smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(Cc2cccs2)CC1	ZINC000248123152	569316395	/nfs/dbraw/zinc/31/63/95/569316395.db2.gz	KUURAXLUFALKFQ-UTKZUKDTSA-N	1	3	401.551	4.058	40	0		HIABHO
C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(Cc2cccs2)CC1	ZINC000248123152	569316397	/nfs/dbraw/zinc/31/63/97/569316397.db2.gz	KUURAXLUFALKFQ-UTKZUKDTSA-N	1	3	401.551	4.058	40	0		HIABHO
C[NH+](C)CCn1ncc2c1-c1ccccc1OC21CCN(Cc2cccs2)CC1	ZINC000306143486	568904874	/nfs/dbraw/zinc/90/48/74/568904874.db2.gz	YDJXEYSCYRXIMQ-UHFFFAOYSA-N	1	3	408.571	4.057	40	0		HIABHO
Cc1ccc(CN2CCC(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)CC2)cc1	ZINC000038831238	558816700	/nfs/dbraw/zinc/81/67/00/558816700.db2.gz	ZMRMRWHPEVSGDX-UHFFFAOYSA-N	1	3	405.586	4.119	40	0		HIABHO
O=C(NCCC[NH+]1CCCCCC1)c1ccc(CN2CCc3ccccc3C2)cc1	ZINC000013668697	558560512	/nfs/dbraw/zinc/56/05/12/558560512.db2.gz	HAVWUIDDCBGWKR-UHFFFAOYSA-N	1	3	405.586	4.241	40	0		HIABHO
Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)CC1	ZINC000219406353	568491372	/nfs/dbraw/zinc/49/13/72/568491372.db2.gz	MGVSLLGNNBVJPG-UHFFFAOYSA-N	1	3	421.585	4.319	40	0		HIABHO
Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(OC4CCN(C)CC4)cc3)CC2)cc1	ZINC000219409902	568491395	/nfs/dbraw/zinc/49/13/95/568491395.db2.gz	AMOCQVVOUGWJSJ-UHFFFAOYSA-N	1	3	421.585	4.319	40	0		HIABHO
CC(C)N1CCOC[C@@]2(CC[C@H](C[NH2+]Cc3ccc(Cl)c(C(F)(F)F)c3)O2)C1	ZINC000306131595	568893856	/nfs/dbraw/zinc/89/38/56/568893856.db2.gz	KJKFRCMFOHXFQC-VQIMIIECSA-N	1	3	420.903	4.107	40	0		HIABHO
CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](Cc2cccs2)C1	ZINC000004237322	291263539	/nfs/dbraw/zinc/26/35/39/291263539.db2.gz	GXCPVRRQLCSKLW-AZUAARDMSA-N	1	3	419.594	4.258	40	0	biogenic,in-vitro	HIABHO
CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@H+](Cc2cccs2)C1	ZINC000004237322	291263543	/nfs/dbraw/zinc/26/35/43/291263543.db2.gz	GXCPVRRQLCSKLW-AZUAARDMSA-N	1	3	419.594	4.258	40	0	biogenic,in-vitro	HIABHO
O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000224848866	568600236	/nfs/dbraw/zinc/60/02/36/568600236.db2.gz	SGJQANMPZQCKQP-XMMPIXPASA-N	1	3	423.576	4.340	40	0		HIABHO
CC1CC[NH+](CCCNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)CC1	ZINC000022913989	558520828	/nfs/dbraw/zinc/52/08/28/558520828.db2.gz	RJRCDDMWEKYHGS-UHFFFAOYSA-N	1	3	405.586	4.097	40	0		HIABHO
O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000038831108	558816555	/nfs/dbraw/zinc/81/65/55/558816555.db2.gz	QQVXPKRKWQNYEF-XMMPIXPASA-N	1	3	423.576	4.340	40	0		HIABHO
Cc1ccc(CN2CCC(C(=O)NCc3ccccc3C[NH+]3CCCC3)CC2)cc1	ZINC000224790134	568596843	/nfs/dbraw/zinc/59/68/43/568596843.db2.gz	KHFRBYFJOVCGJM-UHFFFAOYSA-N	1	3	405.586	4.119	40	0		HIABHO
O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CCN(Cc2ccc(F)cc2)CC1	ZINC000224840081	568599586	/nfs/dbraw/zinc/59/95/86/568599586.db2.gz	QCNMZSXFJIGHFY-UHFFFAOYSA-N	1	3	423.576	4.340	40	0		HIABHO
Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(OC4CCN(C)CC4)cc3)CC2)c1	ZINC000219408115	568491385	/nfs/dbraw/zinc/49/13/85/568491385.db2.gz	CVEGGFVNOLIOTH-UHFFFAOYSA-N	1	3	421.585	4.319	40	0		HIABHO
O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000224848906	568600256	/nfs/dbraw/zinc/60/02/56/568600256.db2.gz	SGJQANMPZQCKQP-DEOSSOPVSA-N	1	3	423.576	4.340	40	0		HIABHO
O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(Cc2ccccc2)CC1	ZINC000038831179	558816722	/nfs/dbraw/zinc/81/67/22/558816722.db2.gz	LNVDWMZULMPHER-UHFFFAOYSA-N	1	3	405.586	4.201	40	0		HIABHO
COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@H]2CCC[N@H+](Cc3cccc(C)c3)C2)N(C)C1	ZINC000248133692	569316305	/nfs/dbraw/zinc/31/63/05/569316305.db2.gz	NVOOLVRPFINNGN-ZDXQCDESSA-N	1	3	421.585	4.175	40	0		HIABHO
COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@H]2CCC[N@@H+](Cc3cccc(C)c3)C2)N(C)C1	ZINC000248133692	569316306	/nfs/dbraw/zinc/31/63/06/569316306.db2.gz	NVOOLVRPFINNGN-ZDXQCDESSA-N	1	3	421.585	4.175	40	0		HIABHO
O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000038831125	558816521	/nfs/dbraw/zinc/81/65/21/558816521.db2.gz	BOMDWESAZQDNSB-DEOSSOPVSA-N	1	3	423.576	4.340	40	0		HIABHO
COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@@H]2CCC[N@H+](Cc3cccc(C)c3)C2)N(C)C1	ZINC000019234970	569345296	/nfs/dbraw/zinc/34/52/96/569345296.db2.gz	NVOOLVRPFINNGN-AKFKNWHVSA-N	1	3	421.585	4.175	40	0		HIABHO
COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@@H]2CCC[N@@H+](Cc3cccc(C)c3)C2)N(C)C1	ZINC000019234970	569345297	/nfs/dbraw/zinc/34/52/97/569345297.db2.gz	NVOOLVRPFINNGN-AKFKNWHVSA-N	1	3	421.585	4.175	40	0		HIABHO
O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000038831124	558816539	/nfs/dbraw/zinc/81/65/39/558816539.db2.gz	BOMDWESAZQDNSB-XMMPIXPASA-N	1	3	423.576	4.340	40	0		HIABHO
O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(Cc2ccccc2)CC1	ZINC000038831188	558816692	/nfs/dbraw/zinc/81/66/92/558816692.db2.gz	VEBLRDBTDYVXBZ-UHFFFAOYSA-N	1	3	405.586	4.201	40	0		HIABHO
COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@H]2CCC[N@H+](Cc3cccc(C)c3)C2)N(C)C1	ZINC000248133686	569316432	/nfs/dbraw/zinc/31/64/32/569316432.db2.gz	NVOOLVRPFINNGN-WMTXJRDZSA-N	1	3	421.585	4.175	40	0		HIABHO
COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@H]2CCC[N@@H+](Cc3cccc(C)c3)C2)N(C)C1	ZINC000248133686	569316433	/nfs/dbraw/zinc/31/64/33/569316433.db2.gz	NVOOLVRPFINNGN-WMTXJRDZSA-N	1	3	421.585	4.175	40	0		HIABHO
CCOc1cc(C[NH2+]CCCN(C)C)cc(Br)c1OCc1ccccc1	ZINC000008254045	557778203	/nfs/dbraw/zinc/77/82/03/557778203.db2.gz	LBLAWSLYDLRVDP-UHFFFAOYSA-N	1	3	421.379	4.468	40	0		HIABHO
CN1Cc2ccccc2OC2(CCC([N@H+](C)Cc3ccc4c(c3)OCCO4)CC2)C1	ZINC000019590891	558940893	/nfs/dbraw/zinc/94/08/93/558940893.db2.gz	WVSPESVJYJEQLO-UHFFFAOYSA-N	1	3	408.542	4.095	40	0		HIABHO
CN1Cc2ccccc2OC2(CCC([N@@H+](C)Cc3ccc4c(c3)OCCO4)CC2)C1	ZINC000019590891	558940894	/nfs/dbraw/zinc/94/08/94/558940894.db2.gz	WVSPESVJYJEQLO-UHFFFAOYSA-N	1	3	408.542	4.095	40	0		HIABHO
COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@@H]2CCC[N@H+](Cc3cccc(C)c3)C2)N(C)C1	ZINC000019234972	569345346	/nfs/dbraw/zinc/34/53/46/569345346.db2.gz	NVOOLVRPFINNGN-CQOQZXRMSA-N	1	3	421.585	4.175	40	0		HIABHO
COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@@H]2CCC[N@@H+](Cc3cccc(C)c3)C2)N(C)C1	ZINC000019234972	569345347	/nfs/dbraw/zinc/34/53/47/569345347.db2.gz	NVOOLVRPFINNGN-CQOQZXRMSA-N	1	3	421.585	4.175	40	0		HIABHO
CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](Cc2ccccc2)C1	ZINC000004237323	291263566	/nfs/dbraw/zinc/26/35/66/291263566.db2.gz	AMBGVWFHGMEKGZ-JTHBVZDNSA-N	1	3	413.565	4.196	40	0	biogenic,in-vitro	HIABHO
CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@H+](Cc2ccccc2)C1	ZINC000004237323	291263570	/nfs/dbraw/zinc/26/35/70/291263570.db2.gz	AMBGVWFHGMEKGZ-JTHBVZDNSA-N	1	3	413.565	4.196	40	0	biogenic,in-vitro	HIABHO
O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CC[C@H]1N(CCc1ccccc1)Cc1cccs1	ZINC000585263546	559112036	/nfs/dbraw/zinc/11/20/36/559112036.db2.gz	CUCAVLXDUWADBA-UBFVSLLYSA-N	1	3	406.595	4.475	40	0		HIABHO
CC[NH+](CC)CCOc1ccc2ccccc2c1[C@H](Cc1ccccc1)NCCO	ZINC000001594066	557275329	/nfs/dbraw/zinc/27/53/29/557275329.db2.gz	HPALWLAMKCOLKU-DEOSSOPVSA-N	1	3	406.570	4.426	40	0		HIABHO
C[N@@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(Cc2cccs2)CC1	ZINC000248123156	569316317	/nfs/dbraw/zinc/31/63/17/569316317.db2.gz	KUURAXLUFALKFQ-UWJYYQICSA-N	1	3	401.551	4.058	40	0		HIABHO
C[N@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(Cc2cccs2)CC1	ZINC000248123156	569316318	/nfs/dbraw/zinc/31/63/18/569316318.db2.gz	KUURAXLUFALKFQ-UWJYYQICSA-N	1	3	401.551	4.058	40	0		HIABHO
Cc1cccc(CN2CCC(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)CC2)c1	ZINC000038831218	558816761	/nfs/dbraw/zinc/81/67/61/558816761.db2.gz	PWGZEGUTBJYINH-UHFFFAOYSA-N	1	3	405.586	4.119	40	0		HIABHO
O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000038831109	558816566	/nfs/dbraw/zinc/81/65/66/558816566.db2.gz	QQVXPKRKWQNYEF-DEOSSOPVSA-N	1	3	423.576	4.340	40	0		HIABHO
O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1	ZINC000038831429	558816743	/nfs/dbraw/zinc/81/67/43/558816743.db2.gz	JRQMLVIQVXESJN-UHFFFAOYSA-N	1	3	423.576	4.340	40	0		HIABHO
CC[NH+](CC)CCOc1ccc2ccccc2c1[C@@H](Cc1ccccc1)NCCO	ZINC000006382326	557700753	/nfs/dbraw/zinc/70/07/53/557700753.db2.gz	HPALWLAMKCOLKU-XMMPIXPASA-N	1	3	406.570	4.426	40	0		HIABHO
CC(C)[N@@H+]1CCOC[C@@]2(CC[C@H](CNCc3ccc(-c4ccc(Cl)cc4)o3)O2)C1	ZINC000248146645	568747690	/nfs/dbraw/zinc/74/76/90/568747690.db2.gz	FBJOQKKBNPBUNL-FYYLOGMGSA-N	1	3	418.965	4.348	40	0		HIABHO
CC(C)[N@H+]1CCOC[C@@]2(CC[C@H](CNCc3ccc(-c4ccc(Cl)cc4)o3)O2)C1	ZINC000248146645	568747691	/nfs/dbraw/zinc/74/76/91/568747691.db2.gz	FBJOQKKBNPBUNL-FYYLOGMGSA-N	1	3	418.965	4.348	40	0		HIABHO
O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(Cc2ccc(F)cc2)CC1	ZINC000038831438	558816696	/nfs/dbraw/zinc/81/66/96/558816696.db2.gz	BJYVDIROUJPTEC-UHFFFAOYSA-N	1	3	423.576	4.340	40	0		HIABHO
COc1cc(C[NH2+]CCCN(C)C)cc(Br)c1OCc1ccccc1	ZINC000008373827	557784206	/nfs/dbraw/zinc/78/42/06/557784206.db2.gz	SKFYXKCDNCRNOP-UHFFFAOYSA-N	1	3	407.352	4.078	40	0		HIABHO
C[N@@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(Cc2cccs2)CC1	ZINC000019587743	558939817	/nfs/dbraw/zinc/93/98/17/558939817.db2.gz	KUURAXLUFALKFQ-LAUBAEHRSA-N	1	3	401.551	4.058	40	0		HIABHO
C[N@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(Cc2cccs2)CC1	ZINC000019587743	558939820	/nfs/dbraw/zinc/93/98/20/558939820.db2.gz	KUURAXLUFALKFQ-LAUBAEHRSA-N	1	3	401.551	4.058	40	0		HIABHO
C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(Cc2cccs2)CC1	ZINC000019587745	558939848	/nfs/dbraw/zinc/93/98/48/558939848.db2.gz	KUURAXLUFALKFQ-DYESRHJHSA-N	1	3	401.551	4.058	40	0		HIABHO
C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(Cc2cccs2)CC1	ZINC000019587745	558939850	/nfs/dbraw/zinc/93/98/50/558939850.db2.gz	KUURAXLUFALKFQ-DYESRHJHSA-N	1	3	401.551	4.058	40	0		HIABHO
Cc1ccc(CN2CCC(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)CC2)cc1	ZINC000038831247	558816781	/nfs/dbraw/zinc/81/67/81/558816781.db2.gz	RKRDBIIWAZKFDK-UHFFFAOYSA-N	1	3	405.586	4.119	40	0		HIABHO