smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1ccc2c(c1)nccc2NCCC[NH+]1CCN(CCC[NH+](CC2CC2)CC2CC2)CC1 ZINC000022453608 563017025 /nfs/dbraw/zinc/01/70/25/563017025.db2.gz NJVDETRDEAELLF-UHFFFAOYSA-N 2 0 470.105 4.820 1 0 JJAFRP O[C@@H](C[NH2+]Cc1ccccc1)CN1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022924759 563017532 /nfs/dbraw/zinc/01/75/32/563017532.db2.gz LWPSLBQTDYKNEJ-LJAQVGFWSA-N 2 0 493.642 4.645 1 0 JJAFRP C[NH2+]C[C@@H](CC[NH+]1CCC2(C[S@](=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026578806 563031120 /nfs/dbraw/zinc/03/11/20/563031120.db2.gz SGEMGJOQCPSDQL-LDLUVENISA-N 2 0 451.463 4.842 1 0 JJAFRP [NH2+]=C(NC1CCCC1)c1ccc(N2CCN(c3ccc(C(=[NH2+])NC4CCCC4)cc3)CC2)cc1 ZINC000026646608 563031876 /nfs/dbraw/zinc/03/18/76/563031876.db2.gz UWWFIDBTLSCVNB-UHFFFAOYSA-N 2 0 458.654 4.728 1 0 JJAFRP [NH3+]CCCC[C@H]([NH3+])C(=O)N1Cc2ccccc2[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827037 563082762 /nfs/dbraw/zinc/08/27/62/563082762.db2.gz DOUNIZVUDJWDSG-AZGAKELHSA-N 2 0 479.517 4.835 1 0 JJAFRP CC(C)[NH+]1CCN(C(=O)c2ccc([C@H](CC[NH+](C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000028892827 563085257 /nfs/dbraw/zinc/08/52/57/563085257.db2.gz IVJLIFNDWFYVMA-DEOSSOPVSA-N 2 0 477.571 4.943 1 0 JJAFRP COc1cc2c(cc1OC)[C@@H](CCC[C@H]1c3cc(OC)c(OC)cc3CC[NH+]1C)[N@H+](C)CC2 ZINC000029042724 563091891 /nfs/dbraw/zinc/09/18/91/563091891.db2.gz MULXFGRQRGZGNO-ZRZAMGCNSA-N 2 0 454.611 4.650 1 0 JJAFRP Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3cccc(N4CC[NH2+][C@@H](C)C4)c3)CC2)n1 ZINC000038413121 563134322 /nfs/dbraw/zinc/13/43/22/563134322.db2.gz NFVFIUGUGNHBRW-QHCPKHFHSA-N 2 0 458.650 4.675 1 0 JJAFRP CC1(C)CC[C@@H]([NH+]2CCC3(CC2)C(=O)N(CC[NH2+]CC2CC2)CN3c2ccccc2)c2ccccc21 ZINC000040403140 563139714 /nfs/dbraw/zinc/13/97/14/563139714.db2.gz LQMOLTNLIVUBMU-MUUNZHRXSA-N 2 0 486.704 4.940 1 0 JJAFRP CC1(C)CC[C@H]([NH+]2CCC3(CC2)C(=O)N(CC[NH2+]CC2CC2)CN3c2ccccc2)c2ccccc21 ZINC000040403137 563139721 /nfs/dbraw/zinc/13/97/21/563139721.db2.gz LQMOLTNLIVUBMU-NDEPHWFRSA-N 2 0 486.704 4.940 1 0 JJAFRP C[NH2+][C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)[N@@H+](C)C[C@@]54CC[C@@H]32)C1)C(C)C ZINC000040981062 563162552 /nfs/dbraw/zinc/16/25/52/563162552.db2.gz DFTFGLPAHCOAEP-TVSVWYSMSA-N 2 0 455.731 4.950 1 0 JJAFRP C[C@@H]1C[NH+]=C(c2ccc(Nc3nnc(Nc4ccc(C5=[NH+]C[C@H](C)N5)cc4)c4ccccc43)cc2)N1 ZINC000043017790 563164680 /nfs/dbraw/zinc/16/46/80/563164680.db2.gz FWRRPLFTTHLPDY-HDICACEKSA-N 2 0 476.588 4.594 1 0 JJAFRP c1cc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)ccc1OCCCOc1ccc(C2=[NH+][C@H]3CCCC[C@@H]3N2)cc1 ZINC000045228134 563180296 /nfs/dbraw/zinc/18/02/96/563180296.db2.gz ZOHHQEWXIQMIAL-YIPNQBBMSA-N 2 0 472.633 4.857 1 0 JJAFRP O=C(Nc1cccc(Cl)c1)N[C@H]1CC[N@H+](Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000045229300 563180800 /nfs/dbraw/zinc/18/08/00/563180800.db2.gz SFDMJWMFCDTRNG-DEOSSOPVSA-N 2 0 471.045 4.991 1 0 JJAFRP Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(C[NH2+]C4CC[NH2+]CC4)cc3)c2cc1Cl ZINC000003639576 562927487 /nfs/dbraw/zinc/92/74/87/562927487.db2.gz AFPKWYYPRYIDLR-UHFFFAOYSA-N 3 0 472.464 4.700 1 0 JJAFRP CC(=[NH2+])N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1 ZINC000009998611 562957052 /nfs/dbraw/zinc/95/70/52/562957052.db2.gz JABMRQOJSAZJAD-UHFFFAOYSA-N 2 0 454.578 4.671 1 0 in-vivo JJAFRP CCc1nc2cc(OC3CCN(C(C)=[NH2+])CC3)ccc2n1Cc1ccc2ccc(C(N)=[NH2+])cc2c1 ZINC000013441129 562963272 /nfs/dbraw/zinc/96/32/72/562963272.db2.gz RDISPMRBPXPXDR-UHFFFAOYSA-N 2 0 468.605 4.925 1 0 JJAFRP O=C(CNc1c2ccccc2[nH+]c2c1CCCC2)NCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000014946290 563006741 /nfs/dbraw/zinc/00/67/41/563006741.db2.gz AYESZVAJFBYQHK-UHFFFAOYSA-N 2 0 456.634 4.944 1 0 JJAFRP CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(OC)cc21 ZINC000015150944 563011367 /nfs/dbraw/zinc/01/13/67/563011367.db2.gz DTGZHCFJNDAHEN-IAUHIMIASA-N 2 0 466.622 4.640 1 0 in-vitro JJAFRP Cc1sc2ccc(Cl)cc2c1S(=O)(=O)Nc1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1 ZINC000026716997 563033702 /nfs/dbraw/zinc/03/37/02/563033702.db2.gz HLVPVEOVTOGVAE-UHFFFAOYSA-N 2 0 473.023 4.622 1 0 JJAFRP C[NH+]1CCN(CCCN(Cc2ccc3ccc(C(N)=[NH2+])cc3c2)C(=O)c2cccc3ccccc32)CC1 ZINC000028524763 563067328 /nfs/dbraw/zinc/06/73/28/563067328.db2.gz WXYPSKYUXBLDDI-UHFFFAOYSA-N 2 0 493.655 4.557 1 0 JJAFRP C[NH+]1CCN([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2cccc(F)c2)CC1 ZINC000028646189 563073316 /nfs/dbraw/zinc/07/33/16/563073316.db2.gz ZKAVTUCXDDRHAE-WJOKGBTCSA-N 2 0 488.695 4.908 1 0 JJAFRP C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4C[C@@H]([NH2+]CCC[NH2+]CCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000028705459 563075401 /nfs/dbraw/zinc/07/54/01/563075401.db2.gz GACNKXBDAFNARY-MUHPNKRVSA-N 3 0 479.769 4.899 1 0 JJAFRP CC[NH2+]CCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000028965593 563089290 /nfs/dbraw/zinc/08/92/90/563089290.db2.gz PFVJXIYKKZFRKA-UHFFFAOYSA-N 2 0 464.601 4.925 1 0 JJAFRP CC(C)[C@H]([NH3+])c1cccc(F)c1N1CCN(C(=O)[C@@H]2[NH2+]CC[C@@H]2c2ccc(Cl)cc2Cl)CC1 ZINC000029041013 563091540 /nfs/dbraw/zinc/09/15/40/563091540.db2.gz DMNMGAOYTCAYCS-YFXJRYMSSA-N 2 0 493.454 4.583 1 0 JJAFRP c1ccc(C[NH2+]CCN(Cc2ccc(C[NH2+]Cc3ccccn3)cc2)[C@@H]2CCCc3cccnc32)nc1 ZINC000034016610 563111780 /nfs/dbraw/zinc/11/17/80/563111780.db2.gz DTLFISKHFHZEGV-SSEXGKCCSA-N 2 0 492.671 4.831 1 0 JJAFRP Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3cccc(N4CC[NH2+][C@H](C)C4)c3)CC2)n1 ZINC000038413122 563134386 /nfs/dbraw/zinc/13/43/86/563134386.db2.gz NFVFIUGUGNHBRW-HSZRJFAPSA-N 2 0 458.650 4.675 1 0 JJAFRP C[NH+](C)CCn1c(-c2cncc(-c3cc4cc(O)ccc4n3CC[NH+](C)C)c2)cc2cc(O)ccc21 ZINC000040411566 563140874 /nfs/dbraw/zinc/14/08/74/563140874.db2.gz GUMUZQZBWAAFDY-UHFFFAOYSA-N 2 0 483.616 4.859 1 0 JJAFRP C[C@@H]1C[NH+]=C(c2ccc(Nc3nnc(Nc4ccc(C5=[NH+]C[C@@H](C)N5)cc4)c4ccccc43)cc2)N1 ZINC000043017787 563164703 /nfs/dbraw/zinc/16/47/03/563164703.db2.gz FWRRPLFTTHLPDY-QZTJIDSGSA-N 2 0 476.588 4.594 1 0 JJAFRP [NH3+]CCc1c[nH]c2ccc(OCc3ccccc3COc3ccc4[nH]cc(CC[NH3+])c4c3)cc12 ZINC000013604970 562978660 /nfs/dbraw/zinc/97/86/60/562978660.db2.gz UKDMXDZZUXNXAC-UHFFFAOYSA-N 2 0 454.574 4.810 1 0 JJAFRP CCCCN(C)C(=O)[C@@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@@H](C(=O)N(C)CCCC)C3)cc2)C1 ZINC000013726237 562984865 /nfs/dbraw/zinc/98/48/65/562984865.db2.gz UAIZRONXXKKKNF-VSGBNLITSA-N 2 0 498.756 4.628 1 0 JJAFRP CC[C@H](C)C1=[NH+]C[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(C[C@]35CC[C@@H]2N1)C(=O)C[C@]1(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]41C ZINC000014969956 563009662 /nfs/dbraw/zinc/00/96/62/563009662.db2.gz VWLHALGORHXQJY-MFZOBWRWSA-N 2 0 497.768 4.922 1 0 JJAFRP CC(C)Oc1cc(NC(N)=[NH2+])ccc1-c1ccc(-c2ccc(NC(N)=[NH2+])cc2OC(C)C)o1 ZINC000026173853 563023399 /nfs/dbraw/zinc/02/33/99/563023399.db2.gz VXMXHVCUCCVBJO-UHFFFAOYSA-N 2 0 450.543 4.799 1 0 JJAFRP Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(C[NH2+]CCc4c[nH]cn4)cc3)c2cc1Cl ZINC000026962778 563038100 /nfs/dbraw/zinc/03/81/00/563038100.db2.gz CANIQNSGHHQOOR-UHFFFAOYSA-N 2 0 483.447 4.914 1 0 JJAFRP C[NH+](C)CCCOc1ccc(C[N@@H+]2CC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 ZINC000028470788 563065416 /nfs/dbraw/zinc/06/54/16/563065416.db2.gz NSUOPMMMYGVQCS-MHZLTWQESA-N 2 0 457.618 4.688 1 0 JJAFRP C[NH+]1CCN([C@H](CN2CC[NH+](CCCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646101 563073298 /nfs/dbraw/zinc/07/32/98/563073298.db2.gz BIJCCQFBBNTKIO-SSEXGKCCSA-N 2 0 474.668 4.518 1 0 JJAFRP C[NH+]1CCN([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646107 563073319 /nfs/dbraw/zinc/07/33/19/563073319.db2.gz WQOPKMNALJBALB-WJOKGBTCSA-N 2 0 488.695 4.908 1 0 JJAFRP [NH3+]Cc1cnc(C2=CC[C@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650316 563073854 /nfs/dbraw/zinc/07/38/54/563073854.db2.gz IZZFEMFQNQCCFU-SFHVURJKSA-N 2 0 478.037 4.960 1 0 JJAFRP C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4C[C@H]([NH2+]CCC[NH2+]CCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000028705450 563075405 /nfs/dbraw/zinc/07/54/05/563075405.db2.gz GACNKXBDAFNARY-GGBKSGMNSA-N 3 0 479.769 4.899 1 0 JJAFRP CCOc1ccc(Cc2nc3cc(NC/C=C\C(=O)OC)ccc3n2CC[NH+](CC)CC)cc1 ZINC000031904988 563108976 /nfs/dbraw/zinc/10/89/76/563108976.db2.gz GPXNTZOSFUIRMY-HJWRWDBZSA-N 2 0 464.610 4.509 1 0 JJAFRP C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(/C=C/C4=[NH+]CCCN4)cc3)cc2)c2cc(N)ccc21 ZINC000033954748 563111301 /nfs/dbraw/zinc/11/13/01/563111301.db2.gz MSKFBNHELANPSP-LHHJGKSTSA-O 2 0 477.592 4.647 1 0 JJAFRP CCc1c(CC[NH2+]CCCCC[NH2+]CCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC ZINC000034276411 563112931 /nfs/dbraw/zinc/11/29/31/563112931.db2.gz OVNIJOMJFIKXOJ-UHFFFAOYSA-N 2 0 486.697 4.981 1 0 JJAFRP CCCCNC(=[NH2+])c1ccc(OCCOCCOc2ccc(C(=[NH2+])NCCCC)cc2)cc1 ZINC000035050053 563118475 /nfs/dbraw/zinc/11/84/75/563118475.db2.gz USPRVGUAXGJGRS-UHFFFAOYSA-N 2 0 454.615 4.591 1 0 JJAFRP CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+]C2CC[NH2+]CC2)C1 ZINC000040972242 563161216 /nfs/dbraw/zinc/16/12/16/563161216.db2.gz WYDILHMXLBSZKR-CTNGQTDRSA-N 2 0 479.509 4.877 1 0 JJAFRP [NH2+]=C(NO)c1cccc(OCc2cccc3c(COc4cccc(C(=[NH2+])NO)c4)cccc23)c1 ZINC000043022149 563165127 /nfs/dbraw/zinc/16/51/27/563165127.db2.gz VWELCLJTVPWKPM-UHFFFAOYSA-N 2 0 456.502 4.606 1 0 JJAFRP FC(F)(F)c1ccc2[nH]c(-c3cccc(-c4cccc(C[NH2+]CCN5CC[NH2+]CC5)c4)c3)nc2c1 ZINC000045167299 563172965 /nfs/dbraw/zinc/17/29/65/563172965.db2.gz UPELXXSHPQDTMV-UHFFFAOYSA-N 2 0 479.550 4.911 1 0 JJAFRP [NH3+]CCCC[NH2+]Cc1ccc(Cn2c3cc(Cl)c(Cl)cc3nc2C2CC[NH2+]CC2)cc1 ZINC000003639578 562927499 /nfs/dbraw/zinc/92/74/99/562927499.db2.gz TUDJYAHDIJKIBJ-UHFFFAOYSA-N 3 0 460.453 4.687 1 0 JJAFRP CC(C)CCNC(=[NH2+])c1ccc(N2CCN(c3ccc(C(=[NH2+])NCCC(C)C)cc3)CC2)cc1 ZINC000003986793 562931600 /nfs/dbraw/zinc/93/16/00/562931600.db2.gz LBRCPNARBWYZKO-UHFFFAOYSA-N 2 0 462.686 4.935 1 0 JJAFRP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000008034931 562938745 /nfs/dbraw/zinc/93/87/45/562938745.db2.gz AUVVAXYIELKVAI-UQRMEHQUSA-N 2 0 480.649 4.943 1 0 in-vitro JJAFRP CC(C)[C@H]1[NH2+][C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1 ZINC000014969922 563009643 /nfs/dbraw/zinc/00/96/43/563009643.db2.gz JBPGYRHBMNBNDV-LAFPDDBPSA-N 2 0 486.741 4.642 1 0 JJAFRP C[NH+]1CCN([C@@H](CN2CC[NH+](CCCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646099 563073313 /nfs/dbraw/zinc/07/33/13/563073313.db2.gz BIJCCQFBBNTKIO-PMERELPUSA-N 2 0 474.668 4.518 1 0 JJAFRP C[NH+]1CCN([C@H](CN2CC[NH+](CCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646134 563073340 /nfs/dbraw/zinc/07/33/40/563073340.db2.gz CMZHFIZOBLMUAU-SSEXGKCCSA-N 2 0 474.668 4.518 1 0 JJAFRP Fc1ccc([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)N2CC[NH2+]CC2)cc1 ZINC000028646144 563073375 /nfs/dbraw/zinc/07/33/75/563073375.db2.gz JEBZCEJQMHNUBU-PMERELPUSA-N 2 0 474.668 4.566 1 0 JJAFRP COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CC[N@H+]1C)[NH+](C)CC2 ZINC000029043234 563091962 /nfs/dbraw/zinc/09/19/62/563091962.db2.gz MULXFGRQRGZGNO-GOTSBHOMSA-N 2 0 454.611 4.650 1 0 JJAFRP CC[NH+](CC)CCC[NH2+]C[C@H](O)COc1ccc([C@H](c2cccs2)c2ccc(OC)cc2)cc1 ZINC000029131592 563097239 /nfs/dbraw/zinc/09/72/39/563097239.db2.gz SAJNFOCAPAOFHO-RBJSKKJNSA-N 2 0 482.690 4.998 1 0 JJAFRP c1ccc(N2CC[NH+](CCCCCC[NH+]3CCN(c4cc[nH+]c5ccccc54)CC3)CC2)cc1 ZINC000034631347 563114133 /nfs/dbraw/zinc/11/41/33/563114133.db2.gz AEQHEVDDTLOOMD-UHFFFAOYSA-N 3 0 457.666 4.739 1 0 JJAFRP CC(C)C[C@H]([NH3+])c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CC[NH2+]C2CCCCC2)CC1 ZINC000036285727 563125308 /nfs/dbraw/zinc/12/53/08/563125308.db2.gz NYFUEUAQOHRXHD-QFIPXVFZSA-N 2 0 468.608 4.712 1 0 JJAFRP CC(C)[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+]([C@@H]3CCC(C)(C)c4ccccc43)CC2)C1=O ZINC000040402584 563139649 /nfs/dbraw/zinc/13/96/49/563139649.db2.gz DBUJJGVEYVDIRQ-HHHXNRCGSA-N 2 0 474.693 4.938 1 0 JJAFRP Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(C[NH+]2CCC3(CC[NH2+]C3)CC2)cc1 ZINC000040900959 563154713 /nfs/dbraw/zinc/15/47/13/563154713.db2.gz JCSQJXFZDFSQLX-UHFFFAOYSA-N 2 0 458.581 4.903 1 0 JJAFRP CCC[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+]([C@H]3CCC(C)(C)c4ccccc43)CC2)C1=O ZINC000040914403 563155191 /nfs/dbraw/zinc/15/51/91/563155191.db2.gz UYKIELXFWCAQSU-MHZLTWQESA-N 2 0 474.693 4.940 1 0 JJAFRP COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CCCCCCCC[NH+]2CCCCC2)CC1 ZINC000043024452 563165348 /nfs/dbraw/zinc/16/53/48/563165348.db2.gz RHXCIMUGRNHUOL-UHFFFAOYSA-N 2 0 479.109 4.952 1 0 JJAFRP CCc1c2c(ccc1CC[NH2+]CCCCCC[NH2+]CCc1ccc3c(c1C)OCO3)OCO2 ZINC000045167916 563173395 /nfs/dbraw/zinc/17/33/95/563173395.db2.gz VIUBAGHXWYPXNB-UHFFFAOYSA-N 2 0 454.611 4.540 1 0 JJAFRP [NH2+]=C(NC1CC1)c1ccc2[nH]c(CCCCCc3nc4cc(C(=[NH2+])NC5CC5)ccc4[nH]3)nc2c1 ZINC000045195295 563177377 /nfs/dbraw/zinc/17/73/77/563177377.db2.gz JYCHOPRZDMLREG-UHFFFAOYSA-N 2 0 468.609 4.549 1 0 JJAFRP O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]CCCCCCCCCC[NH2+][C@H]1CCCc2[nH]c(=O)ccc21 ZINC000003870441 562929741 /nfs/dbraw/zinc/92/97/41/562929741.db2.gz CKFAWHBPSZAYLS-ZEQRLZLVSA-N 2 0 466.670 4.818 1 0 in-vivo JJAFRP COc1ccc2cc(C[NH2+]CCOCCOCC[NH2+]Cc3ccc4cc(OC)ccc4c3)ccc2c1 ZINC000005922882 562935736 /nfs/dbraw/zinc/93/57/36/562935736.db2.gz POCHMWHPMRYMTC-UHFFFAOYSA-N 2 0 488.628 4.923 3 0 JJAFRP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000008035247 562938734 /nfs/dbraw/zinc/93/87/34/562938734.db2.gz AUVVAXYIELKVAI-KWACHACRSA-N 2 0 480.649 4.943 1 0 biogenic,in-vitro JJAFRP [NH3+]CCCCNC(=O)[C@H](CCCC[NH2+]Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc2ccccc2c1 ZINC000013440131 562963023 /nfs/dbraw/zinc/96/30/23/562963023.db2.gz ZFHHOLCVRAGHIE-LJAQVGFWSA-N 3 0 485.676 4.595 1 0 JJAFRP C[C@@H]1CCC[C@H](C)[N@H+]1CCCCCN1c2ccccc2O[C@H](c2cccc(C(=[NH2+])NO)c2)C1=O ZINC000013834502 563001046 /nfs/dbraw/zinc/00/10/46/563001046.db2.gz GBNBQTSYMGOUTA-OHUGHZGNSA-N 2 0 464.610 4.891 1 0 JJAFRP Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH+](C)CC5)c4)c3)cc12 ZINC000014961797 563008461 /nfs/dbraw/zinc/00/84/61/563008461.db2.gz GUGQDBIMBFTIQW-VWLOTQADSA-N 2 0 485.632 4.603 1 0 JJAFRP C[NH2+]C[C@@H](CC[NH+]1CCC2(C[S@@](=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026578805 563031070 /nfs/dbraw/zinc/03/10/70/563031070.db2.gz SGEMGJOQCPSDQL-LBEKAKSKSA-N 2 0 451.463 4.842 1 0 JJAFRP CC(C)C[NH+](CCCN1CCN(CCC[NH2+]Cc2ccc3ccccc3c2)CC1)CC(C)C ZINC000027206515 563041690 /nfs/dbraw/zinc/04/16/90/563041690.db2.gz LQZAIVLUXZYREU-UHFFFAOYSA-N 2 0 452.731 4.941 1 0 JJAFRP CC(C)C[C@H]([NH3+])c1cc(Cl)ccc1N1CCN(C(=O)[C@@H]2[NH2+]CC[C@H]2c2ccc(Cl)cc2)CC1 ZINC000029040991 563091565 /nfs/dbraw/zinc/09/15/65/563091565.db2.gz YKILTYSZLRDQRW-UMXIMWEHSA-N 2 0 489.491 4.834 1 0 JJAFRP C[NH+](CCn1c(N)[nH+]c2cc(Cl)c(Cl)cc21)CCn1c(N)[nH+]c2cc(Cl)c(Cl)cc21 ZINC000029404177 563102707 /nfs/dbraw/zinc/10/27/07/563102707.db2.gz AFUVRMNIAGNYIB-UHFFFAOYSA-N 3 0 487.222 4.796 1 0 JJAFRP CC[n+]1cccc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CC)c4)c(N)c3)ccc21 ZINC000031560208 563108432 /nfs/dbraw/zinc/10/84/32/563108432.db2.gz UYMUEJFLHWXSAP-UHFFFAOYSA-P 2 0 491.595 4.695 1 0 JJAFRP CCc1c(CC[NH2+]C/C=C/C=C/C[NH2+]CCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC ZINC000034276415 563112879 /nfs/dbraw/zinc/11/28/79/563112879.db2.gz BTPGZBWBYASWEA-WGDLNXRISA-N 2 0 496.692 4.923 1 0 JJAFRP CC(C)[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+]([C@H]3CCC(C)(C)c4ccccc43)CC2)C1=O ZINC000040402587 563139638 /nfs/dbraw/zinc/13/96/38/563139638.db2.gz DBUJJGVEYVDIRQ-MHZLTWQESA-N 2 0 474.693 4.938 1 0 JJAFRP [NH3+]CCCCCN1C(Nc2ccccc2)=[NH+]c2ccccc2[C@H]1CC(=O)NCc1ccccc1 ZINC000049766744 563203417 /nfs/dbraw/zinc/20/34/17/563203417.db2.gz LOBBMJWQUWSUHA-AREMUKBSSA-N 2 0 455.606 4.978 1 0 JJAFRP CC(=[NH2+])N1CCC(Oc2ccc(NC/C=C/c3cc(C(N)=[NH2+])ccc3O)cc2C(F)(F)F)CC1 ZINC000013441117 562963220 /nfs/dbraw/zinc/96/32/20/562963220.db2.gz WSZSQGHQATUDOF-WASIKGAASA-N 2 0 475.515 4.661 1 0 JJAFRP O=C(CC[NH+]1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[NH+]3CCCCC3)ccc1-2 ZINC000013557226 562973969 /nfs/dbraw/zinc/97/39/69/562973969.db2.gz LJBYBNLKTJQOOD-UHFFFAOYSA-N 2 0 488.632 4.527 1 0 JJAFRP c1[nH]c2ccc(-n3cnnc3)cc2c1CCC[NH+]1CCC(C[NH2+][C@H]2CCc3ccccc32)CC1 ZINC000013802616 562994505 /nfs/dbraw/zinc/99/45/05/562994505.db2.gz OPCBJKMFFMUBPI-MHZLTWQESA-N 2 0 454.622 4.670 1 0 JJAFRP CC(=O)Nc1ccc([C@H](C)[NH2+]CC2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802606 562994554 /nfs/dbraw/zinc/99/45/54/562994554.db2.gz MKWFGBIRLNBEPK-NRFANRHFSA-N 2 0 499.663 4.702 1 0 JJAFRP Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCCC5CC[NH2+]CC5)c4)c3)cc12 ZINC000014961785 563008465 /nfs/dbraw/zinc/00/84/65/563008465.db2.gz TXQJLFJJIQTNAF-VWLOTQADSA-N 2 0 485.632 4.651 1 0 JJAFRP C[NH+]1CCN([C@H](CN2CC[NH+](CCCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646139 563073356 /nfs/dbraw/zinc/07/33/56/563073356.db2.gz PIVDMSMJLUSDBT-WJOKGBTCSA-N 2 0 488.695 4.908 1 0 JJAFRP [NH3+]CCCC[C@H]([NH3+])C(=O)N1Cc2ccccc2[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827036 563082743 /nfs/dbraw/zinc/08/27/43/563082743.db2.gz DOUNIZVUDJWDSG-AHWVRZQESA-N 2 0 479.517 4.835 1 0 JJAFRP CC(C)[C@H]([NH3+])c1cccc(F)c1N1CCN(C(=O)[C@H]2[NH2+]CC[C@@H]2c2ccc(Cl)cc2Cl)CC1 ZINC000029041015 563091557 /nfs/dbraw/zinc/09/15/57/563091557.db2.gz DMNMGAOYTCAYCS-LEOXJPRUSA-N 2 0 493.454 4.583 1 0 JJAFRP COc1cc2c(cc1OC)[C@@H](CCC[C@@H]1c3cc(OC)c(OC)cc3CC[N@H+]1C)[NH+](C)CC2 ZINC000029042720 563091953 /nfs/dbraw/zinc/09/19/53/563091953.db2.gz MULXFGRQRGZGNO-DHIUTWEWSA-N 2 0 454.611 4.650 1 0 JJAFRP C[NH+](C)CCCOc1ccc(-c2cncc(-c3cc4cc(O)ccc4n3CC[NH+](C)C)c2)cc1 ZINC000040380223 563137510 /nfs/dbraw/zinc/13/75/10/563137510.db2.gz QPQQZFIQRQRITC-UHFFFAOYSA-N 2 0 458.606 4.968 1 0 JJAFRP FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4cccc(C[NH2+]CCN5CC[NH2+]CC5)c4)s3)nc2c1 ZINC000045189690 563175308 /nfs/dbraw/zinc/17/53/08/563175308.db2.gz PFIWKQVCLPNOJN-UHFFFAOYSA-N 2 0 485.579 4.972 1 0 JJAFRP O=C(NCC[NH+]1CCCCC1)c1ccc(OC2CC[NH+](CC3CCCCC3)CC2)c(Cl)c1 ZINC000045291380 563185069 /nfs/dbraw/zinc/18/50/69/563185069.db2.gz NGZWCUIMKYQWJX-UHFFFAOYSA-N 2 0 462.078 4.979 1 0 JJAFRP Oc1ccc(-c2nc3c(cccc3N3CC[NH+](Cc4ccccc4)CC3)n2C2CC[NH2+]CC2)cc1 ZINC000045302686 563186725 /nfs/dbraw/zinc/18/67/25/563186725.db2.gz MORDGMIKUOLFER-UHFFFAOYSA-N 2 0 467.617 4.656 1 0 JJAFRP C[NH+]1CCN(c2cc[nH+]c3ccc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)cc32)CC1 ZINC000045334642 563189655 /nfs/dbraw/zinc/18/96/55/563189655.db2.gz KMBLZUUQRRVHOO-UHFFFAOYSA-N 2 0 466.585 4.747 1 0 JJAFRP O=C(Nc1ccc(C2=[NH+][C@@H]3CCCC[C@H]3N2)cc1)Nc1ccc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)cc1 ZINC000045334890 563189754 /nfs/dbraw/zinc/18/97/54/563189754.db2.gz DKIHYJOGIHSZFB-YCAMKHIRSA-N 2 0 456.594 4.653 1 0 JJAFRP Cc1cnc(SCC[NH+](C)C)nc1-c1ccc(-c2nc(SCC[NH+](C)C)ncc2C)s1 ZINC000001614123 562921588 /nfs/dbraw/zinc/92/15/88/562921588.db2.gz IVXSFLLHQDZPEH-UHFFFAOYSA-N 2 0 474.725 4.586 1 0 JJAFRP CCCCN(C)C(=O)[C@@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@H](C(=O)N(C)CCCC)C3)cc2)C1 ZINC000013726241 562984887 /nfs/dbraw/zinc/98/48/87/562984887.db2.gz UAIZRONXXKKKNF-HNRBIFIRSA-N 2 0 498.756 4.628 1 0 JJAFRP CC(=O)Nc1ccc([C@@H](C)[NH2+]CC2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802604 562994516 /nfs/dbraw/zinc/99/45/16/562994516.db2.gz MKWFGBIRLNBEPK-OAQYLSRUSA-N 2 0 499.663 4.702 1 0 JJAFRP C[C@@H]1CCC[C@H](C)[N@H+]1CCCCCN1c2ccccc2O[C@H](c2ccc(C(=[NH2+])NO)cc2)C1=O ZINC000013834496 563001062 /nfs/dbraw/zinc/00/10/62/563001062.db2.gz KXHZDNSGEHMLAL-OHUGHZGNSA-N 2 0 464.610 4.891 1 0 JJAFRP Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(CNC[C@@H]4CCC[NH2+]4)cc3)c2cc1Cl ZINC000026962967 563038171 /nfs/dbraw/zinc/03/81/71/563038171.db2.gz FOOCIRYHPMEIEY-FQEVSTJZSA-N 2 0 472.464 4.700 1 0 JJAFRP Clc1ccc2c(c1)nccc2NCCC[NH+]1CCN(CCC[NH2+]CCc2ccccc2)CC1 ZINC000027643040 563048205 /nfs/dbraw/zinc/04/82/05/563048205.db2.gz PJPYSIUPJWOHFH-UHFFFAOYSA-N 2 0 466.073 4.530 1 0 JJAFRP CCc1nc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1Cc1ccc2ccc(C(N)=[NH2+])cc2c1 ZINC000028098763 563055993 /nfs/dbraw/zinc/05/59/93/563055993.db2.gz RFEXMZCPQGEUSL-UHFFFAOYSA-N 2 0 468.605 4.925 1 0 JJAFRP C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH2+]CCC[NH2+]CCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000028705482 563075425 /nfs/dbraw/zinc/07/54/25/563075425.db2.gz FIDDIKJIFFBZQA-XWEDIQBQSA-N 3 0 461.779 4.951 1 0 JJAFRP CC(C)C[C@H]([NH3+])c1cc(Cl)ccc1N1CCN(C(=O)[C@H]2[NH2+]CC[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000029040989 563091593 /nfs/dbraw/zinc/09/15/93/563091593.db2.gz YKILTYSZLRDQRW-VTZPFEBOSA-N 2 0 489.491 4.834 1 0 JJAFRP C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCC([NH+]6CCCCC6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000040957490 563161103 /nfs/dbraw/zinc/16/11/03/563161103.db2.gz CHMIHPTVNCHSGX-VZCLVPMLSA-N 2 0 458.731 4.680 1 0 JJAFRP O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[N@H+](Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000045227761 563180144 /nfs/dbraw/zinc/18/01/44/563180144.db2.gz VQNBUGHIAAWOPC-DEOSSOPVSA-N 2 0 471.045 4.991 1 0 JJAFRP O=C(Nc1ccc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)cc1)Nc1ccc(C2=[NH+][C@H]3CCCC[C@@H]3N2)cc1 ZINC000045334888 563189777 /nfs/dbraw/zinc/18/97/77/563189777.db2.gz DKIHYJOGIHSZFB-NEWJYFPISA-N 2 0 456.594 4.653 1 0 JJAFRP [NH3+]CCCCCC(=O)Nc1ccc(OCCC[NH3+])cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000045339866 563191260 /nfs/dbraw/zinc/19/12/60/563191260.db2.gz YTPCKVBAGVFSDF-UHFFFAOYSA-N 2 0 490.604 4.916 1 0 JJAFRP NC(=[NH2+])c1ccc(NC(=O)CCCCCCCCCCC(=O)Nc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000049033760 563198317 /nfs/dbraw/zinc/19/83/17/563198317.db2.gz CXTPLHGZVKPTCX-UHFFFAOYSA-N 2 0 464.614 4.733 1 0 JJAFRP CC[N@@H+]1CCC[C@@H]2[C@@H](C[C@H]3CC[C@]4(O)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6[NH+](C)C5)C[C@@H]4[NH2+]3)C[C@H](C)C[C@@H]21 ZINC000095918967 560054784 /nfs/dbraw/zinc/05/47/84/560054784.db2.gz UVNAIYWPELBJEE-CFJBEQHNSA-N 3 0 471.774 4.761 1 0 biogenic,in-vitro JJAFRP CC[C@@H](C)CNC(=[NH2+])c1ccc(N2CCN(c3ccc(C(=[NH2+])NC[C@@H](C)CC)cc3)CC2)cc1 ZINC000009131083 562955639 /nfs/dbraw/zinc/95/56/39/562955639.db2.gz MGEOMOMUJUMWRO-SZPZYZBQSA-N 2 0 462.686 4.935 1 0 JJAFRP c1ccc(CC[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]CCc2ccccc2)cc1 ZINC000013650034 562981100 /nfs/dbraw/zinc/98/11/00/562981100.db2.gz WXNZYYJLMQHRLA-UHFFFAOYSA-N 4 0 452.731 4.561 1 0 JJAFRP CC(=O)O[C@H]1[C@@H]([NH+]2CCN(C)CC2)C[C@H]2[C@@H]3CC=C4C[C@@H]([NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000022859383 563017222 /nfs/dbraw/zinc/01/72/22/563017222.db2.gz FWYIUNGXODKFCU-HYAUSYAKSA-N 2 0 483.741 4.571 1 0 JJAFRP CC[NH+](CC)CCCOC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)OCCC[NH+](CC)CC)ccc1-2 ZINC000027524864 563045382 /nfs/dbraw/zinc/04/53/82/563045382.db2.gz SUROOLDDMUHCSC-UHFFFAOYSA-N 2 0 494.632 4.675 1 0 JJAFRP Clc1ccc2c(c1)nccc2NCCC[NH+]1CCN(CCC[NH2+]CCCc2ccccc2)CC1 ZINC000027637265 563047823 /nfs/dbraw/zinc/04/78/23/563047823.db2.gz KOZHQEIRSSHZQZ-UHFFFAOYSA-N 2 0 480.100 4.920 1 0 JJAFRP COc1ccc(C[NH2+]CCC[NH2+]CCCCCCCC[NH2+]CCC[NH2+]Cc2ccc(OC)cc2)cc1 ZINC000027652064 563048726 /nfs/dbraw/zinc/04/87/26/563048726.db2.gz DIDDNDOFOUPAED-UHFFFAOYSA-N 4 0 498.756 4.883 1 0 JJAFRP COC(=O)c1cc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1Cc1ccc2ccc(C(N)=[NH2+])cc2c1 ZINC000028017098 563055078 /nfs/dbraw/zinc/05/50/78/563055078.db2.gz OJODISRNMRYALN-UHFFFAOYSA-N 2 0 497.599 4.754 1 0 JJAFRP C[NH+]1CCN([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccccc2)CC1 ZINC000028646183 563073301 /nfs/dbraw/zinc/07/33/01/563073301.db2.gz PPOPMJMQVHENPH-WJOKGBTCSA-N 2 0 470.705 4.769 1 0 JJAFRP COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(c5ccccc5O)CC4)ccc32)cc1 ZINC000028818127 563080054 /nfs/dbraw/zinc/08/00/54/563080054.db2.gz JVDZRGDMEHJMLV-NDEPHWFRSA-N 2 0 487.644 4.569 1 0 JJAFRP CC(C)[C@H]([NH3+])c1cccc(F)c1N1CCN(C(=O)[C@@H]2[NH2+]CC[C@H]2c2ccc(Cl)cc2Cl)CC1 ZINC000029041017 563091558 /nfs/dbraw/zinc/09/15/58/563091558.db2.gz DMNMGAOYTCAYCS-OFAXGOBFSA-N 2 0 493.454 4.583 1 0 JJAFRP CC[NH+](CC)CCNc1nc(Nc2ccc(OC)c(C[NH+](CC)CC)c2)nc2ccccc21 ZINC000029207338 563098475 /nfs/dbraw/zinc/09/84/75/563098475.db2.gz JJOFXAMTVAENCE-UHFFFAOYSA-N 2 0 450.631 4.978 1 0 JJAFRP COc1cccc(N2CC[NH+](CCCCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)CC2)c1 ZINC000035998779 563121872 /nfs/dbraw/zinc/12/18/72/563121872.db2.gz LHRSLSNYJPWXLS-UHFFFAOYSA-N 2 0 471.089 4.853 1 0 JJAFRP Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3cccc(N4CC[NH+](C)CC4)c3)CC2)n1 ZINC000040865788 563151020 /nfs/dbraw/zinc/15/10/20/563151020.db2.gz IKXHHGPRLBEKBE-UHFFFAOYSA-N 2 0 458.650 4.629 1 0 JJAFRP FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(C[NH2+]CCN5CC[NH2+]CC5)cc4)cc3)nc2c1 ZINC000045322889 563188678 /nfs/dbraw/zinc/18/86/78/563188678.db2.gz ZOQFZCBTIYHYSC-UHFFFAOYSA-N 2 0 479.550 4.911 1 0 JJAFRP COc1cc(C)c(CC[NH2+]CCCCCC[NH2+]CCc2cc(OC)c(OC)cc2C)cc1OC ZINC000045324094 563189032 /nfs/dbraw/zinc/18/90/32/563189032.db2.gz VZKZDTYBZAZAAC-UHFFFAOYSA-N 2 0 472.670 4.863 1 0 JJAFRP O=C(NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000045324855 563189260 /nfs/dbraw/zinc/18/92/60/563189260.db2.gz KXHKMEGEQMJUFR-CXBZOWBPSA-N 2 0 470.661 4.737 1 0 JJAFRP Cc1oc(-c2ccccc2C)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000004034707 562931891 /nfs/dbraw/zinc/93/18/91/562931891.db2.gz MRHJNIMUABLZHR-NHCUHLMSSA-N 2 0 466.670 4.655 3 0 JJAFRP Cc1oc(-c2ccccc2C)nc1C[NH+]1CCC(C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000004034705 562931907 /nfs/dbraw/zinc/93/19/07/562931907.db2.gz MRHJNIMUABLZHR-OYRHEFFESA-N 2 0 466.670 4.655 3 0 JJAFRP Cc1oc(-c2ccccc2C)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000004034706 562931938 /nfs/dbraw/zinc/93/19/38/562931938.db2.gz MRHJNIMUABLZHR-SFTDATJTSA-N 2 0 466.670 4.655 3 0 JJAFRP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC000009731733 562956827 /nfs/dbraw/zinc/95/68/27/562956827.db2.gz BIMKBNAHNNPTBJ-LJQANCHMSA-N 2 0 473.061 4.754 3 0 JJAFRP NC(=[NH2+])c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc3cccc(C(N)=[NH2+])c3)n2)c1 ZINC000013797401 562993437 /nfs/dbraw/zinc/99/34/37/562993437.db2.gz APLBUSRQDBJWAR-UHFFFAOYSA-N 2 0 481.516 4.878 1 0 JJAFRP O[C@H](C[NH2+]Cc1ccccc1)CN1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022924763 563017501 /nfs/dbraw/zinc/01/75/01/563017501.db2.gz LWPSLBQTDYKNEJ-GDLZYMKVSA-N 2 0 493.642 4.645 1 0 JJAFRP CC(=[NH2+])N1CCC(Oc2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(N)=[NH2+])cc3c2)CC1 ZINC000028093910 563055781 /nfs/dbraw/zinc/05/57/81/563055781.db2.gz JRBPESDUWUDPLN-UHFFFAOYSA-N 2 0 454.578 4.671 1 0 JJAFRP C[NH+]1CCN([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccccc2)CC1 ZINC000028646180 563073394 /nfs/dbraw/zinc/07/33/94/563073394.db2.gz PPOPMJMQVHENPH-HKBQPEDESA-N 2 0 470.705 4.769 1 0 JJAFRP [NH3+]Cc1ncc(C2=CC[C@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650299 563073765 /nfs/dbraw/zinc/07/37/65/563073765.db2.gz SJSUVBILNKORMJ-SFHVURJKSA-N 2 0 478.037 4.960 1 0 JJAFRP CC(C)C[NH2+]Cc1ccccc1N1CCN(C(=O)[C@@H]2C[N@@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028959737 563088826 /nfs/dbraw/zinc/08/88/26/563088826.db2.gz CSAGVTFZGBVXIA-RRPNLBNLSA-N 2 0 497.127 4.858 1 0 JJAFRP CC(C)C[C@H]([NH3+])c1cc(Cl)ccc1N1CCN(C(=O)[C@@H]2[NH2+]CC[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000029040987 563091577 /nfs/dbraw/zinc/09/15/77/563091577.db2.gz YKILTYSZLRDQRW-NMVJMZGASA-N 2 0 489.491 4.834 1 0 JJAFRP CC[NH+](CC)CCC[NH2+]C[C@@H](O)COc1ccc([C@H](c2cccs2)c2ccc(OC)cc2)cc1 ZINC000029131590 563097187 /nfs/dbraw/zinc/09/71/87/563097187.db2.gz SAJNFOCAPAOFHO-UFHPHHKVSA-N 2 0 482.690 4.998 1 0 JJAFRP CC[NH+](CC)CCC[NH2+]C[C@H](O)COc1ccc([C@@H](c2cccs2)c2ccc(OC)cc2)cc1 ZINC000029131596 563097246 /nfs/dbraw/zinc/09/72/46/563097246.db2.gz SAJNFOCAPAOFHO-CUBQBAPOSA-N 2 0 482.690 4.998 1 0 JJAFRP Cc1cc(C[NH2+]C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c(C)n1Nc1ccnc2cc(Cl)ccc21 ZINC000034894471 563117432 /nfs/dbraw/zinc/11/74/32/563117432.db2.gz IOEPQUBMVHVIKF-RXFWQSSRSA-N 2 0 452.046 4.958 1 0 JJAFRP CC[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+]([C@@H]3CCC(C)(C)c4ccccc43)CC2)C1=O ZINC000040899638 563154509 /nfs/dbraw/zinc/15/45/09/563154509.db2.gz SPEMYEUTUHZLSU-AREMUKBSSA-N 2 0 460.666 4.550 1 0 JJAFRP C[C@H]1C[NH+]=C(c2ccc(Nc3nnc(Nc4ccc(C5=[NH+]C[C@H](C)N5)cc4)c4ccccc43)cc2)N1 ZINC000043017794 563164705 /nfs/dbraw/zinc/16/47/05/563164705.db2.gz FWRRPLFTTHLPDY-ROUUACIJSA-N 2 0 476.588 4.594 1 0 JJAFRP Cc1cc(C[N@@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OCC[NH+]1CCCC1 ZINC000045210250 563179339 /nfs/dbraw/zinc/17/93/39/563179339.db2.gz HMJHZMMIZJQXQZ-NRFANRHFSA-N 2 0 476.448 4.781 1 0 JJAFRP COCC[NH+]1CCC(C[NH2+]CC(C)(C)c2nc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)[nH]2)CC1 ZINC000045229997 563181121 /nfs/dbraw/zinc/18/11/21/563181121.db2.gz AQTPKGGCHYEKGA-UHFFFAOYSA-N 2 0 498.071 4.723 1 0 JJAFRP CCC[N@H+](CCN1CCN(c2cc[nH+]c3ccccc32)CC1)[C@@H]1CCc2c(cccc2OC)C1 ZINC000045259051 563183037 /nfs/dbraw/zinc/18/30/37/563183037.db2.gz ZLYZZQJTZBMSMX-XMMPIXPASA-N 2 0 458.650 4.635 1 0 JJAFRP [NH3+]CCc1c[nH]c2ccc(OCc3ccc(COc4ccc5[nH]cc(CC[NH3+])c5c4)cc3)cc12 ZINC000013604966 562978588 /nfs/dbraw/zinc/97/85/88/562978588.db2.gz IFTLFEAARDEHJJ-UHFFFAOYSA-N 2 0 454.574 4.810 1 0 in-vitro JJAFRP COc1ccccc1Oc1cccc(C[NH+]2CCC(NC(=O)C3(c4ccccc4)CC[NH2+]CC3)CC2)c1 ZINC000013686227 562984399 /nfs/dbraw/zinc/98/43/99/562984399.db2.gz DWMQJCAMZAGHHZ-UHFFFAOYSA-N 2 0 499.655 4.890 1 0 JJAFRP c1[nH]c2ccc(-n3cnnc3)cc2c1CCC[NH+]1CCC(C[NH2+][C@@H]2CCc3ccccc32)CC1 ZINC000013802614 562994535 /nfs/dbraw/zinc/99/45/35/562994535.db2.gz OPCBJKMFFMUBPI-HHHXNRCGSA-N 2 0 454.622 4.670 1 0 JJAFRP C[NH+]1CCN([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2cccc(F)c2)CC1 ZINC000028646186 563073306 /nfs/dbraw/zinc/07/33/06/563073306.db2.gz ZKAVTUCXDDRHAE-HKBQPEDESA-N 2 0 488.695 4.908 1 0 JJAFRP C[NH+]1CCN([C@@H](CN2CC[NH+](CCCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646136 563073369 /nfs/dbraw/zinc/07/33/69/563073369.db2.gz PIVDMSMJLUSDBT-HKBQPEDESA-N 2 0 488.695 4.908 1 0 JJAFRP C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@H]4C[C@H]([NH2+]CCC[NH2+]CCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000028705462 563075371 /nfs/dbraw/zinc/07/53/71/563075371.db2.gz GACNKXBDAFNARY-JTBCJSLRSA-N 3 0 479.769 4.899 1 0 JJAFRP COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCN(c5ccccc5O)CC4)ccc32)cc1 ZINC000028818129 563079969 /nfs/dbraw/zinc/07/99/69/563079969.db2.gz JVDZRGDMEHJMLV-MUUNZHRXSA-N 2 0 487.644 4.569 1 0 JJAFRP CC(C)[NH+]1CCN(C(=O)c2ccc([C@@H](CC[NH+](C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000028892821 563085322 /nfs/dbraw/zinc/08/53/22/563085322.db2.gz IVJLIFNDWFYVMA-XMMPIXPASA-N 2 0 477.571 4.943 1 0 JJAFRP CCCCN(C)C(=O)[C@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@H](C(=O)N(C)CCCC)C3)cc2)C1 ZINC000034025989 563111746 /nfs/dbraw/zinc/11/17/46/563111746.db2.gz UAIZRONXXKKKNF-NSOVKSMOSA-N 2 0 498.756 4.628 1 0 JJAFRP CCC[C@H]([NH2+][C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCCC2)cn1 ZINC000038270222 563133746 /nfs/dbraw/zinc/13/37/46/563133746.db2.gz NNLOMIQJKYIBQF-URXFXBBRSA-N 2 0 487.639 4.637 1 0 JJAFRP Cc1cc(-c2ccc(C[NH+]3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCC[NH+]1CCCC1 ZINC000045301792 563185879 /nfs/dbraw/zinc/18/58/79/563185879.db2.gz SYXYGHIFRDHQHE-UHFFFAOYSA-N 2 0 475.658 4.552 1 0 JJAFRP FC(F)(F)c1ccc2[nH]c(-c3cccc(-c4ccc(C[NH2+]CCN5CC[NH2+]CC5)cc4)c3)nc2c1 ZINC000045301675 563185925 /nfs/dbraw/zinc/18/59/25/563185925.db2.gz AGVZYFZBHCGWIO-UHFFFAOYSA-N 2 0 479.550 4.911 1 0 JJAFRP C[N@@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321509 563188254 /nfs/dbraw/zinc/18/82/54/563188254.db2.gz IYUHHBVNABVMMR-LEWJYISDSA-N 2 0 481.999 4.720 1 0 JJAFRP O=C(Nc1ccc2c(c1)CCC2)N[C@H]1CC[N@H+](Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000045322180 563188488 /nfs/dbraw/zinc/18/84/88/563188488.db2.gz OZDUIAZVSYCGLJ-MHZLTWQESA-N 2 0 476.665 4.826 1 0 JJAFRP Cc1cc(NC(=O)Nc2ccc3[nH+]ccc(N4CC[NH+](C)CC4)c3c2)ccc1Br ZINC000045322515 563188562 /nfs/dbraw/zinc/18/85/62/563188562.db2.gz GYWKQILBMIZDJU-UHFFFAOYSA-N 2 0 454.372 4.702 1 0 JJAFRP c1c2ccc(C3=[NH+]CCCN3)cc2[nH]c1-c1ccc(Oc2ccc(C3=[NH+]CCCN3)cc2)cn1 ZINC000045364052 563192831 /nfs/dbraw/zinc/19/28/31/563192831.db2.gz FQSGYUOFFSDKSZ-UHFFFAOYSA-N 2 0 450.546 4.502 1 0 JJAFRP [NH3+]CCCCCC[NH2+]CCOc1ccc(Br)cc1NC(=O)Cc1ccccc1Cl ZINC000058547902 563207233 /nfs/dbraw/zinc/20/72/33/563207233.db2.gz NYYWKOMZLSXDEH-UHFFFAOYSA-N 2 0 482.850 4.771 1 0 JJAFRP O=C(C[NH2+]Cc1ccc(Oc2ccccc2)cc1)Nc1ccc2ncn(CC[NH+]3CCCC3)c2c1 ZINC000028112378 563056510 /nfs/dbraw/zinc/05/65/10/563056510.db2.gz JLTVENUSZABYCQ-UHFFFAOYSA-N 2 0 469.589 4.653 1 0 JJAFRP COc1cc2cc[n+](C)c(CCCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC ZINC000028712417 563076975 /nfs/dbraw/zinc/07/69/75/563076975.db2.gz DFHSVQGNICZCBC-UHFFFAOYSA-N 2 0 476.617 4.632 1 0 JJAFRP CCC[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+]([C@@H]3CCC(C)(C)c4ccccc43)CC2)C1=O ZINC000040914401 563155217 /nfs/dbraw/zinc/15/52/17/563155217.db2.gz UYKIELXFWCAQSU-HHHXNRCGSA-N 2 0 474.693 4.940 1 0 JJAFRP c1c[nH]c(-c2ccc(C[N@@H+]3CCc4ccc(N5CCC[NH+](Cc6cccnc6)CC5)cc4CC3)cc2)n1 ZINC000045168828 563173960 /nfs/dbraw/zinc/17/39/60/563173960.db2.gz CHOWQAGBLXXCNQ-UHFFFAOYSA-N 2 0 492.671 4.785 1 0 JJAFRP FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(C[NH2+]CCN5CC[NH2+]CC5)cc4)s3)nc2c1 ZINC000045227000 563179916 /nfs/dbraw/zinc/17/99/16/563179916.db2.gz XOTMRGSRMKIQAP-UHFFFAOYSA-N 2 0 485.579 4.972 1 0 JJAFRP c1cc(C2=[NH+][C@@H]3CCCC[C@H]3N2)ccc1OCCCOc1ccc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)cc1 ZINC000045228137 563180261 /nfs/dbraw/zinc/18/02/61/563180261.db2.gz ZOHHQEWXIQMIAL-CWTOASCOSA-N 2 0 472.633 4.857 1 0 JJAFRP O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C[NH2+]C2CCN(Cc3ccccc3)CC2)cc1 ZINC000045229071 563180650 /nfs/dbraw/zinc/18/06/50/563180650.db2.gz KGEMJURLOVUMER-UHFFFAOYSA-N 2 0 496.699 4.835 1 0 JJAFRP FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4cccc(C[NH2+]CCN5CC[NH2+]CC5)c4)cc3)nc2c1 ZINC000045229175 563180676 /nfs/dbraw/zinc/18/06/76/563180676.db2.gz HZVYJBBUTXNESR-UHFFFAOYSA-N 2 0 479.550 4.911 1 0 JJAFRP [NH3+]C1CC[NH+](Cc2ccc(Cn3c4cc(Cl)c(Cl)cc4nc3C3CC[NH2+]CC3)cc2)CC1 ZINC000003639560 562927525 /nfs/dbraw/zinc/92/75/25/562927525.db2.gz OOLALXQKJJBFEI-UHFFFAOYSA-N 3 0 472.464 4.782 1 0 JJAFRP [NH3+]CCc1c2ccc(Br)cc2[nH]c1[C@H](C[NH3+])c1c[nH]c2cc(Br)ccc21 ZINC000015253045 563011388 /nfs/dbraw/zinc/01/13/88/563011388.db2.gz OIMJVUYYZQBQMK-MRXNPFEDSA-N 2 0 476.216 4.766 1 0 JJAFRP Fc1ccc(C[NH2+]CCCN2CC[NH+](CCCNc3ccnc4cc(Cl)ccc43)CC2)cc1 ZINC000027642016 563048135 /nfs/dbraw/zinc/04/81/35/563048135.db2.gz MDVMJTLZYBFBPA-UHFFFAOYSA-N 2 0 470.036 4.627 1 0 JJAFRP C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@H]4C[C@@H]([NH2+]CCC[NH2+]CCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000028705465 563075384 /nfs/dbraw/zinc/07/53/84/563075384.db2.gz GACNKXBDAFNARY-VOCJDUCRSA-N 3 0 479.769 4.899 1 0 JJAFRP Cc1c[nH+]c2ccc(NS(=O)(=O)c3ccc4c(Cl)cccc4c3)cc2c1N1CC[NH2+]CC1 ZINC000034000088 563111611 /nfs/dbraw/zinc/11/16/11/563111611.db2.gz SGZNKAFMAXYUIW-UHFFFAOYSA-N 2 0 466.994 4.560 1 0 JJAFRP COc1ccc2cc3[n+](cc2c1OCCCCC[n+]1ccccc1)CCc1cc2c(cc1-3)OCO2 ZINC000040974326 563161719 /nfs/dbraw/zinc/16/17/19/563161719.db2.gz YQSXVPHXPHDWKG-UHFFFAOYSA-N 2 0 470.569 4.625 1 0 JJAFRP C[C@H](Cc1ccc(C[C@@H](C)[NH2+]C[C@H](O)COc2ccccc2)cc1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000045167993 563173406 /nfs/dbraw/zinc/17/34/06/563173406.db2.gz MLMAJIAESQQGGE-PIIYTXLLSA-N 2 0 497.079 4.555 1 0 JJAFRP Cn1nc(-c2cccc(C[NH2+][C@H]3CCc4ccccc43)c2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045196142 563177809 /nfs/dbraw/zinc/17/78/09/563177809.db2.gz KLJILWWWLKFGSG-SANMLTNESA-N 2 0 481.648 4.705 1 0 JJAFRP Cn1nc(-c2cccc(C[NH2+][C@@H]3CCc4ccccc43)c2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045196139 563177827 /nfs/dbraw/zinc/17/78/27/563177827.db2.gz KLJILWWWLKFGSG-AREMUKBSSA-N 2 0 481.648 4.705 1 0 JJAFRP Oc1ccc(C[N@@H+]2Cc3ccccc3OC3(CC[NH+](Cc4c[nH]c5cnccc45)CC3)C2)cc1 ZINC000045202046 563178593 /nfs/dbraw/zinc/17/85/93/563178593.db2.gz LWQVGSZRXUYLOY-UHFFFAOYSA-N 2 0 454.574 4.698 1 0 JJAFRP C[N@@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321505 563188269 /nfs/dbraw/zinc/18/82/69/563188269.db2.gz IYUHHBVNABVMMR-SFTDATJTSA-N 2 0 481.999 4.720 1 0 JJAFRP c1cc(-c2nc3ccc(C4=[NH+]CCN4)cc3s2)oc1-c1nc2ccc(C3=[NH+]CCN3)cc2s1 ZINC000045387704 563194737 /nfs/dbraw/zinc/19/47/37/563194737.db2.gz MUJVQQJVCDYAGA-UHFFFAOYSA-N 2 0 470.583 4.533 1 0 JJAFRP [NH3+]CCCCCN1C(Nc2ccccc2)=[NH+]c2ccccc2[C@@H]1CC(=O)NCc1ccccc1 ZINC000049766745 563203448 /nfs/dbraw/zinc/20/34/48/563203448.db2.gz LOBBMJWQUWSUHA-SANMLTNESA-N 2 0 455.606 4.978 1 0 JJAFRP CC[NH+]1CCN(CC[N@@H+]2CCC3([NH+]4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058592907 563208282 /nfs/dbraw/zinc/20/82/82/563208282.db2.gz SYLPTLBCKNCSQZ-NXFCCEIPSA-N 3 0 486.748 4.894 1 0 JJAFRP Cc1cc(NCCCC[NH2+]CCCNc2cc(C)[nH+]c3cc(N)ccc23)c2ccc(N)cc2[nH+]1 ZINC000001563933 562921478 /nfs/dbraw/zinc/92/14/78/562921478.db2.gz BMFUGYSCDBMXSU-UHFFFAOYSA-N 3 0 457.626 4.848 1 0 JJAFRP CCc1nc2c(ccc(OC3CCN(C(C)=[NH2+])CC3)c2N)n1Cc1ccc2ccc(C(N)=[NH2+])cc2c1 ZINC000013441132 562963276 /nfs/dbraw/zinc/96/32/76/562963276.db2.gz MGSRMRUPRLHNCT-UHFFFAOYSA-N 2 0 483.620 4.507 1 0 JJAFRP Clc1ccc2c(c1)nccc2NCCC[NH+]1CCN(CCC[NH2+]Cc2ccsc2)CC1 ZINC000027635625 563047783 /nfs/dbraw/zinc/04/77/83/563047783.db2.gz VYQOVCYTBVMXKJ-UHFFFAOYSA-N 2 0 458.075 4.549 1 0 JJAFRP C[NH+]1CCN([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646104 563073326 /nfs/dbraw/zinc/07/33/26/563073326.db2.gz WQOPKMNALJBALB-HKBQPEDESA-N 2 0 488.695 4.908 1 0 JJAFRP C[NH+]1CCN([C@@H](CN2CC[NH+](CCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646131 563073337 /nfs/dbraw/zinc/07/33/37/563073337.db2.gz CMZHFIZOBLMUAU-PMERELPUSA-N 2 0 474.668 4.518 1 0 JJAFRP [NH3+]Cc1ncc(C2=CC[C@@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650295 563073732 /nfs/dbraw/zinc/07/37/32/563073732.db2.gz SJSUVBILNKORMJ-GOSISDBHSA-N 2 0 478.037 4.960 1 0 JJAFRP CC[NH+](CC)CCC[NH2+]C[C@@H](O)COc1ccc([C@@H](c2cccs2)c2ccc(OC)cc2)cc1 ZINC000029131594 563097249 /nfs/dbraw/zinc/09/72/49/563097249.db2.gz SAJNFOCAPAOFHO-YWEHKCAJSA-N 2 0 482.690 4.998 1 0 JJAFRP C[n+]1cccc2cc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21 ZINC000033956314 563111384 /nfs/dbraw/zinc/11/13/84/563111384.db2.gz FPTITLGUAXEAGK-CXUHLZMHSA-P 2 0 474.564 4.546 1 0 JJAFRP CC[NH+](CC)CCC[NH+]=C1N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1 ZINC000036381698 563127774 /nfs/dbraw/zinc/12/77/74/563127774.db2.gz XDOMZLKSZGWQDP-VWLOTQADSA-N 2 0 466.601 4.507 3 0 JJAFRP C[NH+](C)CCCn1c(-c2cncc(-c3ccc(OCC[NH+](C)C)cc3)c2)cc2cc(O)ccc21 ZINC000040380177 563137462 /nfs/dbraw/zinc/13/74/62/563137462.db2.gz WHXCXVCUMWLJTQ-UHFFFAOYSA-N 2 0 458.606 4.968 1 0 JJAFRP C[NH+](C)CCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000045230977 563181296 /nfs/dbraw/zinc/18/12/96/563181296.db2.gz HUDONDPCYIGAMQ-UHFFFAOYSA-N 2 0 464.601 4.877 1 0 JJAFRP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(OC)cc21 ZINC000002040474 562924684 /nfs/dbraw/zinc/92/46/84/562924684.db2.gz DTGZHCFJNDAHEN-BUMWVMDLSA-N 2 0 466.622 4.640 1 0 JJAFRP Cc1cc(N)c2cc(NC(=O)CCCCC(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2[nH+]1 ZINC000013448032 562964478 /nfs/dbraw/zinc/96/44/78/562964478.db2.gz OYOBXWLKVCUSDI-UHFFFAOYSA-N 2 0 456.550 4.702 1 0 JJAFRP CC(C)C1=[NH+]C[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(C[C@]35CC[C@@H]2N1)C(=O)C[C@]1(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]41C ZINC000014969952 563009656 /nfs/dbraw/zinc/00/96/56/563009656.db2.gz SFXVFHUGPHQWAG-PDIVMOMKSA-N 2 0 483.741 4.532 1 0 JJAFRP Cc1sc2c(cccc2Cl)c1S(=O)(=O)Nc1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1 ZINC000026717901 563033674 /nfs/dbraw/zinc/03/36/74/563033674.db2.gz RKYBGCLNWVMKTP-UHFFFAOYSA-N 2 0 473.023 4.622 1 0 JJAFRP CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCCN4CC[NH+](C)CC4)cc3)nc2n1 ZINC000028980010 563090398 /nfs/dbraw/zinc/09/03/98/563090398.db2.gz XAWKMEQMBAPUEE-UHFFFAOYSA-N 2 0 498.700 4.808 1 0 JJAFRP CC(C)C[C@H]([NH3+])c1cc(Cl)ccc1N1CCN(C(=O)[C@H]2[NH2+]CC[C@H]2c2ccc(Cl)cc2)CC1 ZINC000029040993 563091582 /nfs/dbraw/zinc/09/15/82/563091582.db2.gz YKILTYSZLRDQRW-RSEQLOHWSA-N 2 0 489.491 4.834 1 0 JJAFRP C[NH+](C)CCCOc1ccc(C[NH+]2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000040420725 563141449 /nfs/dbraw/zinc/14/14/49/563141449.db2.gz AXLDTHFWOBTJAN-UHFFFAOYSA-N 2 0 464.437 4.718 1 0 JJAFRP CC[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+]([C@H]3CCC(C)(C)c4ccccc43)CC2)C1=O ZINC000040899640 563154556 /nfs/dbraw/zinc/15/45/56/563154556.db2.gz SPEMYEUTUHZLSU-SANMLTNESA-N 2 0 460.666 4.550 1 0 JJAFRP C[NH+](C)CCCOc1ccc(C[N@H+](C)CCCNC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000040933179 563156765 /nfs/dbraw/zinc/15/67/65/563156765.db2.gz BVHMEFMIZAWJTC-UHFFFAOYSA-N 2 0 452.426 4.576 1 0 JJAFRP Cn1nc(-c2ccc(C[NH2+][C@H]3CCc4ccccc43)cc2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045202730 563179009 /nfs/dbraw/zinc/17/90/09/563179009.db2.gz QZAUDKAKDKJJFO-SANMLTNESA-N 2 0 481.648 4.705 1 0 JJAFRP Cc1cc(N(CC[NH+]2CCCCC2)CC[NH+]2CCCCC2)nc(Nc2ccc(Cl)cc2)n1 ZINC000045228068 563180263 /nfs/dbraw/zinc/18/02/63/563180263.db2.gz QNPPBQZMPBMPAN-UHFFFAOYSA-N 2 0 457.066 4.960 1 0 JJAFRP c1cc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)ccc1OCCCOc1ccc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)cc1 ZINC000045228130 563180268 /nfs/dbraw/zinc/18/02/68/563180268.db2.gz ZOHHQEWXIQMIAL-IAFDGEETSA-N 2 0 472.633 4.857 1 0 JJAFRP O=C(Nc1ccc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)cc1)Nc1ccc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)cc1 ZINC000045334886 563189766 /nfs/dbraw/zinc/18/97/66/563189766.db2.gz DKIHYJOGIHSZFB-WAPCQROESA-N 2 0 456.594 4.653 1 0 JJAFRP c1cc(C2=[NH+]CCCN2)cc2nc(-c3ccc(Oc4ccc(C5=[NH+]CCCN5)cc4)cc3)[nH]c12 ZINC000045366605 563193140 /nfs/dbraw/zinc/19/31/40/563193140.db2.gz RSNKOWWMJJDWRX-UHFFFAOYSA-N 2 0 450.546 4.502 1 0 JJAFRP CC(=[NH2+])N1CCC(Oc2ccc(NC/C=C/c3cccc(C(N)=[NH2+])c3)cc2C(F)(F)F)CC1 ZINC000013441114 562963229 /nfs/dbraw/zinc/96/32/29/562963229.db2.gz TYGCRUSCHGBIBW-VCZNOJSUSA-N 2 0 459.516 4.955 1 0 JJAFRP [NH3+]CCc1c[nH]c2ccc(OCc3cccc(COc4ccc5[nH]cc(CC[NH3+])c5c4)c3)cc12 ZINC000013604968 562978593 /nfs/dbraw/zinc/97/85/93/562978593.db2.gz IXZIKHGSPUFXTJ-UHFFFAOYSA-N 2 0 454.574 4.810 1 0 JJAFRP Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(CN4CCC[NH2+]CC4)cc3)c2cc1Cl ZINC000022042859 563016759 /nfs/dbraw/zinc/01/67/59/563016759.db2.gz LEWAYYDEOAIECO-UHFFFAOYSA-N 2 0 472.464 4.654 1 0 JJAFRP CC(C)C[NH+](CCCN1CC[NH+](CCCNC(=O)c2ccc3ccccc3c2)CC1)CC(C)C ZINC000027210194 563041922 /nfs/dbraw/zinc/04/19/22/563041922.db2.gz CYAAUOKQJIOUOE-UHFFFAOYSA-N 2 0 466.714 4.581 1 0 JJAFRP c1nc(CC2CC[NH+](CCCOc3ccc(CN4CCC([NH+]5CCCCC5)CC4)cc3)CC2)c[nH]1 ZINC000028570808 563070834 /nfs/dbraw/zinc/07/08/34/563070834.db2.gz SQFIOJAJQCWTDK-UHFFFAOYSA-N 2 0 479.713 4.584 1 0 JJAFRP CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C[NH+]3CCCC3)CC2)C1 ZINC000028959717 563088848 /nfs/dbraw/zinc/08/88/48/563088848.db2.gz BLWVSAPRRKQRHV-RRPNLBNLSA-N 2 0 495.111 4.708 1 0 JJAFRP CC(=O)O[C@H]1[C@@H]([NH+]2CCOCC2)C[C@H]2[C@@H]3CC=C4C[C@@H]([NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000031870604 563108690 /nfs/dbraw/zinc/10/86/90/563108690.db2.gz YKZMKGHWQZKTFR-IPQAMJNRSA-N 2 0 470.698 4.656 1 0 JJAFRP Cc1cc(C[N@@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OCCC[NH+](C)C ZINC000045201734 563178308 /nfs/dbraw/zinc/17/83/08/563178308.db2.gz BMAVZXZCBRMTHQ-FQEVSTJZSA-N 2 0 464.437 4.637 1 0 JJAFRP [NH3+]CCCCC(=O)Nc1ccc(OCCC[NH3+])cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000045339719 563191262 /nfs/dbraw/zinc/19/12/62/563191262.db2.gz KSUYVZQDQDRLAK-UHFFFAOYSA-N 2 0 476.577 4.526 1 0 JJAFRP C[C@]12C[C@@H]3C=C[C@H]1[C@H](O)[C@]14C=C[C@@H]5C[C@]1(C[C@]41CCC[C@@H]1[C@@H]5[NH2+]CC[NH2+]C1CCCCC1)[C@@](O)(C3)C2 ZINC000085547520 560072318 /nfs/dbraw/zinc/07/23/18/560072318.db2.gz YCVUXZLAQBBJDL-JKNBFTPMSA-N 2 0 492.748 4.718 1 0 biogenic,in-vitro JJAFRP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[N@H+]2CCC[C@H](C)C2)CC1 ZINC000009731731 562956860 /nfs/dbraw/zinc/95/68/60/562956860.db2.gz BIMKBNAHNNPTBJ-IBGZPJMESA-N 2 0 473.061 4.754 3 0 JJAFRP [NH3+]CCc1c2ccc(Br)cc2[nH]c1[C@@H](C[NH3+])c1c[nH]c2cc(Br)ccc21 ZINC000015253042 563011459 /nfs/dbraw/zinc/01/14/59/563011459.db2.gz OIMJVUYYZQBQMK-INIZCTEOSA-N 2 0 476.216 4.766 1 0 JJAFRP CN1CC[NH+](CCc2ccc(Nc3ncc(Cl)c(-c4ccc(C(C)(C)[NH3+])cc4)n3)cc2)CC1 ZINC000022449279 563017033 /nfs/dbraw/zinc/01/70/33/563017033.db2.gz YDKJOUUUDAWZQE-UHFFFAOYSA-N 2 0 465.045 4.524 1 0 JJAFRP Clc1ccc2c(c1)nccc2NCCC[NH+]1CCN(CCC[NH2+]CC2CCCCC2)CC1 ZINC000027638413 563047896 /nfs/dbraw/zinc/04/78/96/563047896.db2.gz UXGGOTXAZVUPLC-UHFFFAOYSA-N 2 0 458.094 4.868 1 0 JJAFRP Fc1ccc([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)N2CC[NH2+]CC2)cc1 ZINC000028646142 563073322 /nfs/dbraw/zinc/07/33/22/563073322.db2.gz JEBZCEJQMHNUBU-SSEXGKCCSA-N 2 0 474.668 4.566 1 0 JJAFRP [NH3+]Cc1cnc(C2=CC[C@@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650312 563073819 /nfs/dbraw/zinc/07/38/19/563073819.db2.gz IZZFEMFQNQCCFU-GOSISDBHSA-N 2 0 478.037 4.960 1 0 JJAFRP CC[NH+](CC)Cc1ccccc1N1CCN(C(=O)[C@@H]2C[N@@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028959703 563088846 /nfs/dbraw/zinc/08/88/46/563088846.db2.gz FCVPZGZBOHLZSH-RRPNLBNLSA-N 2 0 497.127 4.954 1 0 JJAFRP CC(C)[C@H]([NH3+])c1cccc(F)c1N1CCN(C(=O)[C@H]2[NH2+]CC[C@H]2c2ccc(Cl)cc2Cl)CC1 ZINC000029041019 563091551 /nfs/dbraw/zinc/09/15/51/563091551.db2.gz DMNMGAOYTCAYCS-TZYHBYERSA-N 2 0 493.454 4.583 1 0 JJAFRP c1ccc(C[NH2+]CCN(Cc2ccc(C[NH2+]Cc3ccccn3)cc2)[C@H]2CCCc3cccnc32)nc1 ZINC000034016611 563111831 /nfs/dbraw/zinc/11/18/31/563111831.db2.gz DTLFISKHFHZEGV-PMERELPUSA-N 2 0 492.671 4.831 1 0 JJAFRP Cn1nc(-c2ccc(C[NH2+][C@@H]3CCc4ccccc43)cc2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045202729 563178944 /nfs/dbraw/zinc/17/89/44/563178944.db2.gz QZAUDKAKDKJJFO-AREMUKBSSA-N 2 0 481.648 4.705 1 0 JJAFRP CCC[N@H+](CCN1CCN(c2cc[nH+]c3ccccc32)CC1)[C@H]1CCc2c(cccc2OC)C1 ZINC000045254521 563182443 /nfs/dbraw/zinc/18/24/43/563182443.db2.gz ZLYZZQJTZBMSMX-DEOSSOPVSA-N 2 0 458.650 4.635 1 0 JJAFRP Cc1noc(C)c1CN1Cc2ccccc2OC2(CC[NH+](Cc3c[nH]c4cnccc34)CC2)C1 ZINC000045302196 563186160 /nfs/dbraw/zinc/18/61/60/563186160.db2.gz OSFZGYJRURPONN-UHFFFAOYSA-N 2 0 457.578 4.597 1 0 JJAFRP CC(=O)c1cccc2c(NC(=O)Nc3ccc4[nH+]ccc(N5CC[NH+](C)CC5)c4c3)cccc12 ZINC000045334337 563189325 /nfs/dbraw/zinc/18/93/25/563189325.db2.gz OCGJTGVSBFXCLS-UHFFFAOYSA-N 2 0 453.546 4.986 1 0 JJAFRP