smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2ccccc2)cc1	ZINC000575426065	530690129	/nfs/dbraw/zinc/69/01/29/530690129.db2.gz	LSUULOWOTQLJSS-HOTGVXAUSA-N	0	0	382.463	0.622	40	10		GCCBRN
Cn1c2cc(NC=C3C(=O)N(C)C(=O)N(C)C3=O)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408530058	231051630	/nfs/dbraw/zinc/05/16/30/231051630.db2.gz	KXMMLPXSCQYGCH-UHFFFAOYSA-N	0	0	388.340	0.131	40	10		GCCBRN
CN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)NC1=S	ZINC000409243919	530039736	/nfs/dbraw/zinc/03/97/36/530039736.db2.gz	YYPFKVWNZBFDDD-GXDHUFHOSA-N	0	0	389.433	0.181	40	10		GCCBRN
C[C@@H]1CC=C[C@@]2(O[C@H]3CC(=O)O[C@H]3[C@]3(O)C(=O)c4ccccc4C(=O)[C@@]32O)O1	ZINC000005515784	204137685	/nfs/dbraw/zinc/13/76/85/204137685.db2.gz	JKAIEKBRNSNOJC-AENSEXJCSA-N	0	0	386.356	0.303	40	10		GCCBRN
CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O	ZINC000104123328	570298045	/nfs/dbraw/zinc/29/80/45/570298045.db2.gz	WZWZVYXILFCLLI-IUTYPILCSA-N	0	0	398.466	0.943	40	10		GCCBRN
O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	ZINC000033585255	209181671	/nfs/dbraw/zinc/18/16/71/209181671.db2.gz	IAGXHNYRCPLJRS-VKRGWIQLSA-N	0	0	386.476	0.784	40	10		GCCBRN
C[C@@H]1CC=C[C@@]2(O[C@H]3CC(=O)O[C@@H]3[C@]3(O)C(=O)c4ccccc4C(=O)[C@@]32O)O1	ZINC000005515783	204137680	/nfs/dbraw/zinc/13/76/80/204137680.db2.gz	JKAIEKBRNSNOJC-BGGWCOFLSA-N	0	0	386.356	0.303	40	10		GCCBRN
O=C(c1cccnc1)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514289510	560032484	/nfs/dbraw/zinc/03/24/84/560032484.db2.gz	MXYNAOOWISQNKZ-RBUKOAKNSA-N	0	0	394.475	0.933	40	10	biogenic,in-vitro	GCCBRN
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccccc2)cc1	ZINC000575426066	530690070	/nfs/dbraw/zinc/69/00/70/530690070.db2.gz	LSUULOWOTQLJSS-HZPDHXFCSA-N	0	0	382.463	0.622	40	10		GCCBRN
O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000033545561	209182291	/nfs/dbraw/zinc/18/22/91/209182291.db2.gz	WZVLYGXINJLOPA-CAXXOGMASA-N	0	0	384.460	0.908	40	10		GCCBRN
CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O	ZINC000104123316	205650681	/nfs/dbraw/zinc/65/06/81/205650681.db2.gz	WZWZVYXILFCLLI-LTDXQCTPSA-N	0	0	398.466	0.943	40	10		GCCBRN
O=C(c1cccnc1)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514289511	560032368	/nfs/dbraw/zinc/03/23/68/560032368.db2.gz	MXYNAOOWISQNKZ-RTBURBONSA-N	0	0	394.475	0.933	40	10	biogenic,in-vitro	GCCBRN
COc1ccc(N2CCN(CC(=O)Nc3c(C)n[nH]c3C)[C@H](C(N)=O)C2)cc1	ZINC000257209319	206160215	/nfs/dbraw/zinc/16/02/15/206160215.db2.gz	BPXCOZNPLSVXCO-INIZCTEOSA-N	0	0	386.456	0.650	40	10		GCCBRN
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC(N)=O	ZINC000408963736	528256801	/nfs/dbraw/zinc/25/68/01/528256801.db2.gz	OVHSFRPEIMVSTH-UHFFFAOYSA-N	0	0	377.422	0.548	40	10		GCCBRN
C[C@@H]1CC=C[C@@]2(O[C@@H]3CC(=O)O[C@@H]3[C@]3(O)C(=O)c4ccccc4C(=O)[C@@]32O)O1	ZINC000003843062	211617557	/nfs/dbraw/zinc/61/75/57/211617557.db2.gz	JKAIEKBRNSNOJC-QHMKFWNSSA-N	0	0	386.356	0.303	40	10		GCCBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)OC(C)C	ZINC000408602403	533717177	/nfs/dbraw/zinc/71/71/77/533717177.db2.gz	NHYNDNRMNRVDOJ-UHFFFAOYSA-N	0	0	378.406	0.940	40	10		GCCBRN
O=C1NC(=S)NC(=O)C1=CNN1C(=O)c2ccc3c4c(ccc(c42)C1=O)CC3	ZINC000003045263	570531154	/nfs/dbraw/zinc/53/11/54/570531154.db2.gz	GMXBEMFGUYMBRQ-UHFFFAOYSA-N	0	0	392.396	0.454	40	10		GCCBRN
O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	ZINC000033545562	530267500	/nfs/dbraw/zinc/26/75/00/530267500.db2.gz	WZVLYGXINJLOPA-VKRGWIQLSA-N	0	0	384.460	0.908	40	10		GCCBRN
COc1cc(/C=C2\SC(N3CCOCC3)=NC2=O)ccc1OCC(N)=O	ZINC000009188840	204302152	/nfs/dbraw/zinc/30/21/52/204302152.db2.gz	JRXVOOHCDNSBLM-ZROIWOOFSA-N	0	0	377.422	0.862	40	10		GCCBRN
NC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br	ZINC000409219886	534338482	/nfs/dbraw/zinc/33/84/82/534338482.db2.gz	WGGMDBYKODMSPD-UHFFFAOYSA-N	0	0	384.211	0.228	40	10		GCCBRN
CC1=NN(c2ccc(Br)cc2C)C(=O)C1=CNC(CO)(CO)CO	ZINC000408536932	528145985	/nfs/dbraw/zinc/14/59/85/528145985.db2.gz	YHYHYVFNRHCSIC-MLPAPPSSSA-N	0	0	398.257	0.669	40	10		GCCBRN
COc1ccc(N2CCN(CC(=O)Nc3cn(C)nc3C)[C@H](C(N)=O)C2)cc1	ZINC000257330085	222777751	/nfs/dbraw/zinc/77/77/51/222777751.db2.gz	XMSHIILOWMSCBN-KRWDZBQOSA-N	0	0	386.456	0.352	40	10		GCCBRN
COc1ccc(N2CCN(CC(=O)Nc3cn(C)nc3C)[C@@H](C(N)=O)C2)cc1	ZINC000257330086	570782473	/nfs/dbraw/zinc/78/24/73/570782473.db2.gz	XMSHIILOWMSCBN-QGZVFWFLSA-N	0	0	386.456	0.352	40	10		GCCBRN
CC(=O)NN1C(=O)/C(=C2\SC(=S)N(NC(C)=O)C2=O)SC1=S	ZINC000008870054	221063147	/nfs/dbraw/zinc/06/31/47/221063147.db2.gz	OFSJWETYUDSFHQ-AATRIKPKSA-N	0	0	376.466	0.021	40	10		GCCBRN
COc1ccc(N2CCN(C(=O)CN3CCc4nc(C)[nH]c(=O)c4C3)CC2)cc1	ZINC000012113717	570609772	/nfs/dbraw/zinc/60/97/72/570609772.db2.gz	RNTUROHIBYFDPC-UHFFFAOYSA-N	0	0	397.479	0.794	40	10		GCCBRN
COc1ccc(N2CCN(CC(=O)Nc3cnn(C)c3C)[C@H](C(N)=O)C2)cc1	ZINC000257300828	209071160	/nfs/dbraw/zinc/07/11/60/209071160.db2.gz	RVVULGANAJRSKZ-KRWDZBQOSA-N	0	0	386.456	0.352	40	10		GCCBRN
NC(=O)COc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O	ZINC000409222968	534337042	/nfs/dbraw/zinc/33/70/42/534337042.db2.gz	FSRBKPNXUUSABL-UHFFFAOYSA-N	0	0	384.211	0.228	40	10		GCCBRN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3	ZINC000005734148	560202719	/nfs/dbraw/zinc/20/27/19/560202719.db2.gz	QHGFPRZWWKUHKF-OAQYLSRUSA-N	0	0	398.367	0.663	40	10	in-vitro	GCCBRN
CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O	ZINC000104123324	570298062	/nfs/dbraw/zinc/29/80/62/570298062.db2.gz	WZWZVYXILFCLLI-PFANNTFUSA-N	0	0	398.466	0.943	40	10		GCCBRN
C[C@H]1CC=C[C@@]2(O[C@H]3CC(=O)O[C@@H]3[C@]3(O)C(=O)c4ccccc4C(=O)[C@@]32O)O1	ZINC000005533353	570444607	/nfs/dbraw/zinc/44/46/07/570444607.db2.gz	JKAIEKBRNSNOJC-LQBMCUSCSA-N	0	0	386.356	0.303	40	10		GCCBRN
C[C@H]1CC=C[C@@]2(O[C@H]3CC(=O)O[C@H]3[C@]3(O)C(=O)c4ccccc4C(=O)[C@@]32O)O1	ZINC000005533356	570444723	/nfs/dbraw/zinc/44/47/23/570444723.db2.gz	JKAIEKBRNSNOJC-AYVUCWBKSA-N	0	0	386.356	0.303	40	10		GCCBRN
Cn1cnnc1Sc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]	ZINC000059488519	570658662	/nfs/dbraw/zinc/65/86/62/570658662.db2.gz	AFZWUKLCQNGKNZ-UHFFFAOYSA-N	0	0	390.406	0.789	40	10		GCCBRN
CC(C)C(=O)N1C[C@@H]2COCCN2C2(CN(Cc3ccc(O)c(O)c3)C2)C1	ZINC000604382002	570353034	/nfs/dbraw/zinc/35/30/34/570353034.db2.gz	YJOAWBBANZQGOZ-MRXNPFEDSA-N	0	0	375.469	0.851	40	10	biogenic,in-vitro	GCCBRN
Cn1cnnc1Sc1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=S)NC1=O	ZINC000059488634	570658706	/nfs/dbraw/zinc/65/87/06/570658706.db2.gz	LQAZGHRJOJYOQY-UHFFFAOYSA-N	0	0	390.406	0.789	40	10		GCCBRN
COc1ccc(N2CCN(CC(=O)Nc3c(C)n[nH]c3C)[C@@H](C(N)=O)C2)cc1	ZINC000257209320	570761088	/nfs/dbraw/zinc/76/10/88/570761088.db2.gz	BPXCOZNPLSVXCO-MRXNPFEDSA-N	0	0	386.456	0.650	40	10		GCCBRN
CN1C(=O)[N-]C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CC[NH+](C)CC2)C1=O	ZINC000408528277	529777349	/nfs/dbraw/zinc/77/73/49/529777349.db2.gz	FQWVRHOPYHCEJI-MDZDMXLPSA-N	0	0	399.411	0.024	40	10		GCCBRN
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(Br)cc1OCC(N)=O	ZINC000002748130	530558726	/nfs/dbraw/zinc/55/87/26/530558726.db2.gz	BSXAPKHLZQYKBY-UHFFFAOYSA-N	0	0	398.169	0.071	40	10		GCCBRN
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2ccccc2)cc1	ZINC000575426064	530690314	/nfs/dbraw/zinc/69/03/14/530690314.db2.gz	LSUULOWOTQLJSS-CVEARBPZSA-N	0	0	382.463	0.622	40	10		GCCBRN
NC(=O)C(=CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)C(N)=O	ZINC000001637352	206387928	/nfs/dbraw/zinc/38/79/28/206387928.db2.gz	OOTRZDSJWSMFHL-BJMVGYQFSA-N	0	0	378.391	0.651	40	10		GCCBRN
CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCC(=O)OC	ZINC000408915515	528197634	/nfs/dbraw/zinc/19/76/34/528197634.db2.gz	WUQNACYXHRMKIX-YRNVUSSQSA-N	0	0	378.406	0.894	40	10		GCCBRN
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1	ZINC000059250394	530509863	/nfs/dbraw/zinc/50/98/63/530509863.db2.gz	NWAJWBAVAFPTDG-UHFFFAOYSA-N	0	0	386.227	0.793	40	10		GCCBRN
O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@H]1CCS(=O)(=O)C1	ZINC000033585256	212111552	/nfs/dbraw/zinc/11/15/52/212111552.db2.gz	IAGXHNYRCPLJRS-CAXXOGMASA-N	0	0	386.476	0.784	40	10		GCCBRN
NC(=O)C(=CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S)C(N)=O	ZINC000008665204	221048360	/nfs/dbraw/zinc/04/83/60/221048360.db2.gz	OOTRZDSJWSMFHL-YHYXMXQVSA-N	0	0	378.391	0.651	40	10		GCCBRN
COc1c(OC(C)=O)ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1[N+](=O)[O-]	ZINC000408718319	533447693	/nfs/dbraw/zinc/44/76/93/533447693.db2.gz	RSRFUWAKURVYKB-UHFFFAOYSA-N	0	0	377.309	0.963	40	10		GCCBRN
COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCC(N)=O	ZINC000033398383	570645736	/nfs/dbraw/zinc/64/57/36/570645736.db2.gz	XOHJHLXXFBAQIE-NTUHNPAUSA-N	0	0	399.359	0.814	40	10		GCCBRN
COc1ccc(N2CCN(CC(=O)Nc3cnn(C)c3C)[C@@H](C(N)=O)C2)cc1	ZINC000257300829	570777752	/nfs/dbraw/zinc/77/77/52/570777752.db2.gz	RVVULGANAJRSKZ-QGZVFWFLSA-N	0	0	386.456	0.352	40	10		GCCBRN
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)NC1=S	ZINC000408915548	530039634	/nfs/dbraw/zinc/03/96/34/530039634.db2.gz	XOMCBFJFZBMGEW-DHZHZOJOSA-N	0	0	376.394	0.688	40	10		GCCBRN
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccccc2)cc1	ZINC000575426067	530690356	/nfs/dbraw/zinc/69/03/56/530690356.db2.gz	LSUULOWOTQLJSS-JKSUJKDBSA-N	0	0	382.463	0.622	40	10		GCCBRN
COC(=O)CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	ZINC000408548395	533501387	/nfs/dbraw/zinc/50/13/87/533501387.db2.gz	HPRNZQGDFILVPL-XYOKQWHBSA-N	0	0	390.352	0.497	40	10		GCCBRN
CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O	ZINC000104123321	570298071	/nfs/dbraw/zinc/29/80/71/570298071.db2.gz	WZWZVYXILFCLLI-DXNFXHBHSA-N	0	0	398.466	0.943	40	10		GCCBRN