smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(-n2ncc(=O)[n-]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1	ZINC000013487249	562967697	/nfs/dbraw/zinc/96/76/97/562967697.db2.gz	GUAVICDUHINOJD-UHFFFAOYSA-N	-1	1	492.941	2.555	1	0		JFAFMM
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2ccsc2)CC1	ZINC000013725889	562984787	/nfs/dbraw/zinc/98/47/87/562984787.db2.gz	GJGIKYZKHPOYHD-UHFFFAOYSA-N	-1	1	451.552	2.969	1	0		JFAFMM
COc1ccc(CN2CCN(C(=O)CCCOc3ccc4[nH]c5nc(=O)[n-]c-5cc4c3)CC2)cc1	ZINC000026650664	563032006	/nfs/dbraw/zinc/03/20/06/563032006.db2.gz	KIRSBLHEWGQGSV-UHFFFAOYSA-N	-1	1	475.549	2.916	1	0		JFAFMM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](CCCCC(=O)[O-])Cc2ccccc2)ccc1O	ZINC000026824132	563035848	/nfs/dbraw/zinc/03/58/48/563035848.db2.gz	ZPTJECASUVIKJM-NQIIRXRSSA-N	-1	1	450.557	2.643	1	0		JFAFMM
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000029335690	563100743	/nfs/dbraw/zinc/10/07/43/563100743.db2.gz	AHTSJYVJRIVIPY-PYAWSZAISA-N	-1	1	476.577	2.607	1	0		JFAFMM
O=C(NCc1ccc2c(c1)OCO2)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000003405322	562927035	/nfs/dbraw/zinc/92/70/35/562927035.db2.gz	GOXHMBXBZFZABL-UHFFFAOYSA-N	-1	1	468.487	2.917	3	0	aggregator	JFAFMM
O=C(CSc1nc2ccccc2s1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000008684381	562952033	/nfs/dbraw/zinc/95/20/33/562952033.db2.gz	IDOYVYUFPNLSKM-UHFFFAOYSA-N	-1	1	465.578	2.754	3	0		JFAFMM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1cccc(Cl)c1)CN(C(=O)[C@H]1CCCO1)CC2	ZINC000014980368	563011061	/nfs/dbraw/zinc/01/10/61/563011061.db2.gz	PFIHVWCCUURKPY-MRXNPFEDSA-N	-1	1	499.010	2.730	1	0		JFAFMM
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2cccs2)CC1	ZINC000026580335	563031380	/nfs/dbraw/zinc/03/13/80/563031380.db2.gz	NZAZIIHJOCOETH-UHFFFAOYSA-N	-1	1	451.552	2.969	1	0		JFAFMM
CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@@H](CCCCC(=O)[O-])Cc2ccccc2)ccc1O	ZINC000026824127	563035870	/nfs/dbraw/zinc/03/58/70/563035870.db2.gz	ZPTJECASUVIKJM-GHTZIAJQSA-N	-1	1	450.557	2.643	1	0		JFAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(C(N)=O)c4)c3O)[nH]c2c1	ZINC000028572523	563071371	/nfs/dbraw/zinc/07/13/71/563071371.db2.gz	CBYXBTCUKCVBGI-INIZCTEOSA-N	-1	1	487.472	2.628	1	0		JFAFMM
O=C(CCC(=O)c1ccc([O-])cc1O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1	ZINC000040849051	563149788	/nfs/dbraw/zinc/14/97/88/563149788.db2.gz	NGBZZEBKAINTJC-QFIPXVFZSA-N	-1	1	474.513	2.674	1	0		JFAFMM
Cc1nc2c(c3nnc(C)c(=O)n3n2-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(=O)[n-]1	ZINC000045255460	563182638	/nfs/dbraw/zinc/18/26/38/563182638.db2.gz	UHTAXVOUNNUVMT-UHFFFAOYSA-N	-1	1	463.461	2.665	1	0		JFAFMM
N[C@@H](Cc1nc2cc(Br)ccc2n1C[P@](=O)([O-])O)C(=O)OCc1ccccc1	ZINC000013862700	563002996	/nfs/dbraw/zinc/00/29/96/563002996.db2.gz	XYBRGGGMLHQIKV-AWEZNQCLSA-N	-1	1	468.244	2.547	1	0		JFAFMM
CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2	ZINC000026850508	563037260	/nfs/dbraw/zinc/03/72/60/563037260.db2.gz	MQRURUHIGDEMKE-SFHVURJKSA-N	-1	1	455.902	2.716	1	0		JFAFMM
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@@H](C)[C@@H]([NH3+])C(=O)[O-])OC(=O)CCCCC	ZINC000027407716	563043430	/nfs/dbraw/zinc/04/34/30/563043430.db2.gz	FDNQQJOWHGXHQX-HDMKZQKVSA-N	-1	1	469.468	2.536	1	0		JFAFMM
O=C(CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@@](=O)([O-])O)OCc1cccnc1	ZINC000027559784	563046704	/nfs/dbraw/zinc/04/67/04/563046704.db2.gz	USIGUJDDKVEGLY-QHCPKHFHSA-N	-1	1	497.488	2.634	1	0		JFAFMM
O=C(CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-])OCc1cccnc1	ZINC000027559784	563046706	/nfs/dbraw/zinc/04/67/06/563046706.db2.gz	USIGUJDDKVEGLY-QHCPKHFHSA-N	-1	1	497.488	2.634	1	0		JFAFMM
N[C@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)[O-])C[C@@H](c2cccc(F)c2)CC1	ZINC000049111656	563202302	/nfs/dbraw/zinc/20/23/02/563202302.db2.gz	SVSZUQREUVBVAY-SUMWQHHRSA-N	-1	1	469.448	2.702	1	0		JFAFMM
O=C(CCC(=O)N1CCC[C@@H]1[P@@](=O)([O-])O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026007808	563021682	/nfs/dbraw/zinc/02/16/82/563021682.db2.gz	KVLXPTXVARQEJJ-UGKGYDQZSA-N	-1	1	458.451	2.503	1	0		JFAFMM
CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@H](CCCCC(=O)[O-])Cc2ccccc2)ccc1O	ZINC000026824137	563035860	/nfs/dbraw/zinc/03/58/60/563035860.db2.gz	ZPTJECASUVIKJM-WIYYLYMNSA-N	-1	1	450.557	2.643	1	0		JFAFMM
[NH3+][C@@H](Cc1cn(CCOc2ccc(C=C3SC(=O)[N-]C3=O)cc2)c2ccccc12)C(=O)[O-]	ZINC000027877338	563052628	/nfs/dbraw/zinc/05/26/28/563052628.db2.gz	HKRDVCGHPIEUDZ-ISRVBRPNSA-N	-1	1	451.504	2.999	1	0		JFAFMM
CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cccc3oc2-c2ccccc2)O[C@@H](C)[C@@H]1OC(C)=O	ZINC000028875858	563084389	/nfs/dbraw/zinc/08/43/89/563084389.db2.gz	RHVGJWJFZDNMOS-NIKYMLFTSA-N	-1	1	484.457	2.514	1	0		JFAFMM
CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000029331109	563100591	/nfs/dbraw/zinc/10/05/91/563100591.db2.gz	LNJVMHSSCCTDPO-XWGVYQGASA-N	-1	1	476.577	2.607	1	0		JFAFMM
N[C@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)[O-])C[C@H](c2cccc(F)c2)CC1	ZINC000049111654	563202336	/nfs/dbraw/zinc/20/23/36/563202336.db2.gz	SVSZUQREUVBVAY-CXAGYDPISA-N	-1	1	469.448	2.702	1	0		JFAFMM
N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000006005311	562936206	/nfs/dbraw/zinc/93/62/06/562936206.db2.gz	CZSVFBDFDHGDNF-DGWZTRNLSA-N	-1	1	498.583	2.782	1	0		JFAFMM
O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CCN(C[C@@H]5CCCCO5)CC4)cc3cc-2[n-]1	ZINC000013833424	563000498	/nfs/dbraw/zinc/00/04/98/563000498.db2.gz	FDLYIVCZNXRXPA-IBGZPJMESA-N	-1	1	488.610	2.622	1	0		JFAFMM
CN1CC[C@@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C	ZINC000014979235	563010847	/nfs/dbraw/zinc/01/08/47/563010847.db2.gz	OAVXOMFCJNTTRT-RTWAWAEBSA-N	-1	1	480.540	2.907	1	0		JFAFMM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)cc1	ZINC000027895336	563053042	/nfs/dbraw/zinc/05/30/42/563053042.db2.gz	WPDBANJEHSXMLS-UHFFFAOYSA-N	-1	1	461.546	2.500	1	0		JFAFMM
Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC34C(=O)[N-]C(=O)NC4=O)cc2)c2ccccc2n1	ZINC000028892691	563085275	/nfs/dbraw/zinc/08/52/75/563085275.db2.gz	YYHXOYNNTNFXCS-OAQYLSRUSA-N	-1	1	472.501	2.757	1	0		JFAFMM
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2ccsc2)CC1	ZINC000013833409	563000480	/nfs/dbraw/zinc/00/04/80/563000480.db2.gz	OBZAYJNYDSVKDP-UHFFFAOYSA-N	-1	1	466.567	2.762	1	0		JFAFMM
Cc1nnsc1S(=O)(=O)[N-]CCCn1c2ccccc2c2c1[C@H]1CCCCN1CC2=O	ZINC000029221187	563098895	/nfs/dbraw/zinc/09/88/95/563098895.db2.gz	GWELZHSAQWWVIQ-QGZVFWFLSA-N	-1	1	459.597	2.893	1	0		JFAFMM
O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1ccc(=O)[nH]n1	ZINC000009130919	562955641	/nfs/dbraw/zinc/95/56/41/562955641.db2.gz	DFFHSLBNGXPEKX-UHFFFAOYSA-N	-1	1	489.941	2.725	3	0		JFAFMM
O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCC4)c3)c(Cl)c2)c(=O)[n-]1	ZINC000013487253	562967668	/nfs/dbraw/zinc/96/76/68/562967668.db2.gz	LLJGHOITDXIDEQ-UHFFFAOYSA-N	-1	1	499.332	2.556	1	0		JFAFMM
CCOC(=O)N1CCC(n2nnnc2CCCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000013833428	563000442	/nfs/dbraw/zinc/00/04/42/563000442.db2.gz	IKNFPZMSRMDNRJ-UHFFFAOYSA-N	-1	1	480.529	2.586	1	0		JFAFMM
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1	ZINC000026980834	563038651	/nfs/dbraw/zinc/03/86/51/563038651.db2.gz	ZCMSTIRNNXRYII-UHFFFAOYSA-N	-1	1	478.528	2.840	1	0		JFAFMM
N[C@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)[O-])C[C@H](c2cc(F)cc(F)c2)CC1	ZINC000049037424	563199158	/nfs/dbraw/zinc/19/91/58/563199158.db2.gz	HBYNOPHXXILWRU-PIGZYNQJSA-N	-1	1	487.438	2.841	1	0		JFAFMM
N=c1oc2cc([O-])ccc2cc1C(=O)NCCCCCNC(=O)c1cc2ccc(O)cc2oc1=N	ZINC000049089468	563201967	/nfs/dbraw/zinc/20/19/67/563201967.db2.gz	MMWQYVBLLUBZFN-UHFFFAOYSA-N	-1	1	476.489	2.879	1	0		JFAFMM
N[C@@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)[O-])C[C@@H](c2cccc(F)c2)CC1	ZINC000049111660	563202327	/nfs/dbraw/zinc/20/23/27/563202327.db2.gz	SVSZUQREUVBVAY-GUYCJALGSA-N	-1	1	469.448	2.702	1	0		JFAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(N)ccc4O)c3O)[nH]c2c1	ZINC000014956778	563007651	/nfs/dbraw/zinc/00/76/51/563007651.db2.gz	AMGXRQZYBAYPOZ-ZDUSSCGKSA-N	-1	1	475.461	2.817	1	0		JFAFMM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1cccc(Cl)c1)CN(C(=O)[C@@H]1CCCO1)CC2	ZINC000014980365	563011071	/nfs/dbraw/zinc/01/10/71/563011071.db2.gz	PFIHVWCCUURKPY-INIZCTEOSA-N	-1	1	499.010	2.730	1	0		JFAFMM
Cc1cc(COc2ccc([C@]3(N4CCN(C)CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1	ZINC000023247638	563019950	/nfs/dbraw/zinc/01/99/50/563019950.db2.gz	HNINPFHHNYDBSH-UHFFFAOYSA-N	-1	1	473.533	2.771	1	0		JFAFMM
O=C(CCC(=O)N1CCC[C@H]1[P@@](=O)([O-])O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026007782	563021549	/nfs/dbraw/zinc/02/15/49/563021549.db2.gz	KVLXPTXVARQEJJ-DENIHFKCSA-N	-1	1	458.451	2.503	1	0		JFAFMM
CC(C)C[C@H](NC(=O)[C@H](CCc1cccc(O)c1)N[C@H](C)C(=O)[O-])C(=O)Nc1ccccc1	ZINC000026490850	563028538	/nfs/dbraw/zinc/02/85/38/563028538.db2.gz	YCCKHBLGJUKATM-WTNAPCKOSA-N	-1	1	455.555	2.926	1	0		JFAFMM
CC(C)(C)C1=NN(C(=O)[C@H](CCCC[NH3+])N[C@@H](CCc2ccccc2)C(=O)[O-])[C@H](C(=O)[O-])S1	ZINC000027520057	563044869	/nfs/dbraw/zinc/04/48/69/563044869.db2.gz	HYMXBWATPVGMLE-LNLFQRSKSA-N	-1	1	478.615	2.505	1	0		JFAFMM
CCn1cnc2c1nc(C1CCC([NH3+])CC1)nc2Nc1ccc([P@](=O)([O-])C[P@](=O)([O-])O)cc1	ZINC000003916253	581095426	/nfs/dbraw/zinc/09/54/26/581095426.db2.gz	FGMSUCIOAMNCKF-UHFFFAOYSA-N	-1	1	494.429	2.606	1	0	in-vitro	JFAFMM
CCc1ccc(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NC[C@H]4CCCO4)c(=O)c3c2)cc1	ZINC000006181200	562936945	/nfs/dbraw/zinc/93/69/45/562936945.db2.gz	KARWPORGGGNNIJ-GOSISDBHSA-N	-1	1	469.563	2.824	1	0		JFAFMM
O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CCN(C[C@H]5CCCCO5)CC4)cc3cc-2[n-]1	ZINC000013833425	563000421	/nfs/dbraw/zinc/00/04/21/563000421.db2.gz	FDLYIVCZNXRXPA-LJQANCHMSA-N	-1	1	488.610	2.622	1	0		JFAFMM
N[C@H](Cc1nc2cc(Br)ccc2n1C[P@](=O)([O-])O)C(=O)OCc1ccccc1	ZINC000013862701	563003047	/nfs/dbraw/zinc/00/30/47/563003047.db2.gz	XYBRGGGMLHQIKV-CQSZACIVSA-N	-1	1	468.244	2.547	1	0		JFAFMM
CN1C[C@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C	ZINC000014979216	563010781	/nfs/dbraw/zinc/01/07/81/563010781.db2.gz	IEKQWIQTLCCVDM-UXHICEINSA-N	-1	1	466.513	2.517	1	0		JFAFMM
O=C(CCC(=O)N1CCC[C@H]1[P@@](=O)([O-])O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026007798	563021544	/nfs/dbraw/zinc/02/15/44/563021544.db2.gz	KVLXPTXVARQEJJ-SIKLNZKXSA-N	-1	1	458.451	2.503	1	0		JFAFMM
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2cccs2)CC1	ZINC000026975183	563038449	/nfs/dbraw/zinc/03/84/49/563038449.db2.gz	HJHUTPFYKUSZIQ-UHFFFAOYSA-N	-1	1	466.567	2.762	1	0		JFAFMM
Cc1cc(COc2ccc([C@@]3(N4CCOCC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1	ZINC000028472669	563065613	/nfs/dbraw/zinc/06/56/13/563065613.db2.gz	BKBMJVASMYYCKO-UHFFFAOYSA-N	-1	1	460.490	2.856	1	0		JFAFMM
CS(=O)(=O)[N-]c1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000028526701	563067975	/nfs/dbraw/zinc/06/79/75/563067975.db2.gz	SQNUDMNRZZBVKO-UHFFFAOYSA-N	-1	1	465.959	2.835	1	0		JFAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(C(N)=O)c4)c3O)[nH]c2c1	ZINC000028572522	563071328	/nfs/dbraw/zinc/07/13/28/563071328.db2.gz	CBYXBTCUKCVBGI-MRXNPFEDSA-N	-1	1	487.472	2.628	1	0		JFAFMM
CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c1=O	ZINC000029128569	563096287	/nfs/dbraw/zinc/09/62/87/563096287.db2.gz	KSOLBVODKAZAQV-UHFFFAOYSA-N	-1	1	460.537	2.990	1	0		JFAFMM
N=c1[n-]oc(N)c1[C@@H](CS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000045259116	563183067	/nfs/dbraw/zinc/18/30/67/563183067.db2.gz	KUOBJWFPGDSYLK-HUUCEWRRSA-N	-1	1	476.363	2.505	1	0		JFAFMM
N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000006005298	562936190	/nfs/dbraw/zinc/93/61/90/562936190.db2.gz	CZSVFBDFDHGDNF-MZKUHISZSA-N	-1	1	498.583	2.782	1	0		JFAFMM
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000013725876	562984765	/nfs/dbraw/zinc/98/47/65/562984765.db2.gz	NGGCZVRJHZBCLQ-UHFFFAOYSA-N	-1	1	489.532	2.637	1	0		JFAFMM
CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(O)cc1)N[C@H](C)C(=O)[O-])C(=O)Nc1ccccc1	ZINC000026490175	563028540	/nfs/dbraw/zinc/02/85/40/563028540.db2.gz	NDPOIVUWKQUMRL-WTNAPCKOSA-N	-1	1	455.555	2.926	1	0		JFAFMM
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1O)N[C@H](C)C(=O)[O-])C(=O)Nc1ccccc1	ZINC000026492673	563028566	/nfs/dbraw/zinc/02/85/66/563028566.db2.gz	CZQAIUBHMIDFAY-QMMLZNLJSA-N	-1	1	455.555	2.926	1	0		JFAFMM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@@H](CCCCC(=O)[O-])Cc2ccccc2)ccc1O	ZINC000026824124	563035882	/nfs/dbraw/zinc/03/58/82/563035882.db2.gz	ZPTJECASUVIKJM-RXVVDRJESA-N	-1	1	450.557	2.643	1	0		JFAFMM
N=c1[n-]oc(N)c1[C@H](CS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000045259115	563183063	/nfs/dbraw/zinc/18/30/63/563183063.db2.gz	KUOBJWFPGDSYLK-LSDHHAIUSA-N	-1	1	476.363	2.505	1	0		JFAFMM
N[C@@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)[O-])C[C@H](c2cccc(F)c2)CC1	ZINC000049111658	563202313	/nfs/dbraw/zinc/20/23/13/563202313.db2.gz	SVSZUQREUVBVAY-DYVFJYSZSA-N	-1	1	469.448	2.702	1	0		JFAFMM
CN(C)c1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C23C(=O)[N-]C(=S)NC3=O)cc1	ZINC000005597042	562934466	/nfs/dbraw/zinc/93/44/66/562934466.db2.gz	JYTKQJHQBQQQLJ-SFTDATJTSA-N	-1	1	464.591	2.566	1	0		JFAFMM
O=C(NC[C@H]1CCCO1)c1c[n-]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O	ZINC000008595096	562943718	/nfs/dbraw/zinc/94/37/18/562943718.db2.gz	QSAJEFCOZKMCTQ-CYBMUJFWSA-N	-1	1	463.462	2.516	1	0		JFAFMM
O=C(NC[C@@H]1CCCO1)c1c[n-]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O	ZINC000008595094	562943742	/nfs/dbraw/zinc/94/37/42/562943742.db2.gz	QSAJEFCOZKMCTQ-ZDUSSCGKSA-N	-1	1	463.462	2.516	1	0		JFAFMM
Cc1cc(COc2ccc(C(=O)N[C@H]3CCCC34C(=O)[N-]C(=O)NC4=O)cc2)c2ccccc2n1	ZINC000028892695	563085283	/nfs/dbraw/zinc/08/52/83/563085283.db2.gz	YYHXOYNNTNFXCS-NRFANRHFSA-N	-1	1	472.501	2.757	1	0		JFAFMM
Cc1cc(COc2ccc(C(=O)NCC3(C(C)C)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1	ZINC000028892572	563085294	/nfs/dbraw/zinc/08/52/94/563085294.db2.gz	NRIFANAMCHKQRL-UHFFFAOYSA-N	-1	1	474.517	2.860	1	0		JFAFMM
C[C@H]1C[N@@H+](C[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1	ZINC000029126177	563095096	/nfs/dbraw/zinc/09/50/96/563095096.db2.gz	KEECVFSLFKSVBD-LRAXRWESSA-N	-1	1	482.577	2.895	1	0		JFAFMM
N[C@@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)[O-])C[C@@H](c2cc(F)cc(F)c2)CC1	ZINC000049037426	563199165	/nfs/dbraw/zinc/19/91/65/563199165.db2.gz	HBYNOPHXXILWRU-GTNSWQLSSA-N	-1	1	487.438	2.841	1	0		JFAFMM
N[C@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)[O-])C[C@@H](c2cc(F)cc(F)c2)CC1	ZINC000049037428	563199167	/nfs/dbraw/zinc/19/91/67/563199167.db2.gz	HBYNOPHXXILWRU-APPDUMDISA-N	-1	1	487.438	2.841	1	0		JFAFMM
CC(C)C(=O)Nc1nc2c(c(=O)[n-]1)N(C(=O)CCc1ccc(C(=O)c3ccccc3)cc1)CCN2	ZINC000013474439	562966721	/nfs/dbraw/zinc/96/67/21/562966721.db2.gz	OVCODSWXQVCIHO-UHFFFAOYSA-N	-1	1	473.533	2.987	1	0		JFAFMM
O=C(CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC[P@@](=O)([O-])O)OCc1cccnc1	ZINC000027559786	563046721	/nfs/dbraw/zinc/04/67/21/563046721.db2.gz	USIGUJDDKVEGLY-HSZRJFAPSA-N	-1	1	497.488	2.634	1	0		JFAFMM
O=C(CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-])OCc1cccnc1	ZINC000027559786	563046722	/nfs/dbraw/zinc/04/67/22/563046722.db2.gz	USIGUJDDKVEGLY-HSZRJFAPSA-N	-1	1	497.488	2.634	1	0		JFAFMM
Cc1nnsc1S(=O)(=O)[N-]CCCn1c2ccccc2c2c1[C@@H]1CCCCN1CC2=O	ZINC000029221182	563098875	/nfs/dbraw/zinc/09/88/75/563098875.db2.gz	GWELZHSAQWWVIQ-KRWDZBQOSA-N	-1	1	459.597	2.893	1	0		JFAFMM
COc1ccc(CN(C)C(=O)Cn2ccc([N-]C(=O)OCc3ccccc3)nc2=O)cc1OC	ZINC000036389471	563129922	/nfs/dbraw/zinc/12/99/22/563129922.db2.gz	LCRVCRXQCKMADG-UHFFFAOYSA-N	-1	1	466.494	2.668	3	0		JFAFMM
COCCc1cc([C@@H]2C=C[C@@]3(O)Cc4c(cc5oc(CO)cc([O-])c-5c4=O)O[C@@]3(C)C2)ccc1N	ZINC000085593534	560065243	/nfs/dbraw/zinc/06/52/43/560065243.db2.gz	WQKHAGLEYMHYCF-FBYAJWIBSA-N	-1	1	479.529	2.930	1	0	biogenic,in-vitro	JFAFMM
COCCc1cc([C@@H]2C=C[C@@]3(O)Cc4c([O-])c5c(=O)cc(CO)oc5cc4O[C@@]3(C)C2)ccc1N	ZINC000085593534	560065244	/nfs/dbraw/zinc/06/52/44/560065244.db2.gz	WQKHAGLEYMHYCF-FBYAJWIBSA-N	-1	1	479.529	2.930	1	0	biogenic,in-vitro	JFAFMM
Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1	ZINC000009120663	562955547	/nfs/dbraw/zinc/95/55/47/562955547.db2.gz	MLUNEDVTYQTLNG-UHFFFAOYSA-N	-1	1	479.624	2.807	3	0		JFAFMM
Cc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)[O-])c2cccc(OC(F)(F)F)c2)c1	ZINC000013472616	562966021	/nfs/dbraw/zinc/96/60/21/562966021.db2.gz	DPRPMOCPAJEXJM-KRWDZBQOSA-N	-1	1	482.459	2.929	1	0		JFAFMM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCc1ccccc1)[P@@](=O)([O-])O	ZINC000013733554	562985650	/nfs/dbraw/zinc/98/56/50/562985650.db2.gz	LYFTYDBNWKYIJK-VABKMULXSA-N	-1	1	489.553	2.601	1	0		JFAFMM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCc1ccccc1)[P@](=O)([O-])O	ZINC000013733554	562985652	/nfs/dbraw/zinc/98/56/52/562985652.db2.gz	LYFTYDBNWKYIJK-VABKMULXSA-N	-1	1	489.553	2.601	1	0		JFAFMM
CCC1(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)[N-]C(=O)NC1=O	ZINC000028892559	563085306	/nfs/dbraw/zinc/08/53/06/563085306.db2.gz	OTYPWJTWIVTSCQ-UHFFFAOYSA-N	-1	1	460.490	2.614	1	0		JFAFMM
CS(=O)(=O)c1ccc(CN2CCN(c3c[nH]nc3-c3cc(Cl)c([O-])cc3O)CC2)cc1	ZINC000034209146	563112520	/nfs/dbraw/zinc/11/25/20/563112520.db2.gz	BDFJIEMVNDLSTB-UHFFFAOYSA-N	-1	1	462.959	2.867	1	0	in-vivo	JFAFMM
Cc1nc(C)c(C(=O)N2CCCC[C@@H]2C2=NC(C(=O)NCc3ccc(F)cc3)C(=O)C(=O)[N-]2)s1	ZINC000043068382	563166137	/nfs/dbraw/zinc/16/61/37/563166137.db2.gz	PRWHXEBMSODDSY-MRXNPFEDSA-N	-1	1	485.541	2.985	1	0		JFAFMM
C/C=C(/CO)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(-c3cccc(O)c3)c2OC1(C)C	ZINC000085595269	560064042	/nfs/dbraw/zinc/06/40/42/560064042.db2.gz	RBBADOBWHMYJAS-PJRFCNAJSA-N	-1	1	482.485	2.927	1	0	biogenic,in-vitro	JFAFMM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCc1ccccc1)[P@@](=O)([O-])O	ZINC000003792175	562928229	/nfs/dbraw/zinc/92/82/29/562928229.db2.gz	LYFTYDBNWKYIJK-RJGXRXQPSA-N	-1	1	489.553	2.601	1	0		JFAFMM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCc1ccccc1)[P@](=O)([O-])O	ZINC000003792175	562928230	/nfs/dbraw/zinc/92/82/30/562928230.db2.gz	LYFTYDBNWKYIJK-RJGXRXQPSA-N	-1	1	489.553	2.601	1	0		JFAFMM
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[C@H](CCC(=O)[O-])C(=O)[O-])c1Br	ZINC000003871775	562929727	/nfs/dbraw/zinc/92/97/27/562929727.db2.gz	SZAVCZNFKJSWRN-GFCCVEGCSA-N	-1	1	497.346	2.728	1	0		JFAFMM
O=C(CCC(=O)N1CCC[C@@H]1[P@@](=O)([O-])O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026007789	563021615	/nfs/dbraw/zinc/02/16/15/563021615.db2.gz	KVLXPTXVARQEJJ-KNQAVFIVSA-N	-1	1	458.451	2.503	1	0		JFAFMM
Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c4ccccc34)ccc2[nH+]1	ZINC000027420292	563043752	/nfs/dbraw/zinc/04/37/52/563043752.db2.gz	MZNKKEVLKPDMRG-HXUWFJFHSA-N	-1	1	488.504	2.607	1	0		JFAFMM
[NH3+][C@H](Cc1cn(CCOc2ccc(C=C3SC(=O)[N-]C3=O)cc2)c2ccccc12)C(=O)[O-]	ZINC000027877346	563052679	/nfs/dbraw/zinc/05/26/79/563052679.db2.gz	HKRDVCGHPIEUDZ-HDOAHBKWSA-N	-1	1	451.504	2.999	1	0		JFAFMM
Cc1nc(C)c(C(=O)N2CCCC[C@H]2C2=NC(C(=O)NCc3ccc(F)cc3)C(=O)C(=O)[N-]2)s1	ZINC000043068386	563166154	/nfs/dbraw/zinc/16/61/54/563166154.db2.gz	PRWHXEBMSODDSY-INIZCTEOSA-N	-1	1	485.541	2.985	1	0		JFAFMM
Cc1ccnc(NCCCC(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cccc(OC(F)(F)F)c2)c1	ZINC000013472617	562965977	/nfs/dbraw/zinc/96/59/77/562965977.db2.gz	DPRPMOCPAJEXJM-QGZVFWFLSA-N	-1	1	482.459	2.929	1	0		JFAFMM
Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c4ccccc34)ccc2[nH+]1	ZINC000013732286	562985361	/nfs/dbraw/zinc/98/53/61/562985361.db2.gz	MZNKKEVLKPDMRG-FQEVSTJZSA-N	-1	1	488.504	2.607	1	0		JFAFMM
O=C(COC(=O)c1c(Cl)cccc1Cl)[C@H](Cc1nn[n-]n1)NC(=O)OCc1ccccc1	ZINC000026938879	563037658	/nfs/dbraw/zinc/03/76/58/563037658.db2.gz	NQCMOCVIJSQLOB-HNNXBMFYSA-N	-1	1	478.292	2.770	1	0		JFAFMM
O=C([O-])[C@H](CNC(=O)CCCCc1ccc2c(n1)NCCC2)NC(=O)OCc1ccccc1	ZINC000028381843	563062910	/nfs/dbraw/zinc/06/29/10/563062910.db2.gz	CKSXICJFAQGSNU-FQEVSTJZSA-N	-1	1	454.527	2.648	1	0		JFAFMM
COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N2CCCN(C)CC2)c1	ZINC000028642440	563073026	/nfs/dbraw/zinc/07/30/26/563073026.db2.gz	XFRKJVFIKNDCPI-UHFFFAOYSA-N	-1	1	491.592	2.768	1	0		JFAFMM
CCOCC[C@]1(Oc2ccc(Oc3ccc(C(=O)N(C)C)cc3)cc2)C(=O)[N-]C(=O)NC1=O	ZINC000028975621	563090091	/nfs/dbraw/zinc/09/00/91/563090091.db2.gz	HSGCFPOJGWGLFI-UHFFFAOYSA-N	-1	1	455.467	2.931	1	0		JFAFMM
CC(=O)Nc1cc(F)ccc1CN1Cc2c(c([O-])c3ncccc3c2N(C)S(C)(=O)=O)C1=O	ZINC000040896296	563153928	/nfs/dbraw/zinc/15/39/28/563153928.db2.gz	QIABZZPOMQUYFI-UHFFFAOYSA-N	-1	1	472.498	2.590	1	0		JFAFMM
N[C@@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)[O-])C[C@H](c2cc(F)cc(F)c2)CC1	ZINC000049037422	563199153	/nfs/dbraw/zinc/19/91/53/563199153.db2.gz	HBYNOPHXXILWRU-DIFFPNOSSA-N	-1	1	487.438	2.841	1	0		JFAFMM
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])c1Br	ZINC000002046955	562924658	/nfs/dbraw/zinc/92/46/58/562924658.db2.gz	SZAVCZNFKJSWRN-LBPRGKRZSA-N	-1	1	497.346	2.728	1	0	in-vivo	JFAFMM
CCc1ccc(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NC[C@@H]4CCCO4)c(=O)c3c2)cc1	ZINC000006181201	562936902	/nfs/dbraw/zinc/93/69/02/562936902.db2.gz	KARWPORGGGNNIJ-SFHVURJKSA-N	-1	1	469.563	2.824	1	0		JFAFMM
CC(C)(C)OC(=O)N1CCN(C(=O)CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000013725818	562984754	/nfs/dbraw/zinc/98/47/54/562984754.db2.gz	XZXBLRVHODXFFB-UHFFFAOYSA-N	-1	1	455.515	2.643	1	0		JFAFMM
CCOC(=O)N1CCC(S(=O)(=O)CCCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000013833423	563000493	/nfs/dbraw/zinc/00/04/93/563000493.db2.gz	MBBKSPFSMDARNV-UHFFFAOYSA-N	-1	1	476.555	2.599	1	0		JFAFMM
CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(CCN3CCOCC3)nc2c(=O)[n-]1	ZINC000014955586	563007428	/nfs/dbraw/zinc/00/74/28/563007428.db2.gz	CNCUTWNMEWCOPN-UHFFFAOYSA-N	-1	1	468.558	2.870	1	0		JFAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(N)ccc4O)c3O)[nH]c2c1	ZINC000014956775	563007670	/nfs/dbraw/zinc/00/76/70/563007670.db2.gz	AMGXRQZYBAYPOZ-CYBMUJFWSA-N	-1	1	475.461	2.817	1	0		JFAFMM
CCOCC[C@]1(Oc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)C(=O)[N-]C(=O)NC1=O	ZINC000028975606	563090129	/nfs/dbraw/zinc/09/01/29/563090129.db2.gz	SHISYUWYQPLRTA-UHFFFAOYSA-N	-1	1	462.480	2.633	1	0		JFAFMM