smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])cc1	ZINC000001558333	562921473	/nfs/dbraw/zinc/92/14/73/562921473.db2.gz	YFSVPBJUHQLTIQ-ZDUSSCGKSA-N	-1	0	453.463	-0.331	1	0		JBAFRM
CNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-]	ZINC000001562962	562921439	/nfs/dbraw/zinc/92/14/39/562921439.db2.gz	BOKUWBZDTDLPGM-AWEZNQCLSA-N	-1	0	467.490	-0.070	1	0		JBAFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(N)=O)cc1	ZINC000001563941	562921399	/nfs/dbraw/zinc/92/13/99/562921399.db2.gz	PZTCDGVNNVDWMI-ZDUSSCGKSA-N	-1	0	453.463	-0.331	1	0		JBAFRM
Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CC2	ZINC000001570366	562921547	/nfs/dbraw/zinc/92/15/47/562921547.db2.gz	AYMHCEXSXUOHSN-HIFRSBDPSA-O	-1	0	455.451	-0.093	1	0		JBAFRM
Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@@H]1CC2	ZINC000001570367	562921542	/nfs/dbraw/zinc/92/15/42/562921542.db2.gz	AYMHCEXSXUOHSN-ZFWWWQNUSA-O	-1	0	455.451	-0.093	1	0		JBAFRM
Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CC2	ZINC000001570368	562921540	/nfs/dbraw/zinc/92/15/40/562921540.db2.gz	AYMHCEXSXUOHSN-UKRRQHHQSA-O	-1	0	455.451	-0.093	1	0		JBAFRM
Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@@H]1CC2	ZINC000001570369	562921544	/nfs/dbraw/zinc/92/15/44/562921544.db2.gz	AYMHCEXSXUOHSN-DZGCQCFKSA-O	-1	0	455.451	-0.093	1	0		JBAFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCNC(N)=O)C(=O)[O-])cc1	ZINC000001573238	562921536	/nfs/dbraw/zinc/92/15/36/562921536.db2.gz	UEIAXWZUZUAMSN-ZDUSSCGKSA-N	-1	0	468.478	-0.538	1	0		JBAFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CNC(N)=O)C(=O)[O-])cc1	ZINC000001573239	562921549	/nfs/dbraw/zinc/92/15/49/562921549.db2.gz	QJBLQAVLDZGISR-GFCCVEGCSA-N	-1	0	454.451	-0.928	1	0		JBAFRM
CNC(=O)NC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-]	ZINC000001574861	562921552	/nfs/dbraw/zinc/92/15/52/562921552.db2.gz	XFSACCJFAMMBAB-CYBMUJFWSA-N	-1	0	468.478	-0.667	1	0		JBAFRM
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)[O-])cc2)nc3N)[C@@H](O)[C@H]1O	ZINC000003872015	581093565	/nfs/dbraw/zinc/09/35/65/581093565.db2.gz	PAOANWZGLPPROA-WYADAEROSA-N	-1	0	499.528	-0.164	1	0		JBAFRM
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)[O-])cc2)nc3N)[C@@H](O)[C@@H]1O	ZINC000003872017	581093519	/nfs/dbraw/zinc/09/35/19/581093519.db2.gz	PAOANWZGLPPROA-VDVULAQNSA-N	-1	0	499.528	-0.164	1	0		JBAFRM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)C=Cc1ccc(NC(N)=[NH2+])cc1)C(=O)[O-]	ZINC000003921281	562929898	/nfs/dbraw/zinc/92/98/98/562929898.db2.gz	INGQZQMSAPYDLM-XEKKVZFQSA-N	-1	0	476.490	-0.694	1	0		JBAFRM
NC(=[NH2+])c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000003930378	562930098	/nfs/dbraw/zinc/93/00/98/562930098.db2.gz	XPXOBWWMCFKOKQ-ROUUACIJSA-N	-1	0	497.508	-0.138	1	0	in-vitro	JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](O)c3ccccc3)[C@H]2SC1	ZINC000004097293	194377105	/nfs/dbraw/zinc/37/71/05/194377105.db2.gz	OLVCFLKTBJRLHI-PVXIVEMSSA-N	-1	0	462.513	-0.226	1	0	in-vitro	JBAFRM
Nc1nc(=O)c2c([nH]1)NC[C@@H]1C[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)=CN21	ZINC000004650685	562933573	/nfs/dbraw/zinc/93/35/73/562933573.db2.gz	MEANFMOQMXYMCT-CHWSQXEVSA-O	-1	0	456.439	-0.614	1	0		JBAFRM
Nc1nc(=O)c2c([nH]1)NC[C@H]1C[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)=CN21	ZINC000005385485	562933967	/nfs/dbraw/zinc/93/39/67/562933967.db2.gz	MEANFMOQMXYMCT-QWHCGFSZSA-O	-1	0	456.439	-0.614	1	0		JBAFRM
COC(=O)CCC(=O)CC(=O)C1=NS(=O)(=O)c2nc(S(N)(=O)=O)c(Cl)cc2[N-]1	ZINC000005723609	562934650	/nfs/dbraw/zinc/93/46/50/562934650.db2.gz	GZCSPJVTVQKGFV-UHFFFAOYSA-N	-1	0	452.854	-0.623	1	0		JBAFRM
NC(=O)CNC(=O)[C@@H]1C[C@H](OCCC(=O)[O-])CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	ZINC000005954758	562935973	/nfs/dbraw/zinc/93/59/73/562935973.db2.gz	VUUVQKJLHXDCFV-KSZLIROESA-N	-1	0	490.513	-0.150	1	0		JBAFRM
NC(=O)CNC(=O)[C@@H]1C[C@H](OCCC(=O)[O-])CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	ZINC000005954760	562935971	/nfs/dbraw/zinc/93/59/71/562935971.db2.gz	VUUVQKJLHXDCFV-BZSNNMDCSA-N	-1	0	490.513	-0.150	1	0		JBAFRM
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O	ZINC000008034865	562938719	/nfs/dbraw/zinc/93/87/19/562938719.db2.gz	PAOANWZGLPPROA-KCXPTXFHSA-N	-1	0	499.528	-0.164	1	0		JBAFRM
CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)[O-])cc2)nc3N)[C@@H](O)[C@@H]1O	ZINC000008036026	562938866	/nfs/dbraw/zinc/93/88/66/562938866.db2.gz	PAOANWZGLPPROA-ORGXJRBJSA-N	-1	0	499.528	-0.164	1	0		JBAFRM
O=S(=O)([O-])c1ccc(CCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000012405458	562959983	/nfs/dbraw/zinc/95/99/83/562959983.db2.gz	SYMLAPAVNYMQSC-NVQRDWNXSA-N	-1	0	465.488	-0.271	1	0		JBAFRM
Nc1nc(NCCc2ccc(CCC(=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000012405510	562959939	/nfs/dbraw/zinc/95/99/39/562959939.db2.gz	PZXWQOIRBVHQTI-AEVYOOLXSA-N	-1	0	458.475	-0.308	1	0		JBAFRM
CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(S(=O)(=O)[O-])c2)[C@H](O)[C@@H]1O	ZINC000012405568	562959980	/nfs/dbraw/zinc/95/99/80/562959980.db2.gz	YLBLAXOLWOEPLP-MOROJQBDSA-N	-1	0	464.460	-0.950	1	0		JBAFRM
CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccc(S(=O)(=O)[O-])cc2)[C@H](O)[C@@H]1O	ZINC000012405569	562959953	/nfs/dbraw/zinc/95/99/53/562959953.db2.gz	JAHCVIDTYFHXNW-MOROJQBDSA-N	-1	0	464.460	-0.950	1	0		JBAFRM
CC[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)C[C@@H]12	ZINC000013368799	560215080	/nfs/dbraw/zinc/21/50/80/560215080.db2.gz	AWQOXZYWBFPMRH-WQGACYEGSA-N	-1	0	457.549	-0.342	1	0	in-vitro	JBAFRM
CN1CCN(C(=O)/C=C/C2=C(C(=O)[O-])N3C(=O)/C(=C/c4ccccn4)[C@H]3S(=O)(=O)C2)CC1	ZINC000013442970	562963709	/nfs/dbraw/zinc/96/37/09/562963709.db2.gz	VQFAIXPQXQRJQR-NYZPMJGYSA-N	-1	0	458.496	-0.269	1	0		JBAFRM
[NH3+]CCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C(=O)C(=O)[O-]	ZINC000013491437	562969493	/nfs/dbraw/zinc/96/94/93/562969493.db2.gz	SSNYJNZYMNRYCK-BBWFWOEESA-N	-1	0	468.551	-0.132	1	0		JBAFRM
NC(=O)C[C@H](NC(=O)C1(NC(=O)CCc2ccc(C[P@@](=O)([O-])O)cc2)CCCCC1)C(N)=O	ZINC000013521822	562971034	/nfs/dbraw/zinc/97/10/34/562971034.db2.gz	FXKHQBNGLUTFLT-INIZCTEOSA-N	-1	0	482.474	-0.039	1	0		JBAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O	ZINC000013523021	560218366	/nfs/dbraw/zinc/21/83/66/560218366.db2.gz	AESBJQJIAHTCHE-XNIJJKJLSA-N	-1	0	467.331	-0.293	1	0	in-vitro	JBAFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC[NH2+]CC(=O)[O-])C(=O)[O-])cc1	ZINC000013649862	562981011	/nfs/dbraw/zinc/98/10/11/562981011.db2.gz	QCAVWVAVLRJWMS-HNNXBMFYSA-N	-1	0	497.516	-0.142	1	0		JBAFRM
Cc1c(=O)[nH]c(=O)n(COCCNC(=O)CNC[P@@](=O)([O-])O)c1Sc1ccccc1	ZINC000013652194	562981775	/nfs/dbraw/zinc/98/17/75/562981775.db2.gz	SDCQAMVHFAAOLE-UHFFFAOYSA-N	-1	0	458.433	-0.189	1	0		JBAFRM
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C2=CC(=O)[N-]S2(=O)=O)cc1)C(N)=O	ZINC000013674398	562983046	/nfs/dbraw/zinc/98/30/46/562983046.db2.gz	XUAXNXXWECYWCL-OALUTQOASA-N	-1	0	484.534	-0.253	1	0		JBAFRM
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@H]2CC(=O)[N-]S2(=O)=O)cc1)C(N)=O	ZINC000013674400	562983045	/nfs/dbraw/zinc/98/30/45/562983045.db2.gz	UILYPHAKDBTKQV-SLFFLAALSA-N	-1	0	486.550	-0.163	1	0		JBAFRM
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)[N-]S2(=O)=O)cc1)C(N)=O	ZINC000013674403	562983029	/nfs/dbraw/zinc/98/30/29/562983029.db2.gz	UILYPHAKDBTKQV-UFYCRDLUSA-N	-1	0	486.550	-0.163	1	0	in-vivo	JBAFRM
[NH3+][C@@H](Cn1cc(I)c(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-]	ZINC000013677293	562983557	/nfs/dbraw/zinc/98/35/57/562983557.db2.gz	HZEJBGVIAXRMKT-NSHDSACASA-N	-1	0	459.196	-0.227	1	0		JBAFRM
CO[C@H]1C(=O)N2C(C(=O)N(CC(=O)[O-])Cc3ccccc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12	ZINC000013727828	562985049	/nfs/dbraw/zinc/98/50/49/562985049.db2.gz	AYGHAARFEGKZQQ-FXAWDEMLSA-N	-1	0	466.468	-0.471	1	0		JBAFRM
NC(=[NH2+])c1ccc(C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000013730667	562985204	/nfs/dbraw/zinc/98/52/04/562985204.db2.gz	MKEZJCFTNWQOTR-IRXDYDNUSA-N	-1	0	483.481	-0.528	1	0		JBAFRM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCNC(=O)c1ccc(C(N)=[NH2+])cc1)C(=O)[O-]	ZINC000013730676	562985215	/nfs/dbraw/zinc/98/52/15/562985215.db2.gz	FXTHXYZWKCDKBY-YOEHRIQHSA-N	-1	0	463.491	-0.334	1	0		JBAFRM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C	ZINC000013775830	562990775	/nfs/dbraw/zinc/99/07/75/562990775.db2.gz	JFTVTBKITANFBS-LVGORTOPSA-N	-1	0	496.483	-0.117	1	0		JBAFRM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C	ZINC000013775831	562990760	/nfs/dbraw/zinc/99/07/60/562990760.db2.gz	JFTVTBKITANFBS-WCUVEOEZSA-N	-1	0	496.483	-0.117	1	0		JBAFRM
C[NH+](C)CCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)[O-])C(=O)[C@@H]2CCC(=O)[O-])cc1	ZINC000013778017	562991159	/nfs/dbraw/zinc/99/11/59/562991159.db2.gz	RLRVAHVRDIDRIV-KRWDZBQOSA-N	-1	0	462.503	-0.491	1	0		JBAFRM
CNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@H](C(=O)[O-])N[C@@H](CCc2ccccc2)C(=O)N1	ZINC000013779511	562991505	/nfs/dbraw/zinc/99/15/05/562991505.db2.gz	PMVTXYIJWIAFKQ-OKZBNKHCSA-N	-1	0	476.530	-0.505	1	0		JBAFRM
CCN(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)C(=O)CCC1CC[NH2+]CC1	ZINC000013780053	562991759	/nfs/dbraw/zinc/99/17/59/562991759.db2.gz	MJFHIPWYLPQUTQ-KXBFYZLASA-N	-1	0	456.540	-0.200	1	0		JBAFRM
CCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000013814516	562996203	/nfs/dbraw/zinc/99/62/03/562996203.db2.gz	VKRQPFKVQRNOCI-RYUDHWBXSA-N	-1	0	450.514	-0.011	1	0	in-vivo	JBAFRM
C[N@H+](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)[C@@H]1CNc2nc(N)[nH]c(=O)c2C1	ZINC000013820131	562997382	/nfs/dbraw/zinc/99/73/82/562997382.db2.gz	KXOQULHDJQKBOP-ZFWWWQNUSA-N	-1	0	458.475	-0.132	1	0		JBAFRM
C[N@H+](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)[C@H]1CNc2nc(N)[nH]c(=O)c2C1	ZINC000013820133	562997399	/nfs/dbraw/zinc/99/73/99/562997399.db2.gz	KXOQULHDJQKBOP-HIFRSBDPSA-N	-1	0	458.475	-0.132	1	0		JBAFRM
Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	ZINC000013835288	563001266	/nfs/dbraw/zinc/00/12/66/563001266.db2.gz	XAKMSPVIRTZZPT-CAOOACKPSA-N	-1	0	481.481	-0.320	1	0		JBAFRM
COC1=C(OC)C(=CCO[P@](=O)([O-])COCCn2cnc3c2nc(N)[nH]c3=O)OC1=O	ZINC000013919047	563004685	/nfs/dbraw/zinc/00/46/85/563004685.db2.gz	KAFJNYGGFQMKNB-OQFOIZHKSA-N	-1	0	457.336	-0.177	1	0		JBAFRM
CN1C[C@@H](NS(C)(=O)=O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C	ZINC000014979219	563010758	/nfs/dbraw/zinc/01/07/58/563010758.db2.gz	KVQATFBBHKUIDY-KBPBESRZSA-N	-1	0	453.496	-0.151	1	0		JBAFRM
CN1CCN(S(C)(=O)=O)C[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C	ZINC000014979306	563010897	/nfs/dbraw/zinc/01/08/97/563010897.db2.gz	MWPWGZXQCAMTQA-CQSZACIVSA-N	-1	0	453.496	-0.197	1	0		JBAFRM
CN(C)S(=O)(=O)N1CCN(C)[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)C1	ZINC000014979311	563010987	/nfs/dbraw/zinc/01/09/87/563010987.db2.gz	VLXQXSPUFLVMKN-OAHLLOKOSA-N	-1	0	482.538	-0.350	1	0		JBAFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])cc1	ZINC000017061377	563013421	/nfs/dbraw/zinc/01/34/21/563013421.db2.gz	YFSVPBJUHQLTIQ-CYBMUJFWSA-N	-1	0	453.463	-0.331	1	0		JBAFRM
CNC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-]	ZINC000017064412	563013452	/nfs/dbraw/zinc/01/34/52/563013452.db2.gz	BOKUWBZDTDLPGM-CQSZACIVSA-N	-1	0	467.490	-0.070	1	0		JBAFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(N)=O)cc1	ZINC000017104615	563013462	/nfs/dbraw/zinc/01/34/62/563013462.db2.gz	PZTCDGVNNVDWMI-CYBMUJFWSA-N	-1	0	453.463	-0.331	1	0		JBAFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCNC(N)=O)C(=O)[O-])cc1	ZINC000017125095	563013500	/nfs/dbraw/zinc/01/35/00/563013500.db2.gz	UEIAXWZUZUAMSN-CYBMUJFWSA-N	-1	0	468.478	-0.538	1	0		JBAFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CNC(N)=O)C(=O)[O-])cc1	ZINC000017125098	563013495	/nfs/dbraw/zinc/01/34/95/563013495.db2.gz	QJBLQAVLDZGISR-LBPRGKRZSA-N	-1	0	454.451	-0.928	1	0		JBAFRM
CNC(=O)NC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-]	ZINC000017126704	563013439	/nfs/dbraw/zinc/01/34/39/563013439.db2.gz	XFSACCJFAMMBAB-ZDUSSCGKSA-N	-1	0	468.478	-0.667	1	0		JBAFRM
CSc1nc2c(nc(C)c(=O)n2[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[n-]1	ZINC000017217596	563013833	/nfs/dbraw/zinc/01/38/33/563013833.db2.gz	OCGCRXHKNHZQSV-MHMFGPJMSA-N	-1	0	482.471	-0.166	1	0		JBAFRM
COC(=O)[C@H](Cc1ccccc1)N[P@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000017257774	563014037	/nfs/dbraw/zinc/01/40/37/563014037.db2.gz	HFEXLDAKJKRVGR-YHUYYLMFSA-N	-1	0	487.377	-0.185	1	0		JBAFRM
C=CS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(=O)[O-]	ZINC000026159568	563022786	/nfs/dbraw/zinc/02/27/86/563022786.db2.gz	XKSSBLZLZBCROG-LBPRGKRZSA-N	-1	0	457.534	-0.608	1	0		JBAFRM
CO[C@H]1C(=O)N2C(C(=O)OCc3ccc(C(=O)[O-])cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12	ZINC000026381427	563026765	/nfs/dbraw/zinc/02/67/65/563026765.db2.gz	COYUDYBWYOQQPF-DOTOQJQBSA-N	-1	0	453.425	-0.143	1	0		JBAFRM
CO[C@H]1C(=O)N2C(C(=O)N(C)Cc3ccc(C(=O)[O-])cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12	ZINC000026381533	563026790	/nfs/dbraw/zinc/02/67/90/563026790.db2.gz	VQDLJFJOUDBOID-QFBILLFUSA-N	-1	0	466.468	-0.228	1	0		JBAFRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCC(=O)[O-])C(C)C	ZINC000026401311	563027575	/nfs/dbraw/zinc/02/75/75/563027575.db2.gz	ZDCFKFWTJVRWLN-IXDGSTSKSA-N	-1	0	464.519	-0.324	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1	ZINC000026501858	563029191	/nfs/dbraw/zinc/02/91/91/563029191.db2.gz	OVBJZBPTDTZGCA-SKDRFNHKSA-N	-1	0	468.546	-0.678	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1	ZINC000026501860	563029202	/nfs/dbraw/zinc/02/92/02/563029202.db2.gz	OVBJZBPTDTZGCA-BXKDBHETSA-N	-1	0	468.546	-0.678	1	0		JBAFRM
CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@H]21	ZINC000026506951	563029426	/nfs/dbraw/zinc/02/94/26/563029426.db2.gz	IUPDCQQMRHJYBM-HKUYNNGSSA-N	-1	0	476.471	-0.753	1	0		JBAFRM
CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21	ZINC000026506955	563029443	/nfs/dbraw/zinc/02/94/43/563029443.db2.gz	IUPDCQQMRHJYBM-MJGOQNOKSA-N	-1	0	476.471	-0.753	1	0		JBAFRM
CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nnnn3CC(=O)[O-])CS(=O)(=O)[C@H]12	ZINC000026508825	563029531	/nfs/dbraw/zinc/02/95/31/563029531.db2.gz	CIPIUHMPSBWYQO-WCQYABFASA-N	-1	0	475.505	-0.943	1	0		JBAFRM
CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nnnn3CC(=O)[O-])CS(=O)(=O)[C@@H]12	ZINC000026508829	563029511	/nfs/dbraw/zinc/02/95/11/563029511.db2.gz	CIPIUHMPSBWYQO-AAEUAGOBSA-N	-1	0	475.505	-0.943	1	0		JBAFRM
CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1	ZINC000026567278	563029624	/nfs/dbraw/zinc/02/96/24/563029624.db2.gz	QAXAGSAPHPPGEA-BXKDBHETSA-N	-1	0	456.395	-0.211	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](NC(N)=O)c3ccco3)[C@@H]2SC1	ZINC000026568388	563029741	/nfs/dbraw/zinc/02/97/41/563029741.db2.gz	HMVIKIPWGMBEIO-RBZYPMLTSA-N	-1	0	494.515	-0.957	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](NC(N)=O)c3ccco3)[C@H]2SC1	ZINC000026568392	563029778	/nfs/dbraw/zinc/02/97/78/563029778.db2.gz	HMVIKIPWGMBEIO-IMSIIYSGSA-N	-1	0	494.515	-0.957	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(N)=O)c3ccco3)[C@@H]2SC1	ZINC000026568397	563029728	/nfs/dbraw/zinc/02/97/28/563029728.db2.gz	HMVIKIPWGMBEIO-RULNRJAQSA-N	-1	0	494.515	-0.957	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(N)=O)c3ccco3)[C@H]2SC1	ZINC000026568401	563029757	/nfs/dbraw/zinc/02/97/57/563029757.db2.gz	HMVIKIPWGMBEIO-GPCCPHFNSA-N	-1	0	494.515	-0.957	1	0		JBAFRM
CO[C@H]1C(=O)N2C(C(=O)OCc3cccc(C(=O)[O-])c3)=C(COC(C)=O)CS(=O)(=O)[C@H]12	ZINC000026568544	563029826	/nfs/dbraw/zinc/02/98/26/563029826.db2.gz	BMJGMDJBNQVYDB-DOTOQJQBSA-N	-1	0	453.425	-0.143	1	0		JBAFRM
CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H]([N-]C(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1	ZINC000026568636	563029892	/nfs/dbraw/zinc/02/98/92/563029892.db2.gz	QAXAGSAPHPPGEA-JOYOIKCWSA-N	-1	0	456.395	-0.211	1	0		JBAFRM
CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nc(=O)c([O-])nn3C)CS(=O)(=O)[C@H]12	ZINC000026574109	563030206	/nfs/dbraw/zinc/03/02/06/563030206.db2.gz	BDHIKOSEXLHAKU-IINYFYTJSA-N	-1	0	474.517	-0.820	1	0		JBAFRM
CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nc(=O)c([O-])nn3C)CS(=O)(=O)[C@@H]12	ZINC000026574111	563030209	/nfs/dbraw/zinc/03/02/09/563030209.db2.gz	BDHIKOSEXLHAKU-HZMBPMFUSA-N	-1	0	474.517	-0.820	1	0		JBAFRM
Nc1nc(NCCc2ccc(CCC(=O)[O-])cc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000026575759	563030408	/nfs/dbraw/zinc/03/04/08/563030408.db2.gz	PZXWQOIRBVHQTI-RKURPORMSA-N	-1	0	458.475	-0.308	1	0		JBAFRM
COC(=O)[C@H](Cc1ccccc1)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	ZINC000026673812	563033516	/nfs/dbraw/zinc/03/35/16/563033516.db2.gz	VVLBRNYALKSOFD-YRVYGCIDSA-N	-1	0	485.386	-0.637	1	0		JBAFRM
CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)[O-])=C(COC(=O)NCc3ccccc3)CS(=O)(=O)[C@H]12	ZINC000027204864	563041652	/nfs/dbraw/zinc/04/16/52/563041652.db2.gz	HKPXJDYXYCXSMI-QFBILLFUSA-N	-1	0	481.483	-0.678	1	0		JBAFRM
CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)[O-])=C(COC(=O)c3ccccc3)CS(=O)(=O)[C@H]12	ZINC000027204869	563041607	/nfs/dbraw/zinc/04/16/07/563041607.db2.gz	UERQLWZLUIKLGY-MAUKXSAKSA-N	-1	0	452.441	-0.748	1	0		JBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](O)c3ccc4c(c3)OCO4)[C@@H]2SC1	ZINC000027332005	563043268	/nfs/dbraw/zinc/04/32/68/563043268.db2.gz	NZRARNCKKMMNHM-YEWWUXTCSA-N	-1	0	450.425	-0.250	1	0		JBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](O)c3ccc4c(c3)OCO4)[C@H]2SC1	ZINC000027332009	563043275	/nfs/dbraw/zinc/04/32/75/563043275.db2.gz	NZRARNCKKMMNHM-DHSIGJKJSA-N	-1	0	450.425	-0.250	1	0		JBAFRM
CC(C)C[C@H]([NH3+])[C@@H](O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000027428940	563044138	/nfs/dbraw/zinc/04/41/38/563044138.db2.gz	PEFAGWYJHGSRSX-FLKCQLHMSA-N	-1	0	488.582	-0.564	1	0		JBAFRM
COC(=O)[C@@H](N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)c1ccccc1	ZINC000027523054	563045188	/nfs/dbraw/zinc/04/51/88/563045188.db2.gz	XOZYYTKJCGIHRE-MBEZOWKRSA-N	-1	0	470.375	-0.934	1	0		JBAFRM
CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21	ZINC000027559934	563046675	/nfs/dbraw/zinc/04/66/75/563046675.db2.gz	YCXFVWQQCGFLPT-MJGOQNOKSA-N	-1	0	460.472	-0.459	1	0		JBAFRM
NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)[O-])cc1	ZINC000027638102	563047919	/nfs/dbraw/zinc/04/79/19/563047919.db2.gz	YYESFFIUUJFYIX-INIZCTEOSA-N	-1	0	480.474	-0.869	1	0		JBAFRM
COc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)[O-])cc1	ZINC000027638391	563047941	/nfs/dbraw/zinc/04/79/41/563047941.db2.gz	UYHRAFOSAFTLGY-KRWDZBQOSA-N	-1	0	492.510	-0.999	1	0		JBAFRM
NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)[O-])cc1	ZINC000027641270	563048102	/nfs/dbraw/zinc/04/81/02/563048102.db2.gz	HTDSXHKTRHYFMS-INIZCTEOSA-N	-1	0	496.929	-0.355	1	0		JBAFRM
C[N@H+](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)[C@@H]1CNc2nc(N)[nH]c(=O)c2C1	ZINC000027707941	563049623	/nfs/dbraw/zinc/04/96/23/563049623.db2.gz	KXOQULHDJQKBOP-DZGCQCFKSA-N	-1	0	458.475	-0.132	1	0		JBAFRM
[NH3+][C@@H](CNC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027987015	563053804	/nfs/dbraw/zinc/05/38/04/563053804.db2.gz	SZXMTYLWMWJTJM-RYUDHWBXSA-N	-1	0	477.337	-0.037	1	0		JBAFRM
[NH3+][C@H](CNC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027987021	563053785	/nfs/dbraw/zinc/05/37/85/563053785.db2.gz	SZXMTYLWMWJTJM-NEPJUHHUSA-N	-1	0	477.337	-0.037	1	0		JBAFRM
[NH3+][C@@H](CNC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027987022	563053793	/nfs/dbraw/zinc/05/37/93/563053793.db2.gz	SZXMTYLWMWJTJM-NWDGAFQWSA-N	-1	0	477.337	-0.037	1	0		JBAFRM
[NH3+][C@H](CNC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027987028	563053821	/nfs/dbraw/zinc/05/38/21/563053821.db2.gz	SZXMTYLWMWJTJM-VXGBXAGGSA-N	-1	0	477.337	-0.037	1	0		JBAFRM
CCOC(=O)CNC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1	ZINC000027996251	563054224	/nfs/dbraw/zinc/05/42/24/563054224.db2.gz	PJWAXGRNBVZGLQ-KYTCBBFDSA-N	-1	0	465.440	-0.310	1	0		JBAFRM
CCOC(=O)CNC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1	ZINC000027996255	563054212	/nfs/dbraw/zinc/05/42/12/563054212.db2.gz	PJWAXGRNBVZGLQ-FUIJVIPGSA-N	-1	0	465.440	-0.310	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1	ZINC000028005962	563054472	/nfs/dbraw/zinc/05/44/72/563054472.db2.gz	OVBJZBPTDTZGCA-CABZTGNLSA-N	-1	0	468.546	-0.678	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1	ZINC000028005967	563054498	/nfs/dbraw/zinc/05/44/98/563054498.db2.gz	OVBJZBPTDTZGCA-JOYOIKCWSA-N	-1	0	468.546	-0.678	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3ccc(O)cc3)[C@@H]2SC1	ZINC000028091504	563055703	/nfs/dbraw/zinc/05/57/03/563055703.db2.gz	AVWMSSCENFMBOL-BBRMVZONSA-N	-1	0	462.513	-0.011	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3ccc(O)cc3)[C@H]2SC1	ZINC000028091510	563055682	/nfs/dbraw/zinc/05/56/82/563055682.db2.gz	AVWMSSCENFMBOL-XJKSGUPXSA-N	-1	0	462.513	-0.011	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccc(O)cc3)[C@@H]2SC1	ZINC000028091515	563055699	/nfs/dbraw/zinc/05/56/99/563055699.db2.gz	AVWMSSCENFMBOL-CJNGLKHVSA-N	-1	0	462.513	-0.011	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccc(O)cc3)[C@H]2SC1	ZINC000028091521	563055686	/nfs/dbraw/zinc/05/56/86/563055686.db2.gz	AVWMSSCENFMBOL-CZUORRHYSA-N	-1	0	462.513	-0.011	1	0		JBAFRM
CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN(C)C)n1ccnc(NCc2nonc2C)c1=O	ZINC000028133553	563057494	/nfs/dbraw/zinc/05/74/94/563057494.db2.gz	XIMSCIZHMWOJHC-ZFWWWQNUSA-N	-1	0	478.510	-0.865	1	0		JBAFRM
CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN(C)C)n1ccnc(NCc2nonc2C)c1=O	ZINC000028133559	563057514	/nfs/dbraw/zinc/05/75/14/563057514.db2.gz	XIMSCIZHMWOJHC-DZGCQCFKSA-N	-1	0	478.510	-0.865	1	0		JBAFRM
CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O	ZINC000028137525	563057705	/nfs/dbraw/zinc/05/77/05/563057705.db2.gz	MNAXVQLJZGETJF-HOCLYGCPSA-N	-1	0	492.537	-0.475	1	0		JBAFRM
CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O	ZINC000028137532	563057670	/nfs/dbraw/zinc/05/76/70/563057670.db2.gz	MNAXVQLJZGETJF-GOEBONIOSA-N	-1	0	492.537	-0.475	1	0		JBAFRM
CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000028229304	563058193	/nfs/dbraw/zinc/05/81/93/563058193.db2.gz	HRWBBDBDTBNQOM-HJWJTTGWSA-N	-1	0	496.586	-0.267	1	0		JBAFRM
CS(=O)(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)[O-]	ZINC000028239949	563058624	/nfs/dbraw/zinc/05/86/24/563058624.db2.gz	DVSLPYNPLIGTEW-CYBMUJFWSA-N	-1	0	475.487	-0.475	1	0		JBAFRM
CS(=O)(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)[O-]	ZINC000028239957	563058658	/nfs/dbraw/zinc/05/86/58/563058658.db2.gz	DVSLPYNPLIGTEW-ZDUSSCGKSA-N	-1	0	475.487	-0.475	1	0		JBAFRM
CN1CCN(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nnc(S(N)(=O)=O)s3)cc2)CC1	ZINC000028388486	563063397	/nfs/dbraw/zinc/06/33/97/563063397.db2.gz	ZDNCDNWZGWFVKE-UHFFFAOYSA-N	-1	0	492.634	-0.565	1	0		JBAFRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NN3CCOCC3)cc2)s1	ZINC000028455736	563064095	/nfs/dbraw/zinc/06/40/95/563064095.db2.gz	VATZWJYBMQBVKJ-UHFFFAOYSA-N	-1	0	479.591	-0.480	1	0		JBAFRM
CN(Cc1ccc2c(n1)[C@@H](N)NC(=[NH2+])N2)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028521726	563066447	/nfs/dbraw/zinc/06/64/47/563066447.db2.gz	FYJSYCKCYRFSOV-JQHSSLGASA-N	-1	0	455.475	-0.396	1	0		JBAFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O	ZINC000028566451	563069681	/nfs/dbraw/zinc/06/96/81/563069681.db2.gz	QSJVLJHKIMLJKM-SCFUHWHPSA-N	-1	0	465.359	-0.182	1	0		JBAFRM
COC(=O)[C@@H](C)N[P@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000028567441	563069809	/nfs/dbraw/zinc/06/98/09/563069809.db2.gz	HILIHIRMRWAPKB-MJZVAHLHSA-N	-1	0	498.223	-0.181	1	0		JBAFRM
CC(=O)NCCC[C@@H](NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-]	ZINC000028763428	563078327	/nfs/dbraw/zinc/07/83/27/563078327.db2.gz	OOUJWMTVVBEFKQ-MRXNPFEDSA-N	-1	0	495.500	-0.154	1	0		JBAFRM
CC(=O)NCCC[C@H](NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-]	ZINC000028763430	563078349	/nfs/dbraw/zinc/07/83/49/563078349.db2.gz	OOUJWMTVVBEFKQ-INIZCTEOSA-N	-1	0	495.500	-0.154	1	0		JBAFRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000028819182	563080382	/nfs/dbraw/zinc/08/03/82/563080382.db2.gz	QOWJYYQWKAJRNZ-UHFFFAOYSA-N	-1	0	485.540	-0.223	1	0		JBAFRM
CCCC(=O)NC[C@@H](O)[C@H](O)[C@@H]1O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O	ZINC000028874577	563084340	/nfs/dbraw/zinc/08/43/40/563084340.db2.gz	ZMTOFPGKBSCLNR-BIPLRESBSA-N	-1	0	468.503	-0.723	1	0		JBAFRM
C[C@]1(O)CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)c3ccc(O)cc3)[C@@H]21	ZINC000028891374	563085092	/nfs/dbraw/zinc/08/50/92/563085092.db2.gz	RFCSGMIUBXUYSE-VQIZJOCYSA-N	-1	0	496.465	-0.525	1	0		JBAFRM
CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000029123537	563094245	/nfs/dbraw/zinc/09/42/45/563094245.db2.gz	HREKBPJJOGCVRC-RPZXMPESSA-N	-1	0	482.509	-0.225	1	0	in-vivo	JBAFRM
CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000029123604	563094247	/nfs/dbraw/zinc/09/42/47/563094247.db2.gz	SHWFXGMTARJGLX-MBGYTDRXSA-N	-1	0	464.519	-0.364	1	0		JBAFRM
CCC[C@H]1C(=O)N(CS(=O)(=O)[N-][C@@H](COCc2ccccc2)C(=O)OC)S(=O)(=O)N1C	ZINC000029133057	563097471	/nfs/dbraw/zinc/09/74/71/563097471.db2.gz	RVTCNQMWBIBTNH-HOTGVXAUSA-N	-1	0	477.561	-0.191	1	0		JBAFRM
CCC[C@@H]1C(=O)N(CS(=O)(=O)[N-][C@@H](COCc2ccccc2)C(=O)OC)S(=O)(=O)N1C	ZINC000029133059	563097447	/nfs/dbraw/zinc/09/74/47/563097447.db2.gz	RVTCNQMWBIBTNH-JKSUJKDBSA-N	-1	0	477.561	-0.191	1	0		JBAFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC[NH2+]CC(=O)[O-])C(=O)[O-])cc1	ZINC000029229943	563099030	/nfs/dbraw/zinc/09/90/30/563099030.db2.gz	QCAVWVAVLRJWMS-OAHLLOKOSA-N	-1	0	497.516	-0.142	1	0		JBAFRM
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CCCC[C@@H]2C(=O)[O-])C1	ZINC000029321933	563100250	/nfs/dbraw/zinc/10/02/50/563100250.db2.gz	QLHRKCLIVHROPT-BHYGNILZSA-N	-1	0	496.634	-0.026	1	0		JBAFRM
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CCCC[C@@H]2C(=O)[O-])C1	ZINC000029321936	563100248	/nfs/dbraw/zinc/10/02/48/563100248.db2.gz	QLHRKCLIVHROPT-HYVNUMGLSA-N	-1	0	496.634	-0.026	1	0		JBAFRM
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CCCC[C@H]2C(=O)[O-])C1	ZINC000029321941	563100267	/nfs/dbraw/zinc/10/02/67/563100267.db2.gz	QLHRKCLIVHROPT-XIRDDKMYSA-N	-1	0	496.634	-0.026	1	0		JBAFRM
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CCCC[C@H]2C(=O)[O-])C1	ZINC000029321946	563100235	/nfs/dbraw/zinc/10/02/35/563100235.db2.gz	QLHRKCLIVHROPT-PVAVHDDUSA-N	-1	0	496.634	-0.026	1	0		JBAFRM
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000029338639	563100891	/nfs/dbraw/zinc/10/08/91/563100891.db2.gz	UKJZDENIYJPEAF-DYWXZXKOSA-N	-1	0	450.492	-0.859	1	0		JBAFRM
COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)[C@@H](C)O)cc1	ZINC000029342845	563101218	/nfs/dbraw/zinc/10/12/18/563101218.db2.gz	KTAFTKKZPQCVPB-JHMUCCBASA-N	-1	0	480.518	-0.850	1	0		JBAFRM
CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000029344156	563101249	/nfs/dbraw/zinc/10/12/49/563101249.db2.gz	BKKXZHVIZJBOOS-DYWXZXKOSA-N	-1	0	465.507	-0.467	1	0		JBAFRM
CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000029346618	563101312	/nfs/dbraw/zinc/10/13/12/563101312.db2.gz	ISYFDPMJEIREAF-MOMAJJCNSA-N	-1	0	490.513	-0.112	1	0		JBAFRM
CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21	ZINC000029347263	563101423	/nfs/dbraw/zinc/10/14/23/563101423.db2.gz	OCKRAKMXEHORNR-HKUYNNGSSA-N	-1	0	492.539	-0.037	1	0		JBAFRM
CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21	ZINC000029347267	563101401	/nfs/dbraw/zinc/10/14/01/563101401.db2.gz	OCKRAKMXEHORNR-MJGOQNOKSA-N	-1	0	492.539	-0.037	1	0		JBAFRM
CN(CC(=O)NCC(=O)[O-])C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCc1ccc(O)cc1	ZINC000029389670	563101607	/nfs/dbraw/zinc/10/16/07/563101607.db2.gz	KMJBSINDKSLWBZ-FQEVSTJZSA-N	-1	0	498.536	-0.172	1	0		JBAFRM
CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000029390398	563101706	/nfs/dbraw/zinc/10/17/06/563101706.db2.gz	DQYZSFNEDLRNKY-SERHXAPESA-N	-1	0	476.530	-0.459	1	0		JBAFRM
CN(CC(=O)[O-])C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCc1ccc(O)cc1	ZINC000029390613	563101741	/nfs/dbraw/zinc/10/17/41/563101741.db2.gz	ZIHOOPXWIWLBHS-FQEVSTJZSA-N	-1	0	498.536	-0.172	1	0		JBAFRM
CN(C(=O)CNC(=O)CCc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000029392119	563101805	/nfs/dbraw/zinc/10/18/05/563101805.db2.gz	TTYUADLOMQRCPX-FQEVSTJZSA-N	-1	0	498.536	-0.172	1	0		JBAFRM
CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-])C(=O)CCc1ccc(O)cc1	ZINC000029392793	563101879	/nfs/dbraw/zinc/10/18/79/563101879.db2.gz	XVHWAQPADAFKRU-FQEVSTJZSA-N	-1	0	498.536	-0.172	1	0		JBAFRM
CC(C)[C@H](NC(=O)[C@@H](CC(=O)[O-])N1CC[C@H](NC(=O)Cc2ccc(C(N)=[NH2+])cc2)C1=O)C(=O)[O-]	ZINC000029407702	563103025	/nfs/dbraw/zinc/10/30/25/563103025.db2.gz	IQBAAACBONAFDA-DAYGRLMNSA-N	-1	0	475.502	-0.701	1	0		JBAFRM
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])N1CC[C@H](NC(=O)Cc2ccc(C(N)=[NH2+])cc2)C1=O)C(=O)[O-]	ZINC000029412818	563103337	/nfs/dbraw/zinc/10/33/37/563103337.db2.gz	WNJZCDFRSVWXRG-ULQDDVLXSA-N	-1	0	489.529	-0.311	1	0		JBAFRM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCNC(=O)C=Cc1ccc(NC(N)=[NH2+])cc1)C(=O)[O-]	ZINC000029469956	563104520	/nfs/dbraw/zinc/10/45/20/563104520.db2.gz	ZFZVYSICUUKDOM-NAWCWAQPSA-N	-1	0	490.517	-0.304	1	0		JBAFRM
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CC(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O	ZINC000029560277	563106973	/nfs/dbraw/zinc/10/69/73/563106973.db2.gz	DRHODRLNLRGGET-GRXQJBFDSA-N	-1	0	485.501	-0.555	1	0		JBAFRM
CCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(=O)[O-]	ZINC000029569955	563107752	/nfs/dbraw/zinc/10/77/52/563107752.db2.gz	DQHQIVAKLNPCRD-ZDUSSCGKSA-N	-1	0	473.577	-0.341	1	0		JBAFRM
[NH3+][C@H](CCC(=O)N[C@@H](CSC[C@@H]1C(=O)Nc2ccccc21)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000031904667	563108972	/nfs/dbraw/zinc/10/89/72/563108972.db2.gz	AZDHDZUSCHPULG-SCRDCRAPSA-N	-1	0	452.489	-0.667	1	0		JBAFRM
[NH3+][C@H](CCC(=O)N[C@H](CSC[C@@H]1C(=O)Nc2ccccc21)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000031904669	563108989	/nfs/dbraw/zinc/10/89/89/563108989.db2.gz	AZDHDZUSCHPULG-OUCADQQQSA-N	-1	0	452.489	-0.667	1	0		JBAFRM
COC(=O)[C@H](Cc1ccccc1)N[P@](=O)([O-])OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	ZINC000032068260	563109475	/nfs/dbraw/zinc/10/94/75/563109475.db2.gz	HFEXLDAKJKRVGR-FZKCQIBNSA-N	-1	0	487.377	-0.185	1	0		JBAFRM
COc1ccc([C@H]2CC(=O)c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O2)cc1O	ZINC000033831590	560088709	/nfs/dbraw/zinc/08/87/09/560088709.db2.gz	QSLBWGKNSBMTJL-FRWWQRSRSA-N	-1	0	464.423	-0.008	1	0	biogenic,in-vitro	JBAFRM
COc1cc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)ccc1O	ZINC000033832652	565108875	/nfs/dbraw/zinc/10/88/75/565108875.db2.gz	KZQCCKUDYVSOLC-KXESONALSA-N	-1	0	464.423	-0.008	1	0	biogenic,in-vitro	JBAFRM
COc1cc2cc(C)c(C(C)=O)c(O)c2c(O[C@@H]2O[C@H](COC(=O)C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000033834026	291425952	/nfs/dbraw/zinc/42/59/52/291425952.db2.gz	DVKQFBNYDILOTK-FSFQXNNFSA-N	-1	0	480.422	-0.121	1	0	biogenic,in-vitro	JBAFRM
CCCCC[C@@H]1O[C@@H](O)C[C@H]1SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000033914465	563111224	/nfs/dbraw/zinc/11/12/24/563111224.db2.gz	ICRIFHIWWXQBPY-CKENWRIRSA-N	-1	0	463.553	-0.347	1	0	in-vitro	JBAFRM
CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000033914467	563111211	/nfs/dbraw/zinc/11/12/11/563111211.db2.gz	ICRIFHIWWXQBPY-GGOFEBJYSA-N	-1	0	463.553	-0.347	1	0	in-vitro	JBAFRM
COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	ZINC000036238124	563124701	/nfs/dbraw/zinc/12/47/01/563124701.db2.gz	HFEXLDAKJKRVGR-XUWVNRHRSA-N	-1	0	487.377	-0.185	1	0		JBAFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC3)c(F)cc2c1=O	ZINC000036414138	563130079	/nfs/dbraw/zinc/13/00/79/563130079.db2.gz	HRDZCSNPVMDNAO-WHCFWRGISA-N	-1	0	493.488	-0.904	1	0		JBAFRM
CN1CCN(C(=O)C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)CC1	ZINC000036925342	563130873	/nfs/dbraw/zinc/13/08/73/563130873.db2.gz	DPAFVBVGSXRSSW-UHFFFAOYSA-N	-1	0	488.520	-0.320	1	0		JBAFRM
O=S(=O)([O-])Oc1cc(/C=C/c2ccc(O)cc2)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000039114574	563136208	/nfs/dbraw/zinc/13/62/08/563136208.db2.gz	WYPZTOJGOQAJJD-CUYWLFDKSA-N	-1	0	470.452	-0.077	1	0		JBAFRM
CCS(=O)(=O)CCc1c([O-])n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000039125317	563136266	/nfs/dbraw/zinc/13/62/66/563136266.db2.gz	MIJYJMAONHEJCU-UHFFFAOYSA-N	-1	0	473.511	-0.222	1	0		JBAFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	ZINC000039282064	563136535	/nfs/dbraw/zinc/13/65/35/563136535.db2.gz	ULPSIXJUWVTPGF-XHBSWPGZSA-N	-1	0	461.529	-0.259	1	0		JBAFRM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CS(C)(=O)=O)[C@H]3SC2)s1	ZINC000039400940	563136826	/nfs/dbraw/zinc/13/68/26/563136826.db2.gz	BLISEGWCLYAIMX-BXKDBHETSA-N	-1	0	464.572	-0.278	1	0		JBAFRM
O=S(=O)([O-])Oc1cc(/C=C\c2ccc(O)cc2)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000040394711	563138905	/nfs/dbraw/zinc/13/89/05/563138905.db2.gz	WYPZTOJGOQAJJD-BUFXCDORSA-N	-1	0	470.452	-0.077	1	0		JBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](O)c3ccc4c(c3)OCO4)[C@H]2SC1	ZINC000040492228	563144610	/nfs/dbraw/zinc/14/46/10/563144610.db2.gz	NZRARNCKKMMNHM-JCKWVBRZSA-N	-1	0	450.425	-0.250	1	0		JBAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](O)c3ccc4c(c3)OCO4)[C@@H]2SC1	ZINC000040492231	563144622	/nfs/dbraw/zinc/14/46/22/563144622.db2.gz	NZRARNCKKMMNHM-JOQOYGCGSA-N	-1	0	450.425	-0.250	1	0		JBAFRM
CN(Cc1ccc2c(n1)[C@H](N)NC(=[NH2+])N2)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000040540560	563145217	/nfs/dbraw/zinc/14/52/17/563145217.db2.gz	FYJSYCKCYRFSOV-CGTJXYLNSA-N	-1	0	455.475	-0.396	1	0		JBAFRM
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CCCOc1ccc(-c2cn([C@H]3C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)nn2)cc1	ZINC000040767048	563148429	/nfs/dbraw/zinc/14/84/29/563148429.db2.gz	RERMINJMOHOHPC-MIGBRYPXSA-N	-1	0	476.486	-0.139	1	0		JBAFRM
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COc1cccc(CNC(=O)c2nc(C(C)(C)NC(=O)C(=O)N(C)C)n(C)c(=O)c2[O-])c1OC	ZINC000040873414	563151719	/nfs/dbraw/zinc/15/17/19/563151719.db2.gz	HIUQYSIFZDXRMS-UHFFFAOYSA-N	-1	0	475.502	-0.127	1	0		JBAFRM
CCCC[NH2+][C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O	ZINC000040954187	563160464	/nfs/dbraw/zinc/16/04/64/563160464.db2.gz	DGLIBFYKWHJASP-AUOOEQCUSA-N	-1	0	474.555	-0.795	1	0	in-vivo	JBAFRM
Cc1nc([N-]S(=O)(=O)c2ccccc2Cl)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000040977172	563162265	/nfs/dbraw/zinc/16/22/65/563162265.db2.gz	JSDKGYSWOXGPAW-DCIASYOESA-N	-1	0	464.949	0.291	1	0		JBAFRM
Cn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)NC(=O)C(=O)N1CCOCC1	ZINC000040981234	563162498	/nfs/dbraw/zinc/16/24/98/563162498.db2.gz	DWNWXQVKMRJASU-UHFFFAOYSA-N	-1	0	475.477	-0.235	1	0		JBAFRM
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CN(C)S(=O)(=O)N1CCN(C)[C@@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)C1	ZINC000043012423	563164144	/nfs/dbraw/zinc/16/41/44/563164144.db2.gz	JDWXOQZIHBLXRS-OAQYLSRUSA-N	-1	0	496.565	-0.176	1	0		JBAFRM
CN(C)S(=O)(=O)N1CCN(C)[C@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)C1	ZINC000043012426	563164158	/nfs/dbraw/zinc/16/41/58/563164158.db2.gz	JDWXOQZIHBLXRS-NRFANRHFSA-N	-1	0	496.565	-0.176	1	0		JBAFRM
Cc1ccc(S(=O)(=O)N(CCOC[P@@](=O)([O-])O)Cn2cc(F)c(=O)[nH]c2=O)cc1	ZINC000043022433	563165160	/nfs/dbraw/zinc/16/51/60/563165160.db2.gz	POTWYPOBUJMTSF-UHFFFAOYSA-N	-1	0	451.369	-0.216	1	0		JBAFRM
CN1CCN(S(C)(=O)=O)C[C@]1(C)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C	ZINC000043061662	563165811	/nfs/dbraw/zinc/16/58/11/563165811.db2.gz	ZUEYJJHLMMKJSS-HXUWFJFHSA-N	-1	0	467.523	-0.023	1	0		JBAFRM
CN1CCN(S(C)(=O)=O)C[C@@]1(C)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C	ZINC000043061666	563165813	/nfs/dbraw/zinc/16/58/13/563165813.db2.gz	ZUEYJJHLMMKJSS-FQEVSTJZSA-N	-1	0	467.523	-0.023	1	0		JBAFRM
O=C1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000045287970	563184387	/nfs/dbraw/zinc/18/43/87/563184387.db2.gz	NCNXMTHKKFBWAH-ZSGPHXLJSA-N	-1	0	455.514	-0.637	1	0		JBAFRM
O=C1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000045287972	563184358	/nfs/dbraw/zinc/18/43/58/563184358.db2.gz	NCNXMTHKKFBWAH-NKGKWGDASA-N	-1	0	455.514	-0.637	1	0		JBAFRM
O=C1CS[C@@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000045301691	563185922	/nfs/dbraw/zinc/18/59/22/563185922.db2.gz	NCNXMTHKKFBWAH-RNJTYBCJSA-N	-1	0	455.514	-0.637	1	0		JBAFRM
O=C1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000045301693	563185860	/nfs/dbraw/zinc/18/58/60/563185860.db2.gz	NCNXMTHKKFBWAH-BVPBIZIASA-N	-1	0	455.514	-0.637	1	0		JBAFRM
O=S(=O)([N-]c1ccc(OCc2cn([C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)nn2)cc1)C(F)(F)F	ZINC000045388813	563194829	/nfs/dbraw/zinc/19/48/29/563194829.db2.gz	VXSHQHBIVSXIMC-YJNKXOJESA-N	-1	0	468.410	-0.227	1	0		JBAFRM
CNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NCc2ccc(S(=O)(=O)[O-])cc2)[C@H](O)[C@@H]1O	ZINC000049016709	563197398	/nfs/dbraw/zinc/19/73/98/563197398.db2.gz	JAHCVIDTYFHXNW-AHXJXLJNSA-N	-1	0	464.460	-0.950	1	0		JBAFRM
COC(=O)[C@@H](N[P@@](=O)([O-])OC[C@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)c1ccccc1	ZINC000049017447	563197427	/nfs/dbraw/zinc/19/74/27/563197427.db2.gz	XOZYYTKJCGIHRE-GAUGTXIDSA-N	-1	0	470.375	-0.934	1	0		JBAFRM
CNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NCc2cccc(S(=O)(=O)[O-])c2)[C@H](O)[C@@H]1O	ZINC000049020413	563197668	/nfs/dbraw/zinc/19/76/68/563197668.db2.gz	YLBLAXOLWOEPLP-AHXJXLJNSA-N	-1	0	464.460	-0.950	1	0		JBAFRM
O=C([O-])[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(F)cc1	ZINC000049033506	563198230	/nfs/dbraw/zinc/19/82/30/563198230.db2.gz	RSYQEEUIUOSBJT-KOQZAGCLSA-N	-1	0	487.484	-0.395	1	0		JBAFRM
O=C([O-])[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1ccccc1	ZINC000049035166	563198684	/nfs/dbraw/zinc/19/86/84/563198684.db2.gz	PECWFHMMQWYLNJ-UFYCRDLUSA-N	-1	0	471.510	-0.615	1	0		JBAFRM
C[C@H](CCc1ccc(O)cc1)O[C@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000049049808	563199813	/nfs/dbraw/zinc/19/98/13/563199813.db2.gz	SBAYJWHOFRCVDL-LBQWKFMXSA-N	-1	0	472.487	-0.304	1	0		JBAFRM
Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049089075	563201855	/nfs/dbraw/zinc/20/18/55/563201855.db2.gz	FNDXXZIKXUWWSU-XNIJJKJLSA-O	-1	0	488.801	-0.976	1	0		JBAFRM
Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1Cl)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049089106	563201837	/nfs/dbraw/zinc/20/18/37/563201837.db2.gz	ZUAWTVARTFVXMM-XNIJJKJLSA-O	-1	0	488.801	-0.976	1	0		JBAFRM
COC(=O)[C@H](Cc1ccccc1)O[P@@](=O)([O-])OC[C@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	ZINC000049110933	563202243	/nfs/dbraw/zinc/20/22/43/563202243.db2.gz	VVLBRNYALKSOFD-DRBLLZIRSA-N	-1	0	485.386	-0.637	1	0		JBAFRM
Nc1nc2c(c(=O)[nH]1)n(Cc1cccc(Cl)c1)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049113179	563202640	/nfs/dbraw/zinc/20/26/40/563202640.db2.gz	LNHYRHWHNOSCLV-XNIJJKJLSA-O	-1	0	488.801	-0.976	1	0		JBAFRM
C[C@@H]1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)[C@H]12	ZINC000049872185	563204438	/nfs/dbraw/zinc/20/44/38/563204438.db2.gz	VFIIXYQLZKZTSG-NDDURLOJSA-N	-1	0	496.465	-0.669	1	0		JBAFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)CC3)c(F)cc2c1=O	ZINC000058501994	563206699	/nfs/dbraw/zinc/20/66/99/563206699.db2.gz	HRDZCSNPVMDNAO-ZQOQTTQJSA-N	-1	0	493.488	-0.904	1	0		JBAFRM
COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](O)[C@@H]21	ZINC000085488685	560075672	/nfs/dbraw/zinc/07/56/72/560075672.db2.gz	XKJUTXUHWBLPCK-IMXCYMCWSA-N	-1	0	492.433	-0.097	1	0	biogenic,in-vitro	JBAFRM
NC(=O)c1oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc2c(=O)c1-c1ccc(O)cc1	ZINC000085491402	560075195	/nfs/dbraw/zinc/07/51/95/560075195.db2.gz	DLSFHBJAYPMXRF-ARSFUWKMSA-N	-1	0	473.390	-0.465	1	0	biogenic,in-vitro	JBAFRM
CC[C@]1(O)[C@H](O[C@H]2[C@@H]3C=CCC[C@H]2C=C(C(=O)OC)[C@H]3CC(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000085507385	560074391	/nfs/dbraw/zinc/07/43/91/560074391.db2.gz	ROASQELKUPLKOX-LOYWZRCBSA-N	-1	0	456.488	-0.262	1	0	biogenic,in-vitro	JBAFRM
COc1cc2cc(C)c(C(C)=O)c(O)c2c(O[C@@H]2O[C@H](COC(=O)C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)c1	ZINC000085541120	291425943	/nfs/dbraw/zinc/42/59/43/291425943.db2.gz	DVKQFBNYDILOTK-CHEMXCAPSA-N	-1	0	480.422	-0.121	1	0	biogenic,in-vitro	JBAFRM
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000095909587	560059567	/nfs/dbraw/zinc/05/95/67/560059567.db2.gz	ZNNVCFZOBVEZBI-NXURXUQWSA-N	-1	0	480.466	-0.375	1	0	biogenic,in-vitro	JBAFRM
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000095909588	560059552	/nfs/dbraw/zinc/05/95/52/560059552.db2.gz	MFWOJWBKCUMOEM-SYLLQUEGSA-N	-1	0	496.465	-0.669	1	0	biogenic,in-vitro	JBAFRM
O=C([O-])Cc1ccccc1O[C@H]1O[C@H](COC(=O)CC2=CC[C@@H](O)CC2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095911666	560058007	/nfs/dbraw/zinc/05/80/07/560058007.db2.gz	DERMLURFUNHBPV-IMCOBKGOSA-N	-1	0	452.456	-0.095	1	0	biogenic,in-vitro	JBAFRM
CC1=C(C(=O)[O-])/C(=C/CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](OC(=O)/C=C\c2ccc(O)cc2)C1	ZINC000095914174	560056038	/nfs/dbraw/zinc/05/60/38/560056038.db2.gz	CBJNLOVRAFQEQH-YGBMXQMESA-N	-1	0	492.477	-0.135	1	0	biogenic,in-vitro	JBAFRM
COc1cc(C(=O)OC[C@H]2O[C@H](Oc3ccc(O)c(C(=O)[O-])c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	ZINC000095919333	291425838	/nfs/dbraw/zinc/42/58/38/291425838.db2.gz	NVNARIIEPXGYKA-YKGACUOXSA-N	-1	0	466.395	-0.152	1	0	biogenic,in-vitro	JBAFRM
CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O	ZINC000029563822	563107273	/nfs/dbraw/zinc/10/72/73/563107273.db2.gz	PAOANWZGLPPROA-SUWCGCSTSA-N	-1	0	499.528	-0.164	3	0	in-vivo	JBAFRM