smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC[NH+](C)CC3)C2)cc1C	ZINC000216827227	568468004	/nfs/dbraw/zinc/46/80/04/568468004.db2.gz	CCHRREUOITVCIH-KRWDZBQOSA-N	1	0	423.579	2.005	40	70		HEIBRO
C[NH+]1CCC(CCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1	ZINC000216935662	568469399	/nfs/dbraw/zinc/46/93/99/568469399.db2.gz	WMOIRQMQCJGFMY-UHFFFAOYSA-N	1	0	421.485	2.320	40	70		HEIBRO
CC1(C)NC(=N)NC(=N)N1c1cccc(C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1	ZINC000008034747	560206694	/nfs/dbraw/zinc/20/66/94/560206694.db2.gz	IHTRXNSHXJVZTC-UHFFFAOYSA-N	1	0	418.454	2.202	40	70	in-vitro	HEIBRO
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC[NH+](C)CC3)C2)c(C)c1	ZINC000216825713	568468010	/nfs/dbraw/zinc/46/80/10/568468010.db2.gz	DXFWPEUHARXDSX-GOSISDBHSA-N	1	0	407.580	2.223	40	70		HEIBRO
C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1	ZINC000216831271	568468140	/nfs/dbraw/zinc/46/81/40/568468140.db2.gz	XEGYVBJIRFVEIS-UHFFFAOYSA-N	1	0	403.504	2.077	40	70		HEIBRO
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCC3CC[NH+](C)CC3)CC2)c1	ZINC000217018289	568470111	/nfs/dbraw/zinc/47/01/11/568470111.db2.gz	IINGEGOQVAXQBQ-UHFFFAOYSA-N	1	0	421.607	2.385	40	70		HEIBRO
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC[NH+](C)CC3)C2)c(C)c1	ZINC000216825746	568467973	/nfs/dbraw/zinc/46/79/73/568467973.db2.gz	DXFWPEUHARXDSX-SFHVURJKSA-N	1	0	407.580	2.223	40	70		HEIBRO
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC[NH+](C)CC2)cc1	ZINC000216818641	568468008	/nfs/dbraw/zinc/46/80/08/568468008.db2.gz	WOPUFQBLZMQXCL-OAQYLSRUSA-N	1	0	415.559	2.095	40	70		HEIBRO
Cc1c(Cl)cccc1N(CC(=O)NCCC1CC[NH+](C)CC1)S(C)(=O)=O	ZINC000216936199	568469437	/nfs/dbraw/zinc/46/94/37/568469437.db2.gz	WGCBJJCGFFLMIL-UHFFFAOYSA-N	1	0	401.960	2.263	40	70		HEIBRO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](C[C@@H](O)COc2ccc(Br)cc2)C1	ZINC000217438507	568471980	/nfs/dbraw/zinc/47/19/80/568471980.db2.gz	WFXJDXAYENAAMX-ZMSDIMECSA-N	1	0	419.319	2.470	40	70		HEIBRO
Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NC2CC[NH+](C)CC2)cc1	ZINC000216831565	568468146	/nfs/dbraw/zinc/46/81/46/568468146.db2.gz	ZPERYYAKUNWZIL-UHFFFAOYSA-N	1	0	417.531	2.385	40	70		HEIBRO
COc1ccc(S(=O)(=O)NCCC2CC[NH+](C)CC2)cc1C(=O)N1CCCCC1	ZINC000216942961	568469579	/nfs/dbraw/zinc/46/95/79/568469579.db2.gz	OVLNETHADXVTFZ-UHFFFAOYSA-N	1	0	423.579	2.332	40	70		HEIBRO
Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](C)CC2)Cc2ccccc2)cc1	ZINC000216797535	568467811	/nfs/dbraw/zinc/46/78/11/568467811.db2.gz	FCBYPWREKZAPIA-UHFFFAOYSA-N	1	0	415.559	2.396	40	70		HEIBRO
C[NH+]1CCC(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1	ZINC000216799991	568467854	/nfs/dbraw/zinc/46/78/54/568467854.db2.gz	HCDOTUAQINDMCQ-UHFFFAOYSA-N	1	0	411.543	2.360	40	70		HEIBRO
C[NH+]1CCC(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)CC1	ZINC000216797161	568467746	/nfs/dbraw/zinc/46/77/46/568467746.db2.gz	CEASKCSGYAZDII-UHFFFAOYSA-N	1	0	415.559	2.130	40	70		HEIBRO
CCOc1ccc(N([C@H](C)C(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)cc1	ZINC000216936973	568469492	/nfs/dbraw/zinc/46/94/92/568469492.db2.gz	XJSSKIJNTWFZBC-MRXNPFEDSA-N	1	0	411.568	2.088	40	70		HEIBRO
C[NH+]1CCC(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1	ZINC000216825361	568467878	/nfs/dbraw/zinc/46/78/78/568467878.db2.gz	GQKPCQJNRSSGCC-IBGZPJMESA-N	1	0	415.559	2.451	40	70		HEIBRO
Cc1cc(Cl)ccc1N(CC(=O)NCCC1CC[NH+](C)CC1)S(C)(=O)=O	ZINC000216936119	568469402	/nfs/dbraw/zinc/46/94/02/568469402.db2.gz	MWXFWAIXSCBKAG-UHFFFAOYSA-N	1	0	401.960	2.263	40	70		HEIBRO
C[C@@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O	ZINC000216939674	568469464	/nfs/dbraw/zinc/46/94/64/568469464.db2.gz	SLXNMDCHXHUNTR-AWEZNQCLSA-N	1	0	401.960	2.343	40	70		HEIBRO
O=C(C1=C2C(O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2CCCN12)c1ccccc1	ZINC000217590227	568472904	/nfs/dbraw/zinc/47/29/04/568472904.db2.gz	AAKGTZXZVGGWGH-MBPVOVBZSA-N	1	0	418.449	2.293	40	70		HEIBRO
C[NH+]1CCC(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1	ZINC000216799815	568467756	/nfs/dbraw/zinc/46/77/56/568467756.db2.gz	YXQIIEIWIKRUJW-UHFFFAOYSA-N	1	0	419.522	2.227	40	70		HEIBRO
C[NH+]1CCC(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1	ZINC000216804426	568467843	/nfs/dbraw/zinc/46/78/43/568467843.db2.gz	DVXIZIDOPPMJGU-UHFFFAOYSA-N	1	0	419.522	2.227	40	70		HEIBRO
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CC[NH+](C)CC2)cc1	ZINC000216818606	568467875	/nfs/dbraw/zinc/46/78/75/568467875.db2.gz	WOPUFQBLZMQXCL-NRFANRHFSA-N	1	0	415.559	2.095	40	70		HEIBRO
C[NH+]1CCN(CCCNC(=O)COc2ccc(Br)cc2Cl)CC1	ZINC000217011568	568470168	/nfs/dbraw/zinc/47/01/68/568470168.db2.gz	HWXPCKBQIQCLDP-UHFFFAOYSA-N	1	0	404.736	2.235	40	70		HEIBRO
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC[NH+](C)CC3)CC2)cc1C	ZINC000216826640	568467981	/nfs/dbraw/zinc/46/79/81/568467981.db2.gz	DOOSVGCVJBSKEX-UHFFFAOYSA-N	1	0	423.579	2.005	40	70		HEIBRO
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NC1CC[NH+](C)CC1	ZINC000216835106	568468115	/nfs/dbraw/zinc/46/81/15/568468115.db2.gz	GEEWBZLBDQOUAM-UHFFFAOYSA-N	1	0	423.579	2.195	40	70		HEIBRO
C[NH+]1CCC(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1	ZINC000216825330	568467950	/nfs/dbraw/zinc/46/79/50/568467950.db2.gz	GQKPCQJNRSSGCC-LJQANCHMSA-N	1	0	415.559	2.451	40	70		HEIBRO
CCN(CC(=O)NC1CC[NH+](C)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000216812425	568467815	/nfs/dbraw/zinc/46/78/15/568467815.db2.gz	NNMMEJJHSAOHLV-UHFFFAOYSA-N	1	0	408.351	2.214	40	70		HEIBRO
C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1	ZINC000216832913	568468073	/nfs/dbraw/zinc/46/80/73/568468073.db2.gz	PCWSZWVWWKUEAF-UHFFFAOYSA-N	1	0	421.494	2.216	40	70		HEIBRO
C[NH+]1CCC(Oc2ccc(CNC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)CC1	ZINC000216940119	568469475	/nfs/dbraw/zinc/46/94/75/568469475.db2.gz	VOIDPIXQHZAZSM-UHFFFAOYSA-N	1	0	417.531	2.461	40	70		HEIBRO
COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)CC2=O)c(OC)c1	ZINC000217817182	568474058	/nfs/dbraw/zinc/47/40/58/568474058.db2.gz	ZRKBYTNENHBEQG-JENIJYKNSA-N	1	0	415.534	2.437	40	70		HEIBRO
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC[NH+](C)CC3)C2)cc1C	ZINC000216827192	568468002	/nfs/dbraw/zinc/46/80/02/568468002.db2.gz	CCHRREUOITVCIH-QGZVFWFLSA-N	1	0	423.579	2.005	40	70		HEIBRO
COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1	ZINC000217018106	568470195	/nfs/dbraw/zinc/47/01/95/568470195.db2.gz	BICXOELFHNCBJW-UHFFFAOYSA-N	1	0	403.504	2.167	40	70		HEIBRO
C[NH+]1CCC(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1	ZINC000216796979	568467783	/nfs/dbraw/zinc/46/77/83/568467783.db2.gz	JKCWFFALWLSIIN-UHFFFAOYSA-N	1	0	401.532	2.088	40	70		HEIBRO
C[NH+]1CCC(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1	ZINC000216839739	568468157	/nfs/dbraw/zinc/46/81/57/568468157.db2.gz	ZJXWEMBAKWYKKE-UHFFFAOYSA-N	1	0	415.559	2.308	40	70		HEIBRO
C[NH+]1CCC(Oc2ccc(CNC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)CC1	ZINC000216943977	568469616	/nfs/dbraw/zinc/46/96/16/568469616.db2.gz	SSCYBFVOGILPIR-UHFFFAOYSA-N	1	0	417.531	2.461	40	70		HEIBRO
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCC2CC[NH+](C)CC2)CC1	ZINC000217018235	568470226	/nfs/dbraw/zinc/47/02/26/568470226.db2.gz	WIPOUIYFJPSXNF-UHFFFAOYSA-N	1	0	421.607	2.385	40	70		HEIBRO
Cc1ccc(N(CC(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)cc1Cl	ZINC000216936236	568469439	/nfs/dbraw/zinc/46/94/39/568469439.db2.gz	UXXWDRXXHHBYFC-UHFFFAOYSA-N	1	0	401.960	2.263	40	70		HEIBRO
C[NH+]1CCC(CCNC(=O)CN(c2cccc3ccccc32)S(C)(=O)=O)CC1	ZINC000216936651	568469470	/nfs/dbraw/zinc/46/94/70/568469470.db2.gz	YOWSDAIMBMJCGX-UHFFFAOYSA-N	1	0	403.548	2.454	40	70		HEIBRO
C[NH+]1CCC(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1	ZINC000216839241	568468057	/nfs/dbraw/zinc/46/80/57/568468057.db2.gz	VMJCOEXAPFAPPS-UHFFFAOYSA-N	1	0	407.580	2.441	40	70		HEIBRO
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)cc2)c1	ZINC000216831854	568468067	/nfs/dbraw/zinc/46/80/67/568468067.db2.gz	ACMBKXMBYVBNFL-UHFFFAOYSA-N	1	0	417.531	2.385	40	70		HEIBRO
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCC3CC[NH+](C)CC3)CC2)cc1	ZINC000217018347	568470192	/nfs/dbraw/zinc/47/01/92/568470192.db2.gz	HEQHIKWSLXGZHY-UHFFFAOYSA-N	1	0	421.607	2.385	40	70		HEIBRO
C[C@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O	ZINC000216939687	568469423	/nfs/dbraw/zinc/46/94/23/568469423.db2.gz	SLXNMDCHXHUNTR-CQSZACIVSA-N	1	0	401.960	2.343	40	70		HEIBRO
CCOc1ccc(N([C@@H](C)C(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)cc1	ZINC000216936948	568469443	/nfs/dbraw/zinc/46/94/43/568469443.db2.gz	XJSSKIJNTWFZBC-INIZCTEOSA-N	1	0	411.568	2.088	40	70		HEIBRO
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)cc2)cc1	ZINC000216831126	568468087	/nfs/dbraw/zinc/46/80/87/568468087.db2.gz	LHUSUPHEVQTEPB-UHFFFAOYSA-N	1	0	417.531	2.385	40	70		HEIBRO
C[NH+]1CCC(CCNC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)CC1	ZINC000216939018	568469478	/nfs/dbraw/zinc/46/94/78/568469478.db2.gz	RJXBMLKUZFXSTJ-UHFFFAOYSA-N	1	0	405.923	2.093	40	70		HEIBRO
CCCCNS(=O)(=O)c1ccc(OCC(=O)NC2CC[NH+](C)CC2)c(Cl)c1	ZINC000216838683	568468132	/nfs/dbraw/zinc/46/81/32/568468132.db2.gz	HANFCZKSUBRFDZ-UHFFFAOYSA-N	1	0	417.959	2.008	40	70		HEIBRO
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)NC1CC[NH+](C)CC1	ZINC000216836417	568468143	/nfs/dbraw/zinc/46/81/43/568468143.db2.gz	VGZDJXOKDVDZOE-UHFFFAOYSA-N	1	0	417.531	2.385	40	70		HEIBRO
C[NH+]1CCC(Oc2ccc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1	ZINC000216941587	568469614	/nfs/dbraw/zinc/46/96/14/568469614.db2.gz	QEBZSQBLSZVZMR-UHFFFAOYSA-N	1	0	418.515	2.409	40	70		HEIBRO
COc1ccc(OC)c(N2C[C@@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)CC2=O)c1	ZINC000217910104	568474330	/nfs/dbraw/zinc/47/43/30/568474330.db2.gz	FWRCJYBVEAARJG-JENIJYKNSA-N	1	0	415.534	2.437	40	70		HEIBRO
Cc1ccc(Cl)cc1N(CC(=O)NCCC1CC[NH+](C)CC1)S(C)(=O)=O	ZINC000216936160	568469487	/nfs/dbraw/zinc/46/94/87/568469487.db2.gz	ILPGQXJEWKVTJV-UHFFFAOYSA-N	1	0	401.960	2.263	40	70		HEIBRO