smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000013679530	553483813	/nfs/dbraw/zinc/48/38/13/553483813.db2.gz	ICHKNAICKWEZQC-UHFFFAOYSA-N	-2	1	514.610	3.997	40	0		KHABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1Br	ZINC000019857002	553628687	/nfs/dbraw/zinc/62/86/87/553628687.db2.gz	GNIULMBTCABRFP-UHFFFAOYSA-N	-2	1	504.409	3.516	40	0		KHABML
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000020451725	553651260	/nfs/dbraw/zinc/65/12/60/553651260.db2.gz	HZJYHMMFTYWBSC-UHFFFAOYSA-N	-2	1	508.581	3.936	40	0		KHABML
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000020460897	553655514	/nfs/dbraw/zinc/65/55/14/553655514.db2.gz	MQKGBXORLGJAGZ-UHFFFAOYSA-N	-2	1	508.581	3.936	40	0		KHABML
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@@H](C)C(=O)[O-])c([O-])c3)c(OC)c2)c(OC)c1	ZINC000038139691	554261194	/nfs/dbraw/zinc/26/11/94/554261194.db2.gz	WPXATJMWMPFBJS-KRWDZBQOSA-N	-2	1	581.574	3.985	40	0	biogenic,in-vitro	KHABML
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)[O-])c([O-])c3)c(OC)c2)c(OC)c1	ZINC000038139692	554261141	/nfs/dbraw/zinc/26/11/41/554261141.db2.gz	WPXATJMWMPFBJS-QGZVFWFLSA-N	-2	1	581.574	3.985	40	0	biogenic,in-vitro	KHABML
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(C)[nH]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000059662997	554421028	/nfs/dbraw/zinc/42/10/28/554421028.db2.gz	GITWQMAQKZXVPJ-LUXHBGHRSA-N	-2	1	598.641	3.720	40	0		KHABML
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1[C@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000059662997	554421025	/nfs/dbraw/zinc/42/10/25/554421025.db2.gz	GITWQMAQKZXVPJ-LUXHBGHRSA-N	-2	1	598.641	3.720	40	0		KHABML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)n1	ZINC000059852483	554451621	/nfs/dbraw/zinc/45/16/21/554451621.db2.gz	LRJGMYILPQVWFK-UHFFFAOYSA-N	-2	1	537.623	3.947	40	0		KHABML
Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000059852608	554451755	/nfs/dbraw/zinc/45/17/55/554451755.db2.gz	JJUAHIBIOYOPTB-UHFFFAOYSA-N	-2	1	523.596	3.639	40	0		KHABML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccccc4)c3)cc2)n1	ZINC000059924715	554475884	/nfs/dbraw/zinc/47/58/84/554475884.db2.gz	DGZPUDJZUIRKOP-UHFFFAOYSA-N	-2	1	537.623	3.947	40	0		KHABML
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl	ZINC000060018330	554489368	/nfs/dbraw/zinc/48/93/68/554489368.db2.gz	YOAVKQYXFBXOGS-UHFFFAOYSA-N	-2	1	544.014	3.984	40	0		KHABML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc2C)cc1	ZINC000060028193	554491147	/nfs/dbraw/zinc/49/11/47/554491147.db2.gz	HSTZBNNZEUYTBZ-UHFFFAOYSA-N	-2	1	537.623	3.947	40	0		KHABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1C(=O)N1CCCCCC1	ZINC000060028290	554492026	/nfs/dbraw/zinc/49/20/26/554492026.db2.gz	QUIATVGBCBBLCC-UHFFFAOYSA-N	-2	1	573.697	3.720	40	0		KHABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1C(=O)N1CCC(C)CC1	ZINC000060059942	554498210	/nfs/dbraw/zinc/49/82/10/554498210.db2.gz	NWFGQRCWMXJMKE-UHFFFAOYSA-N	-2	1	573.697	3.576	40	0		KHABML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccccc4)c3C)cc2)n1	ZINC000060060073	554498383	/nfs/dbraw/zinc/49/83/83/554498383.db2.gz	SVYJQKFWWXTLFW-UHFFFAOYSA-N	-2	1	537.623	3.947	40	0		KHABML
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@@H](C)C(=O)[O-])c([O-])c3)c(O)c2)c(OC)c1	ZINC000085570953	553684228	/nfs/dbraw/zinc/68/42/28/553684228.db2.gz	XQGKRCPZJSNFEL-INIZCTEOSA-N	-2	1	567.547	3.682	40	0	biogenic,in-vitro	KHABML
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)[O-])c([O-])c3)c(O)c2)c(OC)c1	ZINC000085570958	291813498	/nfs/dbraw/zinc/81/34/98/291813498.db2.gz	XQGKRCPZJSNFEL-MRXNPFEDSA-N	-2	1	567.547	3.682	40	0	biogenic,in-vitro	KHABML
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1	ZINC000100093768	554214359	/nfs/dbraw/zinc/21/43/59/554214359.db2.gz	OUTQXHHJRQIMNS-UHFFFAOYSA-N	-2	1	547.655	3.752	40	0		KHABML
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(C)[nH]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000100998681	554551720	/nfs/dbraw/zinc/55/17/20/554551720.db2.gz	GITWQMAQKZXVPJ-MQNCWCGJSA-N	-2	1	598.641	3.720	40	0		KHABML
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1[C@@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000100998681	554551718	/nfs/dbraw/zinc/55/17/18/554551718.db2.gz	GITWQMAQKZXVPJ-MQNCWCGJSA-N	-2	1	598.641	3.720	40	0		KHABML
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(C)[nH]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000100998683	554551750	/nfs/dbraw/zinc/55/17/50/554551750.db2.gz	GITWQMAQKZXVPJ-MWSYKCOMSA-N	-2	1	598.641	3.720	40	0		KHABML
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1[C@@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000100998683	554551747	/nfs/dbraw/zinc/55/17/47/554551747.db2.gz	GITWQMAQKZXVPJ-MWSYKCOMSA-N	-2	1	598.641	3.720	40	0		KHABML
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(C)[nH]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000100998684	554551737	/nfs/dbraw/zinc/55/17/37/554551737.db2.gz	GITWQMAQKZXVPJ-VOKYQHOCSA-N	-2	1	598.641	3.720	40	0		KHABML
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1[C@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000100998684	554551736	/nfs/dbraw/zinc/55/17/36/554551736.db2.gz	GITWQMAQKZXVPJ-VOKYQHOCSA-N	-2	1	598.641	3.720	40	0		KHABML
COC(=O)c1ccccc1NC(=O)C([O-])=CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000102978449	555187012	/nfs/dbraw/zinc/18/70/12/555187012.db2.gz	HLWSVCPTGYDDBK-NRFANRHFSA-N	-2	1	513.502	3.974	40	0		KHABML
COC(=O)c1ccccc1NC(=O)C([O-])=CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000102978453	555186986	/nfs/dbraw/zinc/18/69/86/555186986.db2.gz	HLWSVCPTGYDDBK-OAQYLSRUSA-N	-2	1	513.502	3.974	40	0		KHABML
O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000103622494	1066885886	/nfs/dbraw/zinc/88/58/86/1066885886.db2.gz	IAQDKWHOBLPWGZ-UHFFFAOYSA-N	-3	1	526.548	3.838	40	0		KHABML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)n1	ZINC000104805950	571386359	/nfs/dbraw/zinc/38/63/59/571386359.db2.gz	ZPTIKYVESTYDNJ-UHFFFAOYSA-N	-2	1	520.592	3.906	40	0		KHABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1C(=O)N1CCC(C)CC1	ZINC000112256583	571437565	/nfs/dbraw/zinc/43/75/65/571437565.db2.gz	NUSXMPRSIVXZDX-UHFFFAOYSA-N	-2	1	550.684	3.625	40	0		KHABML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)cc2)n1	ZINC000139691810	571453514	/nfs/dbraw/zinc/45/35/14/571453514.db2.gz	ADWHKBXBAAWJJU-UHFFFAOYSA-N	-2	1	537.623	3.947	40	0		KHABML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)cc2)n1	ZINC000140087043	571455024	/nfs/dbraw/zinc/45/50/24/571455024.db2.gz	YUEXYFNPOFJGGY-UHFFFAOYSA-N	-2	1	523.596	3.639	40	0		KHABML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)cc2)cc1	ZINC000140109214	571455160	/nfs/dbraw/zinc/45/51/60/571455160.db2.gz	SNZBEVVNQFVENP-UHFFFAOYSA-N	-2	1	537.623	3.947	40	0		KHABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1C(=O)N1CCCCCC1	ZINC000140140841	571455449	/nfs/dbraw/zinc/45/54/49/571455449.db2.gz	DULBLTBYGSZEBK-UHFFFAOYSA-N	-2	1	544.655	3.708	40	0		KHABML
O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)[O-])c4cccnc4c3O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	ZINC000169332505	562859178	/nfs/dbraw/zinc/85/91/78/562859178.db2.gz	NNHYHQPZMITHQP-AATRIKPKSA-N	-5	1	872.846	3.856	40	0		KHABML
O=C(Nc1ccc(/C=C\c2ccc(NC(=O)c3cc(S(=O)(=O)[O-])c4cccnc4c3O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	ZINC000195767094	1066501954	/nfs/dbraw/zinc/50/19/54/1066501954.db2.gz	NNHYHQPZMITHQP-WAYWQWQTSA-N	-5	1	872.846	3.856	40	0		KHABML
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1S(=O)(=O)[N-]c1ccccc1	ZINC000215904474	571587141	/nfs/dbraw/zinc/58/71/41/571587141.db2.gz	YCYDRZJVRNFRIK-UHFFFAOYSA-N	-2	1	523.596	3.639	40	0		KHABML
Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1C	ZINC000215906217	571587181	/nfs/dbraw/zinc/58/71/81/571587181.db2.gz	VQZGTDANIRMDKB-UHFFFAOYSA-N	-2	1	537.623	3.947	40	0		KHABML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccccc4)c3)cc2)n1	ZINC000215949666	571589028	/nfs/dbraw/zinc/58/90/28/571589028.db2.gz	MXPNOBWSAGGFIM-UHFFFAOYSA-N	-2	1	523.596	3.639	40	0		KHABML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c([N-]S(=O)(=O)c4ccccc4)c3)cc2)n1	ZINC000215956977	571589372	/nfs/dbraw/zinc/58/93/72/571589372.db2.gz	DRBLOQPXNGDQNR-UHFFFAOYSA-N	-2	1	537.623	3.947	40	0		KHABML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)c(C)c3)cc2)n1	ZINC000215985433	571590557	/nfs/dbraw/zinc/59/05/57/571590557.db2.gz	PRQRPWLSBDEUQK-UHFFFAOYSA-N	-2	1	537.623	3.947	40	0		KHABML
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000215992232	571591082	/nfs/dbraw/zinc/59/10/82/571591082.db2.gz	GPYREPPAIZGRTA-UHFFFAOYSA-N	-2	1	523.596	3.639	40	0		KHABML
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl	ZINC000215994934	571591047	/nfs/dbraw/zinc/59/10/47/571591047.db2.gz	FOJFTEJEXCGJHM-UHFFFAOYSA-N	-2	1	544.014	3.984	40	0		KHABML
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2C)c1	ZINC000215997050	571591365	/nfs/dbraw/zinc/59/13/65/571591365.db2.gz	PFJDXTVIJFAXHR-UHFFFAOYSA-N	-2	1	537.623	3.947	40	0		KHABML
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000216430143	571596162	/nfs/dbraw/zinc/59/61/62/571596162.db2.gz	FGWQUYNAMKMZKH-UHFFFAOYSA-N	-2	1	523.596	3.639	40	0		KHABML
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1[C@@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000221965657	571604622	/nfs/dbraw/zinc/60/46/22/571604622.db2.gz	GITWQMAQKZXVPJ-YIIWZEITSA-N	-2	1	598.641	3.720	40	0		KHABML
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1[C@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000221965779	571604528	/nfs/dbraw/zinc/60/45/28/571604528.db2.gz	GITWQMAQKZXVPJ-DIIXFEDBSA-N	-2	1	598.641	3.720	40	0		KHABML
CCc1nnc(S/C(=C\c2cc(I)cc(I)c2[O-])C(=O)[O-])o1	ZINC000408631207	572287144	/nfs/dbraw/zinc/28/71/44/572287144.db2.gz	GCRTVMCUDHQZMR-WTKPLQERSA-N	-2	1	544.108	3.765	40	0		KHABML
COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)C(=O)[O-])n2)c1	ZINC000408631806	572288052	/nfs/dbraw/zinc/28/80/52/572288052.db2.gz	GNPFNZCNEVWWSZ-FMQZQXMHSA-N	-2	1	613.386	3.783	40	0		KHABML
CCCc1nc(SC(=Cc2cc(I)cc(I)c2[O-])C(=O)[O-])n[nH]1	ZINC000408633148	572289878	/nfs/dbraw/zinc/28/98/78/572289878.db2.gz	WKYGIDOGUABFBC-YHYXMXQVSA-N	-2	1	557.151	3.890	40	0		KHABML
COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C(=O)[O-])n2)c1	ZINC000408633181	572289836	/nfs/dbraw/zinc/28/98/36/572289836.db2.gz	MBVWLCCWGYSHCI-UBKPWBPPSA-N	-2	1	536.360	3.933	40	0		KHABML
Cc1nnc(S/C(=C\c2cc(I)cc(I)c2[O-])C(=O)[O-])o1	ZINC000408633454	572290228	/nfs/dbraw/zinc/29/02/28/572290228.db2.gz	YPIDGKXYFNBYNO-OQFOIZHKSA-N	-2	1	530.081	3.511	40	0		KHABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1C(=O)N1CCCCCC1	ZINC000408693464	1066544458	/nfs/dbraw/zinc/54/44/58/1066544458.db2.gz	VQEQIYACWJVJFS-UHFFFAOYSA-N	-2	1	550.684	3.770	40	0		KHABML
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1C(=O)N1CCCC1	ZINC000408714885	1066553306	/nfs/dbraw/zinc/55/33/06/1066553306.db2.gz	RTIBIRXDJNVSJH-UHFFFAOYSA-N	-2	1	538.698	3.703	40	0		KHABML
O=C([O-])c1ccc(COc2c(I)cc(C=C3NC(=S)[N-]C3=O)cc2I)cc1	ZINC000409002836	1066248993	/nfs/dbraw/zinc/24/89/93/1066248993.db2.gz	WQWSCCGIRHDZNI-VGOFMYFVSA-N	-2	1	606.179	3.518	40	0		KHABML