smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C1=C(N)Oc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000003073402	204076966	/nfs/dbraw/zinc/07/69/66/204076966.db2.gz	KADWYJIMFMFUDU-VIFPVBQESA-N	-1	3	374.309	0.641	50	5		FCBAHM
Cc1c(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]23)cnn1C	ZINC000103507711	206234893	/nfs/dbraw/zinc/23/48/93/206234893.db2.gz	KMIAUIQYGONVBM-OCCSQVGLSA-N	-1	3	355.310	0.929	50	5		FCBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2C1	ZINC000245329446	132376531	/nfs/dbraw/zinc/37/65/31/132376531.db2.gz	ZBYMYDKOQQZGAL-DYVFJYSZSA-N	-1	3	373.369	0.170	50	5		FCBAHM
COC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000000940021	487469885	/nfs/dbraw/zinc/46/98/85/487469885.db2.gz	IYAUGRNXFJRNTF-LLVKDONJSA-N	-1	3	358.310	0.976	50	5		FCBAHM
COc1ccc(S(=O)(=O)[N-]CC(C)(C)N2CCOCC2)c([N+](=O)[O-])c1	ZINC000032895568	487785501	/nfs/dbraw/zinc/78/55/01/487785501.db2.gz	JYALCXCSFBVKGT-UHFFFAOYSA-N	-1	3	373.431	0.993	50	5		FCBAHM
COC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000000951792	519092516	/nfs/dbraw/zinc/09/25/16/519092516.db2.gz	CORKFCUEWUYNGO-NSHDSACASA-N	-1	3	358.310	0.976	50	5	biogenic	FCBAHM
COc1nn(CCC(=O)N2NC=C[C@]2([O-])C(F)(F)F)cc1[N+](=O)[O-]	ZINC000006641084	204257120	/nfs/dbraw/zinc/25/71/20/204257120.db2.gz	JPSJHZVDJMQWPB-JTQLQIEISA-N	-1	3	351.241	0.659	50	5		FCBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@@H]2C1	ZINC000016956882	487596123	/nfs/dbraw/zinc/59/61/23/487596123.db2.gz	ZBYMYDKOQQZGAL-GUYCJALGSA-N	-1	3	373.369	0.806	50	5		FCBAHM
COC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000000951791	203966436	/nfs/dbraw/zinc/96/64/36/203966436.db2.gz	CORKFCUEWUYNGO-LLVKDONJSA-N	-1	3	358.310	0.976	50	5	biogenic	FCBAHM
COC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000940023	487470007	/nfs/dbraw/zinc/47/00/07/487470007.db2.gz	UKYDDBTZWTVSKW-LLVKDONJSA-N	-1	3	358.310	0.976	50	5		FCBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H]1CCS(=O)(=O)C1	ZINC000040005737	205048549	/nfs/dbraw/zinc/04/85/49/205048549.db2.gz	ZJDJHTZLHYCEDN-MRVPVSSYSA-N	-1	3	350.374	0.069	50	5		FCBAHM
NS(=O)(=O)c1ccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000002837200	206230850	/nfs/dbraw/zinc/23/08/50/206230850.db2.gz	MYICBQVDORNNAY-UHFFFAOYSA-N	-1	3	371.396	0.721	50	5		FCBAHM
Cn1ncc([N+](=O)[O-])c1C(=O)[N-]c1ccc(N2CCOCC2)c2nonc21	ZINC000002780361	132384049	/nfs/dbraw/zinc/38/40/49/132384049.db2.gz	GJHSRPFLYHAGBN-UHFFFAOYSA-N	-1	3	373.329	0.953	50	5		FCBAHM
O=c1[n-]c(=O)c2ccc3c(=O)n(C[C@@H]4CCCO4)c(=O)c4ccc1c2c43	ZINC000227116799	488452001	/nfs/dbraw/zinc/45/20/01/488452001.db2.gz	DVXWWEAZRKOGMG-VIFPVBQESA-N	-1	3	350.330	0.771	50	5		FCBAHM
CS(=O)(=O)N1CCC([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000013015834	487561772	/nfs/dbraw/zinc/56/17/72/487561772.db2.gz	PMAZLCLSBOOZBR-UHFFFAOYSA-N	-1	3	363.417	0.297	50	5		FCBAHM
COC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c2c(=O)[n-]c(=O)n(C)c2n1	ZINC000020441511	487611145	/nfs/dbraw/zinc/61/11/45/487611145.db2.gz	KPFAIGCEZSKZJY-UHFFFAOYSA-N	-1	3	356.294	0.984	50	5		FCBAHM
CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)N1CCN(C)CC1	ZINC000170610182	488814212	/nfs/dbraw/zinc/81/42/12/488814212.db2.gz	CSIDXNBFVDPVGY-UHFFFAOYSA-N	-1	3	356.404	0.281	50	5		FCBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2C1	ZINC000245329445	132376611	/nfs/dbraw/zinc/37/66/11/132376611.db2.gz	ZBYMYDKOQQZGAL-CXAGYDPISA-N	-1	3	373.369	0.170	50	5		FCBAHM
Cc1nc(C)c(CC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)c(=O)[n-]1	ZINC000031370732	487758363	/nfs/dbraw/zinc/75/83/63/487758363.db2.gz	GROJYHSZGARLSQ-UHFFFAOYSA-N	-1	3	372.385	0.581	50	5		FCBAHM
CC[C@]1(C)NC(=O)N([N-]S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C1=O	ZINC000170616389	488814188	/nfs/dbraw/zinc/81/41/88/488814188.db2.gz	MODFIIBKEVFLJR-AWEZNQCLSA-N	-1	3	370.387	0.692	50	5		FCBAHM
COc1nn(CC(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)cc1[N+](=O)[O-]	ZINC000001012166	219352957	/nfs/dbraw/zinc/35/29/57/219352957.db2.gz	ZJFHLLAXIBIYSQ-SNVBAGLBSA-N	-1	3	351.241	0.659	50	5		FCBAHM
Cc1nn(CC(=O)OCC(=O)[N-]C(=O)c2cccs2)c(C)c1[N+](=O)[O-]	ZINC000032671956	487779551	/nfs/dbraw/zinc/77/95/51/487779551.db2.gz	VTEHSULPRRGFMR-UHFFFAOYSA-N	-1	3	366.355	0.969	50	5		FCBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)NC3=O)[C@H]2C1	ZINC000245325652	132376550	/nfs/dbraw/zinc/37/65/50/132376550.db2.gz	GVWUKQWJJQFUGC-GFCCVEGCSA-N	-1	3	359.342	0.668	50	5		FCBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)NC3=O)[C@H]2C1	ZINC000245325652	132376551	/nfs/dbraw/zinc/37/65/51/132376551.db2.gz	GVWUKQWJJQFUGC-GFCCVEGCSA-N	-1	3	359.342	0.668	50	5		FCBAHM
COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)c2c(=O)[n-]c(=O)n(C)c2n1	ZINC000012470942	207380862	/nfs/dbraw/zinc/38/08/62/207380862.db2.gz	MEVAQDVJOAQEJL-UHFFFAOYSA-N	-1	3	356.294	0.984	50	5		FCBAHM
CC[C@@]1(C)NC(=O)N([N-]S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C1=O	ZINC000170616388	209546325	/nfs/dbraw/zinc/54/63/25/209546325.db2.gz	MODFIIBKEVFLJR-CQSZACIVSA-N	-1	3	370.387	0.692	50	5		FCBAHM
Cn1c(=O)[nH]c(=O)c2nc(C[C@H](O)c3cccc([N+](=O)[O-])c3)c(=O)[n-]c21	ZINC000253536373	488521025	/nfs/dbraw/zinc/52/10/25/488521025.db2.gz	XRVUYMTZASNKJK-JTQLQIEISA-N	-1	3	359.298	0.319	50	5		FCBAHM
COc1nn(CC(=O)N2NC(C)=C[C@]2([O-])C(F)(F)F)cc1[N+](=O)[O-]	ZINC000001012165	219353124	/nfs/dbraw/zinc/35/31/24/219353124.db2.gz	ZJFHLLAXIBIYSQ-JTQLQIEISA-N	-1	3	351.241	0.659	50	5		FCBAHM
CC(=O)OCCn1c(=O)c2ccc3c(=O)[n-]c(=O)c4ccc(c1=O)c2c34	ZINC000227116786	488452006	/nfs/dbraw/zinc/45/20/06/488452006.db2.gz	YBORHNYJAKZECH-UHFFFAOYSA-N	-1	3	352.302	0.155	50	5		FCBAHM
Cc1c(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cnn1C	ZINC000103507715	488502549	/nfs/dbraw/zinc/50/25/49/488502549.db2.gz	KMIAUIQYGONVBM-JSGCOSHPSA-N	-1	3	355.310	0.929	50	5		FCBAHM
O=C(CN1CCCC1)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000020508245	526733640	/nfs/dbraw/zinc/73/36/40/526733640.db2.gz	OCCXOIXGSWOFJS-UHFFFAOYSA-N	-1	3	356.404	0.085	50	5		FCBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@H]1CCS(=O)(=O)C1	ZINC000040005738	208217671	/nfs/dbraw/zinc/21/76/71/208217671.db2.gz	ZJDJHTZLHYCEDN-QMMMGPOBSA-N	-1	3	350.374	0.069	50	5		FCBAHM
CCOC([O-])=NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1	ZINC000003391423	487471057	/nfs/dbraw/zinc/47/10/57/487471057.db2.gz	ZNSLXDDSUFNITI-UHFFFAOYSA-N	-1	3	353.287	0.141	50	5		FCBAHM
CCOC(=O)[N-]C(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1	ZINC000003391423	487471059	/nfs/dbraw/zinc/47/10/59/487471059.db2.gz	ZNSLXDDSUFNITI-UHFFFAOYSA-N	-1	3	353.287	0.141	50	5		FCBAHM
Cc1c(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]23)cnn1C	ZINC000103507708	488502409	/nfs/dbraw/zinc/50/24/09/488502409.db2.gz	KMIAUIQYGONVBM-TZMCWYRMSA-N	-1	3	355.310	0.929	50	5		FCBAHM
COC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000940024	487469964	/nfs/dbraw/zinc/46/99/64/487469964.db2.gz	UKYDDBTZWTVSKW-NSHDSACASA-N	-1	3	358.310	0.976	50	5		FCBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@@H]2C1	ZINC000036110378	487799754	/nfs/dbraw/zinc/79/97/54/487799754.db2.gz	ZBYMYDKOQQZGAL-SUMWQHHRSA-N	-1	3	373.369	0.806	50	5		FCBAHM
CCOC(=O)C1=C(N)Oc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000003073403	487470625	/nfs/dbraw/zinc/47/06/25/487470625.db2.gz	KADWYJIMFMFUDU-SECBINFHSA-N	-1	3	374.309	0.641	50	5		FCBAHM
CCOC(=O)CC[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000075107020	488395368	/nfs/dbraw/zinc/39/53/68/488395368.db2.gz	BVDQTPPFFALSTI-UHFFFAOYSA-N	-1	3	360.344	0.598	50	5		FCBAHM
Cc1c(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cnn1C	ZINC000101492406	222276886	/nfs/dbraw/zinc/27/68/86/222276886.db2.gz	KMIAUIQYGONVBM-GXTWGEPZSA-N	-1	3	355.310	0.929	50	5		FCBAHM
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CC1(C(N)=O)CCOCC1	ZINC000055246025	488239167	/nfs/dbraw/zinc/23/91/67/488239167.db2.gz	ZEMXPBLIHRQDPQ-UHFFFAOYSA-N	-1	3	357.388	0.464	50	5		FCBAHM
COC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000000940022	210291455	/nfs/dbraw/zinc/29/14/55/210291455.db2.gz	IYAUGRNXFJRNTF-NSHDSACASA-N	-1	3	358.310	0.976	50	5		FCBAHM
COc1nn(CCC(=O)N2NC=C[C@@]2([O-])C(F)(F)F)cc1[N+](=O)[O-]	ZINC000006641080	487497409	/nfs/dbraw/zinc/49/74/09/487497409.db2.gz	JPSJHZVDJMQWPB-SNVBAGLBSA-N	-1	3	351.241	0.659	50	5		FCBAHM
Cn1c(=O)[nH]c(=O)c2nc(C[C@@H](O)c3cccc([N+](=O)[O-])c3)c(=O)[n-]c21	ZINC000253536375	488521000	/nfs/dbraw/zinc/52/10/00/488521000.db2.gz	XRVUYMTZASNKJK-SNVBAGLBSA-N	-1	3	359.298	0.319	50	5		FCBAHM
O=c1[n-]c(=O)c2ccc3c(=O)n(C[C@H]4CCCO4)c(=O)c4ccc1c2c43	ZINC000227116805	222888791	/nfs/dbraw/zinc/88/87/91/222888791.db2.gz	DVXWWEAZRKOGMG-SECBINFHSA-N	-1	3	350.330	0.771	50	5		FCBAHM
O=C(CN1CCCCC1)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000020508248	526736486	/nfs/dbraw/zinc/73/64/86/526736486.db2.gz	NISIVTPARHUMCT-UHFFFAOYSA-N	-1	3	370.431	0.475	50	5		FCBAHM
CCOC(=O)c1[n-][nH]c2c(O)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c1-2	ZINC000004898506	487481754	/nfs/dbraw/zinc/48/17/54/487481754.db2.gz	RKHGLKNDPDRRCI-ZJUUUORDSA-N	-1	3	366.717	0.629	50	5		FCBAHM
Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]Cc2cc(C(N)=O)no2)cc1C	ZINC000084077107	488449166	/nfs/dbraw/zinc/44/91/66/488449166.db2.gz	SHDLNVYENVSZJR-UHFFFAOYSA-N	-1	3	354.344	0.777	50	5		FCBAHM