smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc(OC[C@@H](O)C[NH2+]C(C)C)c1OC[C@H](O)C[NH2+]C(C)C	ZINC000004655700	204151839	/nfs/dbraw/zinc/15/18/39/204151839.db2.gz	VXAWNAUKFCQBSS-DLBZAZTESA-N	2	0	354.491	1.470	1	0		FDAFRP
CC(C)OCCCNc1nc(OCCCC[NH3+])cc(OCC[NH+](C)C)n1	ZINC000040980354	205086693	/nfs/dbraw/zinc/08/66/93/205086693.db2.gz	DXHKBVCUGNSHSK-UHFFFAOYSA-N	2	0	369.510	1.762	1	0		FDAFRP
Cc1nc(CC[NH3+])cc(N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)n1	ZINC000039455315	132300872	/nfs/dbraw/zinc/30/08/72/132300872.db2.gz	UUOWXOARJXBJKL-FQEVSTJZSA-N	2	0	351.498	1.966	1	0		FDAFRP
NC(=[NH2+])c1ccc(NC(=O)[C@@H]2C[C@H]2C(=O)Nc2ccc(C(N)=[NH2+])cc2)cc1	ZINC000006535274	204252222	/nfs/dbraw/zinc/25/22/22/204252222.db2.gz	OKHDHMIZVLFMSU-HUUCEWRRSA-N	2	0	364.409	1.468	1	0		FDAFRP
COc1cc(C[NH2+]C[C@H]2CCc3[nH+]c(N)nc(N)c3C2)cc(OC)c1OC	ZINC000005888746	204229854	/nfs/dbraw/zinc/22/98/54/204229854.db2.gz	OUNHLGVVKWJLHP-NSHDSACASA-N	2	0	373.457	1.562	1	0		FDAFRP
O=C([C@H]1CC12CC[NH+](C1CCOCC1)CC2)N1CC[NH+](C2CCC2)CC1	ZINC000043202370	205100697	/nfs/dbraw/zinc/10/06/97/205100697.db2.gz	VWXSSZKDKLMIKA-LJQANCHMSA-N	2	0	361.530	1.964	1	0		FDAFRP
Cc1cccc(OC[C@H](O)C[NH2+]C(C)C)c1OC[C@@H](O)C[NH2+]C(C)C	ZINC000004655699	204152289	/nfs/dbraw/zinc/15/22/89/204152289.db2.gz	VXAWNAUKFCQBSS-SJORKVTESA-N	2	0	354.491	1.470	1	0		FDAFRP
O[C@@H](COc1cccc(OC[C@@H](O)C[NH+]2CCCC2)c1)C[NH+]1CCCC1	ZINC000004819633	204166576	/nfs/dbraw/zinc/16/65/76/204166576.db2.gz	SQCSTOYDADLFGE-HDICACEKSA-N	2	0	364.486	1.358	3	0		FDAFRP
CC[NH2+]C/C=C\C[NH2+]C/C=C\C[NH2+]CCCC[NH2+]C/C=C\C[NH2+]CC	ZINC000027420688	207931374	/nfs/dbraw/zinc/93/13/74/207931374.db2.gz	KRDAICYTDSPAJP-LJTOGPOVSA-N	5	0	351.583	1.423	1	0		FDAFRP
C[NH+](C)CCN1C(=O)c2cccc3cc(N4CC[NH+](C)CC4)cc(c32)C1=O	ZINC000040393855	136119791	/nfs/dbraw/zinc/11/97/91/136119791.db2.gz	FQYNKPUMCKAYMH-UHFFFAOYSA-N	2	0	366.465	1.749	1	0		FDAFRP
NC(=[NH2+])c1cccc(N2CCCCN(C3CCN(C(N)=[NH2+])CC3)C2=O)c1	ZINC000026654023	207920584	/nfs/dbraw/zinc/92/05/84/207920584.db2.gz	XSRYOJBWHVAMEX-UHFFFAOYSA-N	2	0	357.462	1.351	1	0		FDAFRP
O[C@@](C[NH2+]CC1CC[NH2+]CC1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040866731	208272294	/nfs/dbraw/zinc/27/22/94/208272294.db2.gz	GAICLPHHFSIYKR-KRWDZBQOSA-N	2	0	351.401	1.033	1	0		FDAFRP
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]CCc2ccccc2)c1	ZINC000040935035	208274760	/nfs/dbraw/zinc/27/47/60/208274760.db2.gz	OOOHDCHGOXCPHM-AZUAARDMSA-N	2	0	353.514	1.525	1	0		FDAFRP
Nc1cccc(C[C@H]2C[NH2+]C[C@H]2N[C@@H]2CC[N@H+](Cc3ccccc3)C2)n1	ZINC000040413010	208252716	/nfs/dbraw/zinc/25/27/16/208252716.db2.gz	LRHACORCDMSTKJ-DFQSSKMNSA-N	2	0	351.498	1.658	1	0		FDAFRP
[NH3+]CCCOc1c(Br)cc([C@@H](O)C[NH3+])cc1Br	ZINC000040918849	208274934	/nfs/dbraw/zinc/27/49/34/208274934.db2.gz	LDAZBBKQQALEAP-JTQLQIEISA-N	2	0	368.069	1.931	1	0		FDAFRP
c1c(-c2cccc(C3=[NH+]CCN3)c2)nnn1-c1cccc(C2=[NH+]CCN2)c1	ZINC000045260001	208330571	/nfs/dbraw/zinc/33/05/71/208330571.db2.gz	GNYHRMULNJXGLM-UHFFFAOYSA-N	2	0	357.421	1.634	1	0		FDAFRP
COc1cc(C[NH2+]C[C@@H]2CCc3[nH+]c(N)nc(N)c3C2)cc(OC)c1OC	ZINC000005888740	207122225	/nfs/dbraw/zinc/12/22/25/207122225.db2.gz	OUNHLGVVKWJLHP-LLVKDONJSA-N	2	0	373.457	1.562	1	0		FDAFRP
CC[NH+](CC)CCn1c2ccccc2n2c1nc(N1CC[NH2+]CC1)cc2=O	ZINC000095589639	136151094	/nfs/dbraw/zinc/15/10/94/136151094.db2.gz	SURDLMABENUMIY-UHFFFAOYSA-N	2	0	368.485	1.401	1	0		FDAFRP
NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)Nc3cccc(C(N)=[NH2+])c3)C2)cc1	ZINC000026671545	581097241	/nfs/dbraw/zinc/09/72/41/581097241.db2.gz	FANJQZZLBBBSPX-OAHLLOKOSA-N	2	0	364.409	1.777	1	0		FDAFRP
C[NH+](C)CCNc1ccc2c3c1cccc3C(=O)N(CC[NH+](C)C)C2=O	ZINC000040951176	211765294	/nfs/dbraw/zinc/76/52/94/211765294.db2.gz	ABKVCQHPAOLOSS-UHFFFAOYSA-N	2	0	354.454	1.971	1	0		FDAFRP
Cc1nc2c(c(N(C)C[C@H]3Cc4ccccc4C[N@@H+]3C)n1)CC[NH2+]CC2	ZINC000065431124	221219299	/nfs/dbraw/zinc/21/92/99/221219299.db2.gz	LWDHSQLPNDLWKJ-GOSISDBHSA-N	2	0	351.498	1.966	1	0		FDAFRP
Nc1cccc(C[C@H]2CN(CC[NH3+])C[C@@H]2[NH2+]CCCc2ccccc2)n1	ZINC000064448247	212038739	/nfs/dbraw/zinc/03/87/39/212038739.db2.gz	ATHWZOSICFQCRW-ICSRJNTNSA-N	2	0	353.514	1.688	1	0		FDAFRP
C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)/C=C/C(=O)O[C@H]1C[C@H]3CC[C@@H](C1)[N@H+]3C)C2	ZINC000103234048	222327351	/nfs/dbraw/zinc/32/73/51/222327351.db2.gz	HPYPBYFMSXFPSQ-BSGCNJEASA-N	2	0	362.470	1.879	1	0		FDAFRP
[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)[C@@H]([NH3+])CC1CCCCC1	ZINC000013864550	211064270	/nfs/dbraw/zinc/06/42/70/211064270.db2.gz	PGEDUESQICUVHW-SFHVURJKSA-N	4	0	355.571	1.099	1	0		FDAFRP
O=C([C@@H]1CC12CC[NH+](C1CCC1)CC2)N1CC[NH+](C2CCOCC2)CC1	ZINC000103244103	222328353	/nfs/dbraw/zinc/32/83/53/222328353.db2.gz	PTCXZEFMBLDAIK-IBGZPJMESA-N	2	0	361.530	1.964	1	0		FDAFRP
NC(=[NH2+])c1ccc(NC(=O)[C@@H]2CC(c3cccc(C(N)=[NH2+])c3)=NO2)cc1	ZINC000013910967	220099067	/nfs/dbraw/zinc/09/90/67/220099067.db2.gz	HHTSDLZRISJTJP-HNNXBMFYSA-N	2	0	350.382	1.386	1	0		FDAFRP
CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC1=[NH+]CCN1	ZINC000029336368	220601684	/nfs/dbraw/zinc/60/16/84/220601684.db2.gz	XFQDPLHGGFSXQR-UHFFFAOYSA-N	2	0	367.881	1.374	1	0		FDAFRP
CC[NH2+]C/C=C\C[NH2+]C/C=C\C[NH2+]C/C=C\C[NH2+]CCCC[NH2+]CC	ZINC000027420692	220534504	/nfs/dbraw/zinc/53/45/04/220534504.db2.gz	DOKZBIYTCGSVLD-FAPKUMMPSA-N	5	0	351.583	1.423	1	0		FDAFRP
NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)Nc3cccc(C(N)=[NH2+])c3)C2)cc1	ZINC000034689161	581097292	/nfs/dbraw/zinc/09/72/92/581097292.db2.gz	FANJQZZLBBBSPX-HNNXBMFYSA-N	2	0	364.409	1.777	1	0		FDAFRP
Cc1ccc(OC[C@@H](O)C[NH2+]C(C)C)c(OC[C@@H](O)C[NH2+]C(C)C)c1	ZINC000168108766	206247420	/nfs/dbraw/zinc/24/74/20/206247420.db2.gz	ZCKVVYHECJSHTJ-IRXDYDNUSA-N	2	0	354.491	1.470	1	0		FDAFRP
CC[NH+]1CCN(CC(=O)N2CC[C@@]3(C2)CCC[N@H+](CC(C)(C)C)C3)CC1	ZINC000020908902	206334068	/nfs/dbraw/zinc/33/40/68/206334068.db2.gz	XAOLFGYMJFNTLK-NRFANRHFSA-N	2	0	364.578	1.985	1	0		FDAFRP
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2NCC[NH2+]CCc2ccc(F)cc2)c1	ZINC000040933969	205085394	/nfs/dbraw/zinc/08/53/94/205085394.db2.gz	YNNQDZXCFOFWHR-FXAWDEMLSA-N	2	0	371.504	1.664	1	0		FDAFRP
OCCOCC[NH2+][C@@H]1CC(=S)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@H]2C1)[C@H]34	ZINC000064549761	205300863	/nfs/dbraw/zinc/30/08/63/205300863.db2.gz	QYPJPVMLEBEMQT-NRUGXNMXSA-N	2	0	367.559	1.250	1	0		FDAFRP
Cc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(OC[C@@H](O)C[NH2+]C(C)C)c1	ZINC000168108568	206247710	/nfs/dbraw/zinc/24/77/10/206247710.db2.gz	ZCKVVYHECJSHTJ-SJORKVTESA-N	2	0	354.491	1.470	1	0		FDAFRP
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2NCC[NH2+]CCc2cccc(F)c2)c1	ZINC000040943285	205085691	/nfs/dbraw/zinc/08/56/91/205085691.db2.gz	PUOKPLCASUFBAN-XLIONFOSSA-N	2	0	371.504	1.664	1	0	in-vitro	FDAFRP
CC[NH+]1CCN(CC(=O)N2CC[C@]3(C2)CCC[N@H+](CC(C)(C)C)C3)CC1	ZINC000020908899	206333922	/nfs/dbraw/zinc/33/39/22/206333922.db2.gz	XAOLFGYMJFNTLK-OAQYLSRUSA-N	2	0	364.578	1.985	1	0		FDAFRP
Cc1cccc(OC[C@H](O)C[NH2+]C(C)C)c1OC[C@H](O)C[NH2+]C(C)C	ZINC000004655698	207035022	/nfs/dbraw/zinc/03/50/22/207035022.db2.gz	VXAWNAUKFCQBSS-IAGOWNOFSA-N	2	0	354.491	1.470	1	0		FDAFRP
Cc1nc(CC[NH3+])cc(N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)n1	ZINC000039455314	132300844	/nfs/dbraw/zinc/30/08/44/132300844.db2.gz	UUOWXOARJXBJKL-HXUWFJFHSA-N	2	0	351.498	1.966	1	0		FDAFRP
[NH3+][C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC([NH3+])CC1)C1CCCCC1	ZINC000027330062	581096724	/nfs/dbraw/zinc/09/67/24/581096724.db2.gz	GGSMNICSNHFDOA-KXIUCKCTSA-N	2	0	364.534	1.519	1	0		FDAFRP
CC[C@H]1CC(=O)N([C@@H]2CN3CCc4cc(OC)c(OC)cc4[C@@H]3C[C@@H]2[NH3+])C1	ZINC000045374833	208332485	/nfs/dbraw/zinc/33/24/85/208332485.db2.gz	RRMHXFUPTNJEEM-XDKFSHSGSA-N	2	0	373.497	1.961	1	0		FDAFRP
NC(=[NH2+])Nc1ccc(N2CCN(c3ccc(NC(N)=[NH2+])cc3)CC2)cc1	ZINC000028711525	132919105	/nfs/dbraw/zinc/91/91/05/132919105.db2.gz	VFJGGNNIMPVVMN-UHFFFAOYSA-N	2	0	352.446	1.624	1	0		FDAFRP
C[N@H+](CC1(CO)CCOCC1)[C@@H]1c2ccccc2C2(CC[NH2+]CC2)[C@H]1O	ZINC000019742838	211252918	/nfs/dbraw/zinc/25/29/18/211252918.db2.gz	ZJYGQRJMFVWIGE-MOPGFXCFSA-N	2	0	360.498	1.444	1	0		FDAFRP
CCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000013824647	220096641	/nfs/dbraw/zinc/09/66/41/220096641.db2.gz	LMRYUEWBOMNZAX-IRXDYDNUSA-N	2	0	354.539	1.910	1	0		FDAFRP
CS(=O)(=O)Nc1ccc(CC[NH+]2CCN(c3cc[nH+]cc3)CC2)cc1	ZINC000026722032	136153209	/nfs/dbraw/zinc/15/32/09/136153209.db2.gz	IAVQXEJOXYEWMG-UHFFFAOYSA-N	2	0	360.483	1.818	1	0		FDAFRP
CC(C)[NH+]1CCN(C(=O)N2CC3(C2)CC[NH+](C2CCOCC2)CC3)CC1	ZINC000103243049	222327690	/nfs/dbraw/zinc/32/76/90/222327690.db2.gz	PWANSLUNZXJZPC-UHFFFAOYSA-N	2	0	364.534	1.709	1	0		FDAFRP
Nc1cccc(C[C@H]2CN(CC[NH3+])C[C@H]2[NH2+]CCCc2ccccc2)n1	ZINC000064448018	221146342	/nfs/dbraw/zinc/14/63/42/221146342.db2.gz	ATHWZOSICFQCRW-AZUAARDMSA-N	2	0	353.514	1.688	1	0		FDAFRP