smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c([O-])c([N+](=O)[O-])c(=O)n(C)c1=O	ZINC000003128866	342730932	/nfs/dbraw/zinc/73/09/32/342730932.db2.gz	XMNHVEFLJGTPDJ-UHFFFAOYSA-N	-1	0	201.138	-1.318	10	30		BAEERM
[NH3+][C@@H](CNC(=O)C=CC(=O)[O-])C(=O)[O-]	ZINC000013516010	560218301	/nfs/dbraw/zinc/21/83/01/560218301.db2.gz	FYPSRFSOOLJBNE-QPHDTYRISA-N	-1	0	202.166	-1.004	10	30	in-vitro,metabolite	BAEERM
O=C([O-])[C@]1(O)C/C(=N\O)[C@@H](O)[C@H](O)C1	ZINC000013524971	187305511	/nfs/dbraw/zinc/30/55/11/187305511.db2.gz	WASIBXJFRXJWAR-GKQOBJDDSA-N	-1	0	205.166	-1.852	10	30	in-vivo	BAEERM
CC(C)[C@@H](C(=O)NO)C(=O)NCC(=O)[O-]	ZINC000013741615	167345386	/nfs/dbraw/zinc/34/53/86/167345386.db2.gz	ODLMYCBVSPRKFQ-ZCFIWIBFSA-N	-1	0	218.209	-1.035	10	30		BAEERM
N#CCNC(=O)CS(=O)(=O)CCC(=O)[O-]	ZINC000019424771	181042620	/nfs/dbraw/zinc/04/26/20/181042620.db2.gz	SONHVFPSGNITRG-UHFFFAOYSA-N	-1	0	234.233	-1.484	10	30		BAEERM
C[C@H](C(=O)[O-])S(=O)(=O)CC(=O)NCCC#N	ZINC000019481957	176584669	/nfs/dbraw/zinc/58/46/69/176584669.db2.gz	MRVIIXOKICGNRH-ZCFIWIBFSA-N	-1	0	248.260	-1.096	10	30		BAEERM
C#CC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000019503490	166109366	/nfs/dbraw/zinc/10/93/66/166109366.db2.gz	HKTMSHYVOYDARP-ZCFIWIBFSA-N	-1	0	233.245	-1.376	10	30		BAEERM
C#CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000019503492	166108603	/nfs/dbraw/zinc/10/86/03/166108603.db2.gz	HKTMSHYVOYDARP-LURJTMIESA-N	-1	0	233.245	-1.376	10	30		BAEERM
N#CCNC(=O)CS(=O)(=O)CC(=O)[O-]	ZINC000019506141	181042830	/nfs/dbraw/zinc/04/28/30/181042830.db2.gz	PKZPDWKPGCEHID-UHFFFAOYSA-N	-1	0	220.206	-1.874	10	30		BAEERM
N=NC(NCC(=O)[O-])NN1CCOCC1	ZINC000028244490	181184118	/nfs/dbraw/zinc/18/41/18/181184118.db2.gz	VJEHHCKZXVJBRH-UHFFFAOYSA-N	-1	0	217.229	-2.273	10	30		BAEERM
C#CC[C@@H]([NH3+])C(=O)N[C@H](CC#C)C(=O)[O-]	ZINC000029467848	188181006	/nfs/dbraw/zinc/18/10/06/188181006.db2.gz	QNXFWELSFAEUDM-HTQZYQBOSA-N	-1	0	208.217	-1.070	10	30		BAEERM
N#CCNC(=O)CN1N=C(C(=O)[O-])CCC1=O	ZINC000036771743	188112730	/nfs/dbraw/zinc/11/27/30/188112730.db2.gz	XIRGBQZTLYJPHH-UHFFFAOYSA-N	-1	0	238.203	-1.311	10	30		BAEERM
C#CCNC(=O)CN1N=C(C(=O)[O-])CCC1=O	ZINC000036771771	187253722	/nfs/dbraw/zinc/25/37/22/187253722.db2.gz	QRDOQFKPUFNDBE-UHFFFAOYSA-N	-1	0	237.215	-1.201	10	30		BAEERM
C#CC(=O)N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000037473489	166108173	/nfs/dbraw/zinc/10/81/73/166108173.db2.gz	ZKDINNIAXJEHDZ-SSDOTTSWSA-N	-1	0	245.256	-1.280	10	30		BAEERM
C#CC(=O)N(CC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000037473490	166108595	/nfs/dbraw/zinc/10/85/95/166108595.db2.gz	ZKDINNIAXJEHDZ-ZETCQYMHSA-N	-1	0	245.256	-1.280	10	30		BAEERM
C#CCN1CCN(S(=O)(=O)CC(=O)[O-])CC1	ZINC000037838419	188152965	/nfs/dbraw/zinc/15/29/65/188152965.db2.gz	NUIXVQFHMMNVMY-UHFFFAOYSA-N	-1	0	246.288	-1.348	10	30		BAEERM
O=C([O-])C[C@@H]1NC(=O)[C@@H](CS)NC1=O	ZINC000039098048	182480485	/nfs/dbraw/zinc/48/04/85/182480485.db2.gz	PKBBQBIFVUJIRY-IUYQGCFVSA-N	-1	0	218.234	-1.626	10	30		BAEERM
O=C([O-])C[C@H]1NC(=O)[C@H](CS)NC1=O	ZINC000039098050	182486379	/nfs/dbraw/zinc/48/63/79/182486379.db2.gz	PKBBQBIFVUJIRY-DMTCNVIQSA-N	-1	0	218.234	-1.626	10	30		BAEERM
[NH3+][C@@H](CS)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000040439560	571761382	/nfs/dbraw/zinc/76/13/82/571761382.db2.gz	TULNGKSILXCZQT-IMJSIDKUSA-N	-1	0	236.249	-1.712	10	30	endogenous,in-man	BAEERM
NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439641	571761840	/nfs/dbraw/zinc/76/18/40/571761840.db2.gz	TWXZVVXRRRRSLT-IMJSIDKUSA-N	-1	0	235.265	-2.312	10	30	endogenous,in-man	BAEERM
C#CCNC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000040520253	166177177	/nfs/dbraw/zinc/17/71/77/166177177.db2.gz	BLPDWHBRYIRPOI-RNFRBKRXSA-N	-1	0	212.205	-1.151	10	30		BAEERM
C#CCNC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000040520256	166177815	/nfs/dbraw/zinc/17/78/15/166177815.db2.gz	BLPDWHBRYIRPOI-NKWVEPMBSA-N	-1	0	212.205	-1.151	10	30		BAEERM
C#CCNC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000040520258	166177193	/nfs/dbraw/zinc/17/71/93/166177193.db2.gz	BLPDWHBRYIRPOI-RQJHMYQMSA-N	-1	0	212.205	-1.151	10	30		BAEERM
C#CCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000040520261	166178056	/nfs/dbraw/zinc/17/80/56/166178056.db2.gz	BLPDWHBRYIRPOI-BQBZGAKWSA-N	-1	0	212.205	-1.151	10	30		BAEERM
C#CCNC(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000040520274	166180652	/nfs/dbraw/zinc/18/06/52/166180652.db2.gz	MXZCSIMCUPDTRB-WDSKDSINSA-N	-1	0	200.194	-1.247	10	30		BAEERM
C#CCNC(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000040520276	166181165	/nfs/dbraw/zinc/18/11/65/166181165.db2.gz	MXZCSIMCUPDTRB-RITPCOANSA-N	-1	0	200.194	-1.247	10	30		BAEERM
C#CCNC(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000040520278	166179701	/nfs/dbraw/zinc/17/97/01/166179701.db2.gz	MXZCSIMCUPDTRB-NTSWFWBYSA-N	-1	0	200.194	-1.247	10	30		BAEERM
C#CCNC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000040520280	166180224	/nfs/dbraw/zinc/18/02/24/166180224.db2.gz	MXZCSIMCUPDTRB-PHDIDXHHSA-N	-1	0	200.194	-1.247	10	30		BAEERM
N#CCNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000040605494	181043061	/nfs/dbraw/zinc/04/30/61/181043061.db2.gz	QPCONKMHPJIPRB-UHFFFAOYSA-N	-1	0	230.205	-1.090	10	30		BAEERM
NC(N)=NC(=O)NCCOC[P@@](=O)([O-])O	ZINC000040893081	181323172	/nfs/dbraw/zinc/32/31/72/181323172.db2.gz	SBNCHLFQTRZRQQ-UHFFFAOYSA-N	-1	0	240.156	-1.879	10	30		BAEERM
[NH3+][C@@H](CS)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027052	571766190	/nfs/dbraw/zinc/76/61/90/571766190.db2.gz	TULNGKSILXCZQT-IUYQGCFVSA-N	-1	0	236.249	-1.712	10	30	endogenous,in-man	BAEERM
NC(=O)C[C@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027138	571766406	/nfs/dbraw/zinc/76/64/06/571766406.db2.gz	TWXZVVXRRRRSLT-IUYQGCFVSA-N	-1	0	235.265	-2.312	10	30	endogenous,in-man	BAEERM
[NH3+][C@H](CS)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027492	571767612	/nfs/dbraw/zinc/76/76/12/571767612.db2.gz	TULNGKSILXCZQT-DMTCNVIQSA-N	-1	0	236.249	-1.712	10	30	endogenous,in-man	BAEERM
[NH3+][C@H](CS)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027527	571768408	/nfs/dbraw/zinc/76/84/08/571768408.db2.gz	TULNGKSILXCZQT-QWWZWVQMSA-N	-1	0	236.249	-1.712	10	30	endogenous,in-man	BAEERM
NC(=O)C[C@@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027752	571769209	/nfs/dbraw/zinc/76/92/09/571769209.db2.gz	TWXZVVXRRRRSLT-DMTCNVIQSA-N	-1	0	235.265	-2.312	10	30	endogenous,in-man	BAEERM
NC(=O)C[C@@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027761	571768911	/nfs/dbraw/zinc/76/89/11/571768911.db2.gz	TWXZVVXRRRRSLT-QWWZWVQMSA-N	-1	0	235.265	-2.312	10	30	endogenous,in-man	BAEERM
N#Cc1nccnc1NCC(=O)NCC(=O)[O-]	ZINC000054376603	181174105	/nfs/dbraw/zinc/17/41/05/181174105.db2.gz	XGXDAHUSDPKXEJ-UHFFFAOYSA-N	-1	0	235.203	-1.039	10	30		BAEERM
C#CCNC(=O)CN1C(=O)CC[C@H]1C(=O)[O-]	ZINC000061447055	188012903	/nfs/dbraw/zinc/01/29/03/188012903.db2.gz	SXGYPBADEYDHQP-ZETCQYMHSA-N	-1	0	224.216	-1.189	10	30		BAEERM
C#CCNC(=O)CN1C(=O)CC[C@@H]1C(=O)[O-]	ZINC000061447058	188183556	/nfs/dbraw/zinc/18/35/56/188183556.db2.gz	SXGYPBADEYDHQP-SSDOTTSWSA-N	-1	0	224.216	-1.189	10	30		BAEERM
N#CCNC(=O)CN1C(=O)CC[C@H]1C(=O)[O-]	ZINC000061447218	181041973	/nfs/dbraw/zinc/04/19/73/181041973.db2.gz	IOEOZRGLNBMIIN-LURJTMIESA-N	-1	0	225.204	-1.298	10	30		BAEERM
N#CCNC(=O)CN1C(=O)CC[C@@H]1C(=O)[O-]	ZINC000061447221	181041887	/nfs/dbraw/zinc/04/18/87/181041887.db2.gz	IOEOZRGLNBMIIN-ZCFIWIBFSA-N	-1	0	225.204	-1.298	10	30		BAEERM
C=C(CN1CCN(C)C(=O)C1=O)C(=O)[O-]	ZINC000069907395	361004383	/nfs/dbraw/zinc/00/43/83/361004383.db2.gz	KYNQQYDUTAAQIQ-UHFFFAOYSA-N	-1	0	212.205	-1.072	10	30		BAEERM
N#C[C@@H]1CS(=O)(=O)C[C@H](C(=O)[O-])N1	ZINC000075128651	181061782	/nfs/dbraw/zinc/06/17/82/181061782.db2.gz	DMDIBDKYMSWZRQ-RFZPGFLSSA-N	-1	0	204.207	-1.650	10	30		BAEERM
N#C[C@H]1CS(=O)(=O)C[C@H](C(=O)[O-])N1	ZINC000075128653	181070805	/nfs/dbraw/zinc/07/08/05/181070805.db2.gz	DMDIBDKYMSWZRQ-CRCLSJGQSA-N	-1	0	204.207	-1.650	10	30		BAEERM
N/C(=N\O)c1ncc(NCC(=O)[O-])nc1N	ZINC000084603559	181181077	/nfs/dbraw/zinc/18/10/77/181181077.db2.gz	JULVLWIEHVCHCO-UHFFFAOYSA-N	-1	0	226.196	-1.350	10	30		BAEERM
C=CCN(CC(=O)[O-])C(=O)Cn1cnnn1	ZINC000086138085	643921203	/nfs/dbraw/zinc/92/12/03/643921203.db2.gz	IGAZZGDPLDJSLR-UHFFFAOYSA-N	-1	0	225.208	-1.228	10	30		BAEERM
[NH3+][C@@H](C[C@@H](CCC(=O)NO)C(=O)[O-])C(=O)[O-]	ZINC000095596706	187325982	/nfs/dbraw/zinc/32/59/82/187325982.db2.gz	VMZWGONYFYNQHE-UHNVWZDZSA-N	-1	0	234.208	-1.225	10	30		BAEERM
C=CCN(CC(=O)[O-])c1c(N)c(=O)c1=O	ZINC000100641449	166326233	/nfs/dbraw/zinc/32/62/33/166326233.db2.gz	UKKBTSNNWGTWFU-UHFFFAOYSA-N	-1	0	210.189	-1.058	10	30		BAEERM
C#CCNC(=O)[C@@H](C)N(CC(=O)[O-])CC(=O)[O-]	ZINC000104328956	188052342	/nfs/dbraw/zinc/05/23/42/188052342.db2.gz	VFKLQRUXHCHEPT-SSDOTTSWSA-N	-1	0	242.231	-1.405	10	30		BAEERM
C#CC[C@@H](C(=O)[O-])N1C(=O)COCC1=O	ZINC000127546749	344562036	/nfs/dbraw/zinc/56/20/36/344562036.db2.gz	DLSCWTZPQNJESU-LURJTMIESA-N	-1	0	211.173	-1.152	10	30		BAEERM
C#CC[C@H](C(=O)[O-])N1C(=O)COCC1=O	ZINC000127546984	344562081	/nfs/dbraw/zinc/56/20/81/344562081.db2.gz	DLSCWTZPQNJESU-ZCFIWIBFSA-N	-1	0	211.173	-1.152	10	30		BAEERM
CC(=O)OC1(OC(C)=O)CC(=O)N([O-])C1=O	ZINC000166743396	343751618	/nfs/dbraw/zinc/75/16/18/343751618.db2.gz	FAPKFNFAXDHWDG-UHFFFAOYSA-N	-1	0	231.160	-1.043	10	30		BAEERM
Cn1cc(C#N)c([N-]S(N)(=O)=O)n1	ZINC000167481900	346254387	/nfs/dbraw/zinc/25/43/87/346254387.db2.gz	UTXVULWBXUOSOG-UHFFFAOYSA-N	-1	0	201.211	-1.093	10	30		BAEERM
O=C1C([O-])=C(O)C(=O)C(O)(O)C1(O)O	ZINC000169545116	346764666	/nfs/dbraw/zinc/76/46/66/346764666.db2.gz	GYOVGUVIMWSHSF-UHFFFAOYSA-N	-1	0	206.106	-3.172	10	30		BAEERM
N#CCS(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000227884077	371955130	/nfs/dbraw/zinc/95/51/30/371955130.db2.gz	XBIFSPBKDSXLEE-NTSWFWBYSA-N	-1	0	234.233	-1.640	10	30		BAEERM
CC#CC(=O)N1CC(=O)NC[C@@H]1C(=O)[O-]	ZINC000232585974	353139129	/nfs/dbraw/zinc/13/91/29/353139129.db2.gz	FSTLJRCYBTWNQV-ZCFIWIBFSA-N	-1	0	210.189	-1.579	10	30		BAEERM
CC#CC(=O)N1CC(=O)NC[C@H]1C(=O)[O-]	ZINC000232586014	353138823	/nfs/dbraw/zinc/13/88/23/353138823.db2.gz	FSTLJRCYBTWNQV-LURJTMIESA-N	-1	0	210.189	-1.579	10	30		BAEERM
Cn1nc([O-])c(=O)nc1SCC=O	ZINC000236090162	344297126	/nfs/dbraw/zinc/29/71/26/344297126.db2.gz	JPROPYNJCCZQNX-UHFFFAOYSA-N	-1	0	201.207	-1.240	10	30		BAEERM
Cn1nc([O-])c(=O)nc1SC[C@@H]1CO1	ZINC000236092556	346191074	/nfs/dbraw/zinc/19/10/74/346191074.db2.gz	KCQBNHUAAFWJRX-BYPYZUCNSA-N	-1	0	215.234	-1.041	10	30		BAEERM
Cn1nc([O-])c(=O)nc1SC[C@H]1CO1	ZINC000236093470	350729983	/nfs/dbraw/zinc/72/99/83/350729983.db2.gz	KCQBNHUAAFWJRX-SCSAIBSYSA-N	-1	0	215.234	-1.041	10	30		BAEERM
Nc1nonc1C(=N[O-])n1cc(CO)nn1	ZINC000254444629	388754889	/nfs/dbraw/zinc/75/48/89/388754889.db2.gz	LEWQMNCXXCUQRL-UHFFFAOYSA-N	-1	0	225.168	-1.580	10	30		BAEERM
Cn1ncc(C([O-])=C(C#N)S(C)(=O)=O)n1	ZINC000306401344	538043977	/nfs/dbraw/zinc/04/39/77/538043977.db2.gz	OHITZVSEKMXGRP-LURJTMIESA-N	-1	0	228.233	-1.065	10	30		BAEERM
Cn1ncc(C([O-])=C(C#N)S(C)(=O)=O)n1	ZINC000306401345	541313105	/nfs/dbraw/zinc/31/31/05/541313105.db2.gz	OHITZVSEKMXGRP-ZCFIWIBFSA-N	-1	0	228.233	-1.065	10	30		BAEERM
C#CCOn1c(=O)[nH]c([O-])c(F)c1=O	ZINC000306735677	350904782	/nfs/dbraw/zinc/90/47/82/350904782.db2.gz	WLKZTPFCRIHRIK-BYPYZUCNSA-N	-1	0	200.125	-1.032	10	30		BAEERM
C#CCOn1c(=O)[nH]c([O-])c(F)c1=O	ZINC000306735678	350904712	/nfs/dbraw/zinc/90/47/12/350904712.db2.gz	WLKZTPFCRIHRIK-SCSAIBSYSA-N	-1	0	200.125	-1.032	10	30		BAEERM
Cn1cc(C([O-])=C(C#N)S(C)(=O)=O)nn1	ZINC000306913258	537919715	/nfs/dbraw/zinc/91/97/15/537919715.db2.gz	SVJUJSBVZXCSRV-LURJTMIESA-N	-1	0	228.233	-1.065	10	30		BAEERM
Cn1cc(C([O-])=C(C#N)S(C)(=O)=O)nn1	ZINC000306913259	537919751	/nfs/dbraw/zinc/91/97/51/537919751.db2.gz	SVJUJSBVZXCSRV-ZCFIWIBFSA-N	-1	0	228.233	-1.065	10	30		BAEERM
CC#CCS(=O)(=O)[N-]C(=O)[C@@H](C)O	ZINC000306928731	351345388	/nfs/dbraw/zinc/34/53/88/351345388.db2.gz	ZCFODCAPQHMIET-ZCFIWIBFSA-N	-1	0	205.235	-1.164	10	30		BAEERM
O=C(C#CBr)N[C@H]1CO[N-]C1=O	ZINC000307035984	343901803	/nfs/dbraw/zinc/90/18/03/343901803.db2.gz	XXYJKYUXJGUTCZ-BYPYZUCNSA-N	-1	0	233.021	-1.112	10	30		BAEERM
O=C(C#CBr)N[C@@H]1CO[N-]C1=O	ZINC000307035985	351438155	/nfs/dbraw/zinc/43/81/55/351438155.db2.gz	XXYJKYUXJGUTCZ-SCSAIBSYSA-N	-1	0	233.021	-1.112	10	30		BAEERM
CS(=O)(=O)NN=C1CCS(=O)(=O)C1	ZINC000308295546	398290934	/nfs/dbraw/zinc/29/09/34/398290934.db2.gz	HXGJEERCECLQOU-UHFFFAOYSA-N	-1	0	226.279	-1.290	10	30		BAEERM
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