smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)[NH+]1CCCC1)C(C)(C)C	ZINC000013802386	210092444	/nfs/dbraw/zinc/09/24/44/210092444.db2.gz	YHQYCXXDVJZMED-QLFBSQMISA-N	1	0	384.521	0.895	1	30		GCEFRO
CCn1c2cc(OCC[NH2+]C)nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049088379	212056700	/nfs/dbraw/zinc/05/67/00/212056700.db2.gz	RYFDZZFKNCPTJF-UHFFFAOYSA-N	1	0	385.428	0.804	1	30		GCEFRO
C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000026937113	210508312	/nfs/dbraw/zinc/50/83/12/210508312.db2.gz	JXRKSYPTADMDFW-UAGQMJEPSA-N	1	0	387.484	0.518	1	30		GCEFRO
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000013765395	210090898	/nfs/dbraw/zinc/09/08/98/210090898.db2.gz	JXRKSYPTADMDFW-PVAVHDDUSA-N	1	0	387.484	0.518	1	30		GCEFRO
CCn1c2cc(OC[C@H](C)[NH3+])nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049113244	206208270	/nfs/dbraw/zinc/20/82/70/206208270.db2.gz	CGJRAACGTIIYDY-JTQLQIEISA-N	1	0	385.428	0.932	1	30		GCEFRO
CC#CCn1c(=O)c2c(ccn2Cc2ncccn2)nc1N1CCC[C@@H]([NH3+])C1	ZINC000095605344	206217042	/nfs/dbraw/zinc/21/70/42/206217042.db2.gz	ODXFSPFKAZPSFD-OAHLLOKOSA-N	1	0	377.452	0.987	1	30		GCEFRO
CNC(=O)c1nc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1C(=O)NC	ZINC000014953955	204545169	/nfs/dbraw/zinc/54/51/69/204545169.db2.gz	LHRRHKGNJMJPKU-OAHLLOKOSA-N	1	0	395.467	0.450	1	30		GCEFRO
NC(=[NH2+])NCCC[C@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1	ZINC000026939199	581097291	/nfs/dbraw/zinc/09/72/91/581097291.db2.gz	VSFNKZHGNMFXQU-PBHICJAKSA-N	1	0	398.467	0.719	1	30		GCEFRO
Cn1c(=O)c2nc(N3CCC[C@H]([NH3+])C3)n(Cc3ccccc3C#N)c2c(=O)n1C	ZINC000014953966	210133349	/nfs/dbraw/zinc/13/33/49/210133349.db2.gz	CYAKDIJEPAWQMA-HNNXBMFYSA-N	1	0	393.451	0.281	1	30		GCEFRO
CCn1c(-c2nonc2N)nc2c1c(OCCC[NH3+])cnc2C#CC(C)(C)O	ZINC000040429811	206193247	/nfs/dbraw/zinc/19/32/47/206193247.db2.gz	YSASGHSLMIIWAY-UHFFFAOYSA-N	1	0	385.428	0.933	1	30		GCEFRO
NC(=[NH2+])NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1	ZINC000026939205	581097197	/nfs/dbraw/zinc/09/71/97/581097197.db2.gz	VSFNKZHGNMFXQU-YOEHRIQHSA-N	1	0	398.467	0.719	1	30		GCEFRO
C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000013765404	210089684	/nfs/dbraw/zinc/08/96/84/210089684.db2.gz	JXRKSYPTADMDFW-XIRDDKMYSA-N	1	0	387.484	0.518	1	30		GCEFRO
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)cc(=O)n(Cc2nc3ccccc3[nH]2)c1=O	ZINC000096284195	206222360	/nfs/dbraw/zinc/22/23/60/206222360.db2.gz	YVFRUBWAYRHIRX-OAHLLOKOSA-N	1	0	392.463	0.885	1	30		GCEFRO
Cn1c2nc(N3CCC[C@H]([NH3+])C3)n(Cc3ccccc3C#N)c2c(=O)n(C)c1=O	ZINC000001491432	209330859	/nfs/dbraw/zinc/33/08/59/209330859.db2.gz	XJNKUWDMCBZMTG-HNNXBMFYSA-N	1	0	393.451	0.281	1	30		GCEFRO
CCn1c2cc(OC[C@@H](C)[NH3+])nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049125123	206208309	/nfs/dbraw/zinc/20/83/09/206208309.db2.gz	CGJRAACGTIIYDY-SNVBAGLBSA-N	1	0	385.428	0.932	1	30		GCEFRO
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C[NH2+]1	ZINC000014948920	210132131	/nfs/dbraw/zinc/13/21/31/210132131.db2.gz	VLFPNEGRKDEGFL-QTZPLXLNSA-N	1	0	394.884	0.862	1	30		GCEFRO
CN(C)CCN1CC(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000040953603	205075626	/nfs/dbraw/zinc/07/56/26/205075626.db2.gz	OYPFAQIQTLGFMO-LJQANCHMSA-N	1	0	385.445	0.325	1	30		GCEFRO
Cn1c2c(C#N)c(N3CCC[C@H]([NH3+])C3)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000082152367	211163535	/nfs/dbraw/zinc/16/35/35/211163535.db2.gz	MYVRYELIXRBEEQ-HNNXBMFYSA-N	1	0	392.463	0.886	1	30		GCEFRO
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN(C)/C(=[NH+]\C)N21	ZINC000061942249	210932325	/nfs/dbraw/zinc/93/23/25/210932325.db2.gz	SSLCEAAGGCGUOT-ZTQLYMRYSA-N	1	0	398.463	0.725	3	30		GCEFRO
CC(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1	ZINC000013526054	206978746	/nfs/dbraw/zinc/97/87/46/206978746.db2.gz	BWCCNYCMGLDNHH-LBPRGKRZSA-N	1	0	390.469	0.154	1	30		GCEFRO
Cn1c(=O)c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3C#N)c2c(=O)n1C	ZINC000014953962	207032893	/nfs/dbraw/zinc/03/28/93/207032893.db2.gz	CYAKDIJEPAWQMA-OAHLLOKOSA-N	1	0	393.451	0.281	1	30		GCEFRO
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)NO	ZINC000028714510	207347475	/nfs/dbraw/zinc/34/74/75/207347475.db2.gz	PKROLNREIMHURQ-KKUMJFAQSA-N	1	0	392.456	0.556	1	30		GCEFRO
CCCCCCCC(=O)OCCSC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)OC	ZINC000084654044	222320161	/nfs/dbraw/zinc/32/01/61/222320161.db2.gz	CBLRRJLZCXEOOU-KBPBESRZSA-N	1	0	392.518	0.601	1	30		GCEFRO
Cc1ncn(-c2ccc(CN3C[C@H]([NH3+])[C@H](C(=O)N4CCC[C@H]4C#N)C3)cc2)n1	ZINC000028955098	207351320	/nfs/dbraw/zinc/35/13/20/207351320.db2.gz	GKLKDWYNLKARAH-OTWHNJEPSA-N	1	0	379.468	0.849	1	30		GCEFRO
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000026935847	221649305	/nfs/dbraw/zinc/64/93/05/221649305.db2.gz	JXRKSYPTADMDFW-OIISXLGYSA-N	1	0	387.484	0.518	1	30		GCEFRO
CCn1c2cc(OCCC[NH3+])nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049784022	222003090	/nfs/dbraw/zinc/00/30/90/222003090.db2.gz	AZQPVODZWGLBAX-UHFFFAOYSA-N	1	0	385.428	0.933	1	30		GCEFRO
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCC[NH3+]	ZINC000026022592	207309045	/nfs/dbraw/zinc/30/90/45/207309045.db2.gz	CRUTXKSXIUCGGL-DKIMLUQUSA-N	1	0	398.548	0.881	1	30		GCEFRO
COc1ccc(S(=O)(=O)N2C[C@@H]([NH+]3CCCCC3)C[C@@H]2C(=O)NO)cc1	ZINC000013835741	207002582	/nfs/dbraw/zinc/00/25/82/207002582.db2.gz	ZZEIPXVXVCUKGA-XJKSGUPXSA-N	1	0	383.470	0.818	1	30		GCEFRO
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@H]2[NH2+][C@@H]1C[C@H]1C(C(C)=O)=COC[C@@]21O	ZINC000095912015	291101697	/nfs/dbraw/zinc/10/16/97/291101697.db2.gz	ATORCSRBUZODQC-XEOJFFABSA-N	1	0	384.432	0.894	1	30	biogenic,in-vitro	GCEFRO
CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCC[NH3+])C(C)C	ZINC000026023429	207308226	/nfs/dbraw/zinc/30/82/26/207308226.db2.gz	GRTWEYRCFAVSEC-ULQDDVLXSA-N	1	0	384.521	0.491	1	30		GCEFRO
N#Cc1ccc(N2CCN([C@@H]3C[NH2+][C@H](C(=O)N4CCSC4)C3)CC2)cc1C#N	ZINC000028889071	207350841	/nfs/dbraw/zinc/35/08/41/207350841.db2.gz	GFRWMDZJFFMKMI-OALUTQOASA-N	1	0	396.520	0.815	1	30		GCEFRO
CNC(=O)c1nc(N2CCC[C@H]([NH3+])C2)n(Cc2ccccc2C#N)c1C(=O)NC	ZINC000014953959	221319991	/nfs/dbraw/zinc/31/99/91/221319991.db2.gz	LHRRHKGNJMJPKU-HNNXBMFYSA-N	1	0	395.467	0.450	1	30		GCEFRO
COc1c2c(cc3oc([C@H](O)CCNC(N)=[NH2+])cc(=O)c31)O[C@H](C(C)(C)O)C2	ZINC000085594505	291101465	/nfs/dbraw/zinc/10/14/65/291101465.db2.gz	ROQYMKZRAFQPBX-BMIGLBTASA-N	1	0	391.424	0.573	1	30	biogenic,in-vitro	GCEFRO
CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=[NH+]\Cc3ccccc3)N21	ZINC000061942183	207792913	/nfs/dbraw/zinc/79/29/13/207792913.db2.gz	SGXSGMUKQNIHAM-ZTQLYMRYSA-N	1	0	398.463	0.725	3	30		GCEFRO