smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccc(C)cc4)o3)C2)cc1NC(C)=O	ZINC000216648542	569879250	/nfs/dbraw/zinc/87/92/50/569879250.db2.gz	LIEXEGXPLLMUSD-GOSISDBHSA-N	0	0	470.551	3.580	40	70		JHIBRN
COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCN(C)CC1	ZINC000216784970	569879266	/nfs/dbraw/zinc/87/92/66/569879266.db2.gz	NRAKOEKEULWQMG-UHFFFAOYSA-N	0	0	491.919	3.556	40	70		JHIBRN
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2Cl)cc1	ZINC000216940863	569879846	/nfs/dbraw/zinc/87/98/46/569879846.db2.gz	RCDNDFJSUDEEEK-UHFFFAOYSA-N	0	0	450.004	3.911	40	70		JHIBRN
COc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4C)o3)CC2)cc1NC(C)=O	ZINC000216631364	569879170	/nfs/dbraw/zinc/87/91/70/569879170.db2.gz	WDMHRPJPCCEOGW-UHFFFAOYSA-N	0	0	470.551	3.580	40	70		JHIBRN
COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)CN1C	ZINC000217720461	569881124	/nfs/dbraw/zinc/88/11/24/569881124.db2.gz	CZSNLUMFYPBMKZ-WMEMMNBJSA-N	0	0	474.488	3.939	40	70		JHIBRN
CC1(C)NC(=N)NC(=N)N1c1ccc(CCc2ccc(Cl)c(S(=O)(=O)F)c2)c(Cl)c1	ZINC000043833930	563171179	/nfs/dbraw/zinc/17/11/79/563171179.db2.gz	LQSODZJZOSIJIX-UHFFFAOYSA-N	0	0	472.373	3.622	40	70		JHIBRN
COc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccccc4C)o3)C2)cc1NC(C)=O	ZINC000216646377	569879184	/nfs/dbraw/zinc/87/91/84/569879184.db2.gz	CDALHAYYTAJCPB-KRWDZBQOSA-N	0	0	470.551	3.580	40	70		JHIBRN
COc1ccc(-c2nnc([C@@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4OC)C3)o2)cc1	ZINC000216655280	569879252	/nfs/dbraw/zinc/87/92/52/569879252.db2.gz	VDWQPMCHAWOPGW-OAHLLOKOSA-N	0	0	463.943	3.976	40	70		JHIBRN
O=c1[nH]c2c(s1)[C@@H](c1ccc(O)cc1)[C@@H]1[C@H](S2)[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000217604789	569880466	/nfs/dbraw/zinc/88/04/66/569880466.db2.gz	ROBUBRPOHAZESY-NXZWVFBWSA-N	0	0	476.579	3.820	40	70		JHIBRN
Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@H]2[C@@H]4Sc3[nH]c(=O)sc3[C@@H]2c2cccnc2)cc1	ZINC000217633416	569880746	/nfs/dbraw/zinc/88/07/46/569880746.db2.gz	TVTGEORQWNVVGJ-AIFSHUDHSA-N	0	0	475.595	3.818	40	70		JHIBRN
COc1cccc2cc(-c3ccc(OCC(=O)N4C[C@H]5C[C@@H](C4)Cn4c(=O)cccc45)cc3)c(=O)oc21	ZINC000218059339	569882655	/nfs/dbraw/zinc/88/26/55/569882655.db2.gz	GQRUIQCTCUHKPP-GHTZIAJQSA-N	0	0	498.535	3.655	40	70		JHIBRN
Cc1cccc(C(C)C)c1NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl	ZINC000216878456	569879844	/nfs/dbraw/zinc/87/98/44/569879844.db2.gz	TXKUFCRCKSRKCO-UHFFFAOYSA-N	0	0	450.004	3.960	40	70		JHIBRN
COc1cccc(-c2nnc(C3CCN(S(=O)(=O)c4cc(Cl)ccc4OC)CC3)o2)c1	ZINC000216634809	569879205	/nfs/dbraw/zinc/87/92/05/569879205.db2.gz	PVGWNQWJYDZFQA-UHFFFAOYSA-N	0	0	463.943	3.976	40	70		JHIBRN
COc1ccccc1-c1nnc([C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)o1	ZINC000216650712	569879211	/nfs/dbraw/zinc/87/92/11/569879211.db2.gz	HXSAFHTXUCDWLB-CQSZACIVSA-N	0	0	463.943	3.976	40	70		JHIBRN
CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1	ZINC000217346924	569879944	/nfs/dbraw/zinc/87/99/44/569879944.db2.gz	JGXCPHUZFMAUPC-SBZFUYPRSA-N	0	0	464.949	3.881	40	70		JHIBRN
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000216788240	569879322	/nfs/dbraw/zinc/87/93/22/569879322.db2.gz	HXQMSKKFDMUSHQ-UHFFFAOYSA-N	0	0	481.574	3.676	40	70		JHIBRN
COc1cccc2cc(C(=O)Nc3ccc(N4C[C@H]5C[C@@H](C4)Cn4c(=O)cccc45)nc3)oc21	ZINC000217552617	569880380	/nfs/dbraw/zinc/88/03/80/569880380.db2.gz	AHGYNLDSGIJTOP-FUHWJXTLSA-N	0	0	456.502	3.874	40	70		JHIBRN
CCc1cccc(CC)c1NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl	ZINC000216877688	569879855	/nfs/dbraw/zinc/87/98/55/569879855.db2.gz	VGDBHEINADSWOC-UHFFFAOYSA-N	0	0	450.004	3.653	40	70		JHIBRN
COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccc(Cl)cc3)[C@H]4C2=O)cc1	ZINC000217699239	569881073	/nfs/dbraw/zinc/88/10/73/569881073.db2.gz	UPBXAQFPCNVUHZ-XQEJKAPUSA-N	0	0	452.938	3.508	40	70		JHIBRN
CC1(C)NC(=N)NC(=N)N1c1ccc(CCc2ccc(S(=O)(=O)F)c(Cl)c2)c(Cl)c1	ZINC000043871576	563171199	/nfs/dbraw/zinc/17/11/99/563171199.db2.gz	WORSOQASSXRRAK-UHFFFAOYSA-N	0	0	472.373	3.622	40	70		JHIBRN
COc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccc(C)cc4)o3)CC2)cc1NC(C)=O	ZINC000216632643	569879186	/nfs/dbraw/zinc/87/91/86/569879186.db2.gz	DOHDZRUJARFUHV-UHFFFAOYSA-N	0	0	470.551	3.580	40	70		JHIBRN
C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000217508997	569880129	/nfs/dbraw/zinc/88/01/29/569880129.db2.gz	JFNMDBVMRGQXAH-HRCADAONSA-N	0	0	480.948	3.510	40	70		JHIBRN
COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCN(C)CC1	ZINC000216785221	569879343	/nfs/dbraw/zinc/87/93/43/569879343.db2.gz	ABRDFDBDGLDOQC-UHFFFAOYSA-N	0	0	481.574	3.676	40	70		JHIBRN
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2Cl)c1	ZINC000216940805	569879835	/nfs/dbraw/zinc/87/98/35/569879835.db2.gz	VBCWNOBCSXVSNF-UHFFFAOYSA-N	0	0	450.004	3.911	40	70		JHIBRN
Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21	ZINC000217532424	569880246	/nfs/dbraw/zinc/88/02/46/569880246.db2.gz	FTDLLNORSWXINE-OULXKFTJSA-N	0	0	492.579	3.757	40	70		JHIBRN
O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccccc1Cl	ZINC000217422132	569879989	/nfs/dbraw/zinc/87/99/89/569879989.db2.gz	BCDVGQWAFOOXQT-DLBZAZTESA-N	0	0	483.977	3.562	40	70		JHIBRN
COc1ccccc1-c1nnc([C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)o1	ZINC000216650758	569879210	/nfs/dbraw/zinc/87/92/10/569879210.db2.gz	HXSAFHTXUCDWLB-AWEZNQCLSA-N	0	0	463.943	3.976	40	70		JHIBRN
CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)CC1	ZINC000217984278	569882405	/nfs/dbraw/zinc/88/24/05/569882405.db2.gz	PXSKUBSCMWNIPS-DQUFFZNGSA-N	0	0	489.660	3.984	40	70		JHIBRN
O=c1[nH]c2c(s1)[C@@H](c1ccc(O)cc1)[C@H]1[C@H](S2)[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000217376257	569879959	/nfs/dbraw/zinc/87/99/59/569879959.db2.gz	ROBUBRPOHAZESY-KSLKBLKXSA-N	0	0	476.579	3.820	40	70		JHIBRN
COc1ccc(-c2coc3cc(OCC(=O)N4C[C@H]5C[C@@H](C4)Cn4c(=O)cccc45)ccc3c2=O)cc1	ZINC000217532230	569880260	/nfs/dbraw/zinc/88/02/60/569880260.db2.gz	VHYAASJTONFPRW-AZUAARDMSA-N	0	0	498.535	3.655	40	70		JHIBRN
COc1ccc(/C=C/C(=O)Nc2ccc(N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)nc2)c(OC)c1	ZINC000217550205	569880386	/nfs/dbraw/zinc/88/03/86/569880386.db2.gz	VLJZAEXJTYCJCM-NGNRUMAMSA-N	0	0	472.545	3.536	40	70		JHIBRN
COc1ccc(-c2nnc([C@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4OC)C3)o2)cc1	ZINC000216655327	569879237	/nfs/dbraw/zinc/87/92/37/569879237.db2.gz	VDWQPMCHAWOPGW-HNNXBMFYSA-N	0	0	463.943	3.976	40	70		JHIBRN
CC1(C)NC(=N)NC(=N)N1c1ccc(CCc2cc(Cl)ccc2S(=O)(=O)F)c(Cl)c1	ZINC000043860881	563171248	/nfs/dbraw/zinc/17/12/48/563171248.db2.gz	UVAJEXZOXPOFPB-UHFFFAOYSA-N	0	0	472.373	3.622	40	70		JHIBRN
CCCCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1	ZINC000216878579	569879874	/nfs/dbraw/zinc/87/98/74/569879874.db2.gz	RPJCTCWJWCQUJK-UHFFFAOYSA-N	0	0	450.004	3.871	40	70		JHIBRN
CC1(C)NC(=N)NC(=N)N1c1ccc(CCc2ccc(Cl)cc2S(=O)(=O)F)c(Cl)c1	ZINC000044201686	563171952	/nfs/dbraw/zinc/17/19/52/563171952.db2.gz	CISCHMLRTADWCE-UHFFFAOYSA-N	0	0	472.373	3.622	40	70		JHIBRN
COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)o1	ZINC000216633645	569879177	/nfs/dbraw/zinc/87/91/77/569879177.db2.gz	DNCCBHPIGIJELH-UHFFFAOYSA-N	0	0	463.943	3.976	40	70		JHIBRN
C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000217509079	569880142	/nfs/dbraw/zinc/88/01/42/569880142.db2.gz	JFNMDBVMRGQXAH-OWCLPIDISA-N	0	0	480.948	3.510	40	70		JHIBRN
Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCC2CC[NH+](C)CC2)ccc1Cl	ZINC000216940779	569879830	/nfs/dbraw/zinc/87/98/30/569879830.db2.gz	UQKZNVOEJGYTII-UHFFFAOYSA-N	0	0	450.004	3.911	40	70		JHIBRN
CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N2[C@@H]4[C@@H](C)C(=O)C[C@@H]2c2ccco2)cc1	ZINC000217512922	569880168	/nfs/dbraw/zinc/88/01/68/569880168.db2.gz	RWISOSJGNMQOPH-RXUDAPAJSA-N	0	0	460.530	3.842	40	70		JHIBRN
CCNC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)c(NC(=O)c2cccnc2Cl)c1	ZINC000217576303	569880330	/nfs/dbraw/zinc/88/03/30/569880330.db2.gz	LHEQZKLLPKVGET-FUHWJXTLSA-N	0	0	491.979	3.522	40	70		JHIBRN
CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N2[C@@H]4[C@@H](C)C(=O)C[C@@H]2c2ccco2)cc1	ZINC000217513006	569880190	/nfs/dbraw/zinc/88/01/90/569880190.db2.gz	RWISOSJGNMQOPH-MNXNNCHOSA-N	0	0	460.530	3.842	40	70		JHIBRN
Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@@H]2[C@@H]4Sc3[nH]c(=O)sc3[C@H]2c2cccnc2)cc1	ZINC000217370689	569879913	/nfs/dbraw/zinc/87/99/13/569879913.db2.gz	TVTGEORQWNVVGJ-KSLKBLKXSA-N	0	0	475.595	3.818	40	70		JHIBRN
Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@H]2[C@@H]4Sc3[nH]c(=O)sc3[C@H]2c2cccnc2)cc1	ZINC000217633509	569880703	/nfs/dbraw/zinc/88/07/03/569880703.db2.gz	TVTGEORQWNVVGJ-NXZWVFBWSA-N	0	0	475.595	3.818	40	70		JHIBRN
COc1ccc(/C=C/C(=O)Nc2ccc(N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)nc2)cc1OC	ZINC000217549791	569880340	/nfs/dbraw/zinc/88/03/40/569880340.db2.gz	WDJWVTNAKCSMBP-ZFYMRNONSA-N	0	0	472.545	3.536	40	70		JHIBRN
COc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccccc4C)o3)C2)cc1NC(C)=O	ZINC000216646333	569879175	/nfs/dbraw/zinc/87/91/75/569879175.db2.gz	CDALHAYYTAJCPB-QGZVFWFLSA-N	0	0	470.551	3.580	40	70		JHIBRN
CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1N1CCN(C)CC1	ZINC000216794521	569879405	/nfs/dbraw/zinc/87/94/05/569879405.db2.gz	GKJCCNNTGJIVDX-UHFFFAOYSA-N	0	0	494.617	3.781	40	70		JHIBRN
O=c1[nH]c2c(s1)[C@H](c1ccc(O)cc1)[C@H]1[C@H](S2)[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000217604885	569880505	/nfs/dbraw/zinc/88/05/05/569880505.db2.gz	ROBUBRPOHAZESY-ABHMGBDOSA-N	0	0	476.579	3.820	40	70		JHIBRN
COc1cccc(-c2nnc([C@@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4OC)C3)o2)c1	ZINC000216652955	569879216	/nfs/dbraw/zinc/87/92/16/569879216.db2.gz	LITWQOVRBSGOIV-OAHLLOKOSA-N	0	0	463.943	3.976	40	70		JHIBRN
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	ZINC000216787968	569879305	/nfs/dbraw/zinc/87/93/05/569879305.db2.gz	CYAZRNNSXWYKFW-UHFFFAOYSA-N	0	0	491.919	3.556	40	70		JHIBRN
Cc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1	ZINC000216871128	569879722	/nfs/dbraw/zinc/87/97/22/569879722.db2.gz	FGJWFKUACJEBII-UHFFFAOYSA-N	0	0	450.004	3.960	40	70		JHIBRN
CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1	ZINC000216870712	569879795	/nfs/dbraw/zinc/87/97/95/569879795.db2.gz	FREQULBGUMHKLP-UHFFFAOYSA-N	0	0	450.004	3.653	40	70		JHIBRN
CC1(C)NC(=N)NC(=N)N1c1ccc(CCc2cccc(Cl)c2S(=O)(=O)F)c(Cl)c1	ZINC000043834616	563171142	/nfs/dbraw/zinc/17/11/42/563171142.db2.gz	HMQJZZWMKDLIAZ-UHFFFAOYSA-N	0	0	472.373	3.622	40	70		JHIBRN
Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@@H]2[C@@H]4Sc3[nH]c(=O)sc3[C@@H]2c2cccnc2)cc1	ZINC000217633333	569880729	/nfs/dbraw/zinc/88/07/29/569880729.db2.gz	TVTGEORQWNVVGJ-ABHMGBDOSA-N	0	0	475.595	3.818	40	70		JHIBRN
CC1(C)NC(=N)NC(=N)N1c1ccc(CCc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1	ZINC000043307516	563169389	/nfs/dbraw/zinc/16/93/89/563169389.db2.gz	TWCRDMVGDPFTHE-UHFFFAOYSA-N	0	0	472.373	3.622	40	70		JHIBRN
COc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccc(C)cc4)o3)C2)cc1NC(C)=O	ZINC000216648591	569879225	/nfs/dbraw/zinc/87/92/25/569879225.db2.gz	LIEXEGXPLLMUSD-SFHVURJKSA-N	0	0	470.551	3.580	40	70		JHIBRN
COc1cccc(-c2nnc([C@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4OC)C3)o2)c1	ZINC000216653003	569879241	/nfs/dbraw/zinc/87/92/41/569879241.db2.gz	LITWQOVRBSGOIV-HNNXBMFYSA-N	0	0	463.943	3.976	40	70		JHIBRN