smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[N@H+]1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@H]([C@H](OC)[C@@H]32)[C@@]12OC(C)(C)O[C@@H]1[C@H](OC)[C@H]1C[C@H]4[C@@H]2[C@H]1O	ZINC000095909906	560059279	/nfs/dbraw/zinc/05/92/79/560059279.db2.gz	VZNFSRNIOOSRLO-FFHFCRAYSA-N	1	1	493.641	1.271	1	0	biogenic,in-vitro	JDAFMO
CC[C@]12C=CC[N@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1C(=O)OC)[C@@H]32	ZINC000085541629	560071426	/nfs/dbraw/zinc/07/14/26/560071426.db2.gz	ITHNZGQTXZZCTI-IHCBHFTGSA-N	1	1	456.539	1.499	1	0	biogenic,in-vitro	JDAFMO
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)c1nccs1	ZINC000013491425	562969472	/nfs/dbraw/zinc/96/94/72/562969472.db2.gz	FMWCHLNJNPJODN-QYZOEREBSA-N	1	1	457.600	1.501	1	0		JDAFMO
NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)n2)cc1	ZINC000013588924	562977857	/nfs/dbraw/zinc/97/78/57/562977857.db2.gz	WVAGWWGCPIPVSM-UHFFFAOYSA-N	1	1	474.568	1.129	1	0		JDAFMO
CS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)n2)cc1	ZINC000013588922	562977884	/nfs/dbraw/zinc/97/78/84/562977884.db2.gz	MCGRVFVQNGSVIY-UHFFFAOYSA-N	1	1	473.580	1.885	1	0		JDAFMO
O=C1CC2(CC[C@@H](O)C2)CC(=O)N1CC[C@H](O)C[NH+]1CCN(c2nsc3ccccc32)CC1	ZINC000013650176	562981243	/nfs/dbraw/zinc/98/12/43/562981243.db2.gz	FEPIVRHFKXOYNY-MSOLQXFVSA-N	1	1	472.611	1.850	1	0		JDAFMO
NS(=O)(=O)c1cc(N2CC[NH+](C[C@H](O)COc3cccc4c3CCC(=O)N4)CC2)ccc1Cl	ZINC000013861222	563002361	/nfs/dbraw/zinc/00/23/61/563002361.db2.gz	HNDXPQRTWBTPFI-INIZCTEOSA-N	1	1	495.001	1.434	1	0		JDAFMO
CN(C)C(=O)[C@@H](c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1	ZINC000014963908	563008626	/nfs/dbraw/zinc/00/86/26/563008626.db2.gz	IKCRSTMIEXRFQJ-VDGAXYAQSA-N	1	1	462.547	1.557	1	0		JDAFMO
C[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1	ZINC000022866653	563017405	/nfs/dbraw/zinc/01/74/05/563017405.db2.gz	LYUDNLUSRNWADG-NRFANRHFSA-N	1	1	451.531	1.738	3	0		JDAFMO
CC[C@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OC(=O)N4CC[NH+](C)CC4)cc2cc1C3	ZINC000026649715	563031951	/nfs/dbraw/zinc/03/19/51/563031951.db2.gz	XYLYYRGBPXOAFE-AREMUKBSSA-N	1	1	490.516	1.826	1	0		JDAFMO
COC(=O)N1c2c(ccc(O)c2OC)[C@@]23CC[N@H+]4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43	ZINC000026670768	563033284	/nfs/dbraw/zinc/03/32/84/563033284.db2.gz	QMHWHFWJDPTIQE-ZNKILWFQSA-N	1	1	458.511	1.920	1	0		JDAFMO
NC(N)=[NH+]OCCCOc1cc(Cl)cc(C(=O)N(CCN2CCOCC2)CC2CC2)c1	ZINC000027198755	563041308	/nfs/dbraw/zinc/04/13/08/563041308.db2.gz	XSYAYGAFEMZIBD-UHFFFAOYSA-N	1	1	453.971	1.708	1	0		JDAFMO
NCC(=O)N1C[C@@H](C[NH3+])C[C@@H]1C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ncccc2c1	ZINC000027418893	563043674	/nfs/dbraw/zinc/04/36/74/563043674.db2.gz	DHRRGZFNINGIKE-CTUHWIOQSA-N	1	1	488.592	1.425	1	0		JDAFMO
COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4COc5cccc(OC)c5O4)CC3)nc(N)c2cc1OC	ZINC000027651129	563048617	/nfs/dbraw/zinc/04/86/17/563048617.db2.gz	NVZBKRGBGINCDK-FQEVSTJZSA-N	1	1	481.509	1.726	1	0		JDAFMO
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[NH+]1CCOCC1	ZINC000027988133	563053891	/nfs/dbraw/zinc/05/38/91/563053891.db2.gz	TYZMMQCZNRBREP-AREMUKBSSA-N	1	1	461.518	1.954	1	0		JDAFMO
CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1	ZINC000028468229	563065143	/nfs/dbraw/zinc/06/51/43/563065143.db2.gz	AFPXRCJVDFTWMT-JBACZVJFSA-N	1	1	451.506	1.399	1	0		JDAFMO
CN(C(=O)[C@H]1CCc2cc(S(N)(=O)=O)ccc2O1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000028530537	563068799	/nfs/dbraw/zinc/06/87/99/563068799.db2.gz	FNETXDSKTUEDMJ-CZTZKLFOSA-N	1	1	459.568	1.294	1	0		JDAFMO
CNS(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)O2	ZINC000028530735	563068906	/nfs/dbraw/zinc/06/89/06/563068906.db2.gz	BCTLSZQHWJZWPH-CZTZKLFOSA-N	1	1	459.568	1.165	1	0		JDAFMO
COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2c1=O	ZINC000028641529	563072639	/nfs/dbraw/zinc/07/26/39/563072639.db2.gz	KSDTZCWGQABBMQ-UHFFFAOYSA-N	1	1	465.554	1.114	1	0		JDAFMO
COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCOCC4)ccc3c2=O)c1	ZINC000028641684	563072721	/nfs/dbraw/zinc/07/27/21/563072721.db2.gz	OYDNGQKRYPYXRY-UHFFFAOYSA-N	1	1	452.511	1.199	1	0		JDAFMO
CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2ccccc2Cl)c3=O)CC1	ZINC000028642265	563072817	/nfs/dbraw/zinc/07/28/17/563072817.db2.gz	SMBGIIQUZARGBG-UHFFFAOYSA-N	1	1	469.973	1.759	1	0		JDAFMO
[NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccccn1)[NH2+]CC(=O)[O-]	ZINC000028706298	563075521	/nfs/dbraw/zinc/07/55/21/563075521.db2.gz	NYKOPIYZICLSFY-RTWAWAEBSA-N	1	1	487.988	1.477	1	0		JDAFMO
NC(=[NH2+])NCCC[C@@H](NC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(=O)[O-]	ZINC000028707162	563075658	/nfs/dbraw/zinc/07/56/58/563075658.db2.gz	IVISQVQWPLFQDL-HXUWFJFHSA-N	1	1	452.559	1.820	1	0		JDAFMO
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[NH2+]CCC(=O)[O-])c1Br	ZINC000029400939	563102463	/nfs/dbraw/zinc/10/24/63/563102463.db2.gz	LYPFHNRKLDJOLS-UHFFFAOYSA-N	1	1	454.325	1.836	1	0		JDAFMO
COc1ccc2ncc(F)c(CC[N@@H+]3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1	ZINC000034111149	563112180	/nfs/dbraw/zinc/11/21/80/563112180.db2.gz	ZVNXZBKZPNNNOA-AZUAARDMSA-N	1	1	469.517	1.711	1	0		JDAFMO
COc1ccc2ncc(F)c(CC[N@H+]3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1	ZINC000034111149	563112181	/nfs/dbraw/zinc/11/21/81/563112181.db2.gz	ZVNXZBKZPNNNOA-AZUAARDMSA-N	1	1	469.517	1.711	1	0		JDAFMO
O=C1c2ccccc2C(=O)N1[C@H]1CCC(=O)N(CSC(=S)NCC[NH+]2CCCCC2)C1=O	ZINC000040393633	563138534	/nfs/dbraw/zinc/13/85/34/563138534.db2.gz	ZKWXGZQPYQLBIS-KRWDZBQOSA-N	1	1	474.608	1.851	1	0		JDAFMO
CN1C(=O)[C@H](O)[C@H](O)[C@H]1C[NH2+][C@@H](COC(=O)c1ccc(Br)cc1)c1ccccc1	ZINC000040916920	563155707	/nfs/dbraw/zinc/15/57/07/563155707.db2.gz	LKHOPRZQBRZOTI-WJFTUGDTSA-N	1	1	463.328	1.499	1	0		JDAFMO
CC(=O)c1c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cccc1N1CC[NH+](C)CC1	ZINC000049088985	563201785	/nfs/dbraw/zinc/20/17/85/563201785.db2.gz	AWRGMQGBSTVGKQ-UHFFFAOYSA-N	1	1	460.542	1.773	1	0		JDAFMO
CCCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000058475264	563206537	/nfs/dbraw/zinc/20/65/37/563206537.db2.gz	VSKUDKZDADPATC-YIYNBYOBSA-N	1	1	482.577	1.951	1	0		JDAFMO
CC[N@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@H]6OC)OCO[C@]5([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000070454563	560048193	/nfs/dbraw/zinc/04/81/93/560048193.db2.gz	ZXIRRKBJKCADDR-RDUVOFQVSA-N	1	1	493.641	1.945	1	0	biogenic,in-vitro	JDAFMO
CC[N@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@]5(C[C@H]6OC)OCO[C@]5([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000070454564	560048196	/nfs/dbraw/zinc/04/81/96/560048196.db2.gz	WWIDDPZEOXMSQE-SGNWYNFLSA-N	1	1	479.614	1.291	1	0	biogenic,in-vitro	JDAFMO
O=c1[nH]cc(CO)c(=O)n1CCC[NH+]1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1	ZINC000000839994	562919236	/nfs/dbraw/zinc/91/92/36/562919236.db2.gz	SDHKUGRGWQZRIK-UHFFFAOYSA-N	1	1	460.428	1.321	1	0		JDAFMO
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C	ZINC000000840699	562919292	/nfs/dbraw/zinc/91/92/92/562919292.db2.gz	IAUCJCVFWZNVBL-UHFFFAOYSA-N	1	1	455.540	1.701	1	0		JDAFMO
COCC[N@H+](CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1	ZINC000009530034	562956456	/nfs/dbraw/zinc/95/64/56/562956456.db2.gz	LOYJTPWEQUHBBL-UXHICEINSA-N	1	1	492.623	1.838	3	0		JDAFMO
COCC[N@@H+](CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1	ZINC000009530034	562956457	/nfs/dbraw/zinc/95/64/57/562956457.db2.gz	LOYJTPWEQUHBBL-UXHICEINSA-N	1	1	492.623	1.838	3	0		JDAFMO
CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CC[NH+](CC)CC4)cc3)nc2c1=O	ZINC000013473006	562966091	/nfs/dbraw/zinc/96/60/91/562966091.db2.gz	GXXUBSFHBWUPBT-UHFFFAOYSA-N	1	1	454.531	1.423	1	0		JDAFMO
O=C1CC2(CC[C@H](O)C2)CC(=O)N1CC[C@H](O)C[NH+]1CCN(c2nsc3ccccc32)CC1	ZINC000013650178	562981254	/nfs/dbraw/zinc/98/12/54/562981254.db2.gz	FEPIVRHFKXOYNY-ROUUACIJSA-N	1	1	472.611	1.850	1	0		JDAFMO
CN(C(=O)Cc1ccc(CCNS(C)(=O)=O)cc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000013981149	563005184	/nfs/dbraw/zinc/00/51/84/563005184.db2.gz	KTAVXLZYDREVGZ-XZOQPEGZSA-N	1	1	459.612	1.587	1	0		JDAFMO
COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1c[nH]c(N)[nH+]1)=NO2	ZINC000014683662	563006132	/nfs/dbraw/zinc/00/61/32/563006132.db2.gz	NBOVGEUANNHLCZ-DOMZBBRYSA-N	1	1	491.140	1.072	1	0		JDAFMO
O=C(CN(CCC[NH+]1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1	ZINC000019941121	563015514	/nfs/dbraw/zinc/01/55/14/563015514.db2.gz	VIHXFKZKQXPHRD-UHFFFAOYSA-N	1	1	487.580	1.479	3	0		JDAFMO
O=c1[nH]c2c(s1)c(CC[NH2+]CCNS(=O)(=O)CCOCCc1ccccc1)ccc2O	ZINC000025422003	563020456	/nfs/dbraw/zinc/02/04/56/563020456.db2.gz	VXYYTAZKGAMUBG-UHFFFAOYSA-N	1	1	465.597	1.606	1	0		JDAFMO
CC[N@H+]1CCC[C@H]1CNC(=O)c1c(I)c(S(N)(=O)=O)ccc1OC	ZINC000026376795	563026247	/nfs/dbraw/zinc/02/62/47/563026247.db2.gz	HCKMONAVUWHQOT-JTQLQIEISA-N	1	1	467.329	1.161	1	0	in-vivo	JDAFMO
COC(=O)N1c2c(cccc2OC)[C@@]23CC[N@H+]4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43	ZINC000026663085	563032822	/nfs/dbraw/zinc/03/28/22/563032822.db2.gz	HFFFKDJIGLVQMK-BAQUWZKJSA-N	1	1	458.511	1.185	1	0		JDAFMO
CS(=O)(=O)Nc1ccc(CC[NH+]2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1	ZINC000026728159	563034086	/nfs/dbraw/zinc/03/40/86/563034086.db2.gz	GQXZHMOYBHBWAY-UHFFFAOYSA-N	1	1	480.612	1.430	1	0		JDAFMO
COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5ccc(C(C)=O)cc5O4)CC3)nc(N)c2cc1OC	ZINC000027651574	563048730	/nfs/dbraw/zinc/04/87/30/563048730.db2.gz	MQOYDXBZVVBTKL-JOCHJYFZSA-N	1	1	493.520	1.920	1	0		JDAFMO
Cn1c2ncn(CCC(=O)N3CC[NH+](CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027712887	563049950	/nfs/dbraw/zinc/04/99/50/563049950.db2.gz	VPSZUBJHXSIHHF-UHFFFAOYSA-N	1	1	470.599	1.150	1	0		JDAFMO
Cc1[nH+]c(N)ccc1CC(=O)CN1CCCC[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1=O	ZINC000027865314	563052321	/nfs/dbraw/zinc/05/23/21/563052321.db2.gz	PPPVZDLBHIHSNX-FQEVSTJZSA-N	1	1	472.567	1.378	1	0		JDAFMO
O=C(NCCC[NH+]1CCOCC1)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1	ZINC000028339182	563060238	/nfs/dbraw/zinc/06/02/38/563060238.db2.gz	YWTBRUWAKINYSN-VWLOTQADSA-N	1	1	479.625	1.968	1	0		JDAFMO
COc1cccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCN(C)CC4)ccc3c2=O)c1	ZINC000028640985	563072272	/nfs/dbraw/zinc/07/22/72/563072272.db2.gz	JZEONRFMLKGMBW-UHFFFAOYSA-N	1	1	451.527	1.055	1	0		JDAFMO
CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2ccccc2F)c3=O)CC1	ZINC000028641172	563072414	/nfs/dbraw/zinc/07/24/14/563072414.db2.gz	ZPEJXWBLJUDJQF-UHFFFAOYSA-N	1	1	453.518	1.245	1	0		JDAFMO
C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@@H+](C)[C@H](C)[C@H](O)c1ccccc1	ZINC000029039823	563091299	/nfs/dbraw/zinc/09/12/99/563091299.db2.gz	BVVNIEMHJMWNCD-RFZJPIJTSA-N	1	1	453.547	1.802	1	0		JDAFMO
C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@@H+](C)[C@@H](C)[C@H](O)c1ccccc1	ZINC000029039831	563091304	/nfs/dbraw/zinc/09/13/04/563091304.db2.gz	BVVNIEMHJMWNCD-ALGWMNEGSA-N	1	1	453.547	1.802	1	0		JDAFMO
Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@H+](Cc2ccc(O)c(N)c2)C1	ZINC000029125646	563094824	/nfs/dbraw/zinc/09/48/24/563094824.db2.gz	SGCIAOLKXTXQDD-CQSZACIVSA-N	1	1	451.449	1.696	1	0		JDAFMO
COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(O)c1)N(C)[C@H]2c1cccc(O)c1	ZINC000034209477	563112532	/nfs/dbraw/zinc/11/25/32/563112532.db2.gz	TYWLIXICQKUFQP-OTLGMJNYSA-N	1	1	468.506	1.659	1	0		JDAFMO
CCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5	ZINC000036215763	563124237	/nfs/dbraw/zinc/12/42/37/563124237.db2.gz	FYVHDSBKRNGWEH-DQZVVGIESA-N	1	1	468.550	1.560	1	0		JDAFMO
NC(=[NH2+])c1ccc(CNC(=O)CCN2c3ccccc3SC[C@H]([NH2+]CC(=O)[O-])C2=O)cc1	ZINC000043020493	563164996	/nfs/dbraw/zinc/16/49/96/563164996.db2.gz	SIWZMTQGCVYGLS-INIZCTEOSA-N	1	1	455.540	1.159	1	0		JDAFMO
COc1ccc2nccc(CC[N@H+]3C[C@@H](O)[C@@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1	ZINC000045195872	563177705	/nfs/dbraw/zinc/17/77/05/563177705.db2.gz	LKLIKCWTSLVFQZ-QFBILLFUSA-N	1	1	480.594	1.703	1	0		JDAFMO
COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](CNCc4cc(F)c5c(c4)NC(=O)CO5)C3)c2n1	ZINC000045201264	563178048	/nfs/dbraw/zinc/17/80/48/563178048.db2.gz	KYVCLFDJKILBJZ-YCRPNKLZSA-N	1	1	499.518	1.873	1	0		JDAFMO
COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](O)[C@@H](CNCc4cc(F)c5c(c4)NC(=O)CO5)C3)c2n1	ZINC000045201264	563178049	/nfs/dbraw/zinc/17/80/49/563178049.db2.gz	KYVCLFDJKILBJZ-YCRPNKLZSA-N	1	1	499.518	1.873	1	0		JDAFMO
Cn1c2ccccc2c2nnc(Sc3nc(N4CCN(C)CC4)nc(N4CC[NH+](C)CC4)n3)nc21	ZINC000049735194	563203238	/nfs/dbraw/zinc/20/32/38/563203238.db2.gz	HHFUPZTXWAOEJP-UHFFFAOYSA-N	1	1	491.629	1.356	1	0		JDAFMO
CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000053261909	563205458	/nfs/dbraw/zinc/20/54/58/563205458.db2.gz	CZRUZDAXOWSVEH-RBBKRZOGSA-N	1	1	460.600	1.414	1	0		JDAFMO
CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000053267992	563205483	/nfs/dbraw/zinc/20/54/83/563205483.db2.gz	BLMDGUGNBCFZME-FCHUYYIVSA-N	1	1	460.600	1.414	1	0		JDAFMO
COC(=O)/C=C\C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000058485971	563206608	/nfs/dbraw/zinc/20/66/08/563206608.db2.gz	PQKHESYTSKMWFP-GNVGSYGNSA-N	1	1	454.523	1.170	1	0		JDAFMO
CC(=O)NCCNc1nc2cc(-c3ccc(C(=O)N4CC[NH+](C)CC4)cc3)sc2c(=O)n1C	ZINC000061903131	563210038	/nfs/dbraw/zinc/21/00/38/563210038.db2.gz	CFMQADMUXIJDRW-UHFFFAOYSA-N	1	1	468.583	1.598	3	0		JDAFMO
COC(=O)CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000095921301	574805463	/nfs/dbraw/zinc/80/54/63/574805463.db2.gz	PGIBGSVRAVGQMY-OIUZVZFJSA-N	1	1	456.539	1.394	1	0	in-vitro	JDAFMO
NC(=[NH2+])c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1	ZINC000013765409	581097309	/nfs/dbraw/zinc/09/73/09/581097309.db2.gz	ZVDMTWWOKZXJOE-JOCHJYFZSA-N	1	1	465.579	1.445	1	0		JDAFMO
Cc1c(C(=O)NCCC[NH+]2CCN(C)CC2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12	ZINC000022810578	525610013	/nfs/dbraw/zinc/61/00/13/525610013.db2.gz	BTRVCQYILCUYGX-KRWDZBQOSA-N	1	1	488.658	1.535	1	0		JDAFMO
Cc1c(C(=O)NCCC[NH+]2CCN(C)CC2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12	ZINC000022810586	525610459	/nfs/dbraw/zinc/61/04/59/525610459.db2.gz	BTRVCQYILCUYGX-QGZVFWFLSA-N	1	1	488.658	1.535	1	0		JDAFMO
CC[C@]12C=CC[N@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1C(=O)OC)[C@@H]32	ZINC000019864844	560094194	/nfs/dbraw/zinc/09/41/94/560094194.db2.gz	ITHNZGQTXZZCTI-UXNNLGHWSA-N	1	1	456.539	1.499	1	0	biogenic,in-vitro	JDAFMO
COC(=O)/C=C/C(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000002539826	562925645	/nfs/dbraw/zinc/92/56/45/562925645.db2.gz	PQKHESYTSKMWFP-BEEKOEITSA-N	1	1	454.523	1.170	1	0		JDAFMO
CC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCC([N@@H+](C)C[C@@H]4CCCO4)CC3)CC2)CC1	ZINC000006577286	562937721	/nfs/dbraw/zinc/93/77/21/562937721.db2.gz	ZXOLJXKZLCDVJP-QFIPXVFZSA-N	1	1	470.680	1.777	3	0	aggregator	JDAFMO
COCCn1nnnc1CN(CCC[NH+]1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	ZINC000008670111	562949035	/nfs/dbraw/zinc/94/90/35/562949035.db2.gz	CQGNRONIRSOMDO-UHFFFAOYSA-N	1	1	469.590	1.915	3	0		JDAFMO
CN(C)c1c[nH]c(=O)n(CCC[NH+]2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O	ZINC000013490004	562969074	/nfs/dbraw/zinc/96/90/74/562969074.db2.gz	HJESDLDLPTXZBL-UHFFFAOYSA-N	1	1	473.471	1.895	1	0		JDAFMO
O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)CCCOCCc1nccs1)ccc2O	ZINC000013524281	562971222	/nfs/dbraw/zinc/97/12/22/562971222.db2.gz	DEYJSXOMIQFTCS-UHFFFAOYSA-N	1	1	471.626	1.948	1	0		JDAFMO
O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)NCCOCCc1ccccc1)ccc2O	ZINC000013524325	562971293	/nfs/dbraw/zinc/97/12/93/562971293.db2.gz	YXGMFKWLOJRDOZ-UHFFFAOYSA-N	1	1	465.597	1.606	1	0		JDAFMO
O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)NCCOCc1ccccc1)ccc2O	ZINC000013524390	562971345	/nfs/dbraw/zinc/97/13/45/562971345.db2.gz	MQZAFDVZOYYMIN-UHFFFAOYSA-N	1	1	465.597	1.954	1	0		JDAFMO
O=C1CC2(CC[C@H](O)C2)CC(=O)N1CC[C@@H](O)C[NH+]1CCN(c2nsc3ccccc32)CC1	ZINC000013650179	562981262	/nfs/dbraw/zinc/98/12/62/562981262.db2.gz	FEPIVRHFKXOYNY-ZWKOTPCHSA-N	1	1	472.611	1.850	1	0		JDAFMO
COc1ccccc1OCC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)CC1	ZINC000013782855	562992715	/nfs/dbraw/zinc/99/27/15/562992715.db2.gz	LPHYFVMMGUVREO-UHFFFAOYSA-N	1	1	453.499	1.965	1	0		JDAFMO
COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1	ZINC000013813887	562996064	/nfs/dbraw/zinc/99/60/64/562996064.db2.gz	TYWLIXICQKUFQP-YQXZIBMNSA-N	1	1	468.506	1.659	1	0		JDAFMO
CN(C(=O)Cc1ccc(CCCNS(C)(=O)=O)cc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000013980738	563005231	/nfs/dbraw/zinc/00/52/31/563005231.db2.gz	RBRBCXNJRWVVGC-BJKOFHAPSA-N	1	1	473.639	1.977	1	0		JDAFMO
CN(C)C(=O)[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1	ZINC000014947843	563006864	/nfs/dbraw/zinc/00/68/64/563006864.db2.gz	PMAFVWONXLLPOZ-JBACZVJFSA-N	1	1	461.559	1.827	1	0		JDAFMO
CS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1	ZINC000014948497	563006904	/nfs/dbraw/zinc/00/69/04/563006904.db2.gz	SFTSSOGQVJWKJX-XEGUGMAKSA-N	1	1	460.915	1.157	1	0		JDAFMO
C[C@@H](C(=O)N1CC[NH+](C)CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	ZINC000014950150	563007144	/nfs/dbraw/zinc/00/71/44/563007144.db2.gz	JMIVLNOCPDITSR-YWZLYKJASA-N	1	1	479.002	1.535	1	0		JDAFMO
CC(C)CCNC(=O)CN(CCC[NH+]1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	ZINC000019941080	563015522	/nfs/dbraw/zinc/01/55/22/563015522.db2.gz	ZDNCTUQHGJQAFO-UHFFFAOYSA-N	1	1	475.569	1.192	3	0		JDAFMO
C[NH+]1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1	ZINC000020286457	563016016	/nfs/dbraw/zinc/01/60/16/563016016.db2.gz	SQXQDBCVYSPIAD-NRFANRHFSA-N	1	1	456.568	1.235	3	0	aggregator	JDAFMO
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CC[NH+](Cc2ccccc2)CC1	ZINC000020284972	563016038	/nfs/dbraw/zinc/01/60/38/563016038.db2.gz	BQOHUIAAHZVAPQ-JOCHJYFZSA-N	1	1	486.594	1.779	3	0		JDAFMO
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCOc1ccccc1	ZINC000026839995	563036727	/nfs/dbraw/zinc/03/67/27/563036727.db2.gz	BYZHHLUMYCKODU-TWFHAPMSSA-N	1	1	455.536	1.813	1	0		JDAFMO
NCC(=O)N1C[C@@H]([NH3+])C[C@@H]1C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1	ZINC000027420683	563043748	/nfs/dbraw/zinc/04/37/48/563043748.db2.gz	BAQYEKCKARQNPL-WWPVKYPJSA-N	1	1	474.565	1.178	1	0		JDAFMO
C[C@@H](C(=O)N1CC[NH+](CCCSc2ccccc2)CC1)n1cnc2c1c(=O)n(C)c(=O)n2C	ZINC000027720878	563050263	/nfs/dbraw/zinc/05/02/63/563050263.db2.gz	OVAFOBRNGFNGOH-KRWDZBQOSA-N	1	1	470.599	1.321	1	0		JDAFMO
Cc1ccc(SCCCN2CC[NH+](CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	ZINC000027731029	563050684	/nfs/dbraw/zinc/05/06/84/563050684.db2.gz	WTCWDZOVGUDFOK-UHFFFAOYSA-N	1	1	470.643	1.932	1	0		JDAFMO
COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1	ZINC000028118282	563056651	/nfs/dbraw/zinc/05/66/51/563056651.db2.gz	TYWLIXICQKUFQP-OUYJLQGDSA-N	1	1	468.506	1.659	1	0		JDAFMO
CN(CC[NH+]1CCN(c2ccc(F)cc2F)CC1)c1nc2nc(-c3ccco3)nn2c(N)n1	ZINC000028379175	563062754	/nfs/dbraw/zinc/06/27/54/563062754.db2.gz	DKCOTCJUXKLWCS-UHFFFAOYSA-N	1	1	455.473	1.898	1	0		JDAFMO
[NH3+]CC[C@@H](NC(=O)c1ccc(-c2cccc(NC(=O)c3ccccn3)c2)o1)C(=O)N1CCNCC1	ZINC000028391727	563063575	/nfs/dbraw/zinc/06/35/75/563063575.db2.gz	OGYNAVSIHRYUOX-HXUWFJFHSA-N	1	1	476.537	1.473	1	0		JDAFMO
CN(C(=O)[C@@H]1Cc2cccc(NS(C)(=O)=O)c2O1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000028530733	563068872	/nfs/dbraw/zinc/06/88/72/563068872.db2.gz	YAPVIJGWCDQIJZ-TYPHKJRUSA-N	1	1	459.568	1.628	1	0		JDAFMO
COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2c1=O	ZINC000028641486	563072557	/nfs/dbraw/zinc/07/25/57/563072557.db2.gz	GOLKKERLQGMKGB-UHFFFAOYSA-N	1	1	452.511	1.199	1	0		JDAFMO
Nc1[nH]cc(CCNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(N)c2)[nH+]1	ZINC000028709953	563076042	/nfs/dbraw/zinc/07/60/42/563076042.db2.gz	YJGBXIXYLSGQKV-UHFFFAOYSA-N	1	1	456.938	1.775	1	0		JDAFMO
CN(C)S(=O)(=O)c1cc2c(cc1CC(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)OCO2	ZINC000029042550	563091823	/nfs/dbraw/zinc/09/18/23/563091823.db2.gz	QHBZVLDXKCSSNW-VQTJNVASSA-N	1	1	489.594	1.474	1	0		JDAFMO
CS(=O)(=O)N(CCNS(=O)(=O)c1ccccc1)[C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1	ZINC000029487949	563105668	/nfs/dbraw/zinc/10/56/68/563105668.db2.gz	MTXBACSVBMJQHO-KNQAVFIVSA-N	1	1	463.625	1.988	1	0		JDAFMO
COc1ccc2c(c1)N(CC[NH+]1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CC2	ZINC000034845901	563116811	/nfs/dbraw/zinc/11/68/11/563116811.db2.gz	QOFAUIFSWFPIDC-UHFFFAOYSA-N	1	1	465.554	1.955	1	0		JDAFMO
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCC[N@H+]1C[C@@H](O)[C@H](O)[C@@H](CO)C1	ZINC000036184817	563123790	/nfs/dbraw/zinc/12/37/90/563123790.db2.gz	FPNYWTGAMVGVQB-IHLLOCCUSA-N	1	1	479.643	1.390	1	0		JDAFMO
CCCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5	ZINC000036215760	563124235	/nfs/dbraw/zinc/12/42/35/563124235.db2.gz	VSKUDKZDADPATC-MFNXQVDISA-N	1	1	482.577	1.951	1	0		JDAFMO
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]1OC(=O)c2ccccc21	ZINC000036386993	563129024	/nfs/dbraw/zinc/12/90/24/563129024.db2.gz	SOROUYSPFADXSN-DLFUNHFGSA-N	1	1	481.530	1.646	1	0		JDAFMO
COCCOc1cnc2c(c1)C[N@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2	ZINC000038481205	563134862	/nfs/dbraw/zinc/13/48/62/563134862.db2.gz	WTVGRQMKZKEDRJ-UHFFFAOYSA-N	1	1	475.513	1.795	1	0		JDAFMO
CN(CC[NH+]1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cnco3)nn2c(N)n1	ZINC000040935418	563157712	/nfs/dbraw/zinc/15/77/12/563157712.db2.gz	IOXYCIDLLJVUPF-UHFFFAOYSA-N	1	1	455.473	1.898	1	0		JDAFMO
NC(=[NH2+])c1ccc(CNC(=O)CCN2c3ccccc3SC[C@@H]([NH2+]CC(=O)[O-])C2=O)cc1	ZINC000043020490	563164954	/nfs/dbraw/zinc/16/49/54/563164954.db2.gz	SIWZMTQGCVYGLS-MRXNPFEDSA-N	1	1	455.540	1.159	1	0		JDAFMO
Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CC[N@H+](C3CC3)CC2(C)C)cc1	ZINC000043169898	563168006	/nfs/dbraw/zinc/16/80/06/563168006.db2.gz	VHJKPIKQKYEFLV-UXHICEINSA-N	1	1	460.600	1.725	1	0		JDAFMO
O=c1cnc2ccc(F)c3c2n1C[C@H]3C[NH+]1CCC(NCc2cc3c(nn2)OCCO3)CC1	ZINC000043175572	563168138	/nfs/dbraw/zinc/16/81/38/563168138.db2.gz	FZGJMHRVDWQTDA-CQSZACIVSA-N	1	1	452.490	1.448	1	0		JDAFMO
COc1ccc2nccc(CC[N@@H+]3C[C@@H](CNCc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1	ZINC000045195875	563177688	/nfs/dbraw/zinc/17/76/88/563177688.db2.gz	LKLIKCWTSLVFQZ-VQIMIIECSA-N	1	1	480.594	1.703	1	0		JDAFMO
CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3[nH+]ccn3CC3CC3)C[C@H]2C)cn1	ZINC000045283914	563183528	/nfs/dbraw/zinc/18/35/28/563183528.db2.gz	CBFBVKRYRFGNRU-CVEARBPZSA-N	1	1	456.547	1.561	1	0		JDAFMO
O=C(NCCCN1CCOCC1)C(=O)N1CCN(CCNc2cc[nH+]c3cc(Cl)ccc23)CC1	ZINC000045353553	563192134	/nfs/dbraw/zinc/19/21/34/563192134.db2.gz	UVCYDUQCSKVNFX-UHFFFAOYSA-N	1	1	489.020	1.283	1	0		JDAFMO
CC[NH+](CC)CC(=O)O[C@H]1[C@]23O[C@H]2C[C@H]2C4=C(CC[C@@H]2[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4	ZINC000049762067	563203351	/nfs/dbraw/zinc/20/33/51/563203351.db2.gz	ZJGIVXSZFRPWGE-LOGPOTQBSA-N	1	1	459.539	1.606	1	0		JDAFMO
C[N@@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)[C@H]1CCCOC1	ZINC000058590243	563208040	/nfs/dbraw/zinc/20/80/40/563208040.db2.gz	ACLQXZYEHGWULL-BJLQDIEVSA-N	1	1	467.611	1.086	1	0		JDAFMO
COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(O)cc1)N(C)[C@H]2c1ccc(O)cc1	ZINC000058662367	563208691	/nfs/dbraw/zinc/20/86/91/563208691.db2.gz	LVSYUBVMKIAVCP-OTLGMJNYSA-N	1	1	468.506	1.659	1	0		JDAFMO
CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCC[NH+]1CCN(c2ccccc2)CC1	ZINC000059833487	563209297	/nfs/dbraw/zinc/20/92/97/563209297.db2.gz	RNGWCRYKZICRMB-HXUWFJFHSA-N	1	1	450.630	1.989	3	0	aggregator	JDAFMO
CC[N@H+]1C[C@]2(OC(C)=O)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@H]([C@@H]13)[C@@H](OC)[C@@H]42	ZINC000095909399	560059838	/nfs/dbraw/zinc/05/98/38/560059838.db2.gz	QJFLONCXTWEFKX-JOOOJOJBSA-N	1	1	479.614	1.479	1	0	biogenic,in-vitro	JDAFMO
CC[N@H+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14	ZINC000085489097	560075631	/nfs/dbraw/zinc/07/56/31/560075631.db2.gz	RVSYWRBZSPBTQV-DKHSYLGWSA-N	1	1	479.614	1.073	1	0	biogenic,in-vitro	JDAFMO
NC(=[NH2+])NCCC[C@H](NCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000013440170	562963012	/nfs/dbraw/zinc/96/30/12/562963012.db2.gz	WJDGOUONVAEKJN-GOTSBHOMSA-N	1	1	488.596	1.583	1	0		JDAFMO
NC(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)n2)cc1	ZINC000013588909	562977840	/nfs/dbraw/zinc/97/78/40/562977840.db2.gz	RQVWZQXRUZATFL-UHFFFAOYSA-N	1	1	453.528	1.972	1	0		JDAFMO
CS(=O)(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)n2)cc1	ZINC000013588921	562977855	/nfs/dbraw/zinc/97/78/55/562977855.db2.gz	MAFLHOXURZCIKH-UHFFFAOYSA-N	1	1	488.595	1.853	1	0		JDAFMO
COCCCNC(=O)CNc1[nH+]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	ZINC000013676895	562983568	/nfs/dbraw/zinc/98/35/68/562983568.db2.gz	QSFORVZMKKXVJK-DVHMWJAFSA-N	1	1	455.515	1.302	1	0		JDAFMO
C[NH+]1CCN(C(=O)c2ccc(N3CC(=O)N(S(=O)(=O)c4ccc(Cl)cc4)C3=O)cc2)CC1	ZINC000013763638	562990452	/nfs/dbraw/zinc/99/04/52/562990452.db2.gz	FPCATIWUNJFGBZ-UHFFFAOYSA-N	1	1	476.942	1.885	1	0		JDAFMO
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OC(=O)N4CC[NH+](C)CC4)cc2cc1C3	ZINC000013832883	563000135	/nfs/dbraw/zinc/00/01/35/563000135.db2.gz	XYLYYRGBPXOAFE-SANMLTNESA-N	1	1	490.516	1.826	1	0		JDAFMO
Cc1ccc(S(=O)(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc1	ZINC000014963911	563008679	/nfs/dbraw/zinc/00/86/79/563008679.db2.gz	JGWISRNSWGZKGA-NYVOZVTQSA-N	1	1	490.601	1.890	1	0		JDAFMO
CCOC(=O)CC[NH+]1CCN(C[C@@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1	ZINC000026488279	563028429	/nfs/dbraw/zinc/02/84/29/563028429.db2.gz	AHOXLNQGJUNVGF-GOSISDBHSA-N	1	1	461.519	1.264	1	0		JDAFMO
COc1ccc2c(c1)OC[C@@H](C(=O)N1CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC1)O2	ZINC000027650261	563048583	/nfs/dbraw/zinc/04/85/83/563048583.db2.gz	RRIDWOCNSSODKC-NRFANRHFSA-N	1	1	481.509	1.726	1	0		JDAFMO
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[NH+]1CCOCC1	ZINC000027988128	563053825	/nfs/dbraw/zinc/05/38/25/563053825.db2.gz	TYZMMQCZNRBREP-SANMLTNESA-N	1	1	461.518	1.954	1	0		JDAFMO
COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(O)cc1)N(C)[C@@H]2c1ccc(O)cc1	ZINC000028105801	563056247	/nfs/dbraw/zinc/05/62/47/563056247.db2.gz	LVSYUBVMKIAVCP-OUYJLQGDSA-N	1	1	468.506	1.659	1	0		JDAFMO
N[C@@H](CCCC[NH3+])C(=O)CNN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	ZINC000028390186	563063506	/nfs/dbraw/zinc/06/35/06/563063506.db2.gz	HDXDVLLGSHXNBI-GMAHTHKFSA-N	1	1	451.571	1.942	1	0		JDAFMO
CCOC(=O)/C(=C(\COC(=O)[C@@H]([NH3+])CO)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1	ZINC000028475197	563065931	/nfs/dbraw/zinc/06/59/31/563065931.db2.gz	HKVKEYQXFBIGHD-YTVAGWOFSA-N	1	1	483.489	1.705	1	0		JDAFMO
CNS(=O)(=O)c1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)O2	ZINC000028530414	563068752	/nfs/dbraw/zinc/06/87/52/563068752.db2.gz	ACGXEHCYMVMMDU-XKCSPQBFSA-N	1	1	473.595	1.555	1	0		JDAFMO
CN(C(=O)[C@@H]1CCc2cc(S(N)(=O)=O)ccc2O1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000028530535	563068772	/nfs/dbraw/zinc/06/87/72/563068772.db2.gz	FNETXDSKTUEDMJ-DWLFOUALSA-N	1	1	459.568	1.294	1	0		JDAFMO
CN(C(=O)[C@H]1CCc2cc(CNS(C)(=O)=O)ccc2O1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000028530729	563068902	/nfs/dbraw/zinc/06/89/02/563068902.db2.gz	DRIJKZBDCJQFOM-WMTXJRDZSA-N	1	1	487.622	1.696	1	0		JDAFMO
COc1cc(-c2ccc(N3C(=N)NC(=[NH2+])NC3(C)C)c(OC)c2)ccc1N1C(=N)NC(=N)NC1(C)C	ZINC000029464315	563103912	/nfs/dbraw/zinc/10/39/12/563103912.db2.gz	XDCKIPJQNKSPNZ-UHFFFAOYSA-N	1	1	492.588	1.742	1	0		JDAFMO
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@@H]1OC(=O)c2ccccc21	ZINC000031982536	563109223	/nfs/dbraw/zinc/10/92/23/563109223.db2.gz	SOROUYSPFADXSN-BYTCWBLFSA-N	1	1	481.530	1.646	1	0		JDAFMO
C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000036378347	563127362	/nfs/dbraw/zinc/12/73/62/563127362.db2.gz	XGAFTEPUHLJPJJ-KBPBESRZSA-N	1	1	467.567	1.439	3	0		JDAFMO
O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1	ZINC000036378342	563127393	/nfs/dbraw/zinc/12/73/93/563127393.db2.gz	TYRKUDGBEXQCNN-NRFANRHFSA-N	1	1	475.549	1.976	3	0		JDAFMO
COC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3[nH+]c(N)nc(N)c3c2)cc1)C(=O)OC	ZINC000040420466	563141325	/nfs/dbraw/zinc/14/13/25/563141325.db2.gz	SCGNYAZYQBBLSX-SFHVURJKSA-N	1	1	466.498	1.631	1	0		JDAFMO
COC(=O)CC[C@@H](NC(=O)c1ccc(CNc2ccc3[nH+]c(N)nc(N)c3c2)cc1)C(=O)OC	ZINC000040866210	563151150	/nfs/dbraw/zinc/15/11/50/563151150.db2.gz	SCGNYAZYQBBLSX-GOSISDBHSA-N	1	1	466.498	1.631	1	0		JDAFMO
Cc1c[nH]c2nc[nH+]c(N3CCN(C(=O)Nc4cccc(C(=O)NC(CO)CO)c4)[C@@H](C)C3)c12	ZINC000045302532	563186448	/nfs/dbraw/zinc/18/64/48/563186448.db2.gz	KJFJUZUMQQERFW-HNNXBMFYSA-N	1	1	467.530	1.092	1	0		JDAFMO
COC(=O)[C@H](CC(C)C)N1C[C@@]2(C)O[C@H](C(=O)N3CC[NH+](Cc4ccccc4)CC3)[C@H](O2)C1=O	ZINC000045339507	563191073	/nfs/dbraw/zinc/19/10/73/563191073.db2.gz	UGILCGDAGVKHSD-UKDJSQQHSA-N	1	1	473.570	1.261	1	0		JDAFMO
COC(=O)[C@H](CC(C)C)N1C[C@@]2(C)O[C@H](C(=O)N3CC[NH+](CCc4ccccc4)CC3)[C@H](O2)C1=O	ZINC000045370049	563193583	/nfs/dbraw/zinc/19/35/83/563193583.db2.gz	BAVLYTYCHUMMSR-YGWSKSRPSA-N	1	1	487.597	1.303	1	0		JDAFMO
C[C@@H]1C[N@H+](CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1	ZINC000141554238	581094920	/nfs/dbraw/zinc/09/49/20/581094920.db2.gz	HLKTZTOQJFCERL-RDTXWAMCSA-N	1	1	463.522	1.807	1	0		JDAFMO
C[C@@H]1C[N@@H+](CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1	ZINC000141554238	581094921	/nfs/dbraw/zinc/09/49/21/581094921.db2.gz	HLKTZTOQJFCERL-RDTXWAMCSA-N	1	1	463.522	1.807	1	0		JDAFMO
COc1cc2[nH+]c(N3CCN(C(=O)COc4c(OC)cccc4OC)CC3)nc(N)c2cc1OC	ZINC000003939113	562930230	/nfs/dbraw/zinc/93/02/30/562930230.db2.gz	TVKDDIPFFFMLKI-UHFFFAOYSA-N	1	1	483.525	1.974	1	0		JDAFMO
COC(CNC(=O)c1ccc(C(=O)N2CCN(c3[nH+]cccc3NC(C)C)CC2)nc1)OC	ZINC000003981836	562931473	/nfs/dbraw/zinc/93/14/73/562931473.db2.gz	FXOQZOKLPCSUNO-UHFFFAOYSA-N	1	1	456.547	1.608	1	0		JDAFMO
O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1	ZINC000006577026	562937620	/nfs/dbraw/zinc/93/76/20/562937620.db2.gz	HCBHJWBMCIZFIX-SFHVURJKSA-N	1	1	478.594	1.278	3	0	aggregator	JDAFMO
CC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCC([N@@H+](C)C[C@H]4CCCO4)CC3)CC2)CC1	ZINC000006577287	562937741	/nfs/dbraw/zinc/93/77/41/562937741.db2.gz	ZXOLJXKZLCDVJP-JOCHJYFZSA-N	1	1	470.680	1.777	3	0	aggregator	JDAFMO
O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)CCCOCCc1ccccn1)ccc2O	ZINC000013524320	562971188	/nfs/dbraw/zinc/97/11/88/562971188.db2.gz	HEIGCQPSNKLEJI-UHFFFAOYSA-N	1	1	465.597	1.887	1	0		JDAFMO
O=c1[nH]c2c(s1)c(CC[NH2+]CCCNS(=O)(=O)CCOCCc1ccccc1)ccc2O	ZINC000013524386	562971321	/nfs/dbraw/zinc/97/13/21/562971321.db2.gz	XLFAIMOWBKQDIE-UHFFFAOYSA-N	1	1	479.624	1.996	1	0		JDAFMO
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CC[NH+](Cc2ccccc2)CC1	ZINC000020284975	563015963	/nfs/dbraw/zinc/01/59/63/563015963.db2.gz	BQOHUIAAHZVAPQ-QFIPXVFZSA-N	1	1	486.594	1.779	3	0		JDAFMO
CCCOc1ccc(NC(=O)CN2CC[NH+](C)CC2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1	ZINC000022938344	563019240	/nfs/dbraw/zinc/01/92/40/563019240.db2.gz	DMEMDJCFIUUGIZ-UHFFFAOYSA-N	1	1	453.547	1.607	1	0		JDAFMO
COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CC[N@H+]4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43	ZINC000026661547	563032818	/nfs/dbraw/zinc/03/28/18/563032818.db2.gz	GKPYWRMVBPHFHA-ZNKILWFQSA-N	1	1	456.495	1.934	1	0		JDAFMO
CC[C@@H]1C[C@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)N2C(=O)[C@](N)(Cc3ccccc3)C[C@H](OC)[C@H]12	ZINC000026742947	563034729	/nfs/dbraw/zinc/03/47/29/563034729.db2.gz	STQIXRRUFSZYLF-ZQZSHKJZSA-N	1	1	477.609	1.941	1	0		JDAFMO
Cn1c2ccccc2nc1N1CC[NH+](C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)CC1	ZINC000026969273	563038304	/nfs/dbraw/zinc/03/83/04/563038304.db2.gz	FOAOJGFEJYYQFU-SFHVURJKSA-N	1	1	459.572	1.507	1	0		JDAFMO
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCC[NH3+])C(=O)c1nccs1	ZINC000027564626	563047105	/nfs/dbraw/zinc/04/71/05/563047105.db2.gz	OVLSTXFSQUTCEQ-AABGKKOBSA-N	1	1	471.627	1.891	1	0		JDAFMO
CN1C=C(C(=O)Nc2ccn([C@H]3CC[C@@H](COC(=O)C4=CC=C[N@@H+](C)C4)O3)c(=O)n2)C=CC1	ZINC000027620311	563047180	/nfs/dbraw/zinc/04/71/80/563047180.db2.gz	HRZHOGRMGHEZHQ-AZUAARDMSA-N	1	1	453.499	1.174	1	0		JDAFMO
COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4COc5cc(C(C)=O)ccc5O4)CC3)nc(N)c2cc1OC	ZINC000027653069	563048852	/nfs/dbraw/zinc/04/88/52/563048852.db2.gz	VDOZZXUKZXUDJH-QFIPXVFZSA-N	1	1	493.520	1.920	1	0		JDAFMO
Cn1c2ncn(CCC[NH+]3CCN(CCCCOc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027714104	563050039	/nfs/dbraw/zinc/05/00/39/563050039.db2.gz	NGZZFODZUXEOPL-UHFFFAOYSA-N	1	1	454.575	1.301	1	0		JDAFMO
CCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](C[N@H+]2CC[C@H](O)C2)c2ccccc2)cc1	ZINC000028477684	563066198	/nfs/dbraw/zinc/06/61/98/563066198.db2.gz	VLUBSONQHCTUPR-XZOQPEGZSA-N	1	1	459.612	1.935	1	0		JDAFMO
CN(C(=O)[C@@H]1Cc2cc(NS(C)(=O)=O)ccc2O1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000028530418	563068759	/nfs/dbraw/zinc/06/87/59/563068759.db2.gz	YQHGOBDJEDJFJK-VWPQPMDRSA-N	1	1	459.568	1.628	1	0		JDAFMO
COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCN(C)CC4)ccc3c2=O)cc1	ZINC000028641170	563072435	/nfs/dbraw/zinc/07/24/35/563072435.db2.gz	CQLXRUJASOKPON-UHFFFAOYSA-N	1	1	451.527	1.055	1	0		JDAFMO
COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCN(C)CC4)ccc3c2=O)c1	ZINC000028641531	563072648	/nfs/dbraw/zinc/07/26/48/563072648.db2.gz	MGMRYGBXDGFGKI-UHFFFAOYSA-N	1	1	465.554	1.114	1	0		JDAFMO
O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O	ZINC000028642229	563072859	/nfs/dbraw/zinc/07/28/59/563072859.db2.gz	BGBLTPUTRWUUHC-UHFFFAOYSA-N	1	1	456.930	1.844	1	0		JDAFMO
C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@@H+](C)[C@@H](C)[C@@H](O)c1ccccc1	ZINC000029039802	563091210	/nfs/dbraw/zinc/09/12/10/563091210.db2.gz	BVVNIEMHJMWNCD-QMKUDKLTSA-N	1	1	453.547	1.802	1	0		JDAFMO
C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)C[N@@H+](C)[C@H](C)[C@@H](O)c1ccccc1	ZINC000029039850	563091308	/nfs/dbraw/zinc/09/13/08/563091308.db2.gz	BVVNIEMHJMWNCD-WWEWDKITSA-N	1	1	453.547	1.802	1	0		JDAFMO
Cn1c2cc(-c3ccc(OCC(=O)N4CC[NH+](Cc5ccccc5)CC4)cc3)[nH]c2c(=O)n(C)c1=O	ZINC000029059073	563093837	/nfs/dbraw/zinc/09/38/37/563093837.db2.gz	QSNFHZZBWASQIR-UHFFFAOYSA-N	1	1	487.560	1.956	1	0		JDAFMO
C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[N@H+]1CCCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000036351346	563126855	/nfs/dbraw/zinc/12/68/55/563126855.db2.gz	FDQWHWDUPVSADZ-UMWDTMKUSA-N	1	1	479.643	1.531	1	0		JDAFMO
COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(O)cc1)N(C)[C@@H]2c1ccc(O)cc1	ZINC000036446033	563130256	/nfs/dbraw/zinc/13/02/56/563130256.db2.gz	LVSYUBVMKIAVCP-YQXZIBMNSA-N	1	1	468.506	1.659	1	0		JDAFMO
O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)N(CSC(=S)NCC[NH+]2CCCCC2)C1=O	ZINC000040393630	563138538	/nfs/dbraw/zinc/13/85/38/563138538.db2.gz	ZKWXGZQPYQLBIS-QGZVFWFLSA-N	1	1	474.608	1.851	1	0		JDAFMO
O=C1Nc2ccc(N(CCO)Cc3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)c3cccc1c23	ZINC000013450090	562964520	/nfs/dbraw/zinc/96/45/20/562964520.db2.gz	MWXBGBCTMMVYKA-UHFFFAOYSA-N	1	1	466.563	1.998	1	0		JDAFMO
COc1ccccc1N1CC[NH+](CCn2nc(N3CCN(C(=O)c4ccco4)CC3)ccc2=O)CC1	ZINC000013558459	562974417	/nfs/dbraw/zinc/97/44/17/562974417.db2.gz	OEGSDYPACSJIRI-UHFFFAOYSA-N	1	1	492.580	1.630	1	0		JDAFMO
CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NCCN3CCOCC3)cn2)CC1	ZINC000013818479	562996918	/nfs/dbraw/zinc/99/69/18/562996918.db2.gz	OOOWQKAGZJCKMJ-UHFFFAOYSA-N	1	1	481.601	1.321	1	0		JDAFMO
CC[C@@H]1C[C@@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)N2C(=O)[C@](N)(Cc3ccccc3)C[C@H](OC)[C@H]12	ZINC000013818745	562997019	/nfs/dbraw/zinc/99/70/19/562997019.db2.gz	STQIXRRUFSZYLF-YERQZKAHSA-N	1	1	477.609	1.941	1	0		JDAFMO
C[NH+]1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1	ZINC000020286455	563016031	/nfs/dbraw/zinc/01/60/31/563016031.db2.gz	SQXQDBCVYSPIAD-OAQYLSRUSA-N	1	1	456.568	1.235	3	0	aggregator	JDAFMO
COc1ccc(SCCCN2CC[NH+](CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	ZINC000027719463	563050183	/nfs/dbraw/zinc/05/01/83/563050183.db2.gz	HXDQQRYCYMOTMB-UHFFFAOYSA-N	1	1	486.642	1.632	1	0		JDAFMO
C[C@H](C(=O)N1CC[NH+](CCCSc2ccccc2)CC1)n1cnc2c1c(=O)n(C)c(=O)n2C	ZINC000027720886	563050220	/nfs/dbraw/zinc/05/02/20/563050220.db2.gz	OVAFOBRNGFNGOH-QGZVFWFLSA-N	1	1	470.599	1.321	1	0		JDAFMO
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2ccc(=O)n(CC)c2=O)CC1	ZINC000027986726	563053801	/nfs/dbraw/zinc/05/38/01/563053801.db2.gz	ZOWNWWSAMIXVRF-UHFFFAOYSA-N	1	1	456.543	1.481	1	0		JDAFMO
O=C(NCCC[NH+]1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1	ZINC000028123441	563056920	/nfs/dbraw/zinc/05/69/20/563056920.db2.gz	YWTBRUWAKINYSN-RUZDIDTESA-N	1	1	479.625	1.968	1	0		JDAFMO
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCN(C)CC4)ccc3c2=O)cc1	ZINC000028641913	563072661	/nfs/dbraw/zinc/07/26/61/563072661.db2.gz	GEFQTSUXVKRQHO-UHFFFAOYSA-N	1	1	465.554	1.114	1	0		JDAFMO
CN(C(=O)CC(=O)Nc1ccc(NS(C)(=O)=O)cc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000028704907	563075305	/nfs/dbraw/zinc/07/53/05/563075305.db2.gz	VBBPAGAXRSVWOW-LEWJYISDSA-N	1	1	474.583	1.653	1	0		JDAFMO
COC(=O)N1c2ccc(OC)cc2[C@@]23CC[N@H+]4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43	ZINC000028970055	563089669	/nfs/dbraw/zinc/08/96/69/563089669.db2.gz	PJDRFJGYWGPIGZ-RDVCTWCYSA-N	1	1	458.511	1.185	1	0		JDAFMO
COc1cc2[nH+]c(N3CCN(c4ccnc(N5CCOCC5)n4)CC3)nc(N)c2cc1OC	ZINC000029474974	563104808	/nfs/dbraw/zinc/10/48/08/563104808.db2.gz	TYDSOZFAFVMBHD-UHFFFAOYSA-N	1	1	452.519	1.182	1	0		JDAFMO
Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCCO[NH+]=C(N)N	ZINC000034013925	563111690	/nfs/dbraw/zinc/11/16/90/563111690.db2.gz	NMUYRAMEUAUNGW-UHFFFAOYSA-N	1	1	463.542	1.327	1	0		JDAFMO
COc1ccc2ncc(F)c(CC[N@@H+]3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1	ZINC000034111151	563112170	/nfs/dbraw/zinc/11/21/70/563112170.db2.gz	ZVNXZBKZPNNNOA-UYAOXDASSA-N	1	1	469.517	1.711	1	0		JDAFMO
COc1ccc2ncc(F)c(CC[N@H+]3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1	ZINC000034111151	563112171	/nfs/dbraw/zinc/11/21/71/563112171.db2.gz	ZVNXZBKZPNNNOA-UYAOXDASSA-N	1	1	469.517	1.711	1	0		JDAFMO
C[C@@H]1C[N@H+](CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1	ZINC000038310212	563133809	/nfs/dbraw/zinc/13/38/09/563133809.db2.gz	HLKTZTOQJFCERL-KDOFPFPSSA-N	1	1	463.522	1.807	1	0		JDAFMO
C[C@@H]1C[N@@H+](CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1	ZINC000038310212	563133810	/nfs/dbraw/zinc/13/38/10/563133810.db2.gz	HLKTZTOQJFCERL-KDOFPFPSSA-N	1	1	463.522	1.807	1	0		JDAFMO
CC(C)c1[nH]nc2c1nc(C[C@@H]1CCCC[C@H]1NC(=O)NCCC[NH+]1CCOCC1)[nH]c2=O	ZINC000040876524	563152383	/nfs/dbraw/zinc/15/23/83/563152383.db2.gz	WXHYNZHWBZIGJP-DLBZAZTESA-N	1	1	459.595	1.892	1	0		JDAFMO
CC(=O)c1ccc(N2CC[NH+](C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2	ZINC000049089030	563201778	/nfs/dbraw/zinc/20/17/78/563201778.db2.gz	ZVEYLHVRYMGPSI-UHFFFAOYSA-N	1	1	460.542	1.773	1	0		JDAFMO
CC(=O)c1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2	ZINC000049112504	563202483	/nfs/dbraw/zinc/20/24/83/563202483.db2.gz	BNGFMEOSJHFCLA-UHFFFAOYSA-N	1	1	460.542	1.773	1	0		JDAFMO
CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCC[NH+]1CCN(c2ccccc2)CC1	ZINC000059833484	563209315	/nfs/dbraw/zinc/20/93/15/563209315.db2.gz	RNGWCRYKZICRMB-FQEVSTJZSA-N	1	1	450.630	1.989	3	0	aggregator	JDAFMO
CCc1[nH+]c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn2c1N(CC)CCOC	ZINC000061908965	563210852	/nfs/dbraw/zinc/21/08/52/563210852.db2.gz	HFADYCOCHQSXKR-UHFFFAOYSA-N	1	1	451.593	1.477	3	0		JDAFMO
COc1cc(/C=C/C(=O)OC[C@@H]2CCC[N@H+]3CCCC[C@H]23)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	ZINC000095913566	560056655	/nfs/dbraw/zinc/05/66/55/560056655.db2.gz	QVWPBWPQLTYKFZ-XAOGGWEDSA-N	1	1	491.581	1.722	1	0	biogenic,in-vitro	JDAFMO
C[C@H]1CC[C@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@]3(O)C[C@H](O)[C@@H]1[C@@]2(C)O	ZINC000085531559	560073179	/nfs/dbraw/zinc/07/31/79/560073179.db2.gz	IDFMBIWPULRZOJ-HAENJLEHSA-N	1	1	463.659	1.764	1	0	biogenic,in-vitro	JDAFMO
NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1	ZINC000002043468	562924666	/nfs/dbraw/zinc/92/46/66/562924666.db2.gz	ZVDMTWWOKZXJOE-QFIPXVFZSA-N	1	1	465.579	1.445	1	0	in-vitro	JDAFMO
O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1	ZINC000006577025	562937645	/nfs/dbraw/zinc/93/76/45/562937645.db2.gz	HCBHJWBMCIZFIX-GOSISDBHSA-N	1	1	478.594	1.278	3	0	aggregator	JDAFMO
COCC[N@H+](CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1	ZINC000009530035	562956520	/nfs/dbraw/zinc/95/65/20/562956520.db2.gz	LOYJTPWEQUHBBL-PMACEKPBSA-N	1	1	492.623	1.838	3	0		JDAFMO
COCC[N@@H+](CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1	ZINC000009530035	562956521	/nfs/dbraw/zinc/95/65/21/562956521.db2.gz	LOYJTPWEQUHBBL-PMACEKPBSA-N	1	1	492.623	1.838	3	0		JDAFMO
C[N@@H+]([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)[C@@H]1CCCOC1	ZINC000013473957	562966551	/nfs/dbraw/zinc/96/65/51/562966551.db2.gz	ACLQXZYEHGWULL-NSHGMRRFSA-N	1	1	467.611	1.086	1	0		JDAFMO
Cc1cc(S(=O)(=O)Cc2ccccc2)c(N)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C	ZINC000013489217	562968482	/nfs/dbraw/zinc/96/84/82/562968482.db2.gz	PHRWYOPYWKQSEZ-UHFFFAOYSA-N	1	1	455.540	1.315	1	0		JDAFMO
Cc1ccc(S(=O)(=O)c2cc(C)n(CC(=O)NCc3ccc(N)[nH+]c3C)c(=O)c2N)cc1	ZINC000013489219	562968474	/nfs/dbraw/zinc/96/84/74/562968474.db2.gz	CSIQCPWSVYQHRQ-UHFFFAOYSA-N	1	1	455.540	1.482	1	0		JDAFMO
COc1c[nH]c(=O)n(CCC[NH+]2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O	ZINC000013490003	562969063	/nfs/dbraw/zinc/96/90/63/562969063.db2.gz	KYBQSIXBWBXIFN-UHFFFAOYSA-N	1	1	460.428	1.838	1	0		JDAFMO
O=C1CC2(CC[C@@H](O)C2)CC(=O)N1CC[C@@H](O)C[NH+]1CCN(c2nsc3ccccc32)CC1	ZINC000013650177	562981200	/nfs/dbraw/zinc/98/12/00/562981200.db2.gz	FEPIVRHFKXOYNY-QZTJIDSGSA-N	1	1	472.611	1.850	1	0		JDAFMO
NS(=O)(=O)c1cc(N2CC[NH+](C[C@@H](O)COc3cccc4c3CCC(=O)N4)CC2)ccc1Cl	ZINC000013861221	563002373	/nfs/dbraw/zinc/00/23/73/563002373.db2.gz	HNDXPQRTWBTPFI-MRXNPFEDSA-N	1	1	495.001	1.434	1	0		JDAFMO
Cc1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1C(=O)NCCC[NH+]1CCOCC1	ZINC000020115835	563015746	/nfs/dbraw/zinc/01/57/46/563015746.db2.gz	MFLYWNQNEVIRPU-UHFFFAOYSA-N	1	1	451.545	1.214	3	0		JDAFMO
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCn1c2ccccc2oc1=O	ZINC000026837437	563036650	/nfs/dbraw/zinc/03/66/50/563036650.db2.gz	MTGYKFBNMFMBRO-TWFHAPMSSA-N	1	1	496.545	1.342	1	0		JDAFMO
O=c1[nH]c2c(s1)c(CC[NH2+]CCNS(=O)(=O)CCCOCCc1ccccc1)ccc2O	ZINC000026967950	563038277	/nfs/dbraw/zinc/03/82/77/563038277.db2.gz	FZNJKQJMNONISU-UHFFFAOYSA-N	1	1	479.624	1.996	1	0		JDAFMO
COC(=O)c1ncc(NC2CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)nc1N	ZINC000027525034	563045484	/nfs/dbraw/zinc/04/54/84/563045484.db2.gz	CUHFFZFIEUQPKK-UHFFFAOYSA-N	1	1	454.491	1.469	1	0		JDAFMO
COc1cc2[nH+]c(N3CCN(S(=O)(=O)c4nonc4-c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000027555818	563046404	/nfs/dbraw/zinc/04/64/04/563046404.db2.gz	UHBXIFBUPRBBAX-UHFFFAOYSA-N	1	1	497.537	1.790	1	0		JDAFMO
COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4COc5ccc(C(C)=O)cc5O4)CC3)nc(N)c2cc1OC	ZINC000027651569	563048733	/nfs/dbraw/zinc/04/87/33/563048733.db2.gz	MQOYDXBZVVBTKL-QFIPXVFZSA-N	1	1	493.520	1.920	1	0		JDAFMO
Cc1cc(N)[nH+]cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O	ZINC000027901790	563053421	/nfs/dbraw/zinc/05/34/21/563053421.db2.gz	XLHFODLOPCHEPK-UHFFFAOYSA-N	1	1	455.540	1.701	1	0		JDAFMO
CN(C(=O)[C@H]1Cc2cccc(NS(C)(=O)=O)c2O1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000028530348	563068677	/nfs/dbraw/zinc/06/86/77/563068677.db2.gz	YAPVIJGWCDQIJZ-CEWLAPEOSA-N	1	1	459.568	1.628	1	0		JDAFMO
CNS(=O)(=O)c1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)O2	ZINC000028530415	563068780	/nfs/dbraw/zinc/06/87/80/563068780.db2.gz	ACGXEHCYMVMMDU-WPYKKVEZSA-N	1	1	473.595	1.555	1	0		JDAFMO
CN(C(=O)[C@@H]1CCc2cc(CNS(C)(=O)=O)ccc2O1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000028530730	563068911	/nfs/dbraw/zinc/06/89/11/563068911.db2.gz	DRIJKZBDCJQFOM-ZDXQCDESSA-N	1	1	487.622	1.696	1	0		JDAFMO
COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2c1=O	ZINC000028640984	563072275	/nfs/dbraw/zinc/07/22/75/563072275.db2.gz	IZNWKRDYIPAKNS-UHFFFAOYSA-N	1	1	451.527	1.055	1	0		JDAFMO
CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2cccc(F)c2)c3=O)CC1	ZINC000028641355	563072469	/nfs/dbraw/zinc/07/24/69/563072469.db2.gz	ZODSPFXUPNRTCL-UHFFFAOYSA-N	1	1	453.518	1.245	1	0		JDAFMO
CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2ccc(F)cc2)c3=O)CC1	ZINC000028641357	563072563	/nfs/dbraw/zinc/07/25/63/563072563.db2.gz	YDGJJTIBZGXEAX-UHFFFAOYSA-N	1	1	453.518	1.245	1	0		JDAFMO
CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2ccc(Cl)cc2)c3=O)CC1	ZINC000028642266	563072866	/nfs/dbraw/zinc/07/28/66/563072866.db2.gz	OPHBMWGVKVFTSN-UHFFFAOYSA-N	1	1	469.973	1.759	1	0		JDAFMO
CN(C(=O)CC(=O)Nc1ccc(CNS(C)(=O)=O)cc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000028704911	563075275	/nfs/dbraw/zinc/07/52/75/563075275.db2.gz	DAZHRURPDJGCFS-FCHUYYIVSA-N	1	1	488.610	1.331	1	0		JDAFMO
C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CC[NH+](C)CC1)n2C)C(C)(C)O	ZINC000028822415	563081136	/nfs/dbraw/zinc/08/11/36/563081136.db2.gz	OOFLZIIXCQFQOK-HNNXBMFYSA-N	1	1	477.573	1.661	1	0		JDAFMO
COC[C@H](C)Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CC[NH+](C)CC1)n2C	ZINC000028822413	563081169	/nfs/dbraw/zinc/08/11/69/563081169.db2.gz	SXSFJPFPADZTNN-HNNXBMFYSA-N	1	1	463.546	1.537	1	0		JDAFMO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(=O)n4C)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028950328	563086900	/nfs/dbraw/zinc/08/69/00/563086900.db2.gz	HAFHOGWQDQXSBZ-KCZVDYSFSA-N	1	1	450.583	1.778	1	0		JDAFMO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028950387	563087041	/nfs/dbraw/zinc/08/70/41/563087041.db2.gz	ZLVRMMBNKIZUHL-YOSAUDMPSA-N	1	1	498.649	1.727	1	0		JDAFMO
COc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1N	ZINC000029125645	563094755	/nfs/dbraw/zinc/09/47/55/563094755.db2.gz	CBGQSOHROAENQK-OAHLLOKOSA-N	1	1	465.476	1.999	1	0		JDAFMO
CS(=O)(=O)NCCN([C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccccc1	ZINC000029479863	563105169	/nfs/dbraw/zinc/10/51/69/563105169.db2.gz	QHXNBMZWRSRHTP-KNQAVFIVSA-N	1	1	463.625	1.988	1	0		JDAFMO
COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cnc(C(C)(C)C)[nH]1)NC(=O)OC(C)(C)C	ZINC000045303334	563187202	/nfs/dbraw/zinc/18/72/02/563187202.db2.gz	URODHDKXLDUZAF-GJZGRUSLSA-N	1	1	481.598	1.064	1	0		JDAFMO
O=C(NCCCc1ncc[nH]1)C(=O)N1CCN(CCNc2cc[nH+]c3cc(Cl)ccc23)CC1	ZINC000045351869	563191946	/nfs/dbraw/zinc/19/19/46/563191946.db2.gz	UGCPZUYCCLZPGI-UHFFFAOYSA-N	1	1	469.977	1.916	1	0		JDAFMO
CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CC[NH+](CCO)CC2)o1	ZINC000045494977	563195485	/nfs/dbraw/zinc/19/54/85/563195485.db2.gz	NVNJMPRRWFYMAS-UHFFFAOYSA-N	1	1	467.578	1.508	1	0		JDAFMO
COc1cc(C[NH2+]CCN=C2NC(=Cc3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC	ZINC000049034346	563198511	/nfs/dbraw/zinc/19/85/11/563198511.db2.gz	WPMMAGYQFPUGFU-MFOYZWKCSA-N	1	1	468.510	1.989	1	0		JDAFMO
Cc1cc(CN2CCN(c3c4nc(N5CC[NH2+]CC5)[nH]c4ncc3Br)CC2)no1	ZINC000049034741	563198560	/nfs/dbraw/zinc/19/85/60/563198560.db2.gz	QLZJLTYIWWYIKO-UHFFFAOYSA-N	1	1	461.368	1.700	1	0		JDAFMO
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1	ZINC000049067323	563200837	/nfs/dbraw/zinc/20/08/37/563200837.db2.gz	NSBHHQLLSIAEMH-UHFFFAOYSA-N	1	1	455.584	1.570	1	0		JDAFMO
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc4c(c3c2=O)CC[N@H+](C)C4)CC1	ZINC000049067323	563200838	/nfs/dbraw/zinc/20/08/38/563200838.db2.gz	NSBHHQLLSIAEMH-UHFFFAOYSA-N	1	1	455.584	1.570	1	0		JDAFMO
CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1	ZINC000053276167	563205497	/nfs/dbraw/zinc/20/54/97/563205497.db2.gz	KSJVLVHZBFRYDV-FCHUYYIVSA-N	1	1	460.600	1.414	1	0		JDAFMO
O=C(NCCC[NH+]1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCCC2)CC1	ZINC000020688067	195205625	/nfs/dbraw/zinc/20/56/25/195205625.db2.gz	ZRSXIZIXAIVELD-UHFFFAOYSA-N	1	1	477.675	1.363	3	0		JDAFMO
CC[N@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@H]6OC)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14	ZINC000085490253	560075427	/nfs/dbraw/zinc/07/54/27/560075427.db2.gz	DBODJJZRZFZBBD-APGOGPNVSA-N	1	1	451.604	1.156	1	0	biogenic,in-vitro	JDAFMO
C[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1	ZINC000022866732	563017323	/nfs/dbraw/zinc/01/73/23/563017323.db2.gz	LYUDNLUSRNWADG-OAQYLSRUSA-N	1	1	451.531	1.738	3	0		JDAFMO
CCOC(=O)CC[NH+]1CCN(C[C@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1	ZINC000026488285	563028367	/nfs/dbraw/zinc/02/83/67/563028367.db2.gz	AHOXLNQGJUNVGF-SFHVURJKSA-N	1	1	461.519	1.264	1	0		JDAFMO
Cn1c2ccccc2nc1N1CC[NH+](C[C@@H](O)COc2ccc(NS(C)(=O)=O)cc2)CC1	ZINC000026969264	563038293	/nfs/dbraw/zinc/03/82/93/563038293.db2.gz	FOAOJGFEJYYQFU-GOSISDBHSA-N	1	1	459.572	1.507	1	0		JDAFMO
O=c1[nH]c2c(s1)c(CC[NH2+]CCNS(=O)(=O)CCOCCCc1ccccc1)ccc2O	ZINC000026979232	563038574	/nfs/dbraw/zinc/03/85/74/563038574.db2.gz	ACFQPMMWHGOWAP-UHFFFAOYSA-N	1	1	479.624	1.996	1	0		JDAFMO
NCC(=O)N1C[C@@H]([NH3+])C[C@@H]1C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ncccc2c1	ZINC000027426483	563043976	/nfs/dbraw/zinc/04/39/76/563043976.db2.gz	FIMIGOORWSNIKY-WWPVKYPJSA-N	1	1	474.565	1.178	1	0		JDAFMO
COc1ccc2c(c1)OC[C@H](C(=O)N1CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC1)O2	ZINC000027650256	563048499	/nfs/dbraw/zinc/04/84/99/563048499.db2.gz	RRIDWOCNSSODKC-OAQYLSRUSA-N	1	1	481.509	1.726	1	0		JDAFMO
COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5cc(C(C)=O)ccc5O4)CC3)nc(N)c2cc1OC	ZINC000027653072	563048867	/nfs/dbraw/zinc/04/88/67/563048867.db2.gz	VDOZZXUKZXUDJH-JOCHJYFZSA-N	1	1	493.520	1.920	1	0		JDAFMO
Cn1c2ncn(CCC[NH+]3CCN(CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027711226	563049709	/nfs/dbraw/zinc/04/97/09/563049709.db2.gz	XFZVKWUIDLNCKJ-UHFFFAOYSA-N	1	1	456.616	1.624	1	0		JDAFMO
Cn1c2ncn(CCCN3CC[NH+](CCCOc4ccc(Cl)cc4)CC3)c2c(=O)n(C)c1=O	ZINC000027719887	563050214	/nfs/dbraw/zinc/05/02/14/563050214.db2.gz	PCNHHLHQUFZTSV-UHFFFAOYSA-N	1	1	474.993	1.564	1	0		JDAFMO
CN(CCCSc1ccccc1)CC[N@@H+](C)CCCn1cnc2c1c(=O)n(C)c(=O)n2C	ZINC000027727484	563050559	/nfs/dbraw/zinc/05/05/59/563050559.db2.gz	YYVAJCFYKRZVOT-UHFFFAOYSA-N	1	1	458.632	1.870	1	0		JDAFMO
CN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)CC[N@H+](C)CCCSc1ccccc1	ZINC000027727484	563050560	/nfs/dbraw/zinc/05/05/60/563050560.db2.gz	YYVAJCFYKRZVOT-UHFFFAOYSA-N	1	1	458.632	1.870	1	0		JDAFMO
CN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)CC[N@@H+](C)CCCSc1ccccc1	ZINC000027727484	563050561	/nfs/dbraw/zinc/05/05/61/563050561.db2.gz	YYVAJCFYKRZVOT-UHFFFAOYSA-N	1	1	458.632	1.870	1	0		JDAFMO
Cn1cnc2c1c(=O)n(CCC[NH+]1CCN(CCCOc3ccc(Cl)cc3)CC1)c(=O)n2C	ZINC000027740733	563050978	/nfs/dbraw/zinc/05/09/78/563050978.db2.gz	FAWBHEFVJVZBAA-UHFFFAOYSA-N	1	1	474.993	1.564	1	0		JDAFMO
CNS(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)O2	ZINC000028530737	563068915	/nfs/dbraw/zinc/06/89/15/563068915.db2.gz	BCTLSZQHWJZWPH-DWLFOUALSA-N	1	1	459.568	1.165	1	0		JDAFMO
O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O	ZINC000028642395	563072908	/nfs/dbraw/zinc/07/29/08/563072908.db2.gz	WLYLIKBNGQZDFH-UHFFFAOYSA-N	1	1	456.930	1.844	1	0		JDAFMO
COc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]2CC[N@H+]3CCc4ccccc4[C@@H]3C2)cc1	ZINC000029483516	563105411	/nfs/dbraw/zinc/10/54/11/563105411.db2.gz	BJDYEFAAEUTIIN-XXBNENTESA-N	1	1	493.651	1.997	1	0		JDAFMO
[NH3+]CCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1	ZINC000036386739	563128919	/nfs/dbraw/zinc/12/89/19/563128919.db2.gz	LVRVYXNDHQDUEP-QHCPKHFHSA-N	1	1	493.697	1.542	3	0		JDAFMO
[NH3+]CCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1	ZINC000036386761	563128931	/nfs/dbraw/zinc/12/89/31/563128931.db2.gz	VEHIVYMSPGGTPR-QHCPKHFHSA-N	1	1	493.697	1.542	3	0		JDAFMO
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4[nH]nnc4c3)[C@H]21)C(C)(C)C	ZINC000040393056	563138234	/nfs/dbraw/zinc/13/82/34/563138234.db2.gz	LOZPZKNLDREQDD-CPHCCSARSA-N	1	1	469.590	1.206	1	0		JDAFMO
O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)NCCOCCc1ccccc1)ccc2O	ZINC000040475098	563144375	/nfs/dbraw/zinc/14/43/75/563144375.db2.gz	NEWRWHOKGIGNKK-UHFFFAOYSA-N	1	1	479.624	1.996	1	0		JDAFMO
COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cnc(C2CCC2)[nH]1)NC(=O)OC(C)(C)C	ZINC000045286139	563183944	/nfs/dbraw/zinc/18/39/44/563183944.db2.gz	ACXIKMWHBMQFDJ-HOTGVXAUSA-N	1	1	479.582	1.034	1	0		JDAFMO
CCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000058577374	563207683	/nfs/dbraw/zinc/20/76/83/563207683.db2.gz	FYVHDSBKRNGWEH-FHWJRRSWSA-N	1	1	468.550	1.560	1	0		JDAFMO