smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C[N@H+](C)Cc2cccc(OC[C@@H](O)C[NH+]3CCCCCC3)c2)cc1OC	ZINC000012744661	524006639	/nfs/dbraw/zinc/00/66/39/524006639.db2.gz	XFCUVTADLGAOSU-QHCPKHFHSA-N	2	0	442.600	3.952	10	0		IHAERP
CN(Cc1cccnc1)C(=O)C1CC[NH+](C2CC[NH+](CCCc3ccccc3)CC2)CC1	ZINC000012448501	523413490	/nfs/dbraw/zinc/41/34/90/523413490.db2.gz	VEGZUZKIANFMTL-UHFFFAOYSA-N	2	0	434.628	3.849	10	0		IHAERP
O[C@H](COc1cccc(CN2CCC[N@@H+](C3CCCC3)CC2)c1)C[NH+]1CCCCCC1	ZINC000022852937	526291144	/nfs/dbraw/zinc/29/11/44/526291144.db2.gz	HLPAWRQDAANIRT-VWLOTQADSA-N	2	0	429.649	3.753	10	0		IHAERP
CCC[NH+]1CCC(NCc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCCCCCC3)c2)CC1	ZINC000015066037	568635391	/nfs/dbraw/zinc/63/53/91/568635391.db2.gz	YTYVZMPWRRGCES-DEOSSOPVSA-N	2	0	447.664	3.665	10	0		IHAERP
CC[N@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[NH+](C)Cc2ccccc2)c1	ZINC000012202374	521422609	/nfs/dbraw/zinc/42/26/09/521422609.db2.gz	NQZXBOQXTJGZSX-RUZDIDTESA-N	2	0	449.595	3.984	10	0		IHAERP
COc1cc(CN(C)CCC[NH+]2CCCC2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1	ZINC000012835258	522350377	/nfs/dbraw/zinc/35/03/77/522350377.db2.gz	SQDDPUCUWGHDOJ-XMMPIXPASA-N	2	0	447.664	3.619	10	0		IHAERP
c1nc(N2CCOCC2)sc1C[N@H+](C[C@@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1	ZINC000012372906	526599748	/nfs/dbraw/zinc/59/97/48/526599748.db2.gz	RUXHCXURSFTXFH-QFIPXVFZSA-N	2	0	448.677	3.615	10	0		IHAERP
COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCC[N@@H+]2CCC[C@H](O)C2)c(F)c1	ZINC000055132840	569290483	/nfs/dbraw/zinc/29/04/83/569290483.db2.gz	ZSVZYEIOBHFQKI-NRFANRHFSA-N	2	0	438.547	3.623	10	0		IHAERP
COc1cc(CN(C)CCC[NH+]2CCCC2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1	ZINC000012835256	522349522	/nfs/dbraw/zinc/34/95/22/522349522.db2.gz	SQDDPUCUWGHDOJ-DEOSSOPVSA-N	2	0	447.664	3.619	10	0		IHAERP
Cc1ncccc1C(=O)N(CCC[NH+](C)C)CC1CC[NH+](C2Cc3ccccc3C2)CC1	ZINC000012714048	527354606	/nfs/dbraw/zinc/35/46/06/527354606.db2.gz	FUOKKIITQOHQFL-UHFFFAOYSA-N	2	0	434.628	3.663	10	0		IHAERP
CC[N@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[NH+](C)Cc2ccccc2)c1	ZINC000012202367	521422995	/nfs/dbraw/zinc/42/29/95/521422995.db2.gz	NQZXBOQXTJGZSX-VWLOTQADSA-N	2	0	449.595	3.984	10	0		IHAERP
O[C@@H](COc1ccccc1C[NH2+]Cc1cc2ccccc2s1)C[NH+]1CCSCC1	ZINC000012472117	527662281	/nfs/dbraw/zinc/66/22/81/527662281.db2.gz	UHLGEAKDYMLVEG-HXUWFJFHSA-N	2	0	428.623	3.980	10	0		IHAERP
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccccc3)C2)cc1	ZINC000015070184	556494931	/nfs/dbraw/zinc/49/49/31/556494931.db2.gz	KCKHCHINMAQFEC-RPWUZVMVSA-N	2	0	439.625	3.595	10	0		IHAERP
CCC[NH+]1CCC(NCc2ccc(OC)c(OC[C@H](O)C[NH+]3CCCCCCC3)c2)CC1	ZINC000015066038	568635186	/nfs/dbraw/zinc/63/51/86/568635186.db2.gz	YTYVZMPWRRGCES-XMMPIXPASA-N	2	0	447.664	3.665	10	0		IHAERP
CCC[C@H]([NH2+]CCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCC2)cn1	ZINC000071341805	563162635	/nfs/dbraw/zinc/16/26/35/563162635.db2.gz	ZPHGFZZXUVZVFX-NRFANRHFSA-N	2	0	447.574	3.932	10	0		IHAERP
Cc1ccccc1C[NH+]1CCC(Oc2ccc(C(=O)NCC[NH+](C)C)cc2Cl)CC1	ZINC000012477486	525138012	/nfs/dbraw/zinc/13/80/12/525138012.db2.gz	BCTPROIHGRWCLZ-UHFFFAOYSA-N	2	0	429.992	3.983	10	0		IHAERP
O[C@@H](COc1cccc(CN2CCC[N@@H+](C3CCCC3)CC2)c1)C[NH+]1CCCCCC1	ZINC000022852934	527660717	/nfs/dbraw/zinc/66/07/17/527660717.db2.gz	HLPAWRQDAANIRT-RUZDIDTESA-N	2	0	429.649	3.753	10	0		IHAERP
COCC[NH+]1CCC(C[N@@H+](Cc2ccc(-n3cccn3)cc2C)C[C@@H]2CCCO2)CC1	ZINC000012432405	523811994	/nfs/dbraw/zinc/81/19/94/523811994.db2.gz	UIWHEBQZNDDWNH-VWLOTQADSA-N	2	0	426.605	3.520	10	0		IHAERP
COc1ccc(C[N@H+](C)Cc2cccc(OC[C@H](O)C[NH+]3CCCCCC3)c2)cc1OC	ZINC000012744664	524007242	/nfs/dbraw/zinc/00/72/42/524007242.db2.gz	XFCUVTADLGAOSU-HSZRJFAPSA-N	2	0	442.600	3.952	10	0		IHAERP
O[C@@H](COc1cccc(C[NH2+]Cc2ccc3nsnc3c2)c1)C[NH+]1CCCCCC1	ZINC000012835768	527660871	/nfs/dbraw/zinc/66/08/71/527660871.db2.gz	UWOQJKYCJPPRAS-HXUWFJFHSA-N	2	0	426.586	3.597	10	0		IHAERP
OCC[NH2+]CCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1	ZINC000013733260	556296770	/nfs/dbraw/zinc/29/67/70/556296770.db2.gz	TUFPEGSFQFNAIG-UHFFFAOYSA-N	2	0	427.770	3.743	10	0		IHAERP
O[C@H](COc1cccc(C[NH2+]CCCn2ncc3ccccc32)c1)C[NH+]1CCCCCC1	ZINC000011934886	526290624	/nfs/dbraw/zinc/29/06/24/526290624.db2.gz	KMZYCZFXIQMYEQ-DEOSSOPVSA-N	2	0	436.600	3.832	10	0		IHAERP
COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCC[N@@H+]2CCC[C@@H](O)C2)c(F)c1	ZINC000055132843	569290423	/nfs/dbraw/zinc/29/04/23/569290423.db2.gz	ZSVZYEIOBHFQKI-OAQYLSRUSA-N	2	0	438.547	3.623	10	0		IHAERP
CCC[C@H]([NH2+][C@@H]1CCc2ccccc2C1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCC2)cn1	ZINC000034661879	563086858	/nfs/dbraw/zinc/08/68/58/563086858.db2.gz	JEYWVZNITKXMAA-PKTZIBPZSA-N	2	0	437.632	3.968	10	0		IHAERP
COCC[NH+]1CCC(C[N@@H+](Cc2ccc(-n3cccn3)cc2C)C[C@H]2CCCO2)CC1	ZINC000012432406	523813160	/nfs/dbraw/zinc/81/31/60/523813160.db2.gz	UIWHEBQZNDDWNH-RUZDIDTESA-N	2	0	426.605	3.520	10	0		IHAERP
O[C@H](COc1cccc(C[NH2+]Cc2ccc3nsnc3c2)c1)C[NH+]1CCCCCC1	ZINC000012835771	526291316	/nfs/dbraw/zinc/29/13/16/526291316.db2.gz	UWOQJKYCJPPRAS-FQEVSTJZSA-N	2	0	426.586	3.597	10	0		IHAERP
CCC[C@H]([NH2+][C@H]1CCc2ccccc2C1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCC2)cn1	ZINC000034661881	563086938	/nfs/dbraw/zinc/08/69/38/563086938.db2.gz	JEYWVZNITKXMAA-GOTSBHOMSA-N	2	0	437.632	3.968	10	0		IHAERP
O[C@H](COc1ccccc1C[NH2+]Cc1cc2ccccc2s1)C[NH+]1CCSCC1	ZINC000012472122	526293362	/nfs/dbraw/zinc/29/33/62/526293362.db2.gz	UHLGEAKDYMLVEG-FQEVSTJZSA-N	2	0	428.623	3.980	10	0		IHAERP
C[C@@H]([C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1[NH2+]C[C@H](C)C[C@@H]1O	ZINC000008234361	560207874	/nfs/dbraw/zinc/20/78/74/560207874.db2.gz	SSDNUGHQUZHHEE-YGUMODFPSA-N	2	0	432.693	3.938	10	0	in-vitro	IHAERP