBFSMHCDCB-ZOBUZTSGSA-N	1	0	370.453	0.524	1	30		FCEFRO
CC[C@H](C)[C@H](NC[C@@H]([NH3+])CS)C(=O)N[C@H](CO)Cc1ccccc1	ZINC000036330460	208155370	/nfs/dbraw/zinc/15/53/70/208155370.db2.gz	LQIGMEPVLSMWQX-ORQFMDKSSA-N	1	0	353.532	0.968	1	30		FCEFRO
CCC/[NH+]=C1\N(CC)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N12	ZINC000061942215	212027815	/nfs/dbraw/zinc/02/78/15/212027815.db2.gz	BUCUIUDSAMFYCF-SADHBWLPSA-N	1	0	364.446	0.325	3	30		FCEFRO
Cn1ncc2nc(N3CCC[C@H]([NH3+])C3)n(Cc3cccc(C#N)c3)c2c1=O	ZINC000014953904	211106776	/nfs/dbraw/zinc/10/67/76/211106776.db2.gz	ZIGLAIZHAHOOFA-HNNXBMFYSA-N	1	0	363.425	0.977	1	30		FCEFRO
Cn1ncc2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3C#N)c2c1=O	ZINC000014953869	211106814	/nfs/dbraw/zinc/10/68/14/211106814.db2.gz	LHKIRHVRGCKYKZ-OAHLLOKOSA-N	1	0	363.425	0.977	1	30		FCEFRO
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)NO)C2CC[NH2+]CC2)cc1	ZINC000013586021	210143695	/nfs/dbraw/zinc/14/36/95/210143695.db2.gz	RLWLGGMXWQFGGX-MRXNPFEDSA-N	1	0	366.439	0.736	1	30		FCEFRO
C=C[C@@]1(O)C[N@H+]2CC[C@@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@@H]2NC(=O)C1	ZINC000095099438	291027261	/nfs/dbraw/zinc/02/72/61/291027261.db2.gz	GCZKTIYYMLKKFY-KDVGAUMMSA-N	1	0	358.438	0.644	1	30	biogenic,in-vitro	FCEFRO
Cn1ncc2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3cccc(C#N)c3)c2c1=O	ZINC000014953900	211107329	/nfs/dbraw/zinc/10/73/29/211107329.db2.gz	ZIGLAIZHAHOOFA-OAHLLOKOSA-N	1	0	363.425	0.977	1	30		FCEFRO
Cn1ncc2c(nc(N3CCC[C@@H]([NH3+])C3)n2Cc2ccccc2C#N)c1=O	ZINC000014953948	211106345	/nfs/dbraw/zinc/10/63/45/211106345.db2.gz	LBOOXTLFQGNNED-OAHLLOKOSA-N	1	0	363.425	0.977	1	30		FCEFRO
N#Cc1ccccc1Cn1c(=O)c(C#CCO)cnc1N1CCC[C@@H]([NH3+])C1	ZINC000034505733	132374487	/nfs/dbraw/zinc/37/44/87/132374487.db2.gz	FVXZVOJBKSJSNY-GOSISDBHSA-N	1	0	363.421	0.435	1	30		FCEFRO
CCn1c2cc(CC[NH3+])nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049783649	210061476	/nfs/dbraw/zinc/06/14/76/210061476.db2.gz	GXNBGLREIKBKRC-UHFFFAOYSA-N	1	0	355.402	0.707	1	30		FCEFRO
O=C1c2[nH]cc3c2C2=[N+](CC3)[C@H]3C[C@@]45C[C@@H](NC1=C24)S[C@@]5(O)C[C@H]3O	ZINC000096888330	222136464	/nfs/dbraw/zinc/13/64/64/222136464.db2.gz	OVIZTEVQLAFQBQ-FJABACCUSA-O	1	0	356.427	0.101	1	30		FCEFRO
CCn1c(-c2nonc2N)nc2c1c(OCCC[NH3+])cnc2C#CCCO	ZINC000040956030	210044896	/nfs/dbraw/zinc/04/48/96/210044896.db2.gz	BNYVNKCEEQZWJL-UHFFFAOYSA-N	1	0	371.401	0.545	1	30		FCEFRO
CC(=O)C1=COC[C@@]2(O)[C@@H]3C[C@]4(c5ccccc5N(C)C4=O)[C@H](C[C@@H]12)[NH2+]3	ZINC000095911957	291027473	/nfs/dbraw/zinc/02/74/73/291027473.db2.gz	HXDMVLNKWWFVGR-CBOSDZJASA-N	1	0	354.406	0.885	1	30	biogenic,in-vitro	FCEFRO
C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(NC(=O)CS)CCC(=O)[C@@H]3O5	ZINC000013736733	211055455	/nfs/dbraw/zinc/05/54/55/211055455.db2.gz	IFWCCHXFUMLVAF-WEZQJLTASA-N	1	0	374.462	0.799	1	30		FCEFRO
CN1C(=O)c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3C#N)c2C1=O	ZINC000014953861	211106168	/nfs/dbraw/zinc/10/61/68/211106168.db2.gz	WVRGIUWTFUXDGX-CQSZACIVSA-N	1	0	364.409	0.956	1	30		FCEFRO
NC(=[NH2+])NCCCC(NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100388446	574418285	/nfs/dbraw/zinc/41/82/85/574418285.db2.gz	YBVNRVPRRUDICS-LBPRGKRZSA-N	1	0	360.418	0.493	1	30	endogenous,in-vitro	FCEFRO
C[N+](C)(C)CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C[N+](C)(C)C)cc1	ZINC000027876078	717115011	/nfs/dbraw/zinc/11/50/11/717115011.db2.gz	CIQPNYGMOWXGAS-UHFFFAOYSA-P	1	0	372.491	0.683	1	30		FCEFRO
Cn1c(=O)cc(N2CCCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O	ZINC000066103211	221241148	/nfs/dbraw/zinc/24/11/48/221241148.db2.gz	ATZNEBZXNTYTGK-MRXNPFEDSA-N	1	0	353.426	0.785	1	30		FCEFRO
Cn1c(=O)cc(N2CCC[C@@](C)([NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O	ZINC000066103212	136136709	/nfs/dbraw/zinc/13/67/09/136136709.db2.gz	ODPLRMYULKQCHO-LJQANCHMSA-N	1	0	371.416	0.924	1	30		FCEFRO
C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)C=C(NCCC[NH3+])C3=O	ZINC000103028326	222319393	/nfs/dbraw/zinc/31/93/93/222319393.db2.gz	XKWGJXJNCKSWGL-VOJFVSQTSA-N	1	0	362.382	0.030	1	30		FCEFRO
COc1ccc(S(=O)(=O)N(CCN2CCCCC2)CC(=O)NO)cc1	ZINC000013764101	220093082	/nfs/dbraw/zinc/09/30/82/220093082.db2.gz	YEHKZVNFGURGEX-UHFFFAOYSA-N	1	0	371.459	0.677	1	30		FCEFRO
COC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc(Cl)cc1	ZINC000027902415	220550495	/nfs/dbraw/zinc/55/04/95/220550495.db2.gz	OPDXGWPOXIWLFK-NSHDSACASA-N	1	0	362.839	0.214	1	30		FCEFRO
C[NH+](C)CCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O	ZINC000049785953	221027784	/nfs/dbraw/zinc/02/77/84/221027784.db2.gz	HJCHHCDUMQBSQQ-UHFFFAOYSA-N	1	0	353.304	0.846	1	30		FCEFRO
CC(C)(CC(=O)N1CCC(=O)CC1)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000049036931	581093372	/nfs/dbraw/zinc/09/33/72/581093372.db2.gz	FDFFNTNCNATPDX-STQMWFEESA-N	1	0	352.410	0.399	1	30		FCEFRO
CCC[NH2+][C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1	ZINC000013835720	220096766	/nfs/dbraw/zinc/09/67/66/220096766.db2.gz	XXFJWMXXEYWBBT-SMDDNHRTSA-N	1	0	357.432	0.332	1	30		FCEFRO
CC[S@+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	ZINC000028001019	220556351	/nfs/dbraw/zinc/55/63/51/220556351.db2.gz	MMVRJSFVMXZCEG-RKFFSXRUSA-O	1	0	359.493	0.873	1	30		FCEFRO
Cc1cc(C)[n+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1	ZINC000013804318	220095760	/nfs/dbraw/zinc/09/57/60/220095760.db2.gz	VGCDYUUJWUQCLT-UHFFFAOYSA-O	1	0	362.475	0.906	1	30		FCEFRO
CCn1c2cc(OCC[NH3+])nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049089603	221019130	/nfs/dbraw/zinc/01/91/30/221019130.db2.gz	UZANYRRVDZSQGV-UHFFFAOYSA-N	1	0	371.401	0.543	1	30		FCEFRO
N#Cc1ccc(N2CCN([C@@H]3C[NH2+][C@H](C(=O)N4CCSC4)C3)CC2)cc1	ZINC000028889055	136153487	/nfs/dbraw/zinc/15/34/87/136153487.db2.gz	SJJGGIHSWNQIAO-ROUUACIJSA-N	1	0	371.510	0.944	1	30		FCEFRO
CCOC(=O)C[n+]1c(Br)c(Br)n(C)c1CO	ZINC000095589075	221966394	/nfs/dbraw/zinc/96/63/94/221966394.db2.gz	CSIMJWQOHCNPFI-UHFFFAOYSA-N	1	0	357.022	0.893	1	30		FCEFRO
NC(=[NH2+])NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1	ZINC000013861280	220098611	/nfs/dbraw/zinc/09/86/11/220098611.db2.gz	FWMLVCYBCSOEBZ-HOTGVXAUSA-N	1	0	373.457	0.167	1	30	in-vivo	FCEFRO
Cc1cccc(N2CCN(C(=O)[C@H]3[NH2+]CC4(CC4)C[C@@H]3C(=O)NO)CC2)c1	ZINC000029037943	136153589	/nfs/dbraw/zinc/15/35/89/136153589.db2.gz	KAJHXHOIEARPHN-IRXDYDNUSA-N	1	0	372.469	0.907	1	30		FCEFRO
C=C[C@@]1(O)C[N@H+]2CC[C@@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@H]2NC(=O)C1	ZINC000095099437	560062436	/nfs/dbraw/zinc/06/24/36/560062436.db2.gz	GCZKTIYYMLKKFY-MCQZLPRZSA-N	1	0	358.438	0.644	1	30	biogenic,in-vitro	FCEFRO