smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cccc(S(=O)(=O)N(CCCC(=O)[O-])[C@H]2CCS(=O)(=O)C2)c1	ZINC000575424121	530688511	/nfs/dbraw/zinc/68/85/11/530688511.db2.gz	SAMNKRHXWGDGAS-ZDUSSCGKSA-N	-1	0	386.451	0.601	40	30		GCEBRM
C=C[C@]1(C)C[C@@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)[O-])[C@H](O)[C@@H]1C(=C)CO	ZINC000035271750	209181588	/nfs/dbraw/zinc/18/15/88/209181588.db2.gz	IMMCRIJMXKHWHH-XILPYWAXSA-N	-1	0	396.436	0.186	40	30	biogenic,in-vitro	GCEBRM
Cc1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101312036	525219018	/nfs/dbraw/zinc/21/90/18/525219018.db2.gz	TUYSECQAIQBFJR-AHIOURIWSA-N	-1	0	398.462	0.698	40	30		GCEBRM
C=C[C@@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)[O-])[C@H](O)[C@@H]1C(=C)CO	ZINC000035271742	203787950	/nfs/dbraw/zinc/78/79/50/203787950.db2.gz	IMMCRIJMXKHWHH-VRCAPQLRSA-N	-1	0	396.436	0.186	40	30	biogenic,in-vitro	GCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	ZINC000101310871	527613693	/nfs/dbraw/zinc/61/36/93/527613693.db2.gz	NEKHEDNFGWJMRP-CLPFFNAISA-N	-1	0	384.435	0.389	40	30		GCEBRM
COc1cc(C=NNC(=N)c2nc3ccccc3[n+]([O-])c2N)cc([N+](=O)[O-])c1[O-]	ZINC000016195093	570917191	/nfs/dbraw/zinc/91/71/91/570917191.db2.gz	KONUIUUZFMKKLS-DNTJNYDQSA-N	-1	0	397.351	0.812	40	30		GCEBRM
COc1nc(N=NCc2cccc([N+](=O)[O-])c2[O-])nc(N2CCOCC2)n1	ZINC000408718223	231104750	/nfs/dbraw/zinc/10/47/50/231104750.db2.gz	CKVRGXUBQCZOHK-CXUHLZMHSA-N	-1	0	375.345	0.777	40	30		GCEBRM
COC(=O)c1cc(S(=O)([O-])=NC(=O)Nc2nc(C)nc(OC)n2)cs1	ZINC000026893053	530152969	/nfs/dbraw/zinc/15/29/69/530152969.db2.gz	XGLGLSIMNJCEAY-UHFFFAOYSA-N	-1	0	387.399	0.752	40	30		GCEBRM
N#Cc1ccc(S(=O)(=O)N2CCO[C@@H](C(=O)[O-])C2)cc1Br	ZINC000573682825	530525241	/nfs/dbraw/zinc/52/52/41/530525241.db2.gz	BYZLUWDBAXYEFQ-LLVKDONJSA-N	-1	0	375.200	0.795	40	30		GCEBRM
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)[O-])cc1	ZINC000001689725	209337574	/nfs/dbraw/zinc/33/75/74/209337574.db2.gz	DGLJGZXRIMUUSW-UHFFFAOYSA-N	-1	0	381.428	0.144	40	30		GCEBRM
C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N/[O-])c1nonc1N	ZINC000016609565	570928801	/nfs/dbraw/zinc/92/88/01/570928801.db2.gz	IEFSLPWYXUQXQG-JPPOUJTBSA-N	-1	0	392.332	0.815	40	30		GCEBRM
C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N/[O-])c1nonc1N	ZINC000016609567	570928849	/nfs/dbraw/zinc/92/88/49/570928849.db2.gz	IEFSLPWYXUQXQG-VYFBNZFESA-N	-1	0	392.332	0.815	40	30		GCEBRM
CN(C)S(=O)([O-])=C1C=CC(=NC(=O)CN2c3ccccc3C(=O)C2=O)C=C1	ZINC000409416002	231204719	/nfs/dbraw/zinc/20/47/19/231204719.db2.gz	NMIXZPMVNXCVTF-UHFFFAOYSA-N	-1	0	387.417	0.716	40	30		GCEBRM
N#Cc1cccc(S(=O)(=O)N(CCCC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)c1	ZINC000575424118	530688882	/nfs/dbraw/zinc/68/88/82/530688882.db2.gz	SAMNKRHXWGDGAS-CYBMUJFWSA-N	-1	0	386.451	0.601	40	30		GCEBRM
Cc1cccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312387	524531467	/nfs/dbraw/zinc/53/14/67/524531467.db2.gz	FJXLFEHVGZSKPN-MSPKJWORSA-N	-1	0	398.462	0.698	40	30		GCEBRM
Cc1cccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312388	524532304	/nfs/dbraw/zinc/53/23/04/524532304.db2.gz	FJXLFEHVGZSKPN-NOTNZGAASA-N	-1	0	398.462	0.698	40	30		GCEBRM
Cc1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101312035	525218739	/nfs/dbraw/zinc/21/87/39/525218739.db2.gz	TUYSECQAIQBFJR-OCWZUINPSA-N	-1	0	398.462	0.698	40	30		GCEBRM
COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)NC(=S)NC([O-])=C1C#N	ZINC000001588185	570265291	/nfs/dbraw/zinc/26/52/91/570265291.db2.gz	GGNYRTMCUTUIKT-BONVTDFDSA-N	-1	0	376.350	0.223	40	30		GCEBRM
Nc1ncnc2c1c(C#CC[N-]C(=O)C(F)(F)F)cn2[C@@H]1CC[C@@H](CO)O1	ZINC000197223896	1196966902	/nfs/dbraw/zinc/96/69/02/1196966902.db2.gz	WUXCPWCITSUNMX-QWRGUYRKSA-N	-1	0	383.330	0.713	40	30		GCEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000101317987	526441176	/nfs/dbraw/zinc/44/11/76/526441176.db2.gz	ZFWYSPSSMZZVEA-NPIBRGRTSA-N	-1	0	379.419	0.930	40	30		GCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	ZINC000101310870	527613839	/nfs/dbraw/zinc/61/38/39/527613839.db2.gz	NEKHEDNFGWJMRP-VBMPLNBNSA-N	-1	0	384.435	0.389	40	30		GCEBRM
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)[O-])[C@@H](O)[C@@H]1C(=C)CO	ZINC000252463611	560041217	/nfs/dbraw/zinc/04/12/17/560041217.db2.gz	IMMCRIJMXKHWHH-SPABQMGBSA-N	-1	0	396.436	0.186	40	30	biogenic,in-vitro	GCEBRM
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)[O-])[C@H](O)[C@@H]1C(=C)CO	ZINC000035271744	209603781	/nfs/dbraw/zinc/60/37/81/209603781.db2.gz	IMMCRIJMXKHWHH-KAPKYQHQSA-N	-1	0	396.436	0.186	40	30	biogenic,in-vitro	GCEBRM
COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)NC(=S)NC([O-])=C1C#N	ZINC000001588184	203914648	/nfs/dbraw/zinc/91/46/48/203914648.db2.gz	GGNYRTMCUTUIKT-ZUZCIYMTSA-N	-1	0	376.350	0.223	40	30		GCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	ZINC000101310866	527614237	/nfs/dbraw/zinc/61/42/37/527614237.db2.gz	NEKHEDNFGWJMRP-RNZSINEYSA-N	-1	0	384.435	0.389	40	30		GCEBRM
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)[O-])[C@@H](O)[C@H]1C(=C)CO	ZINC000252463610	560041215	/nfs/dbraw/zinc/04/12/15/560041215.db2.gz	IMMCRIJMXKHWHH-KOVNWGBHSA-N	-1	0	396.436	0.186	40	30	biogenic,in-vitro	GCEBRM
Nc1ncnc2c1c(C#CC[N-]C(=O)C(F)(F)F)cn2[C@H]1CC[C@H](CO)O1	ZINC000197223885	1196966887	/nfs/dbraw/zinc/96/68/87/1196966887.db2.gz	WUXCPWCITSUNMX-GHMZBOCLSA-N	-1	0	383.330	0.713	40	30		GCEBRM
COc1nc(N=NCc2cc([N+](=O)[O-])ccc2[O-])nc(N2CCOCC2)n1	ZINC000408718556	231104845	/nfs/dbraw/zinc/10/48/45/231104845.db2.gz	YBLFFVAQCZYMIW-CXUHLZMHSA-N	-1	0	375.345	0.777	40	30		GCEBRM
CCOc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)ccc1OCC(=O)N(C)C	ZINC000102976757	520644621	/nfs/dbraw/zinc/64/46/21/520644621.db2.gz	CXJQYMJVQFFPQR-GIJQJNRQSA-N	-1	0	391.453	0.983	40	30		GCEBRM
O=C(COc1ccc(Cl)cc1Cl)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000100253578	526955787	/nfs/dbraw/zinc/95/57/87/526955787.db2.gz	KYRDTQYXTFNURV-VIFPVBQESA-N	-1	0	398.176	0.846	40	30		GCEBRM
Cc1c2cccc(O)c2c(O)c2c1C[C@H]1CC(=O)C(C(N)=O)=C([O-])[C@@]1(O)C2=O	ZINC000004879692	204085954	/nfs/dbraw/zinc/08/59/54/204085954.db2.gz	UEDQTQIXNDMDID-FHZGZLOMSA-N	-1	0	383.356	0.916	40	30	in-vitro	GCEBRM
Cc1cccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312391	524532119	/nfs/dbraw/zinc/53/21/19/524532119.db2.gz	FJXLFEHVGZSKPN-AHIOURIWSA-N	-1	0	398.462	0.698	40	30		GCEBRM
O=C(COc1ccc(Cl)cc1Cl)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000095696874	526955514	/nfs/dbraw/zinc/95/55/14/526955514.db2.gz	KYRDTQYXTFNURV-SECBINFHSA-N	-1	0	398.176	0.846	40	30		GCEBRM
Cc1cccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312390	524531892	/nfs/dbraw/zinc/53/18/92/524531892.db2.gz	FJXLFEHVGZSKPN-OCWZUINPSA-N	-1	0	398.462	0.698	40	30		GCEBRM
C=C[C@@]1(C)C[C@@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)[O-])[C@H](O)[C@@H]1C(=C)CO	ZINC000035271747	206257105	/nfs/dbraw/zinc/25/71/05/206257105.db2.gz	IMMCRIJMXKHWHH-QJUXXTNESA-N	-1	0	396.436	0.186	40	30	biogenic,in-vitro	GCEBRM
COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)NC(=S)NC([O-])=C1C#N	ZINC000001588187	206386931	/nfs/dbraw/zinc/38/69/31/206386931.db2.gz	GGNYRTMCUTUIKT-BMIGLBTASA-N	-1	0	376.350	0.223	40	30		GCEBRM
COc1cc(C=NNC(N)=N[N+](=O)[O-])c(Br)cc1OCC(=O)[O-]	ZINC000408980738	533481794	/nfs/dbraw/zinc/48/17/94/533481794.db2.gz	XAAYZTSYIYWKQY-LNKIKWGQSA-N	-1	0	390.150	0.561	40	30		GCEBRM
Cc1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101312032	525220103	/nfs/dbraw/zinc/22/01/03/525220103.db2.gz	TUYSECQAIQBFJR-MSPKJWORSA-N	-1	0	398.462	0.698	40	30		GCEBRM
Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1CC(=O)C(C(N)=O)=C([O-])[C@@]1(O)C2=O	ZINC000004879690	570414715	/nfs/dbraw/zinc/41/47/15/570414715.db2.gz	UEDQTQIXNDMDID-SQFXPLBJSA-N	-1	0	383.356	0.916	40	30		GCEBRM
O=S(=O)(c1ccc2ccccc2c1)C1=S(=O)([O-])OCCOS1(=O)=O	ZINC000104127410	530249613	/nfs/dbraw/zinc/24/96/13/530249613.db2.gz	WDGRIAJXPPRHHU-UHFFFAOYSA-N	-1	0	391.424	0.767	40	30		GCEBRM
COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)NC(=S)NC([O-])=C1C#N	ZINC000001588186	212250472	/nfs/dbraw/zinc/25/04/72/212250472.db2.gz	GGNYRTMCUTUIKT-MEBBXXQBSA-N	-1	0	376.350	0.223	40	30		GCEBRM
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2C(=O)CCC(=O)[O-])cc1	ZINC000015676178	221338851	/nfs/dbraw/zinc/33/88/51/221338851.db2.gz	YUCUZQBSWSFPLJ-INIZCTEOSA-N	-1	0	381.392	0.716	40	30	biogenic,in-vitro	GCEBRM
Cc1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101312034	525218731	/nfs/dbraw/zinc/21/87/31/525218731.db2.gz	TUYSECQAIQBFJR-NOTNZGAASA-N	-1	0	398.462	0.698	40	30		GCEBRM
O=S(=O)(c1cccc2ccccc21)C1=S(=O)([O-])OCCOS1(=O)=O	ZINC000104190142	530249608	/nfs/dbraw/zinc/24/96/08/530249608.db2.gz	NDLQVYVINXBHME-UHFFFAOYSA-N	-1	0	391.424	0.767	40	30		GCEBRM
N#Cc1ccc(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)cc1Br	ZINC000573682826	530525267	/nfs/dbraw/zinc/52/52/67/530525267.db2.gz	BYZLUWDBAXYEFQ-NSHDSACASA-N	-1	0	375.200	0.795	40	30		GCEBRM
COc1ccccc1CN=Nc1nnc(C)c(NNc2nnc(C)c(=O)[n-]2)n1	ZINC000027525818	524327020	/nfs/dbraw/zinc/32/70/20/524327020.db2.gz	WQMCAVIYHDUFEP-CAOOACKPSA-N	-1	0	382.388	0.860	40	30		GCEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000101317992	526441491	/nfs/dbraw/zinc/44/14/91/526441491.db2.gz	ZFWYSPSSMZZVEA-CRGFQLQKSA-N	-1	0	379.419	0.930	40	30		GCEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000101317989	526441603	/nfs/dbraw/zinc/44/16/03/526441603.db2.gz	ZFWYSPSSMZZVEA-RKNYDZFMSA-N	-1	0	379.419	0.930	40	30		GCEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000101317997	526441694	/nfs/dbraw/zinc/44/16/94/526441694.db2.gz	ZFWYSPSSMZZVEA-GASYZBDFSA-N	-1	0	379.419	0.930	40	30		GCEBRM
C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N\[O-])c1nonc1N	ZINC000105454458	570734770	/nfs/dbraw/zinc/73/47/70/570734770.db2.gz	IEFSLPWYXUQXQG-BXPGOBPSSA-N	-1	0	392.332	0.815	40	30		GCEBRM
C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N\[O-])c1nonc1N	ZINC000105454454	570734847	/nfs/dbraw/zinc/73/48/47/570734847.db2.gz	IEFSLPWYXUQXQG-SLPSSQAOSA-N	-1	0	392.332	0.815	40	30		GCEBRM
COC(=O)c1ccc(O)cc1S(=O)([O-])=NC(=O)Nc1nc(C)nc(OC)n1	ZINC000031518081	570950973	/nfs/dbraw/zinc/95/09/73/570950973.db2.gz	YDQFJWNPRLHOFT-UHFFFAOYSA-N	-1	0	397.369	0.396	40	30		GCEBRM
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)[O-])[C@H](O)[C@H]1C(=C)CO	ZINC000252463612	560041222	/nfs/dbraw/zinc/04/12/22/560041222.db2.gz	IMMCRIJMXKHWHH-XRLWNKCISA-N	-1	0	396.436	0.186	40	30	biogenic,in-vitro	GCEBRM
Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1CC(=O)C(C(N)=O)=C([O-])[C@]1(O)C2=O	ZINC000004879685	570414790	/nfs/dbraw/zinc/41/47/90/570414790.db2.gz	UEDQTQIXNDMDID-ZPWHCFADSA-N	-1	0	383.356	0.916	40	30		GCEBRM
CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	ZINC000059182408	570651301	/nfs/dbraw/zinc/65/13/01/570651301.db2.gz	QHLZOPRHGRVNRM-UKTHLTGXSA-N	-1	0	394.409	0.437	40	30		GCEBRM
Nc1ncnc2c1c(C#CC[N-]C(=O)C(F)(F)F)cn2[C@@H]1CC[C@H](CO)O1	ZINC000197223873	1196966780	/nfs/dbraw/zinc/96/67/80/1196966780.db2.gz	WUXCPWCITSUNMX-MNOVXSKESA-N	-1	0	383.330	0.713	40	30		GCEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	ZINC000101310868	527614007	/nfs/dbraw/zinc/61/40/07/527614007.db2.gz	NEKHEDNFGWJMRP-IYSAKQGKSA-N	-1	0	384.435	0.389	40	30		GCEBRM
Cc1c2cccc(O)c2c(O)c2c1C[C@H]1CC(=O)C(C(N)=O)=C([O-])[C@]1(O)C2=O	ZINC000004879687	570414740	/nfs/dbraw/zinc/41/47/40/570414740.db2.gz	UEDQTQIXNDMDID-FFVOIRBGSA-N	-1	0	383.356	0.916	40	30		GCEBRM
C=CCN1C(=O)C(=O)N(/N=C(\C)c2c([O-])c3ccccc3n(C)c2=O)/C1=N/N	ZINC000005370519	570435231	/nfs/dbraw/zinc/43/52/31/570435231.db2.gz	CVYFZRVMVZHFHD-CJAWYPNTSA-N	-1	0	382.380	0.055	40	30		GCEBRM