smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	ZINC000013765411	562990509	/nfs/dbraw/zinc/99/05/09/562990509.db2.gz	NRTKDGANVXKTQD-HSZRJFAPSA-N	2	1	479.606	1.787	1	0		JDAFMP
Cc1[nH+]ccn1-c1ccc(OCC[NH2+]C[C@@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1	ZINC000026022704	563022029	/nfs/dbraw/zinc/02/20/29/563022029.db2.gz	NLVFVPIEOROZTP-HXUWFJFHSA-N	2	1	460.556	1.961	1	0		JDAFMP
[NH3+][C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	ZINC000026569945	563029979	/nfs/dbraw/zinc/02/99/79/563029979.db2.gz	ZXAYJXSTNXHBQI-OFOQQJIRSA-N	2	1	459.590	1.893	1	0		JDAFMP
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]CC[C@@H](C)C[NH2+]C[C@H]([NH3+])CSC)C(=O)[O-]	ZINC000027564395	563047067	/nfs/dbraw/zinc/04/70/67/563047067.db2.gz	SDZNMDINWTWWRH-HZEGPAAWSA-N	2	1	484.732	1.816	1	0		JDAFMP
O=C([C@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)cc2)C1)N1CCOCC1	ZINC000036414379	563130157	/nfs/dbraw/zinc/13/01/57/563130157.db2.gz	WIEBFBXOXFEDFT-UIOOFZCWSA-N	2	1	498.668	1.828	1	0		JDAFMP
CCN(CC)c1nc2c(nc(SCC(=O)NCCC[NH3+])n2CCC[NH+]2CCOCC2)c(C)n1	ZINC000040864530	563150752	/nfs/dbraw/zinc/15/07/52/563150752.db2.gz	VNFXIDXCQYNEJH-UHFFFAOYSA-N	2	1	478.667	1.260	1	0		JDAFMP
COc1ccc2[nH+]ccc(N3CCN(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1	ZINC000045196361	563177922	/nfs/dbraw/zinc/17/79/22/563177922.db2.gz	KLXUDYAUVKUYEC-UHFFFAOYSA-N	2	1	465.583	1.989	1	0		JDAFMP
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c(C2CCCCC2)n1)C(=O)NCc1ccccc1	ZINC000045320713	563188103	/nfs/dbraw/zinc/18/81/03/563188103.db2.gz	SETQTLHNCBPQEJ-SFTDATJTSA-N	2	1	482.633	1.392	1	0		JDAFMP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C[C@H](O)C[NH3+])CC2)CC1	ZINC000013439966	562962889	/nfs/dbraw/zinc/96/28/89/562962889.db2.gz	PNAYGRSQMBUGLN-QGZVFWFLSA-N	2	1	454.015	1.157	1	0		JDAFMP
[NH3+][C@@H](Cc1ccccc1)[C@@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	ZINC000026569939	563029930	/nfs/dbraw/zinc/02/99/30/563029930.db2.gz	ZXAYJXSTNXHBQI-ZEEZOPKCSA-N	2	1	459.590	1.893	1	0		JDAFMP
CCc1[nH+]c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn2c1N(CC)CC[NH+](C)C	ZINC000061908821	563210816	/nfs/dbraw/zinc/21/08/16/563210816.db2.gz	MWDHDTWJYCXIRR-UHFFFAOYSA-N	2	1	464.636	1.392	3	0		JDAFMP
NC(=[NH2+])c1cccc([C@@H]2C[N@H+](Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@H]2C(N)=O)c1	ZINC000001903118	562924067	/nfs/dbraw/zinc/92/40/67/562924067.db2.gz	XXSUCSCMAHVAOP-FCHUYYIVSA-N	2	1	477.590	1.986	1	0		JDAFMP
CC[NH+](CC)CCNC(=O)CNc1[nH+]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	ZINC000013676902	562983600	/nfs/dbraw/zinc/98/36/00/562983600.db2.gz	RLIDOVJYWVUCOJ-ZLQCLFNZSA-N	2	1	482.585	1.607	1	0		JDAFMP
[NH3+]CC(=O)N1CC[NH2+]C[C@H]1C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1	ZINC000027423833	563043873	/nfs/dbraw/zinc/04/38/73/563043873.db2.gz	KVWZOEYKEYULPK-PKTZIBPZSA-N	2	1	474.565	1.050	1	0		JDAFMP
Cn1c2nc(N3CC[NH+](C)CC3)c(C[NH3+])c(-c3cc(F)ccc3Br)c2c(=O)n(C)c1=O	ZINC000034663112	563114640	/nfs/dbraw/zinc/11/46/40/563114640.db2.gz	PPJPCHRLGTVRBJ-UHFFFAOYSA-N	2	1	491.365	1.411	1	0		JDAFMP
C[NH2+][C@@H](C)C(=O)N[C@H]1C[N@@H+](C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	ZINC000040862896	563150407	/nfs/dbraw/zinc/15/04/07/563150407.db2.gz	LTSMFEKJLOPVQW-UQAQOTMJSA-N	2	1	491.636	1.680	1	0		JDAFMP
C[NH+](C)CCCC(=O)Nc1cccc(-c2ccc(C(=O)N[C@H](CC[NH3+])C(=O)N3CCNCC3)o2)c1	ZINC000028390245	563063483	/nfs/dbraw/zinc/06/34/83/563063483.db2.gz	BNRJHSYKXURCMV-HXUWFJFHSA-N	2	1	484.601	1.106	1	0		JDAFMP
CC(=O)N1CCN(c2cc[nH+]c(Nc3ncc(-c4cncc(C(=O)NCC[NH3+])c4)s3)c2)CC1	ZINC000034839427	563116710	/nfs/dbraw/zinc/11/67/10/563116710.db2.gz	LYIJASRYGMSEKR-UHFFFAOYSA-N	2	1	466.571	1.701	1	0		JDAFMP
Cc1[nH+]ccn1-c1ccc(OCC[NH2+]C[C@H](O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1	ZINC000026026532	563022123	/nfs/dbraw/zinc/02/21/23/563022123.db2.gz	UMGITWPLWLKFLA-NRFANRHFSA-N	2	1	474.583	1.985	1	0		JDAFMP
[NH3+][C@@H](Cc1ccccc1)[C@@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	ZINC000026569942	563029935	/nfs/dbraw/zinc/02/99/35/563029935.db2.gz	ZXAYJXSTNXHBQI-UIPNDDLNSA-N	2	1	459.590	1.893	1	0		JDAFMP
C[N@H+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CC[NH2+]C2	ZINC000028863562	563083549	/nfs/dbraw/zinc/08/35/49/563083549.db2.gz	DEJXGNZNGZIZTD-UHFFFAOYSA-N	2	1	455.509	1.552	1	0		JDAFMP
O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)cc2)C1)N1CCOCC1	ZINC000029553217	563106473	/nfs/dbraw/zinc/10/64/73/563106473.db2.gz	WIEBFBXOXFEDFT-CLJLJLNGSA-N	2	1	498.668	1.828	1	0		JDAFMP
O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)cc2)C1)N1CCOCC1	ZINC000029553220	563106486	/nfs/dbraw/zinc/10/64/86/563106486.db2.gz	WIEBFBXOXFEDFT-WMPKNSHKSA-N	2	1	498.668	1.828	1	0		JDAFMP
O=C([C@@H]1CCC[N@@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N4CCOCC4)C3)cc2)C1)N1CCOCC1	ZINC000029553220	563106488	/nfs/dbraw/zinc/10/64/88/563106488.db2.gz	WIEBFBXOXFEDFT-WMPKNSHKSA-N	2	1	498.668	1.828	1	0		JDAFMP
O=C([C@@H]1CCC[N@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N4CCOCC4)C3)cc2)C1)N1CCOCC1	ZINC000029553220	563106491	/nfs/dbraw/zinc/10/64/91/563106491.db2.gz	WIEBFBXOXFEDFT-WMPKNSHKSA-N	2	1	498.668	1.828	1	0		JDAFMP
COc1ccc2[nH+]ccc(N3CCC(O)(CC[NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2n1	ZINC000045193208	563176676	/nfs/dbraw/zinc/17/66/76/563176676.db2.gz	XBJYKQMTABQNGL-UHFFFAOYSA-N	2	1	464.526	1.876	1	0		JDAFMP
CC[NH+](CC)CCNC(=O)C(=O)N1CCN(CCNc2cc[nH+]c3cc(Cl)ccc23)CC1	ZINC000045349408	563191583	/nfs/dbraw/zinc/19/15/83/563191583.db2.gz	HSGYRVYOYVOYMT-UHFFFAOYSA-N	2	1	461.010	1.902	1	0		JDAFMP
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C[C@@H](O)C[NH3+])CC2)CC1	ZINC000013439964	562962893	/nfs/dbraw/zinc/96/28/93/562962893.db2.gz	PNAYGRSQMBUGLN-KRWDZBQOSA-N	2	1	454.015	1.157	1	0		JDAFMP
[NH3+][C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	ZINC000013725276	562984798	/nfs/dbraw/zinc/98/47/98/562984798.db2.gz	ZXAYJXSTNXHBQI-KDDYYSGWSA-N	2	1	459.590	1.893	1	0		JDAFMP
c1cc(CN2CCN(Cc3ccc(CN4CC[NH2+]CC4)cc3)CC2)ccc1CN1CC[NH2+]CC1	ZINC000026014304	563021802	/nfs/dbraw/zinc/02/18/02/563021802.db2.gz	PQCXGIXSKCFGJU-UHFFFAOYSA-N	2	1	462.686	1.815	1	0		JDAFMP
Cc1[nH+]ccn1-c1ccc(OCC[NH2+]C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1	ZINC000026022712	563022064	/nfs/dbraw/zinc/02/20/64/563022064.db2.gz	NLVFVPIEOROZTP-FQEVSTJZSA-N	2	1	460.556	1.961	1	0		JDAFMP
COCCOCCOCC[NH2+][C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000027986413	563053828	/nfs/dbraw/zinc/05/38/28/563053828.db2.gz	NBQVRPZMJWCDOS-GIBBRDMCSA-N	2	1	488.625	1.594	1	0		JDAFMP
C[NH+]1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	ZINC000021290170	563016659	/nfs/dbraw/zinc/01/66/59/563016659.db2.gz	NRTKDGANVXKTQD-QHCPKHFHSA-N	2	1	479.606	1.787	1	0		JDAFMP
Cc1[nH+]ccn1-c1ccc(OCC[NH2+]C[C@@H](O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1	ZINC000026026543	563022133	/nfs/dbraw/zinc/02/21/33/563022133.db2.gz	UMGITWPLWLKFLA-OAQYLSRUSA-N	2	1	474.583	1.985	1	0		JDAFMP
[NH3+]CC(=O)N1CC[NH2+]C[C@@H]1C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1	ZINC000027423829	563043884	/nfs/dbraw/zinc/04/38/84/563043884.db2.gz	KVWZOEYKEYULPK-DHIUTWEWSA-N	2	1	474.565	1.050	1	0		JDAFMP
CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]CC[C@@H](C)C[NH2+]C[C@H]([NH3+])CSC)C(=O)[O-]	ZINC000027564393	563047058	/nfs/dbraw/zinc/04/70/58/563047058.db2.gz	SDZNMDINWTWWRH-PMXSJFBMSA-N	2	1	484.732	1.816	1	0		JDAFMP
C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3NCC(=O)NCCC[NH+](C)C)[C@H](O)[C@@H]1O	ZINC000013676900	562983576	/nfs/dbraw/zinc/98/35/76/562983576.db2.gz	DWVKSDBYAILJGW-FKLNCEEKSA-N	2	1	468.558	1.217	1	0		JDAFMP