smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1CCC[NH+](C[C@H](O)CN2CCN(C[C@H](O)C[N@@H+]3CCC[C@H](C)C3)CC2)C1	ZINC000022580637	570322317	/nfs/dbraw/zinc/32/23/17/570322317.db2.gz	ALWBJNQJXWWQBC-MYGLTJDJSA-N	2	1	396.620	0.790	40	0		GCABMP
C[C@H]1CCC[NH+](C[C@@H](O)CN2CCN(C[C@@H](O)C[N@@H+]3CCC[C@H](C)C3)CC2)C1	ZINC000022580637	570322319	/nfs/dbraw/zinc/32/23/19/570322319.db2.gz	ALWBJNQJXWWQBC-MYGLTJDJSA-N	2	1	396.620	0.790	40	0		GCABMP
C[C@H]1CCC[NH+](C[C@@H](O)CN2CCN(C[C@@H](O)C[N@H+]3CCC[C@H](C)C3)CC2)C1	ZINC000022580637	570322320	/nfs/dbraw/zinc/32/23/20/570322320.db2.gz	ALWBJNQJXWWQBC-MYGLTJDJSA-N	2	1	396.620	0.790	40	0		GCABMP
CN1C[C@H]([NH2+]C2CCOCC2)CCC[C@@H](C(=O)N2CC[NH+](C)CC2)CC1=O	ZINC000096113393	206117341	/nfs/dbraw/zinc/11/73/41/206117341.db2.gz	FJKMLMWCJJSUDF-SJLPKXTDSA-N	2	1	380.533	0.546	40	0	biogenic,in-vitro	GCABMP
C[NH+]1CCC([NH2+][C@@H]2[C@@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@H]2O)CC1	ZINC000077262033	560046711	/nfs/dbraw/zinc/04/67/11/560046711.db2.gz	QKDMDDHUHYFWHO-HNBVOPMISA-N	2	1	376.501	0.180	40	0	biogenic,in-vitro	GCABMP
COCC(=O)N[C@@H]1C[N@H+](Cc2ccc(OCCC[NH+](C)C)c(OC)c2)C[C@H]1O	ZINC000257203721	570486492	/nfs/dbraw/zinc/48/64/92/570486492.db2.gz	ARIZVPHGQGULKP-IAGOWNOFSA-N	2	1	395.500	0.333	40	0		GCABMP
COCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(OCCC[NH+](C)C)c(OC)c2)C[C@H]1O	ZINC000257203721	570486494	/nfs/dbraw/zinc/48/64/94/570486494.db2.gz	ARIZVPHGQGULKP-IAGOWNOFSA-N	2	1	395.500	0.333	40	0		GCABMP
C[N@@H+](CCc1ccccc1)[C@H]1[C@@H](CNC2CC[NH+](C)CC2)O[C@@H](CO)[C@H]1O	ZINC000020465821	575368596	/nfs/dbraw/zinc/36/85/96/575368596.db2.gz	JLGLSMMKNGJJGG-IVAOSVALSA-N	2	1	377.529	0.334	40	0	biogenic,in-vitro	GCABMP
CC(=O)N1CC[NH+]([C@@H]2CCC[C@@H](NC(=O)c3ccc(CC[NH3+])cc3)[C@H]2O)CC1	ZINC000257296158	212019623	/nfs/dbraw/zinc/01/96/23/212019623.db2.gz	RBMCMLFGKYFGMK-VAMGGRTRSA-N	2	1	388.512	0.364	40	0		GCABMP
Cc1cc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc([C@H]2CCC[NH2+]2)[nH+]1	ZINC000019698002	210282401	/nfs/dbraw/zinc/28/24/01/210282401.db2.gz	PHGGUNMMQJKXJT-QGZVFWFLSA-N	2	1	395.529	0.514	40	0		GCABMP
C[NH+]1CCN(C[C@]2(O)CC[N@H+](Cc3cccc(CN4CCOCC4)c3)C2)CC1	ZINC000585272278	570242548	/nfs/dbraw/zinc/24/25/48/570242548.db2.gz	KDJFJQQLIXAVIX-JOCHJYFZSA-N	2	1	388.556	0.703	40	0		GCABMP
C[NH+]1CCN(C[C@]2(O)CC[N@@H+](Cc3cccc(CN4CCOCC4)c3)C2)CC1	ZINC000585272278	570242549	/nfs/dbraw/zinc/24/25/49/570242549.db2.gz	KDJFJQQLIXAVIX-JOCHJYFZSA-N	2	1	388.556	0.703	40	0		GCABMP
C[NH+](C)CCC[NH2+]C[C@@]1(O)CCN(C(=O)Cc2ccc(Cl)cc2)C[C@@H]1O	ZINC000585285233	570254336	/nfs/dbraw/zinc/25/43/36/570254336.db2.gz	POIGYLVYEMHRKC-HKUYNNGSSA-N	2	1	383.920	0.748	40	0		GCABMP
Cc1ccc(C)n1-n1c(CN2CC[NH+](C)CC2)nnc1CN1CC[NH+](C)CC1	ZINC000225151857	570552127	/nfs/dbraw/zinc/55/21/27/570552127.db2.gz	LCTMYIIYKIFCPV-UHFFFAOYSA-N	2	1	386.548	0.503	40	0		GCABMP
COCCN1C(=O)[C@H]2C[N@@H+](C)CCN2C12CC[NH+](Cc1ccc(C)nc1)CC2	ZINC001772595222	1187052085	/nfs/dbraw/zinc/05/20/85/1187052085.db2.gz	DFFBDIVALCENND-LJQANCHMSA-N	2	1	387.528	0.787	40	0		GCABMP
C[N@@H+]1C[C@H](c2ccccc2)[C@H]2CN(C(=O)CN3CC[NH+](CCO)CC3)CC[C@H]21	ZINC000257318112	212023901	/nfs/dbraw/zinc/02/39/01/212023901.db2.gz	VMPAMLJPLREECE-NJDAHSKKSA-N	2	1	386.540	0.543	40	0		GCABMP
C[N@H+]1C[C@H](c2ccccc2)[C@H]2CN(C(=O)CN3CC[NH+](CCO)CC3)CC[C@H]21	ZINC000257318112	212023906	/nfs/dbraw/zinc/02/39/06/212023906.db2.gz	VMPAMLJPLREECE-NJDAHSKKSA-N	2	1	386.540	0.543	40	0		GCABMP
C[NH+]1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3cnc4ccccc4c3)[C@@H]2O)CC1	ZINC000022920754	560091974	/nfs/dbraw/zinc/09/19/74/560091974.db2.gz	QQEIZCXKPWBDFH-SSSFQFABSA-N	2	1	384.480	0.425	40	0	biogenic,in-vitro	GCABMP
CN1CCN([C@H]2C[N@@H+](Cc3ccc(OCCn4cccn4)cc3)C[C@@H]2O)CC1	ZINC000585270586	570239333	/nfs/dbraw/zinc/23/93/33/570239333.db2.gz	MWFBBPUVPSQIML-SFTDATJTSA-N	2	1	385.512	0.755	40	0		GCABMP
COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)ccc1OCCC[NH+](C)C	ZINC000585271315	570239705	/nfs/dbraw/zinc/23/97/05/570239705.db2.gz	FAQQFQGSHVVGGG-OALUTQOASA-N	2	1	393.528	0.903	40	0		GCABMP
CN1CCN(C[C@]2(O)CC[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)CC1	ZINC000585272874	570241716	/nfs/dbraw/zinc/24/17/16/570241716.db2.gz	NGVSDHTZPXJYNS-OAQYLSRUSA-N	2	1	376.545	0.811	40	0		GCABMP
C[NH+](C)CCOc1ccc(C[N@@H+]2CC[C@@](O)(CN3CC[NH+](C)CC3)C2)cc1	ZINC000585272874	570241717	/nfs/dbraw/zinc/24/17/17/570241717.db2.gz	NGVSDHTZPXJYNS-OAQYLSRUSA-N	3	1	376.545	0.811	40	0		GCABMP
C[NH+](C)CCOc1ccc(C[N@H+]2CC[C@@](O)(CN3CC[NH+](C)CC3)C2)cc1	ZINC000585272874	570241718	/nfs/dbraw/zinc/24/17/18/570241718.db2.gz	NGVSDHTZPXJYNS-OAQYLSRUSA-N	3	1	376.545	0.811	40	0		GCABMP
CN1C[C@H]([NH2+]Cc2cccnc2)CCC[C@@H](C(=O)N2CC[NH+](C)CC2)CC1=O	ZINC000225406292	206045184	/nfs/dbraw/zinc/04/51/84/206045184.db2.gz	DAKZMEFSXPOYNX-RTBURBONSA-N	2	1	387.528	0.962	40	0	biogenic,in-vitro	GCABMP
CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3CC(C)(C)C)[N@H+]2C)CC1	ZINC000022923491	560091963	/nfs/dbraw/zinc/09/19/63/560091963.db2.gz	XQVDPIKSXKMCFD-SCTDSRPQSA-N	2	1	393.576	0.460	40	0	biogenic,in-vitro	GCABMP
COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)ccc1OCC[NH+](C)C	ZINC000585273014	570241412	/nfs/dbraw/zinc/24/14/12/570241412.db2.gz	OLWLIIDNRQZVLJ-ROUUACIJSA-N	2	1	379.501	0.513	40	0		GCABMP
C[NH+]1CCN(C[C@]2(O)CC[N@H+](Cc3ccc(OCCOCCO)cc3)C2)CC1	ZINC000257252438	570487953	/nfs/dbraw/zinc/48/79/53/570487953.db2.gz	JUTSZCNZBKGRSS-OAQYLSRUSA-N	2	1	393.528	0.259	40	0		GCABMP
C[NH+]1CCN(C[C@]2(O)CC[N@@H+](Cc3ccc(OCCOCCO)cc3)C2)CC1	ZINC000257252438	570487954	/nfs/dbraw/zinc/48/79/54/570487954.db2.gz	JUTSZCNZBKGRSS-OAQYLSRUSA-N	2	1	393.528	0.259	40	0		GCABMP
CC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CC1	ZINC000041319149	570616594	/nfs/dbraw/zinc/61/65/94/570616594.db2.gz	FLJPXYZZBOYGGK-UHFFFAOYSA-N	2	1	380.514	0.400	40	0		GCABMP
C[NH+](C)CC(=O)N1CCC2(CC1)N(Cc1ccccc1)C(=O)[C@H]1C[N@H+](C)CCN12	ZINC001772595437	1187054297	/nfs/dbraw/zinc/05/42/97/1187054297.db2.gz	WVNIRYXJMAJXLY-LJQANCHMSA-N	2	1	399.539	0.525	40	0		GCABMP
Cn1cc(C[NH2+][C@@H]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)CC(=O)N(C)C2)cn1	ZINC000096113401	206118087	/nfs/dbraw/zinc/11/80/87/206118087.db2.gz	JIYPGVQIZSHZSQ-QZTJIDSGSA-N	2	1	390.532	0.301	40	0	biogenic,in-vitro	GCABMP
C[NH2+]CCOc1cccc(C(=O)N(C)[C@@H]2CC[C@@H]([NH+]3CCOCC3)[C@@H]2O)c1	ZINC000257279584	206171733	/nfs/dbraw/zinc/17/17/33/206171733.db2.gz	OHHTXSMEKDSKDC-GUDVDZBRSA-N	2	1	377.485	0.581	40	0		GCABMP
COc1cc(C[N@@H+]2CC[C@@](O)(CNC(C)=O)[C@H](O)C2)ccc1OCC[NH+](C)C	ZINC000585274392	570243356	/nfs/dbraw/zinc/24/33/56/570243356.db2.gz	VXBWWTRVVITNGK-WOJBJXKFSA-N	2	1	395.500	0.069	40	0		GCABMP
COc1cc(C[N@H+]2CC[C@@](O)(CNC(C)=O)[C@H](O)C2)ccc1OCC[NH+](C)C	ZINC000585274392	570243358	/nfs/dbraw/zinc/24/33/58/570243358.db2.gz	VXBWWTRVVITNGK-WOJBJXKFSA-N	2	1	395.500	0.069	40	0		GCABMP
C[NH+]1CCN(C[C@@]2(O)CC[N@H+](Cc3ccc(OCCOCCO)cc3)C2)CC1	ZINC000257252437	570487792	/nfs/dbraw/zinc/48/77/92/570487792.db2.gz	JUTSZCNZBKGRSS-NRFANRHFSA-N	2	1	393.528	0.259	40	0		GCABMP
C[NH+]1CCN(C[C@@]2(O)CC[N@@H+](Cc3ccc(OCCOCCO)cc3)C2)CC1	ZINC000257252437	570487794	/nfs/dbraw/zinc/48/77/94/570487794.db2.gz	JUTSZCNZBKGRSS-NRFANRHFSA-N	2	1	393.528	0.259	40	0		GCABMP
COC[C@H]1CCC[N@@H+]1C[C@@H]1OC[C@H]([NH2+]Cc2ccc(S(C)(=O)=O)cc2)[C@H]1O	ZINC000514289146	560033140	/nfs/dbraw/zinc/03/31/40/560033140.db2.gz	VVORJFGQMDGTAQ-XGXHKWSGSA-N	2	1	398.525	0.419	40	0	biogenic,in-vitro	GCABMP
COC[C@H]1CCC[N@H+]1C[C@@H]1OC[C@H]([NH2+]Cc2ccc(S(C)(=O)=O)cc2)[C@H]1O	ZINC000514289146	560033141	/nfs/dbraw/zinc/03/31/41/560033141.db2.gz	VVORJFGQMDGTAQ-XGXHKWSGSA-N	2	1	398.525	0.419	40	0	biogenic,in-vitro	GCABMP
C[C@@H]1CCC[NH+](C[C@H](O)CN2CCN(C[C@H](O)C[N@@H+]3CCC[C@H](C)C3)CC2)C1	ZINC000023480259	570324818	/nfs/dbraw/zinc/32/48/18/570324818.db2.gz	ALWBJNQJXWWQBC-COPRSSIGSA-N	2	1	396.620	0.790	40	0		GCABMP
C[C@@H]1CCC[N@@H+](C[C@H](O)CN2CCN(C[C@H](O)C[NH+]3CCC[C@H](C)C3)CC2)C1	ZINC000023480259	570324821	/nfs/dbraw/zinc/32/48/21/570324821.db2.gz	ALWBJNQJXWWQBC-COPRSSIGSA-N	2	1	396.620	0.790	40	0		GCABMP
C[C@@H]1CCC[N@H+](C[C@H](O)CN2CCN(C[C@H](O)C[NH+]3CCC[C@H](C)C3)CC2)C1	ZINC000023480259	570324824	/nfs/dbraw/zinc/32/48/24/570324824.db2.gz	ALWBJNQJXWWQBC-COPRSSIGSA-N	2	1	396.620	0.790	40	0		GCABMP
C[NH+]1CCN(C[C@@]2(O)CC[N@H+](Cc3cccc(CN4CCOCC4)c3)C2)CC1	ZINC000585272296	570242277	/nfs/dbraw/zinc/24/22/77/570242277.db2.gz	KDJFJQQLIXAVIX-QFIPXVFZSA-N	2	1	388.556	0.703	40	0		GCABMP
C[NH+]1CCN(C[C@@]2(O)CC[N@@H+](Cc3cccc(CN4CCOCC4)c3)C2)CC1	ZINC000585272296	570242280	/nfs/dbraw/zinc/24/22/80/570242280.db2.gz	KDJFJQQLIXAVIX-QFIPXVFZSA-N	2	1	388.556	0.703	40	0		GCABMP
C[NH+]1CCC([NH2+]C[C@@]2(O)CCN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2O)CC1	ZINC000585284460	570253452	/nfs/dbraw/zinc/25/34/52/570253452.db2.gz	LEOHLJZCYUKMDI-ICSRJNTNSA-N	2	1	395.931	0.891	40	0		GCABMP
CN1CCN(C[C@@]2(O)CC[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)C2)CC1	ZINC000585272866	570241694	/nfs/dbraw/zinc/24/16/94/570241694.db2.gz	NGVSDHTZPXJYNS-NRFANRHFSA-N	2	1	376.545	0.811	40	0		GCABMP
C[NH+](C)CCOc1ccc(C[N@@H+]2CC[C@](O)(CN3CC[NH+](C)CC3)C2)cc1	ZINC000585272866	570241695	/nfs/dbraw/zinc/24/16/95/570241695.db2.gz	NGVSDHTZPXJYNS-NRFANRHFSA-N	3	1	376.545	0.811	40	0		GCABMP
C[NH+](C)CCOc1ccc(C[N@H+]2CC[C@](O)(CN3CC[NH+](C)CC3)C2)cc1	ZINC000585272866	570241697	/nfs/dbraw/zinc/24/16/97/570241697.db2.gz	NGVSDHTZPXJYNS-NRFANRHFSA-N	3	1	376.545	0.811	40	0		GCABMP
C[NH+]1CCC([NH2+]C[C@@]2(O)CN(C(=O)c3ccc(Cl)cc3)CC[C@@H]2O)CC1	ZINC000585285737	570255273	/nfs/dbraw/zinc/25/52/73/570255273.db2.gz	SKAQIYPKXGJAII-PKOBYXMFSA-N	2	1	381.904	0.962	40	0		GCABMP
CC(=O)NC1CC[NH+](C[C@]2(O)CCCN(C(=O)Cn3cc[nH+]c3C)CC2)CC1	ZINC000257284589	570775626	/nfs/dbraw/zinc/77/56/26/570775626.db2.gz	PDGWWNMECGYSKT-FQEVSTJZSA-N	2	1	391.516	0.536	40	0		GCABMP
Cc1cc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc([C@@H]2CCC[NH2+]2)[nH+]1	ZINC000019698001	1199838089	/nfs/dbraw/zinc/83/80/89/1199838089.db2.gz	PHGGUNMMQJKXJT-KRWDZBQOSA-N	2	1	395.529	0.514	40	0		GCABMP
CC(=O)N1CC[NH+]([C@@H]2CC[C@@H](N(C)C(=O)c3ccc(CC[NH3+])cc3)[C@H]2O)CC1	ZINC000257274403	209065634	/nfs/dbraw/zinc/06/56/34/209065634.db2.gz	NKYXLCVILJYEIZ-VAMGGRTRSA-N	2	1	388.512	0.316	40	0		GCABMP
CNc1nc(C2CC[NH2+]CC2)nc2c1CC[N@H+](CCC(=O)N1CCOCC1)C2	ZINC000019711293	207151582	/nfs/dbraw/zinc/15/15/82/207151582.db2.gz	NJIKAVHVHZXQLA-UHFFFAOYSA-N	2	1	388.516	0.592	40	0		GCABMP
CNc1nc(C2CC[NH2+]CC2)nc2c1CC[N@@H+](CCC(=O)N1CCOCC1)C2	ZINC000019711293	207151586	/nfs/dbraw/zinc/15/15/86/207151586.db2.gz	NJIKAVHVHZXQLA-UHFFFAOYSA-N	2	1	388.516	0.592	40	0		GCABMP
COc1cc(C[N@H+]2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OCC[NH+](C)C	ZINC000257249469	570487875	/nfs/dbraw/zinc/48/78/75/570487875.db2.gz	JIMZRDUVBBRULM-KZNAEPCWSA-N	2	1	395.500	0.068	40	0		GCABMP
CC(=O)NC1CC[NH+](C[C@@]2(O)CCCN(C(=O)Cn3cc[nH+]c3C)CC2)CC1	ZINC000257284590	570775587	/nfs/dbraw/zinc/77/55/87/570775587.db2.gz	PDGWWNMECGYSKT-HXUWFJFHSA-N	2	1	391.516	0.536	40	0		GCABMP
COCC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN1CCN(c2ccccn2)CC1	ZINC000020503886	291101286	/nfs/dbraw/zinc/10/12/86/291101286.db2.gz	XWGNORHEZGBSJN-GBESFXJTSA-N	2	1	387.528	0.677	40	0	biogenic,in-vitro	GCABMP
[NH3+]CCCOc1ccc(C(=O)N[C@@H]2CCC[C@@H]([NH+]3CCOCC3)[C@@H]2O)cc1	ZINC000257319983	209073830	/nfs/dbraw/zinc/07/38/30/209073830.db2.gz	VUVUCWSGEUFRAV-GUDVDZBRSA-N	2	1	377.485	0.758	40	0		GCABMP
COCC(=O)N[C@@H]1C[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C[C@H]1O	ZINC000585271721	570242022	/nfs/dbraw/zinc/24/20/22/570242022.db2.gz	GTMCTWLSALNGOZ-WOJBJXKFSA-N	2	1	391.512	0.859	40	0		GCABMP
COCC(=O)N[C@@H]1C[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C[C@H]1O	ZINC000585271721	570242026	/nfs/dbraw/zinc/24/20/26/570242026.db2.gz	GTMCTWLSALNGOZ-WOJBJXKFSA-N	2	1	391.512	0.859	40	0		GCABMP
COc1cc(C[N@H+]2CC[C@](O)(CN3CCOCC3)C2)ccc1OCC[NH+](C)C	ZINC000585273503	570242151	/nfs/dbraw/zinc/24/21/51/570242151.db2.gz	QFQYUMRCEKACLX-NRFANRHFSA-N	2	1	393.528	0.905	40	0		GCABMP
C[NH+]1CCC([NH2+]C[C@@]2(O)CCN(C(=O)c3ccc(Cl)cc3)C[C@@H]2O)CC1	ZINC000585286308	570255541	/nfs/dbraw/zinc/25/55/41/570255541.db2.gz	YRMAJXBUSZXROB-HKUYNNGSSA-N	2	1	381.904	0.962	40	0		GCABMP
C[N@H+]1[C@H]2C[C@@]3(C)[C@@H]1CC[C@@H](CN(C(=O)CC[NH+]1CCC(C(N)=O)CC1)C2)[C@H]3O	ZINC000257225227	570763583	/nfs/dbraw/zinc/76/35/83/570763583.db2.gz	FFJCBDNQNGVFRI-NUSWNUBNSA-N	2	1	392.544	0.266	40	0		GCABMP
COc1cc(C[N@H+]2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCC[NH+](C)C	ZINC000585273511	570242173	/nfs/dbraw/zinc/24/21/73/570242173.db2.gz	QFQYUMRCEKACLX-OAQYLSRUSA-N	2	1	393.528	0.905	40	0		GCABMP