smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@H]1[C@H](O)C2=CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5	ZINC000038820215	183010212	/nfs/dbraw/zinc/01/02/12/183010212.db2.gz	ZQLQBAUVRGDBJL-BIVLZKPYSA-N	0	1	317.341	0.374	1	0		DCAFMN
[NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027780	571769138	/nfs/dbraw/zinc/76/91/38/571769138.db2.gz	OHUXOEXBXPZKPT-CHWSQXEVSA-N	0	1	302.334	0.092	1	0	endogenous,in-man	DCAFMN
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100386831	571805927	/nfs/dbraw/zinc/80/59/27/571805927.db2.gz	MBWUVIWVQOOVHB-LBPRGKRZSA-N	0	1	302.334	0.924	1	0	endogenous,in-vitro	DCAFMN
CCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1ccc(OC)c(O)c1	ZINC000040874462	183145450	/nfs/dbraw/zinc/14/54/50/183145450.db2.gz	KJGUDJXMEMZRIH-RAEVTNRLSA-N	0	1	311.378	0.640	1	0		DCAFMN
[NH3+][C@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000069487665	574416160	/nfs/dbraw/zinc/41/61/60/574416160.db2.gz	OMZMXHWXRPTXMS-GFCCVEGCSA-N	0	1	302.334	0.924	1	0	endogenous,in-vitro	DCAFMN
CCNC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1	ZINC000064564710	184300279	/nfs/dbraw/zinc/30/02/79/184300279.db2.gz	LQDBXJLUVNHORF-LBPRGKRZSA-N	0	1	308.334	0.543	1	0		DCAFMN
C[C@H](CCNC(=O)[C@@H]([NH3+])Cc1ccccc1)[P@](=O)([O-])O	ZINC000066074173	184387310	/nfs/dbraw/zinc/38/73/10/184387310.db2.gz	BLIYFSSEJIFXAP-PWSUYJOCSA-N	0	1	300.295	0.629	1	0		DCAFMN
[NH3+][C@H](Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100386825	574417676	/nfs/dbraw/zinc/41/76/76/574417676.db2.gz	MBWUVIWVQOOVHB-GFCCVEGCSA-N	0	1	302.334	0.924	1	0	endogenous,in-vitro	DCAFMN
CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1cnc[nH]1	ZINC000008566803	581098685	/nfs/dbraw/zinc/09/86/85/581098685.db2.gz	QCTJQJCCKGQBRZ-CIQGVGRVSA-N	0	1	308.382	0.859	1	0		DCAFMN
CC(=O)N[C@H]1[C@H](N2[C@H]3CC[C@@H]2CCC3)C=C(C(=O)[O-])C[C@@H]1[NH3+]	ZINC000014944956	581098629	/nfs/dbraw/zinc/09/86/29/581098629.db2.gz	CBIVFZXLBGGJIX-XPABHHOTSA-N	0	1	307.394	0.619	1	0		DCAFMN
O=C([O-])[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)[NH2+]C1CCC1	ZINC000066102403	184389542	/nfs/dbraw/zinc/38/95/42/184389542.db2.gz	IEFZXJQFVAHFBY-UONOGXRCSA-N	0	1	303.362	0.370	1	0		DCAFMN
CC(C)C[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@H](C)O	ZINC000095911850	560057815	/nfs/dbraw/zinc/05/78/15/560057815.db2.gz	GUUJALLPQBZBHH-YYWXWVFPSA-N	0	1	313.394	0.063	1	0	biogenic,in-vitro	DCAFMN
C[C@H](CCNC(=O)[C@H]([NH3+])Cc1ccccc1)[P@](=O)([O-])O	ZINC000066074171	184386914	/nfs/dbraw/zinc/38/69/14/184386914.db2.gz	BLIYFSSEJIFXAP-ZYHUDNBSSA-N	0	1	300.295	0.629	1	0		DCAFMN
NC(=O)C[C@@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100386118	574417460	/nfs/dbraw/zinc/41/74/60/574417460.db2.gz	WYQLPXGICTVBSV-SNVBAGLBSA-N	0	1	318.333	0.314	1	0	endogenous,in-vitro	DCAFMN
O=S1(=O)C[C@@H](N2CCCC2)[C@H](COCc2ccccc2)N1	ZINC000072121499	191040357	/nfs/dbraw/zinc/04/03/57/191040357.db2.gz	HJNQCHNLAJBOKZ-LSDHHAIUSA-N	0	1	310.419	0.969	3	0		DCAFMN
Nc1nc(-c2cnccn2)c(I)c(=O)[nH]1	ZINC000003653724	181044482	/nfs/dbraw/zinc/04/44/82/181044482.db2.gz	SBCQOAWQLURFQL-UHFFFAOYSA-N	0	1	315.074	0.414	1	0		DCAFMN
O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCC2	ZINC000003842372	181047631	/nfs/dbraw/zinc/04/76/31/181047631.db2.gz	XHEKDFUSKMFJIZ-UHFFFAOYSA-N	0	1	303.293	0.964	1	0		DCAFMN
O=C([O-])CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)CO)[C@@H]23	ZINC000072113413	184930722	/nfs/dbraw/zinc/93/07/22/184930722.db2.gz	PACRAVPPNVRFPZ-CFAJVAMVSA-N	0	1	324.421	0.935	1	0		DCAFMN
CC(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)[P@](=O)([O-])O	ZINC000066074643	184387297	/nfs/dbraw/zinc/38/72/97/184387297.db2.gz	QDAZTQKITKVCOA-AAEUAGOBSA-N	0	1	300.295	0.832	1	0		DCAFMN
CCOC(=O)C[C@]1(N)C[C@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1	ZINC000073351334	191308972	/nfs/dbraw/zinc/30/89/72/191308972.db2.gz	FMKAEKHRUPXDIR-NKFCBESUSA-N	0	1	318.329	0.434	1	0		DCAFMN
CCCc1nnc(N2CCC(N3CCN(CCO)CC3)CC2)o1	ZINC000095366584	193433889	/nfs/dbraw/zinc/43/38/89/193433889.db2.gz	RHPVKDDSPVVYKA-UHFFFAOYSA-N	0	1	323.441	0.601	1	0		DCAFMN
C[C@H]1CN(C=O)C[C@H](C)N1CCN1[C@@H](C)CN(C=O)C[C@@H]1C	ZINC000023480270	182362211	/nfs/dbraw/zinc/36/22/11/182362211.db2.gz	FVBASKGPRGZFKZ-VGWMRTNUSA-N	0	1	310.442	0.088	1	0		DCAFMN
CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NC(=N)N)n1	ZINC000095587012	185381439	/nfs/dbraw/zinc/38/14/39/185381439.db2.gz	LSLSNRQKKSMLCT-MRVPVSSYSA-N	0	1	306.374	0.895	1	0		DCAFMN
CN1CCC2=C[C@H](O)[C@H]3NC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	ZINC000096908968	185390927	/nfs/dbraw/zinc/39/09/27/185390927.db2.gz	DODKLCRQANWRGB-AEAUEXCSSA-N	0	1	314.341	0.616	1	0		DCAFMN
COC(=O)NC(=O)CC1c2cc(F)ccc2C(=O)N(C)C1=O	ZINC000013601339	181867880	/nfs/dbraw/zinc/86/78/80/181867880.db2.gz	CJAXWVNKRXKTPB-JTQLQIEISA-N	0	1	308.265	0.794	1	0		DCAFMN
Cc1cc([C@@H]2CCCN(C(=O)CN3CCN(C)CC3)C2)n[nH]1	ZINC000078902307	545684521	/nfs/dbraw/zinc/68/45/21/545684521.db2.gz	IPLYXCLJOADWLC-CQSZACIVSA-N	0	1	305.426	0.672	1	0		DCAFMN
CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)[P@](=O)([O-])O	ZINC000066074645	184386718	/nfs/dbraw/zinc/38/67/18/184386718.db2.gz	QDAZTQKITKVCOA-WCQYABFASA-N	0	1	300.295	0.832	1	0		DCAFMN
NC(=O)c1ncc(C(=O)NCc2ccc(F)cc2)c(O)c1O	ZINC000095556631	185379838	/nfs/dbraw/zinc/37/98/38/185379838.db2.gz	FAGVZRREMQKAAQ-UHFFFAOYSA-N	0	1	305.265	0.249	1	0		DCAFMN
NC(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O	ZINC000095556631	185379839	/nfs/dbraw/zinc/37/98/39/185379839.db2.gz	FAGVZRREMQKAAQ-UHFFFAOYSA-N	0	1	305.265	0.249	1	0		DCAFMN
C[C@@H](CCNC(=O)[C@H]([NH3+])Cc1ccccc1)[P@](=O)([O-])O	ZINC000066074170	184387117	/nfs/dbraw/zinc/38/71/17/184387117.db2.gz	BLIYFSSEJIFXAP-CMPLNLGQSA-N	0	1	300.295	0.629	1	0		DCAFMN
COC(=O)[C@@H](NC(=O)CNc1ncnc2[nH]cnc21)C(C)C	ZINC000566489504	291307141	/nfs/dbraw/zinc/30/71/41/291307141.db2.gz	PXTBBXFLZJWRJG-VIFPVBQESA-N	0	1	306.326	0.030	1	0		DCAFMN
CCn1c2ccccc2n2cc(C(=O)Nc3nn[nH]n3)nc2c1=O	ZINC000040465236	183071784	/nfs/dbraw/zinc/07/17/84/183071784.db2.gz	LWVCDRMGIVONDW-UHFFFAOYSA-N	0	1	324.304	0.435	1	0		DCAFMN
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C=C[C@H]1O	ZINC000015258121	560229760	/nfs/dbraw/zinc/22/97/60/560229760.db2.gz	HEFOWMGZUBJFBY-BMIGLBTASA-N	0	1	304.254	0.247	3	0	in-vitro	DCAFMN
O=S1(=O)C[C@H](N2CCCC2)[C@H](COCc2ccccc2)N1	ZINC000072121501	191040602	/nfs/dbraw/zinc/04/06/02/191040602.db2.gz	HJNQCHNLAJBOKZ-GJZGRUSLSA-N	0	1	310.419	0.969	1	0		DCAFMN
C[C@@H]1CN(CCN2C[C@@H](C)N(C=O)C[C@@H]2C)[C@H](C)CN1C=O	ZINC000023480250	182362351	/nfs/dbraw/zinc/36/23/51/182362351.db2.gz	GCZCLZLARXQADG-QKPAOTATSA-N	0	1	310.442	0.088	1	0		DCAFMN
Cn1ccn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O	ZINC000064539665	184299114	/nfs/dbraw/zinc/29/91/14/184299114.db2.gz	UDYIAZORXJZVIL-UHFFFAOYSA-N	0	1	316.292	0.808	1	0		DCAFMN
CC(=O)Oc1ccc(C[C@H](N)C(=O)N(C)C)cc1OC(C)=O	ZINC000064553591	184299827	/nfs/dbraw/zinc/29/98/27/184299827.db2.gz	CETJGQAAGLUEKW-LBPRGKRZSA-N	0	1	308.334	0.495	1	0		DCAFMN
CC(C)n1cnc2c1nc(N1CCC[C@@H]1CO)nc2NC(=N)N	ZINC000095588273	185382178	/nfs/dbraw/zinc/38/21/78/185382178.db2.gz	UVVVCERSUBEYNO-SECBINFHSA-N	0	1	318.385	0.674	1	0		DCAFMN
O=C([O-])[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)NCCC[NH+]1CCOCC1	ZINC000013116579	181829090	/nfs/dbraw/zinc/82/90/90/181829090.db2.gz	FIWQFRKYOLVSGR-ZOBORPQBSA-N	0	1	308.378	0.348	1	0		DCAFMN
Nc1[nH]cc(CCCNS(=O)(=O)c2cccc(C(=O)[O-])c2)[nH+]1	ZINC000042966189	183324250	/nfs/dbraw/zinc/32/42/50/183324250.db2.gz	QNNQKDPBEBDDGS-UHFFFAOYSA-N	0	1	324.362	0.601	1	0		DCAFMN
O=C(NC1CC1)[C@@H]1CN(Cc2ccc3c(c2)OCCO3)CCN1	ZINC000071749549	191022430	/nfs/dbraw/zinc/02/24/30/191022430.db2.gz	DRHMFNYECREKEH-AWEZNQCLSA-N	0	1	317.389	0.510	1	0		DCAFMN
O=S1(=O)C[C@@H](N2CCCC2)[C@@H](COCc2ccccc2)N1	ZINC000072121498	191039750	/nfs/dbraw/zinc/03/97/50/191039750.db2.gz	HJNQCHNLAJBOKZ-HUUCEWRRSA-N	0	1	310.419	0.969	1	0		DCAFMN
O=c1[nH]cnc2cc3nc(NCCN4CCOCC4)[nH]c3cc21	ZINC000058649958	184126165	/nfs/dbraw/zinc/12/61/65/184126165.db2.gz	IQPSZZDLHUVVGO-UHFFFAOYSA-N	0	1	314.349	0.544	1	0	in-vitro	DCAFMN
Cc1cc([C@H]2CCCN(C(=O)CN3CCN(C)CC3)C2)n[nH]1	ZINC000078902311	545684106	/nfs/dbraw/zinc/68/41/06/545684106.db2.gz	IPLYXCLJOADWLC-AWEZNQCLSA-N	0	1	305.426	0.672	1	0		DCAFMN
CN1CCN(CCNC(=O)c2nc(-c3cccnc3)no2)CC1	ZINC000020902356	182252995	/nfs/dbraw/zinc/25/29/95/182252995.db2.gz	RIXLTKGBDHBNKL-UHFFFAOYSA-N	0	1	316.365	0.109	1	0		DCAFMN
C[C@H](NS(=O)(=O)N(C)C)c1nc2cccc(C(N)=O)c2[nH]1	ZINC000040412510	183062797	/nfs/dbraw/zinc/06/27/97/183062797.db2.gz	RYLVEYRGUVPSIK-ZETCQYMHSA-N	0	1	311.367	0.119	1	0		DCAFMN
COC(=O)[C@@]1(O)c2c(O)c3c(=O)cc(C)cc-3oc2CC[C@H]1O	ZINC000072107454	191037586	/nfs/dbraw/zinc/03/75/86/191037586.db2.gz	YZMBEUQMDLBCDY-BZNIZROVSA-N	0	1	320.297	0.475	1	0	in-vitro	DCAFMN
CCOC(=O)C[C@]1(N)C[C@@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1	ZINC000073351332	191308085	/nfs/dbraw/zinc/30/80/85/191308085.db2.gz	FMKAEKHRUPXDIR-HICWGWBUSA-N	0	1	318.329	0.434	1	0		DCAFMN
CC(C)[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)[P@](=O)([O-])O	ZINC000066074642	184386903	/nfs/dbraw/zinc/38/69/03/184386903.db2.gz	QDAZTQKITKVCOA-DGCLKSJQSA-N	0	1	300.295	0.832	1	0		DCAFMN
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100388671	571810934	/nfs/dbraw/zinc/81/09/34/571810934.db2.gz	QNQRHSNJEAFFOV-LBPRGKRZSA-N	0	1	318.333	0.629	1	0	endogenous,in-vitro	DCAFMN
O=c1[nH]c2cccc3c2n1CCN([C@@H]1CN2CCC1CC2)C3=O	ZINC000149056751	186046978	/nfs/dbraw/zinc/04/69/78/186046978.db2.gz	UWHBCOHEASCLEA-CQSZACIVSA-N	0	1	312.373	0.880	1	0		DCAFMN
C[C@@H]1CN(CCN2C[C@@H](C)N(C=O)C[C@@H]2C)[C@@H](C)CN1C=O	ZINC000023477090	182361657	/nfs/dbraw/zinc/36/16/57/182361657.db2.gz	GCZCLZLARXQADG-CAOSSQGBSA-N	0	1	310.442	0.088	1	0		DCAFMN
Cn1ccc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21	ZINC000064540384	184299319	/nfs/dbraw/zinc/29/93/19/184299319.db2.gz	RFGDZTYBSXLUDY-UHFFFAOYSA-N	0	1	316.292	0.808	1	0		DCAFMN
NC(=O)C[C@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100386121	574417464	/nfs/dbraw/zinc/41/74/64/574417464.db2.gz	WYQLPXGICTVBSV-JTQLQIEISA-N	0	1	318.333	0.314	1	0	endogenous,in-vitro	DCAFMN
C[C@]1(CO)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1O	ZINC000085593600	560065070	/nfs/dbraw/zinc/06/50/70/560065070.db2.gz	FXOAJOJHPXOYTR-IUODEOHRSA-N	0	1	308.286	0.038	1	0	biogenic,in-vitro	DCAFMN
CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@H+](CC2(O)O)[C@H]3C1)OCO5	ZINC000085507871	560074374	/nfs/dbraw/zinc/07/43/74/560074374.db2.gz	YYPMZKSMVCVVMH-RLCCDNCMSA-N	0	1	317.341	0.507	1	0	biogenic,in-vitro	DCAFMN
CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(CC2(O)O)[C@H]3C1)OCO5	ZINC000085507871	560074375	/nfs/dbraw/zinc/07/43/75/560074375.db2.gz	YYPMZKSMVCVVMH-RLCCDNCMSA-N	0	1	317.341	0.507	1	0	biogenic,in-vitro	DCAFMN
CC(=O)Oc1ccc(C[C@H](N)C(=O)NC(C)C)cc1OC(C)=O	ZINC000064475200	184298044	/nfs/dbraw/zinc/29/80/44/184298044.db2.gz	FNLGTQDEHZCYOD-ZDUSSCGKSA-N	0	1	322.361	0.932	1	0		DCAFMN
C[C@@H](CCNC(=O)[C@@H]([NH3+])Cc1ccccc1)[P@](=O)([O-])O	ZINC000066074172	184386751	/nfs/dbraw/zinc/38/67/51/184386751.db2.gz	BLIYFSSEJIFXAP-JQWIXIFHSA-N	0	1	300.295	0.629	1	0		DCAFMN
[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027028	571765551	/nfs/dbraw/zinc/76/55/51/571765551.db2.gz	OHUXOEXBXPZKPT-QWHCGFSZSA-N	0	1	302.334	0.092	1	0	endogenous,in-man	DCAFMN
CC(C)C[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O	ZINC000095914823	560055450	/nfs/dbraw/zinc/05/54/50/560055450.db2.gz	GUUJALLPQBZBHH-ADSMDIBLSA-N	0	1	313.394	0.063	1	0	biogenic,in-vitro	DCAFMN
CC[C@@H](CO)Nc1nc2c(ncn2C(C)C)c(NC(=N)N)n1	ZINC000095586327	185381583	/nfs/dbraw/zinc/38/15/83/185381583.db2.gz	LSLSNRQKKSMLCT-QMMMGPOBSA-N	0	1	306.374	0.895	1	0		DCAFMN
C[C@H]1C(=O)O[C@@H](C)[C@@]1(C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12	ZINC000006037259	181307502	/nfs/dbraw/zinc/30/75/02/181307502.db2.gz	ZUGXHQOKJKNPFK-QENPXYIGSA-N	0	1	309.362	0.493	1	0	biogenic,in-vitro	DCAFMN
CN1CCN(CCNC(=O)n2c3ccccc3[nH]c2=O)CC1	ZINC000022939347	182343689	/nfs/dbraw/zinc/34/36/89/182343689.db2.gz	HFFWBXWVOSTHSU-UHFFFAOYSA-N	0	1	303.366	0.135	1	0		DCAFMN
C[C@@H](NS(=O)(=O)N(C)C)c1nc2cccc(C(N)=O)c2[nH]1	ZINC000040412512	183062957	/nfs/dbraw/zinc/06/29/57/183062957.db2.gz	RYLVEYRGUVPSIK-SSDOTTSWSA-N	0	1	311.367	0.119	1	0		DCAFMN
CN1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1	ZINC000000252472	536417475	/nfs/dbraw/zinc/41/74/75/536417475.db2.gz	SOGFJQLZLRYRKC-UHFFFAOYSA-N	0	1	320.780	0.931	3	0		DCAFMN
C[C@@H]1CN(CCN2C[C@H](C)N(C=O)C[C@H]2C)[C@@H](C)CN1C=O	ZINC000023480248	182362569	/nfs/dbraw/zinc/36/25/69/182362569.db2.gz	GCZCLZLARXQADG-SYMSYNOKSA-N	0	1	310.442	0.088	3	0		DCAFMN
C[C@@H]1CN(C=O)C[C@@H](C)N1CCN1[C@@H](C)CN(C=O)C[C@@H]1C	ZINC000023480268	182362410	/nfs/dbraw/zinc/36/24/10/182362410.db2.gz	FVBASKGPRGZFKZ-RUPPMWDTSA-N	0	1	310.442	0.088	1	0		DCAFMN
O=C(Nc1ccccc1O)c1nc[nH]c1C(=O)N1CCNCC1	ZINC000096910868	185390900	/nfs/dbraw/zinc/39/09/00/185390900.db2.gz	HPBXRPSPRRZTTD-UHFFFAOYSA-N	0	1	315.333	0.413	1	0		DCAFMN
CCC(CC)O[C@@H]1C=C([P@](=O)([O-])O)C[C@H]([NH3+])[C@H]1NC(C)=O	ZINC000038540546	183002099	/nfs/dbraw/zinc/00/20/99/183002099.db2.gz	MSIIIHISTLWEPM-YNEHKIRRSA-N	0	1	320.326	0.858	1	0	in-vivo	DCAFMN
CC(=O)N[C@H]1[C@H]([N@@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1N	ZINC000014944907	581098694	/nfs/dbraw/zinc/09/86/94/581098694.db2.gz	CJRHXCLZYDLFTK-RRFJBIMHSA-N	0	1	309.410	0.866	1	0		DCAFMN
CC(=O)N[C@H]1[C@H](N(C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+]	ZINC000014944907	581098695	/nfs/dbraw/zinc/09/86/95/581098695.db2.gz	CJRHXCLZYDLFTK-RRFJBIMHSA-N	0	1	309.410	0.866	1	0		DCAFMN
[NH3+][C@H](Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386890	571806328	/nfs/dbraw/zinc/80/63/28/571806328.db2.gz	MRGPFLFUFMHRRB-GFCCVEGCSA-N	0	1	318.333	0.629	1	0	endogenous,in-vitro	DCAFMN
[NH3+][C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000069487668	574416130	/nfs/dbraw/zinc/41/61/30/574416130.db2.gz	OMZMXHWXRPTXMS-LBPRGKRZSA-N	0	1	302.334	0.924	1	0	endogenous,in-vitro	DCAFMN
O=S1(=O)C[C@H](N2CCCC2)[C@@H](COCc2ccccc2)N1	ZINC000072121500	191039961	/nfs/dbraw/zinc/03/99/61/191039961.db2.gz	HJNQCHNLAJBOKZ-CABCVRRESA-N	0	1	310.419	0.969	3	0		DCAFMN
CCOC(=O)C[C@@]1(N)C[C@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1	ZINC000073351335	191308683	/nfs/dbraw/zinc/30/86/83/191308683.db2.gz	FMKAEKHRUPXDIR-YNZJMPHRSA-N	0	1	318.329	0.434	1	0		DCAFMN
COc1ccc(CN2CCC(=O)N(CCO)CC2)cc1OC	ZINC000015934029	182025111	/nfs/dbraw/zinc/02/51/11/182025111.db2.gz	SREHYVURYPMXAE-UHFFFAOYSA-N	0	1	308.378	0.730	3	0		DCAFMN
C[C@@H]1CN(CCN2C[C@H](C)N(C=O)C[C@@H]2C)[C@@H](C)CN1C=O	ZINC000023480249	182362624	/nfs/dbraw/zinc/36/26/24/182362624.db2.gz	GCZCLZLARXQADG-YHUYYLMFSA-N	0	1	310.442	0.088	3	0		DCAFMN
Nc1nc2c(nnn2Cc2ccccc2F)c(-c2c[nH]nn2)n1	ZINC000040877183	183145415	/nfs/dbraw/zinc/14/54/15/183145415.db2.gz	WCWZDKZUOSZJPV-UHFFFAOYSA-N	0	1	311.284	0.776	1	0		DCAFMN
CCC1CCN([C@@H]2C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]2NC(C)=O)CC1	ZINC000014944950	581094385	/nfs/dbraw/zinc/09/43/85/581094385.db2.gz	ZMKUNMGXTLXQDD-RRFJBIMHSA-N	0	1	309.410	0.724	1	0		DCAFMN
CCn1c(N)nc2cc(C(=O)N3CCCN(C)CC3)cnc21	ZINC000077377251	670395952	/nfs/dbraw/zinc/39/59/52/670395952.db2.gz	PZODKZXDFASPAT-UHFFFAOYSA-N	0	1	302.382	0.811	1	0		DCAFMN
O=C(N1CCNCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1	ZINC000049113087	190678107	/nfs/dbraw/zinc/67/81/07/190678107.db2.gz	XVYSYGLCRZYYAP-HNNXBMFYSA-N	0	1	314.389	0.453	1	0		DCAFMN
O=C(Nc1ccccn1)c1nc[nH]c1C(=O)N1CCNCC1	ZINC000096910466	185391112	/nfs/dbraw/zinc/39/11/12/185391112.db2.gz	PVAZONKQKQMMRA-UHFFFAOYSA-N	0	1	300.322	0.102	1	0		DCAFMN
CC(C)[C@](O)(CC(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)[C@H](C)O	ZINC000069482411	560078315	/nfs/dbraw/zinc/07/83/15/560078315.db2.gz	HSLNGMXZIPFAKH-RUAUBTSSSA-N	0	1	313.394	0.063	1	0	biogenic,in-vitro	DCAFMN
CC1([NH2+]C[C@@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)CC1	ZINC000033824057	182723491	/nfs/dbraw/zinc/72/34/91/182723491.db2.gz	RVLRTJLYUJZKEO-GFCCVEGCSA-N	0	1	300.380	0.939	1	0		DCAFMN
CNC(=O)c1ncc(C(=O)NCc2ccc(F)cc2)c(O)c1O	ZINC000095557024	185379783	/nfs/dbraw/zinc/37/97/83/185379783.db2.gz	APWZVVYVUZHKEJ-UHFFFAOYSA-N	0	1	319.292	0.509	1	0		DCAFMN
CNC(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O	ZINC000095557024	185379784	/nfs/dbraw/zinc/37/97/84/185379784.db2.gz	APWZVVYVUZHKEJ-UHFFFAOYSA-N	0	1	319.292	0.509	1	0		DCAFMN
O=C(NC1CC1)[C@H]1CN(Cc2ccc3c(c2)OCCO3)CCN1	ZINC000071749550	191022681	/nfs/dbraw/zinc/02/26/81/191022681.db2.gz	DRHMFNYECREKEH-CQSZACIVSA-N	0	1	317.389	0.510	1	0		DCAFMN
Cn1c2ccccc2n(C(=O)NCCN2CCN(C)CC2)c1=O	ZINC000022939279	182343344	/nfs/dbraw/zinc/34/33/44/182343344.db2.gz	CZHCUQQIVUYRAS-UHFFFAOYSA-N	0	1	317.393	0.145	1	0		DCAFMN
CC(C)[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)[P@](=O)([O-])O	ZINC000066074640	184386738	/nfs/dbraw/zinc/38/67/38/184386738.db2.gz	QDAZTQKITKVCOA-YPMHNXCESA-N	0	1	300.295	0.832	1	0		DCAFMN
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386894	574417752	/nfs/dbraw/zinc/41/77/52/574417752.db2.gz	MRGPFLFUFMHRRB-LBPRGKRZSA-N	0	1	318.333	0.629	1	0	endogenous,in-vitro	DCAFMN
CN(C)CC(=O)NCCc1c[nH]c2ccc3c(c12)CCNC3=O	ZINC000043062173	183333392	/nfs/dbraw/zinc/33/33/92/183333392.db2.gz	UKVMYPIDUCETTP-UHFFFAOYSA-N	0	1	314.389	0.674	1	0		DCAFMN
[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027772	571769101	/nfs/dbraw/zinc/76/91/01/571769101.db2.gz	OHUXOEXBXPZKPT-OLZOCXBDSA-N	0	1	302.334	0.092	1	0	endogenous,in-man	DCAFMN
CCOC(=O)C[C@@]1(N)C[C@@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1	ZINC000073351333	191308521	/nfs/dbraw/zinc/30/85/21/191308521.db2.gz	FMKAEKHRUPXDIR-AKWBHNSASA-N	0	1	318.329	0.434	1	0		DCAFMN
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000040420634	183064687	/nfs/dbraw/zinc/06/46/87/183064687.db2.gz	SOMMQQWLIGMQQM-KBPBESRZSA-N	0	1	314.345	0.318	1	0		DCAFMN
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100388668	574418390	/nfs/dbraw/zinc/41/83/90/574418390.db2.gz	QNQRHSNJEAFFOV-GFCCVEGCSA-N	0	1	318.333	0.629	1	0	endogenous,in-vitro	DCAFMN