smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCC(=O)N[C@H]1CCCC[C@]12CN(Cc1cc(O)ccc1[N+](=O)[O-])CCO2	ZINC000306137141	206204102	/nfs/dbraw/zinc/20/41/02/206204102.db2.gz	QMMAUDHCVKKUKG-HKUYNNGSSA-N	0	1	393.440	1.577	40	5		GDBBMN
CC(=O)Nc1nnc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)s1	ZINC000223350574	531029330	/nfs/dbraw/zinc/02/93/30/531029330.db2.gz	GQORFHVIMOGYOK-UHFFFAOYSA-N	0	1	377.791	1.859	40	5		GDBBMN
COc1ccc2c3c1O[C@H]1[C@]34CCN(C=O)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H]([N+](=O)[O-])C2	ZINC000096316366	560054043	/nfs/dbraw/zinc/05/40/43/560054043.db2.gz	HPDRZNAVNJHXRU-SFWDHPSFSA-N	0	1	398.415	1.471	40	5	biogenic,in-vitro	GDBBMN
CCc1n[nH]c(-n2ccc3nc4ccn(Cc5cccnc5)c(=O)c4cc3c2=O)n1	ZINC000040399153	205063448	/nfs/dbraw/zinc/06/34/48/205063448.db2.gz	ZCNXACIRGKSYAJ-UHFFFAOYSA-N	0	1	399.414	1.824	40	5		GDBBMN
CCc1nc(-n2ccc3nc4ccn(Cc5cccnc5)c(=O)c4cc3c2=O)n[nH]1	ZINC000040399153	205063453	/nfs/dbraw/zinc/06/34/53/205063453.db2.gz	ZCNXACIRGKSYAJ-UHFFFAOYSA-N	0	1	399.414	1.824	40	5		GDBBMN
CNC(=O)c1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)ccc1OC	ZINC000013678270	570667738	/nfs/dbraw/zinc/66/77/38/570667738.db2.gz	CTNGOJBQNMVIRO-UHFFFAOYSA-N	0	1	395.393	1.772	40	5		GDBBMN
COCCCn1ccc2nc3ccn(-c4n[nH]c(COC)n4)c(=O)c3cc2c1=O	ZINC000040398983	205064010	/nfs/dbraw/zinc/06/40/10/205064010.db2.gz	YOXWWXVDMQTRKZ-UHFFFAOYSA-N	0	1	396.407	1.002	40	5		GDBBMN
O=C(CN1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O)N1CCOCC1	ZINC000409145062	231171281	/nfs/dbraw/zinc/17/12/81/231171281.db2.gz	HPKDIVBLEGYGAA-MDWZMJQESA-N	0	1	393.377	1.196	40	5		GDBBMN
CCOC(=O)[C@@H](C(C)=O)[C@H](C1=C(C)[C@H]([N+](=O)[O-])CS1(=O)=O)c1ccccc1	ZINC000005326264	570732287	/nfs/dbraw/zinc/73/22/87/570732287.db2.gz	YWBXMFOWWKWTGV-OWCLPIDISA-N	0	1	395.433	1.886	40	5		GDBBMN
O=C(CN1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O)N1CCCC1	ZINC000408551183	231058567	/nfs/dbraw/zinc/05/85/67/231058567.db2.gz	MAMPFYUZEILDOK-MDWZMJQESA-N	0	1	377.378	1.959	40	5		GDBBMN
COCC(=O)N[C@@H]1CCCC[C@]12CN(Cc1cc(O)ccc1[N+](=O)[O-])CCO2	ZINC000306137143	206203145	/nfs/dbraw/zinc/20/31/45/206203145.db2.gz	QMMAUDHCVKKUKG-MJGOQNOKSA-N	0	1	393.440	1.577	40	5		GDBBMN
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C1=O	ZINC000009262562	204304216	/nfs/dbraw/zinc/30/42/16/204304216.db2.gz	CYAHVFSEMMNTQR-AUEGDVLESA-N	0	1	382.350	1.907	40	5		GDBBMN
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C=O)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]([N+](=O)[O-])C2	ZINC000253504613	560037805	/nfs/dbraw/zinc/03/78/05/560037805.db2.gz	HPDRZNAVNJHXRU-NUADERNVSA-N	0	1	398.415	1.471	40	5	biogenic,in-vitro	GDBBMN
CCc1n[nH]c(-n2ccc3nc4ccn(CCCOC)c(=O)c4cc3c2=O)n1	ZINC000040399149	205063734	/nfs/dbraw/zinc/06/37/34/205063734.db2.gz	HNQLPAKLSAUVRD-UHFFFAOYSA-N	0	1	380.408	1.418	40	5		GDBBMN
CCc1nc(-n2ccc3nc4ccn(CCCOC)c(=O)c4cc3c2=O)n[nH]1	ZINC000040399149	205063739	/nfs/dbraw/zinc/06/37/39/205063739.db2.gz	HNQLPAKLSAUVRD-UHFFFAOYSA-N	0	1	380.408	1.418	40	5		GDBBMN
N=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000225238984	206042585	/nfs/dbraw/zinc/04/25/85/206042585.db2.gz	ZZFNXZPJDDBBOP-UHFFFAOYSA-N	0	1	384.396	1.883	40	5		GDBBMN
C[C@H]1N[C@@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	ZINC000102753578	570860733	/nfs/dbraw/zinc/86/07/33/570860733.db2.gz	CJYDZOQNSMKQGM-YCQQOHMZSA-N	0	1	392.371	1.540	40	5		GDBBMN
O=[N+]([O-])c1cc2nn3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[n-][n+]3c2c([N+](=O)[O-])c1	ZINC000100630541	208378380	/nfs/dbraw/zinc/37/83/80/208378380.db2.gz	SZYKTGYJJNXJEM-UHFFFAOYSA-N	0	1	389.220	1.187	40	5		GDBBMN
COCC(=O)N[C@H]1CCCC[C@@]12CN(Cc1cc(O)ccc1[N+](=O)[O-])CCO2	ZINC000306137144	209103742	/nfs/dbraw/zinc/10/37/42/209103742.db2.gz	QMMAUDHCVKKUKG-PKOBYXMFSA-N	0	1	393.440	1.577	40	5		GDBBMN
NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1	ZINC000226862857	206261253	/nfs/dbraw/zinc/26/12/53/206261253.db2.gz	QPYMEBVVXOCGTI-UHFFFAOYSA-N	0	1	375.359	1.182	40	5		GDBBMN
COc1cccc(-n2ccc3nc4ccn(-c5nnc[nH]5)c(=O)c4cc3c2=O)c1	ZINC000040372894	570598429	/nfs/dbraw/zinc/59/84/29/570598429.db2.gz	LMHSNCAKVYRWKP-UHFFFAOYSA-N	0	1	386.371	1.817	40	5		GDBBMN
CCCCn1ccc2nc3ccn(-c4n[nH]c(COC)n4)c(=O)c3cc2c1=O	ZINC000040398978	570602249	/nfs/dbraw/zinc/60/22/49/570602249.db2.gz	BGOFNZQNPNWXLS-UHFFFAOYSA-N	0	1	380.408	1.765	40	5		GDBBMN
CCCNC(=O)CN1C(=O)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	ZINC000409213493	528385748	/nfs/dbraw/zinc/38/57/48/528385748.db2.gz	PEXWBUJOCVOQSH-GHXNOFRVSA-N	0	1	395.393	1.872	40	5		GDBBMN
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C=O)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H]([N+](=O)[O-])C2	ZINC000096316365	208306974	/nfs/dbraw/zinc/30/69/74/208306974.db2.gz	HPDRZNAVNJHXRU-PQQLZPAPSA-N	0	1	398.415	1.471	40	5	biogenic,in-vitro	GDBBMN
COc1ccc2c3c1O[C@H]1[C@]34CCN(C=O)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]([N+](=O)[O-])C2	ZINC000253504606	560037803	/nfs/dbraw/zinc/03/78/03/560037803.db2.gz	HPDRZNAVNJHXRU-GGMGRWIBSA-N	0	1	398.415	1.471	40	5	biogenic,in-vitro	GDBBMN
CCOc1cc([C@@H]2C(C(=O)OC)C(C)=Nc3nnnn32)cc([N+](=O)[O-])c1O	ZINC000015016890	207041329	/nfs/dbraw/zinc/04/13/29/207041329.db2.gz	QRXPYHMTORREAX-GFCCVEGCSA-N	0	1	376.329	1.148	40	5		GDBBMN
C[C@H]1N[C@@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	ZINC000102753592	570860806	/nfs/dbraw/zinc/86/08/06/570860806.db2.gz	ZPHWWXPGFONSCT-YCQQOHMZSA-N	0	1	392.371	1.540	40	5		GDBBMN
COC(=O)C(C(=O)OC)[C@@H](C1=C(C)[C@@H]([N+](=O)[O-])CS1(=O)=O)c1ccccc1	ZINC000005416014	570438421	/nfs/dbraw/zinc/43/84/21/570438421.db2.gz	WPMSAILIKIMHNF-STQMWFEESA-N	0	1	397.405	1.080	40	5		GDBBMN
CCc1n[nH]c(-n2ccc3nc4ccn(Cc5ccccn5)c(=O)c4cc3c2=O)n1	ZINC000040399152	570602876	/nfs/dbraw/zinc/60/28/76/570602876.db2.gz	IYARRDLIMPIFMD-UHFFFAOYSA-N	0	1	399.414	1.824	40	5		GDBBMN
CCc1nc(-n2ccc3nc4ccn(Cc5ccccn5)c(=O)c4cc3c2=O)n[nH]1	ZINC000040399152	570602881	/nfs/dbraw/zinc/60/28/81/570602881.db2.gz	IYARRDLIMPIFMD-UHFFFAOYSA-N	0	1	399.414	1.824	40	5		GDBBMN
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	ZINC000409095510	533200523	/nfs/dbraw/zinc/20/05/23/533200523.db2.gz	CYFBFIZNKCDPIO-KEXZDQNZSA-N	0	1	382.350	1.907	40	5		GDBBMN
COC(=O)C(C(=O)OC)[C@H](C1=C(C)[C@@H]([N+](=O)[O-])CS1(=O)=O)c1ccccc1	ZINC000005416016	570588064	/nfs/dbraw/zinc/58/80/64/570588064.db2.gz	WPMSAILIKIMHNF-QWHCGFSZSA-N	0	1	397.405	1.080	40	5		GDBBMN
CCOC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	ZINC000205739397	570967400	/nfs/dbraw/zinc/96/74/00/570967400.db2.gz	IIRVEMWHJJZZEI-IZZDOVSWSA-N	0	1	382.350	1.908	40	5		GDBBMN
COC(=O)C(C(=O)OC)[C@@H](C1=C(C)[C@H]([N+](=O)[O-])CS1(=O)=O)c1ccccc1	ZINC000005416019	570587896	/nfs/dbraw/zinc/58/78/96/570587896.db2.gz	WPMSAILIKIMHNF-OLZOCXBDSA-N	0	1	397.405	1.080	40	5		GDBBMN
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2CN[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	ZINC000009328954	209264754	/nfs/dbraw/zinc/26/47/54/209264754.db2.gz	WHNKKZPZINDTMQ-SLSDUTBNSA-N	0	1	392.371	1.460	40	5		GDBBMN
CCOC(=O)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1	ZINC000059386990	570655454	/nfs/dbraw/zinc/65/54/54/570655454.db2.gz	ZGJVIINHBQIWEN-UHFFFAOYSA-N	0	1	381.326	1.712	40	5		GDBBMN
C[C@H]1N[C@@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	ZINC000016042869	221356098	/nfs/dbraw/zinc/35/60/98/221356098.db2.gz	CJYDZOQNSMKQGM-XIVQJJCGSA-N	0	1	392.371	1.540	40	5		GDBBMN
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2CN[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	ZINC000009328956	212181243	/nfs/dbraw/zinc/18/12/43/212181243.db2.gz	WHNKKZPZINDTMQ-APXLUKDGSA-N	0	1	392.371	1.460	40	5		GDBBMN
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	ZINC000409095519	534226336	/nfs/dbraw/zinc/22/63/36/534226336.db2.gz	CYFBFIZNKCDPIO-PKTIUJEHSA-N	0	1	382.350	1.907	40	5		GDBBMN
COC(=O)C(C(=O)OC)[C@H](C1=C(C)[C@H]([N+](=O)[O-])CS1(=O)=O)c1ccccc1	ZINC000005416022	570587888	/nfs/dbraw/zinc/58/78/88/570587888.db2.gz	WPMSAILIKIMHNF-CHWSQXEVSA-N	0	1	397.405	1.080	40	5		GDBBMN
CCOc1cc([C@H]2C(C(=O)OC)C(C)=Nc3nnnn32)cc([N+](=O)[O-])c1O	ZINC000015016891	221326913	/nfs/dbraw/zinc/32/69/13/221326913.db2.gz	QRXPYHMTORREAX-LBPRGKRZSA-N	0	1	376.329	1.148	40	5		GDBBMN
CCOC(=O)[C@@H](C(C)=O)[C@@H](C1=C(C)[C@H]([N+](=O)[O-])CS1(=O)=O)c1ccccc1	ZINC000005326273	570552909	/nfs/dbraw/zinc/55/29/09/570552909.db2.gz	YWBXMFOWWKWTGV-PMPSAXMXSA-N	0	1	395.433	1.886	40	5		GDBBMN
C[C@H]1N[C@@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	ZINC000016031473	221356425	/nfs/dbraw/zinc/35/64/25/221356425.db2.gz	ZPHWWXPGFONSCT-XIVQJJCGSA-N	0	1	392.371	1.540	40	5		GDBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc([N+](=O)[O-])c1O	ZINC000033448202	570645383	/nfs/dbraw/zinc/64/53/83/570645383.db2.gz	IPISNRKXMMSHHF-WDZFZDKYSA-N	0	1	382.350	1.908	40	5		GDBBMN