smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2[nH]ncc2C1 ZINC000013488031 562968105 /nfs/dbraw/zinc/96/81/05/562968105.db2.gz PNWAKRHNXBWAAE-DJKXOVBDSA-N 1 2 464.397 2.499 1 0 JEAFLO C[C@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000013809484 562995773 /nfs/dbraw/zinc/99/57/73/562995773.db2.gz GOCPJDFITTZNCO-YVLZZHOMSA-N 1 2 466.279 2.287 1 0 JEAFLO CN(C(=O)[C@H](Cc1ccc([C@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1 ZINC000019172679 563014768 /nfs/dbraw/zinc/01/47/68/563014768.db2.gz JUZJWDXANXGQPZ-LOSJGSFVSA-N 1 2 499.681 2.277 1 0 JEAFLO COc1ccc([C@H]2[C@@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N2C)cc1OC ZINC000020109034 563015605 /nfs/dbraw/zinc/01/56/05/563015605.db2.gz WHDIKNJNRRSIBR-GOTSBHOMSA-N 1 2 453.539 2.063 3 0 JEAFLO COc1ccc([C@@H]2[C@@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N2C)cc1OC ZINC000020109032 563015656 /nfs/dbraw/zinc/01/56/56/563015656.db2.gz WHDIKNJNRRSIBR-XZOQPEGZSA-N 1 2 453.539 2.063 3 0 JEAFLO C[NH+]1CCN(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2-c2ccc(N3CCOCC3)cc2)CC1 ZINC000022927714 563017995 /nfs/dbraw/zinc/01/79/95/563017995.db2.gz STWGJFWWXVBMEE-UHFFFAOYSA-N 1 2 486.576 2.311 1 0 JEAFLO CS(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C[C@@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000026735827 563034425 /nfs/dbraw/zinc/03/44/25/563034425.db2.gz XSEDLRHNMTZLFC-JOCHJYFZSA-N 1 2 483.590 2.409 1 0 JEAFLO CC(C)c1cccc2c1C(=O)N(COc1cccc(C(=O)OCC[NH+]3CCOCC3)c1)S2(=O)=O ZINC000026942421 563037782 /nfs/dbraw/zinc/03/77/82/563037782.db2.gz ZHKXTKANJYGHSI-UHFFFAOYSA-N 1 2 488.562 2.480 1 0 JEAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(nc3cccc(CC)n32)c(=O)[nH]1 ZINC000028522143 563066504 /nfs/dbraw/zinc/06/65/04/563066504.db2.gz DXQDQBBOYMGQKB-UHFFFAOYSA-N 1 2 496.593 2.135 1 0 JEAFLO CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4c[nH+]c[nH]4)ccc3OC(C)(C)[C@H]2O)cc1 ZINC000028706611 563075604 /nfs/dbraw/zinc/07/56/04/563075604.db2.gz BCMDZHVBGMSNLW-PKTZIBPZSA-N 1 2 498.605 2.496 1 0 JEAFLO CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4c[nH]c[nH+]4)ccc3OC(C)(C)[C@H]2O)cc1 ZINC000028706611 563075606 /nfs/dbraw/zinc/07/56/06/563075606.db2.gz BCMDZHVBGMSNLW-PKTZIBPZSA-N 1 2 498.605 2.496 1 0 JEAFLO C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1c(F)cnc2-n1cc[nH+]c1 ZINC000028826982 563082624 /nfs/dbraw/zinc/08/26/24/563082624.db2.gz RASBPZQXUFEKOD-OAHLLOKOSA-N 1 2 468.514 2.423 1 0 JEAFLO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c21 ZINC000036066154 563121916 /nfs/dbraw/zinc/12/19/16/563121916.db2.gz SYIFSDVJHRTINI-UHFFFAOYSA-N 1 2 465.373 2.264 3 0 JEAFLO CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3[nH+]c4ccccc4n3C)[C@@H]2SC1 ZINC000040620004 563146960 /nfs/dbraw/zinc/14/69/60/563146960.db2.gz ANEMYQHAKQRMDF-APWZRJJASA-N 1 2 458.540 2.428 1 0 JEAFLO Cc1cc(CN2CCN(c3c4[nH]c(N5CC[NH+](Cn6cccn6)CC5)nc4ncc3Cl)CC2)no1 ZINC000049055237 563200570 /nfs/dbraw/zinc/20/05/70/563200570.db2.gz GROSWGMOLRNWTL-UHFFFAOYSA-N 1 2 497.007 2.206 1 0 JEAFLO COc1ccc(C[N@H+]2C[C@H](n3cnc4c3ncnc4NCc3ccncc3)O[C@H](CO)C2)cc1 ZINC000061902844 563210028 /nfs/dbraw/zinc/21/00/28/563210028.db2.gz IQDUSKPHTZJECU-LEWJYISDSA-N 1 2 461.526 2.234 3 0 JEAFLO COc1ccc(C[N@@H+]2C[C@H](n3cnc4c3ncnc4NCc3ccncc3)O[C@H](CO)C2)cc1 ZINC000061902844 563210029 /nfs/dbraw/zinc/21/00/29/563210029.db2.gz IQDUSKPHTZJECU-LEWJYISDSA-N 1 2 461.526 2.234 3 0 JEAFLO O=C(Nc1ccc(F)cc1)NC1CC[NH+](Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1 ZINC000001346101 527201315 /nfs/dbraw/zinc/20/13/15/527201315.db2.gz FHNYKTXNRALZEC-UHFFFAOYSA-N 1 2 453.478 2.375 3 0 JEAFLO O=C(C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004101473 562932383 /nfs/dbraw/zinc/93/23/83/562932383.db2.gz KXMVVQPHXQGDDF-UHFFFAOYSA-N 1 2 465.579 2.379 3 0 JEAFLO CCn1c2c(c(C)nn2-c2ccccc2)c(C)c(CCC(=O)NCC[NH+]2CCOCC2)c1=O ZINC000015942474 563012546 /nfs/dbraw/zinc/01/25/46/563012546.db2.gz OBVCEJOMDIOCLO-UHFFFAOYSA-N 1 2 451.571 2.205 3 0 JEAFLO CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022941256 563019866 /nfs/dbraw/zinc/01/98/66/563019866.db2.gz HBHUBMJSJZYOOE-UHFFFAOYSA-N 1 2 477.030 2.297 1 0 JEAFLO CCCCCn1nnn(CC[NH+]2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026389185 563027207 /nfs/dbraw/zinc/02/72/07/563027207.db2.gz AIMHYLOROVZKRZ-UHFFFAOYSA-N 1 2 472.590 2.081 1 0 JEAFLO O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CC[NH+](Cc5ccccc5)CC4)cc3cc-2[nH]1 ZINC000026987318 563038723 /nfs/dbraw/zinc/03/87/23/563038723.db2.gz JJRVINFKILQRPP-UHFFFAOYSA-N 1 2 481.578 2.321 1 0 JEAFLO CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cc[nH+]c1 ZINC000027332198 563043234 /nfs/dbraw/zinc/04/32/34/563043234.db2.gz LKJAJQNXOPUHBI-NHCUHLMSSA-N 1 2 485.585 2.194 1 0 JEAFLO CCOC(=O)n1c2ccsc2c(=O)n(CC[NH+]2CCN(c3ccccc3OC)CC2)c1=O ZINC000029480364 563105257 /nfs/dbraw/zinc/10/52/57/563105257.db2.gz KAIPOVVFTADDBY-UHFFFAOYSA-N 1 2 458.540 2.060 1 0 JEAFLO OC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3SCc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H]1O ZINC000040919282 563156622 /nfs/dbraw/zinc/15/66/22/563156622.db2.gz UJMJATDXAJIXDR-ATNYBXOESA-N 1 2 457.430 2.234 1 0 JEAFLO CCCOCCn1c(=O)c(NCC[NH+]2CCOCC2)nc2ccc(-c3ccc(OC)nc3)nc21 ZINC000043012764 563164283 /nfs/dbraw/zinc/16/42/83/563164283.db2.gz KSAKYDGQTISGJC-UHFFFAOYSA-N 1 2 468.558 2.033 1 0 in-vitro JEAFLO CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC[NH+]4CCOCC4)CC3)oc(=O)c12 ZINC000043069852 563166249 /nfs/dbraw/zinc/16/62/49/563166249.db2.gz IGHRJMJAQMMXEU-UHFFFAOYSA-N 1 2 479.581 2.275 1 0 JEAFLO O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n32)ccc1F)N1CC[NH+](CCO)CC1 ZINC000045340093 563191197 /nfs/dbraw/zinc/19/11/97/563191197.db2.gz LLFUKWDXHPJYMT-UHFFFAOYSA-N 1 2 467.328 2.414 1 0 JEAFLO CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NCC[NH+]2CCOCC2)C1 ZINC000061921513 563211053 /nfs/dbraw/zinc/21/10/53/563211053.db2.gz GTNSWIGHWVXPPW-QFIPXVFZSA-N 1 2 470.614 2.016 3 0 JEAFLO O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(N3CCOCC3)nc(NC3CCCCC3)[nH+]2)C1 ZINC000001424681 194118905 /nfs/dbraw/zinc/11/89/05/194118905.db2.gz NITDTGDVKPJGFW-ZWKOTPCHSA-N 1 2 451.575 2.238 2 0 JEAFLO O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(NC3CCCCC3)[nH+]c(N3CCOCC3)n2)C1 ZINC000001424681 194118906 /nfs/dbraw/zinc/11/89/06/194118906.db2.gz NITDTGDVKPJGFW-ZWKOTPCHSA-N 1 2 451.575 2.238 2 0 JEAFLO Cc1c(C(=O)N2CCC(C)CC2)sc2ncn(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c12 ZINC000002912188 562926076 /nfs/dbraw/zinc/92/60/76/562926076.db2.gz LRYXUPPPTNXMOJ-UHFFFAOYSA-N 1 2 494.621 2.382 1 0 JEAFLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1C[C@@H]1CCCO1)C1CCCC1)OCO3 ZINC000008582588 562939829 /nfs/dbraw/zinc/93/98/29/562939829.db2.gz CKLPIFFSSMTERV-SFHVURJKSA-N 1 2 452.515 2.367 3 0 JEAFLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1C[C@@H]1CCCO1)C1CCCC1)OCO3 ZINC000008582588 562939830 /nfs/dbraw/zinc/93/98/30/562939830.db2.gz CKLPIFFSSMTERV-SFHVURJKSA-N 1 2 452.515 2.367 3 0 JEAFLO NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc21)NC(=O)C1Cc2ccccc2C1 ZINC000013586989 562976937 /nfs/dbraw/zinc/97/69/37/562976937.db2.gz QFKAYSJWYQEVCJ-CLJLJLNGSA-N 1 2 495.583 2.218 1 0 JEAFLO NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](Cc1cccc2ccccc21)NC(=O)C1Cc2ccccc2C1 ZINC000013586989 562976940 /nfs/dbraw/zinc/97/69/40/562976940.db2.gz QFKAYSJWYQEVCJ-CLJLJLNGSA-N 1 2 495.583 2.218 1 0 JEAFLO COc1ccc(Nc2[nH+]cnc3c2c(I)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1 ZINC000013809486 562995757 /nfs/dbraw/zinc/99/57/57/562995757.db2.gz BIGRANHUKHSGPF-POFSUORWSA-N 1 2 482.278 2.427 1 0 JEAFLO Cn1cnc2c1c(=O)n(CCC[NH+]1CCN(C(c3ccccc3)c3ccccc3)CC1)c(=O)n2C ZINC000022892702 563017336 /nfs/dbraw/zinc/01/73/36/563017336.db2.gz DXMSHQCGQMDTEZ-UHFFFAOYSA-N 1 2 472.593 2.231 1 0 JEAFLO CS(=O)(=O)Nc1ccc(N2CC[NH+](C[C@@H](O)COc3cccc4c3CCCC4=O)CC2)cc1 ZINC000026732252 563034226 /nfs/dbraw/zinc/03/42/26/563034226.db2.gz GGJBLPUTILVLNH-HXUWFJFHSA-N 1 2 473.595 2.139 1 0 JEAFLO CCCn1nc(CC)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc1OCC)[nH]c2=O ZINC000028356909 563061389 /nfs/dbraw/zinc/06/13/89/563061389.db2.gz OAHFUXKBTDCSPE-UHFFFAOYSA-N 1 2 488.614 2.094 1 0 JEAFLO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2cc(OCC[n+]4cccc(O)c4)ccc2nc1-3 ZINC000028363743 563061885 /nfs/dbraw/zinc/06/18/85/563061885.db2.gz ILWZEANTSZDZIZ-MHZLTWQESA-O 1 2 486.504 2.152 1 0 JEAFLO CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)OC)n1 ZINC000028460770 563064529 /nfs/dbraw/zinc/06/45/29/563064529.db2.gz QOJNGBCPSAHYNI-FQEVSTJZSA-N 1 2 466.494 2.368 1 0 JEAFLO CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)OC)n1 ZINC000028460770 563064530 /nfs/dbraw/zinc/06/45/30/563064530.db2.gz QOJNGBCPSAHYNI-FQEVSTJZSA-N 1 2 466.494 2.368 1 0 JEAFLO Cc1cc(COc2ccc(C3(N4CC[NH2+]CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028472157 563065512 /nfs/dbraw/zinc/06/55/12/563065512.db2.gz VIJGBSAWWJKQHY-UHFFFAOYSA-N 1 2 459.506 2.429 1 0 JEAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)c3cscc3n(C(=O)C(C)C)c2=O)CC1 ZINC000029475678 563104926 /nfs/dbraw/zinc/10/49/26/563104926.db2.gz WKEVHCWVAMJOCD-UHFFFAOYSA-N 1 2 456.568 2.352 1 0 JEAFLO CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1ccc[nH]1 ZINC000029546439 563105994 /nfs/dbraw/zinc/10/59/94/563105994.db2.gz XLPHNZIXCGYIJI-MLCQCVOFSA-N 1 2 473.618 2.302 1 0 JEAFLO CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1ccc[nH]1 ZINC000029546439 563105995 /nfs/dbraw/zinc/10/59/95/563105995.db2.gz XLPHNZIXCGYIJI-MLCQCVOFSA-N 1 2 473.618 2.302 1 0 JEAFLO C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CN1CC[NH+](CCO)CC1 ZINC000040641353 563147282 /nfs/dbraw/zinc/14/72/82/563147282.db2.gz RQPOWAWQZPTSDT-RCNLLYRESA-N 1 2 456.627 2.349 1 0 JEAFLO OC[C@@H]1C[N@H+](CCNc2ccccc2)C[C@H](n2cnc3c2ncnc3NCc2ccncc2)O1 ZINC000061907851 563210703 /nfs/dbraw/zinc/21/07/03/563210703.db2.gz RUNOTCGAYGUQRU-LEWJYISDSA-N 1 2 460.542 2.137 3 0 JEAFLO OC[C@@H]1C[N@@H+](CCNc2ccccc2)C[C@H](n2cnc3c2ncnc3NCc2ccncc2)O1 ZINC000061907851 563210704 /nfs/dbraw/zinc/21/07/04/563210704.db2.gz RUNOTCGAYGUQRU-LEWJYISDSA-N 1 2 460.542 2.137 3 0 JEAFLO C/C=C(/CO)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c(Cc3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595293 560063999 /nfs/dbraw/zinc/06/39/99/560063999.db2.gz DPMUSKUDSKAKLU-LJNMVULZSA-N 1 2 496.516 2.123 1 0 biogenic,in-vitro JEAFLO C/C=C(/CO)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c(Cc3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595293 560064001 /nfs/dbraw/zinc/06/40/01/560064001.db2.gz DPMUSKUDSKAKLU-LJNMVULZSA-N 1 2 496.516 2.123 1 0 biogenic,in-vitro JEAFLO CCOC(=O)C1=CC(=CCn2cc[nH+]c2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1 ZINC000085594993 560064160 /nfs/dbraw/zinc/06/41/60/560064160.db2.gz VZJWLDKYAJOWTO-WZOILOKLSA-O 1 2 471.530 2.061 1 0 biogenic,in-vitro JEAFLO O=C(CC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000006577019 562937652 /nfs/dbraw/zinc/93/76/52/562937652.db2.gz JRUMSYUUGSWXGX-UHFFFAOYSA-N 1 2 460.538 2.195 3 0 JEAFLO COc1ccc([C@H]2[C@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N2C)cc1OC ZINC000020109038 563015628 /nfs/dbraw/zinc/01/56/28/563015628.db2.gz WHDIKNJNRRSIBR-PKTZIBPZSA-N 1 2 453.539 2.063 3 0 JEAFLO CN1CC[NH+](Cc2ccc(-c3nc4c5cnn(CCc6ccccc6)c5nc(N)n4n3)o2)CC1 ZINC000022928255 563018108 /nfs/dbraw/zinc/01/81/08/563018108.db2.gz GMZHGYVDAKKQIT-UHFFFAOYSA-N 1 2 457.542 2.306 1 0 JEAFLO C[NH+](C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3Br)[nH]c2=O)s1 ZINC000026576272 563030615 /nfs/dbraw/zinc/03/06/15/563030615.db2.gz WWVGFAAOBKVGDQ-LSQIQBGYSA-N 1 2 478.437 2.199 1 0 JEAFLO CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cc[nH+]c1 ZINC000027332206 563043252 /nfs/dbraw/zinc/04/32/52/563043252.db2.gz LKJAJQNXOPUHBI-RTWAWAEBSA-N 1 2 485.585 2.194 1 0 JEAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)[NH2+]CCOc2ccccc2/C=C/CNC1=O ZINC000036160675 563123037 /nfs/dbraw/zinc/12/30/37/563123037.db2.gz UUNHHIGVOBGYJP-VCLSSCRMSA-N 1 2 472.630 2.248 1 0 JEAFLO CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CC[N@H+]1CCc1ccccn1 ZINC000036520087 563130755 /nfs/dbraw/zinc/13/07/55/563130755.db2.gz GAMTZJAHNULQKC-UHFFFAOYSA-N 1 2 451.502 2.206 1 0 JEAFLO CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CC[N@@H+]1CCc1ccccn1 ZINC000036520087 563130757 /nfs/dbraw/zinc/13/07/57/563130757.db2.gz GAMTZJAHNULQKC-UHFFFAOYSA-N 1 2 451.502 2.206 1 0 JEAFLO CN(C)C(=O)C[NH+]1CCN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc32)CC1 ZINC000040393160 563138264 /nfs/dbraw/zinc/13/82/64/563138264.db2.gz OIPIGLANOZDFIQ-UHFFFAOYSA-N 1 2 491.527 2.326 1 0 JEAFLO Cn1c(=O)nc2n(CCC3CCCCC3)nc(-c3cccc(C[NH+]4CCOCC4)c3)nc-2c1=O ZINC000049089892 563202053 /nfs/dbraw/zinc/20/20/53/563202053.db2.gz ZQANMBATLBKAIW-UHFFFAOYSA-N 1 2 464.570 2.306 1 0 JEAFLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1C[C@H]1CCCO1)C1CCCC1)OCO3 ZINC000008582589 562939839 /nfs/dbraw/zinc/93/98/39/562939839.db2.gz CKLPIFFSSMTERV-GOSISDBHSA-N 1 2 452.515 2.367 3 0 JEAFLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1C[C@H]1CCCO1)C1CCCC1)OCO3 ZINC000008582589 562939840 /nfs/dbraw/zinc/93/98/40/562939840.db2.gz CKLPIFFSSMTERV-GOSISDBHSA-N 1 2 452.515 2.367 3 0 JEAFLO Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1 ZINC000013560661 562975419 /nfs/dbraw/zinc/97/54/19/562975419.db2.gz PNGNVUOPWWBBSY-UHFFFAOYSA-N 1 2 468.606 2.003 1 0 JEAFLO CC(C)C[C@H]([NH2+][C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-])C(=O)N1CC[NH+](C)CC1 ZINC000013734719 562985762 /nfs/dbraw/zinc/98/57/62/562985762.db2.gz IHNXSBCQZROJCS-PKTZIBPZSA-N 1 2 494.592 2.057 1 0 JEAFLO CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)nc3c2NC(=O)CO3)c1 ZINC000026288292 563025575 /nfs/dbraw/zinc/02/55/75/563025575.db2.gz CGKDNHKMKYUGJQ-UHFFFAOYSA-N 1 2 464.438 2.084 1 0 JEAFLO O=C(N[C@H](Cc1ccccc1)CN1C(=O)[C@H]2CCCN2C(=O)[C@H]1Cc1c[nH+]c[nH]1)c1ccccc1 ZINC000028021429 563055338 /nfs/dbraw/zinc/05/53/38/563055338.db2.gz ZWPCBCQTKDBMEX-WXFUMESZSA-N 1 2 471.561 2.195 1 0 JEAFLO O=C(N[C@H](Cc1ccccc1)CN1C(=O)[C@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c[nH+]1)c1ccccc1 ZINC000028021429 563055340 /nfs/dbraw/zinc/05/53/40/563055340.db2.gz ZWPCBCQTKDBMEX-WXFUMESZSA-N 1 2 471.561 2.195 1 0 JEAFLO Nc1nc(NCC[NH+]2CCN(c3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn21 ZINC000028383193 563063012 /nfs/dbraw/zinc/06/30/12/563063012.db2.gz IHQMAURBWFWJQF-UHFFFAOYSA-N 1 2 459.436 2.013 1 0 JEAFLO CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)OC)n1 ZINC000028460773 563064500 /nfs/dbraw/zinc/06/45/00/563064500.db2.gz QOJNGBCPSAHYNI-HXUWFJFHSA-N 1 2 466.494 2.368 1 0 JEAFLO CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)OC)n1 ZINC000028460773 563064501 /nfs/dbraw/zinc/06/45/01/563064501.db2.gz QOJNGBCPSAHYNI-HXUWFJFHSA-N 1 2 466.494 2.368 1 0 JEAFLO CCOC(=O)c1ccc(C[NH+]2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)o1 ZINC000028526542 563068009 /nfs/dbraw/zinc/06/80/09/563068009.db2.gz SHKIQMFMFUKNPZ-IBGZPJMESA-N 1 2 488.516 2.379 1 0 JEAFLO O=C1c2c(c(=O)n3nc(-c4ccco4)cc3n2CC[NH+]2CCOCC2)CN1Cc1ccccc1 ZINC000029127552 563095750 /nfs/dbraw/zinc/09/57/50/563095750.db2.gz YZHDURKAVVDNFF-UHFFFAOYSA-N 1 2 459.506 2.244 1 0 JEAFLO COc1ccccc1N1CC[NH+](CCNC(=O)[C@@H]2CCC(=O)N2C(=O)C2CCCCC2)CC1 ZINC000040406153 563140172 /nfs/dbraw/zinc/14/01/72/563140172.db2.gz QYNVUDIJSLZKIN-NRFANRHFSA-N 1 2 456.587 2.031 1 0 in-vitro JEAFLO CCCCSc1nc(NCC[NH+]2CCOCC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1 ZINC000040861831 563150161 /nfs/dbraw/zinc/15/01/61/563150161.db2.gz AMGJMGUVVJRBIR-UHFFFAOYSA-N 1 2 488.589 2.304 1 0 JEAFLO Cc1cc(C(=O)NCC[NH+]2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-] ZINC000043122244 563167617 /nfs/dbraw/zinc/16/76/17/563167617.db2.gz NTRLABAGVAIIGS-UHFFFAOYSA-N 1 2 496.514 2.449 1 0 JEAFLO Clc1nc(NCC[NH+]2CCOCC2)nc(NCc2ccc(I)cc2)n1 ZINC000049832327 563204398 /nfs/dbraw/zinc/20/43/98/563204398.db2.gz IGNGBYRXCGBMGS-UHFFFAOYSA-N 1 2 474.734 2.486 1 0 JEAFLO CC(=O)O[C@@]12C[C@@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@@]3(C)[C@H](O)CC[C@@](C)([C@@H]4CCC[C@@H]4[NH2+]N1)[C@@H]32 ZINC000085542424 291467451 /nfs/dbraw/zinc/46/74/51/291467451.db2.gz XHOBYJCGWJDBTF-CAQZTJLVSA-N 1 2 476.614 2.340 1 0 biogenic,in-vitro JEAFLO C/C=C(/CO)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(O)c-3c2=O)O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595280 560064009 /nfs/dbraw/zinc/06/40/09/560064009.db2.gz HHUBEQMTOGWRAI-HXORNZSJSA-N 1 2 496.516 2.145 1 0 biogenic,in-vitro JEAFLO C/C=C(/CO)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3cc2O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595280 560064011 /nfs/dbraw/zinc/06/40/11/560064011.db2.gz HHUBEQMTOGWRAI-HXORNZSJSA-N 1 2 496.516 2.145 1 0 biogenic,in-vitro JEAFLO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NCCCn3ccnc3)cn2)CC1 ZINC000003923608 562929938 /nfs/dbraw/zinc/92/99/38/562929938.db2.gz SLOMCTXEILJLPN-UHFFFAOYSA-N 1 2 476.585 2.276 1 0 JEAFLO COc1cc(-c2nc3ccc(N4CC[NH+](C)CC4)nc3[nH]2)c(OC)c2nc(COC(C)=O)[nH]c21 ZINC000005800844 562934784 /nfs/dbraw/zinc/93/47/84/562934784.db2.gz ULDFBGYGONQCDE-UHFFFAOYSA-N 1 2 465.514 2.333 1 0 JEAFLO COc1cc(-c2nc3nc(N4CC[NH+](C)CC4)ccc3[nH]2)c(OC)c2[nH]c(COC(C)=O)nc21 ZINC000005800844 562934785 /nfs/dbraw/zinc/93/47/85/562934785.db2.gz ULDFBGYGONQCDE-UHFFFAOYSA-N 1 2 465.514 2.333 1 0 JEAFLO CN1CCC=C(c2nsnc2OCCOCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000013471095 562965471 /nfs/dbraw/zinc/96/54/71/562965471.db2.gz HNWCHNFPEDKCFF-UHFFFAOYSA-N 1 2 464.617 2.302 1 0 JEAFLO CN1CCC=C(c2nsnc2OCCOCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000013471095 562965473 /nfs/dbraw/zinc/96/54/73/562965473.db2.gz HNWCHNFPEDKCFF-UHFFFAOYSA-N 1 2 464.617 2.302 1 0 JEAFLO O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(c2cccc[nH+]2)CC1)NC1N=NC(=S)S1 ZINC000013797000 562993359 /nfs/dbraw/zinc/99/33/59/562993359.db2.gz NFXJRNUPKGYOFE-INIZCTEOSA-N 1 2 487.586 2.443 1 0 JEAFLO CN(c1[nH+]cccc1CO)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000027415113 563043604 /nfs/dbraw/zinc/04/36/04/563043604.db2.gz RFFVRHGYDOPFSV-UHFFFAOYSA-N 1 2 457.556 2.168 1 0 JEAFLO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cc4c(cc2c(Cn2cc[nH+]c2)c1C3)OCO4 ZINC000027764264 563051533 /nfs/dbraw/zinc/05/15/33/563051533.db2.gz RHCZLEHYCRHNEH-VWLOTQADSA-N 1 2 472.457 2.053 1 0 JEAFLO C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1ccnc2-n1cc[nH+]c1 ZINC000028826966 563082608 /nfs/dbraw/zinc/08/26/08/563082608.db2.gz ARHPJYQUPRCXQA-MRXNPFEDSA-N 1 2 450.524 2.284 1 0 JEAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3C[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948603 563086646 /nfs/dbraw/zinc/08/66/46/563086646.db2.gz PCHDFXFDIRPXNS-HUUCEWRRSA-N 1 2 465.988 2.115 1 0 JEAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3C[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948603 563086647 /nfs/dbraw/zinc/08/66/47/563086647.db2.gz PCHDFXFDIRPXNS-HUUCEWRRSA-N 1 2 465.988 2.115 1 0 JEAFLO CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)oc1c3ncnc1NCC[NH+]1CCOCC1 ZINC000034986640 563117883 /nfs/dbraw/zinc/11/78/83/563117883.db2.gz XQPIGYNITVJZRB-UHFFFAOYSA-N 1 2 468.558 2.203 1 0 JEAFLO Cc1[nH+]c2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1 ZINC000043101623 563167195 /nfs/dbraw/zinc/16/71/95/563167195.db2.gz JTTWBGCNSJRKAJ-DNQXCXABSA-N 1 2 490.585 2.335 1 0 JEAFLO CO[C@H]1C[C@@H](C(=O)Nc2ncns2)N(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3[nH+]2)C1 ZINC000043178791 563168252 /nfs/dbraw/zinc/16/82/52/563168252.db2.gz PWFDUJQDUKYHCZ-WFASDCNBSA-N 1 2 466.531 2.157 1 0 JEAFLO OC[C@H]1O[C@@H](n2ncc3c2nc[nH+]c3SC/C=C/c2cccc(Br)c2)[C@H](O)[C@@H]1O ZINC000048999784 563196842 /nfs/dbraw/zinc/19/68/42/563196842.db2.gz FJTBNCRQEZICPX-HUFHAZCNSA-N 1 2 479.356 2.006 1 0 JEAFLO OCCNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061905783 563210345 /nfs/dbraw/zinc/21/03/45/563210345.db2.gz HEMNNAYRQDPJAZ-FCHUYYIVSA-N 1 2 460.538 2.289 3 0 JEAFLO OCCNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061905783 563210346 /nfs/dbraw/zinc/21/03/46/563210346.db2.gz HEMNNAYRQDPJAZ-FCHUYYIVSA-N 1 2 460.538 2.289 3 0 JEAFLO CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)nc3c2NC(=O)CN3)c1 ZINC000001545941 562921015 /nfs/dbraw/zinc/92/10/15/562921015.db2.gz PILHGSGBSPLDRI-UHFFFAOYSA-N 1 2 463.454 2.117 1 0 JEAFLO O=C(c1ccco1)N1CCN(c2ccc(=O)n(CC[NH+]3CCN(c4ccccc4Cl)CC3)n2)CC1 ZINC000013558460 562974374 /nfs/dbraw/zinc/97/43/74/562974374.db2.gz OJRQOKDHVPYAHT-UHFFFAOYSA-N 1 2 496.999 2.274 1 0 JEAFLO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](C[C@@H]2CCCCO2)CC1 ZINC000013833414 563000428 /nfs/dbraw/zinc/00/04/28/563000428.db2.gz QSZPAHOPAKGLBY-IBGZPJMESA-N 1 2 468.558 2.070 1 0 JEAFLO CN(C(=O)[C@H](Cc1ccc([C@H]([NH3+])NN)cc1)NS(=O)(=O)c1cccc2c1CCCC2)C1CCCC1 ZINC000019172694 563014744 /nfs/dbraw/zinc/01/47/44/563014744.db2.gz ONJLSAIQNJJWTH-UKILVPOCSA-N 1 2 499.681 2.277 1 0 JEAFLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C ZINC000020109340 563015768 /nfs/dbraw/zinc/01/57/68/563015768.db2.gz RXINJSRIAITTHR-UHFFFAOYSA-N 1 2 477.569 2.107 3 0 JEAFLO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2nnn(C3CCCCC3)c2=O)CC1 ZINC000026387712 563027097 /nfs/dbraw/zinc/02/70/97/563027097.db2.gz VKYZGANRGBMURY-UHFFFAOYSA-N 1 2 484.601 2.396 1 0 JEAFLO O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CC[NH+](CCc5ccccc5)CC4)cc3cc-2[nH]1 ZINC000026955051 563037997 /nfs/dbraw/zinc/03/79/97/563037997.db2.gz NDFSTWDDKOMPEE-UHFFFAOYSA-N 1 2 495.605 2.363 1 0 JEAFLO [NH3+]CCCCCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@@](=O)([O-])O ZINC000027561144 563046792 /nfs/dbraw/zinc/04/67/92/563046792.db2.gz XVONNVSNDXGQLX-QFIPXVFZSA-N 1 2 491.525 2.168 1 0 JEAFLO [NH3+]CCCCCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@](=O)([O-])O ZINC000027561144 563046794 /nfs/dbraw/zinc/04/67/94/563046794.db2.gz XVONNVSNDXGQLX-QFIPXVFZSA-N 1 2 491.525 2.168 1 0 JEAFLO CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1CC[NH+]1CCOCC1 ZINC000028337068 563060035 /nfs/dbraw/zinc/06/00/35/563060035.db2.gz CGYRDDYPDIHVAU-UHFFFAOYSA-N 1 2 462.547 2.385 1 0 JEAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc5c(c3)NC(=O)CO5)C4)c2n1 ZINC000028817449 563079732 /nfs/dbraw/zinc/07/97/32/563079732.db2.gz GRJQZUTWEJJCGO-INIZCTEOSA-N 1 2 470.489 2.442 1 0 JEAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3C[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948601 563086661 /nfs/dbraw/zinc/08/66/61/563086661.db2.gz PCHDFXFDIRPXNS-CABCVRRESA-N 1 2 465.988 2.115 1 0 JEAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3C[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948601 563086662 /nfs/dbraw/zinc/08/66/62/563086662.db2.gz PCHDFXFDIRPXNS-CABCVRRESA-N 1 2 465.988 2.115 1 0 JEAFLO O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](CCO)CC1 ZINC000028950654 563087127 /nfs/dbraw/zinc/08/71/27/563087127.db2.gz UDIQMHOHOCRKGM-CTNGQTDRSA-N 1 2 486.034 2.408 1 0 JEAFLO Cn1c[nH+]cc1CN1C(=O)[C@H](NS(=O)(=O)c2ccccn2)Cc2cc(Br)ccc21 ZINC000028965350 563089313 /nfs/dbraw/zinc/08/93/13/563089313.db2.gz GTJDREFTFMUDBV-MRXNPFEDSA-N 1 2 476.356 2.014 1 0 JEAFLO COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)[nH+]c(N)c2cc1-c1ccccn1 ZINC000029042032 563091810 /nfs/dbraw/zinc/09/18/10/563091810.db2.gz WMKHYEPPIUTAAB-UHFFFAOYSA-N 1 2 463.542 2.247 1 0 JEAFLO COc1ccc2c(=O)c(N(S(C)(=O)=O)S(C)(=O)=O)c(-c3ccccc3)oc2c1C[NH+](C)C ZINC000040937477 563158275 /nfs/dbraw/zinc/15/82/75/563158275.db2.gz COHAQZHGIMNXBH-UHFFFAOYSA-N 1 2 480.564 2.256 1 0 JEAFLO O=C(CN(c1nc(Cl)nc2nc[nH]c21)C1CC1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)OCc1ccccc1 ZINC000045392127 563195157 /nfs/dbraw/zinc/19/51/57/563195157.db2.gz ZUIPVLXXTAELFX-KRWDZBQOSA-N 1 2 494.943 2.169 1 0 JEAFLO O=C(CN(c1nc(Cl)nc2nc[nH]c21)C1CC1)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)OCc1ccccc1 ZINC000045392127 563195158 /nfs/dbraw/zinc/19/51/58/563195158.db2.gz ZUIPVLXXTAELFX-KRWDZBQOSA-N 1 2 494.943 2.169 1 0 JEAFLO OC[C@H]1O[C@H](n2ncc3c2nc[nH+]c3SC/C=C/c2cccc(C(F)(F)F)c2)[C@H](O)[C@@H]1O ZINC000049053378 563200276 /nfs/dbraw/zinc/20/02/76/563200276.db2.gz CZZSYEDJMNELMR-PRHATVFKSA-N 1 2 468.457 2.262 1 0 JEAFLO C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1Cl)C(F)(F)F ZINC000013808755 562995549 /nfs/dbraw/zinc/99/55/49/562995549.db2.gz VDUOAOAXBCEYSN-GOSISDBHSA-N 1 2 492.907 2.498 1 0 JEAFLO CN(C(=O)[C@H](Cc1ccc([C@@H]([NH3+])NN)cc1)NS(=O)(=O)c1cccc2c1CCCC2)C1CCCC1 ZINC000019172693 563014762 /nfs/dbraw/zinc/01/47/62/563014762.db2.gz ONJLSAIQNJJWTH-ZCYQVOJMSA-N 1 2 499.681 2.277 1 0 JEAFLO CS(=O)(=O)Nc1ccc(N2CC[NH+](C[C@H](O)COc3cccc4c3CCCC4=O)CC2)cc1 ZINC000026732256 563034241 /nfs/dbraw/zinc/03/42/41/563034241.db2.gz GGJBLPUTILVLNH-FQEVSTJZSA-N 1 2 473.595 2.139 1 0 JEAFLO CCCc1nc(C)n2c1[nH]c(-c1cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc1OCC)nc2=O ZINC000028352946 563061226 /nfs/dbraw/zinc/06/12/26/563061226.db2.gz IORIFVGSXLSIDK-UHFFFAOYSA-N 1 2 474.587 2.093 1 0 JEAFLO CS(=O)(=O)Nc1ccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc1 ZINC000035275391 563119822 /nfs/dbraw/zinc/11/98/22/563119822.db2.gz NZZAHSPYURBWLO-IBGZPJMESA-N 1 2 469.571 2.099 1 0 JEAFLO C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CN1CC[NH+](CCO)CC1 ZINC000040641347 563147310 /nfs/dbraw/zinc/14/73/10/563147310.db2.gz RQPOWAWQZPTSDT-FJWAISFTSA-N 1 2 456.627 2.349 1 0 JEAFLO O=C1OC(c2ccccc2)(c2ccccc2)[C@H]2CN(C(=S)NCC[NH+]3CCOCC3)CCN12 ZINC000042923270 563163765 /nfs/dbraw/zinc/16/37/65/563163765.db2.gz KODDLXMYIYSRPG-JOCHJYFZSA-N 1 2 466.607 2.273 1 0 JEAFLO CCCOCCn1c(=O)c(NCC[NH+]2CCOCC2)nc2ccc(-c3c(C)noc3C)nc21 ZINC000043064092 563165973 /nfs/dbraw/zinc/16/59/73/563165973.db2.gz FYFBFMCDHXMPMA-UHFFFAOYSA-N 1 2 456.547 2.234 1 0 JEAFLO CN1C(=O)NC(=O)C12Cc1cc3[nH]c(Cn4c5ccccc5n(-c5ccccn5)c4=O)[nH+]c3cc1C2 ZINC000049066525 563200686 /nfs/dbraw/zinc/20/06/86/563200686.db2.gz DMNRKPIFKROOMT-UHFFFAOYSA-N 1 2 479.500 2.131 1 0 JEAFLO CC(C)NC(=O)C[NH+]1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1 ZINC000049068361 563200933 /nfs/dbraw/zinc/20/09/33/563200933.db2.gz XIPZSRVODREROU-UHFFFAOYSA-N 1 2 461.607 2.364 1 0 JEAFLO CCOc1nc(=NNc2ccc(I)cc2C)nc(NCC[NH+]2CCOCC2)[nH]1 ZINC000049832354 563204412 /nfs/dbraw/zinc/20/44/12/563204412.db2.gz LBYISFQAZNFOFA-UHFFFAOYSA-N 1 2 499.357 2.366 1 0 JEAFLO CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@H](CC(=O)NCC[NH+]2CCOCC2)C1 ZINC000061921515 563211062 /nfs/dbraw/zinc/21/10/62/563211062.db2.gz GTNSWIGHWVXPPW-JOCHJYFZSA-N 1 2 470.614 2.016 3 0 JEAFLO [NH3+][C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2[nH]ncc2C1 ZINC000013488032 562968074 /nfs/dbraw/zinc/96/80/74/562968074.db2.gz PNWAKRHNXBWAAE-QMIHWGKISA-N 1 2 464.397 2.499 1 0 JEAFLO O=C(CCN1CCOCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[NH+]3CCOCC3)ccc1-2 ZINC000013557224 562973979 /nfs/dbraw/zinc/97/39/79/562973979.db2.gz JPPMRLYEYOUCDF-UHFFFAOYSA-N 1 2 492.576 2.220 1 0 JEAFLO CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cc[nH+]c1 ZINC000013759568 562989332 /nfs/dbraw/zinc/98/93/32/562989332.db2.gz LKJAJQNXOPUHBI-SFTDATJTSA-N 1 2 485.585 2.194 1 0 JEAFLO Cc1[nH+]c2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C ZINC000014977721 563010739 /nfs/dbraw/zinc/01/07/39/563010739.db2.gz ZUXHCWNSICPUJO-MRXNPFEDSA-N 1 2 495.605 2.331 1 0 JEAFLO CC(C)c1cccc2c1C(=O)N(COc1cccc(C(=O)NCC[NH+]3CCOCC3)c1)S2(=O)=O ZINC000026973723 563038483 /nfs/dbraw/zinc/03/84/83/563038483.db2.gz DLLBJYFXLQXDKF-UHFFFAOYSA-N 1 2 487.578 2.053 1 0 JEAFLO COc1cc2c(c(OC)c1OC(=O)C[NH+](C)C)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000028347484 563060827 /nfs/dbraw/zinc/06/08/27/563060827.db2.gz VGXCCIPNOCCGGN-SFHVURJKSA-N 1 2 470.522 2.330 1 0 JEAFLO Cc1[nH+]cn(CC(=O)NCC2CC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125726 563094917 /nfs/dbraw/zinc/09/49/17/563094917.db2.gz ZKZPMOXTTIRMBF-UHFFFAOYSA-N 1 2 483.594 2.178 1 0 JEAFLO O=C1C[N@H+](CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1 ZINC000040575805 563146462 /nfs/dbraw/zinc/14/64/62/563146462.db2.gz PTWGVYYSUNMNEA-SANMLTNESA-N 1 2 499.652 2.300 1 0 JEAFLO O=C1C[N@@H+](CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1 ZINC000040575805 563146463 /nfs/dbraw/zinc/14/64/63/563146463.db2.gz PTWGVYYSUNMNEA-SANMLTNESA-N 1 2 499.652 2.300 1 0 JEAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NC[C@H](O)CO)nc2N)cc1I ZINC000040953229 563160164 /nfs/dbraw/zinc/16/01/64/563160164.db2.gz VRXIVUXLYYNEHC-JTQLQIEISA-N 1 2 474.299 2.353 1 0 JEAFLO Clc1ccc2cc(NCCNc3nc(N4CCOCC4)nc(N4CCOCC4)[nH+]3)cnc2c1 ZINC000045367424 563193211 /nfs/dbraw/zinc/19/32/11/563193211.db2.gz RTPAPIIIRHJAGQ-UHFFFAOYSA-N 1 2 470.965 2.270 1 0 JEAFLO Clc1ccc2cc(NCCNc3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cnc2c1 ZINC000045367424 563193215 /nfs/dbraw/zinc/19/32/15/563193215.db2.gz RTPAPIIIRHJAGQ-UHFFFAOYSA-N 1 2 470.965 2.270 1 0 JEAFLO O=C(N[C@H](Cc1ccccc1)CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH+]c[nH]1)c1ccccc1 ZINC000058537998 563206994 /nfs/dbraw/zinc/20/69/94/563206994.db2.gz ZWPCBCQTKDBMEX-SGNDLWITSA-N 1 2 471.561 2.195 1 0 JEAFLO O=C(N[C@H](Cc1ccccc1)CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c[nH+]1)c1ccccc1 ZINC000058537998 563206995 /nfs/dbraw/zinc/20/69/95/563206995.db2.gz ZWPCBCQTKDBMEX-SGNDLWITSA-N 1 2 471.561 2.195 1 0 JEAFLO CCc1nc2ccc(C(=O)NCC[NH+]3CCOCC3)cn2c1N(C=O)Cc1ccc(OC)cc1 ZINC000061898047 563209904 /nfs/dbraw/zinc/20/99/04/563209904.db2.gz LLAJTMGISYZWSA-UHFFFAOYSA-N 1 2 465.554 2.130 3 0 JEAFLO N=C1NC(=[NH2+])N[C@H](c2ccc(Cl)cc2)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000001707216 562923274 /nfs/dbraw/zinc/92/32/74/562923274.db2.gz XHNFAKQGACPDTB-INIZCTEOSA-N 1 2 456.919 2.079 1 0 JEAFLO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](C[C@@H]2CCCCO2)CC1 ZINC000013725852 562984740 /nfs/dbraw/zinc/98/47/40/562984740.db2.gz PTSITFILNBCFEJ-IBGZPJMESA-N 1 2 453.543 2.277 1 0 JEAFLO C[C@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3NC2CCCCC2)[C@H](O)[C@@H]1O ZINC000013809489 562995759 /nfs/dbraw/zinc/99/57/59/562995759.db2.gz RJXAUUWXSBQABZ-KRQFVHPKSA-N 1 2 458.300 2.420 1 0 JEAFLO CCCCN(C)C(=O)[C@H](Cc1ccc([C@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000019172672 563014700 /nfs/dbraw/zinc/01/47/00/563014700.db2.gz FXOKEZWUVDSUCM-BJKOFHAPSA-N 1 2 483.638 2.409 1 0 JEAFLO CS(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C[C@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000026735832 563034429 /nfs/dbraw/zinc/03/44/29/563034429.db2.gz XSEDLRHNMTZLFC-QFIPXVFZSA-N 1 2 483.590 2.409 1 0 JEAFLO CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cc[nH+]c1 ZINC000027332202 563043238 /nfs/dbraw/zinc/04/32/38/563043238.db2.gz LKJAJQNXOPUHBI-LEWJYISDSA-N 1 2 485.585 2.194 1 0 JEAFLO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cc4c(cc2c(Cn2cc[nH+]c2)c1C3)OCCO4 ZINC000027844342 563051705 /nfs/dbraw/zinc/05/17/05/563051705.db2.gz DBEJHSGOSKXNGU-SANMLTNESA-N 1 2 486.484 2.096 1 0 JEAFLO COC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028252355 563059024 /nfs/dbraw/zinc/05/90/24/563059024.db2.gz GUASTCHDENOISQ-GIJMVEMTSA-N 1 2 453.495 2.172 1 0 JEAFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc(COC(C)=O)o4)CC3)c(F)c2)C(=O)O1 ZINC000028526788 563067972 /nfs/dbraw/zinc/06/79/72/563067972.db2.gz DYMANGHXGGBSQX-NRFANRHFSA-N 1 2 488.516 2.265 1 0 JEAFLO CC(C)(C)C(=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000040425423 563143157 /nfs/dbraw/zinc/14/31/57/563143157.db2.gz KJLBIXMCNONMEO-PZJWPPBQSA-N 1 2 450.539 2.160 1 0 JEAFLO CCCCN1C(=O)[C@H]2CC=C(c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)CN2C1=O ZINC000040846874 563149334 /nfs/dbraw/zinc/14/93/34/563149334.db2.gz YIBFMLDENXWSJF-OAQYLSRUSA-N 1 2 490.626 2.241 1 0 JEAFLO CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4ccccc4)nc(N4CCOCC4)c3s2)CC1 ZINC000049035667 563198736 /nfs/dbraw/zinc/19/87/36/563198736.db2.gz SQTKRVQOAMDAGJ-UHFFFAOYSA-N 1 2 473.624 2.272 1 0 JEAFLO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](C[C@H]2CCCCO2)CC1 ZINC000053164240 563205148 /nfs/dbraw/zinc/20/51/48/563205148.db2.gz QSZPAHOPAKGLBY-LJQANCHMSA-N 1 2 468.558 2.070 1 0 JEAFLO C[C@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3Nc2ccc(O)cc2)[C@H](O)[C@@H]1O ZINC000013809487 562995752 /nfs/dbraw/zinc/99/57/52/562995752.db2.gz YFCCHDRSKFPGSX-ADOTYWSXSA-N 1 2 468.251 2.124 1 0 JEAFLO COc1ccc([C@@H]2[C@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N2C)cc1OC ZINC000020109036 563015613 /nfs/dbraw/zinc/01/56/13/563015613.db2.gz WHDIKNJNRRSIBR-DHIUTWEWSA-N 1 2 453.539 2.063 3 0 JEAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)NC4Cc5ccccc5C4)CC3)ccc2s1 ZINC000022932438 563018582 /nfs/dbraw/zinc/01/85/82/563018582.db2.gz CXEPFTFIQJKNIY-JOCHJYFZSA-N 1 2 480.634 2.246 1 0 JEAFLO C[NH+](C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(Br)cc3)[nH]c2=O)s1 ZINC000026576838 563030712 /nfs/dbraw/zinc/03/07/12/563030712.db2.gz FZOQUHWZXQBDCH-LSQIQBGYSA-N 1 2 478.437 2.199 1 0 JEAFLO CN1C(=O)N(Cc2[nH+]c3ccccc3n2CCCS(C)(=O)=O)c2ccccc2S1(=O)=O ZINC000028824553 563081985 /nfs/dbraw/zinc/08/19/85/563081985.db2.gz RYYHWGVICCOBTO-UHFFFAOYSA-N 1 2 462.553 2.232 1 0 JEAFLO CC(C)(C(=O)NC1C2CC3(O)CC1CC(O)(C2)C3)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000035087373 563119117 /nfs/dbraw/zinc/11/91/17/563119117.db2.gz GWLIXGZMSITJSQ-UHFFFAOYSA-N 1 2 482.547 2.172 1 0 JEAFLO CC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)no2)CC1 ZINC000036351132 563126866 /nfs/dbraw/zinc/12/68/66/563126866.db2.gz YNMQDSOZPBEXSH-UHFFFAOYSA-N 1 2 461.588 2.035 3 0 JEAFLO CS(=O)(=O)CCCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(CCCCO)c1=O ZINC000038142823 563131450 /nfs/dbraw/zinc/13/14/50/563131450.db2.gz YNOMFFRQURHSSJ-UHFFFAOYSA-N 1 2 456.568 2.408 1 0 JEAFLO CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCC[NH+]3CCOCC3)cc2)nc1 ZINC000045496880 563195932 /nfs/dbraw/zinc/19/59/32/563195932.db2.gz BCGKDNVEBFBTOU-UHFFFAOYSA-N 1 2 493.607 2.446 1 0 JEAFLO OC[C@H]1O[C@@H](n2ncc3c2nc[nH+]c3SC/C=C/c2cccc(C(F)(F)F)c2)[C@H](O)[C@@H]1O ZINC000049053381 563200238 /nfs/dbraw/zinc/20/02/38/563200238.db2.gz CZZSYEDJMNELMR-HUFHAZCNSA-N 1 2 468.457 2.262 1 0 JEAFLO CN1CC[NH+](CCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1 ZINC000058584088 563208005 /nfs/dbraw/zinc/20/80/05/563208005.db2.gz TUDAVQOKSCNDJO-UHFFFAOYSA-N 1 2 475.593 2.216 1 0 JEAFLO COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)C[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000013492135 562969654 /nfs/dbraw/zinc/96/96/54/562969654.db2.gz WKTFLAJOGAQWFX-UHFFFAOYSA-N 1 2 459.506 2.433 1 0 JEAFLO COc1cc2nc(N(C)CCCNC(=O)[C@@H]3COc4ccccc4O3)[nH+]c(N)c2cc1OC ZINC000026508268 563029556 /nfs/dbraw/zinc/02/95/56/563029556.db2.gz OZULOQGVGGWARN-FQEVSTJZSA-N 1 2 453.499 2.012 1 0 JEAFLO O=C(CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2)N(CC[NH+]1CCOCC1)C1CCCCC1 ZINC000026851637 563037381 /nfs/dbraw/zinc/03/73/81/563037381.db2.gz UVBUIXHERSTRPL-UHFFFAOYSA-N 1 2 483.613 2.272 1 0 JEAFLO Cn1cnc2c1c(=O)n(CCC[NH+]1CCN(CCCSc3ccc(Cl)cc3)CC1)c(=O)n2C ZINC000027727478 563050588 /nfs/dbraw/zinc/05/05/88/563050588.db2.gz FTRPQYIOSZBBJN-UHFFFAOYSA-N 1 2 491.061 2.277 1 0 JEAFLO COC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028255908 563059238 /nfs/dbraw/zinc/05/92/38/563059238.db2.gz GUASTCHDENOISQ-CYFODOTGSA-N 1 2 453.495 2.172 1 0 JEAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1-c1nc2c(nc3cccc(C)n32)c(=O)[nH]1 ZINC000028525245 563067594 /nfs/dbraw/zinc/06/75/94/563067594.db2.gz OKNUWYISANFWFF-UHFFFAOYSA-N 1 2 496.593 2.271 1 0 JEAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc5c(c3)NC(=O)CO5)C4)c2n1 ZINC000028817450 563079736 /nfs/dbraw/zinc/07/97/36/563079736.db2.gz GRJQZUTWEJJCGO-MRXNPFEDSA-N 1 2 470.489 2.442 1 0 JEAFLO COc1cc2ncnc(N3CCc4ccc(S(=O)(=O)N5CC[NH+](C)CC5)cc4C3)c2cc1OC ZINC000040576216 563146504 /nfs/dbraw/zinc/14/65/04/563146504.db2.gz RBRHXEYZWUOMKB-UHFFFAOYSA-N 1 2 483.594 2.146 1 0 JEAFLO O=C1OC(c2ccccc2)(c2ccccc2)[C@@H]2CN(C(=S)NCC[NH+]3CCOCC3)CCN12 ZINC000042923267 563163746 /nfs/dbraw/zinc/16/37/46/563163746.db2.gz KODDLXMYIYSRPG-QFIPXVFZSA-N 1 2 466.607 2.273 1 0 JEAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(F)cc2)C1 ZINC000061878093 563209607 /nfs/dbraw/zinc/20/96/07/563209607.db2.gz BZGALGRMXVFEGH-DPCFLFMUSA-N 1 2 450.536 2.372 3 0 JEAFLO CCOC(=O)C1=CC(=CCn2cc[nH+]c2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)CCCCO)O3)O1 ZINC000085595021 291470027 /nfs/dbraw/zinc/47/00/27/291470027.db2.gz BHCYNXPINZKHLY-WMOXZNGPSA-O 1 2 485.557 2.451 1 0 biogenic,in-vitro JEAFLO O=C(NC1CCCCC1)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000019292521 563014757 /nfs/dbraw/zinc/01/47/57/563014757.db2.gz VNWORGNXGOJGEZ-UHFFFAOYSA-N 1 2 470.570 2.476 3 0 JEAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1 ZINC000022932395 563018559 /nfs/dbraw/zinc/01/85/59/563018559.db2.gz LCCPHXWRAPZDSN-OAQYLSRUSA-N 1 2 468.623 2.321 1 0 JEAFLO C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1ccnc2-n1cc[nH+]c1 ZINC000028826967 563082639 /nfs/dbraw/zinc/08/26/39/563082639.db2.gz ARHPJYQUPRCXQA-INIZCTEOSA-N 1 2 450.524 2.284 1 0 JEAFLO CS(=O)(=O)c1ccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc1 ZINC000035275429 563119825 /nfs/dbraw/zinc/11/98/25/563119825.db2.gz HAUORGHEYRCDAG-SFHVURJKSA-N 1 2 454.556 2.131 1 0 JEAFLO C[C@]12CC=C3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CN1CC[NH+](CCO)CC1 ZINC000040641356 563147312 /nfs/dbraw/zinc/14/73/12/563147312.db2.gz RQPOWAWQZPTSDT-RTROTQLVSA-N 1 2 456.627 2.349 1 0 JEAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NC[C@@H](O)CO)nc2N)cc1I ZINC000040953231 563160143 /nfs/dbraw/zinc/16/01/43/563160143.db2.gz VRXIVUXLYYNEHC-SNVBAGLBSA-N 1 2 474.299 2.353 1 0 JEAFLO OC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3SCc2ccccc2Br)[C@H](O)[C@@H]1O ZINC000040955074 563160652 /nfs/dbraw/zinc/16/06/52/563160652.db2.gz LSRYUXBMSNJFRI-ATNYBXOESA-N 1 2 452.330 2.098 1 0 JEAFLO COC(=O)c1c2c(sc1S(=O)(=O)N1CCN(C)CC1)C[N@@H+](CCCc1ccccc1)CC2 ZINC000045369202 563193592 /nfs/dbraw/zinc/19/35/92/563193592.db2.gz URBKJATYFVVDOV-UHFFFAOYSA-N 1 2 477.652 2.462 1 0 JEAFLO COC(=O)c1c2c(sc1S(=O)(=O)N1CCN(C)CC1)C[N@H+](CCCc1ccccc1)CC2 ZINC000045369202 563193593 /nfs/dbraw/zinc/19/35/93/563193593.db2.gz URBKJATYFVVDOV-UHFFFAOYSA-N 1 2 477.652 2.462 1 0 JEAFLO COc1ccc(C2=NN(CC(=O)NCCCn3cc[nH+]c3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC ZINC000045388809 563194847 /nfs/dbraw/zinc/19/48/47/563194847.db2.gz RRNXURXVGGKEOL-RBUKOAKNSA-N 1 2 451.527 2.236 1 0 JEAFLO COc1cc2nc(N(C)CCCNC(=O)[C@H]3COc4ccccc4O3)[nH+]c(N)c2cc1OC ZINC000026508272 563029522 /nfs/dbraw/zinc/02/95/22/563029522.db2.gz OZULOQGVGGWARN-HXUWFJFHSA-N 1 2 453.499 2.012 1 0 JEAFLO O=C(N[C@H](Cc1ccccc1)CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1c[nH+]c[nH]1)c1ccccc1 ZINC000028021419 563055362 /nfs/dbraw/zinc/05/53/62/563055362.db2.gz ZWPCBCQTKDBMEX-SMIHKQSGSA-N 1 2 471.561 2.195 1 0 JEAFLO O=C(N[C@H](Cc1ccccc1)CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c[nH+]1)c1ccccc1 ZINC000028021419 563055364 /nfs/dbraw/zinc/05/53/64/563055364.db2.gz ZWPCBCQTKDBMEX-SMIHKQSGSA-N 1 2 471.561 2.195 1 0 JEAFLO O=C(NCCc1c[nH+]c[nH]1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 ZINC000028655525 563074288 /nfs/dbraw/zinc/07/42/88/563074288.db2.gz XWOFEKRKUIFGQQ-UHFFFAOYSA-N 1 2 473.459 2.153 1 0 JEAFLO O=C(NCCc1c[nH]c[nH+]1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 ZINC000028655525 563074289 /nfs/dbraw/zinc/07/42/89/563074289.db2.gz XWOFEKRKUIFGQQ-UHFFFAOYSA-N 1 2 473.459 2.153 1 0 JEAFLO CS(=O)(=O)c1ccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc1 ZINC000035275435 563119840 /nfs/dbraw/zinc/11/98/40/563119840.db2.gz HAUORGHEYRCDAG-GOSISDBHSA-N 1 2 454.556 2.131 1 0 JEAFLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc32)CN1C(=O)OC(C)(C)C ZINC000040918670 563156373 /nfs/dbraw/zinc/15/63/73/563156373.db2.gz SPNABLDNJCDZFU-ICSRJNTNSA-N 1 2 467.526 2.453 1 0 JEAFLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc32)CN1C(=O)OC(C)(C)C ZINC000040918670 563156375 /nfs/dbraw/zinc/15/63/75/563156375.db2.gz SPNABLDNJCDZFU-ICSRJNTNSA-N 1 2 467.526 2.453 1 0 JEAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(F)cc2)C1 ZINC000061878092 563209628 /nfs/dbraw/zinc/20/96/28/563209628.db2.gz BZGALGRMXVFEGH-JICACKBISA-N 1 2 450.536 2.372 3 0 JEAFLO CN(C)C(=O)c1cccc(Oc2nc3c(c(Oc4cc(C(N)=[NH2+])ccc4O)n2)NC(=O)CN3)c1 ZINC000001545942 562921029 /nfs/dbraw/zinc/92/10/29/562921029.db2.gz DOZWXXUWHDLZMJ-UHFFFAOYSA-N 1 2 463.454 2.117 1 0 JEAFLO O=C(C1CCC(CNc2c(=O)c(=O)c2N2CCCCC2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000006530860 562937492 /nfs/dbraw/zinc/93/74/92/562937492.db2.gz NOMBHUGVIVEAMT-UHFFFAOYSA-N 1 2 465.598 2.235 3 0 aggregator JEAFLO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](C[C@H]2CCCCO2)CC1 ZINC000013725856 562984780 /nfs/dbraw/zinc/98/47/80/562984780.db2.gz PTSITFILNBCFEJ-LJQANCHMSA-N 1 2 453.543 2.277 1 0 JEAFLO CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C[NH3+])C(C)C ZINC000013765569 562990559 /nfs/dbraw/zinc/99/05/59/562990559.db2.gz UDKGTCOSHUSJDO-FHWLQOOXSA-N 1 2 496.555 2.095 1 0 JEAFLO CN(C(=O)[C@H](Cc1ccc([C@@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1 ZINC000019172675 563014751 /nfs/dbraw/zinc/01/47/51/563014751.db2.gz JUZJWDXANXGQPZ-DQEYMECFSA-N 1 2 499.681 2.277 1 0 JEAFLO CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2cc3[nH]cnc3cc2c(=O)[nH]1 ZINC000021290010 563016677 /nfs/dbraw/zinc/01/66/77/563016677.db2.gz OJQQFXIVAUZCJB-UHFFFAOYSA-N 1 2 482.566 2.191 1 0 JEAFLO CNC(=O)c1ccc(C[NH+]2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1 ZINC000022940151 563019579 /nfs/dbraw/zinc/01/95/79/563019579.db2.gz ZJSOFJRIJVTWTE-UHFFFAOYSA-N 1 2 484.560 2.489 1 0 JEAFLO Nc1nc(N)c(Cc2cc(I)c(O)c(I)c2)c[nH+]1 ZINC000027108225 563040427 /nfs/dbraw/zinc/04/04/27/563040427.db2.gz JQMFUPURXULSDT-UHFFFAOYSA-N 1 2 468.036 2.147 1 0 JEAFLO Nc1nc(NC2Cc3ccccc3C2)nc(C[C@H]2O[C@H](CSCCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]1 ZINC000027439106 563044389 /nfs/dbraw/zinc/04/43/89/563044389.db2.gz RXPFKAGRMYFZRZ-CJTFWIGWSA-N 1 2 493.633 2.041 1 0 JEAFLO Nc1nc(C[C@H]2O[C@H](CSCCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]c(NC2Cc3ccccc3C2)n1 ZINC000027439106 563044390 /nfs/dbraw/zinc/04/43/90/563044390.db2.gz RXPFKAGRMYFZRZ-CJTFWIGWSA-N 1 2 493.633 2.041 1 0 JEAFLO [NH3+]CCCCCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@@](=O)([O-])O ZINC000027561142 563046839 /nfs/dbraw/zinc/04/68/39/563046839.db2.gz XVONNVSNDXGQLX-JOCHJYFZSA-N 1 2 491.525 2.168 1 0 JEAFLO [NH3+]CCCCCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@](=O)([O-])O ZINC000027561142 563046841 /nfs/dbraw/zinc/04/68/41/563046841.db2.gz XVONNVSNDXGQLX-JOCHJYFZSA-N 1 2 491.525 2.168 1 0 JEAFLO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(N)c2)cc1O ZINC000028708060 563075734 /nfs/dbraw/zinc/07/57/34/563075734.db2.gz UZLBISOFSAIAQU-UHFFFAOYSA-N 1 2 495.971 2.416 1 0 JEAFLO Cn1c[nH+]cc1CN1C(=O)[C@@H](NS(=O)(=O)c2ccccn2)Cc2cc(Br)ccc21 ZINC000028965344 563089305 /nfs/dbraw/zinc/08/93/05/563089305.db2.gz GTJDREFTFMUDBV-INIZCTEOSA-N 1 2 476.356 2.014 1 0 JEAFLO CS(=O)(=O)Nc1ccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc1 ZINC000035275395 563119861 /nfs/dbraw/zinc/11/98/61/563119861.db2.gz NZZAHSPYURBWLO-LJQANCHMSA-N 1 2 469.571 2.099 1 0 JEAFLO O=C(CN1CCCCC1=O)NCC[NH+]1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1 ZINC000036187834 563123918 /nfs/dbraw/zinc/12/39/18/563123918.db2.gz HJDROFKHSGSZLZ-UHFFFAOYSA-N 1 2 460.472 2.018 1 0 JEAFLO CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3[nH+]c4ccccc4n3C)[C@H]2SC1 ZINC000040620000 563146958 /nfs/dbraw/zinc/14/69/58/563146958.db2.gz ANEMYQHAKQRMDF-VQIMIIECSA-N 1 2 458.540 2.428 1 0 JEAFLO C[C@]12CC=C3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CN1CC[NH+](CCO)CC1 ZINC000040641350 563147306 /nfs/dbraw/zinc/14/73/06/563147306.db2.gz RQPOWAWQZPTSDT-ZOWQFLOBSA-N 1 2 456.627 2.349 1 0 JEAFLO OC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3SCc2ccc(Br)cc2)[C@H](O)[C@@H]1O ZINC000040934630 563157567 /nfs/dbraw/zinc/15/75/67/563157567.db2.gz CHHGMRAJRONXKT-ATNYBXOESA-N 1 2 452.330 2.098 1 0 JEAFLO OC[C@H]1O[C@H](n2ncc3c2nc[nH+]c3SC/C=C/c2cccc(Br)c2)[C@H](O)[C@@H]1O ZINC000048999782 563196899 /nfs/dbraw/zinc/19/68/99/563196899.db2.gz FJTBNCRQEZICPX-PRHATVFKSA-N 1 2 479.356 2.006 1 0 JEAFLO CS[C@@]12CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C[C@]1(SC)CC3=COC=C[C@H](O)[C@H]3[N@@H+]1C2 ZINC000049018237 563197461 /nfs/dbraw/zinc/19/74/61/563197461.db2.gz CDGFAAZFRCAPHG-PCPGVINSSA-N 1 2 464.609 2.415 1 0 JEAFLO CS[C@@]12CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C[C@]1(SC)CC3=COC=C[C@H](O)[C@H]3[N@H+]1C2 ZINC000049018237 563197463 /nfs/dbraw/zinc/19/74/63/563197463.db2.gz CDGFAAZFRCAPHG-PCPGVINSSA-N 1 2 464.609 2.415 1 0 JEAFLO CS[C@@]12CC3=COC=C[C@H](O)[C@H]3N1C[C@]1(SC)CC3=COC=C[C@H](OC(C)=O)[C@H]3[N@@H+]1C2 ZINC000049018237 563197464 /nfs/dbraw/zinc/19/74/64/563197464.db2.gz CDGFAAZFRCAPHG-PCPGVINSSA-N 1 2 464.609 2.415 1 0 JEAFLO CS[C@@]12CC3=COC=C[C@H](O)[C@H]3N1C[C@]1(SC)CC3=COC=C[C@H](OC(C)=O)[C@H]3[N@H+]1C2 ZINC000049018237 563197466 /nfs/dbraw/zinc/19/74/66/563197466.db2.gz CDGFAAZFRCAPHG-PCPGVINSSA-N 1 2 464.609 2.415 1 0 JEAFLO O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n32)ccc1F)N1CCC2(CC1)[NH2+]CNC2=O ZINC000084382911 581101190 /nfs/dbraw/zinc/10/11/90/581101190.db2.gz XOLKYLRDCOMHDC-UHFFFAOYSA-N 1 2 492.338 2.316 1 0 JEAFLO CCCCN(C)C(=O)[C@H](Cc1ccc([C@@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000019172669 563014740 /nfs/dbraw/zinc/01/47/40/563014740.db2.gz FXOKEZWUVDSUCM-ZEQRLZLVSA-N 1 2 483.638 2.409 1 0 JEAFLO CC(C)n1c2ccccc2n(C(=O)NCCN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1=O ZINC000022939366 563019335 /nfs/dbraw/zinc/01/93/35/563019335.db2.gz DFQXKEOLEVYFLU-UHFFFAOYSA-N 1 2 465.554 2.488 1 0 JEAFLO CC(C)n1c2ccccc2n(C(=O)NCC[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1=O ZINC000022939366 563019336 /nfs/dbraw/zinc/01/93/36/563019336.db2.gz DFQXKEOLEVYFLU-UHFFFAOYSA-N 1 2 465.554 2.488 1 0 JEAFLO Nc1nc(NC2Cc3ccccc3C2)nc(C[C@@H]2O[C@H](CSCCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]1 ZINC000027439104 563044364 /nfs/dbraw/zinc/04/43/64/563044364.db2.gz RXPFKAGRMYFZRZ-SGKWCMOWSA-N 1 2 493.633 2.041 1 0 JEAFLO Nc1nc(C[C@@H]2O[C@H](CSCCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]c(NC2Cc3ccccc3C2)n1 ZINC000027439104 563044365 /nfs/dbraw/zinc/04/43/65/563044365.db2.gz RXPFKAGRMYFZRZ-SGKWCMOWSA-N 1 2 493.633 2.041 1 0 JEAFLO Nc1nc(NCCC[NH+]2CCN(c3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn21 ZINC000028387672 563063368 /nfs/dbraw/zinc/06/33/68/563063368.db2.gz NGZWHIGVBOBUQS-UHFFFAOYSA-N 1 2 473.463 2.403 1 0 JEAFLO COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c(N2CC[NH+](C)CC2)c1 ZINC000028641907 563072725 /nfs/dbraw/zinc/07/27/25/563072725.db2.gz PSAOLCBZHAWXPR-UHFFFAOYSA-N 1 2 477.565 2.377 1 0 JEAFLO Cc1nnc2n1-c1ccc(NC(=O)CN3CC[NH+](Cc4cccc5c4OCO5)CC3)cc1CC2 ZINC000040848414 563149583 /nfs/dbraw/zinc/14/95/83/563149583.db2.gz KKJSKTPDUMVWJV-UHFFFAOYSA-N 1 2 460.538 2.159 1 0 JEAFLO