smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)OC[C@@H]1O[C@]2(Cc3c(cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@H](O)[C@H]1O	ZINC000095914411	560055640	/nfs/dbraw/zinc/05/56/40/560055640.db2.gz	JPQIZNMBTLLOPM-NEKRIBJYSA-N	-1	1	456.403	1.186	1	0	biogenic,in-vitro	JDAFMM
CC(=O)OC[C@@H]1O[C@]2(Cc3c(cc(=O)c4c([O-])cc(-c5ccc(O)cc5)oc3-4)O2)[C@H](O)[C@H]1O	ZINC000095914411	560055643	/nfs/dbraw/zinc/05/56/43/560055643.db2.gz	JPQIZNMBTLLOPM-NEKRIBJYSA-N	-1	1	456.403	1.186	1	0	biogenic,in-vitro	JDAFMM
CN1CCN(c2ccc(-n3cc(C(=O)[O-])c(=O)c4cc(F)c(N5CCN(C)CC5)cc43)nc2)CC1	ZINC000005742210	562934721	/nfs/dbraw/zinc/93/47/21/562934721.db2.gz	BNASZLDHUPDXNM-UHFFFAOYSA-N	-1	1	480.544	1.727	1	0		JDAFMM
O=C(COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)NCCN1C(=O)CSC1=O	ZINC000009986255	562957040	/nfs/dbraw/zinc/95/70/40/562957040.db2.gz	ITCCJERHFRXVPS-UHFFFAOYSA-N	-1	1	495.510	1.595	3	0		JDAFMM
O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2n[nH]cc2C1	ZINC000013488037	562968095	/nfs/dbraw/zinc/96/80/95/562968095.db2.gz	JKYIDXULSOUUJY-UIFIKXQLSA-N	-1	1	459.591	1.635	1	0		JDAFMM
C[C@@H](C(=O)N1CCOCC1)N1CC[C@H]([N-]S(=O)(=O)c2cc3cc(Cl)ccc3o2)C1=O	ZINC000014950110	563007088	/nfs/dbraw/zinc/00/70/88/563007088.db2.gz	LHWFJBCPONIVNC-WFASDCNBSA-N	-1	1	455.920	1.213	1	0		JDAFMM
CCc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)[nH]c2nc(N)[nH+]c(N)c21	ZINC000014967406	563009420	/nfs/dbraw/zinc/00/94/20/563009420.db2.gz	ZXZRTAHHFWSMGX-LBPRGKRZSA-N	-1	1	458.500	1.884	1	0		JDAFMM
C[C@@H](CCc1c[nH]c2nc(N)[nH+]c(N)c12)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027637509	563047812	/nfs/dbraw/zinc/04/78/12/563047812.db2.gz	XKYWSCPLPKXCDI-XHDPSFHLSA-N	-1	1	454.487	1.906	1	0		JDAFMM
NC(N)=NOCCOc1ccc2[nH]c(C(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)[O-])cc2c1	ZINC000028351297	563061092	/nfs/dbraw/zinc/06/10/92/563061092.db2.gz	BXXYQWYKAMPOKE-IBGZPJMESA-N	-1	1	498.496	1.071	1	0		JDAFMM
COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c([O-])c-2c(=O)c1OC	ZINC000033913321	563111227	/nfs/dbraw/zinc/11/12/27/563111227.db2.gz	CXVSHWFUBVZVSW-YPNBZCAISA-N	-1	1	476.434	1.095	1	0		JDAFMM
COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c([O-])c1OC	ZINC000033913321	563111228	/nfs/dbraw/zinc/11/12/28/563111228.db2.gz	CXVSHWFUBVZVSW-YPNBZCAISA-N	-1	1	476.434	1.095	1	0		JDAFMM
COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc([N-]C(=O)OCc2ccccc2)nc1=O	ZINC000036389456	563129920	/nfs/dbraw/zinc/12/99/20/563129920.db2.gz	VAPSJNHGYZRNPO-IBGZPJMESA-N	-1	1	464.478	1.893	3	0		JDAFMM
Cc1ccc(S(=O)(=O)n2ccc(CN3CCN(c4ccc(Cl)nn4)CC3)c([O-])c2=O)cc1	ZINC000038911329	563135729	/nfs/dbraw/zinc/13/57/29/563135729.db2.gz	WKOHXGUFCXFRQQ-UHFFFAOYSA-N	-1	1	475.958	1.865	1	0		JDAFMM
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c3ccccc3[nH]c2CN(CC(=O)[O-])C1=O	ZINC000040394553	563138812	/nfs/dbraw/zinc/13/88/12/563138812.db2.gz	CRPZPOFLOPEEFP-PZJWPPBQSA-N	-1	1	464.522	1.514	1	0		JDAFMM
C[C@H]1OC(=O)[C@H](Cc2ccccc2)[C@@H](O)[C@H](C)OC(=O)[C@H]1NC(=O)c1cccc(NC=O)c1[O-]	ZINC000045506254	563196484	/nfs/dbraw/zinc/19/64/84/563196484.db2.gz	JWALONHVQNKYEL-FQUQYDMUSA-N	-1	1	470.478	1.156	1	0		JDAFMM
C[C@@]1(CCc2ccc(N)c(CCOCO)c2)Oc2cc3oc(CO)cc([O-])c-3c(=O)c2C[C@H]1O	ZINC000085593547	560065115	/nfs/dbraw/zinc/06/51/15/560065115.db2.gz	WIXRADMAKGQMRN-RDGATRHJSA-N	-1	1	471.506	1.769	1	0	biogenic,in-vitro	JDAFMM
C[C@@]1(CCc2ccc(N)c(CCOCO)c2)Oc2cc3oc(CO)cc(=O)c3c([O-])c2C[C@H]1O	ZINC000085593547	560065116	/nfs/dbraw/zinc/06/51/16/560065116.db2.gz	WIXRADMAKGQMRN-RDGATRHJSA-N	-1	1	471.506	1.769	1	0	biogenic,in-vitro	JDAFMM
CC(C)[C@@H](NC(=O)Cn1ccc2c([n-]c(=O)n(CCc3ccccc3)c2=O)c1=O)C(=O)C(F)(F)F	ZINC000001538431	562920656	/nfs/dbraw/zinc/92/06/56/562920656.db2.gz	DGWKCZNPZPEOIK-QGZVFWFLSA-N	-1	1	492.454	1.366	1	0		JDAFMM
CC(C)[C@@H](NC(=O)Cn1ccc2c([n-]c(=O)n(Cc3ccccc3)c2=O)c1=O)C(=O)C(F)(F)F	ZINC000001538426	562920687	/nfs/dbraw/zinc/92/06/87/562920687.db2.gz	OXIVZQIMMUHSBZ-MRXNPFEDSA-N	-1	1	478.427	1.172	1	0		JDAFMM
O=C(Nc1nnn[n-]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21	ZINC000003648856	562927580	/nfs/dbraw/zinc/92/75/80/562927580.db2.gz	FSAWYWQKDWSJNI-UHFFFAOYSA-N	-1	1	490.455	1.240	1	0		JDAFMM
O=C(Nc1nn[n-]n1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21	ZINC000003648856	562927581	/nfs/dbraw/zinc/92/75/81/562927581.db2.gz	FSAWYWQKDWSJNI-UHFFFAOYSA-N	-1	1	490.455	1.240	1	0		JDAFMM
O=C(CN1CCN(C(=O)CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1)N1CCCC1	ZINC000013725926	562984782	/nfs/dbraw/zinc/98/47/82/562984782.db2.gz	NLCCZDNKMSQSOH-UHFFFAOYSA-N	-1	1	466.542	1.330	1	0		JDAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000015722278	563011659	/nfs/dbraw/zinc/01/16/59/563011659.db2.gz	FRMFMFNMGQGMNB-BVSLBCMMSA-N	-1	1	464.522	1.546	1	0		JDAFMM
NC(N)=NOCCOc1ccc2[nH]c(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)[O-])cc2c1	ZINC000028351288	563061085	/nfs/dbraw/zinc/06/10/85/563061085.db2.gz	BXXYQWYKAMPOKE-LJQANCHMSA-N	-1	1	498.496	1.071	1	0		JDAFMM
O=C([O-])[C@H](CNC(=O)CCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)c1ccccc1	ZINC000028381297	563062913	/nfs/dbraw/zinc/06/29/13/563062913.db2.gz	LTSYOWOYZKAEHL-IBGZPJMESA-N	-1	1	460.556	1.700	1	0		JDAFMM
O=S(=O)(CCCCc1ccccc1)[N-][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1	ZINC000028826567	563082544	/nfs/dbraw/zinc/08/25/44/563082544.db2.gz	YKBHMIJRBHCAGE-YFNVTMOMSA-N	-1	1	473.657	1.802	1	0		JDAFMM
CCCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1[O-]	ZINC000029038541	563090806	/nfs/dbraw/zinc/09/08/06/563090806.db2.gz	VNMHSABXMYDRHT-UHFFFAOYSA-N	-1	1	491.570	1.763	1	0		JDAFMM
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c3ccccc3[nH]c2CN(CC(=O)[O-])C1=O	ZINC000040393583	563138525	/nfs/dbraw/zinc/13/85/25/563138525.db2.gz	CRPZPOFLOPEEFP-FPOVZHCZSA-N	-1	1	464.522	1.514	1	0		JDAFMM
O=C(NCc1ccccc1)c1c[n-]c2ccc(S(=O)(=O)N[C@H]3CCCCNC3=O)cc2c1=O	ZINC000049808160	563204333	/nfs/dbraw/zinc/20/43/33/563204333.db2.gz	RRNWQAVBVCSBQT-FQEVSTJZSA-N	-1	1	468.535	1.405	1	0		JDAFMM
COc1cc([C@H]2[C@@H]3CO[C@]4(O)C(=O)[C@H]2C[C@@H]([C@@H]2Oc5cc([O-])cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O	ZINC000100773808	571818987	/nfs/dbraw/zinc/81/89/87/571818987.db2.gz	RYFSLTQGWPBSRH-IVVJMXIUSA-N	-1	1	484.457	1.070	1	0	endogenous,in-man	JDAFMM
CC(=O)C[C@H]1[C@@H](O)[C@@]2(Cc3c(cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)O[C@@H]1CO	ZINC000095914409	560055628	/nfs/dbraw/zinc/05/56/28/560055628.db2.gz	FOHLPPIHKVBGJI-NKCATTGYSA-N	-1	1	454.431	1.850	1	0	biogenic,in-vitro	JDAFMM
CC(=O)C[C@H]1[C@@H](O)[C@@]2(Cc3c(cc(=O)c4c([O-])cc(-c5ccc(O)cc5)oc3-4)O2)O[C@@H]1CO	ZINC000095914409	560055629	/nfs/dbraw/zinc/05/56/29/560055629.db2.gz	FOHLPPIHKVBGJI-NKCATTGYSA-N	-1	1	454.431	1.850	1	0	biogenic,in-vitro	JDAFMM
CC(C)CC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H](C)[C@@H]1O	ZINC000014825838	560226937	/nfs/dbraw/zinc/22/69/37/560226937.db2.gz	KJGZFCSJCWHCFC-YVEZLPLXSA-N	-1	1	450.488	1.349	1	0	in-vitro	JDAFMM
Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1	ZINC000001565332	562921538	/nfs/dbraw/zinc/92/15/38/562921538.db2.gz	WFKZHYAJLQEESN-KRWDZBQOSA-N	-1	1	466.454	1.005	1	0		JDAFMM
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(=O)c1cc(=O)c3ccc([O-])cc3o1)=NS2(=O)=O	ZINC000001630096	562921841	/nfs/dbraw/zinc/92/18/41/562921841.db2.gz	CLWGBCZPYDLUOV-UHFFFAOYSA-N	-1	1	483.867	1.195	1	0		JDAFMM
CN(Cc1ccc2[nH+]c(N)nc(N)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001702724	562923295	/nfs/dbraw/zinc/92/32/95/562923295.db2.gz	GVCHCLIZELWQCL-QGZVFWFLSA-N	-1	1	452.471	1.478	1	0		JDAFMM
Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1	ZINC000013525048	562971420	/nfs/dbraw/zinc/97/14/20/562971420.db2.gz	GJUWHLSSVGPWOZ-KRWDZBQOSA-N	-1	1	481.465	1.589	1	0		JDAFMM
CC[C@]1(OC(=O)[C@@H](N)CCC(=O)[O-])c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3	ZINC000013890278	563004338	/nfs/dbraw/zinc/00/43/38/563004338.db2.gz	UISWBKFSNGHIFL-GKVSMKOHSA-N	-1	1	477.473	1.823	1	0		JDAFMM
C[C@@H](C(=O)N1CCOCC1)N1CC[C@H]([N-]S(=O)(=O)c2cc3ccc(Cl)cc3o2)C1=O	ZINC000014950113	563007069	/nfs/dbraw/zinc/00/70/69/563007069.db2.gz	XNSIFTKEVAXGSM-WFASDCNBSA-N	-1	1	455.920	1.213	1	0		JDAFMM
CCc1c2nc(-c3cc(C(C)=O)cnc3OCCOC)[n-]c(=O)c2nn1CCN1CCOCC1	ZINC000014955611	563007424	/nfs/dbraw/zinc/00/74/24/563007424.db2.gz	ZEDUDRXUCRVYAH-UHFFFAOYSA-N	-1	1	470.530	1.716	1	0		JDAFMM
Cc1nc(N)c(N2CCN(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)c(=O)[n-]1	ZINC000017256940	563014030	/nfs/dbraw/zinc/01/40/30/563014030.db2.gz	ITFJCPKTZBZWGS-UHFFFAOYSA-N	-1	1	468.583	1.730	1	0		JDAFMM
Nc1nc(N)c2cc(N(C=O)Cc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1	ZINC000026269919	563025108	/nfs/dbraw/zinc/02/51/08/563025108.db2.gz	RUGCGRLQNAZXOP-KRWDZBQOSA-N	-1	1	466.454	1.005	1	0		JDAFMM
C[C@H](CCc1c[nH]c2nc(N)[nH+]c(N)c12)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027637515	563047830	/nfs/dbraw/zinc/04/78/30/563047830.db2.gz	XKYWSCPLPKXCDI-IAQYHMDHSA-N	-1	1	454.487	1.906	1	0		JDAFMM
COC(=O)[N-]c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2OC2Sc3ccccc3S2)c(=O)n1	ZINC000028461799	563064636	/nfs/dbraw/zinc/06/46/36/563064636.db2.gz	POTZPXDBOBWOMZ-JUTUQKRISA-N	-1	1	453.498	1.239	1	0		JDAFMM
CC(=O)c1cn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1[O-]	ZINC000029055456	563093580	/nfs/dbraw/zinc/09/35/80/563093580.db2.gz	WZEIXUXHLZJYQJ-UHFFFAOYSA-N	-1	1	496.567	1.735	1	0		JDAFMM
CCC[C@@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O	ZINC000029405325	563102758	/nfs/dbraw/zinc/10/27/58/563102758.db2.gz	KEEVKYBRVKNTDV-QYZOEREBSA-N	-1	1	457.508	1.777	1	0		JDAFMM
CCC[C@@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O	ZINC000029405325	563102759	/nfs/dbraw/zinc/10/27/59/563102759.db2.gz	KEEVKYBRVKNTDV-QYZOEREBSA-N	-1	1	457.508	1.777	1	0		JDAFMM
CCc1c(C)c2c(c(O)c1C/C=C(\C)CN(CC[P@](=O)([O-])O)S(N)(=O)=O)C(=O)OC2	ZINC000036338581	563126361	/nfs/dbraw/zinc/12/63/61/563126361.db2.gz	KLLNSZSQJWMFKB-VZUCSPMQSA-N	-1	1	462.461	1.105	1	0		JDAFMM
CNC(=O)c1cc(F)ccc1CN1Cc2c(c([O-])c3ncccc3c2N(C)S(C)(=O)=O)C1=O	ZINC000040395328	563139091	/nfs/dbraw/zinc/13/90/91/563139091.db2.gz	JXFGRQWVIDCGAU-UHFFFAOYSA-N	-1	1	472.498	1.991	1	0		JDAFMM
CC(=O)OC[C@@H]1O[C@@]2(Cc3c(cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@@H](O)[C@@H]1O	ZINC000014657691	560224145	/nfs/dbraw/zinc/22/41/45/560224145.db2.gz	JPQIZNMBTLLOPM-NKRSRWBGSA-N	-1	1	456.403	1.186	1	0	biogenic,in-vitro	JDAFMM
CC(=O)OC[C@@H]1O[C@@]2(Cc3c(cc(=O)c4c([O-])cc(-c5ccc(O)cc5)oc3-4)O2)[C@@H](O)[C@@H]1O	ZINC000014657691	560224147	/nfs/dbraw/zinc/22/41/47/560224147.db2.gz	JPQIZNMBTLLOPM-NKRSRWBGSA-N	-1	1	456.403	1.186	1	0	biogenic,in-vitro	JDAFMM
CC(C)C(=O)O[C@@H]1[C@@H](Cc2ccccc2)C(=O)OC[C@H](NC(=O)c2ncccc2[O-])C(=O)O[C@H]1C	ZINC000014853350	560227177	/nfs/dbraw/zinc/22/71/77/560227177.db2.gz	LATFDMCUVSRKNK-DKXUYOFUSA-N	-1	1	484.505	1.801	1	0	in-vitro	JDAFMM
Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c(Cl)c3)ccc2[nH+]1	ZINC000001720960	562923268	/nfs/dbraw/zinc/92/32/68/562923268.db2.gz	CEUFDEOPWBBLCY-HNNXBMFYSA-N	-1	1	458.862	1.717	1	0		JDAFMM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(CC(=O)[O-])cc3)CC2)ccc1O	ZINC000013862646	563003012	/nfs/dbraw/zinc/00/30/12/563003012.db2.gz	NVAVLMLMXNARGB-NRFANRHFSA-N	-1	1	463.556	1.683	1	0		JDAFMM
CN(Cc1ccc2[nH+]c(N)nc(N)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000017423997	563014109	/nfs/dbraw/zinc/01/41/09/563014109.db2.gz	GVCHCLIZELWQCL-KRWDZBQOSA-N	-1	1	452.471	1.478	1	0		JDAFMM
CC1CCN(S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)CC1	ZINC000020754012	563016356	/nfs/dbraw/zinc/01/63/56/563016356.db2.gz	HJOSHLDSUQTKDK-UHFFFAOYSA-N	-1	1	462.572	1.011	3	0		JDAFMM
Nc1nc(N)c2cc(N(C=O)Cc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1	ZINC000026269925	563025072	/nfs/dbraw/zinc/02/50/72/563025072.db2.gz	RUGCGRLQNAZXOP-QGZVFWFLSA-N	-1	1	466.454	1.005	1	0		JDAFMM
O=CN([O-])[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H](O)CO	ZINC000026389098	563027151	/nfs/dbraw/zinc/02/71/51/563027151.db2.gz	UWWZSLPTPKEDCJ-DLBZAZTESA-N	-1	1	465.402	1.721	1	0		JDAFMM
[NH3+][C@H](C(=O)OCc1cc(=O)oc2cc(OCC(=O)[O-])ccc12)[C@H](OCc1ccccc1)C(=O)[O-]	ZINC000028107410	563056321	/nfs/dbraw/zinc/05/63/21/563056321.db2.gz	YLMXXTPWVQKARU-SFTDATJTSA-N	-1	1	471.418	1.297	1	0		JDAFMM
O=c1nc2oc(-c3ccc(I)c([O-])c3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000028948554	563086620	/nfs/dbraw/zinc/08/66/20/563086620.db2.gz	NGNSMZWUMDNDPL-NWANDNLSSA-N	-1	1	470.219	1.607	1	0		JDAFMM
CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(nn3c2CCCC3)c(=O)[n-]1	ZINC000038455079	563134576	/nfs/dbraw/zinc/13/45/76/563134576.db2.gz	HOSMUHIWLUWYCF-UHFFFAOYSA-N	-1	1	487.586	1.655	1	0		JDAFMM
CC(C)CC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@H](C)[C@H]1O	ZINC000014825842	560226947	/nfs/dbraw/zinc/22/69/47/560226947.db2.gz	KJGZFCSJCWHCFC-WAWQUYLISA-N	-1	1	450.488	1.349	1	0	in-vitro	JDAFMM
COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)[C@@H](N)CO	ZINC000001550371	562921162	/nfs/dbraw/zinc/92/11/62/562921162.db2.gz	DACMKIQFOFOJTI-ZETCQYMHSA-N	-1	1	455.361	1.450	1	0		JDAFMM
CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC)[P@@](=O)([O-])O	ZINC000003800017	562928378	/nfs/dbraw/zinc/92/83/78/562928378.db2.gz	OFZSYHYIPZHCGN-GBESFXJTSA-N	-1	1	452.492	1.859	1	0		JDAFMM
CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC)[P@](=O)([O-])O	ZINC000003800017	562928379	/nfs/dbraw/zinc/92/83/79/562928379.db2.gz	OFZSYHYIPZHCGN-GBESFXJTSA-N	-1	1	452.492	1.859	1	0		JDAFMM
O=C(c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCN(c2ccccn2)CC1	ZINC000008606969	562946916	/nfs/dbraw/zinc/94/69/16/562946916.db2.gz	UFPSCPPSMMIRQP-UHFFFAOYSA-N	-1	1	483.550	1.319	3	0		JDAFMM
CCC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O	ZINC000013733518	562985673	/nfs/dbraw/zinc/98/56/73/562985673.db2.gz	KEEVKYBRVKNTDV-FHWLQOOXSA-N	-1	1	457.508	1.777	1	0		JDAFMM
CCC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O	ZINC000013733518	562985672	/nfs/dbraw/zinc/98/56/72/562985672.db2.gz	KEEVKYBRVKNTDV-FHWLQOOXSA-N	-1	1	457.508	1.777	1	0		JDAFMM
CN(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2[nH+]c(N)nc(N)c2c1	ZINC000026189966	563024298	/nfs/dbraw/zinc/02/42/98/563024298.db2.gz	MBAXRIPJWOAPEZ-QGZVFWFLSA-N	-1	1	452.471	1.478	1	0		JDAFMM
O=S(=O)(/C=C/CCc1ccccc1)[N-][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1	ZINC000028826564	563082519	/nfs/dbraw/zinc/08/25/19/563082519.db2.gz	RVHXJNMKPZMFIE-QPHOAESRSA-N	-1	1	471.641	1.926	1	0		JDAFMM
COc1c(C)c2c(c(O)c1C/C=C(\C)CN(CC[P@](=O)([O-])O)S(C)(=O)=O)C(=O)OC2	ZINC000036338584	563126339	/nfs/dbraw/zinc/12/63/39/563126339.db2.gz	KTGJSHBTTVFYHP-VZUCSPMQSA-N	-1	1	463.445	1.308	1	0		JDAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N/C1=C/CCC[C@@H](C(=O)[O-])NC(=O)C2(CCCC2)CCNC1=O	ZINC000036311079	563125690	/nfs/dbraw/zinc/12/56/90/563125690.db2.gz	JHCGDWGOFAFCAS-GVMVEIQHSA-N	-1	1	486.569	1.082	1	0		JDAFMM
CCc1c(C)c2c(c(O)c1C/C=C(\C)CN(CC[P@](=O)([O-])O)S(C)(=O)=O)C(=O)OC2	ZINC000036338580	563126345	/nfs/dbraw/zinc/12/63/45/563126345.db2.gz	TUSBFZSJFOUWHP-WUXMJOGZSA-N	-1	1	461.473	1.862	1	0		JDAFMM
CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(=O)c2c(O)cc(OC)c(C)c2[n-]1	ZINC000043020812	563164989	/nfs/dbraw/zinc/16/49/89/563164989.db2.gz	BWQMOHQRTWHXOT-UHFFFAOYSA-N	-1	1	488.566	1.948	1	0		JDAFMM
CCN(CCN(CC)S(=O)(=O)c1cc(O)ccc1O)S(=O)(=O)c1cc(O)ccc1[O-]	ZINC000045358145	563192688	/nfs/dbraw/zinc/19/26/88/563192688.db2.gz	AYXXJGWJIZXSQM-UHFFFAOYSA-N	-1	1	460.530	1.230	1	0		JDAFMM
O=C(NCc1ccccc1)c1c[n-]c2ccc(S(=O)(=O)N[C@@H]3CCCCNC3=O)cc2c1=O	ZINC000049808159	563204318	/nfs/dbraw/zinc/20/43/18/563204318.db2.gz	RRNWQAVBVCSBQT-HXUWFJFHSA-N	-1	1	468.535	1.405	1	0		JDAFMM
Cc1cccc(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1	ZINC000049832335	563204418	/nfs/dbraw/zinc/20/44/18/563204418.db2.gz	HPBHCRXYZNPBMD-UHFFFAOYSA-N	-1	1	484.578	1.724	1	0		JDAFMM
COc1cc([C@@H]2[C@@H]3CO[C@]4(O)C(=O)[C@H]2C[C@@H]([C@@H]2Oc5cc([O-])cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O	ZINC000100773806	571818971	/nfs/dbraw/zinc/81/89/71/571818971.db2.gz	RYFSLTQGWPBSRH-BEVLLQMRSA-N	-1	1	484.457	1.070	1	0	endogenous,in-man	JDAFMM
C[C@H]([NH2+][C@H](C(=O)[O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000003814175	562928837	/nfs/dbraw/zinc/92/88/37/562928837.db2.gz	LLFFWZDDRVOVRS-FIRPJDEBSA-N	-1	1	467.522	1.535	1	0		JDAFMM
Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[n-]4)CC3=O)ccc12	ZINC000013439839	562962857	/nfs/dbraw/zinc/96/28/57/562962857.db2.gz	FSRMNBLCZIURKT-UHFFFAOYSA-N	-1	1	471.930	1.775	1	0		JDAFMM
O=CN([O-])[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H](O)CO	ZINC000013471946	562965649	/nfs/dbraw/zinc/96/56/49/562965649.db2.gz	UWWZSLPTPKEDCJ-IAGOWNOFSA-N	-1	1	465.402	1.721	1	0		JDAFMM
Cc1cc(-n2ncc(=O)[n-]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1	ZINC000013487252	562967674	/nfs/dbraw/zinc/96/76/74/562967674.db2.gz	HMWYFBZWNFUGKI-UHFFFAOYSA-N	-1	1	494.913	1.401	1	0		JDAFMM
O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2n[nH]cc2C1	ZINC000013488038	562968118	/nfs/dbraw/zinc/96/81/18/562968118.db2.gz	JKYIDXULSOUUJY-WMQCIHAUSA-N	-1	1	459.591	1.635	1	0		JDAFMM
CCC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O	ZINC000013733521	562985699	/nfs/dbraw/zinc/98/56/99/562985699.db2.gz	KEEVKYBRVKNTDV-GBESFXJTSA-N	-1	1	457.508	1.777	1	0		JDAFMM
CCC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O	ZINC000013733521	562985701	/nfs/dbraw/zinc/98/57/01/562985701.db2.gz	KEEVKYBRVKNTDV-GBESFXJTSA-N	-1	1	457.508	1.777	1	0		JDAFMM
CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)[nH]c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	ZINC000013747015	562988234	/nfs/dbraw/zinc/98/82/34/562988234.db2.gz	ZNHHLURDTJYWSY-OAHLLOKOSA-N	-1	1	464.400	1.317	1	0		JDAFMM
CC(C)[C@H](NC(=O)Cn1ccc2c([n-]c(=O)n(Cc3ccccc3)c2=O)c1=O)C(=O)C(F)(F)F	ZINC000013746991	562988274	/nfs/dbraw/zinc/98/82/74/562988274.db2.gz	OXIVZQIMMUHSBZ-INIZCTEOSA-N	-1	1	478.427	1.172	1	0		JDAFMM
CCc1ccc(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)cc1	ZINC000020677370	563016438	/nfs/dbraw/zinc/01/64/38/563016438.db2.gz	HEKPXXRYMHGUDT-UHFFFAOYSA-N	-1	1	498.605	1.978	3	0		JDAFMM
Nc1nc(N)c2cc(COC(=O)Cc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1	ZINC000027299243	563042331	/nfs/dbraw/zinc/04/23/31/563042331.db2.gz	OKLPTNUPTIQKSK-KRWDZBQOSA-N	-1	1	481.465	1.128	1	0		JDAFMM
CC(C)CCn1nc(C(C)C)c([O-])c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O	ZINC000029038455	563090840	/nfs/dbraw/zinc/09/08/40/563090840.db2.gz	RTOLWFABUWFFTN-UHFFFAOYSA-N	-1	1	477.543	1.544	1	0		JDAFMM
CCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1[O-]	ZINC000029047697	563092601	/nfs/dbraw/zinc/09/26/01/563092601.db2.gz	FDIBFCOLLRLSSB-UHFFFAOYSA-N	-1	1	497.599	1.880	1	0		JDAFMM
CC[C@]1(OC(=O)[C@H](N)CCC(=O)[O-])c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3	ZINC000003594212	562927348	/nfs/dbraw/zinc/92/73/48/562927348.db2.gz	UISWBKFSNGHIFL-NSYGIPOTSA-N	-1	1	477.473	1.823	1	0		JDAFMM
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)[P@](=O)([O-])O	ZINC000013369322	562962111	/nfs/dbraw/zinc/96/21/11/562962111.db2.gz	YIIMJDHGEFYSBL-GAZPGATBSA-N	-1	1	485.518	1.636	1	0		JDAFMM
Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1	ZINC000013525044	562971443	/nfs/dbraw/zinc/97/14/43/562971443.db2.gz	ZNUDIEOBFLPDJF-MRXNPFEDSA-N	-1	1	467.438	1.199	1	0		JDAFMM
C[C@H]([NH2+][C@@H](C(=O)[O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013590067	562978256	/nfs/dbraw/zinc/97/82/56/562978256.db2.gz	LLFFWZDDRVOVRS-LRGNLBRXSA-N	-1	1	467.522	1.535	1	0		JDAFMM
CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)NC)[P@@](=O)([O-])O	ZINC000013733561	562985606	/nfs/dbraw/zinc/98/56/06/562985606.db2.gz	CNLOSJCTZRXSIW-XYJFISCASA-N	-1	1	453.480	1.254	1	0		JDAFMM
CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)NC)[P@](=O)([O-])O	ZINC000013733561	562985607	/nfs/dbraw/zinc/98/56/07/562985607.db2.gz	CNLOSJCTZRXSIW-XYJFISCASA-N	-1	1	453.480	1.254	1	0		JDAFMM
CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c([n-]c(=O)n(C)c2=O)c1=O)C(=O)C(F)(F)F	ZINC000013747019	562988200	/nfs/dbraw/zinc/98/82/00/562988200.db2.gz	XXNQRMGSCMZMGD-MRXNPFEDSA-N	-1	1	478.427	1.328	1	0		JDAFMM
CC(C)[C@H](NC(=O)Cn1ccc2c([n-]c(=O)n(CCc3ccccc3)c2=O)c1=O)C(=O)C(F)(F)F	ZINC000013746997	562988293	/nfs/dbraw/zinc/98/82/93/562988293.db2.gz	DGWKCZNPZPEOIK-KRWDZBQOSA-N	-1	1	492.454	1.366	1	0		JDAFMM
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c([n-]c(=O)n(C)c2=O)c1=O)C(=O)C(F)(F)F	ZINC000013747021	562988387	/nfs/dbraw/zinc/98/83/87/562988387.db2.gz	XXNQRMGSCMZMGD-INIZCTEOSA-N	-1	1	478.427	1.328	1	0		JDAFMM
Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c(Cl)c3)ccc2[nH+]1	ZINC000016951476	563013224	/nfs/dbraw/zinc/01/32/24/563013224.db2.gz	CEUFDEOPWBBLCY-OAHLLOKOSA-N	-1	1	458.862	1.717	1	0		JDAFMM
CN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2[nH+]c(N)nc(N)c2c1	ZINC000026189963	563024329	/nfs/dbraw/zinc/02/43/29/563024329.db2.gz	MBAXRIPJWOAPEZ-KRWDZBQOSA-N	-1	1	452.471	1.478	1	0		JDAFMM
C[C@H]([NH2+][C@@H](C(=O)[O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000026471000	563027908	/nfs/dbraw/zinc/02/79/08/563027908.db2.gz	LLFFWZDDRVOVRS-NASSWSRMSA-N	-1	1	467.522	1.535	1	0		JDAFMM
CCC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O	ZINC000029405328	563102795	/nfs/dbraw/zinc/10/27/95/563102795.db2.gz	KEEVKYBRVKNTDV-CEXWTWQISA-N	-1	1	457.508	1.777	1	0		JDAFMM
CCC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O	ZINC000029405328	563102793	/nfs/dbraw/zinc/10/27/93/563102793.db2.gz	KEEVKYBRVKNTDV-CEXWTWQISA-N	-1	1	457.508	1.777	1	0		JDAFMM
CS(=O)(=O)N(CC[N-]S(=O)(=O)C(F)(F)F)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1	ZINC000029484555	563105525	/nfs/dbraw/zinc/10/55/25/563105525.db2.gz	WDOWGGIQBOBRGM-ZBFHGGJFSA-N	-1	1	455.524	1.449	1	0		JDAFMM
CN(Cc1c[nH]c2nc(N)[nH+]c(N)c12)c1ccc(C(=O)N(C)[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000034802539	563116072	/nfs/dbraw/zinc/11/60/72/563116072.db2.gz	FZLSWQFQXKTWEX-CQSZACIVSA-N	-1	1	455.475	1.149	1	0		JDAFMM
CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C)nc2c(=O)[n-]1	ZINC000040860905	563150010	/nfs/dbraw/zinc/15/00/10/563150010.db2.gz	XXIJOINDFWVZLT-UHFFFAOYSA-N	-1	1	475.575	1.418	1	0		JDAFMM
NC(=O)C[C@H]1CCCc2sc3[n-]c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc(=O)c3c21	ZINC000040863514	563150626	/nfs/dbraw/zinc/15/06/26/563150626.db2.gz	ITADELAVAWJACR-LLVKDONJSA-N	-1	1	467.507	1.541	1	0		JDAFMM
CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(=O)c2c(O)cc(OC)cc2[n-]1	ZINC000043074860	563166637	/nfs/dbraw/zinc/16/66/37/563166637.db2.gz	PNCQCUCCHNDTNP-UHFFFAOYSA-N	-1	1	474.539	1.639	1	0		JDAFMM
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3c(C)c4c([O-])cc(O)cc4oc3=O)CC2)cc1	ZINC000045371670	563193783	/nfs/dbraw/zinc/19/37/83/563193783.db2.gz	QQSHQPIBVBEPGC-UHFFFAOYSA-N	-1	1	473.507	1.982	1	0		JDAFMM
COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c([O-])c-2c(=O)c1OC	ZINC000059769216	563209196	/nfs/dbraw/zinc/20/91/96/563209196.db2.gz	CXVSHWFUBVZVSW-YAHBSRMKSA-N	-1	1	476.434	1.095	1	0		JDAFMM
COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(=O)c2c([O-])c1OC	ZINC000059769216	563209197	/nfs/dbraw/zinc/20/91/97/563209197.db2.gz	CXVSHWFUBVZVSW-YAHBSRMKSA-N	-1	1	476.434	1.095	1	0		JDAFMM
CC(=O)OC[C@@H]1O[C@@]2(Cc3c(cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@H](O)[C@@H]1O	ZINC000095914412	560055665	/nfs/dbraw/zinc/05/56/65/560055665.db2.gz	JPQIZNMBTLLOPM-WJFJTQNHSA-N	-1	1	456.403	1.186	1	0	biogenic,in-vitro	JDAFMM
CC(=O)OC[C@@H]1O[C@@]2(Cc3c(cc(=O)c4c([O-])cc(-c5ccc(O)cc5)oc3-4)O2)[C@H](O)[C@@H]1O	ZINC000095914412	560055668	/nfs/dbraw/zinc/05/56/68/560055668.db2.gz	JPQIZNMBTLLOPM-WJFJTQNHSA-N	-1	1	456.403	1.186	1	0	biogenic,in-vitro	JDAFMM
COc1cc(-c2oc3cc([O-])cc(=O)c-3cc2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O	ZINC000085511982	560073601	/nfs/dbraw/zinc/07/36/01/560073601.db2.gz	ZWAAFZOEMBEAAF-JYCIPLEDSA-O	-1	1	463.415	1.333	1	0	biogenic,in-vitro	JDAFMM
COc1cc(-c2oc3cc(=O)cc([O-])c-3cc2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O	ZINC000085511982	560073604	/nfs/dbraw/zinc/07/36/04/560073604.db2.gz	ZWAAFZOEMBEAAF-JYCIPLEDSA-O	-1	1	463.415	1.333	1	0	biogenic,in-vitro	JDAFMM
Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1	ZINC000003916447	562929800	/nfs/dbraw/zinc/92/98/00/562929800.db2.gz	ZNUDIEOBFLPDJF-INIZCTEOSA-N	-1	1	467.438	1.199	1	0		JDAFMM
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)[nH]c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	ZINC000013747017	562988262	/nfs/dbraw/zinc/98/82/62/562988262.db2.gz	ZNHHLURDTJYWSY-HNNXBMFYSA-N	-1	1	464.400	1.317	1	0		JDAFMM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(COCC(=O)[O-])cc3)CC2)ccc1O	ZINC000013862648	563003103	/nfs/dbraw/zinc/00/31/03/563003103.db2.gz	SDGBOACSFGQGSM-QFIPXVFZSA-N	-1	1	493.582	1.657	1	0		JDAFMM
Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2[nH+]1	ZINC000017106162	563013457	/nfs/dbraw/zinc/01/34/57/563013457.db2.gz	WFKZHYAJLQEESN-QGZVFWFLSA-N	-1	1	466.454	1.005	1	0		JDAFMM
C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000026470995	563027900	/nfs/dbraw/zinc/02/79/00/563027900.db2.gz	LLFFWZDDRVOVRS-CZGNIMDHSA-N	-1	1	467.522	1.535	1	0		JDAFMM
COC(=O)[N-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2OC2Sc3ccccc3S2)c(=O)n1	ZINC000028461796	563064585	/nfs/dbraw/zinc/06/45/85/563064585.db2.gz	POTZPXDBOBWOMZ-ZAOWEBSESA-N	-1	1	453.498	1.239	1	0		JDAFMM
CCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1[O-]	ZINC000029038459	563090756	/nfs/dbraw/zinc/09/07/56/563090756.db2.gz	ULFWQDVKNZSAAB-UHFFFAOYSA-N	-1	1	477.543	1.373	1	0		JDAFMM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)cc1	ZINC000034717883	563114865	/nfs/dbraw/zinc/11/48/65/563114865.db2.gz	MSZBMHGVHMVLSL-UHFFFAOYSA-N	-1	1	488.638	1.812	1	0		JDAFMM
CN(Cc1c[nH]c2nc(N)[nH+]c(N)c12)c1ccc(C(=O)N(C)[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000034802538	563116080	/nfs/dbraw/zinc/11/60/80/563116080.db2.gz	FZLSWQFQXKTWEX-AWEZNQCLSA-N	-1	1	455.475	1.149	1	0		JDAFMM
NC(=O)C[C@@H]1CCCc2sc3[n-]c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc(=O)c3c21	ZINC000039153190	563136271	/nfs/dbraw/zinc/13/62/71/563136271.db2.gz	ITADELAVAWJACR-NSHDSACASA-N	-1	1	467.507	1.541	1	0	in-vivo	JDAFMM