smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(Cc3c[nH+]c[nH]3)C2=O)c1 ZINC000003783509 562927959 /nfs/dbraw/zinc/92/79/59/562927959.db2.gz SYNRPHGHCPARDX-RUZDIDTESA-N 1 2 464.529 4.250 1 0 JIAFLO Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(Cc3c[nH]c[nH+]3)C2=O)c1 ZINC000003783509 562927960 /nfs/dbraw/zinc/92/79/60/562927960.db2.gz SYNRPHGHCPARDX-RUZDIDTESA-N 1 2 464.529 4.250 1 0 JIAFLO COc1ccc(NS(=O)(=O)c2c(C)sc3ccc(Cl)cc32)cc1N1CC[NH+](C)CC1 ZINC000013782733 562992686 /nfs/dbraw/zinc/99/26/86/562992686.db2.gz JFZVYBXFMIEONX-UHFFFAOYSA-N 1 2 466.028 4.424 1 0 JIAFLO CCOc1cccc(-n2c(=O)n(C)c3ccc([C@@](O)(c4c[nH+]cn4C)c4ccc(Cl)cc4)cc32)c1 ZINC000014955662 563007431 /nfs/dbraw/zinc/00/74/31/563007431.db2.gz RNOCAMVNXBLKEZ-HHHXNRCGSA-N 1 2 488.975 4.399 1 0 JIAFLO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3c[nH+]cc3Cn3ccc(=O)cc3)ccc21 ZINC000014955817 563007522 /nfs/dbraw/zinc/00/75/22/563007522.db2.gz IBAVHLSMEQFZPY-UHFFFAOYSA-N 1 2 456.933 4.314 1 0 JIAFLO O=C1NCCN1CCCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026667172 563033021 /nfs/dbraw/zinc/03/30/21/563033021.db2.gz VAEVQHTXJSLDAA-VWNXMTODSA-N 1 2 456.993 4.089 1 0 JIAFLO Cc1cccc2c(CC[NH2+]C[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c21 ZINC000028459562 563064383 /nfs/dbraw/zinc/06/43/83/563064383.db2.gz IUEXSERAHJBXBR-NRFANRHFSA-N 1 2 455.605 4.204 1 0 JIAFLO CSc1ccc(C2=C(c3ccc(OCC[NH+]4CCOCC4)cc3)C(=O)N3CCC[C@H]3C2)cc1 ZINC000029408748 563102980 /nfs/dbraw/zinc/10/29/80/563102980.db2.gz VRTMNLMRGAATJJ-QFIPXVFZSA-N 1 2 464.631 4.425 1 0 JIAFLO Cc1ccc(-c2cc(CN(Cc3cccc(Br)c3)[C@H](Cc3c[nH+]c[nH]3)C(N)=O)no2)cc1 ZINC000029564318 563107247 /nfs/dbraw/zinc/10/72/47/563107247.db2.gz RHOCCTRFYJKHBH-JOCHJYFZSA-N 1 2 494.393 4.234 1 0 JIAFLO Cc1ccc(-c2cc(CN(Cc3cccc(Br)c3)[C@H](Cc3c[nH]c[nH+]3)C(N)=O)no2)cc1 ZINC000029564318 563107249 /nfs/dbraw/zinc/10/72/49/563107249.db2.gz RHOCCTRFYJKHBH-JOCHJYFZSA-N 1 2 494.393 4.234 1 0 JIAFLO Nc1nc(NCc2cccc(CNS(=O)(=O)c3cccc4ccccc43)c2)[nH+]c2ccccc12 ZINC000034801990 563115880 /nfs/dbraw/zinc/11/58/80/563115880.db2.gz BROYSXPFKABMKX-UHFFFAOYSA-N 1 2 469.570 4.456 1 0 JIAFLO Cc1ccc(NC(=O)c2cc(C3CC3)[nH]n2)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000034802757 563116213 /nfs/dbraw/zinc/11/62/13/563116213.db2.gz YCGAVAFYTUFYPA-UHFFFAOYSA-N 1 2 465.521 4.303 1 0 JIAFLO S=C(NCCCc1c[nH+]c[nH]1)NCCCN(Cc1ccccc1)c1ccc(Br)cn1 ZINC000036382094 563127816 /nfs/dbraw/zinc/12/78/16/563127816.db2.gz JSFKWPGDWYVELH-UHFFFAOYSA-N 1 2 487.471 4.061 3 0 JIAFLO S=C(NCCCc1c[nH]c[nH+]1)NCCCN(Cc1ccccc1)c1ccc(Br)cn1 ZINC000036382094 563127818 /nfs/dbraw/zinc/12/78/18/563127818.db2.gz JSFKWPGDWYVELH-UHFFFAOYSA-N 1 2 487.471 4.061 3 0 JIAFLO O=C1c2ccccc2[C@@]([NH2+][C@@H](CO)[C@@H](O)c2ccccc2)(c2ccccc2)N1Cc1ccccc1 ZINC000040575929 563146433 /nfs/dbraw/zinc/14/64/33/563146433.db2.gz JAWSNXONTCNKDG-TWLDFKIOSA-N 1 2 464.565 4.228 1 0 JIAFLO Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCC[NH+]1CCOCC1 ZINC000045254361 563182336 /nfs/dbraw/zinc/18/23/36/563182336.db2.gz WWYFNHKUOJLBQO-UHFFFAOYSA-N 1 2 455.946 4.096 1 0 JIAFLO CN1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000001536411 562920566 /nfs/dbraw/zinc/92/05/66/562920566.db2.gz TWGGDUAUQDVEQJ-UHFFFAOYSA-N 1 2 466.727 4.102 1 0 JIAFLO CN1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000001536411 562920568 /nfs/dbraw/zinc/92/05/68/562920568.db2.gz TWGGDUAUQDVEQJ-UHFFFAOYSA-N 1 2 466.727 4.102 1 0 JIAFLO O=C(c1csnn1)N1CCC2(C[NH+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238105 562932803 /nfs/dbraw/zinc/93/28/03/562932803.db2.gz ZWZIECGTAZYOMP-UHFFFAOYSA-N 1 2 464.435 4.314 1 0 JIAFLO Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc(C(F)(F)F)c2)c[nH+]1 ZINC000013682549 562984148 /nfs/dbraw/zinc/98/41/48/562984148.db2.gz WPICTYOBBKBTIB-UHFFFAOYSA-N 1 2 486.454 4.317 3 0 JIAFLO O[C@H](Cc1ccccc1)CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022925298 563017494 /nfs/dbraw/zinc/01/74/94/563017494.db2.gz GJDQYWYMCFMZIM-HHHXNRCGSA-N 1 2 466.572 4.292 1 0 JIAFLO O[C@@H](COc1ccnc2ccccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934059 563018642 /nfs/dbraw/zinc/01/86/42/563018642.db2.gz AJMXTJYRMRUQNS-RUZDIDTESA-N 1 2 453.586 4.382 1 0 JIAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948627 563086643 /nfs/dbraw/zinc/08/66/43/563086643.db2.gz KEOAGFMSNBEWDM-ZWKOTPCHSA-N 1 2 486.041 4.127 1 0 JIAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948627 563086644 /nfs/dbraw/zinc/08/66/44/563086644.db2.gz KEOAGFMSNBEWDM-ZWKOTPCHSA-N 1 2 486.041 4.127 1 0 JIAFLO Cc1ccc(-c2cc(CN(Cc3cccc(Br)c3)[C@@H](Cc3c[nH+]c[nH]3)C(N)=O)no2)cc1 ZINC000029564314 563107262 /nfs/dbraw/zinc/10/72/62/563107262.db2.gz RHOCCTRFYJKHBH-QFIPXVFZSA-N 1 2 494.393 4.234 1 0 JIAFLO Cc1ccc(-c2cc(CN(Cc3cccc(Br)c3)[C@@H](Cc3c[nH]c[nH+]3)C(N)=O)no2)cc1 ZINC000029564314 563107263 /nfs/dbraw/zinc/10/72/63/563107263.db2.gz RHOCCTRFYJKHBH-QFIPXVFZSA-N 1 2 494.393 4.234 1 0 JIAFLO Nc1nc(NCCC2CCN(S(=O)(=O)c3cccc4ccccc43)CC2)[nH+]c2ccccc12 ZINC000034802017 563115975 /nfs/dbraw/zinc/11/59/75/563115975.db2.gz IXNQULBUUMTFHC-UHFFFAOYSA-N 1 2 461.591 4.268 1 0 JIAFLO O=c1c2sc(-c3ccccc3)cc2ncn1-c1ccc2nc(C[NH+]3CCOCC3)ccc2c1 ZINC000038149703 563132045 /nfs/dbraw/zinc/13/20/45/563132045.db2.gz HOLXWCGCHGCJEF-UHFFFAOYSA-N 1 2 454.555 4.495 1 0 JIAFLO O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NC[C@@H](C[NH+]1CCOCC1)O2 ZINC000038149711 563132234 /nfs/dbraw/zinc/13/22/34/563132234.db2.gz YIBPPXKCYWGKQV-IBGZPJMESA-N 1 2 495.004 4.273 1 0 JIAFLO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000038455313 563134551 /nfs/dbraw/zinc/13/45/51/563134551.db2.gz FYSUZYYFUUADES-DEOSSOPVSA-N 1 2 490.600 4.179 1 0 JIAFLO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000038455313 563134553 /nfs/dbraw/zinc/13/45/53/563134553.db2.gz FYSUZYYFUUADES-DEOSSOPVSA-N 1 2 490.600 4.179 1 0 JIAFLO CC(=O)N1CC[C@@H](N(C)c2[nH]c3ccc(NC(=O)CCc4ccc(C(F)(F)F)cc4)cc3[nH+]2)C1 ZINC000040430115 563143554 /nfs/dbraw/zinc/14/35/54/563143554.db2.gz LGEVUDUJGOEUQL-LJQANCHMSA-N 1 2 473.499 4.210 1 0 JIAFLO CC(=O)N1CC[C@H](N(C)c2[nH]c3ccc(NC(=O)CCc4ccc(C(F)(F)F)cc4)cc3[nH+]2)C1 ZINC000040430113 563143568 /nfs/dbraw/zinc/14/35/68/563143568.db2.gz LGEVUDUJGOEUQL-IBGZPJMESA-N 1 2 473.499 4.210 1 0 JIAFLO COc1ccc(C2=NN(Cc3ccccc3C[NH+]3CCOCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC ZINC000045348075 563191408 /nfs/dbraw/zinc/19/14/08/563191408.db2.gz AEUMWBGWKJJBGE-BJKOFHAPSA-N 1 2 477.605 4.089 1 0 JIAFLO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)c3c(F)cccc3F)cc12 ZINC000003650044 194349469 /nfs/dbraw/zinc/34/94/69/194349469.db2.gz POTPUIPYEUUYCR-UHFFFAOYSA-N 1 2 460.488 4.190 1 0 JIAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C(=O)c2ccccc2)cc1 ZINC000003818351 562929107 /nfs/dbraw/zinc/92/91/07/562929107.db2.gz HODVYAZVXJTHON-UHFFFAOYSA-N 1 2 469.541 4.477 1 0 JIAFLO CNC(=O)C[N@@H+]1CCC(C(C)(C)O)=C(c2c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc2O)C1 ZINC000013455750 562965123 /nfs/dbraw/zinc/96/51/23/562965123.db2.gz BRBLCPVLTMTIQM-SFHVURJKSA-N 1 2 484.612 4.340 1 0 JIAFLO CNC(=O)C[N@H+]1CCC(C(C)(C)O)=C(c2c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc2O)C1 ZINC000013455750 562965124 /nfs/dbraw/zinc/96/51/24/562965124.db2.gz BRBLCPVLTMTIQM-SFHVURJKSA-N 1 2 484.612 4.340 1 0 JIAFLO CN1CCN(CC[NH+]2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026670359 563033227 /nfs/dbraw/zinc/03/32/27/563033227.db2.gz WJBHURQUCWQCQY-ISKFKSNPSA-N 1 2 456.993 4.041 1 0 JIAFLO O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000026670732 563033296 /nfs/dbraw/zinc/03/32/96/563033296.db2.gz UQOKEVFVYZVXCW-RUZDIDTESA-N 1 2 462.565 4.203 1 0 JIAFLO COc1ccc(Cn2c[nH+]c3c2C[C@H](CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C ZINC000026971767 563038392 /nfs/dbraw/zinc/03/83/92/563038392.db2.gz VGJGIWFFVOTPNK-RUZDIDTESA-N 1 2 481.596 4.326 1 0 JIAFLO O=S(=O)(N[C@@H]1[C@@H]2CC[C@H]1Cc1ccc(/C=C/C[NH+]3CCOCC3)cc1C2)c1ccc(Cl)s1 ZINC000028117458 563056682 /nfs/dbraw/zinc/05/66/82/563056682.db2.gz JLUUIRBCSWTDEQ-QIFQUPMBSA-N 1 2 493.094 4.219 1 0 JIAFLO CC(C)(C)c1nc(N2CC[NH+](C/C=C/CN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1 ZINC000028568327 563070050 /nfs/dbraw/zinc/07/00/50/563070050.db2.gz UZZUNWBAZUITJX-VOTSOKGWSA-N 1 2 487.570 4.451 1 0 JIAFLO CC1(C)C[C@@]2(C[N@H+](Cc3ccc(NS(C)(=O)=O)cc3)CCO2)c2cc(Br)ccc2O1 ZINC000028604507 563071655 /nfs/dbraw/zinc/07/16/55/563071655.db2.gz FQUQTHWXGLVLOV-JOCHJYFZSA-N 1 2 495.439 4.109 1 0 JIAFLO CC1(C)C[C@@]2(C[N@@H+](Cc3ccc(NS(C)(=O)=O)cc3)CCO2)c2cc(Br)ccc2O1 ZINC000028604507 563071656 /nfs/dbraw/zinc/07/16/56/563071656.db2.gz FQUQTHWXGLVLOV-JOCHJYFZSA-N 1 2 495.439 4.109 1 0 JIAFLO COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)cc1Cl ZINC000028703574 563074959 /nfs/dbraw/zinc/07/49/59/563074959.db2.gz ZFWLXTPDKRBCNN-HXUWFJFHSA-N 1 2 490.951 4.220 1 0 JIAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(N[C@H](CO)Cc4ccccc4Cl)cc[nH]c3=O)[nH]c21 ZINC000028893814 563085515 /nfs/dbraw/zinc/08/55/15/563085515.db2.gz YVAUBIJGQYRNAW-KRWDZBQOSA-N 1 2 474.952 4.081 1 0 JIAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)cc1-c1ccccc1 ZINC000034986359 563117896 /nfs/dbraw/zinc/11/78/96/563117896.db2.gz GZHBXKUIUUITRQ-OAQYLSRUSA-N 1 2 467.573 4.344 1 0 JIAFLO O=C(C[C@@H]1CCCCN1c1ccnc(-n2cc[nH+]c2)n1)NC(c1ccccc1)c1ccccc1 ZINC000035272197 563119678 /nfs/dbraw/zinc/11/96/78/563119678.db2.gz DXHWXZWNGYBULD-QHCPKHFHSA-N 1 2 452.562 4.317 1 0 JIAFLO CCCC(=O)N(C/C=C/c1ccccc1OC)CC[NH+]1CCN(C(=O)Nc2cccc(C)c2)CC1 ZINC000037653101 563130927 /nfs/dbraw/zinc/13/09/27/563130927.db2.gz XQQDLTASGBOYGN-XYOKQWHBSA-N 1 2 478.637 4.495 1 0 JIAFLO CN1CCC=C(c2nsnc2SCCCCSc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000001536412 562920589 /nfs/dbraw/zinc/92/05/89/562920589.db2.gz FZJWOIXDECHTKC-UHFFFAOYSA-N 1 2 480.754 4.492 1 0 JIAFLO CN1CCC=C(c2nsnc2SCCCCSc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000001536412 562920590 /nfs/dbraw/zinc/92/05/90/562920590.db2.gz FZJWOIXDECHTKC-UHFFFAOYSA-N 1 2 480.754 4.492 1 0 JIAFLO COC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(C(=O)c1csc(-c3cccs3)n1)CCO2 ZINC000011996289 562958322 /nfs/dbraw/zinc/95/83/22/562958322.db2.gz NUMMHHGAEZROGR-HXUWFJFHSA-N 1 2 497.642 4.434 1 0 JIAFLO COC(=O)[C@H]1CCCC[N@H+]1Cc1ccc2c(c1)CN(C(=O)c1csc(-c3cccs3)n1)CCO2 ZINC000011996289 562958324 /nfs/dbraw/zinc/95/83/24/562958324.db2.gz NUMMHHGAEZROGR-HXUWFJFHSA-N 1 2 497.642 4.434 1 0 JIAFLO O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000014959438 563008139 /nfs/dbraw/zinc/00/81/39/563008139.db2.gz NGRAPHDQXMLRBS-WNCULLNHSA-N 1 2 463.597 4.241 1 0 JIAFLO O[C@H](COc1ccnc2ccccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022442314 563016828 /nfs/dbraw/zinc/01/68/28/563016828.db2.gz AJMXTJYRMRUQNS-VWLOTQADSA-N 1 2 453.586 4.382 1 0 JIAFLO COc1ccc(Cl)cc1CN1CC[NH+]([C@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927161 563017839 /nfs/dbraw/zinc/01/78/39/563017839.db2.gz BTFSLEXEAAFSHO-QFIPXVFZSA-N 1 2 454.014 4.149 1 0 JIAFLO O=C1NCCN1CCCN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026667163 563033026 /nfs/dbraw/zinc/03/30/26/563033026.db2.gz VAEVQHTXJSLDAA-ISKFKSNPSA-N 1 2 456.993 4.089 1 0 JIAFLO Cc1ccc(NC(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000028384311 563063118 /nfs/dbraw/zinc/06/31/18/563063118.db2.gz UNCNKGNXYNBUPH-UHFFFAOYSA-N 1 2 480.576 4.335 1 0 JIAFLO NC(=O)c1c[nH+]c2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2c1Nc1ccccc1 ZINC000028960643 563088973 /nfs/dbraw/zinc/08/89/73/563088973.db2.gz DNKHIQYGFZLWBO-UHFFFAOYSA-N 1 2 452.514 4.217 1 0 JIAFLO O=C(CCCN1CCOCC1)c1ccc2oc3ccc(C(=O)CCC[NH+]4CCOCC4)cc3c2c1 ZINC000039208144 563136419 /nfs/dbraw/zinc/13/64/19/563136419.db2.gz UHCRFLYKHXRLRI-UHFFFAOYSA-N 1 2 478.589 4.176 1 0 JIAFLO Cc1cc(C(F)(F)F)n2nc(C(=O)N(Cc3c[nH+]cn3Cc3ccccc3F)CC3CC3)cc2n1 ZINC000045187356 563174416 /nfs/dbraw/zinc/17/44/16/563174416.db2.gz NTPQYPFFOIGZSJ-UHFFFAOYSA-N 1 2 486.473 4.493 1 0 JIAFLO Cc1cc(C(F)(F)F)n2nc(C(=O)N(Cc3c[nH+]cn3Cc3cccc(F)c3)CC3CC3)cc2n1 ZINC000045196029 563177710 /nfs/dbraw/zinc/17/77/10/563177710.db2.gz BHKDELKPKNITMX-UHFFFAOYSA-N 1 2 486.473 4.493 1 0 JIAFLO Cc1ccc(N2CC[NH+](C[C@@H](O)COc3cccc4c3C(=O)[C@H](Cc3ccccc3)C4)CC2)c(C)c1 ZINC000053151243 563205074 /nfs/dbraw/zinc/20/50/74/563205074.db2.gz GRSVKUQNILOHQT-KAYWLYCHSA-N 1 2 484.640 4.463 1 0 JIAFLO CCOC(=O)C1=CC(=CCn2cc[nH+]c2)c2c(cc3c(c2OC2CCCCC2)C[C@@H](C(C)(C)O)O3)O1 ZINC000085594995 291523059 /nfs/dbraw/zinc/52/30/59/291523059.db2.gz WTZARICNXQVCAL-FBGPZHRUSA-O 1 2 495.596 4.011 1 0 biogenic,in-vitro JIAFLO Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(Cc3[nH]cc[nH+]3)C2=O)c1 ZINC000003783513 562927971 /nfs/dbraw/zinc/92/79/71/562927971.db2.gz MDZMEVFYQVYKPS-RUZDIDTESA-N 1 2 464.529 4.250 1 0 JIAFLO O=C(CCc1ccccc1)c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000013529213 562972071 /nfs/dbraw/zinc/97/20/71/562972071.db2.gz CRSRSQNHOYZNPH-SANMLTNESA-N 1 2 462.565 4.203 1 0 JIAFLO O=C(Nc1ccnn1-c1ccccc1)Nc1ccc(OCC[NH+]2CCOCC2)c2ccccc12 ZINC000013538860 562972903 /nfs/dbraw/zinc/97/29/03/562972903.db2.gz CCSCCHWFDTVWIO-UHFFFAOYSA-N 1 2 457.534 4.381 1 0 JIAFLO O=C1C[N@@H+](CCc2ccccc2)CCN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013800399 562994015 /nfs/dbraw/zinc/99/40/15/562994015.db2.gz UKJAARKQBNAPHJ-UHFFFAOYSA-N 1 2 450.529 4.458 1 0 JIAFLO O=C1C[N@H+](CCc2ccccc2)CCN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013800399 562994016 /nfs/dbraw/zinc/99/40/16/562994016.db2.gz UKJAARKQBNAPHJ-UHFFFAOYSA-N 1 2 450.529 4.458 1 0 JIAFLO CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]cccc1[C@H](O)CC(=O)OCC ZINC000013832854 563000110 /nfs/dbraw/zinc/00/01/10/563000110.db2.gz OMMCMADMYVGPEA-XMMPIXPASA-N 1 2 486.576 4.332 1 0 JIAFLO Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[N@H+](C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000025965969 563020596 /nfs/dbraw/zinc/02/05/96/563020596.db2.gz PUZNPKYWTAXHCD-AJTFRIOCSA-N 1 2 498.645 4.306 1 0 JIAFLO Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[N@@H+](C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000025965969 563020598 /nfs/dbraw/zinc/02/05/98/563020598.db2.gz PUZNPKYWTAXHCD-AJTFRIOCSA-N 1 2 498.645 4.306 1 0 JIAFLO CN(C)c1[nH+]ccc2ccc(/C=C\C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc21 ZINC000026170733 563023290 /nfs/dbraw/zinc/02/32/90/563023290.db2.gz KAJZXPWTUKQFMP-ZSOIEALJSA-N 1 2 472.570 4.267 1 0 JIAFLO COc1cc(/C=C/C(=O)N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl ZINC000028530927 563068894 /nfs/dbraw/zinc/06/88/94/563068894.db2.gz JKAIKDYLOFOXMP-YXMGTMDOSA-N 1 2 459.949 4.192 1 0 JIAFLO COc1cc(/C=C/C(=O)N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl ZINC000028530927 563068895 /nfs/dbraw/zinc/06/88/95/563068895.db2.gz JKAIKDYLOFOXMP-YXMGTMDOSA-N 1 2 459.949 4.192 1 0 JIAFLO Cc1ccccc1N1CC[NH+](C[C@H](O)COc2cccc(C(=O)CCc3ccccc3)c2)CC1 ZINC000028636586 563071877 /nfs/dbraw/zinc/07/18/77/563071877.db2.gz SQAMLCUZFXAOIV-SANMLTNESA-N 1 2 458.602 4.372 1 0 JIAFLO CCNc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)c[nH+]1 ZINC000029046654 563092530 /nfs/dbraw/zinc/09/25/30/563092530.db2.gz ARYKQBQGPUGZJW-DEOSSOPVSA-N 1 2 451.477 4.017 1 0 JIAFLO COc1cccc([C@H]2c3c(ccc4ccccc43)Oc3ncn(CC[NH+]4CCOCC4)c(=N)c32)c1 ZINC000038142016 563131328 /nfs/dbraw/zinc/13/13/28/563131328.db2.gz OORSLHKFXBBNQN-DEOSSOPVSA-N 1 2 468.557 4.142 1 0 JIAFLO O=C1c2ccccc2[C@]([NH2+][C@@H](CO)[C@@H](O)c2ccccc2)(c2ccccc2)N1Cc1ccccc1 ZINC000040575927 563146403 /nfs/dbraw/zinc/14/64/03/563146403.db2.gz JAWSNXONTCNKDG-XEVVZDEMSA-N 1 2 464.565 4.228 1 0 JIAFLO OC[C@@H](O)CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NCc3ccccc3)c2)[nH]1 ZINC000040872861 563151577 /nfs/dbraw/zinc/15/15/77/563151577.db2.gz MQAFJZMWVVZNFD-HXUWFJFHSA-N 1 2 450.539 4.335 1 0 JIAFLO CCCc1cc(C(=O)N[C@@H](C)C[NH+]2CCN(c3ncccn3)CC2)cc(-c2ccc(F)cc2)c1 ZINC000045357847 563192616 /nfs/dbraw/zinc/19/26/16/563192616.db2.gz MFFYBKRVTCDKFD-FQEVSTJZSA-N 1 2 461.585 4.176 1 0 JIAFLO CC(C)c1cc(C(=O)N2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)n[nH]1 ZINC000011912080 562957872 /nfs/dbraw/zinc/95/78/72/562957872.db2.gz MWBJGVHVKXDAGS-UHFFFAOYSA-N 1 2 475.593 4.006 1 0 JIAFLO O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013528994 562971952 /nfs/dbraw/zinc/97/19/52/562971952.db2.gz UQOKEVFVYZVXCW-VWLOTQADSA-N 1 2 462.565 4.203 1 0 JIAFLO O=c1[nH]c2cc(-c3ccccc3Cl)[nH]c2c(=O)n1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013641889 562980285 /nfs/dbraw/zinc/98/02/85/562980285.db2.gz FMDAKEXJKXHJKI-UHFFFAOYSA-N 1 2 484.387 4.226 1 0 JIAFLO CCOC(=O)[C@@](C)(CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1cccc(Br)c1 ZINC000013807357 562995353 /nfs/dbraw/zinc/99/53/53/562995353.db2.gz BTUQTKOHXNERTJ-AVRDEDQJSA-N 1 2 477.403 4.115 1 0 JIAFLO Cc1noc(NS(=O)(=O)c2ccsc2[C@H](Cc2ccc3c(c2)OCO3)[NH+](C)C)c1Cl ZINC000013815711 562996480 /nfs/dbraw/zinc/99/64/80/562996480.db2.gz VOXFYDGCNHZJNG-ZDUSSCGKSA-N 1 2 469.972 4.073 1 0 JIAFLO COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCCc1c[nH]c[nH+]1 ZINC000013860475 563002212 /nfs/dbraw/zinc/00/22/12/563002212.db2.gz OEXCJJPZQHATQG-NRFANRHFSA-N 1 2 467.932 4.237 1 0 JIAFLO C[NH+]1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020575574 563016255 /nfs/dbraw/zinc/01/62/55/563016255.db2.gz KBJWPPXLFYGOTN-UHFFFAOYSA-N 1 2 488.032 4.028 1 0 JIAFLO CC(C)N1CCN(CC[NH+]2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026295877 563026027 /nfs/dbraw/zinc/02/60/27/563026027.db2.gz SWWJOJRZBIXCNX-AHWVRZQESA-N 1 2 468.592 4.305 1 0 JIAFLO COc1ccc2c(c1)COC(=O)N2C1CC[NH+](CC(=O)Nc2ccc3c(c2)-c2ccccc2C3=O)CC1 ZINC000028115927 563056558 /nfs/dbraw/zinc/05/65/58/563056558.db2.gz WOCJHCNNNJXIHN-UHFFFAOYSA-N 1 2 497.551 4.466 1 0 JIAFLO COc1ccc(Nc2c(C(N)=O)c[nH+]c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc32)cc1F ZINC000028960681 563088965 /nfs/dbraw/zinc/08/89/65/563088965.db2.gz WUCLUJKAYCETEV-UHFFFAOYSA-N 1 2 465.506 4.296 1 0 JIAFLO CS(=O)(=O)c1ccc(-c2ccc3c(c2)[nH+]cc(C(N)=O)c3Nc2ccc(F)c(F)c2)cc1 ZINC000028960666 563088969 /nfs/dbraw/zinc/08/89/69/563088969.db2.gz IXCZXPYZKVVROU-UHFFFAOYSA-N 1 2 453.470 4.426 1 0 JIAFLO COc1cc2c(cc1OC)[C@H](Cc1ccc(F)c(F)c1)[N@H+](CC(=O)NCc1ccccc1)CC2 ZINC000038250350 563133593 /nfs/dbraw/zinc/13/35/93/563133593.db2.gz QUECDYISVISNQP-DEOSSOPVSA-N 1 2 466.528 4.440 1 0 JIAFLO COc1cc2c(cc1OC)[C@H](Cc1ccc(F)c(F)c1)[N@@H+](CC(=O)NCc1ccccc1)CC2 ZINC000038250350 563133594 /nfs/dbraw/zinc/13/35/94/563133594.db2.gz QUECDYISVISNQP-DEOSSOPVSA-N 1 2 466.528 4.440 1 0 JIAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1cccc2c1-c1ccccc1C2=O ZINC000013612806 562979749 /nfs/dbraw/zinc/97/97/49/562979749.db2.gz POSBYFSIKIMJBE-UHFFFAOYSA-N 1 2 467.525 4.458 1 0 JIAFLO O[C@H](COc1ccc2ncccc2c1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934067 563018698 /nfs/dbraw/zinc/01/86/98/563018698.db2.gz QNPZGLZBGURXDW-SANMLTNESA-N 1 2 453.586 4.382 1 0 JIAFLO COc1cc2nc(N(C)CCCCCCCCN(C)C(=O)c3ccco3)[nH+]c(N)c2cc1OC ZINC000027629204 563047532 /nfs/dbraw/zinc/04/75/32/563047532.db2.gz HWFZBVSMEVGCOF-UHFFFAOYSA-N 1 2 469.586 4.371 1 0 JIAFLO COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCn1cc[nH+]c1 ZINC000028822225 563081066 /nfs/dbraw/zinc/08/10/66/563081066.db2.gz HKRJWZBTCPSESJ-UHFFFAOYSA-N 1 2 481.919 4.100 1 0 JIAFLO Cn1cc[nH+]c1-c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000028979422 563090333 /nfs/dbraw/zinc/09/03/33/563090333.db2.gz AKTKFZRKASJNAZ-NRFANRHFSA-N 1 2 498.967 4.117 1 0 JIAFLO CCS(=O)(=O)n1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@H+](C1CCCC1)C2 ZINC000036479223 563130514 /nfs/dbraw/zinc/13/05/14/563130514.db2.gz BZYPOSYJBZSSOY-UHFFFAOYSA-N 1 2 457.640 4.012 1 0 JIAFLO CCS(=O)(=O)n1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@@H+](C1CCCC1)C2 ZINC000036479223 563130516 /nfs/dbraw/zinc/13/05/16/563130516.db2.gz BZYPOSYJBZSSOY-UHFFFAOYSA-N 1 2 457.640 4.012 1 0 JIAFLO O=C(NC1Cc2ccccc2C1)c1cccc(Nc2cc[nH+]c(N3CCN(c4ccccc4)CC3)n2)c1 ZINC000039267484 563136551 /nfs/dbraw/zinc/13/65/51/563136551.db2.gz VHLIZPPHTCYOJP-UHFFFAOYSA-N 1 2 490.611 4.444 1 0 JIAFLO O=C1c2ccccc2[C@]([NH2+][C@H](CO)[C@H](O)c2ccccc2)(c2ccccc2)N1Cc1ccccc1 ZINC000040568282 563146212 /nfs/dbraw/zinc/14/62/12/563146212.db2.gz JAWSNXONTCNKDG-QVKOCQLISA-N 1 2 464.565 4.228 1 0 JIAFLO Cc1ccc(CNC(=O)/C=C\C(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000045373629 563194006 /nfs/dbraw/zinc/19/40/06/563194006.db2.gz QTZVSELEXHQLNX-PFONDFGASA-N 1 2 489.566 4.379 1 0 JIAFLO O=C(C1CCCCC1)N(CC[NH+]1CCN(c2ccccc2OCCF)CC1)c1ccccn1 ZINC000052607253 563204836 /nfs/dbraw/zinc/20/48/36/563204836.db2.gz AHQWOKUFGWQUMW-UHFFFAOYSA-N 1 2 454.590 4.165 1 0 JIAFLO Cc1cccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12 ZINC000008582567 562939719 /nfs/dbraw/zinc/93/97/19/562939719.db2.gz LRBIOTSODMGLHL-XUZZJYLKSA-N 1 2 476.581 4.255 3 0 JIAFLO Cc1cccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12 ZINC000008582567 562939720 /nfs/dbraw/zinc/93/97/20/562939720.db2.gz LRBIOTSODMGLHL-XUZZJYLKSA-N 1 2 476.581 4.255 3 0 JIAFLO COc1cccc(N2CC[NH+](C[C@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1 ZINC000013529327 562972108 /nfs/dbraw/zinc/97/21/08/562972108.db2.gz UQZZDTTUUIAATR-VWLOTQADSA-N 1 2 474.601 4.073 1 0 JIAFLO COc1ccc(CN(C)c2nc3sc4c(c3c(=O)o2)CC[N@@H+](Cc2ccccc2)C4)cc1OC ZINC000013678188 562983728 /nfs/dbraw/zinc/98/37/28/562983728.db2.gz LPYHCNUDPSUTOZ-UHFFFAOYSA-N 1 2 477.586 4.461 1 0 JIAFLO COc1ccc(CN(C)c2nc3sc4c(c3c(=O)o2)CC[N@H+](Cc2ccccc2)C4)cc1OC ZINC000013678188 562983730 /nfs/dbraw/zinc/98/37/30/562983730.db2.gz LPYHCNUDPSUTOZ-UHFFFAOYSA-N 1 2 477.586 4.461 1 0 JIAFLO COc1cccc2c1N(C1CC[NH+](CC(=O)Nc3ccc4c(c3)-c3ccccc3[C@H]4O)CC1)C(=O)OC2 ZINC000028113048 563056485 /nfs/dbraw/zinc/05/64/85/563056485.db2.gz GSYSQQBBWZNARS-MUUNZHRXSA-N 1 2 499.567 4.317 1 0 JIAFLO COc1cccc2c(C[C@@H](C)[NH2+]C[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c21 ZINC000028458328 563064259 /nfs/dbraw/zinc/06/42/59/563064259.db2.gz GGFAWZQZGYUXOY-IERDGZPVSA-N 1 2 485.631 4.293 1 0 JIAFLO O=c1c2ccc(-c3ccc(Cl)cc3)cc2cnn1-c1ccc(N2CC[C@H]([NH2+]N3CCCC3)C2)nc1 ZINC000036351523 563126885 /nfs/dbraw/zinc/12/68/85/563126885.db2.gz KCUDWRRMPLPHLB-QHCPKHFHSA-N 1 2 487.007 4.280 1 0 JIAFLO CCN1CC[C@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4c[nH+]c(C)c4)c(OC)c3)N=C21 ZINC000043203350 563168598 /nfs/dbraw/zinc/16/85/98/563168598.db2.gz XCRRUUOQYAEVSX-WCCCRJGXSA-N 1 2 459.525 4.334 1 0 JIAFLO C[C@H](O)CNc1nc(-n2ccnc2-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc[nH+]1 ZINC000049070998 563201348 /nfs/dbraw/zinc/20/13/48/563201348.db2.gz HYDNMENPXPRHIL-HNNXBMFYSA-N 1 2 463.929 4.419 1 0 JIAFLO CC(C)[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000049109344 563202108 /nfs/dbraw/zinc/20/21/08/563202108.db2.gz SNUPLNVBDRWTFT-UHFFFAOYSA-N 1 2 470.517 4.064 1 0 JIAFLO COc1ccc(Cl)c(C2=Cc3cnc(Nc4ccc([NH+](C)C)cc4)nc3N3CCC(=O)N23)c1 ZINC000053159756 563205156 /nfs/dbraw/zinc/20/51/56/563205156.db2.gz KHQYVHFVRUTOMY-UHFFFAOYSA-N 1 2 462.941 4.414 1 0 JIAFLO Cc1ccc(N2C(=O)[C@H](Cc3ccccc3)N=C2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)c1 ZINC000021538252 195312181 /nfs/dbraw/zinc/31/21/81/195312181.db2.gz FKSHSQYPGGHILC-VWLOTQADSA-N 1 2 496.611 4.164 1 0 JIAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1[C@@H]2O ZINC000013612818 562979677 /nfs/dbraw/zinc/97/96/77/562979677.db2.gz VOOWEWAZTQUSGI-MHZLTWQESA-N 1 2 469.541 4.308 1 0 JIAFLO O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000014959434 563008149 /nfs/dbraw/zinc/00/81/49/563008149.db2.gz NGRAPHDQXMLRBS-HOFKKMOUSA-N 1 2 463.597 4.241 1 0 JIAFLO Cc1ccc(C(=O)N2c3ccccc3[C@H]([NH+]3CCN(Cc4ccccc4)CC3)[C@@H](O)[C@@H]2C)cc1 ZINC000022934476 563018874 /nfs/dbraw/zinc/01/88/74/563018874.db2.gz HBPWGGOPZBOTJO-FAQZDJIUSA-N 1 2 455.602 4.264 1 0 JIAFLO O=S(=O)(N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@@H](CCc2ccccc2)C1)C(F)(F)F ZINC000025982414 563020955 /nfs/dbraw/zinc/02/09/55/563020955.db2.gz RTOXSJOYXMFDNR-FQEVSTJZSA-N 1 2 464.513 4.083 1 0 JIAFLO O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@@H](CCc2ccccc2)C1)C(F)(F)F ZINC000025982414 563020956 /nfs/dbraw/zinc/02/09/56/563020956.db2.gz RTOXSJOYXMFDNR-FQEVSTJZSA-N 1 2 464.513 4.083 1 0 JIAFLO CCN1CCN(CC[NH+]2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026667669 563033122 /nfs/dbraw/zinc/03/31/22/563033122.db2.gz SFPIUNVSVANBEJ-NOZRDPDXSA-N 1 2 471.020 4.431 1 0 JIAFLO CC[N@H+](Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccc2c(c1)OCO2 ZINC000026983395 563038659 /nfs/dbraw/zinc/03/86/59/563038659.db2.gz UTEKSPGIYDUAMB-UHFFFAOYSA-N 1 2 456.564 4.235 1 0 JIAFLO CC[N@@H+](Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccc2c(c1)OCO2 ZINC000026983395 563038660 /nfs/dbraw/zinc/03/86/60/563038660.db2.gz UTEKSPGIYDUAMB-UHFFFAOYSA-N 1 2 456.564 4.235 1 0 JIAFLO COc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC[NH+]1CCOCC1 ZINC000028527274 563068081 /nfs/dbraw/zinc/06/80/81/563068081.db2.gz YLNXGJBCWKMMCY-UHFFFAOYSA-N 1 2 466.365 4.160 1 0 JIAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(=O)[nH]ccc3NC[C@H](O)c3ccc(F)c(Cl)c3)[nH]c21 ZINC000028703570 563074948 /nfs/dbraw/zinc/07/49/48/563074948.db2.gz DJEARTUSVWKEAS-FQEVSTJZSA-N 1 2 478.915 4.350 1 0 JIAFLO O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc(=O)[nH]2)cc1 ZINC000028711319 563076422 /nfs/dbraw/zinc/07/64/22/563076422.db2.gz GTRAXVNCZVAHOO-OWOJBTEDSA-N 1 2 497.426 4.457 1 0 JIAFLO COCCNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc[nH+]1 ZINC000028951794 563087284 /nfs/dbraw/zinc/08/72/84/563087284.db2.gz KOTIZNKRVDGKNU-UHFFFAOYSA-N 1 2 456.449 4.326 1 0 JIAFLO CC(=O)c1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000029124679 563094423 /nfs/dbraw/zinc/09/44/23/563094423.db2.gz KAUUDRUUIIPQIU-IYBDPMFKSA-N 1 2 470.620 4.000 1 0 JIAFLO O=c1cc(-c2ccccc2)oc2cc(OC[C@H](O)C[NH+]3CCN(c4ccccc4)CC3)ccc12 ZINC000029559788 563106891 /nfs/dbraw/zinc/10/68/91/563106891.db2.gz QVEXQBOTVYBQEK-HSZRJFAPSA-N 1 2 456.542 4.022 1 0 JIAFLO C[C@@H]1Nc2[nH+]cnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382435 563128037 /nfs/dbraw/zinc/12/80/37/563128037.db2.gz PMFMEPFEVKMNIP-HNNXBMFYSA-N 1 2 464.367 4.149 3 0 JIAFLO O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)NC[C@H](C[NH+]1CCOCC1)O2 ZINC000038149710 563132221 /nfs/dbraw/zinc/13/22/21/563132221.db2.gz YIBPPXKCYWGKQV-LJQANCHMSA-N 1 2 495.004 4.273 1 0 JIAFLO CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(C[N@@H+]3CCNC(=O)C3)ccc2C1 ZINC000038149883 563132290 /nfs/dbraw/zinc/13/22/90/563132290.db2.gz ISKBVCXTQANZNE-MHZLTWQESA-N 1 2 471.576 4.054 1 0 JIAFLO CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(C[N@H+]3CCNC(=O)C3)ccc2C1 ZINC000038149883 563132291 /nfs/dbraw/zinc/13/22/91/563132291.db2.gz ISKBVCXTQANZNE-MHZLTWQESA-N 1 2 471.576 4.054 1 0 JIAFLO Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C[NH+]3CCC(C(F)(F)F)CC3)ns2)n1 ZINC000043201981 563168557 /nfs/dbraw/zinc/16/85/57/563168557.db2.gz KWZCYJXUMYBAAS-UHFFFAOYSA-N 1 2 462.505 4.402 1 0 JIAFLO O=S(=O)(c1ccccc1)[C@H](CCCn1cc[nH+]c1)c1ccc(I)cc1 ZINC000045298911 563185301 /nfs/dbraw/zinc/18/53/01/563185301.db2.gz BPBNAZVXTXMHNE-LJQANCHMSA-N 1 2 466.344 4.483 1 0 JIAFLO Cc1cc([C@H](OC[C@H](O)Cn2cc[nH+]c2)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049089382 563201912 /nfs/dbraw/zinc/20/19/12/563201912.db2.gz FYRJDJUGHLMESD-XMSQKQJNSA-N 1 2 453.340 4.064 1 0 JIAFLO CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1C ZINC000008829926 562955073 /nfs/dbraw/zinc/95/50/73/562955073.db2.gz YQJHDUPUMYIHBK-UHFFFAOYSA-N 1 2 460.578 4.083 3 0 JIAFLO COc1ccccc1[C@H]1C[N@H+](CC(=O)NC[C@@H]2OCCc3ccccc32)Cc2ccccc2O1 ZINC000012079003 562959074 /nfs/dbraw/zinc/95/90/74/562959074.db2.gz MOYAEWYIRCOJMT-RRPNLBNLSA-N 1 2 458.558 4.061 1 0 JIAFLO COc1ccccc1[C@H]1C[N@@H+](CC(=O)NC[C@@H]2OCCc3ccccc32)Cc2ccccc2O1 ZINC000012079003 562959076 /nfs/dbraw/zinc/95/90/76/562959076.db2.gz MOYAEWYIRCOJMT-RRPNLBNLSA-N 1 2 458.558 4.061 1 0 JIAFLO COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1Cl)CN(Cc1c[nH+]c(N)nc1N)C2 ZINC000013520520 562970832 /nfs/dbraw/zinc/97/08/32/562970832.db2.gz MIFNJMYYYNKTQX-QGZVFWFLSA-N 1 2 460.365 4.113 1 0 JIAFLO CC(C)(C)OC(=O)C[N@@H+](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000013740245 562986721 /nfs/dbraw/zinc/98/67/21/562986721.db2.gz VFLMRTWCQBLPON-BJKOFHAPSA-N 1 2 484.637 4.327 1 0 JIAFLO CC(C)(C)OC(=O)C[N@H+](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000013740245 562986723 /nfs/dbraw/zinc/98/67/23/562986723.db2.gz VFLMRTWCQBLPON-BJKOFHAPSA-N 1 2 484.637 4.327 1 0 JIAFLO CC(C)(C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1 ZINC000027995943 563054091 /nfs/dbraw/zinc/05/40/91/563054091.db2.gz XRPAYTMWNAUCMB-RUZDIDTESA-N 1 2 461.009 4.440 1 0 JIAFLO CC(C)(C(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1 ZINC000027995948 563054197 /nfs/dbraw/zinc/05/41/97/563054197.db2.gz XRPAYTMWNAUCMB-VWLOTQADSA-N 1 2 461.009 4.440 1 0 JIAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(=O)[nH]ccc3NC[C@@H](O)c3ccc(F)c(Cl)c3)[nH]c21 ZINC000028703568 563074984 /nfs/dbraw/zinc/07/49/84/563074984.db2.gz DJEARTUSVWKEAS-HXUWFJFHSA-N 1 2 478.915 4.350 1 0 JIAFLO CSc1ccc(C2=C(c3ccc(OCC[NH+]4CCOCC4)cc3)C(=O)N3CCC[C@@H]3C2)cc1 ZINC000029408745 563103024 /nfs/dbraw/zinc/10/30/24/563103024.db2.gz VRTMNLMRGAATJJ-JOCHJYFZSA-N 1 2 464.631 4.425 1 0 JIAFLO COc1ccc(CN2C(=O)[C@H](CC(C)C)Nc3[nH+]cnc(N4CCN(c5ccccc5)CC4)c32)cc1 ZINC000036382413 563128075 /nfs/dbraw/zinc/12/80/75/563128075.db2.gz MOYMCIDYJOTZKY-DEOSSOPVSA-N 1 2 486.620 4.185 3 0 JIAFLO CCCCCCSc1ccc([C@H]2[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC ZINC000036386460 563128639 /nfs/dbraw/zinc/12/86/39/563128639.db2.gz DSZBUXGLZRSJIB-PIXQIBFHSA-N 1 2 490.666 4.201 3 0 JIAFLO COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC[NH+]1CCOCC1 ZINC000040566121 563145727 /nfs/dbraw/zinc/14/57/27/563145727.db2.gz PBEBNQYLOCTQOU-UHFFFAOYSA-N 1 2 463.361 4.143 1 0 JIAFLO Cc1[nH+]cc(-c2nc(Nc3ccc(N4CCC[C@H]4C(=O)N(C)C)cc3)ncc2F)n1C(C)C ZINC000040916593 563155742 /nfs/dbraw/zinc/15/57/42/563155742.db2.gz QJQJQFTXPSNLML-FQEVSTJZSA-N 1 2 451.550 4.169 1 0 JIAFLO Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCC[NH+]1CCOCC1 ZINC000045255527 563182617 /nfs/dbraw/zinc/18/26/17/563182617.db2.gz IVUAZUZYKYHRJS-UHFFFAOYSA-N 1 2 491.926 4.374 1 0 JIAFLO COCCN1C(=S)N=NC1c1c[nH+]c2c(cccc2C(F)(F)F)c1N1C[C@@H](C)O[C@@H](C)C1 ZINC000045259700 563183021 /nfs/dbraw/zinc/18/30/21/563183021.db2.gz ZQFGBSVVECFWRT-BETUJISGSA-N 1 2 467.517 4.061 1 0 JIAFLO Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCC[NH+]1CCOCC1 ZINC000045298884 563185188 /nfs/dbraw/zinc/18/51/88/563185188.db2.gz GRPRWWMTSFYUBX-UHFFFAOYSA-N 1 2 491.926 4.374 1 0 JIAFLO Cc1ccc(N2CC[NH+](C[C@H](O)COc3cccc4c3C(=O)[C@H](Cc3ccccc3)C4)CC2)c(C)c1 ZINC000053151242 563205087 /nfs/dbraw/zinc/20/50/87/563205087.db2.gz GRSVKUQNILOHQT-SXOMAYOGSA-N 1 2 484.640 4.463 1 0 JIAFLO CN1CCC=C(c2nsnc2OCCCCCCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000013471091 562965515 /nfs/dbraw/zinc/96/55/15/562965515.db2.gz IHAWAEVTUBFODD-UHFFFAOYSA-N 1 2 490.699 4.236 1 0 JIAFLO CN1CCC=C(c2nsnc2OCCCCCCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000013471091 562965517 /nfs/dbraw/zinc/96/55/17/562965517.db2.gz IHAWAEVTUBFODD-UHFFFAOYSA-N 1 2 490.699 4.236 1 0 JIAFLO O=C1CC2(CCCC2)CC(=O)N1CC[NH+]1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1 ZINC000013560130 562975263 /nfs/dbraw/zinc/97/52/63/562975263.db2.gz HCBPQZXZGZQZNT-UHFFFAOYSA-N 1 2 457.924 4.190 1 0 JIAFLO CC[NH+](CC)CCn1ccc2cc(NS(=O)(=O)c3c(Cl)nc4sccn43)ccc21 ZINC000013611680 562979452 /nfs/dbraw/zinc/97/94/52/562979452.db2.gz PYXYXDOAMGMGFK-UHFFFAOYSA-N 1 2 452.005 4.147 1 0 JIAFLO O=c1nc2ccccc2c2[nH]c(C[NH+]3CCN(c4ccccc4Cl)CC3)c(Br)n21 ZINC000013780717 562991902 /nfs/dbraw/zinc/99/19/02/562991902.db2.gz FQUHELZXRZXLAM-UHFFFAOYSA-N 1 2 472.774 4.326 1 0 JIAFLO CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CC[N@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1 ZINC000013859895 563001799 /nfs/dbraw/zinc/00/17/99/563001799.db2.gz BTXYSVCTMDAUJN-QHCPKHFHSA-N 1 2 484.662 4.399 1 0 JIAFLO CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CC[N@@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1 ZINC000013859895 563001801 /nfs/dbraw/zinc/00/18/01/563001801.db2.gz BTXYSVCTMDAUJN-QHCPKHFHSA-N 1 2 484.662 4.399 1 0 JIAFLO COc1cccc(-n2c(=O)n(C)c3ccc([C@@](O)(c4c[nH+]cn4C)c4ccc(Cl)cc4)cc32)c1 ZINC000014955648 563007433 /nfs/dbraw/zinc/00/74/33/563007433.db2.gz JLXNKRBNOATJIM-AREMUKBSSA-N 1 2 474.948 4.009 1 0 JIAFLO CCN1CCN(CC[NH+]2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026667662 563033140 /nfs/dbraw/zinc/03/31/40/563033140.db2.gz SFPIUNVSVANBEJ-ZCYQVOJMSA-N 1 2 471.020 4.431 1 0 JIAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028523848 563066995 /nfs/dbraw/zinc/06/69/95/563066995.db2.gz WASNZPFVELUKFM-FQEVSTJZSA-N 1 2 460.925 4.211 1 0 JIAFLO COc1ccc(N2CCN(c3ccc(C)c(C(F)(F)F)c3)C2=O)cc1OCC[NH+]1CCOCC1 ZINC000028528151 563068195 /nfs/dbraw/zinc/06/81/95/563068195.db2.gz UKQLIKOYYKABPU-UHFFFAOYSA-N 1 2 479.499 4.180 1 0 JIAFLO O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000028565098 563069318 /nfs/dbraw/zinc/06/93/18/563069318.db2.gz XRHMVCVKZQLVNP-UHFFFAOYSA-N 1 2 484.387 4.226 1 0 JIAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000038455312 563134558 /nfs/dbraw/zinc/13/45/58/563134558.db2.gz FYSUZYYFUUADES-XMMPIXPASA-N 1 2 490.600 4.179 1 0 JIAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000038455312 563134559 /nfs/dbraw/zinc/13/45/59/563134559.db2.gz FYSUZYYFUUADES-XMMPIXPASA-N 1 2 490.600 4.179 1 0 JIAFLO O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2[nH]c(N3CCOCC3)[nH+]c2c1 ZINC000040767522 563148507 /nfs/dbraw/zinc/14/85/07/563148507.db2.gz LKCIPZGUUMUXSA-UHFFFAOYSA-N 1 2 463.950 4.481 1 0 JIAFLO CS(=O)(=O)c1ccc(Nc2[nH+]c3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1 ZINC000043122289 563167626 /nfs/dbraw/zinc/16/76/26/563167626.db2.gz PKOKKGWFSDPGGQ-UHFFFAOYSA-N 1 2 488.491 4.349 1 0 JIAFLO CCCCN(C)c1nc(NCCc2c[nH]c3ncccc23)[nH+]c(NCCc2ccccc2OC)n1 ZINC000043193845 563168246 /nfs/dbraw/zinc/16/82/46/563168246.db2.gz VQXIMOSNRRZCHV-UHFFFAOYSA-N 1 2 474.613 4.302 1 0 JIAFLO CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NCCc2c[nH]c3ncccc23)[nH+]1 ZINC000043193845 563168247 /nfs/dbraw/zinc/16/82/47/563168247.db2.gz VQXIMOSNRRZCHV-UHFFFAOYSA-N 1 2 474.613 4.302 1 0 JIAFLO CCCCN(C)c1nc(NCCc2c[nH]c3ncccc23)nc(NCCc2ccccc2OC)[nH+]1 ZINC000043193845 563168248 /nfs/dbraw/zinc/16/82/48/563168248.db2.gz VQXIMOSNRRZCHV-UHFFFAOYSA-N 1 2 474.613 4.302 1 0 JIAFLO CCOC(=O)C1=C(C)NC(Cn2cc[nH+]c2)=C(C(=O)OCC)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000045201059 563177933 /nfs/dbraw/zinc/17/79/33/563177933.db2.gz DSADDJXHWGQRFP-JOCHJYFZSA-N 1 2 451.567 4.222 1 0 JIAFLO COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c32)C[N@@H+]1Cc1cccc2ccccc21 ZINC000055358766 563206033 /nfs/dbraw/zinc/20/60/33/563206033.db2.gz VYKAOTBPRHCKFO-BWKNWUBXSA-N 1 2 455.558 4.484 1 0 JIAFLO COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c32)C[N@H+]1Cc1cccc2ccccc21 ZINC000055358766 563206034 /nfs/dbraw/zinc/20/60/34/563206034.db2.gz VYKAOTBPRHCKFO-BWKNWUBXSA-N 1 2 455.558 4.484 1 0 JIAFLO CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccccc1 ZINC000253731843 581100655 /nfs/dbraw/zinc/10/06/55/581100655.db2.gz BWBARWMGJYTEDQ-AREMUKBSSA-N 1 2 472.614 4.470 1 0 JIAFLO CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1 ZINC000253731843 581100656 /nfs/dbraw/zinc/10/06/56/581100656.db2.gz BWBARWMGJYTEDQ-AREMUKBSSA-N 1 2 472.614 4.470 1 0 JIAFLO C/C=C(\C)C(=O)O[C@]1(C)CC=C[C@@H](c2cc[nH+]c(N)c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594674 291518381 /nfs/dbraw/zinc/51/83/81/291518381.db2.gz VCXBIRSWSYARKD-HVMBEFKWSA-N 1 2 458.514 4.456 1 0 biogenic,in-vitro JIAFLO CCOc1ccccc1C(=O)Nc1ccc2[nH+]c(N3CCN(c4ncccn4)CC3)cc(C)c2c1 ZINC000003650131 562927640 /nfs/dbraw/zinc/92/76/40/562927640.db2.gz WBHGJDQRKHKADC-UHFFFAOYSA-N 1 2 468.561 4.311 3 0 JIAFLO COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000004757210 562933648 /nfs/dbraw/zinc/93/36/48/562933648.db2.gz UDHIIIBRTDAAHQ-SHQCIBLASA-N 1 2 488.563 4.062 3 0 JIAFLO O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1 ZINC000013608844 562979181 /nfs/dbraw/zinc/97/91/81/562979181.db2.gz FTSARFSCILVQEK-ONEGZZNKSA-N 1 2 456.377 4.045 1 0 JIAFLO Cc1nc2cnccc2n1C1CC[NH+](CC(=O)c2cn(C(=O)N(C)C)c3cccc(C)c23)CC1 ZINC000013776704 562990976 /nfs/dbraw/zinc/99/09/76/562990976.db2.gz JPNOFTWFUNXWBC-UHFFFAOYSA-N 1 2 458.566 4.052 1 0 JIAFLO O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000014959442 563008120 /nfs/dbraw/zinc/00/81/20/563008120.db2.gz NGRAPHDQXMLRBS-KCWPFWIISA-N 1 2 463.597 4.241 1 0 JIAFLO CC(C)N1CCN(CC[NH+]2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026295887 563025990 /nfs/dbraw/zinc/02/59/90/563025990.db2.gz SWWJOJRZBIXCNX-RSXGOPAZSA-N 1 2 468.592 4.305 1 0 JIAFLO O=C1NCCCN1CC[NH+]1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026661609 563032807 /nfs/dbraw/zinc/03/28/07/563032807.db2.gz HSNXEFAUYFXJAP-UPVQGACJSA-N 1 2 456.993 4.089 1 0 JIAFLO COc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1 ZINC000028604366 563071546 /nfs/dbraw/zinc/07/15/46/563071546.db2.gz SBMCCHBYCKTJRR-RUZDIDTESA-N 1 2 488.628 4.381 1 0 JIAFLO CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(-n5cc[nH+]c5)c4)ccc3C)c2c1C ZINC000029049150 563092751 /nfs/dbraw/zinc/09/27/51/563092751.db2.gz WYNNXHJPDJLRHD-UHFFFAOYSA-N 1 2 494.559 4.277 1 0 JIAFLO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N[C@H]1CCc2ccccc2[C@H]1Cc1cccnc1 ZINC000029399964 563102529 /nfs/dbraw/zinc/10/25/29/563102529.db2.gz ZKNCAYYYRHDGGY-FTJBHMTQSA-N 1 2 495.627 4.231 1 0 JIAFLO CC[C@@H]1Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000036382401 563128065 /nfs/dbraw/zinc/12/80/65/563128065.db2.gz QKDQEVBOYLUZKM-NRFANRHFSA-N 1 2 462.985 4.194 3 0 JIAFLO CCCCCCSc1ccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000036386452 563128670 /nfs/dbraw/zinc/12/86/70/563128670.db2.gz SXMZTICTGDNPDF-CBUXHAPBSA-N 1 2 494.657 4.389 3 0 JIAFLO CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)c(OC)c3)[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O ZINC000036386434 563128694 /nfs/dbraw/zinc/12/86/94/563128694.db2.gz WYPSPHUHPDIWRP-DVAKJLRASA-N 1 2 499.007 4.239 3 0 JIAFLO COc1cc2c(cc1OC)[C@@H](Cc1ccc(F)c(F)c1)[N@H+](CC(=O)NCc1ccccc1)CC2 ZINC000038250351 563133566 /nfs/dbraw/zinc/13/35/66/563133566.db2.gz QUECDYISVISNQP-XMMPIXPASA-N 1 2 466.528 4.440 1 0 JIAFLO COc1cc2c(cc1OC)[C@@H](Cc1ccc(F)c(F)c1)[N@@H+](CC(=O)NCc1ccccc1)CC2 ZINC000038250351 563133567 /nfs/dbraw/zinc/13/35/67/563133567.db2.gz QUECDYISVISNQP-XMMPIXPASA-N 1 2 466.528 4.440 1 0 JIAFLO Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C[N@H+](C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000039015241 563136094 /nfs/dbraw/zinc/13/60/94/563136094.db2.gz PUZNPKYWTAXHCD-AMGIVPHBSA-N 1 2 498.645 4.306 1 0 JIAFLO Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C[N@@H+](C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000039015241 563136095 /nfs/dbraw/zinc/13/60/95/563136095.db2.gz PUZNPKYWTAXHCD-AMGIVPHBSA-N 1 2 498.645 4.306 1 0 JIAFLO COc1ccc(CCN(C[C@@H](O)COc2ccc3c(c2)CCC[NH2+]3)C(=O)OC(C)(C)C)cc1OC ZINC000040846556 563149289 /nfs/dbraw/zinc/14/92/89/563149289.db2.gz OEWNDQIJTAOSSM-OAQYLSRUSA-N 1 2 486.609 4.281 1 0 JIAFLO CCNC(=O)N1CC[NH+](CCN(C/C=C/c2ccccc2OC)C(=O)C[C@@H](C)CC(C)(C)C)CC1 ZINC000045301862 563185868 /nfs/dbraw/zinc/18/58/68/563185868.db2.gz ZMPVLIFMSZWZNX-JBOJMBJVSA-N 1 2 486.701 4.347 1 0 JIAFLO O=C(C[NH+]1CCN(c2nnc(Cc3ccncc3)c3ccccc32)CC1)Nc1ccc(F)c(Cl)c1 ZINC000058602588 563208380 /nfs/dbraw/zinc/20/83/80/563208380.db2.gz YJJUUCHZSUWFQZ-UHFFFAOYSA-N 1 2 490.970 4.169 1 0 JIAFLO O=C(C[NH+]1CCN(c2nnc(Cc3ccccc3)c3ccccc32)CC1)Nc1cccc(F)c1 ZINC000058603519 563208423 /nfs/dbraw/zinc/20/84/23/563208423.db2.gz MYWBIOJEOLWSMX-UHFFFAOYSA-N 1 2 455.537 4.120 1 0 JIAFLO Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911787 562926060 /nfs/dbraw/zinc/92/60/60/562926060.db2.gz VMIYMJWDERPYJY-UHFFFAOYSA-N 1 2 462.554 4.421 3 0 JIAFLO Cc1ccccc1N1CC[NH+](C[C@H](O)COc2ccccc2C(=O)CCc2ccccc2)CC1 ZINC000013529313 562972047 /nfs/dbraw/zinc/97/20/47/562972047.db2.gz LEJULLXRCKWRTM-VWLOTQADSA-N 1 2 458.602 4.372 1 0 JIAFLO Cn1c[nH+]cc1-c1ccc(N2Cc3c([nH]c4ccccc4c3=O)[C@@H]2c2ccc3c(c2)CCO3)nc1 ZINC000013612998 562979699 /nfs/dbraw/zinc/97/96/99/562979699.db2.gz LZIMQRPTGQTCJP-MHZLTWQESA-N 1 2 461.525 4.368 1 0 JIAFLO CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCN(c3cccc[nH+]3)CC1)c1cc(Cl)ccc1-2 ZINC000013796107 562993145 /nfs/dbraw/zinc/99/31/45/562993145.db2.gz QPXJTSJDDYOPOR-UHFFFAOYSA-N 1 2 494.983 4.138 1 0 JIAFLO C[N@H+](CCCN1C(=O)CS[C@H]1c1cc(Cl)c(O)c(Cl)c1)CCOc1ccc2c(c1)OCO2 ZINC000013799759 562993788 /nfs/dbraw/zinc/99/37/88/562993788.db2.gz NIDBQJCROFLCRC-QFIPXVFZSA-N 1 2 499.416 4.403 1 0 JIAFLO C[N@@H+](CCCN1C(=O)CS[C@H]1c1cc(Cl)c(O)c(Cl)c1)CCOc1ccc2c(c1)OCO2 ZINC000013799759 562993789 /nfs/dbraw/zinc/99/37/89/562993789.db2.gz NIDBQJCROFLCRC-QFIPXVFZSA-N 1 2 499.416 4.403 1 0 JIAFLO Cc1[nH]c2c(cccc2C(=O)N2CCC[C@@H](c3nc(SCC[NH+]4CCOCC4)ncc3C)C2)c1C ZINC000020998348 563016548 /nfs/dbraw/zinc/01/65/48/563016548.db2.gz DQVZJHWWONCGRS-OAQYLSRUSA-N 1 2 493.677 4.327 1 0 JIAFLO O=C1NCCCN1CC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940842 563019666 /nfs/dbraw/zinc/01/96/66/563019666.db2.gz HSNXEFAUYFXJAP-VWNXMTODSA-N 1 2 456.993 4.089 1 0 JIAFLO Fc1ccc([C@H]2C[C@@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026379135 563026500 /nfs/dbraw/zinc/02/65/00/563026500.db2.gz ORMXDSNFIZOXNW-ISKFKSNPSA-N 1 2 456.606 4.151 1 0 JIAFLO Fc1ccc([C@@H]2C[C@@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026379132 563026514 /nfs/dbraw/zinc/02/65/14/563026514.db2.gz ORMXDSNFIZOXNW-LADGPHEKSA-N 1 2 456.606 4.151 1 0 JIAFLO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N[C@H]1CCc2ccccc2[C@@H]1Cc1cccnc1 ZINC000029399957 563102532 /nfs/dbraw/zinc/10/25/32/563102532.db2.gz ZKNCAYYYRHDGGY-UIOOFZCWSA-N 1 2 495.627 4.231 1 0 JIAFLO CN1CC[NH+](Cc2cnc3c(cccc3CNC(=O)c3ccc(-c4ccc(F)cc4)nc3)c2)CC1 ZINC000036351719 563126973 /nfs/dbraw/zinc/12/69/73/563126973.db2.gz OZBLVPSPFSBDPL-UHFFFAOYSA-N 1 2 469.564 4.113 1 0 JIAFLO Cc1cc(C)cc(Sc2c(I)c(=O)[nH]c(C)c2Cn2cc[nH+]c2)c1 ZINC000038562765 563135042 /nfs/dbraw/zinc/13/50/42/563135042.db2.gz SGONWZOUQCUXQN-UHFFFAOYSA-N 1 2 451.333 4.301 1 0 JIAFLO CC(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2ccccc2)CCCC[C@@H](/C=C/S(=O)(=O)c2ccccc2)NC1=O ZINC000040845982 563149184 /nfs/dbraw/zinc/14/91/84/563149184.db2.gz BXFYVUPNIFSZIL-IRPOOZCJSA-N 1 2 497.661 4.044 1 0 JIAFLO CCN(c1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc2c(c1)c1c[nH+]ccc1n2CC ZINC000040875409 563152230 /nfs/dbraw/zinc/15/22/30/563152230.db2.gz JNSWKNBVFYFOAN-UHFFFAOYSA-N 1 2 469.563 4.450 1 0 JIAFLO CCNC(=O)N1CC[NH+](CCN(C/C=C/c2ccccc2OC)C(=O)C[C@H](C)CC(C)(C)C)CC1 ZINC000045301864 563186035 /nfs/dbraw/zinc/18/60/35/563186035.db2.gz ZMPVLIFMSZWZNX-XDQZKXAQSA-N 1 2 486.701 4.347 1 0 JIAFLO O=C(Nc1ccc(C2CCCCC2)cc1)Nc1cccc(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000049089014 563201750 /nfs/dbraw/zinc/20/17/50/563201750.db2.gz HENMDFWHGLFMNF-UHFFFAOYSA-N 1 2 450.583 4.440 1 0 JIAFLO Cc1cc([C@@H](OC[C@@H](O)Cn2cc[nH+]c2)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049089385 563201872 /nfs/dbraw/zinc/20/18/72/563201872.db2.gz FYRJDJUGHLMESD-AVRDEDQJSA-N 1 2 453.340 4.064 1 0 JIAFLO c1n[nH]cc1-c1cc2sc([C@H]3COc4ccccc4C3)nc2c(OCC[NH+]2CCOCC2)c1 ZINC000049109593 563202139 /nfs/dbraw/zinc/20/21/39/563202139.db2.gz BPGCQVBRATWPPS-LJQANCHMSA-N 1 2 462.575 4.116 1 0 JIAFLO COc1ccc(CCN2CNC(SCc3ccc(Br)cc3)=[NH+]C2)cc1OC ZINC000058538243 563207026 /nfs/dbraw/zinc/20/70/26/563207026.db2.gz LYWIWZFXPFOTAO-UHFFFAOYSA-N 1 2 450.402 4.118 1 0 JIAFLO CCN1CC[C@@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4c[nH+]c(C)c4)c(OC)c3)N=C21 ZINC000058584055 563207997 /nfs/dbraw/zinc/20/79/97/563207997.db2.gz XCRRUUOQYAEVSX-YRUATGHUSA-N 1 2 459.525 4.334 1 0 JIAFLO COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000004757212 562933634 /nfs/dbraw/zinc/93/36/34/562933634.db2.gz UDHIIIBRTDAAHQ-RPLLCQBOSA-N 1 2 488.563 4.062 3 0 JIAFLO CNC(=O)C[N@@H+]1CCC(C(C)(C)O)=C(c2c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc2O)C1 ZINC000013455753 562965127 /nfs/dbraw/zinc/96/51/27/562965127.db2.gz BRBLCPVLTMTIQM-GOSISDBHSA-N 1 2 484.612 4.340 1 0 JIAFLO CNC(=O)C[N@H+]1CCC(C(C)(C)O)=C(c2c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc2O)C1 ZINC000013455753 562965128 /nfs/dbraw/zinc/96/51/28/562965128.db2.gz BRBLCPVLTMTIQM-GOSISDBHSA-N 1 2 484.612 4.340 1 0 JIAFLO CS(=O)(=O)c1ccc(COc2ccc(-c3c(N)nc(N)[nH+]c3COCc3ccccc3)cc2)cc1 ZINC000013686039 562984438 /nfs/dbraw/zinc/98/44/38/562984438.db2.gz KFLKTGXRCNNVMN-UHFFFAOYSA-N 1 2 490.585 4.007 1 0 JIAFLO Cc1c2c(c(C)c(O)c1C)[C@@H](C[N@H+](C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000013912052 563004570 /nfs/dbraw/zinc/00/45/70/563004570.db2.gz ICIVVTHCJYUIFR-NHCUHLMSSA-N 1 2 498.645 4.477 1 0 JIAFLO Cc1c2c(c(C)c(O)c1C)[C@@H](C[N@@H+](C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000013912052 563004572 /nfs/dbraw/zinc/00/45/72/563004572.db2.gz ICIVVTHCJYUIFR-NHCUHLMSSA-N 1 2 498.645 4.477 1 0 JIAFLO CC(C)Oc1cc(OCC[NH+]2CCOCC2)cc2ncnc(Nc3c4c(ccc3Cl)OCO4)c21 ZINC000014949463 563007003 /nfs/dbraw/zinc/00/70/03/563007003.db2.gz BCHOPQZXYFIQMM-UHFFFAOYSA-N 1 2 486.956 4.254 1 0 JIAFLO O=S(=O)(N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@H](CCc2ccccc2)C1)C(F)(F)F ZINC000025982406 563020893 /nfs/dbraw/zinc/02/08/93/563020893.db2.gz RTOXSJOYXMFDNR-HXUWFJFHSA-N 1 2 464.513 4.083 1 0 JIAFLO O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@H](CCc2ccccc2)C1)C(F)(F)F ZINC000025982406 563020895 /nfs/dbraw/zinc/02/08/95/563020895.db2.gz RTOXSJOYXMFDNR-HXUWFJFHSA-N 1 2 464.513 4.083 1 0 JIAFLO C[C@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)NC(N)=O)CC1 ZINC000026666945 563033028 /nfs/dbraw/zinc/03/30/28/563033028.db2.gz IZFWMRJXELVSOY-QGZVFWFLSA-N 1 2 495.595 4.483 1 0 JIAFLO C[C@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)NC(N)=O)CC1 ZINC000026666945 563033029 /nfs/dbraw/zinc/03/30/29/563033029.db2.gz IZFWMRJXELVSOY-QGZVFWFLSA-N 1 2 495.595 4.483 1 0 JIAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+]([C@@H](C)c2ccc(Cl)cc2)CCO1 ZINC000027712122 563049846 /nfs/dbraw/zinc/04/98/46/563049846.db2.gz OZAYWKZPGNMCFA-WMLDXEAASA-N 1 2 452.382 4.166 1 0 JIAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+]([C@@H](C)c2ccc(Cl)cc2)CCO1 ZINC000027712122 563049848 /nfs/dbraw/zinc/04/98/48/563049848.db2.gz OZAYWKZPGNMCFA-WMLDXEAASA-N 1 2 452.382 4.166 1 0 JIAFLO CC(C)(C(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027994195 563054103 /nfs/dbraw/zinc/05/41/03/563054103.db2.gz OKFJSVIAKGACRZ-VWLOTQADSA-N 1 2 461.009 4.440 1 0 JIAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(N[C@H](CO)Cc4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028893793 563085487 /nfs/dbraw/zinc/08/54/87/563085487.db2.gz QZBMIUISTXROQE-SFHVURJKSA-N 1 2 474.952 4.081 1 0 JIAFLO CN(CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(Cl)cc2)C1=N)C(=O)C1CCCCC1 ZINC000029125595 563094797 /nfs/dbraw/zinc/09/47/97/563094797.db2.gz KKIDZODAZXAOHL-UHFFFAOYSA-N 1 2 452.986 4.497 1 0 JIAFLO CN(CCN1c2ccccc2[N@H+](CC(=O)c2ccc(Cl)cc2)C1=N)C(=O)C1CCCCC1 ZINC000029125595 563094799 /nfs/dbraw/zinc/09/47/99/563094799.db2.gz KKIDZODAZXAOHL-UHFFFAOYSA-N 1 2 452.986 4.497 1 0 JIAFLO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N[C@@H]1CCc2ccccc2[C@H]1Cc1cccnc1 ZINC000029399961 563102492 /nfs/dbraw/zinc/10/24/92/563102492.db2.gz ZKNCAYYYRHDGGY-CLJLJLNGSA-N 1 2 495.627 4.231 1 0 JIAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1 ZINC000034986352 563117871 /nfs/dbraw/zinc/11/78/71/563117871.db2.gz GGJZKBOTGABDOQ-FQEVSTJZSA-N 1 2 484.629 4.208 1 0 JIAFLO COc1cc2nc(N3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040425371 563143188 /nfs/dbraw/zinc/14/31/88/563143188.db2.gz VQVJOORGRHBCAX-FQEVSTJZSA-N 1 2 497.684 4.455 1 0 JIAFLO COc1cc2nc(N3CCC([N@H+]4CCC[C@H](CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040425371 563143189 /nfs/dbraw/zinc/14/31/89/563143189.db2.gz VQVJOORGRHBCAX-FQEVSTJZSA-N 1 2 497.684 4.455 1 0 JIAFLO O=S(=O)(c1cccs1)N(CCN(Cc1c[nH+]c[nH]1)c1ccccc1)Cc1ccccc1 ZINC000040764399 563148356 /nfs/dbraw/zinc/14/83/56/563148356.db2.gz JSHUVYGGCOFUNZ-UHFFFAOYSA-N 1 2 452.605 4.369 1 0 JIAFLO O=S(=O)(c1cccs1)N(CCN(Cc1c[nH]c[nH+]1)c1ccccc1)Cc1ccccc1 ZINC000040764399 563148357 /nfs/dbraw/zinc/14/83/57/563148357.db2.gz JSHUVYGGCOFUNZ-UHFFFAOYSA-N 1 2 452.605 4.369 1 0 JIAFLO COCCN1C(=S)N=NC1c1c[nH+]c2c(cccc2C(F)(F)F)c1N1C[C@H](C)O[C@@H](C)C1 ZINC000045259703 563183052 /nfs/dbraw/zinc/18/30/52/563183052.db2.gz ZQFGBSVVECFWRT-STQMWFEESA-N 1 2 467.517 4.061 1 0 JIAFLO O=C(/C=C\C(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NC1CCCCC1 ZINC000045347172 563191358 /nfs/dbraw/zinc/19/13/58/563191358.db2.gz CXHMWELTMKFJOA-PFONDFGASA-N 1 2 467.560 4.204 1 0 JIAFLO O[C@@H](COc1cccc2ncccc21)C[NH+]1CCN([C@@H](c2cccs2)c2ccccc2)CC1 ZINC000022934362 563018845 /nfs/dbraw/zinc/01/88/45/563018845.db2.gz MKUYHJWPFUGRPG-AJTFRIOCSA-N 1 2 459.615 4.443 1 0 JIAFLO C[N@H+]1CC=C(c2c(=O)cc(O)c3c(O)cc(-c4ccccc4I)oc2-3)CC1 ZINC000025989404 563021182 /nfs/dbraw/zinc/02/11/82/563021182.db2.gz BJFLDGVBPZVUQD-UHFFFAOYSA-N 1 2 475.282 4.195 1 0 JIAFLO C[N@@H+]1CC=C(c2c(=O)cc(O)c3c(O)cc(-c4ccccc4I)oc2-3)CC1 ZINC000025989404 563021183 /nfs/dbraw/zinc/02/11/83/563021183.db2.gz BJFLDGVBPZVUQD-UHFFFAOYSA-N 1 2 475.282 4.195 1 0 JIAFLO CC(C)N1CCN(CC[NH+]2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026295871 563026005 /nfs/dbraw/zinc/02/60/05/563026005.db2.gz SWWJOJRZBIXCNX-AZGAKELHSA-N 1 2 468.592 4.305 1 0 JIAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+]([C@@H](C)c2ccc(Cl)cc2)CCO1 ZINC000027712127 563049813 /nfs/dbraw/zinc/04/98/13/563049813.db2.gz OZAYWKZPGNMCFA-YOEHRIQHSA-N 1 2 452.382 4.166 1 0 JIAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@H+]([C@@H](C)c2ccc(Cl)cc2)CCO1 ZINC000027712127 563049814 /nfs/dbraw/zinc/04/98/14/563049814.db2.gz OZAYWKZPGNMCFA-YOEHRIQHSA-N 1 2 452.382 4.166 1 0 JIAFLO CN(C)c1ccc(C(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000028007194 563054542 /nfs/dbraw/zinc/05/45/42/563054542.db2.gz KDGHBPCXHBCMPB-AREMUKBSSA-N 1 2 461.009 4.447 1 0 JIAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3ccc(F)cc32)CC1)Nc1ccc2c(c1)-c1ccccc1[C@@H]2O ZINC000028115887 563056591 /nfs/dbraw/zinc/05/65/91/563056591.db2.gz LXBHBVQRDUGJIK-MHZLTWQESA-N 1 2 487.531 4.448 1 0 JIAFLO COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C[NH+](C)C)cc2)cc(OC)c1 ZINC000034874609 563117190 /nfs/dbraw/zinc/11/71/90/563117190.db2.gz HLAUOPORXZBGKY-UHFFFAOYSA-N 1 2 493.589 4.253 1 0 JIAFLO COc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)s2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000035984975 563121689 /nfs/dbraw/zinc/12/16/89/563121689.db2.gz ADEUJLRFCPZMMU-CALCHBBNSA-N 1 2 457.621 4.411 1 0 JIAFLO Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCC[NH+]4CCOCC4)c4[nH]nc(N)c43)cc2)c1 ZINC000036176973 563123341 /nfs/dbraw/zinc/12/33/41/563123341.db2.gz GRFMNFFXDFTYNV-UHFFFAOYSA-N 1 2 486.576 4.476 1 0 JIAFLO Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCC[NH+]4CCOCC4)c4n[nH]c(N)c43)cc2)c1 ZINC000036176973 563123343 /nfs/dbraw/zinc/12/33/43/563123343.db2.gz GRFMNFFXDFTYNV-UHFFFAOYSA-N 1 2 486.576 4.476 1 0 JIAFLO OC[C@H](O)CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NCc3ccccc3)c2)[nH]1 ZINC000040872862 563151656 /nfs/dbraw/zinc/15/16/56/563151656.db2.gz MQAFJZMWVVZNFD-FQEVSTJZSA-N 1 2 450.539 4.335 1 0 JIAFLO COCCN1C(=S)N=NC1c1c[nH+]c2c(cccc2C(F)(F)F)c1N1C[C@@H](C)O[C@H](C)C1 ZINC000045259706 563183109 /nfs/dbraw/zinc/18/31/09/563183109.db2.gz ZQFGBSVVECFWRT-CHWSQXEVSA-N 1 2 467.517 4.061 1 0 JIAFLO O=C(Nc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)Nc1ccc(C2CCCCC2)cc1 ZINC000049068312 563200937 /nfs/dbraw/zinc/20/09/37/563200937.db2.gz AIBFKGJQNVIDQO-UHFFFAOYSA-N 1 2 450.583 4.440 1 0 JIAFLO COc1ccc(CCC(=O)c2ccccc2OC[C@H](O)C[NH+]2CCN(c3ccccc3C)CC2)cc1 ZINC000052971952 563204907 /nfs/dbraw/zinc/20/49/07/563204907.db2.gz VCPQHBLOQNAZDS-RUZDIDTESA-N 1 2 488.628 4.381 1 0 JIAFLO Cc1c(C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C ZINC000058563777 563207372 /nfs/dbraw/zinc/20/73/72/563207372.db2.gz MHODSJGTIAUSAM-UHFFFAOYSA-N 1 2 451.442 4.490 1 0 JIAFLO Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(Cc3c[nH+]c[nH]3)C2=O)c1 ZINC000000598349 562918394 /nfs/dbraw/zinc/91/83/94/562918394.db2.gz SYNRPHGHCPARDX-VWLOTQADSA-N 1 2 464.529 4.250 1 0 JIAFLO Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(Cc3c[nH]c[nH+]3)C2=O)c1 ZINC000000598349 562918396 /nfs/dbraw/zinc/91/83/96/562918396.db2.gz SYNRPHGHCPARDX-VWLOTQADSA-N 1 2 464.529 4.250 1 0 JIAFLO O=S(=O)(Nc1ccc2c(ccn2CC[NH+]2CCCCC2)c1)c1c(Cl)nc2sccn21 ZINC000013611687 562979456 /nfs/dbraw/zinc/97/94/56/562979456.db2.gz VRGJFPLLFDBSMA-UHFFFAOYSA-N 1 2 464.016 4.291 1 0 JIAFLO Cc1[nH+]cc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3c3ccc4c(c3)CCO4)nc2)n1C ZINC000013612969 562979740 /nfs/dbraw/zinc/97/97/40/562979740.db2.gz YNUXXMJVZSTPFZ-SANMLTNESA-N 1 2 476.540 4.484 1 0 JIAFLO NC(=[NH2+])c1ccc(-c2csc(NC3CC[NH+]([C@@H](C(=O)[O-])c4ccccc4Cl)CC3)n2)cc1 ZINC000013765828 562990607 /nfs/dbraw/zinc/99/06/07/562990607.db2.gz LKSWAZHDIUUOKT-HXUWFJFHSA-N 1 2 469.998 4.450 1 0 JIAFLO CCOC(=O)[C@](C)(CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1cccc(Br)c1 ZINC000013807359 562995312 /nfs/dbraw/zinc/99/53/12/562995312.db2.gz BTUQTKOHXNERTJ-PGRDOPGGSA-N 1 2 477.403 4.115 1 0 JIAFLO CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH+]c[nH]2)C[C@@H]1Cc1ccccc1 ZINC000013813455 562995942 /nfs/dbraw/zinc/99/59/42/562995942.db2.gz BWBARWMGJYTEDQ-SANMLTNESA-N 1 2 472.614 4.470 1 0 JIAFLO CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]c[nH+]2)C[C@@H]1Cc1ccccc1 ZINC000013813455 562995943 /nfs/dbraw/zinc/99/59/43/562995943.db2.gz BWBARWMGJYTEDQ-SANMLTNESA-N 1 2 472.614 4.470 1 0 JIAFLO CCCCCNC(=O)Nc1c(OCCCn2c[nH+]c(-c3ccccc3)c2C)ncnc1N(C)C ZINC000013827612 562998741 /nfs/dbraw/zinc/99/87/41/562998741.db2.gz GJZBXZYBMAYHRE-UHFFFAOYSA-N 1 2 465.602 4.495 1 0 JIAFLO O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@H](CCc2ccccc2)C1 ZINC000025983500 563020967 /nfs/dbraw/zinc/02/09/67/563020967.db2.gz OFZIKAGJMKZCGO-XMMPIXPASA-N 1 2 488.613 4.328 1 0 JIAFLO O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@H](CCc2ccccc2)C1 ZINC000025983500 563020968 /nfs/dbraw/zinc/02/09/68/563020968.db2.gz OFZIKAGJMKZCGO-XMMPIXPASA-N 1 2 488.613 4.328 1 0 JIAFLO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2nc(-c3ccccc3)oc2=S)CC1 ZINC000027983031 563053629 /nfs/dbraw/zinc/05/36/29/563053629.db2.gz OUHIBOWSXIRYOJ-UHFFFAOYSA-N 1 2 494.617 4.323 1 0 JIAFLO COc1cccc(N2CC[NH+](CCNC(=O)c3cc(Br)c4ccccc4c3OC)CC2)c1 ZINC000028767315 563078849 /nfs/dbraw/zinc/07/88/49/563078849.db2.gz VXXGFFBHXLMHAK-UHFFFAOYSA-N 1 2 498.421 4.172 1 0 JIAFLO COc1ccc(CCN(C[C@H](O)COc2ccc3c(c2)CCC[NH2+]3)C(=O)OC(C)(C)C)cc1OC ZINC000040846554 563149268 /nfs/dbraw/zinc/14/92/68/563149268.db2.gz OEWNDQIJTAOSSM-NRFANRHFSA-N 1 2 486.609 4.281 1 0 JIAFLO CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(C4CC[NH+](C)CC4)cc3)ncc2c1=O ZINC000040952306 563159870 /nfs/dbraw/zinc/15/98/70/563159870.db2.gz HMRDXCZNJVAJQN-UHFFFAOYSA-N 1 2 490.608 4.141 1 0 JIAFLO O=C(Nc1ccc(C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1)c1cccs1 ZINC000045195920 563177681 /nfs/dbraw/zinc/17/76/81/563177681.db2.gz RRCISNHRXODGDH-UHFFFAOYSA-N 1 2 476.023 4.160 1 0 JIAFLO COc1cccc(OC)c1C(=O)Nc1c2ccccc2oc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009265393 562955760 /nfs/dbraw/zinc/95/57/60/562955760.db2.gz LJGBXVHATOBKSD-UHFFFAOYSA-N 1 2 486.528 4.060 3 0 JIAFLO O=C(CCc1ccccc1)c1ccc(OC[C@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000013529209 562972042 /nfs/dbraw/zinc/97/20/42/562972042.db2.gz CRSRSQNHOYZNPH-AREMUKBSSA-N 1 2 462.565 4.203 1 0 JIAFLO Cn1c[nH+]cc1-c1ccc(N2Cc3c([nH]c4ccccc4c3=O)[C@H]2c2ccc3c(c2)CCO3)nc1 ZINC000013613001 562979709 /nfs/dbraw/zinc/97/97/09/562979709.db2.gz LZIMQRPTGQTCJP-HHHXNRCGSA-N 1 2 461.525 4.368 1 0 JIAFLO O=C(/C=C/c1ccc(Sc2ccccc2C[NH+]2CCOCC2)c(Cl)c1)N1CCOCC1 ZINC000013814822 562996289 /nfs/dbraw/zinc/99/62/89/562996289.db2.gz RUJBILLSZGCLSC-SOFGYWHQSA-N 1 2 459.011 4.195 1 0 JIAFLO Cc1[nH]c2c(cccc2C(=O)N2CCC[C@H](c3nc(SCC[NH+]4CCOCC4)ncc3C)C2)c1C ZINC000020998350 563016490 /nfs/dbraw/zinc/01/64/90/563016490.db2.gz DQVZJHWWONCGRS-NRFANRHFSA-N 1 2 493.677 4.327 1 0 JIAFLO O[C@H](CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022925315 563017528 /nfs/dbraw/zinc/01/75/28/563017528.db2.gz BICKFAXGTIZARA-AREMUKBSSA-N 1 2 452.545 4.422 1 0 JIAFLO O[C@@H](CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1 ZINC000022927424 563017895 /nfs/dbraw/zinc/01/78/95/563017895.db2.gz VVGGTFABAXUKNX-DEOSSOPVSA-N 1 2 456.533 4.405 1 0 JIAFLO O[C@H](COc1cccc2ncccc21)C[NH+]1CCN([C@H](c2cccs2)c2ccccc2)CC1 ZINC000022934358 563018815 /nfs/dbraw/zinc/01/88/15/563018815.db2.gz MKUYHJWPFUGRPG-CUNXSJBXSA-N 1 2 459.615 4.443 1 0 JIAFLO Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[N@H+](C)CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000025965962 563020629 /nfs/dbraw/zinc/02/06/29/563020629.db2.gz PUZNPKYWTAXHCD-WXVAWEFUSA-N 1 2 498.645 4.306 1 0 JIAFLO Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[N@@H+](C)CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000025965962 563020630 /nfs/dbraw/zinc/02/06/30/563020630.db2.gz PUZNPKYWTAXHCD-WXVAWEFUSA-N 1 2 498.645 4.306 1 0 JIAFLO c1csc([C@H](c2ccccc2)[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)n1 ZINC000026506760 563029493 /nfs/dbraw/zinc/02/94/93/563029493.db2.gz DXCNVFADSDJNTL-QFIPXVFZSA-N 1 2 453.575 4.184 1 0 JIAFLO CCN1CCN(CC[NH+]2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026667666 563033102 /nfs/dbraw/zinc/03/31/02/563033102.db2.gz SFPIUNVSVANBEJ-ILBGXUMGSA-N 1 2 471.020 4.431 1 0 JIAFLO CN(C)c1ccc(C(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000028007197 563054584 /nfs/dbraw/zinc/05/45/84/563054584.db2.gz KDGHBPCXHBCMPB-SANMLTNESA-N 1 2 461.009 4.447 1 0 JIAFLO O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccc(/C=C/C[NH+]3CCOCC3)cc1C2)c1ccc(Cl)s1 ZINC000028117450 563056708 /nfs/dbraw/zinc/05/67/08/563056708.db2.gz JLUUIRBCSWTDEQ-BOASQRDMSA-N 1 2 493.094 4.219 1 0 JIAFLO O=C(Oc1ccc2ccc(=O)oc2c1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 ZINC000029062855 563094002 /nfs/dbraw/zinc/09/40/02/563094002.db2.gz LHDGWWBBXZORGD-UHFFFAOYSA-N 1 2 498.535 4.059 1 0 JIAFLO O=C(Oc1ccc2ccc(=O)oc2c1C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 ZINC000029062855 563094003 /nfs/dbraw/zinc/09/40/03/563094003.db2.gz LHDGWWBBXZORGD-UHFFFAOYSA-N 1 2 498.535 4.059 1 0 JIAFLO O=C(C[C@H]1CCCCN1c1cc(-c2ccccc2)nc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000035275879 563119863 /nfs/dbraw/zinc/11/98/63/563119863.db2.gz GBJQTVOLZGSIES-JOCHJYFZSA-N 1 2 496.571 4.123 1 0 JIAFLO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3CNc3ccc(F)cc3)cc2)cc1 ZINC000036349131 563126538 /nfs/dbraw/zinc/12/65/38/563126538.db2.gz UKXCKIILKMJVFF-UHFFFAOYSA-N 1 2 492.580 4.075 1 0 JIAFLO O=C(NCCc1ccccc1)c1cnc(NCCCn2cc[nH+]c2)nc1NCC1CCCCC1 ZINC000045302952 563186958 /nfs/dbraw/zinc/18/69/58/563186958.db2.gz NFTAFCZDRWHOKZ-UHFFFAOYSA-N 1 2 461.614 4.140 1 0 JIAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)oc1-c1ccccc1 ZINC000045372279 563193842 /nfs/dbraw/zinc/19/38/42/563193842.db2.gz OHFZZALJMWQCIT-NRFANRHFSA-N 1 2 467.573 4.344 1 0 JIAFLO COc1cccc(-c2nn(C)c3sc(C(=O)NCC[NH+]4CCN(c5ccccc5F)CC4)cc23)c1 ZINC000053175071 563205175 /nfs/dbraw/zinc/20/51/75/563205175.db2.gz LCUDPYILJFKBKX-UHFFFAOYSA-N 1 2 493.608 4.002 1 0 JIAFLO O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CCCn1cc[nH+]c1)OCCO3 ZINC000058541759 563207179 /nfs/dbraw/zinc/20/71/79/563207179.db2.gz ZHFAGNOZIXOCPT-UHFFFAOYSA-N 1 2 450.498 4.179 1 0 JIAFLO COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000004757213 562933589 /nfs/dbraw/zinc/93/35/89/562933589.db2.gz UDHIIIBRTDAAHQ-IGKIAQTJSA-N 1 2 488.563 4.062 3 0 JIAFLO O=C(Cc1cccc(Cl)c1)NC1CC[NH+](Cc2ccc(I)cc2)CC1 ZINC000013470648 562965400 /nfs/dbraw/zinc/96/54/00/562965400.db2.gz GSZIPIOSBZZJDB-UHFFFAOYSA-N 1 2 468.766 4.268 1 0 JIAFLO COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cc[nH+]cc5)cc4)CC3)c2cc1OC ZINC000013474802 562966824 /nfs/dbraw/zinc/96/68/24/562966824.db2.gz RITNZSZSGUPIDZ-UHFFFAOYSA-N 1 2 486.532 4.188 1 0 JIAFLO COc1cc2[nH]c(-c3ccc4c(c3)[C@H](N(C)C(=O)Cn3cc[nH+]c3)CC4)cc(=O)c2cc1-c1cnco1 ZINC000013487618 562967852 /nfs/dbraw/zinc/96/78/52/562967852.db2.gz OBJIDFFFYDQSOA-XMMPIXPASA-N 1 2 495.539 4.201 1 0 JIAFLO COc1cccc2c(C(=O)N(Cc3c(F)cccc3Cl)C(C)C)nn(CC[NH+]3CCOCC3)c21 ZINC000013519852 562970719 /nfs/dbraw/zinc/97/07/19/562970719.db2.gz VPJMJBQWFJCWSV-UHFFFAOYSA-N 1 2 488.991 4.220 1 0 JIAFLO O=C(CCc1ccccc1)c1cccc(OC[C@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000013529266 562972100 /nfs/dbraw/zinc/97/21/00/562972100.db2.gz YKPBKGMQMVWAGB-AREMUKBSSA-N 1 2 462.565 4.203 1 0 JIAFLO C[C@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)[NH+]1CCN(c2cccc3c2OCCO3)CC1 ZINC000013643806 562980535 /nfs/dbraw/zinc/98/05/35/562980535.db2.gz FXHJZKJQENSKRQ-HXUWFJFHSA-N 1 2 493.007 4.364 1 0 JIAFLO O[C@@H](CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022925320 563017479 /nfs/dbraw/zinc/01/74/79/563017479.db2.gz BICKFAXGTIZARA-SANMLTNESA-N 1 2 452.545 4.422 1 0 JIAFLO O[C@@H](Cc1ccccc1)CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022925302 563017537 /nfs/dbraw/zinc/01/75/37/563017537.db2.gz GJDQYWYMCFMZIM-MHZLTWQESA-N 1 2 466.572 4.292 1 0 JIAFLO COc1ccc(C(=O)CCc2ccccc2)c(OC[C@H](O)C[NH+]2CCN(c3ccccc3C)CC2)c1 ZINC000028634865 563071758 /nfs/dbraw/zinc/07/17/58/563071758.db2.gz CGMZYAPKHOQKNY-RUZDIDTESA-N 1 2 488.628 4.381 1 0 JIAFLO Cc1cc(-n2cc3c(n2)CC[C@@H](NC(=O)c2ccc4c(c2)NC(=O)CS4)C3)c2cc(F)ccc2[nH+]1 ZINC000028817406 563079782 /nfs/dbraw/zinc/07/97/82/563079782.db2.gz IHYSMQUARKUJAB-GOSISDBHSA-N 1 2 487.560 4.200 1 0 JIAFLO O=C1[C@@H](Cc2ccccc2)Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccccc1 ZINC000036382430 563128042 /nfs/dbraw/zinc/12/80/42/563128042.db2.gz YAZGTIQADGBIRR-AREMUKBSSA-N 1 2 490.611 4.373 3 0 JIAFLO C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(-c4nc5ccccc5s4)cn1c32 ZINC000043079046 563166906 /nfs/dbraw/zinc/16/69/06/563166906.db2.gz TVTHJYQAQGJXFY-AWEZNQCLSA-N 1 2 450.539 4.123 1 0 JIAFLO C[C@H](O)CNc1nc(-n2ccnc2-c2cccc(NC(=O)Nc3cccc(Cl)c3)c2)cc[nH+]1 ZINC000049047156 563199530 /nfs/dbraw/zinc/19/95/30/563199530.db2.gz PAMOQNQZVYFJNV-HNNXBMFYSA-N 1 2 463.929 4.419 1 0 JIAFLO O=C(C1=COc2ccc(O)cc2O1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013470030 562965254 /nfs/dbraw/zinc/96/52/54/562965254.db2.gz DJURBPLZSJQDOF-UHFFFAOYSA-N 1 2 464.468 4.217 1 0 JIAFLO COc1cccc(N2CC[NH+](C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1 ZINC000013529324 562972105 /nfs/dbraw/zinc/97/21/05/562972105.db2.gz UQZZDTTUUIAATR-RUZDIDTESA-N 1 2 474.601 4.073 1 0 JIAFLO COc1cc2c(cc1OC)C[N@H+](CCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2 ZINC000013588499 562977574 /nfs/dbraw/zinc/97/75/74/562977574.db2.gz NJTZXTZDMKNNIW-UHFFFAOYSA-N 1 2 499.405 4.416 1 0 JIAFLO COc1cc2c(cc1OC)C[N@@H+](CCNC(=O)c1cc(Br)c3ccccc3c1OC)CC2 ZINC000013588499 562977576 /nfs/dbraw/zinc/97/75/76/562977576.db2.gz NJTZXTZDMKNNIW-UHFFFAOYSA-N 1 2 499.405 4.416 1 0 JIAFLO CN(C)S(=O)(=O)n1c(N)[nH+]c2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21 ZINC000013641309 562980027 /nfs/dbraw/zinc/98/00/27/562980027.db2.gz ICEBRCWBWLQGOX-UHFFFAOYSA-N 1 2 494.527 4.275 1 0 JIAFLO CN(C)S(=O)(=O)n1c(N)[nH+]c2ccc(-c3nc(-c4c(F)cccc4F)[nH]c3-c3ccccc3)cc21 ZINC000013641309 562980029 /nfs/dbraw/zinc/98/00/29/562980029.db2.gz ICEBRCWBWLQGOX-UHFFFAOYSA-N 1 2 494.527 4.275 1 0 JIAFLO O=c1[nH]c2cc(-c3ccc(Cl)cc3)[nH]c2c(=O)n1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013641898 562980272 /nfs/dbraw/zinc/98/02/72/562980272.db2.gz DMQPHRQAXQYLGW-UHFFFAOYSA-N 1 2 484.387 4.226 1 0 JIAFLO O=C(C1c2ccccc2Oc2ccccc21)N1CC[NH+](C[C@H](O)COc2cccc3ncccc32)CC1 ZINC000013652238 562981796 /nfs/dbraw/zinc/98/17/96/562981796.db2.gz FWJPNVOQWGVWFU-NRFANRHFSA-N 1 2 495.579 4.057 1 0 JIAFLO COc1ccccc1N1CC[NH+](CCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1 ZINC000013761788 562990211 /nfs/dbraw/zinc/99/02/11/562990211.db2.gz FWSZQMLRAZLIOL-UHFFFAOYSA-N 1 2 497.595 4.329 1 0 JIAFLO CCOc1cccc(-n2c(=O)n(C)c3ccc([C@](O)(c4c[nH+]cn4C)c4ccc(Cl)cc4)cc32)c1 ZINC000014955659 563007446 /nfs/dbraw/zinc/00/74/46/563007446.db2.gz RNOCAMVNXBLKEZ-MHZLTWQESA-N 1 2 488.975 4.399 1 0 JIAFLO O[C@@H](COc1ccc2ncccc2c1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934063 563018693 /nfs/dbraw/zinc/01/86/93/563018693.db2.gz QNPZGLZBGURXDW-AREMUKBSSA-N 1 2 453.586 4.382 1 0 JIAFLO CN1CCN(CC[NH+]2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026670363 563033231 /nfs/dbraw/zinc/03/32/31/563033231.db2.gz WJBHURQUCWQCQY-VWNXMTODSA-N 1 2 456.993 4.041 1 0 JIAFLO Nc1ccc2c(c1)OC=C(C(=O)N1CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2 ZINC000027299509 563042323 /nfs/dbraw/zinc/04/23/23/563042323.db2.gz XQMZGVFYRZVEHY-UHFFFAOYSA-N 1 2 463.484 4.093 1 0 JIAFLO CCNc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)c[nH+]1 ZINC000029046657 563092483 /nfs/dbraw/zinc/09/24/83/563092483.db2.gz ARYKQBQGPUGZJW-XMMPIXPASA-N 1 2 451.477 4.017 1 0 JIAFLO COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C[NH+]3CCOCC3)cn2)c(F)c1 ZINC000036161582 563123125 /nfs/dbraw/zinc/12/31/25/563123125.db2.gz FVEYEMQPBNRYQF-UHFFFAOYSA-N 1 2 453.489 4.258 1 0 JIAFLO CC[C@H]1Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000036382400 563128061 /nfs/dbraw/zinc/12/80/61/563128061.db2.gz QKDQEVBOYLUZKM-OAQYLSRUSA-N 1 2 462.985 4.194 3 0 JIAFLO COc1cc2c(cc1S(=O)(=O)c1ccc(NC(=O)Nc3ccc(F)cc3)cc1)CC[N@H+](C)CC2 ZINC000045339303 563191062 /nfs/dbraw/zinc/19/10/62/563191062.db2.gz MCPNRSWOWVLWBI-UHFFFAOYSA-N 1 2 483.565 4.342 1 0 JIAFLO COc1cc2c(cc1S(=O)(=O)c1ccc(NC(=O)Nc3ccc(F)cc3)cc1)CC[N@@H+](C)CC2 ZINC000045339303 563191063 /nfs/dbraw/zinc/19/10/63/563191063.db2.gz MCPNRSWOWVLWBI-UHFFFAOYSA-N 1 2 483.565 4.342 1 0 JIAFLO Cc1cccc2cc(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12 ZINC000008582568 562939733 /nfs/dbraw/zinc/93/97/33/562939733.db2.gz LRBIOTSODMGLHL-ZJSXRUAMSA-N 1 2 476.581 4.255 3 0 JIAFLO Cc1cccc2cc(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12 ZINC000008582568 562939734 /nfs/dbraw/zinc/93/97/34/562939734.db2.gz LRBIOTSODMGLHL-ZJSXRUAMSA-N 1 2 476.581 4.255 3 0 JIAFLO COc1ccc(C)cc1NC(=O)c1sc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c2c1C ZINC000010013244 562957195 /nfs/dbraw/zinc/95/71/95/562957195.db2.gz ITBCMTQLZOELKS-UHFFFAOYSA-N 1 2 474.590 4.291 3 0 JIAFLO O=C(CCc1ccccc1)c1cccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000013529270 562972116 /nfs/dbraw/zinc/97/21/16/562972116.db2.gz YKPBKGMQMVWAGB-SANMLTNESA-N 1 2 462.565 4.203 1 0 JIAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2ncccc2c1 ZINC000013612795 562979679 /nfs/dbraw/zinc/97/96/79/562979679.db2.gz WBMQKMDTFIQTMC-UHFFFAOYSA-N 1 2 450.926 4.448 1 0 JIAFLO O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000014959454 563008254 /nfs/dbraw/zinc/00/82/54/563008254.db2.gz NBJDYXUVUUDMDA-JOCHJYFZSA-N 1 2 481.587 4.380 1 0 JIAFLO CC(C)N1CCN(CC[NH+]2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026295882 563025996 /nfs/dbraw/zinc/02/59/96/563025996.db2.gz SWWJOJRZBIXCNX-AOYPEHQESA-N 1 2 468.592 4.305 1 0 JIAFLO CC1=COc2c3c(ccc2OC1(C)C)[C@]1(C[C@@]24C[N@H+]5CCCC[C@]5(C[C@@H]2C1(C)C)C(=O)N4C)C(=O)N3 ZINC000027091743 563039494 /nfs/dbraw/zinc/03/94/94/563039494.db2.gz BGCQUBNTXPHAQF-BVSLEUEHSA-N 1 2 491.632 4.215 1 0 JIAFLO CC1=COc2c3c(ccc2OC1(C)C)[C@]1(C[C@@]24C[N@@H+]5CCCC[C@]5(C[C@@H]2C1(C)C)C(=O)N4C)C(=O)N3 ZINC000027091743 563039495 /nfs/dbraw/zinc/03/94/95/563039495.db2.gz BGCQUBNTXPHAQF-BVSLEUEHSA-N 1 2 491.632 4.215 1 0 JIAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028523847 563066983 /nfs/dbraw/zinc/06/69/83/563066983.db2.gz WASNZPFVELUKFM-HXUWFJFHSA-N 1 2 460.925 4.211 1 0 JIAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c21 ZINC000028703494 563074980 /nfs/dbraw/zinc/07/49/80/563074980.db2.gz KOLLAAGGKODJFJ-FQEVSTJZSA-N 1 2 460.925 4.211 1 0 JIAFLO COc1ccc(CN2C(=O)[C@@H](CC(C)C)Nc3[nH+]cnc(N4CCN(c5ccccc5)CC4)c32)cc1 ZINC000036382412 563128052 /nfs/dbraw/zinc/12/80/52/563128052.db2.gz MOYMCIDYJOTZKY-XMMPIXPASA-N 1 2 486.620 4.185 3 0 JIAFLO O=C(Cc1cccc2ccccc21)Nc1cc(Br)ccc1OCC[NH+]1CCOCC1 ZINC000040413004 563141087 /nfs/dbraw/zinc/14/10/87/563141087.db2.gz BNLRJFNICDDTBJ-UHFFFAOYSA-N 1 2 469.379 4.495 1 0 JIAFLO COC1C[NH+](CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)C1 ZINC000045320123 563188007 /nfs/dbraw/zinc/18/80/07/563188007.db2.gz JXBAGKZWSSVOBV-UHFFFAOYSA-N 1 2 455.946 4.094 1 0 JIAFLO COc1ccc(CCC(=O)c2ccccc2OC[C@@H](O)C[NH+]2CCN(c3ccccc3C)CC2)cc1 ZINC000052971948 563204909 /nfs/dbraw/zinc/20/49/09/563204909.db2.gz VCPQHBLOQNAZDS-VWLOTQADSA-N 1 2 488.628 4.381 1 0 JIAFLO OC[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061908801 563210788 /nfs/dbraw/zinc/21/07/88/563210788.db2.gz SBWMWXJVCHRSAW-LOSJGSFVSA-N 1 2 484.604 4.240 3 0 JIAFLO OC[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061908801 563210789 /nfs/dbraw/zinc/21/07/89/563210789.db2.gz SBWMWXJVCHRSAW-LOSJGSFVSA-N 1 2 484.604 4.240 3 0 JIAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2=O ZINC000003818350 562929109 /nfs/dbraw/zinc/92/91/09/562929109.db2.gz MFGJLNAGKFLVNG-UHFFFAOYSA-N 1 2 467.525 4.458 1 0 JIAFLO O=C(c1cnccn1)N1CCC2(C[NH+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238065 562932779 /nfs/dbraw/zinc/93/27/79/562932779.db2.gz KYKABGCGXVKYCS-UHFFFAOYSA-N 1 2 458.406 4.252 1 0 JIAFLO COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000004757211 562933646 /nfs/dbraw/zinc/93/36/46/562933646.db2.gz UDHIIIBRTDAAHQ-SQHAQQRYSA-N 1 2 488.563 4.062 3 0 JIAFLO COC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(C(=O)c1csc(-c3cccs3)n1)CCO2 ZINC000011996288 562958304 /nfs/dbraw/zinc/95/83/04/562958304.db2.gz NUMMHHGAEZROGR-FQEVSTJZSA-N 1 2 497.642 4.434 1 0 JIAFLO COC(=O)[C@@H]1CCCC[N@H+]1Cc1ccc2c(c1)CN(C(=O)c1csc(-c3cccs3)n1)CCO2 ZINC000011996288 562958306 /nfs/dbraw/zinc/95/83/06/562958306.db2.gz NUMMHHGAEZROGR-FQEVSTJZSA-N 1 2 497.642 4.434 1 0 JIAFLO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671953 562982618 /nfs/dbraw/zinc/98/26/18/562982618.db2.gz VTVKXJXECUDEMU-UHFFFAOYSA-N 1 2 461.440 4.296 1 0 JIAFLO C[N@H+](CCCN1C(=O)CS[C@@H]1c1cc(Cl)c(O)c(Cl)c1)CCOc1ccc2c(c1)OCO2 ZINC000013799755 562993820 /nfs/dbraw/zinc/99/38/20/562993820.db2.gz NIDBQJCROFLCRC-JOCHJYFZSA-N 1 2 499.416 4.403 1 0 JIAFLO C[N@@H+](CCCN1C(=O)CS[C@@H]1c1cc(Cl)c(O)c(Cl)c1)CCOc1ccc2c(c1)OCO2 ZINC000013799755 562993822 /nfs/dbraw/zinc/99/38/22/562993822.db2.gz NIDBQJCROFLCRC-JOCHJYFZSA-N 1 2 499.416 4.403 1 0 JIAFLO Fc1ccc([C@@H]2C[C@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026379137 563026507 /nfs/dbraw/zinc/02/65/07/563026507.db2.gz ORMXDSNFIZOXNW-UPVQGACJSA-N 1 2 456.606 4.151 1 0 JIAFLO COc1ccc([C@@H]2[NH+]=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1 ZINC000026575604 563030424 /nfs/dbraw/zinc/03/04/24/563030424.db2.gz QBIMTOSUUXCDSS-DEOSSOPVSA-N 1 2 465.575 4.174 1 0 JIAFLO CC(C)(C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027994190 563054087 /nfs/dbraw/zinc/05/40/87/563054087.db2.gz OKFJSVIAKGACRZ-RUZDIDTESA-N 1 2 461.009 4.440 1 0 JIAFLO Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCC[NH+]3CCOCC3)n2)s1 ZINC000028394020 563063747 /nfs/dbraw/zinc/06/37/47/563063747.db2.gz NEXQBDPDRJZVFN-UHFFFAOYSA-N 1 2 473.002 4.240 1 0 JIAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948629 563086638 /nfs/dbraw/zinc/08/66/38/563086638.db2.gz KEOAGFMSNBEWDM-QZTJIDSGSA-N 1 2 486.041 4.127 1 0 JIAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948629 563086639 /nfs/dbraw/zinc/08/66/39/563086639.db2.gz KEOAGFMSNBEWDM-QZTJIDSGSA-N 1 2 486.041 4.127 1 0 JIAFLO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@H+](Cc2ccc(Cl)cc2Cl)C1 ZINC000029125901 563094979 /nfs/dbraw/zinc/09/49/79/563094979.db2.gz NKHBGASUOLXOIS-QGZVFWFLSA-N 1 2 474.310 4.133 1 0 JIAFLO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@@H+](Cc2ccc(Cl)cc2Cl)C1 ZINC000029125901 563094981 /nfs/dbraw/zinc/09/49/81/563094981.db2.gz NKHBGASUOLXOIS-QGZVFWFLSA-N 1 2 474.310 4.133 1 0 JIAFLO COc1ccc(NS(C)(=O)=O)cc1C[N@@H+]1CCC(=O)[C@@H](C(c2ccccc2)c2ccccc2)C1 ZINC000034000600 563111616 /nfs/dbraw/zinc/11/16/16/563111616.db2.gz OUZIRKFLOMRWDA-DEOSSOPVSA-N 1 2 478.614 4.290 1 0 JIAFLO COc1ccc(NS(C)(=O)=O)cc1C[N@H+]1CCC(=O)[C@@H](C(c2ccccc2)c2ccccc2)C1 ZINC000034000600 563111618 /nfs/dbraw/zinc/11/16/18/563111618.db2.gz OUZIRKFLOMRWDA-DEOSSOPVSA-N 1 2 478.614 4.290 1 0 JIAFLO COc1ccccc1[C@H]1C[N@H+](CC(=O)NC[C@H]2OCCc3ccccc32)Cc2ccccc2O1 ZINC000039353638 563136735 /nfs/dbraw/zinc/13/67/35/563136735.db2.gz MOYAEWYIRCOJMT-KAYWLYCHSA-N 1 2 458.558 4.061 1 0 JIAFLO COc1ccccc1[C@H]1C[N@@H+](CC(=O)NC[C@H]2OCCc3ccccc32)Cc2ccccc2O1 ZINC000039353638 563136736 /nfs/dbraw/zinc/13/67/36/563136736.db2.gz MOYAEWYIRCOJMT-KAYWLYCHSA-N 1 2 458.558 4.061 1 0 JIAFLO COc1cc(C)nc2ccc(NC(=O)COCC(=O)Nc3ccc4[nH+]c(C)cc(OC)c4c3)cc21 ZINC000045196080 563177737 /nfs/dbraw/zinc/17/77/37/563177737.db2.gz VBCIIOHQCHUXOH-UHFFFAOYSA-N 1 2 474.517 4.011 1 0 JIAFLO O=C(NCC(F)(F)F)[C@@H]1O[C@@]2(c3ccccc3)C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045338433 563190823 /nfs/dbraw/zinc/19/08/23/563190823.db2.gz RDXIEOQKNBWIIB-GGBSJPMNSA-N 1 2 482.502 4.407 1 0 JIAFLO O=C(NCC(F)(F)F)[C@@H]1O[C@@]2(c3ccccc3)C[N@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045338433 563190824 /nfs/dbraw/zinc/19/08/24/563190824.db2.gz RDXIEOQKNBWIIB-GGBSJPMNSA-N 1 2 482.502 4.407 1 0 JIAFLO CCC(=O)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)c(C(=O)c2ccccc2)c1 ZINC000045348497 563191487 /nfs/dbraw/zinc/19/14/87/563191487.db2.gz BTWIQQGVXBEERP-HHHXNRCGSA-N 1 2 484.600 4.193 1 0 JIAFLO O=C([C@@H]1O[C@@]2(c3ccccc3)C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2)N1CCSCC1 ZINC000045371156 563193743 /nfs/dbraw/zinc/19/37/43/563193743.db2.gz NRPGXEOFUVZILV-BOSLPAGOSA-N 1 2 486.637 4.304 1 0 JIAFLO O=C([C@@H]1O[C@@]2(c3ccccc3)C[N@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2)N1CCSCC1 ZINC000045371156 563193744 /nfs/dbraw/zinc/19/37/44/563193744.db2.gz NRPGXEOFUVZILV-BOSLPAGOSA-N 1 2 486.637 4.304 1 0 JIAFLO Cc1nc2cc(C(F)(F)F)ccc2n1C1CC[NH+](Cc2nnnn2Cc2cccs2)CC1 ZINC000006530382 562937475 /nfs/dbraw/zinc/93/74/75/562937475.db2.gz CGXPUVMQEUGOFY-UHFFFAOYSA-N 1 2 461.517 4.297 3 0 JIAFLO CCOC(=O)[C@](C)(CCCCn1c[nH+]c2c1NC=NC[C@H]2O)Cc1cccc(Br)c1 ZINC000013807363 562995345 /nfs/dbraw/zinc/99/53/45/562995345.db2.gz BTUQTKOHXNERTJ-XMSQKQJNSA-N 1 2 477.403 4.115 1 0 JIAFLO C[C@@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)NC(N)=O)CC1 ZINC000026666940 563033017 /nfs/dbraw/zinc/03/30/17/563033017.db2.gz IZFWMRJXELVSOY-KRWDZBQOSA-N 1 2 495.595 4.483 1 0 JIAFLO C[C@@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)NC(N)=O)CC1 ZINC000026666940 563033018 /nfs/dbraw/zinc/03/30/18/563033018.db2.gz IZFWMRJXELVSOY-KRWDZBQOSA-N 1 2 495.595 4.483 1 0 JIAFLO COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2COCc2ccccc2)cc1 ZINC000028524138 563067033 /nfs/dbraw/zinc/06/70/33/563067033.db2.gz CDEOHGORVINGIT-AREMUKBSSA-N 1 2 490.600 4.203 1 0 JIAFLO COc1cccc(CN(Cc2cccc(OC)c2)c2ccc3[nH+]c(N)n(S(=O)(=O)C(C)C)c3c2)c1 ZINC000028963426 563089229 /nfs/dbraw/zinc/08/92/29/563089229.db2.gz POHBNVOJDWQZEF-UHFFFAOYSA-N 1 2 494.617 4.429 1 0 JIAFLO C[C@H](CCC[NH+]1CCOCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028978183 563090298 /nfs/dbraw/zinc/09/02/98/563090298.db2.gz GLGMXPHOJFVYGX-QGZVFWFLSA-N 1 2 487.449 4.182 1 0 JIAFLO COC(=O)C[N@H+](C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 ZINC000034799956 563115182 /nfs/dbraw/zinc/11/51/82/563115182.db2.gz OHXRQVMKFRLRKO-UHFFFAOYSA-N 1 2 454.328 4.222 1 0 JIAFLO COC(=O)C[N@@H+](C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 ZINC000034799956 563115183 /nfs/dbraw/zinc/11/51/83/563115183.db2.gz OHXRQVMKFRLRKO-UHFFFAOYSA-N 1 2 454.328 4.222 1 0 JIAFLO O=C1[C@H](Cc2ccccc2)Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccccc1 ZINC000036382431 563128054 /nfs/dbraw/zinc/12/80/54/563128054.db2.gz YAZGTIQADGBIRR-SANMLTNESA-N 1 2 490.611 4.373 3 0 JIAFLO CCCCCCSc1ccc([C@H]2[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000036386448 563128651 /nfs/dbraw/zinc/12/86/51/563128651.db2.gz LKUJRIFYTVDLHE-QTDDQOEGSA-N 1 2 460.640 4.192 3 0 JIAFLO CCN1C(=O)[C@H]2[C@@H](c3ccc(SC4CCCCC4)cc3)[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O ZINC000036386547 563128935 /nfs/dbraw/zinc/12/89/35/563128935.db2.gz FDDDKYKKIJMMTE-PIXQIBFHSA-N 1 2 472.651 4.335 3 0 JIAFLO COc1ccccc1[C@@H]1C[N@H+](CC(=O)NC[C@H]2OCCc3ccccc32)Cc2ccccc2O1 ZINC000039353637 563136700 /nfs/dbraw/zinc/13/67/00/563136700.db2.gz MOYAEWYIRCOJMT-SXOMAYOGSA-N 1 2 458.558 4.061 1 0 JIAFLO COc1ccccc1[C@@H]1C[N@@H+](CC(=O)NC[C@H]2OCCc3ccccc32)Cc2ccccc2O1 ZINC000039353637 563136701 /nfs/dbraw/zinc/13/67/01/563136701.db2.gz MOYAEWYIRCOJMT-SXOMAYOGSA-N 1 2 458.558 4.061 1 0 JIAFLO O=C1c2ccccc2[C@]([NH2+][C@@H](CO)[C@H](O)c2ccccc2)(c2ccccc2)N1Cc1ccccc1 ZINC000040568278 563146187 /nfs/dbraw/zinc/14/61/87/563146187.db2.gz JAWSNXONTCNKDG-LXQNXJGFSA-N 1 2 464.565 4.228 1 0 JIAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NC3CCOCC3)nc2N)cc1I ZINC000040955955 563160885 /nfs/dbraw/zinc/16/08/85/563160885.db2.gz DOIRBVVZCMJEJL-UHFFFAOYSA-N 1 2 484.338 4.179 1 0 JIAFLO CCOC(=O)C1=C(C)NC(Cn2cc[nH+]c2)=C(C(=O)OCC)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000045201061 563177965 /nfs/dbraw/zinc/17/79/65/563177965.db2.gz DSADDJXHWGQRFP-QFIPXVFZSA-N 1 2 451.567 4.222 1 0 JIAFLO Clc1cccc(CNc2ccn3nc(-c4ccc(OCC[NH+]5CCOCC5)cc4)cc3n2)c1 ZINC000061896062 563209753 /nfs/dbraw/zinc/20/97/53/563209753.db2.gz GGXITRYRYJUWNC-UHFFFAOYSA-N 1 2 463.969 4.373 3 0 JIAFLO O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CC[NH+](C2CCCCC2)CC1 ZINC000003061648 562926601 /nfs/dbraw/zinc/92/66/01/562926601.db2.gz MUMGLGDCUXUIKB-UHFFFAOYSA-N 1 2 495.439 4.107 3 0 JIAFLO COc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccccc2C(=O)CCc2ccccc2)CC1 ZINC000013529316 562972032 /nfs/dbraw/zinc/97/20/32/562972032.db2.gz DZZBQXHAEAPAHL-XMMPIXPASA-N 1 2 474.601 4.073 1 0 JIAFLO Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc[nH+]c(NCCO)n3)sc2c1 ZINC000013536619 562972787 /nfs/dbraw/zinc/97/27/87/562972787.db2.gz WYDMGNFMOQZNLM-UHFFFAOYSA-N 1 2 454.943 4.448 1 0 JIAFLO CCOC(=O)[C@@](C)(CCCCn1c[nH+]c2c1NC=NC[C@H]2O)Cc1cccc(Br)c1 ZINC000013807361 562995377 /nfs/dbraw/zinc/99/53/77/562995377.db2.gz BTUQTKOHXNERTJ-GCJKJVERSA-N 1 2 477.403 4.115 1 0 JIAFLO O[C@H](COc1ccc2cccnc2c1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934084 563018678 /nfs/dbraw/zinc/01/86/78/563018678.db2.gz HKYYWQRYCVLVFC-SANMLTNESA-N 1 2 453.586 4.382 1 0 JIAFLO Cc1ccccc1N1CC[NH+](C[C@@H](O)COc2cccc(C(=O)CCc3ccccc3)c2)CC1 ZINC000028636583 563071868 /nfs/dbraw/zinc/07/18/68/563071868.db2.gz SQAMLCUZFXAOIV-AREMUKBSSA-N 1 2 458.602 4.372 1 0 JIAFLO CN(CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(Cl)cc2)C1=N)C(=O)Cc1ccccc1 ZINC000029125553 563094846 /nfs/dbraw/zinc/09/48/46/563094846.db2.gz LTQWLBMIVDHSPF-UHFFFAOYSA-N 1 2 460.965 4.160 1 0 JIAFLO CN(CCN1c2ccccc2[N@H+](CC(=O)c2ccc(Cl)cc2)C1=N)C(=O)Cc1ccccc1 ZINC000029125553 563094847 /nfs/dbraw/zinc/09/48/47/563094847.db2.gz LTQWLBMIVDHSPF-UHFFFAOYSA-N 1 2 460.965 4.160 1 0 JIAFLO CC(C)NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(=[NH2+])NC(C)C)c(O)c2)cc1[O-] ZINC000040957016 563161065 /nfs/dbraw/zinc/16/10/65/563161065.db2.gz XOSLFJFUUAUIHJ-UHFFFAOYSA-N 1 2 456.587 4.373 1 0 JIAFLO COCCN1C(=S)N=NC1c1c[nH+]c2c(cccc2C(F)(F)F)c1N1CCC(CCCO)CC1 ZINC000045285725 563183884 /nfs/dbraw/zinc/18/38/84/563183884.db2.gz JCSNVVYJCNGOIV-UHFFFAOYSA-N 1 2 495.571 4.436 1 0 JIAFLO O=S(=O)(c1ccccc1)[C@@H](CCCn1cc[nH+]c1)c1ccc(I)cc1 ZINC000045298909 563185173 /nfs/dbraw/zinc/18/51/73/563185173.db2.gz BPBNAZVXTXMHNE-IBGZPJMESA-N 1 2 466.344 4.483 1 0 JIAFLO CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2Cn2cc[nH+]c2)cc1 ZINC000045348958 563191460 /nfs/dbraw/zinc/19/14/60/563191460.db2.gz PGZFLIGICKGSIH-UHFFFAOYSA-N 1 2 459.531 4.456 1 0 JIAFLO CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2Cn2cc[nH+]c2)cc1 ZINC000045348958 563191462 /nfs/dbraw/zinc/19/14/62/563191462.db2.gz PGZFLIGICKGSIH-UHFFFAOYSA-N 1 2 459.531 4.456 1 0 JIAFLO COc1ccc(C2=NN(Cc3ccc(Cn4cc[nH+]c4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC ZINC000045350858 563191743 /nfs/dbraw/zinc/19/17/43/563191743.db2.gz QTASPQPKKWVMSC-XZOQPEGZSA-N 1 2 456.546 4.278 1 0 JIAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)oc1-c1ccccc1 ZINC000045372284 563193851 /nfs/dbraw/zinc/19/38/51/563193851.db2.gz OHFZZALJMWQCIT-OAQYLSRUSA-N 1 2 467.573 4.344 1 0 JIAFLO COc1ccc(-c2nc3ncc(Br)c(N4CC[NH+](Cc5cccnc5)CC4)c3[nH]2)cc1 ZINC000049036807 563199019 /nfs/dbraw/zinc/19/90/19/563199019.db2.gz DDKFQQFHOJBBBE-UHFFFAOYSA-N 1 2 479.382 4.113 1 0 JIAFLO NC(=[NH2+])c1ccc(-c2csc(NC3CC[NH+]([C@H](C(=O)[O-])c4ccccc4Cl)CC3)n2)cc1 ZINC000013765830 562990639 /nfs/dbraw/zinc/99/06/39/562990639.db2.gz LKSWAZHDIUUOKT-FQEVSTJZSA-N 1 2 469.998 4.450 1 0 JIAFLO O=C1NCCN1CCCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026667167 563033041 /nfs/dbraw/zinc/03/30/41/563033041.db2.gz VAEVQHTXJSLDAA-UPVQGACJSA-N 1 2 456.993 4.089 1 0 JIAFLO CN1CCN(CC[NH+]2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026670357 563033208 /nfs/dbraw/zinc/03/32/08/563033208.db2.gz WJBHURQUCWQCQY-UPVQGACJSA-N 1 2 456.993 4.041 1 0 JIAFLO O=C(N[C@@H]1CCc2nn(-c3cc[nH+]c4cc(Cl)ccc43)cc2C1)c1ccc2c(c1)NC(=O)CS2 ZINC000028817391 563079764 /nfs/dbraw/zinc/07/97/64/563079764.db2.gz GHIYDJVXSNSHLI-QGZVFWFLSA-N 1 2 489.988 4.405 1 0 JIAFLO CCOC(=O)c1c2ccccc2n(Cc2[nH+]c3ccccc3n2CCCCF)c(=O)c1OC ZINC000028824452 563081897 /nfs/dbraw/zinc/08/18/97/563081897.db2.gz DKZVQULKHVSBHH-UHFFFAOYSA-N 1 2 451.498 4.335 1 0 JIAFLO Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CC[NH+](CCF)CC3)nc(C)n2)s1 ZINC000028865955 563083647 /nfs/dbraw/zinc/08/36/47/563083647.db2.gz PLZOWXHKTJJSQR-UHFFFAOYSA-N 1 2 490.008 4.291 1 0 JIAFLO CCOC(=O)c1ccc(COC[C@@H](Cn2cc[nH+]c2)OCc2ccc(C(=O)OCC)cc2)cc1 ZINC000029343052 563101204 /nfs/dbraw/zinc/10/12/04/563101204.db2.gz VCSHSSAIOFVZTH-XMMPIXPASA-N 1 2 466.534 4.039 1 0 JIAFLO CN(C)CC[NH2+][C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccsc1 ZINC000034804106 563116432 /nfs/dbraw/zinc/11/64/32/563116432.db2.gz MTTGKUZGRFVEOS-INIZCTEOSA-N 1 2 453.452 4.294 1 0 JIAFLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386442 563128666 /nfs/dbraw/zinc/12/86/66/563128666.db2.gz CRDAAJJBOQJPKB-CBUXHAPBSA-N 1 2 488.971 4.037 3 0 JIAFLO O=C(NCc1cccc2cc(C[NH+]3CCOCC3)cnc21)c1ccc(-c2ccc(F)cc2)nc1 ZINC000040567912 563146199 /nfs/dbraw/zinc/14/61/99/563146199.db2.gz ANSMNWSPUJNZNM-UHFFFAOYSA-N 1 2 456.521 4.198 1 0 JIAFLO CCCc1cc(C(=O)N[C@H](C)C[NH+]2CCN(c3ncccn3)CC2)cc(-c2ccc(F)cc2)c1 ZINC000045357850 563192611 /nfs/dbraw/zinc/19/26/11/563192611.db2.gz MFFYBKRVTCDKFD-HXUWFJFHSA-N 1 2 461.585 4.176 1 0 JIAFLO COc1ccc(OCC[N@H+](CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC ZINC000045484934 563195454 /nfs/dbraw/zinc/19/54/54/563195454.db2.gz RDXCKOPSQQRRED-UHFFFAOYSA-N 1 2 470.516 4.179 1 0 JIAFLO COc1ccc(OCC[N@@H+](CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC ZINC000045484934 563195456 /nfs/dbraw/zinc/19/54/56/563195456.db2.gz RDXCKOPSQQRRED-UHFFFAOYSA-N 1 2 470.516 4.179 1 0 JIAFLO Cc1cc([C@H](OC[C@@H](O)Cn2cc[nH+]c2)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049089384 563201908 /nfs/dbraw/zinc/20/19/08/563201908.db2.gz FYRJDJUGHLMESD-PGRDOPGGSA-N 1 2 453.340 4.064 1 0 JIAFLO Cc1cc([C@@H](OC[C@H](O)Cn2cc[nH+]c2)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049089383 563201910 /nfs/dbraw/zinc/20/19/10/563201910.db2.gz FYRJDJUGHLMESD-GCJKJVERSA-N 1 2 453.340 4.064 1 0 JIAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+]([C@H](C)c2ccc(Cl)cc2)CCO1 ZINC000058522849 563206869 /nfs/dbraw/zinc/20/68/69/563206869.db2.gz OZAYWKZPGNMCFA-PBHICJAKSA-N 1 2 452.382 4.166 1 0 JIAFLO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@H+]([C@H](C)c2ccc(Cl)cc2)CCO1 ZINC000058522849 563206870 /nfs/dbraw/zinc/20/68/70/563206870.db2.gz OZAYWKZPGNMCFA-PBHICJAKSA-N 1 2 452.382 4.166 1 0 JIAFLO CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3cc[nH+]c3)c2)n1 ZINC000058582315 563207814 /nfs/dbraw/zinc/20/78/14/563207814.db2.gz GEYDOOCYEMSGGX-UHFFFAOYSA-N 1 2 471.565 4.327 1 0 JIAFLO CC1CCN(C(=O)[C@H](CCCNc2cccc[nH+]2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000003807341 562928559 /nfs/dbraw/zinc/92/85/59/562928559.db2.gz XPJLGLZCFROROG-DEOSSOPVSA-N 1 2 480.634 4.033 1 0 JIAFLO COC(=O)[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446924 562964345 /nfs/dbraw/zinc/96/43/45/562964345.db2.gz CNWRHUHKXZGWJT-AREMUKBSSA-N 1 2 465.553 4.190 1 0 JIAFLO COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1Cl)CN(Cc1c[nH+]c(N)nc1N)C2 ZINC000013520516 562970815 /nfs/dbraw/zinc/97/08/15/562970815.db2.gz MIFNJMYYYNKTQX-KRWDZBQOSA-N 1 2 460.365 4.113 1 0 JIAFLO Cc1[nH+]cc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)[C@H]3c3ccc4c(c3)CCO4)nc2)n1C ZINC000013612972 562979714 /nfs/dbraw/zinc/97/97/14/562979714.db2.gz YNUXXMJVZSTPFZ-AREMUKBSSA-N 1 2 476.540 4.484 1 0 JIAFLO O=C(C1c2ccccc2Oc2ccccc21)N1CC[NH+](C[C@@H](O)COc2cccc3ncccc32)CC1 ZINC000013652237 562981814 /nfs/dbraw/zinc/98/18/14/562981814.db2.gz FWJPNVOQWGVWFU-OAQYLSRUSA-N 1 2 495.579 4.057 1 0 JIAFLO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2 ZINC000020681052 563016374 /nfs/dbraw/zinc/01/63/74/563016374.db2.gz NQXLEHFHXFBTHL-UHFFFAOYSA-N 1 2 473.598 4.060 3 0 JIAFLO Cc1cc(-n2cc3c(n2)CC[C@H](NC(=O)c2ccc4c(c2)NC(=O)CS4)C3)c2cc(F)ccc2[nH+]1 ZINC000028817405 563079776 /nfs/dbraw/zinc/07/97/76/563079776.db2.gz IHYSMQUARKUJAB-SFHVURJKSA-N 1 2 487.560 4.200 1 0 JIAFLO COc1ccccc1N1CC[NH+](CCNC(=O)c2cc(Br)c3ccccc3c2OC)CC1 ZINC000053045154 563204950 /nfs/dbraw/zinc/20/49/50/563204950.db2.gz SQMUNKWOFRBGIX-UHFFFAOYSA-N 1 2 498.421 4.172 1 0 JIAFLO CCCCCC[C@](C)(O)[C@@H]1Cc2c(cc3c(c2OC)C(=CCn2cc[nH+]c2)C=C(C(=O)OCC)O3)O1 ZINC000085595041 560064194 /nfs/dbraw/zinc/06/41/94/560064194.db2.gz LQJMEISMSMQZLN-OWHIBKLRSA-O 1 2 497.612 4.259 1 0 biogenic,in-vitro JIAFLO COc1ccccc1[C@@H]1C[N@H+](CC(=O)NC[C@@H]2OCCc3ccccc32)Cc2ccccc2O1 ZINC000012079002 562959134 /nfs/dbraw/zinc/95/91/34/562959134.db2.gz MOYAEWYIRCOJMT-SVBPBHIXSA-N 1 2 458.558 4.061 1 0 JIAFLO COc1ccccc1[C@@H]1C[N@@H+](CC(=O)NC[C@@H]2OCCc3ccccc32)Cc2ccccc2O1 ZINC000012079002 562959135 /nfs/dbraw/zinc/95/91/35/562959135.db2.gz MOYAEWYIRCOJMT-SVBPBHIXSA-N 1 2 458.558 4.061 1 0 JIAFLO C[C@@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)[NH+]1CCN(c2cccc3c2OCCO3)CC1 ZINC000013643818 562980543 /nfs/dbraw/zinc/98/05/43/562980543.db2.gz FXHJZKJQENSKRQ-FQEVSTJZSA-N 1 2 493.007 4.364 1 0 JIAFLO Oc1ccc2c(c1)OCC1=C2[C@H](c2ccc(OCC[NH+]3CCOCC3)cc2)Oc2cc(O)ccc21 ZINC000013687323 562984542 /nfs/dbraw/zinc/98/45/42/562984542.db2.gz HHZVWPWCVTUAFM-NDEPHWFRSA-N 1 2 473.525 4.246 1 0 JIAFLO COc1ccc(C(=O)C(=O)N2CCN(Cc3c[nH+]c[nH]3)c3ccc(-c4ccccc4)cc3C2)cc1 ZINC000013803083 562994627 /nfs/dbraw/zinc/99/46/27/562994627.db2.gz JATKYKJLTLNLNE-UHFFFAOYSA-N 1 2 466.541 4.317 1 0 JIAFLO COc1ccc(C(=O)C(=O)N2CCN(Cc3c[nH]c[nH+]3)c3ccc(-c4ccccc4)cc3C2)cc1 ZINC000013803083 562994628 /nfs/dbraw/zinc/99/46/28/562994628.db2.gz JATKYKJLTLNLNE-UHFFFAOYSA-N 1 2 466.541 4.317 1 0 JIAFLO Cc1oc(-c2cccc(C)c2)nc1CSCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020733973 563016368 /nfs/dbraw/zinc/01/63/68/563016368.db2.gz JWVSJCFGNGOQNH-UHFFFAOYSA-N 1 2 479.602 4.265 3 0 JIAFLO O[C@H](CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1 ZINC000022927428 563017871 /nfs/dbraw/zinc/01/78/71/563017871.db2.gz VVGGTFABAXUKNX-XMMPIXPASA-N 1 2 456.533 4.405 1 0 JIAFLO NC(=O)N(O)Cc1ccc(C[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1 ZINC000026382580 563026903 /nfs/dbraw/zinc/02/69/03/563026903.db2.gz WTUOCEYWCJZOOS-HSZRJFAPSA-N 1 2 454.958 4.110 1 0 JIAFLO NC(=O)N(O)Cc1ccc(CN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1 ZINC000026382580 563026904 /nfs/dbraw/zinc/02/69/04/563026904.db2.gz WTUOCEYWCJZOOS-HSZRJFAPSA-N 1 2 454.958 4.110 1 0 JIAFLO COc1ccc([C@H]2[NH+]=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1 ZINC000026575605 563030395 /nfs/dbraw/zinc/03/03/95/563030395.db2.gz QBIMTOSUUXCDSS-XMMPIXPASA-N 1 2 465.575 4.174 1 0 JIAFLO COc1cccc2c1N(C1CC[NH+](CC(=O)Nc3ccc4c(c3)-c3ccccc3[C@@H]4O)CC1)C(=O)OC2 ZINC000028113043 563056481 /nfs/dbraw/zinc/05/64/81/563056481.db2.gz GSYSQQBBWZNARS-NDEPHWFRSA-N 1 2 499.567 4.317 1 0 JIAFLO C[NH+]1CCN(c2ccc3nc(-c4[nH]nc5ncc(-c6cncc7ccccc76)cc54)[nH]c3c2)CC1 ZINC000028950074 563086939 /nfs/dbraw/zinc/08/69/39/563086939.db2.gz AHZUHDSHQGQZRW-UHFFFAOYSA-N 1 2 460.545 4.468 1 0 JIAFLO O=c1cc(-c2ccccc2)oc2cc(OC[C@@H](O)C[NH+]3CCN(c4ccccc4)CC3)ccc12 ZINC000029559792 563106946 /nfs/dbraw/zinc/10/69/46/563106946.db2.gz QVEXQBOTVYBQEK-QHCPKHFHSA-N 1 2 456.542 4.022 1 0 JIAFLO CCC(=O)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](C)CC2)c(C(=O)c2ccccc2)c1 ZINC000045348500 563191512 /nfs/dbraw/zinc/19/15/12/563191512.db2.gz BTWIQQGVXBEERP-MHZLTWQESA-N 1 2 484.600 4.193 1 0 JIAFLO COc1cc2[nH]c(-c3ccc4c(c3)[C@@H](N(C)C(=O)Cn3cc[nH+]c3)CC4)cc(=O)c2cc1-c1cnco1 ZINC000013487619 562967820 /nfs/dbraw/zinc/96/78/20/562967820.db2.gz OBJIDFFFYDQSOA-DEOSSOPVSA-N 1 2 495.539 4.201 1 0 JIAFLO Cn1cc[nH+]c1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 ZINC000013611507 562979398 /nfs/dbraw/zinc/97/93/98/562979398.db2.gz JBAZPOYGAUQDAO-UHFFFAOYSA-N 1 2 485.401 4.406 1 0 JIAFLO O=C(C1=COc2cc(O)ccc2O1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013864776 563004035 /nfs/dbraw/zinc/00/40/35/563004035.db2.gz TXAYYOBTVUEUML-UHFFFAOYSA-N 1 2 464.468 4.217 1 0 JIAFLO O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000014959446 563008263 /nfs/dbraw/zinc/00/82/63/563008263.db2.gz NGRAPHDQXMLRBS-YIXXDRMTSA-N 1 2 463.597 4.241 1 0 JIAFLO C[C@H](Cc1c[nH]c2ccccc12)[NH2+]C[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000028455610 563063983 /nfs/dbraw/zinc/06/39/83/563063983.db2.gz MHWIKAADEJCYCU-ZHRRBRCNSA-N 1 2 455.605 4.284 1 0 JIAFLO COc1ccc(C(=O)CCc2ccccc2)c(OC[C@@H](O)C[NH+]2CCN(c3ccccc3C)CC2)c1 ZINC000028634862 563071791 /nfs/dbraw/zinc/07/17/91/563071791.db2.gz CGMZYAPKHOQKNY-VWLOTQADSA-N 1 2 488.628 4.381 1 0 JIAFLO O=C(C[C@H]1CCCCN1c1ccnc(-n2cc[nH+]c2)n1)NC(c1ccccc1)c1ccccc1 ZINC000035272202 563119710 /nfs/dbraw/zinc/11/97/10/563119710.db2.gz DXHWXZWNGYBULD-HSZRJFAPSA-N 1 2 452.562 4.317 1 0 JIAFLO CC(C)[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000049068600 563200970 /nfs/dbraw/zinc/20/09/70/563200970.db2.gz MSZQXZHKOCCDER-UHFFFAOYSA-N 1 2 470.517 4.064 1 0 JIAFLO Cc1c2c(c(C)c(O)c1C)[C@H](C[N@H+](C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000003985907 562931528 /nfs/dbraw/zinc/93/15/28/562931528.db2.gz ICIVVTHCJYUIFR-LEWJYISDSA-N 1 2 498.645 4.477 1 0 JIAFLO Cc1c2c(c(C)c(O)c1C)[C@H](C[N@@H+](C)CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000003985907 562931529 /nfs/dbraw/zinc/93/15/29/562931529.db2.gz ICIVVTHCJYUIFR-LEWJYISDSA-N 1 2 498.645 4.477 1 0 JIAFLO Cc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccccc2C(=O)CCc2ccccc2)CC1 ZINC000013529309 562972111 /nfs/dbraw/zinc/97/21/11/562972111.db2.gz LEJULLXRCKWRTM-RUZDIDTESA-N 1 2 458.602 4.372 1 0 JIAFLO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3COCc3ccccc3)cc2)cc1 ZINC000013685987 562984383 /nfs/dbraw/zinc/98/43/83/562984383.db2.gz AMXPCCCIUNIREO-UHFFFAOYSA-N 1 2 489.601 4.040 1 0 JIAFLO Cc1noc(NS(=O)(=O)c2ccsc2[C@@H](Cc2ccc3c(c2)OCO3)[NH+](C)C)c1Cl ZINC000013815714 562996427 /nfs/dbraw/zinc/99/64/27/562996427.db2.gz VOXFYDGCNHZJNG-CYBMUJFWSA-N 1 2 469.972 4.073 1 0 JIAFLO CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]cccc1[C@@H](O)CC(=O)OCC ZINC000013832853 563000102 /nfs/dbraw/zinc/00/01/02/563000102.db2.gz OMMCMADMYVGPEA-DEOSSOPVSA-N 1 2 486.576 4.332 1 0 JIAFLO C=CC(=O)N(CCC[NH+]1CCOCC1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013861827 563002587 /nfs/dbraw/zinc/00/25/87/563002587.db2.gz FQAVYQDBRCNTBT-UHFFFAOYSA-N 1 2 496.409 4.377 1 0 JIAFLO COc1cccc(-n2c(=O)n(C)c3ccc([C@](O)(c4c[nH+]cn4C)c4ccc(Cl)cc4)cc32)c1 ZINC000014955644 563007378 /nfs/dbraw/zinc/00/73/78/563007378.db2.gz JLXNKRBNOATJIM-SANMLTNESA-N 1 2 474.948 4.009 1 0 JIAFLO COc1ccc(OC)c(-c2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c(N(C)C)n2)c1 ZINC000020906619 563016499 /nfs/dbraw/zinc/01/64/99/563016499.db2.gz JMGNBCAQESKGGR-DHZHZOJOSA-N 1 2 486.616 4.303 1 0 JIAFLO O[C@@H](COc1cccc2ncccc21)C[NH+]1CCN([C@H](c2cccs2)c2ccccc2)CC1 ZINC000022934353 563018799 /nfs/dbraw/zinc/01/87/99/563018799.db2.gz MKUYHJWPFUGRPG-AMGIVPHBSA-N 1 2 459.615 4.443 1 0 JIAFLO CC1(C)C[C@]2(C[N@H+](Cc3ccc(NS(C)(=O)=O)cc3)CCO2)c2cc(Br)ccc2O1 ZINC000028604381 563071534 /nfs/dbraw/zinc/07/15/34/563071534.db2.gz FQUQTHWXGLVLOV-QFIPXVFZSA-N 1 2 495.439 4.109 1 0 JIAFLO CC1(C)C[C@]2(C[N@@H+](Cc3ccc(NS(C)(=O)=O)cc3)CCO2)c2cc(Br)ccc2O1 ZINC000028604381 563071535 /nfs/dbraw/zinc/07/15/35/563071535.db2.gz FQUQTHWXGLVLOV-QFIPXVFZSA-N 1 2 495.439 4.109 1 0 JIAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c21 ZINC000028703492 563074934 /nfs/dbraw/zinc/07/49/34/563074934.db2.gz KOLLAAGGKODJFJ-HXUWFJFHSA-N 1 2 460.925 4.211 1 0 JIAFLO COc1ccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)cc1Cl ZINC000028703572 563074991 /nfs/dbraw/zinc/07/49/91/563074991.db2.gz ZFWLXTPDKRBCNN-FQEVSTJZSA-N 1 2 490.951 4.220 1 0 JIAFLO O=C(NC1CC[NH+](Cc2ccc(OCC(F)(F)F)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000028884119 563084814 /nfs/dbraw/zinc/08/48/14/563084814.db2.gz OWIABVFDMTYMSY-UHFFFAOYSA-N 1 2 496.432 4.407 1 0 JIAFLO Nc1nc(NCc2ccc(CNS(=O)(=O)c3cccc4ccccc43)cc2)[nH+]c2ccccc12 ZINC000034801991 563115855 /nfs/dbraw/zinc/11/58/55/563115855.db2.gz BQPOIGDBRGRIAO-UHFFFAOYSA-N 1 2 469.570 4.456 1 0 JIAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1 ZINC000034986353 563117901 /nfs/dbraw/zinc/11/79/01/563117901.db2.gz GGJZKBOTGABDOQ-HXUWFJFHSA-N 1 2 484.629 4.208 1 0 JIAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)nc3)c2cc1OC ZINC000035998852 563121860 /nfs/dbraw/zinc/12/18/60/563121860.db2.gz VNBTUVIGSBDLHI-UHFFFAOYSA-N 1 2 474.542 4.495 1 0 JIAFLO COc1ccc(Cl)cc1N1CC[NH+](CCn2c(C)nc3c4ccccc4sc3c2=O)CC1 ZINC000040585122 563146756 /nfs/dbraw/zinc/14/67/56/563146756.db2.gz LGOXMVBGBCZVNL-UHFFFAOYSA-N 1 2 469.010 4.404 1 0 JIAFLO CCn1cc(-c2c[nH+]c(N3CCC(C(C)(C)O)CC3)c(C)c2)c2cc(OC)c(OC)cc2c1=O ZINC000043203204 563168555 /nfs/dbraw/zinc/16/85/55/563168555.db2.gz UOGNKSMEJUKYIC-UHFFFAOYSA-N 1 2 465.594 4.396 1 0 JIAFLO C/C=C(\C)C(=O)O[C@@]1(C)CC=C[C@@H](c2ccc(N)[nH+]c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594677 291518377 /nfs/dbraw/zinc/51/83/77/291518377.db2.gz QSRKNGJPMLHTHH-UKKKGYNPSA-N 1 2 458.514 4.456 1 0 biogenic,in-vitro JIAFLO COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CC[NH+](C)CC1 ZINC000013441435 562963355 /nfs/dbraw/zinc/96/33/55/562963355.db2.gz ZINLARKOVIPOJW-UHFFFAOYSA-N 1 2 466.028 4.424 1 0 JIAFLO Nc1nc(N)c(-c2ccc(NC(=O)NCc3ccccc3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000014970751 563009622 /nfs/dbraw/zinc/00/96/22/563009622.db2.gz CRWVLECQBDATTM-UHFFFAOYSA-N 1 2 454.534 4.347 1 0 JIAFLO Fc1ccc([C@@H]2C[C@@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000022441348 563016980 /nfs/dbraw/zinc/01/69/80/563016980.db2.gz PBFXTDGYIRQFSK-LADGPHEKSA-N 1 2 456.606 4.151 1 0 JIAFLO O[C@@H](COc1ccc2cccnc2c1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934080 563018645 /nfs/dbraw/zinc/01/86/45/563018645.db2.gz HKYYWQRYCVLVFC-AREMUKBSSA-N 1 2 453.586 4.382 1 0 JIAFLO c1csc([C@@H](c2ccccc2)[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)n1 ZINC000026506765 563029476 /nfs/dbraw/zinc/02/94/76/563029476.db2.gz DXCNVFADSDJNTL-JOCHJYFZSA-N 1 2 453.575 4.184 1 0 JIAFLO Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCC[NH+]2CCOCC2)c2ccccc12 ZINC000026833870 563036449 /nfs/dbraw/zinc/03/64/49/563036449.db2.gz DYRRBMLFLLRLKB-UHFFFAOYSA-N 1 2 451.571 4.226 1 0 JIAFLO CS(=O)(=O)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CC[NH+]2CC3)cc1 ZINC000028522802 563066620 /nfs/dbraw/zinc/06/66/20/563066620.db2.gz KOHYTAVMZIACOL-NHCUHLMSSA-N 1 2 493.423 4.107 1 0 JIAFLO CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(CCCCCc2nn[nH]n2)c1=O ZINC000028570362 563070745 /nfs/dbraw/zinc/07/07/45/563070745.db2.gz TZLWYMNCHSNKGL-UHFFFAOYSA-N 1 2 472.597 4.173 1 0 JIAFLO O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1cc[nH+]c(NCCCO)c1 ZINC000028951803 563087286 /nfs/dbraw/zinc/08/72/86/563087286.db2.gz IHZBPVIBWDITMK-UHFFFAOYSA-N 1 2 456.449 4.062 1 0 JIAFLO Cc1ccc(/C=C2/Sc3ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc3NC2=O)cc1 ZINC000032975909 563109959 /nfs/dbraw/zinc/10/99/59/563109959.db2.gz UDSNFGLUSKDPJU-XQNSMLJCSA-N 1 2 456.571 4.438 3 0 JIAFLO O=C(C[C@@H]1CCCCN1c1cc(-c2ccccc2)nc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000035275885 563119843 /nfs/dbraw/zinc/11/98/43/563119843.db2.gz GBJQTVOLZGSIES-QFIPXVFZSA-N 1 2 496.571 4.123 1 0 JIAFLO COC(=O)[C@]1(CC(C)C)[NH2+][C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386446 563128692 /nfs/dbraw/zinc/12/86/92/563128692.db2.gz NLZRMBSEAKHLAG-QTDDQOEGSA-N 1 2 489.399 4.494 3 0 JIAFLO CN(C)c1[nH+]c2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2n1CCO ZINC000040575952 563146422 /nfs/dbraw/zinc/14/64/22/563146422.db2.gz RJZWWGQFGCBYKV-UHFFFAOYSA-N 1 2 465.966 4.176 1 0 JIAFLO Cc1ccc(N2CC[NH+](C[C@H](O)COc3cccc4c3C(=O)[C@@H](Cc3ccccc3)C4)CC2)c(C)c1 ZINC000053151244 563205079 /nfs/dbraw/zinc/20/50/79/563205079.db2.gz GRSVKUQNILOHQT-SVBPBHIXSA-N 1 2 484.640 4.463 1 0 JIAFLO OC[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c2ncnc3NCc2ccco2)O1 ZINC000061897432 563209822 /nfs/dbraw/zinc/20/98/22/563209822.db2.gz AZQSZUDSIAZBIK-LOSJGSFVSA-N 1 2 496.571 4.090 3 0 JIAFLO OC[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c2ncnc3NCc2ccco2)O1 ZINC000061897432 563209823 /nfs/dbraw/zinc/20/98/23/563209823.db2.gz AZQSZUDSIAZBIK-LOSJGSFVSA-N 1 2 496.571 4.090 3 0 JIAFLO C/C=C(\CCO)C(=O)O[C@]1(C)CCC[C@@H](c2cc[nH+]c(N)c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594668 560064333 /nfs/dbraw/zinc/06/43/33/560064333.db2.gz OCTILYPJAXQGIL-VSKXIXGRSA-N 1 2 490.556 4.042 1 0 biogenic,in-vitro JIAFLO Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(Cc3[nH]cc[nH+]3)C2=O)c1 ZINC000000605806 562918722 /nfs/dbraw/zinc/91/87/22/562918722.db2.gz MDZMEVFYQVYKPS-VWLOTQADSA-N 1 2 464.529 4.250 1 0 JIAFLO CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CC[NH+](C)CC3)ccc21 ZINC000003962827 562931085 /nfs/dbraw/zinc/93/10/85/562931085.db2.gz LFXPBNDNUNSBSH-UHFFFAOYSA-N 1 2 462.619 4.430 1 0 JIAFLO COc1ccccc1N1CC[NH+](C[C@H](O)COc2ccccc2C(=O)CCc2ccccc2)CC1 ZINC000013529321 562972103 /nfs/dbraw/zinc/97/21/03/562972103.db2.gz DZZBQXHAEAPAHL-DEOSSOPVSA-N 1 2 474.601 4.073 1 0 JIAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1[C@H]2O ZINC000013612815 562979692 /nfs/dbraw/zinc/97/96/92/562979692.db2.gz VOOWEWAZTQUSGI-HHHXNRCGSA-N 1 2 469.541 4.308 1 0 JIAFLO Nc1nc(N)c(-c2ccc(NC(=O)NCCc3ccccc3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000014970762 563009654 /nfs/dbraw/zinc/00/96/54/563009654.db2.gz LGGIVTCQXBEAOP-UHFFFAOYSA-N 1 2 468.561 4.389 1 0 JIAFLO CCOC(=O)c1c(Cn2cc[nH+]c2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1 ZINC000027560263 563046759 /nfs/dbraw/zinc/04/67/59/563046759.db2.gz HGVSKXUTMQYJJX-UHFFFAOYSA-N 1 2 477.517 4.358 1 0 JIAFLO CN(C)c1ccc(CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000027991944 563053998 /nfs/dbraw/zinc/05/39/98/563053998.db2.gz BXMOASUHWDVRIC-MUUNZHRXSA-N 1 2 475.036 4.376 1 0 JIAFLO CN(C)c1ccc(CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000027991949 563054034 /nfs/dbraw/zinc/05/40/34/563054034.db2.gz BXMOASUHWDVRIC-NDEPHWFRSA-N 1 2 475.036 4.376 1 0 JIAFLO COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1 ZINC000028604365 563071557 /nfs/dbraw/zinc/07/15/57/563071557.db2.gz SBMCCHBYCKTJRR-VWLOTQADSA-N 1 2 488.628 4.381 1 0 JIAFLO O=C(N[C@H]1CCc2nn(-c3cc[nH+]c4cc(Cl)ccc43)cc2C1)c1ccc2c(c1)NC(=O)CS2 ZINC000028817390 563079772 /nfs/dbraw/zinc/07/97/72/563079772.db2.gz GHIYDJVXSNSHLI-KRWDZBQOSA-N 1 2 489.988 4.405 1 0 JIAFLO Cn1cc[nH+]c1-c1ccc(N2CC[C@@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000028979417 563090314 /nfs/dbraw/zinc/09/03/14/563090314.db2.gz AKTKFZRKASJNAZ-OAQYLSRUSA-N 1 2 498.967 4.117 1 0 JIAFLO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N[C@@H]1CCc2ccccc2[C@@H]1Cc1cccnc1 ZINC000029399954 563102471 /nfs/dbraw/zinc/10/24/71/563102471.db2.gz ZKNCAYYYRHDGGY-IZZNHLLZSA-N 1 2 495.627 4.231 1 0 JIAFLO COc1ccc(NS(C)(=O)=O)cc1C[N@@H+]1CCC(=O)[C@H](C(c2ccccc2)c2ccccc2)C1 ZINC000034000599 563111606 /nfs/dbraw/zinc/11/16/06/563111606.db2.gz OUZIRKFLOMRWDA-XMMPIXPASA-N 1 2 478.614 4.290 1 0 JIAFLO COc1ccc(NS(C)(=O)=O)cc1C[N@H+]1CCC(=O)[C@H](C(c2ccccc2)c2ccccc2)C1 ZINC000034000599 563111608 /nfs/dbraw/zinc/11/16/08/563111608.db2.gz OUZIRKFLOMRWDA-XMMPIXPASA-N 1 2 478.614 4.290 1 0 JIAFLO COc1ccccc1N1CC[NH+](CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1 ZINC000034801007 563115479 /nfs/dbraw/zinc/11/54/79/563115479.db2.gz HGOSOJPKSWUKED-UHFFFAOYSA-N 1 2 454.574 4.203 1 0 JIAFLO COc1ccc(NS(=O)(=O)c2ccc(-c3ccsc3)s2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000035998638 563121822 /nfs/dbraw/zinc/12/18/22/563121822.db2.gz BVKNDVFYWUCVFR-GASCZTMLSA-N 1 2 463.650 4.473 1 0 JIAFLO C[C@H]1Nc2[nH+]cnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382434 563128046 /nfs/dbraw/zinc/12/80/46/563128046.db2.gz PMFMEPFEVKMNIP-OAHLLOKOSA-N 1 2 464.367 4.149 3 0 JIAFLO COc1cc2nc(N3CCC([N@@H+]4CCC[C@@H](CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040425373 563143134 /nfs/dbraw/zinc/14/31/34/563143134.db2.gz VQVJOORGRHBCAX-HXUWFJFHSA-N 1 2 497.684 4.455 1 0 JIAFLO COc1cc2nc(N3CCC([N@H+]4CCC[C@@H](CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040425373 563143136 /nfs/dbraw/zinc/14/31/36/563143136.db2.gz VQVJOORGRHBCAX-HXUWFJFHSA-N 1 2 497.684 4.455 1 0 JIAFLO C[C@H](O)CNc1nc(-n2ccnc2-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cc[nH+]1 ZINC000049045966 563199370 /nfs/dbraw/zinc/19/93/70/563199370.db2.gz QROWMFLKOGRSMO-HNNXBMFYSA-N 1 2 482.466 4.393 1 0 JIAFLO Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCC[NH+]1CCOCC1 ZINC000049051677 563200104 /nfs/dbraw/zinc/20/01/04/563200104.db2.gz LJEPLYOCNVFFJU-UHFFFAOYSA-N 1 2 474.483 4.069 1 0 JIAFLO Cc1ccccc1NC(=O)C[NH+]1CCN(c2nnc(Cc3ccccc3)c3ccccc32)CC1 ZINC000058482626 563206584 /nfs/dbraw/zinc/20/65/84/563206584.db2.gz MNAOHOLITMDEGH-UHFFFAOYSA-N 1 2 451.574 4.290 1 0 JIAFLO COc1cc(C=C2C(=O)N([C@@H](C)c3ccc(F)cc3)C(=N)NC2(C)C)ccc1-n1c[nH+]c(C)c1 ZINC000058584017 563207965 /nfs/dbraw/zinc/20/79/65/563207965.db2.gz GHENKTDSKXRLKR-WCEBZYJUSA-N 1 2 461.541 4.409 1 0 JIAFLO COCCCN=C1NC(=Cc2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1 ZINC000058591599 563208200 /nfs/dbraw/zinc/20/82/00/563208200.db2.gz HAOZYCZGGXDUON-CSMVZQPBSA-N 1 2 491.567 4.255 1 0 JIAFLO Cc1ccc(F)cc1NC(=O)C[NH+]1CCN(c2nnc(Cc3ccccc3)c3ccccc32)CC1 ZINC000058603832 563208436 /nfs/dbraw/zinc/20/84/36/563208436.db2.gz TXDAYGPAZJWHJL-UHFFFAOYSA-N 1 2 469.564 4.429 1 0 JIAFLO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)cc1 ZINC000061921150 563210930 /nfs/dbraw/zinc/21/09/30/563210930.db2.gz NFBKIFSAVSELMM-GBXCKJPGSA-N 1 2 493.654 4.167 3 0 JIAFLO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)cc1 ZINC000061921150 563210931 /nfs/dbraw/zinc/21/09/31/563210931.db2.gz NFBKIFSAVSELMM-GBXCKJPGSA-N 1 2 493.654 4.167 3 0 JIAFLO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1CC1CCCCC1 ZINC000013813382 562996049 /nfs/dbraw/zinc/99/60/49/562996049.db2.gz KRVAMXVIPMAUPF-HXUWFJFHSA-N 1 2 481.460 4.293 1 0 JIAFLO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1CC1CCCCC1 ZINC000013813382 562996050 /nfs/dbraw/zinc/99/60/50/562996050.db2.gz KRVAMXVIPMAUPF-HXUWFJFHSA-N 1 2 481.460 4.293 1 0 JIAFLO CCOC(=O)c1cc(CCn2c[nH+]c3c2NC=NC[C@H]3O)c2c(c1OCc1ccccc1)CCCC2 ZINC000013861953 563002651 /nfs/dbraw/zinc/00/26/51/563002651.db2.gz AXCDYZWOZNCTII-XMMPIXPASA-N 1 2 488.588 4.248 1 0 JIAFLO Cc1c2c(c(C)c(O)c1C)[C@@H](C[N@H+](C)CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000013912051 563004529 /nfs/dbraw/zinc/00/45/29/563004529.db2.gz ICIVVTHCJYUIFR-RTWAWAEBSA-N 1 2 498.645 4.477 1 0 JIAFLO Cc1c2c(c(C)c(O)c1C)[C@@H](C[N@@H+](C)CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000013912051 563004531 /nfs/dbraw/zinc/00/45/31/563004531.db2.gz ICIVVTHCJYUIFR-RTWAWAEBSA-N 1 2 498.645 4.477 1 0 JIAFLO Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCC(CO)CC3)[nH+]c(C)n2)s1 ZINC000014952227 563007230 /nfs/dbraw/zinc/00/72/30/563007230.db2.gz VPMWKVFVQULRSZ-UHFFFAOYSA-N 1 2 473.002 4.408 1 0 JIAFLO O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000014959450 563008272 /nfs/dbraw/zinc/00/82/72/563008272.db2.gz NBJDYXUVUUDMDA-QFIPXVFZSA-N 1 2 481.587 4.380 1 0 JIAFLO COc1ccc(Cl)cc1CN1CC[NH+]([C@@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927157 563017825 /nfs/dbraw/zinc/01/78/25/563017825.db2.gz BTFSLEXEAAFSHO-JOCHJYFZSA-N 1 2 454.014 4.149 1 0 JIAFLO CN1CCN(CC[NH+]2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940756 563019652 /nfs/dbraw/zinc/01/96/52/563019652.db2.gz WJBHURQUCWQCQY-LADGPHEKSA-N 1 2 456.993 4.041 1 0 JIAFLO O=C1NCCN1CCCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940784 563019705 /nfs/dbraw/zinc/01/97/05/563019705.db2.gz VAEVQHTXJSLDAA-LADGPHEKSA-N 1 2 456.993 4.089 1 0 JIAFLO Fc1ccc([C@H]2C[C@H](N3CC[NH+](CCN4CCCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026379140 563026519 /nfs/dbraw/zinc/02/65/19/563026519.db2.gz ORMXDSNFIZOXNW-VWNXMTODSA-N 1 2 456.606 4.151 1 0 JIAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3ccc(F)cc32)CC1)Nc1ccc2c(c1)-c1ccccc1[C@H]2O ZINC000028115881 563056554 /nfs/dbraw/zinc/05/65/54/563056554.db2.gz LXBHBVQRDUGJIK-HHHXNRCGSA-N 1 2 487.531 4.448 1 0 JIAFLO O=c1[nH]c2c3ccccc3sc2c(=O)n1CC[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000028604170 563071524 /nfs/dbraw/zinc/07/15/24/563071524.db2.gz CLMAYMICDQACRV-UHFFFAOYSA-N 1 2 475.401 4.034 1 0 JIAFLO CCOC(=O)c1ccc(COC[C@H](Cn2cc[nH+]c2)OCc2ccc(C(=O)OCC)cc2)cc1 ZINC000029343056 563101166 /nfs/dbraw/zinc/10/11/66/563101166.db2.gz VCSHSSAIOFVZTH-DEOSSOPVSA-N 1 2 466.534 4.039 1 0 JIAFLO CC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c4ccccc43)CC2)[nH+]c1 ZINC000043197968 563168400 /nfs/dbraw/zinc/16/84/00/563168400.db2.gz VMYLWTQRTGGVBK-UHFFFAOYSA-N 1 2 475.543 4.448 1 0 JIAFLO Cc1cnccc1/C=C/c1cccc(OCC[N@@H+]2CCc3ccc(S(C)(=O)=O)cc3CC2)c1 ZINC000045167412 563173120 /nfs/dbraw/zinc/17/31/20/563173120.db2.gz IGGLENYAMRGZBO-VOTSOKGWSA-N 1 2 462.615 4.444 1 0 JIAFLO Cc1cnccc1/C=C/c1cccc(OCC[N@H+]2CCc3ccc(S(C)(=O)=O)cc3CC2)c1 ZINC000045167412 563173122 /nfs/dbraw/zinc/17/31/22/563173122.db2.gz IGGLENYAMRGZBO-VOTSOKGWSA-N 1 2 462.615 4.444 1 0 JIAFLO COc1ccc(C2=NN(Cc3ccc(C[NH+]4CCC(=O)CC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC ZINC000045339705 563191145 /nfs/dbraw/zinc/19/11/45/563191145.db2.gz ZQJQVLFFFPAOBV-LOSJGSFVSA-N 1 2 487.600 4.198 1 0 JIAFLO Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCC[NH+]1CCOCC1 ZINC000049109490 563202096 /nfs/dbraw/zinc/20/20/96/563202096.db2.gz HQUFWKLMOPWCFI-UHFFFAOYSA-N 1 2 474.483 4.069 1 0 JIAFLO c1n[nH]cc1-c1cc2sc([C@@H]3COc4ccccc4C3)nc2c(OCC[NH+]2CCOCC2)c1 ZINC000049109591 563202117 /nfs/dbraw/zinc/20/21/17/563202117.db2.gz BPGCQVBRATWPPS-IBGZPJMESA-N 1 2 462.575 4.116 1 0 JIAFLO CCCCCC(=O)c1ccc(OCCC[NH+]2CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC2)cc1 ZINC000013444729 562963935 /nfs/dbraw/zinc/96/39/35/562963935.db2.gz TVAKGPNWRYKDTE-OAQYLSRUSA-N 1 2 489.657 4.276 1 0 JIAFLO COc1ccc(Cn2c[nH+]c3c2C[C@@H](CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C ZINC000013446949 562964325 /nfs/dbraw/zinc/96/43/25/562964325.db2.gz VGJGIWFFVOTPNK-VWLOTQADSA-N 1 2 481.596 4.326 1 0 JIAFLO COC(=O)[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446921 562964337 /nfs/dbraw/zinc/96/43/37/562964337.db2.gz CNWRHUHKXZGWJT-SANMLTNESA-N 1 2 465.553 4.190 1 0 JIAFLO Oc1ccc2c(c1)OCC1=C2[C@@H](c2ccc(OCC[NH+]3CCOCC3)cc2)Oc2cc(O)ccc21 ZINC000013687321 562984548 /nfs/dbraw/zinc/98/45/48/562984548.db2.gz HHZVWPWCVTUAFM-MUUNZHRXSA-N 1 2 473.525 4.246 1 0 JIAFLO CCOC(=O)c1cc(CCn2c[nH+]c3c2NC=NC[C@@H]3O)c2c(c1OCc1ccccc1)CCCC2 ZINC000013861952 563002696 /nfs/dbraw/zinc/00/26/96/563002696.db2.gz AXCDYZWOZNCTII-DEOSSOPVSA-N 1 2 488.588 4.248 1 0 JIAFLO O=C1NCCCN1CC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022441357 563016972 /nfs/dbraw/zinc/01/69/72/563016972.db2.gz HSNXEFAUYFXJAP-LADGPHEKSA-N 1 2 456.993 4.089 1 0 JIAFLO O[C@H](COc1cccc2ncccc21)C[NH+]1CCN([C@@H](c2cccs2)c2ccccc2)CC1 ZINC000022934366 563018827 /nfs/dbraw/zinc/01/88/27/563018827.db2.gz MKUYHJWPFUGRPG-WXVAWEFUSA-N 1 2 459.615 4.443 1 0 JIAFLO CCN1CCN(CC[NH+]2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940759 563019596 /nfs/dbraw/zinc/01/95/96/563019596.db2.gz SFPIUNVSVANBEJ-UKILVPOCSA-N 1 2 471.020 4.431 1 0 JIAFLO O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@@H](CCc2ccccc2)C1 ZINC000025983510 563020932 /nfs/dbraw/zinc/02/09/32/563020932.db2.gz OFZIKAGJMKZCGO-DEOSSOPVSA-N 1 2 488.613 4.328 1 0 JIAFLO O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@@H](CCc2ccccc2)C1 ZINC000025983510 563020933 /nfs/dbraw/zinc/02/09/33/563020933.db2.gz OFZIKAGJMKZCGO-DEOSSOPVSA-N 1 2 488.613 4.328 1 0 JIAFLO O=C1NCCCN1CC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026661603 563032828 /nfs/dbraw/zinc/03/28/28/563032828.db2.gz HSNXEFAUYFXJAP-ISKFKSNPSA-N 1 2 456.993 4.089 1 0 JIAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(N[C@H](CO)Cc4ccc(Cl)cc4)cc[nH]c3=O)[nH]c21 ZINC000028893658 563085393 /nfs/dbraw/zinc/08/53/93/563085393.db2.gz NOTYZJDDBQLRNQ-SFHVURJKSA-N 1 2 474.952 4.081 1 0 JIAFLO C[NH+](C)CCC1=CC(C)(C)c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn43)cc21 ZINC000040403300 563139744 /nfs/dbraw/zinc/13/97/44/563139744.db2.gz MSPPUSLIWYQHCW-UHFFFAOYSA-N 1 2 451.017 4.476 1 0 JIAFLO Cc1cc(C)cc(Oc2c(I)c(=O)[nH]c(C)c2C[NH+]2CCSCC2)c1 ZINC000045245977 563181898 /nfs/dbraw/zinc/18/18/98/563181898.db2.gz KMTZMUSKVDWBJT-UHFFFAOYSA-N 1 2 470.376 4.246 1 0 JIAFLO Cc1ccc(N2CC[NH+](C[C@@H](O)COc3cccc4c3C(=O)[C@@H](Cc3ccccc3)C4)CC2)c(C)c1 ZINC000053151245 563205083 /nfs/dbraw/zinc/20/50/83/563205083.db2.gz GRSVKUQNILOHQT-RRPNLBNLSA-N 1 2 484.640 4.463 1 0 JIAFLO