smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(CN4CCOCC4)c([O-])cc(c23)C1=O	ZINC000013588632	561721277	/nfs/dbraw/zinc/72/12/77/561721277.db2.gz	VWKDCEXMEJBCJZ-UHFFFAOYSA-N	-1	3	516.598	3.755	1	10		KHCFHM
COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc([O-])c(O)c2)c1	ZINC000016052446	561753887	/nfs/dbraw/zinc/75/38/87/561753887.db2.gz	VEWOLYUNGFMYJI-LBNVMWSVSA-N	-1	3	582.700	3.761	1	10	in-vitro	KHCFHM
COc1cc([C@H]2C[C@](O)(C(C)=O)C[C@H]3C(=O)c4c([O-])c5ccccc5c(O)c4C(=O)[C@H]32)cc(OC)c1OC	ZINC000026739490	561817905	/nfs/dbraw/zinc/81/79/05/561817905.db2.gz	DCNFRDPRQIVUPR-CUACGOALSA-N	-1	3	520.534	3.786	1	10		KHCFHM
COc1cc([C@H]2C[C@](O)(C(C)=O)C[C@H]3C(=O)c4c(O)c5ccccc5c([O-])c4C(=O)[C@H]32)cc(OC)c1OC	ZINC000026739490	561817904	/nfs/dbraw/zinc/81/79/04/561817904.db2.gz	DCNFRDPRQIVUPR-CUACGOALSA-N	-1	3	520.534	3.786	1	10		KHCFHM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]Cc1cc(C(F)(F)F)ccc1[O-])C(C)C)C(=O)[O-]	ZINC000026831913	561823235	/nfs/dbraw/zinc/82/32/35/561823235.db2.gz	IGIPEGPQBIUKSE-FUDKSRODSA-N	-1	3	569.646	3.575	1	10		KHCFHM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]Cc1c([O-])ccc2ccccc21)C(C)C)C(=O)[O-]	ZINC000026832602	561823311	/nfs/dbraw/zinc/82/33/11/561823311.db2.gz	BTWCMQNMYBFGCK-KLJDGLGGSA-N	-1	3	551.709	3.710	1	10		KHCFHM
[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(Cn3ccc(=O)cc3)c2)c(I)c1)C(=O)[O-]	ZINC000027074072	561834004	/nfs/dbraw/zinc/83/40/04/561834004.db2.gz	VHIMBSRIMMKUSS-SFHVURJKSA-N	-1	3	632.192	3.558	1	10		KHCFHM
Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)[N-]S(=O)(=O)Cc2ccccc2)cc1	ZINC000027202396	561845325	/nfs/dbraw/zinc/84/53/25/561845325.db2.gz	WOQBLVJNTIATHT-FTJBHMTQSA-N	-1	3	589.545	3.914	1	10		KHCFHM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(/C=C4\SC(N5CCCCC5)=NC4=O)cc3)CC2)ccc1[O-]	ZINC000028092360	561900109	/nfs/dbraw/zinc/90/01/09/561900109.db2.gz	IGWMNIQFTONRGL-MODQRLIRSA-N	-1	3	599.779	3.512	1	10		KHCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O[C@H]2C[C@H](N=[N+]=[N-])[C@H](O)[C@H](C)O2)[C@H](C)O1	ZINC000028569902	561938490	/nfs/dbraw/zinc/93/84/90/561938490.db2.gz	LCANKVGANYEDJC-RPYJURNCSA-N	-1	3	708.681	3.580	1	10		KHCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O[C@H]2C[C@H](N=[N+]=[N-])[C@H](O)[C@H](C)O2)[C@H](C)O1	ZINC000028569902	561938489	/nfs/dbraw/zinc/93/84/89/561938489.db2.gz	LCANKVGANYEDJC-RPYJURNCSA-N	-1	3	708.681	3.580	1	10		KHCFHM
O=C(CN1CCSCC1)Nc1cc([O-])c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl	ZINC000028604431	561940677	/nfs/dbraw/zinc/94/06/77/561940677.db2.gz	GREJMWPTCOYWCW-UHFFFAOYSA-N	-1	3	528.940	3.917	1	10		KHCFHM
COC(=O)/C=C/c1cc2c(c(OC)c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H]2COC(=O)c1cc(O)c([O-])c(O)c1	ZINC000028862513	561971990	/nfs/dbraw/zinc/97/19/90/561971990.db2.gz	ZHOWFSVUUJAMPU-XYVJDZQYSA-N	-1	3	538.505	3.787	1	10		KHCFHM
COC(=O)/C=C/c1cc2c(c(OC)c1)O[C@H](c1ccc(O)c(OC)c1)[C@H]2COC(=O)c1cc(O)c([O-])c(O)c1	ZINC000028862515	561971956	/nfs/dbraw/zinc/97/19/56/561971956.db2.gz	ZHOWFSVUUJAMPU-DQVAREQCSA-N	-1	3	538.505	3.787	1	10		KHCFHM
COC(=O)/C=C/c1cc2c(c(OC)c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H]2COC(=O)c1cc(O)c([O-])c(O)c1	ZINC000028862517	561971984	/nfs/dbraw/zinc/97/19/84/561971984.db2.gz	ZHOWFSVUUJAMPU-YJSXSAOFSA-N	-1	3	538.505	3.787	1	10		KHCFHM
COC(=O)/C=C/c1cc2c(c(OC)c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H]2COC(=O)c1cc(O)c([O-])c(O)c1	ZINC000028862519	561971963	/nfs/dbraw/zinc/97/19/63/561971963.db2.gz	ZHOWFSVUUJAMPU-IYVYXMGYSA-N	-1	3	538.505	3.787	1	10		KHCFHM
CC(C)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c([O-])c1O	ZINC000029464743	562023823	/nfs/dbraw/zinc/02/38/23/562023823.db2.gz	QDGGZDBYCDBSGQ-UHFFFAOYSA-N	-1	3	510.612	3.646	1	10		KHCFHM
O=C(c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCC[C@H]1CN1CCCC1	ZINC000035065181	562044563	/nfs/dbraw/zinc/04/45/63/562044563.db2.gz	UEHMOUFPZFBWQQ-INIZCTEOSA-N	-1	3	506.053	3.846	1	10		KHCFHM
CN(CCN1CCOCC1)c1cc([O-])c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl	ZINC000035242414	562044874	/nfs/dbraw/zinc/04/48/74/562044874.db2.gz	ZPMSULYMUZFBSB-UHFFFAOYSA-N	-1	3	512.916	3.698	1	10		KHCFHM
COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2COC(=O)c2ccc([O-])c(O)c2)cc(OC)c1O	ZINC000042806742	562089853	/nfs/dbraw/zinc/08/98/53/562089853.db2.gz	WQIZCXIRVAHPRD-ZJSXRUAMSA-N	-1	3	552.488	3.674	1	10		KHCFHM
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc([O-])c(O)c1)S(=O)(=O)c1ccc(OC)cc1	ZINC000044417583	562657171	/nfs/dbraw/zinc/65/71/71/562657171.db2.gz	ZYESTXSVIQIQSJ-OOYKWLJTSA-N	-1	3	556.681	3.545	1	10		KHCFHM
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2[O-])NC(=NN2C(=O)C(=Cc3ccco3)SC2=S)N1	ZINC000049780530	562681874	/nfs/dbraw/zinc/68/18/74/562681874.db2.gz	MIMZYJIUTJGFBJ-PZDOZLBDSA-N	-1	3	592.615	3.918	1	10		KHCFHM
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2[O-])NC(=NN2C(=O)C(=Cc3ccco3)SC2=S)N1	ZINC000049780531	562681849	/nfs/dbraw/zinc/68/18/49/562681849.db2.gz	MIMZYJIUTJGFBJ-FNUHDPNESA-N	-1	3	592.615	3.918	1	10		KHCFHM
Cc1cc([O-])c2c(ccc3c2C(=O)c2cccc(O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6CC[C@H](O)[C@H](C)O6)[C@H](O)[C@@H](C)O5)[C@@H](C)O4)c2C3=O)c1	ZINC000082136186	562738893	/nfs/dbraw/zinc/73/88/93/562738893.db2.gz	DCHBHHSDCGPCLJ-UWDQYKJQSA-N	-1	3	678.731	3.656	1	10		KHCFHM
COc1ccc(-c2cnnn2-c2cc(I)c(OC)c(I)c2)c([O-])c1O	ZINC000082153628	562740195	/nfs/dbraw/zinc/74/01/95/562740195.db2.gz	DTPHVZUWZXUHDZ-UHFFFAOYSA-N	-1	3	565.105	3.572	1	10		KHCFHM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCCN(CCO)CCO)cccc43)cc2)n1	ZINC000082182167	562742181	/nfs/dbraw/zinc/74/21/81/562742181.db2.gz	NQXBFZFDTRTQHF-UHFFFAOYSA-N	-1	3	643.770	3.746	1	10		KHCFHM
CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c([O-])c1C2=O	ZINC000085593346	291803157	/nfs/dbraw/zinc/80/31/57/291803157.db2.gz	HMDZCWMZOZWLOS-MJOLEUDNSA-N	-1	3	764.828	3.639	1	10	biogenic,in-vitro	KHCFHM
CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCC3)c([O-])c1C2=O	ZINC000085593373	291803153	/nfs/dbraw/zinc/80/31/53/291803153.db2.gz	GCDGAMCTAYPEGO-AYCXZUPDSA-N	-1	3	644.673	3.620	1	10	biogenic,in-vitro	KHCFHM
CC(=O)Oc1ccc2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c([O-])c1C2=O	ZINC000085593402	291803228	/nfs/dbraw/zinc/80/32/28/291803228.db2.gz	IZJZYPDWYUNADN-JQDUQUAQSA-N	-1	3	692.717	3.869	1	10	biogenic,in-vitro	KHCFHM
CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c([O-])c1C2=O	ZINC000085593413	291803241	/nfs/dbraw/zinc/80/32/41/291803241.db2.gz	GXYPAXQQTPRKDR-UHNWEWFHSA-N	-1	3	666.679	3.553	1	10	biogenic,in-vitro	KHCFHM
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c([O-])c(CN5CCN(CCC[NH+](C)C)CC5)c4)c(=O)oc3c2C)OC1(C)C	ZINC000095539431	562755044	/nfs/dbraw/zinc/75/50/44/562755044.db2.gz	LSIHXVFKOUQSCI-DTQKBJJSSA-N	-1	3	795.931	3.696	1	10		KHCFHM
O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2cc(Br)ccc2[O-])CC1	ZINC000095585517	562773633	/nfs/dbraw/zinc/77/36/33/562773633.db2.gz	XSFZXSBAWDVWIA-UHFFFAOYSA-N	-1	3	504.469	3.522	1	10		KHCFHM
Nc1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)[N-]S(=O)(=O)Cc2ccccc2)cc1	ZINC000096910290	562799975	/nfs/dbraw/zinc/79/99/75/562799975.db2.gz	WOQBLVJNTIATHT-IZZNHLLZSA-N	-1	3	589.545	3.914	1	10		KHCFHM
Nc1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)[N-]S(=O)(=O)Cc2ccccc2)cc1	ZINC000096910291	562799941	/nfs/dbraw/zinc/79/99/41/562799941.db2.gz	WOQBLVJNTIATHT-CLJLJLNGSA-N	-1	3	589.545	3.914	1	10		KHCFHM
Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)[N-]S(=O)(=O)Cc2ccccc2)cc1	ZINC000096910292	562799958	/nfs/dbraw/zinc/79/99/58/562799958.db2.gz	WOQBLVJNTIATHT-UIOOFZCWSA-N	-1	3	589.545	3.914	1	10		KHCFHM
CCCCN[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1	ZINC000096933422	562803598	/nfs/dbraw/zinc/80/35/98/562803598.db2.gz	LJRPIZULAPRNED-SHBCETOJSA-N	-1	3	516.854	3.889	1	10		KHCFHM
CCCCN[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1	ZINC000096933423	562803600	/nfs/dbraw/zinc/80/36/00/562803600.db2.gz	LJRPIZULAPRNED-FIVIKXMGSA-N	-1	3	516.854	3.889	1	10		KHCFHM
COc1ccc(N2CCN(C(=O)CSc3nc4n[n-]cc4c(=O)n3-c3ccc(Br)cc3)CC2)cc1	ZINC000101489645	562810999	/nfs/dbraw/zinc/81/09/99/562810999.db2.gz	LKIKHLNFNOPWBC-UHFFFAOYSA-N	-1	3	555.458	3.685	1	10		KHCFHM
COc1ccc(N2CCN(C(=O)CSc3nc4[n-]ncc4c(=O)n3-c3ccc(Br)cc3)CC2)cc1	ZINC000101489645	562810998	/nfs/dbraw/zinc/81/09/98/562810998.db2.gz	LKIKHLNFNOPWBC-UHFFFAOYSA-N	-1	3	555.458	3.685	1	10		KHCFHM
O=C(CN1CC[C@@H](C(=O)Nc2ccc([O-])c(Cl)c2)C1)N1CCN(c2ccc(-c3nccs3)cc2)CC1	ZINC000138473914	562831957	/nfs/dbraw/zinc/83/19/57/562831957.db2.gz	LSEAABLVTDAIJS-LJQANCHMSA-N	-1	3	526.062	3.778	1	10		KHCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)O[C@@H]1C[C@H](NC(=O)OCCS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H](C)O1	ZINC000169365805	562864460	/nfs/dbraw/zinc/86/44/60/562864460.db2.gz	ZZEGQDPVUUXJAM-YDNUJXJBSA-N	-1	3	751.807	3.720	1	10		KHCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)O[C@@H]1C[C@H](NC(=O)OCCS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H](C)O1	ZINC000169365805	562864459	/nfs/dbraw/zinc/86/44/59/562864459.db2.gz	ZZEGQDPVUUXJAM-YDNUJXJBSA-N	-1	3	751.807	3.720	1	10		KHCFHM
O=C1[N-]C(=O)C2(c3ccccc3-c3ccccc32)N1S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	ZINC000299852748	562890975	/nfs/dbraw/zinc/89/09/75/562890975.db2.gz	WZALTAUXOYNIPC-UHFFFAOYSA-N	-1	3	520.522	3.627	1	10		KHCFHM
Cc1cc2c3c(ccc(=O)n3[C@](O)(c3c([O-])ccc4c(=O)c5c(O)cc6c(c5n(C)c43)C=CC(C)(C)O6)C2=O)c1	ZINC000653700767	562907359	/nfs/dbraw/zinc/90/73/59/562907359.db2.gz	CFFHHTXFJWCHGE-HKBQPEDESA-N	-1	3	536.540	3.800	1	10		KHCFHM
Cc1cc2c3c(ccc(=O)n3[C@@](O)(c3c([O-])ccc4c(=O)c5c(O)cc6c(c5n(C)c43)C=CC(C)(C)O6)C2=O)c1	ZINC000653700768	562907367	/nfs/dbraw/zinc/90/73/67/562907367.db2.gz	CFFHHTXFJWCHGE-WJOKGBTCSA-N	-1	3	536.540	3.800	1	10		KHCFHM