smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1	ZINC000005007934	194402662	/nfs/dbraw/zinc/40/26/62/194402662.db2.gz	MJDKJIBIUCTDIG-UHFFFAOYSA-N	1	0	479.522	3.265	40	10		JGCBRO
C[N+]1(C[C@@H](O)COc2ccc(Nc3ccc(N)c4c3C(=O)c3ccccc3C4=O)cc2)CCOCC1	ZINC000008654925	525358048	/nfs/dbraw/zinc/35/80/48/525358048.db2.gz	KEFIROKCYRNIIG-LJQANCHMSA-O	1	0	488.564	3.004	40	10		JGCBRO
CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CC[NH+](C)CC1	ZINC000408533887	570189201	/nfs/dbraw/zinc/18/92/01/570189201.db2.gz	PLRMPSDVAFOYBY-LGMDPLHJSA-N	1	0	465.945	3.392	40	10		JGCBRO
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)OCC[NH+](C)C)C2=O)cc1	ZINC000008820125	554706672	/nfs/dbraw/zinc/70/66/72/554706672.db2.gz	NLVHPCARYOXZKE-SDXDJHTJSA-N	1	0	464.609	3.340	40	10		JGCBRO
O=C(NC[C@H]1OC[C@@H]([NH+](Cc2ccccc2O)Cc2ccccc2O)[C@@H]1O)Nc1ccccc1	ZINC000077263637	560046440	/nfs/dbraw/zinc/04/64/40/560046440.db2.gz	ODWKFSZDHGAJQS-SDUSCBPUSA-N	1	0	463.534	3.050	40	10	biogenic,in-vitro	JGCBRO
Cc1ccc(O)c(C[N@@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	ZINC000257296265	570137266	/nfs/dbraw/zinc/13/72/66/570137266.db2.gz	RBZZRUMUEGCUHZ-SANMLTNESA-N	1	0	488.028	3.168	40	10		JGCBRO
C[N+]1(C[C@H](O)COc2ccc(Nc3ccc(N)c4c3C(=O)c3ccccc3C4=O)cc2)CCOCC1	ZINC000004824628	554482636	/nfs/dbraw/zinc/48/26/36/554482636.db2.gz	KEFIROKCYRNIIG-IBGZPJMESA-O	1	0	488.564	3.004	40	10		JGCBRO
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NC1CC(C)(C)[NH2+]C(C)(C)C1	ZINC000020287312	555755717	/nfs/dbraw/zinc/75/57/17/555755717.db2.gz	YFSCDWMJMPLOES-ZHZULCJRSA-N	1	0	457.531	3.033	40	10		JGCBRO
CN(Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH2+]Cc3ccccc3O)O2)no1)Cc1ccccc1	ZINC000096268989	130004173	/nfs/dbraw/zinc/00/41/73/130004173.db2.gz	YHYJXVIEQWCWRM-UCGXPXSYSA-N	1	0	451.567	3.253	40	10	biogenic,in-vitro	JGCBRO
C[NH+](C)CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)cc1	ZINC000008820216	554706869	/nfs/dbraw/zinc/70/68/69/554706869.db2.gz	NIPNOZYUOLJNHN-SFQUDFHCSA-N	1	0	475.617	3.306	40	10		JGCBRO
CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C	ZINC000408537122	570190779	/nfs/dbraw/zinc/19/07/79/570190779.db2.gz	ZGDPAIOLILRDHL-CYVLTUHYSA-N	1	0	493.999	3.001	40	10		JGCBRO
N#[N+]CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	ZINC000013544535	562973090	/nfs/dbraw/zinc/97/30/90/562973090.db2.gz	JIFSOVRQDDYNAH-ZEQRLZLVSA-N	1	0	470.529	3.121	40	10		JGCBRO
Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O	ZINC000224759131	569956372	/nfs/dbraw/zinc/95/63/72/569956372.db2.gz	WOBVDKARGFPMAV-UHFFFAOYSA-N	1	0	493.073	3.263	40	10		JGCBRO
CSc1ccc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1NC(=O)C(C)C	ZINC000223998534	569929890	/nfs/dbraw/zinc/92/98/90/569929890.db2.gz	BVPXWHDWKKYCIU-UHFFFAOYSA-N	1	0	476.668	3.233	40	10		JGCBRO
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CC[NH+](C)CC1	ZINC000408531692	570188070	/nfs/dbraw/zinc/18/80/70/570188070.db2.gz	LEMZWYRDEGBXIN-RGEXLXHISA-N	1	0	459.554	3.356	40	10		JGCBRO
C[NH+](C)CCOC(=O)CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S	ZINC000008820057	554706503	/nfs/dbraw/zinc/70/65/03/554706503.db2.gz	QIKKTMQRKFZHIA-AQTBWJFISA-N	1	0	450.582	3.282	40	10		JGCBRO
COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1	ZINC000225258242	569986404	/nfs/dbraw/zinc/98/64/04/569986404.db2.gz	VTYRGWHNLXUACG-BWAHOGKJSA-N	1	0	474.561	3.127	40	10		JGCBRO
Oc1ccccc1C[NH+]1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1	ZINC000225477252	560042800	/nfs/dbraw/zinc/04/28/00/560042800.db2.gz	IGQVRWQTSBCIMN-UHFFFAOYSA-N	1	0	465.623	3.050	40	10	biogenic,in-vitro	JGCBRO
Cc1ccc(O)c(C[N@@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	ZINC000257296264	570137366	/nfs/dbraw/zinc/13/73/66/570137366.db2.gz	RBZZRUMUEGCUHZ-AREMUKBSSA-N	1	0	488.028	3.168	40	10		JGCBRO
Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CCCC2=C[C@@H]3C[C@@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21	ZINC000008765130	554665647	/nfs/dbraw/zinc/66/56/47/554665647.db2.gz	RIUHVCNJKHMQAL-YVXPOVKHSA-N	1	0	464.562	3.477	40	10		JGCBRO
Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21	ZINC000208211166	569874978	/nfs/dbraw/zinc/87/49/78/569874978.db2.gz	RIUHVCNJKHMQAL-KUIWHINRSA-N	1	0	464.562	3.477	40	10		JGCBRO
Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1	ZINC000224567366	569948803	/nfs/dbraw/zinc/94/88/03/569948803.db2.gz	RGUUKJQPMLAKTF-BWAHOGKJSA-N	1	0	458.562	3.427	40	10		JGCBRO
Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000225256338	569986251	/nfs/dbraw/zinc/98/62/51/569986251.db2.gz	BOYLYBDUBZYJJC-BWAHOGKJSA-N	1	0	458.562	3.427	40	10		JGCBRO
C[NH+](C)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1	ZINC000008820268	521792000	/nfs/dbraw/zinc/79/20/00/521792000.db2.gz	SPGYPMNJIOMPFZ-NBVRZTHBSA-N	1	0	473.576	3.228	40	10		JGCBRO
Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1	ZINC000225356926	569992640	/nfs/dbraw/zinc/99/26/40/569992640.db2.gz	WVVCMQMRWMGESS-BWAHOGKJSA-N	1	0	458.562	3.427	40	10		JGCBRO
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	ZINC000245230201	570056406	/nfs/dbraw/zinc/05/64/06/570056406.db2.gz	NGTFSTOWJQOHNB-IFOBJOEFSA-N	1	0	467.541	3.444	40	10		JGCBRO