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(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1	ZINC000020637126	195191969	/nfs/dbraw/zinc/19/19/69/195191969.db2.gz	CYEQNKUEAZIPGP-LEWJYISDSA-N	1	0	470.957	2.877	40	10		JFCBRO
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21	ZINC000016022223	556114796	/nfs/dbraw/zinc/11/47/96/556114796.db2.gz	RGGHTDNUGBUOLN-KCZAQHBKSA-N	1	0	469.925	2.513	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(C)cc1	ZINC000020674522	195199399	/nfs/dbraw/zinc/19/93/99/195199399.db2.gz	BPZVDORBIOAIDR-VXKWHMMOSA-N	1	0	450.539	2.532	40	10		JFCBRO
Oc1ccccc1C[NH2+]C[C@H]1O[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O	ZINC000096296064	130051662	/nfs/dbraw/zinc/05/16/62/130051662.db2.gz	HCHAJYMUNYQIKI-SAAIGDAKSA-N	1	0	492.620	2.943	40	10	biogenic,in-vitro	JFCBRO
CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)C[N+]#N	ZINC000013544603	555489797	/nfs/dbraw/zinc/48/97/97/555489797.db2.gz	IIPZPLSBQVJCBO-BVSLBCMMSA-N	1	0	487.601	2.623	40	10		JFCBRO
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2c1cccc2Cl	ZINC000016021999	556114326	/nfs/dbraw/zinc/11/43/26/556114326.db2.gz	GYANDCQRFGDFAY-JKKXWQLISA-N	1	0	469.925	2.513	40	10		JFCBRO
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C	ZINC000408533218	570188931	/nfs/dbraw/zinc/18/89/31/570188931.db2.gz	OGHSOIAQIGGNHX-PGMHBOJBSA-N	1	0	487.608	2.964	40	10		JFCBRO
CCCn1c2ccc(S(=O)(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)cc2sc1=O	ZINC000225734909	570018628	/nfs/dbraw/zinc/01/86/28/570018628.db2.gz	QLLUBAKHKFVSEN-UHFFFAOYSA-N	1	0	460.625	2.703	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1cccc(Cl)c1	ZINC000020801709	195227191	/nfs/dbraw/zinc/22/71/91/195227191.db2.gz	ZFQNTIITBOPIRF-NHCUHLMSSA-N	1	0	470.957	2.877	40	10		JFCBRO
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2c1cccc2Cl	ZINC000035374990	522106745	/nfs/dbraw/zinc/10/67/45/522106745.db2.gz	GYANDCQRFGDFAY-OCLWDWTOSA-N	1	0	469.925	2.513	40	10		JFCBRO
O=C([O-])C[C@@H]1CC[N@@H+](Cc2ccccc2O)C[C@@H]1CC[NH+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000012480962	527630384	/nfs/dbraw/zinc/63/03/84/527630384.db2.gz	FDOJDEODULYEDE-VVSUKSJXSA-N	1	0	465.594	2.976	40	10	biogenic,in-vitro	JFCBRO
C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1	ZINC000225555356	570005385	/nfs/dbraw/zinc/00/53/85/570005385.db2.gz	YJRZOYRSURHERB-HXUWFJFHSA-N	1	0	491.057	2.809	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1	ZINC000020637132	195192232	/nfs/dbraw/zinc/19/22/32/195192232.db2.gz	CYEQNKUEAZIPGP-SFTDATJTSA-N	1	0	470.957	2.877	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(C)cc1	ZINC000020674519	195199175	/nfs/dbraw/zinc/19/91/75/195199175.db2.gz	BPZVDORBIOAIDR-YADHBBJMSA-N	1	0	450.539	2.532	40	10		JFCBRO
COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4[NH2+]Cc3ccc(N(C)C)cc3)n2)cc1	ZINC000005399703	554490334	/nfs/dbraw/zinc/49/03/34/554490334.db2.gz	FQUMJDPXDXIXFA-CXSMSNRLSA-N	1	0	461.566	2.955	40	10	biogenic,in-vitro	JFCBRO
CC1=NN(c2cccc(C)c2)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C	ZINC000408533211	570188957	/nfs/dbraw/zinc/18/89/57/570188957.db2.gz	RTJJSGNHPZWRBD-SILNSSARSA-N	1	0	473.581	2.656	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1cccc(Cl)c1	ZINC000020801712	195227148	/nfs/dbraw/zinc/22/71/48/195227148.db2.gz	ZFQNTIITBOPIRF-LEWJYISDSA-N	1	0	470.957	2.877	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(Cl)cc1	ZINC000020637129	195192240	/nfs/dbraw/zinc/19/22/40/195192240.db2.gz	CYEQNKUEAZIPGP-RTWAWAEBSA-N	1	0	470.957	2.877	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1cccc(C)c1	ZINC000020801486	195227224	/nfs/dbraw/zinc/22/72/24/195227224.db2.gz	UQGJEWWUIWVJAK-YADHBBJMSA-N	1	0	450.539	2.532	40	10		JFCBRO
CC(C)(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2ccc(Cl)cc21	ZINC000103517695	569835515	/nfs/dbraw/zinc/83/55/15/569835515.db2.gz	RWDICRJTVGAJFP-FRALIIAYSA-N	1	0	469.925	2.513	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(C)cc1	ZINC000020674516	195199130	/nfs/dbraw/zinc/19/91/30/195199130.db2.gz	BPZVDORBIOAIDR-FCHUYYIVSA-N	1	0	450.539	2.532	40	10		JFCBRO
CN(C)c1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](C3CCCCC3)CC2)cc1	ZINC000022928932	555980447	/nfs/dbraw/zinc/98/04/47/555980447.db2.gz	CZJBDMQNWJCIFS-DNQXCXABSA-N	1	0	453.635	2.958	40	10		JFCBRO
CCC(NCCN1CC[NH2+]CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F	ZINC000022941021	555992625	/nfs/dbraw/zinc/99/26/25/555992625.db2.gz	DYBIJWBACFCUJX-SSZFMOIBSA-N	1	0	452.506	2.720	40	10		JFCBRO
Nc1ccc2c(c1)[nH+]c1cc(N)ccc1c2NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12	ZINC000034704432	569649442	/nfs/dbraw/zinc/64/94/42/569649442.db2.gz	YWYQMAHVCTUSQN-ZFGGDYGUSA-N	1	0	493.637	2.806	40	10	in-vitro	JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1cccc(Cl)c1	ZINC000020801715	195227185	/nfs/dbraw/zinc/22/71/85/195227185.db2.gz	ZFQNTIITBOPIRF-RTWAWAEBSA-N	1	0	470.957	2.877	40	10		JFCBRO
CN(C)c1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](C3CCCCC3)CC2)cc1	ZINC000022928928	555980533	/nfs/dbraw/zinc/98/05/33/555980533.db2.gz	CZJBDMQNWJCIFS-ZEQRLZLVSA-N	1	0	453.635	2.958	40	10		JFCBRO
Cc1cccc(N(CCCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1C	ZINC000224757477	569956272	/nfs/dbraw/zinc/95/62/72/569956272.db2.gz	GNSOSRKNOYZOHH-UHFFFAOYSA-N	1	0	472.655	2.918	40	10		JFCBRO
COc1ccc(N2CCN(C(=O)C[NH+]3CCC(n4nnc5cc(F)ccc54)CC3)CC2)cc1	ZINC000013561718	555494777	/nfs/dbraw/zinc/49/47/77/555494777.db2.gz	GSOZCWMAYMFWFS-UHFFFAOYSA-N	1	0	452.534	2.565	40	10		JFCBRO
CC(C)(C)N1C(=O)[C@H]2[C@@H](Cc3ccc(O)c(O)c3)[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	ZINC000103517697	569835599	/nfs/dbraw/zinc/83/55/99/569835599.db2.gz	RWDICRJTVGAJFP-JVNPVLLESA-N	1	0	469.925	2.513	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1	ZINC000020637123	195192194	/nfs/dbraw/zinc/19/21/94/195192194.db2.gz	CYEQNKUEAZIPGP-NHCUHLMSSA-N	1	0	470.957	2.877	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1cccc(C)c1	ZINC000020801482	195227174	/nfs/dbraw/zinc/22/71/74/195227174.db2.gz	UQGJEWWUIWVJAK-FCHUYYIVSA-N	1	0	450.539	2.532	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1cccc(C)c1	ZINC000020801490	195227195	/nfs/dbraw/zinc/22/71/95/195227195.db2.gz	UQGJEWWUIWVJAK-VXKWHMMOSA-N	1	0	450.539	2.532	40	10		JFCBRO
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21	ZINC000035375219	569684370	/nfs/dbraw/zinc/68/43/70/569684370.db2.gz	RGGHTDNUGBUOLN-WNZHRVCPSA-N	1	0	469.925	2.513	40	10		JFCBRO
COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000223981437	569929347	/nfs/dbraw/zinc/92/93/47/569929347.db2.gz	YXLLHPXSBPDKDF-UHFFFAOYSA-N	1	0	454.390	2.688	40	10		JFCBRO
Cc1ccccc1N(CCCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O	ZINC000223998852	569929913	/nfs/dbraw/zinc/92/99/13/569929913.db2.gz	YJLBBWNUYHLULS-UHFFFAOYSA-N	1	0	458.628	2.609	40	10		JFCBRO
CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C	ZINC000408536019	570190122	/nfs/dbraw/zinc/19/01/22/570190122.db2.gz	VGADBJFBYSMSJA-SILNSSARSA-N	1	0	487.608	2.964	40	10		JFCBRO
CN(C)c1ccc(C[NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(Cc4ccccc4)CC3)[C@H]2O)cc1	ZINC000020463776	522212670	/nfs/dbraw/zinc/21/26/70/522212670.db2.gz	NNFWKNVHZIWGPS-KUDLYRENSA-N	1	0	451.611	2.650	40	10	biogenic,in-vitro	JFCBRO
Nc1ccc2c(c1)[nH+]c1cc(N)ccc1c2NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12	ZINC000022047734	555866341	/nfs/dbraw/zinc/86/63/41/555866341.db2.gz	YWYQMAHVCTUSQN-DPLHUUCSSA-N	1	0	493.637	2.806	40	10	in-vitro	JFCBRO
C[NH+]1CCN(c2ccc(CNC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)CC1	ZINC000224095011	569933077	/nfs/dbraw/zinc/93/30/77/569933077.db2.gz	OCWFJZLIWAPNFX-UHFFFAOYSA-N	1	0	480.581	2.579	40	10		JFCBRO
CC(C)n1c2ccc(S(=O)(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)cc2sc1=O	ZINC000225718639	570017382	/nfs/dbraw/zinc/01/73/82/570017382.db2.gz	BKFRHBBQTNPIIX-UHFFFAOYSA-N	1	0	460.625	2.874	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1cccc(C)c1	ZINC000020801478	195226862	/nfs/dbraw/zinc/22/68/62/195226862.db2.gz	UQGJEWWUIWVJAK-FGZHOGPDSA-N	1	0	450.539	2.532	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1cccc(Cl)c1	ZINC000020801718	195227279	/nfs/dbraw/zinc/22/72/79/195227279.db2.gz	ZFQNTIITBOPIRF-SFTDATJTSA-N	1	0	470.957	2.877	40	10		JFCBRO
CN(C)c1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](C3CCCCC3)CC2)cc1	ZINC000022928936	555980405	/nfs/dbraw/zinc/98/04/05/555980405.db2.gz	CZJBDMQNWJCIFS-RPWUZVMVSA-N	1	0	453.635	2.958	40	10		JFCBRO
COc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCC(C(N)=O)CC4)nc3)no2)c(O)c1	ZINC000035425364	560080061	/nfs/dbraw/zinc/08/00/61/560080061.db2.gz	WUTWITGBILBNPB-FQEVSTJZSA-N	1	0	478.553	2.885	40	10	biogenic,in-vitro	JFCBRO
C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1	ZINC000225555396	570005393	/nfs/dbraw/zinc/00/53/93/570005393.db2.gz	YJRZOYRSURHERB-FQEVSTJZSA-N	1	0	491.057	2.809	40	10		JFCBRO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(C)cc1	ZINC000020674513	195199206	/nfs/dbraw/zinc/19/92/06/195199206.db2.gz	BPZVDORBIOAIDR-FGZHOGPDSA-N	1	0	450.539	2.532	40	10		JFCBRO
CN(C)c1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](C3CCCCC3)CC2)cc1	ZINC000022928924	555980587	/nfs/dbraw/zinc/98/05/87/555980587.db2.gz	CZJBDMQNWJCIFS-BJKOFHAPSA-N	1	0	453.635	2.958	40	10		JFCBRO
Cc1cc(C)cc(N(CCCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1	ZINC000225870436	570025886	/nfs/dbraw/zinc/02/58/86/570025886.db2.gz	HIXOIFMEMIEUGG-UHFFFAOYSA-N	1	0	472.655	2.918	40	10		JFCBRO