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+]1CCC(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1	ZINC000216932651	568469221	/nfs/dbraw/zinc/46/92/21/568469221.db2.gz	CRUMMXRRQMXUOG-UHFFFAOYSA-N	1	0	421.950	2.746	40	70		HFIBRO
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1	ZINC000216941688	568469593	/nfs/dbraw/zinc/46/95/93/568469593.db2.gz	UXLUOTGOICECLG-UHFFFAOYSA-N	1	0	417.531	2.597	40	70		HFIBRO
C[NH+]1CCC(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1	ZINC000216947009	568469710	/nfs/dbraw/zinc/46/97/10/568469710.db2.gz	YVTHPUGMTRCWRC-UHFFFAOYSA-N	1	0	422.378	2.750	40	70		HFIBRO
C[NH+]1CCC(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1	ZINC000217022294	568470408	/nfs/dbraw/zinc/47/04/08/568470408.db2.gz	GCVMXWYUTFYFGI-UHFFFAOYSA-N	1	0	407.923	2.965	40	70		HFIBRO
Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCCC1CC[NH+](C)CC1)S(C)(=O)=O	ZINC000216943415	568469558	/nfs/dbraw/zinc/46/95/58/568469558.db2.gz	ZHDZBKGPZNHGTE-OAHLLOKOSA-N	1	0	415.987	2.651	40	70		HFIBRO
C[NH+]1CCC(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1	ZINC000217021939	568470354	/nfs/dbraw/zinc/47/03/54/568470354.db2.gz	XTHGVRSJWNDEPL-UHFFFAOYSA-N	1	0	407.923	2.965	40	70		HFIBRO
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CC1CC[NH+](C)CC1	ZINC000216898145	568469179	/nfs/dbraw/zinc/46/91/79/568469179.db2.gz	GIRMCZQKVYXDNO-UHFFFAOYSA-N	1	0	409.552	2.540	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1	ZINC000216932167	568469345	/nfs/dbraw/zinc/46/93/45/568469345.db2.gz	NTBTUYWBAVDMAR-UHFFFAOYSA-N	1	0	415.559	2.730	40	70		HFIBRO
Cc1ccc2[nH]c3c(c2c1)CN(C(=O)C[N@H+]1C[C@H]2C[C@H](Cn4c(=O)cccc42)C1)CC3	ZINC000217407621	568472038	/nfs/dbraw/zinc/47/20/38/568472038.db2.gz	FAHKQVDBQYDALV-ZWKOTPCHSA-N	1	0	416.525	2.642	40	70		HFIBRO
O=C(Cn1ncc2ccccc2c1=O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]21	ZINC000218032862	568474748	/nfs/dbraw/zinc/47/47/48/568474748.db2.gz	LBGKSLBUGGDVDR-JXKFMYIUSA-N	1	0	418.541	2.818	40	70		HFIBRO
COc1ccc(S(=O)(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1C	ZINC000216938548	568469488	/nfs/dbraw/zinc/46/94/88/568469488.db2.gz	VMKQUYCYGQLKOO-UHFFFAOYSA-N	1	0	404.532	2.955	40	70		HFIBRO
Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCC1CC[NH+](C)CC1)S(C)(=O)=O	ZINC000216943392	568469577	/nfs/dbraw/zinc/46/95/77/568469577.db2.gz	ZHDZBKGPZNHGTE-HNNXBMFYSA-N	1	0	415.987	2.651	40	70		HFIBRO
Cc1ccc(C)c(N(CCCC(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)c1	ZINC000216946981	568469721	/nfs/dbraw/zinc/46/97/21/568469721.db2.gz	VWNCQXVJSRUGTM-UHFFFAOYSA-N	1	0	409.596	2.698	40	70		HFIBRO
CC[C@@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O	ZINC000217015864	568470083	/nfs/dbraw/zinc/47/00/83/568470083.db2.gz	NHOHQLHFJBFCPV-SFHVURJKSA-N	1	0	415.987	2.733	40	70		HFIBRO
CC[C@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O	ZINC000217016238	568470179	/nfs/dbraw/zinc/47/01/79/568470179.db2.gz	AVNBOVPNAQJPCI-GOSISDBHSA-N	1	0	415.987	2.733	40	70		HFIBRO
O=C([C@H](c1ccccc1)n1cnnn1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@H]21	ZINC000218120703	568475220	/nfs/dbraw/zinc/47/52/20/568475220.db2.gz	DBNXODGUIPCCQD-SPHOGXRMSA-N	1	0	418.545	2.684	40	70		HFIBRO
C[NH+]1CCC(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1	ZINC000217021704	568470153	/nfs/dbraw/zinc/47/01/53/568470153.db2.gz	LXSHWBZXOQBJFI-UHFFFAOYSA-N	1	0	407.923	2.965	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1	ZINC000216944043	568469567	/nfs/dbraw/zinc/46/95/67/568469567.db2.gz	MPTHEIFTYDUQRG-UHFFFAOYSA-N	1	0	401.532	2.949	40	70		HFIBRO
CN(c1ccccc1C(=O)NCCC1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1	ZINC000216938854	568469463	/nfs/dbraw/zinc/46/94/63/568469463.db2.gz	ZVFBNKJNMWEIBB-UHFFFAOYSA-N	1	0	415.559	2.973	40	70		HFIBRO
C[NH+]1CCC(Oc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1	ZINC000216941560	568469565	/nfs/dbraw/zinc/46/95/65/568469565.db2.gz	WRYJNUSJHILWAX-UHFFFAOYSA-N	1	0	404.488	2.732	40	70		HFIBRO
COc1ccc(S(=O)(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1OC	ZINC000216941496	568469605	/nfs/dbraw/zinc/46/96/05/568469605.db2.gz	DHGSMCCSPWSZHI-UHFFFAOYSA-N	1	0	406.504	2.978	40	70		HFIBRO
COc1ccc(N2C(=O)[C@@H]3C(=C(C(=O)c4ccc(C)cc4)N4CCC[C@H]34)C2O)cc1	ZINC000217565213	568472802	/nfs/dbraw/zinc/47/28/02/568472802.db2.gz	NCPXALZWXBXALK-MHTWAQMVSA-N	1	0	404.466	2.839	40	70		HFIBRO
Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NC3CC[NH+](C)CC3)cc2)cc1	ZINC000216840139	568468173	/nfs/dbraw/zinc/46/81/73/568468173.db2.gz	CMHZCXUWHYBKHO-UHFFFAOYSA-N	1	0	415.559	2.939	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)CC1	ZINC000216935700	568469435	/nfs/dbraw/zinc/46/94/35/568469435.db2.gz	ANACUROMRYRQHV-UHFFFAOYSA-N	1	0	422.378	2.608	40	70		HFIBRO
COc1cc(OC)cc(OCC(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c1	ZINC000217010565	568470124	/nfs/dbraw/zinc/47/01/24/568470124.db2.gz	NJTVZQLRUIAJGI-UHFFFAOYSA-N	1	0	414.502	2.872	40	70		HFIBRO
CC[C@@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	ZINC000217016621	568470250	/nfs/dbraw/zinc/47/02/50/568470250.db2.gz	OXWMOCGLYUIJNI-FQEVSTJZSA-N	1	0	409.596	2.696	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)CC1	ZINC000217035993	568470496	/nfs/dbraw/zinc/47/04/96/568470496.db2.gz	CDIWDBRFFGCWSF-UHFFFAOYSA-N	1	0	415.987	2.734	40	70		HFIBRO
O=C([C@H](c1ccccc1)n1cnnn1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]21	ZINC000218120788	568475295	/nfs/dbraw/zinc/47/52/95/568475295.db2.gz	DBNXODGUIPCCQD-BFRACDOUSA-N	1	0	418.545	2.684	40	70		HFIBRO
C[NH+]1CCC(Oc2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)CC1	ZINC000216940096	568469466	/nfs/dbraw/zinc/46/94/66/568469466.db2.gz	GNICFQDDDSDRRN-UHFFFAOYSA-N	1	0	403.504	2.783	40	70		HFIBRO
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCC1CC[NH+](C)CC1	ZINC000216944959	568469562	/nfs/dbraw/zinc/46/95/62/568469562.db2.gz	MJJAWSPDGUJILG-UHFFFAOYSA-N	1	0	407.580	2.631	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)CC1	ZINC000217036097	568470454	/nfs/dbraw/zinc/47/04/54/568470454.db2.gz	ZSAKWOIMYFECMC-UHFFFAOYSA-N	1	0	415.987	2.734	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1	ZINC000216942854	568469634	/nfs/dbraw/zinc/46/96/34/568469634.db2.gz	KNUBREXMBURXED-UHFFFAOYSA-N	1	0	413.971	2.586	40	70		HFIBRO
CCc1ccccc1N(CC(=O)NC1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1	ZINC000216932465	568469257	/nfs/dbraw/zinc/46/92/57/568469257.db2.gz	REFICSDXTPZXAM-UHFFFAOYSA-N	1	0	415.559	2.655	40	70		HFIBRO
CC[C@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O	ZINC000217015902	568470198	/nfs/dbraw/zinc/47/01/98/568470198.db2.gz	NHOHQLHFJBFCPV-GOSISDBHSA-N	1	0	415.987	2.733	40	70		HFIBRO
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC2CC[NH+](C)CC2)ccc1C	ZINC000216940422	568469446	/nfs/dbraw/zinc/46/94/46/568469446.db2.gz	IGNXXASDIOQLPL-UHFFFAOYSA-N	1	0	401.532	2.928	40	70		HFIBRO
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CC[NH+](C)CC3)cc2C)cc1	ZINC000216944746	568469635	/nfs/dbraw/zinc/46/96/35/568469635.db2.gz	BHPULFRDHYSPDG-UHFFFAOYSA-N	1	0	401.532	2.928	40	70		HFIBRO
CCc1ccc(N(CC(=O)NC2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)cc1	ZINC000216937279	568469468	/nfs/dbraw/zinc/46/94/68/568469468.db2.gz	AQCWXJGDOYWUFR-UHFFFAOYSA-N	1	0	415.559	2.655	40	70		HFIBRO
CC[C@@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O	ZINC000217016190	568470146	/nfs/dbraw/zinc/47/01/46/568470146.db2.gz	AVNBOVPNAQJPCI-SFHVURJKSA-N	1	0	415.987	2.733	40	70		HFIBRO
O=C(Cn1ncc2ccccc2c1=O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@H]21	ZINC000218032767	568474718	/nfs/dbraw/zinc/47/47/18/568474718.db2.gz	LBGKSLBUGGDVDR-MNHFLQJXSA-N	1	0	418.541	2.818	40	70		HFIBRO
Cc1ccc(N(CC(=O)NC2CC[NH+](C)CC2)S(=O)(=O)c2ccccc2)cc1C	ZINC000216932408	568469310	/nfs/dbraw/zinc/46/93/10/568469310.db2.gz	CBAGJKLZOBLTLZ-UHFFFAOYSA-N	1	0	415.559	2.709	40	70		HFIBRO
Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NC2CC[NH+](C)CC2)cc1	ZINC000216938886	568469459	/nfs/dbraw/zinc/46/94/59/568469459.db2.gz	ZWGSENUPXKAAIT-UHFFFAOYSA-N	1	0	401.532	2.644	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)CC1	ZINC000216937051	568469484	/nfs/dbraw/zinc/46/94/84/568469484.db2.gz	OGISYAPZWUOBII-UHFFFAOYSA-N	1	0	422.378	2.608	40	70		HFIBRO
C[NH+]1CCC(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000216937480	568469479	/nfs/dbraw/zinc/46/94/79/568469479.db2.gz	OICBPLOUSXZJIZ-UHFFFAOYSA-N	1	0	421.950	2.746	40	70		HFIBRO
CN(c1ccccc1C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1)S(C)(=O)=O	ZINC000216938722	568469485	/nfs/dbraw/zinc/46/94/85/568469485.db2.gz	NWABJQUMMUFASG-UHFFFAOYSA-N	1	0	417.531	2.808	40	70		HFIBRO
C[NH+]1CCC(Oc2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)CC1	ZINC000216943945	568469588	/nfs/dbraw/zinc/46/95/88/568469588.db2.gz	IYYFFVHKVWOMFA-UHFFFAOYSA-N	1	0	403.504	2.783	40	70		HFIBRO
CC[C@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	ZINC000217016663	568470225	/nfs/dbraw/zinc/47/02/25/568470225.db2.gz	OXWMOCGLYUIJNI-HXUWFJFHSA-N	1	0	409.596	2.696	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)CC1	ZINC000216943634	568469632	/nfs/dbraw/zinc/46/96/32/568469632.db2.gz	BUUCCJXRPNQULX-UHFFFAOYSA-N	1	0	409.596	2.598	40	70		HFIBRO
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CC[NH+](C)CC3)c2C)cc1	ZINC000216944320	568469640	/nfs/dbraw/zinc/46/96/40/568469640.db2.gz	ZIGWKBPWJZYGPN-UHFFFAOYSA-N	1	0	401.532	2.928	40	70		HFIBRO
COc1ccc(NC(=O)CC2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCCCC1	ZINC000216898047	568469114	/nfs/dbraw/zinc/46/91/14/568469114.db2.gz	RLVXFONOPRPTDI-UHFFFAOYSA-N	1	0	409.552	2.540	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)CC1	ZINC000216939077	568469465	/nfs/dbraw/zinc/46/94/65/568469465.db2.gz	JLQVDLLJTDREMU-UHFFFAOYSA-N	1	0	422.378	2.608	40	70		HFIBRO
CC(C)c1ccc(OCC(=O)NCCCN2CC[NH+](C)CC2)c(Br)c1	ZINC000217010031	568470232	/nfs/dbraw/zinc/47/02/32/568470232.db2.gz	QLTQCGVODGNWES-UHFFFAOYSA-N	1	0	412.372	2.705	40	70		HFIBRO
C[NH+]1CCN(c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)cc2)CC1	ZINC000217022693	568470412	/nfs/dbraw/zinc/47/04/12/568470412.db2.gz	AWBKMIZHBJRKLJ-UHFFFAOYSA-N	1	0	422.938	2.716	40	70		HFIBRO
Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](C)CC2)C2CCCCC2)cc1	ZINC000216797909	568467829	/nfs/dbraw/zinc/46/78/29/568467829.db2.gz	ACNOIIZHXWQPDF-UHFFFAOYSA-N	1	0	407.580	2.529	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)CC1	ZINC000216937013	568469432	/nfs/dbraw/zinc/46/94/32/568469432.db2.gz	VGRXOPGEDPRDLH-UHFFFAOYSA-N	1	0	422.378	2.608	40	70		HFIBRO
COc1ccc(S(=O)(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1F	ZINC000217020881	568470149	/nfs/dbraw/zinc/47/01/49/568470149.db2.gz	XRYOWGKNDCUWSE-UHFFFAOYSA-N	1	0	408.495	2.786	40	70		HFIBRO
Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](C)CC2)c2cccc(C)c2)cc1	ZINC000216933341	568469306	/nfs/dbraw/zinc/46/93/06/568469306.db2.gz	JNXDZDVPLDZTSI-UHFFFAOYSA-N	1	0	415.559	2.709	40	70		HFIBRO
Cc1ccc(N(CCCC(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)cc1C	ZINC000216943589	568469583	/nfs/dbraw/zinc/46/95/83/568469583.db2.gz	PQQZCQJYWRIMFC-UHFFFAOYSA-N	1	0	409.596	2.698	40	70		HFIBRO
C[NH+]1CCN(CCCNC(=O)COc2ccc3ccccc3c2Br)CC1	ZINC000217010805	568470180	/nfs/dbraw/zinc/47/01/80/568470180.db2.gz	LEVUVFXHKWHRIT-UHFFFAOYSA-N	1	0	420.351	2.735	40	70		HFIBRO
C[NH+]1CCC(CCNC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1	ZINC000216937665	568469474	/nfs/dbraw/zinc/46/94/74/568469474.db2.gz	KFFQTWHZQDNZEO-UHFFFAOYSA-N	1	0	422.378	2.608	40	70		HFIBRO
COc1ccc(S(=O)(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1OC	ZINC000216941523	568469600	/nfs/dbraw/zinc/46/96/00/568469600.db2.gz	MYLWMMSPJUCAGP-UHFFFAOYSA-N	1	0	420.531	2.655	40	70		HFIBRO
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCC1CC[NH+](C)CC1	ZINC000216945040	568469633	/nfs/dbraw/zinc/46/96/33/568469633.db2.gz	NSFFAFCOSATNCC-UHFFFAOYSA-N	1	0	421.607	2.877	40	70		HFIBRO
Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](C)CC2)c2ccccc2C)cc1	ZINC000216933274	568469300	/nfs/dbraw/zinc/46/93/00/568469300.db2.gz	NSGHZMKVFGPZEO-UHFFFAOYSA-N	1	0	415.559	2.709	40	70		HFIBRO
Cc1ccc(C(=O)NCCC2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCCCC1	ZINC000216942682	568469578	/nfs/dbraw/zinc/46/95/78/568469578.db2.gz	JBAJFRUNSMCZAR-UHFFFAOYSA-N	1	0	407.580	2.631	40	70		HFIBRO
COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1	ZINC000217017980	568470074	/nfs/dbraw/zinc/47/00/74/568470074.db2.gz	CNLZSHRQCBEIQU-UHFFFAOYSA-N	1	0	418.515	2.888	40	70		HFIBRO