smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=[NH+]C1	ZINC000000593217	581093894	/nfs/dbraw/zinc/09/38/94/581093894.db2.gz	OCKGVPVUNMXCGU-UHFFFAOYSA-N	1	0	397.483	-0.143	1	0		GBAFRO
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NCC(=O)NCc1ccc(C(N)=[NH2+])cc1	ZINC000013438798	210061061	/nfs/dbraw/zinc/06/10/61/210061061.db2.gz	JXACIHBLOJXPAF-ZDUSSCGKSA-N	1	0	393.444	-0.411	1	0		GBAFRO
CC(=O)N[C@H]1[C@H](C(=O)N(CC[NH3+])CCc2ccccc2)OC(C(=O)[O-])=C[C@@H]1[NH3+]	ZINC000013778775	210089942	/nfs/dbraw/zinc/08/99/42/210089942.db2.gz	HSZMTMCLMZJVKO-USXIJHARSA-N	1	0	390.440	-0.784	1	0		GBAFRO
NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)C[NH3+])c(Cl)c1Cl	ZINC000013800446	210092377	/nfs/dbraw/zinc/09/23/77/210092377.db2.gz	IVDRQODMKDJZCG-UHFFFAOYSA-N	1	0	377.231	-0.815	1	0		GBAFRO
C[NH2+]CC(=O)Nc1c(Cl)c(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O	ZINC000013800510	210092438	/nfs/dbraw/zinc/09/24/38/210092438.db2.gz	NYSOOVCOJSJHEZ-UHFFFAOYSA-N	1	0	391.258	-0.554	1	0		GBAFRO
CN(CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(N)=[NH2+]	ZINC000013800601	221289085	/nfs/dbraw/zinc/28/90/85/221289085.db2.gz	SVOBVHOTNXSTLW-UHFFFAOYSA-N	1	0	378.418	-0.369	1	0		GBAFRO
Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O	ZINC000013809475	207001543	/nfs/dbraw/zinc/00/15/43/207001543.db2.gz	SRBPVSSBBJGNEB-IOSLPCCCSA-N	1	0	391.169	-0.804	1	0		GBAFRO
CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CC[NH+](C)CC1	ZINC000020531847	210343687	/nfs/dbraw/zinc/34/36/87/210343687.db2.gz	INBZBWOUCWZQFQ-UHFFFAOYSA-N	1	0	392.500	-0.006	1	0		GBAFRO
NC(=O)c1ccc[n+](CN2C(=O)CC[C@H](N3C(=O)c4ccccc4C3=O)C2=O)c1	ZINC000026289879	210493686	/nfs/dbraw/zinc/49/36/86/210493686.db2.gz	JNIGZZUDDKUWLT-HNNXBMFYSA-O	1	0	393.379	-0.156	1	0		GBAFRO
CC(C)C(=O)NCC[NH2+]C[C@@H](O)COc1ccccc1OCC(=O)NCCO	ZINC000027109775	207321997	/nfs/dbraw/zinc/32/19/97/207321997.db2.gz	GRPRFBUBJXAFCI-OAHLLOKOSA-N	1	0	397.472	-0.725	1	0		GBAFRO
CC(C)C(=O)NCC[NH2+]C[C@H](O)COc1ccccc1OCC(=O)NCCO	ZINC000027109777	207322472	/nfs/dbraw/zinc/32/24/72/207322472.db2.gz	GRPRFBUBJXAFCI-HNNXBMFYSA-N	1	0	397.472	-0.725	1	0		GBAFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)NC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O	ZINC000028763781	581100047	/nfs/dbraw/zinc/10/00/47/581100047.db2.gz	YQDDYECBODRLCI-DTDBQYNISA-N	1	0	395.481	-0.761	1	0		GBAFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)NC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@H]1O	ZINC000028763783	581100008	/nfs/dbraw/zinc/10/00/08/581100008.db2.gz	YQDDYECBODRLCI-KNCCTNLNSA-N	1	0	395.481	-0.761	1	0		GBAFRO
CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1	ZINC000029125647	207355638	/nfs/dbraw/zinc/35/56/38/207355638.db2.gz	PZFMTXASWYONCB-UWVGGRQHSA-N	1	0	383.478	-0.233	1	0		GBAFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)NC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O	ZINC000038626893	581100014	/nfs/dbraw/zinc/10/00/14/581100014.db2.gz	YQDDYECBODRLCI-DTTOXWODSA-N	1	0	395.481	-0.761	1	0		GBAFRO
C[NH+]1CCN(c2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@](C)(O)[C@@]2(C)F)CC1	ZINC000058581093	136155515	/nfs/dbraw/zinc/15/55/15/136155515.db2.gz	PSSMTGGTMNSOKD-HSHDSVGOSA-N	1	0	380.424	-0.053	1	0		GBAFRO
C[NH2+][C@@H](C[C@@H](O)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@@H]1C)S[C@@H]1CC[NH2+]C1	ZINC000072266268	222218986	/nfs/dbraw/zinc/21/89/86/222218986.db2.gz	FGPFWOYVEAEOTH-JAXRQLDMSA-N	1	0	399.513	-0.426	1	0	in-man	GBAFRO
C[NH2+][C@@H](C[C@H](O)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@@H]1C)S[C@@H]1CC[NH2+]C1	ZINC000072266269	205319461	/nfs/dbraw/zinc/31/94/61/205319461.db2.gz	FGPFWOYVEAEOTH-VCVDJUOISA-N	1	0	399.513	-0.426	1	0	in-man	GBAFRO
CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C	ZINC000073389826	211127515	/nfs/dbraw/zinc/12/75/15/211127515.db2.gz	YSEHSEQCOYZGKG-YTFOTSKYSA-N	1	0	399.536	-0.369	1	0		GBAFRO
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O	ZINC000082152138	208083773	/nfs/dbraw/zinc/08/37/73/208083773.db2.gz	SDJOWGVRIQFCHH-YTFOTSKYSA-N	1	0	399.536	-0.369	1	0		GBAFRO
[NH3+]CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O	ZINC000084654824	205397571	/nfs/dbraw/zinc/39/75/71/205397571.db2.gz	AQHGRNKKKVCCCR-CABCVRRESA-N	1	0	397.476	-0.194	1	0		GBAFRO
CC(=O)c1cccc(N[C@H]2[C@H]([NH3+])[C@]3(NC(=O)O[C@H]3C)[C@@](C)(O)[C@@]2(O)CO)c1	ZINC000095592806	222358283	/nfs/dbraw/zinc/35/82/83/222358283.db2.gz	UOMDPQUUOZDSTP-CEFUOXIISA-N	1	0	379.413	-0.648	1	0		GBAFRO
CCN(C(=O)C[NH3+])[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000095607401	222359699	/nfs/dbraw/zinc/35/96/99/222359699.db2.gz	XWLQZIOLUPQASH-IONNQARKSA-N	1	0	381.501	-0.190	1	0		GBAFRO
CCN(C(=O)C[NH3+])[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000095607402	222359659	/nfs/dbraw/zinc/35/96/59/222359659.db2.gz	XWLQZIOLUPQASH-VXNVDRBHSA-N	1	0	381.501	-0.190	1	0		GBAFRO
CCN(C(=O)C[NH3+])[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000095607403	211282334	/nfs/dbraw/zinc/28/23/34/211282334.db2.gz	XWLQZIOLUPQASH-APPZFPTMSA-N	1	0	381.501	-0.190	1	0		GBAFRO
CO[C@H]1[NH2+][C@H]([C@H](O)CCC[C@@H](O)CCCCC(=O)CCCO)[C@@H](O)[C@@H]1O	ZINC000095909872	291095162	/nfs/dbraw/zinc/09/51/62/291095162.db2.gz	JQEXPIWMLFOZCF-SCBNPTDVSA-N	1	0	377.478	-0.553	1	0	biogenic,in-vitro	GBAFRO
Nc1nc2c(ncn2COC2COP(=O)(CSCC[NH3+])OC2)c(=O)[nH]1	ZINC000096934868	211353439	/nfs/dbraw/zinc/35/34/39/211353439.db2.gz	PWWKFYVBBMTEFU-UHFFFAOYSA-N	1	0	390.362	-0.066	1	0		GBAFRO