smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)[C@@H]1CCCN(C(=O)C[N-]S(=O)(=O)c2ccc(Br)s2)C1	ZINC000004035282	562941069	/nfs/dbraw/zinc/94/10/69/562941069.db2.gz	JPXBJEVOYSIJRK-SNVBAGLBSA-N	-1	3	439.353	1.591	20	0		IDADHM
Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3nc(C)cc4c3C(=O)[N-]C4=O)C2)C1	ZINC001164783891	721364344	/nfs/dbraw/zinc/36/43/44/721364344.db2.gz	PXHAJYGTHPFGHU-HSZRJFAPSA-N	-1	3	439.516	1.997	20	0		IDADHM
CN(C)S(=O)(=O)N1CC[C@H]2CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C[C@@H]2C1	ZINC001164954269	721988804	/nfs/dbraw/zinc/98/88/04/721988804.db2.gz	UZJVQDOEMPRICL-VHSXEESVSA-N	-1	3	427.930	1.528	20	0		IDADHM
Cn1ccnc1C(=O)N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@@H]2CCCO[C@H]12	ZINC001164980670	722093225	/nfs/dbraw/zinc/09/32/25/722093225.db2.gz	MAGXMTIJMMCBMD-GIPNMCIBSA-N	-1	3	444.895	1.863	20	0		IDADHM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@H]3C2)nc1	ZINC001164984998	722149379	/nfs/dbraw/zinc/14/93/79/722149379.db2.gz	YSQQQNSUSNOTOC-ICSRJNTNSA-N	-1	3	445.545	1.029	20	0		IDADHM
Cn1nc(C(=O)N2CCOCC2)c2c1CN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)C2	ZINC001164977921	722160059	/nfs/dbraw/zinc/16/00/59/722160059.db2.gz	ZIFNCXMMIBJHGF-UHFFFAOYSA-N	-1	3	430.868	1.690	20	0		IDADHM
FC(F)(c1cc(Cl)nc(=S)[n-]1)N1CCO[C@]2(C1)COCCN(c1ncccn1)C2	ZINC001165004659	722246637	/nfs/dbraw/zinc/24/66/37/722246637.db2.gz	PNMMHJXAQZFDQR-MRXNPFEDSA-N	-1	3	444.895	1.866	20	0		IDADHM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CCN3C[C@@H](Oc4cccc(F)c4)C[C@@H]3C2)nc1	ZINC001164911882	721559902	/nfs/dbraw/zinc/55/99/02/721559902.db2.gz	ZUIIGWJHQSBRFL-AEFFLSMTSA-N	-1	3	434.493	1.387	20	0		IDADHM
Cn1cc(C(=O)N[C@@H]2CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)[C@@H]3CCCO[C@@H]23)cn1	ZINC001165013230	721757285	/nfs/dbraw/zinc/75/72/85/721757285.db2.gz	KQZRUXQIQFRBFP-GYSYKLTISA-N	-1	3	444.895	1.863	20	0		IDADHM
CN(C)S(=O)(=O)N1CC[C@H]2CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C[C@H]2C1	ZINC001164954268	721989011	/nfs/dbraw/zinc/98/90/11/721989011.db2.gz	UZJVQDOEMPRICL-UWVGGRQHSA-N	-1	3	427.930	1.528	20	0		IDADHM
CCS(=O)(=O)N1CCC(C(=O)N[C@@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)CC1	ZINC001123267725	939817085	/nfs/dbraw/zinc/81/70/85/939817085.db2.gz	JZHNUQCADVWUDK-NRFANRHFSA-N	-1	3	437.562	1.284	20	0		IDADHM
O=C(C[N-]S(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2	ZINC000002465361	562928089	/nfs/dbraw/zinc/92/80/89/562928089.db2.gz	KVXIJSFKDMIRHE-UHFFFAOYSA-N	-1	3	433.305	1.834	20	0		IDADHM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CCN3C[C@H](Oc4cccc(F)c4)C[C@H]3C2)nc1	ZINC001164911883	721560419	/nfs/dbraw/zinc/56/04/19/721560419.db2.gz	ZUIIGWJHQSBRFL-FUHWJXTLSA-N	-1	3	434.493	1.387	20	0		IDADHM
Cn1cc(C(=O)N[C@@H]2CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)[C@H]3CCCO[C@H]23)cn1	ZINC001165013233	721757368	/nfs/dbraw/zinc/75/73/68/721757368.db2.gz	KQZRUXQIQFRBFP-UHIISALHSA-N	-1	3	444.895	1.863	20	0		IDADHM
Cn1cccc1C(=O)N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@@H]2COC[C@H]12	ZINC001164965192	722037212	/nfs/dbraw/zinc/03/72/12/722037212.db2.gz	XKXDAAMLCSUHFB-CKYFFXLPSA-N	-1	3	429.880	1.936	20	0		IDADHM
Cn1ccnc1C(=O)N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@@H]2CCCO[C@@H]12	ZINC001164980664	722093246	/nfs/dbraw/zinc/09/32/46/722093246.db2.gz	MAGXMTIJMMCBMD-BREBYQMCSA-N	-1	3	444.895	1.863	20	0		IDADHM
O=C([O-])[C@@]1(NC(=O)Cn2cnc3sccc3c2=O)CCCN(Cc2ccccc2)C1	ZINC001123267830	939816792	/nfs/dbraw/zinc/81/67/92/939816792.db2.gz	MFZNXDSQICZSPZ-OAQYLSRUSA-N	-1	3	426.498	1.694	20	0		IDADHM
CN(CC(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccccc1	ZINC001123268115	939817191	/nfs/dbraw/zinc/81/71/91/939817191.db2.gz	NPRBUUVSUYXHNX-QFIPXVFZSA-N	-1	3	445.541	1.543	20	0		IDADHM
Cn1cc(C(=O)N[C@@H]2CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)[C@@H]3CCCO[C@H]23)cn1	ZINC001165013231	721757158	/nfs/dbraw/zinc/75/71/58/721757158.db2.gz	KQZRUXQIQFRBFP-JTNHKYCSSA-N	-1	3	444.895	1.863	20	0		IDADHM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)nc1	ZINC001164984995	722149336	/nfs/dbraw/zinc/14/93/36/722149336.db2.gz	YSQQQNSUSNOTOC-AZUAARDMSA-N	-1	3	445.545	1.029	20	0		IDADHM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@H]3C2)nc1	ZINC001164985001	722149544	/nfs/dbraw/zinc/14/95/44/722149544.db2.gz	YSQQQNSUSNOTOC-QUCCMNQESA-N	-1	3	445.545	1.029	20	0		IDADHM
Cc1ccc(-c2nnn(CC(=O)N[C@@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)n2)cc1	ZINC001123267728	939817048	/nfs/dbraw/zinc/81/70/48/939817048.db2.gz	KCAOTQCAPAQYBG-QHCPKHFHSA-N	-1	3	434.500	1.884	20	0		IDADHM
O=C([O-])[C@]1(NC(=O)Cn2cnc3sccc3c2=O)CCCN(Cc2ccccc2)C1	ZINC001123267828	939817126	/nfs/dbraw/zinc/81/71/26/939817126.db2.gz	MFZNXDSQICZSPZ-NRFANRHFSA-N	-1	3	426.498	1.694	20	0		IDADHM
COCCNC(=O)[C@H]1Cn2nccc2CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C1	ZINC001164697528	719828657	/nfs/dbraw/zinc/82/86/57/719828657.db2.gz	OQWOCCIZRRSGPW-SNVBAGLBSA-N	-1	3	432.884	1.559	20	0		IDADHM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CCN3C[C@@H](Oc4cccc(F)c4)C[C@H]3C2)nc1	ZINC001164911885	721560075	/nfs/dbraw/zinc/56/00/75/721560075.db2.gz	ZUIIGWJHQSBRFL-WMZOPIPTSA-N	-1	3	434.493	1.387	20	0		IDADHM
CN(C)S(=O)(=O)N1CC[C@@H]2CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C[C@@H]2C1	ZINC001164954267	721988924	/nfs/dbraw/zinc/98/89/24/721988924.db2.gz	UZJVQDOEMPRICL-NXEZZACHSA-N	-1	3	427.930	1.528	20	0		IDADHM
CS(=O)(=O)Nc1ccc(C(=O)N[C@@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)cc1	ZINC001123372261	939821658	/nfs/dbraw/zinc/82/16/58/939821658.db2.gz	KIDGQCFPFCDITN-NRFANRHFSA-N	-1	3	431.514	1.907	20	0		IDADHM
CNC(=O)CN1CCOC[C@]2(CCCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C2)C1	ZINC001164723764	720275601	/nfs/dbraw/zinc/27/56/01/720275601.db2.gz	XZJJOEOABKMWJL-MRXNPFEDSA-N	-1	3	435.928	1.628	20	0		IDADHM
O=C(N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@@H]2COC[C@H]12)c1cnccn1	ZINC001164801184	721598529	/nfs/dbraw/zinc/59/85/29/721598529.db2.gz	OGLUSYDBTSBDEI-FBIMIBRVSA-N	-1	3	428.852	1.387	20	0		IDADHM
Cn1cccc1C(=O)N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@H]2COC[C@@H]21	ZINC001164965194	722037111	/nfs/dbraw/zinc/03/71/11/722037111.db2.gz	XKXDAAMLCSUHFB-FOGDFJRCSA-N	-1	3	429.880	1.936	20	0		IDADHM
Cn1cccc1C(=O)N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@H]2COC[C@H]21	ZINC001164965198	722037205	/nfs/dbraw/zinc/03/72/05/722037205.db2.gz	XKXDAAMLCSUHFB-UMNHJUIQSA-N	-1	3	429.880	1.936	20	0		IDADHM
Cn1cccc1C(=O)N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@@H]2COC[C@@H]12	ZINC001164965196	722037267	/nfs/dbraw/zinc/03/72/67/722037267.db2.gz	XKXDAAMLCSUHFB-HOSYDEDBSA-N	-1	3	429.880	1.936	20	0		IDADHM
Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3nc(C)cc4c3C(=O)[N-]C4=O)C2)C1	ZINC001164783900	721364173	/nfs/dbraw/zinc/36/41/73/721364173.db2.gz	PXHAJYGTHPFGHU-QHCPKHFHSA-N	-1	3	439.516	1.997	20	0		IDADHM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)nc1	ZINC001164985002	722149409	/nfs/dbraw/zinc/14/94/09/722149409.db2.gz	YSQQQNSUSNOTOC-UYAOXDASSA-N	-1	3	445.545	1.029	20	0		IDADHM
O=C([O-])[C@]1(NC(=O)CCNS(=O)(=O)c2ccccc2)CCCN(Cc2ccccc2)C1	ZINC001123271612	939818696	/nfs/dbraw/zinc/81/86/96/939818696.db2.gz	QORISHQKSYBRJM-QFIPXVFZSA-N	-1	3	445.541	1.591	20	0		IDADHM
CS(=O)(=O)Nc1ccc(C(=O)N[C@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)cc1	ZINC001123372262	939822506	/nfs/dbraw/zinc/82/25/06/939822506.db2.gz	KIDGQCFPFCDITN-OAQYLSRUSA-N	-1	3	431.514	1.907	20	0		IDADHM
CC(=O)[N-]S(=O)(=O)c1ccc(N2CCN3C[C@H](Oc4cccc(F)c4)C[C@@H]3C2)nc1	ZINC001164911884	721560289	/nfs/dbraw/zinc/56/02/89/721560289.db2.gz	ZUIIGWJHQSBRFL-SJLPKXTDSA-N	-1	3	434.493	1.387	20	0		IDADHM
CN(C)C(=O)COCc1nnc2n1CCN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)C2	ZINC001165010902	721723330	/nfs/dbraw/zinc/72/33/30/721723330.db2.gz	KNYOLRKYFNXZKA-UHFFFAOYSA-N	-1	3	433.872	1.180	20	0		IDADHM
CCS(=O)(=O)N1CCC(C(=O)N[C@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)CC1	ZINC001123267726	939817024	/nfs/dbraw/zinc/81/70/24/939817024.db2.gz	JZHNUQCADVWUDK-OAQYLSRUSA-N	-1	3	437.562	1.284	20	0		IDADHM
O=C(CNC(=O)c1ccc2c(c1)OCO2)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1	ZINC001123271948	939818374	/nfs/dbraw/zinc/81/83/74/939818374.db2.gz	VFHSBWMPNBGYDY-QHCPKHFHSA-N	-1	3	439.468	1.381	20	0		IDADHM
O=C(C[N-]S(=O)(=O)c1ccc(Br)s1)N1CCC2(CC1)OCCO2	ZINC000004102052	562941929	/nfs/dbraw/zinc/94/19/29/562941929.db2.gz	BNZZNWFNGCLSBK-UHFFFAOYSA-N	-1	3	425.326	1.154	20	0		IDADHM
CNC(=O)CN1CCOC[C@@]2(CCCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C2)C1	ZINC001164723761	720274947	/nfs/dbraw/zinc/27/49/47/720274947.db2.gz	XZJJOEOABKMWJL-INIZCTEOSA-N	-1	3	435.928	1.628	20	0		IDADHM
FC(F)(c1cc(Cl)nc(=S)[n-]1)N1CCO[C@@]2(C1)COCCN(c1ncccn1)C2	ZINC001165004657	722246810	/nfs/dbraw/zinc/24/68/10/722246810.db2.gz	PNMMHJXAQZFDQR-INIZCTEOSA-N	-1	3	444.895	1.866	20	0		IDADHM
CCOC(=O)C1CCN(C(=O)C[N-]S(=O)(=O)c2ccc(Br)s2)CC1	ZINC000004111071	562942075	/nfs/dbraw/zinc/94/20/75/562942075.db2.gz	ZINLGCOZQILEBH-UHFFFAOYSA-N	-1	3	439.353	1.591	20	0		IDADHM
COCCN1CCN(C)C2(CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)CC2)C1=O	ZINC001164637912	719278657	/nfs/dbraw/zinc/27/86/57/719278657.db2.gz	AYKPTZMFJARMFL-UHFFFAOYSA-N	-1	3	435.928	1.723	20	0		IDADHM
COCCNC(=O)[C@@H]1Cn2nccc2CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C1	ZINC001164697523	719828784	/nfs/dbraw/zinc/82/87/84/719828784.db2.gz	OQWOCCIZRRSGPW-JTQLQIEISA-N	-1	3	432.884	1.559	20	0		IDADHM
CN(C)S(=O)(=O)N1CC[C@@H]2CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C[C@H]2C1	ZINC001164954270	721988792	/nfs/dbraw/zinc/98/87/92/721988792.db2.gz	UZJVQDOEMPRICL-ZJUUUORDSA-N	-1	3	427.930	1.528	20	0		IDADHM
Cn1ccnc1C(=O)N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@H]2CCCO[C@@H]12	ZINC001164980673	722093182	/nfs/dbraw/zinc/09/31/82/722093182.db2.gz	MAGXMTIJMMCBMD-NRUUGDAUSA-N	-1	3	444.895	1.863	20	0		IDADHM
Cc1ccc(-c2nnn(CC(=O)N[C@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)n2)cc1	ZINC001123267727	939817116	/nfs/dbraw/zinc/81/71/16/939817116.db2.gz	KCAOTQCAPAQYBG-HSZRJFAPSA-N	-1	3	434.500	1.884	20	0		IDADHM
Cn1cc(C(=O)N[C@@H]2CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)[C@H]3CCCO[C@@H]23)cn1	ZINC001165013232	721757243	/nfs/dbraw/zinc/75/72/43/721757243.db2.gz	KQZRUXQIQFRBFP-SUNKGSAMSA-N	-1	3	444.895	1.863	20	0		IDADHM
CN(C)C(=O)Cn1c(=O)ccc2c1CCN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)CC2	ZINC001164992076	722188715	/nfs/dbraw/zinc/18/87/15/722188715.db2.gz	VFCWHZMTGWTUIO-UHFFFAOYSA-N	-1	3	443.907	1.819	20	0		IDADHM
O=C([O-])[C@@]1(NC(=O)CCNS(=O)(=O)c2ccccc2)CCCN(Cc2ccccc2)C1	ZINC001123271611	939818792	/nfs/dbraw/zinc/81/87/92/939818792.db2.gz	QORISHQKSYBRJM-JOCHJYFZSA-N	-1	3	445.541	1.591	20	0		IDADHM
NC(=[NH2+])c1ccc(-c2csc(N(CCC(=O)[O-])C3CCN(CC(=O)[O-])CC3)n2)cc1	ZINC000001891950	562925232	/nfs/dbraw/zinc/92/52/32/562925232.db2.gz	LYIQNVKSTSEEEG-UHFFFAOYSA-N	-1	3	431.518	1.924	20	0		IDADHM
CN(CC(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccccc1	ZINC001123268113	939817174	/nfs/dbraw/zinc/81/71/74/939817174.db2.gz	NPRBUUVSUYXHNX-JOCHJYFZSA-N	-1	3	445.541	1.543	20	0		IDADHM
O=C(CNC(=O)c1ccc2c(c1)OCO2)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1	ZINC001123271945	939818621	/nfs/dbraw/zinc/81/86/21/939818621.db2.gz	VFHSBWMPNBGYDY-HSZRJFAPSA-N	-1	3	439.468	1.381	20	0		IDADHM
O=C(N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@H]2COC[C@@H]21)c1cnccn1	ZINC001164801194	721598497	/nfs/dbraw/zinc/59/84/97/721598497.db2.gz	OGLUSYDBTSBDEI-IEBDPFPHSA-N	-1	3	428.852	1.387	20	0		IDADHM
O=C(N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@H]2COC[C@H]21)c1cnccn1	ZINC001164801191	721598631	/nfs/dbraw/zinc/59/86/31/721598631.db2.gz	OGLUSYDBTSBDEI-GDPRMGEGSA-N	-1	3	428.852	1.387	20	0		IDADHM
O=C(N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@@H]2COC[C@@H]12)c1cnccn1	ZINC001164801196	721598638	/nfs/dbraw/zinc/59/86/38/721598638.db2.gz	OGLUSYDBTSBDEI-JMJZKYOTSA-N	-1	3	428.852	1.387	20	0		IDADHM
Cn1ccnc1C(=O)N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)[C@H]2CCCO[C@H]12	ZINC001164980667	722093203	/nfs/dbraw/zinc/09/32/03/722093203.db2.gz	MAGXMTIJMMCBMD-GBIKHYSHSA-N	-1	3	444.895	1.863	20	0		IDADHM
CCOC(=O)[C@H]1CCCN(C(=O)C[N-]S(=O)(=O)c2ccc(Br)s2)C1	ZINC000004035283	562941084	/nfs/dbraw/zinc/94/10/84/562941084.db2.gz	JPXBJEVOYSIJRK-JTQLQIEISA-N	-1	3	439.353	1.591	20	0		IDADHM