smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CCN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000000933121 561675605 /nfs/dbraw/zinc/67/56/05/561675605.db2.gz URDVDKMYTJHRPJ-UHFFFAOYSA-N 0 0 525.048 3.438 1 0 KGAFRN [NH3+][C@@H](Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccc(=O)[nH]n3)c2)c(Br)c1)C(=O)[O-] ZINC000001485059 561675935 /nfs/dbraw/zinc/67/59/35/561675935.db2.gz BPCRJQJRJFLQHV-INIZCTEOSA-N 0 0 539.180 3.338 1 0 KGAFRN C[C@@H](n1cnc2cc(I)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000001486504 561676005 /nfs/dbraw/zinc/67/60/05/561676005.db2.gz YVSHSNVCDHMWRD-MPBGBICISA-N 0 0 523.281 3.020 1 0 KGAFRN O=C(N1CCN(c2ccncc2Cl)CC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000001489678 561676167 /nfs/dbraw/zinc/67/61/67/561676167.db2.gz DPCVNBMASHOBQO-UHFFFAOYSA-N 0 0 517.961 3.002 1 0 KGAFRN COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C ZINC000001491200 561676235 /nfs/dbraw/zinc/67/62/35/561676235.db2.gz FDOSHTFSNUWZRF-UHFFFAOYSA-N 0 0 513.348 3.021 1 0 KGAFRN Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O ZINC000001546586 561677292 /nfs/dbraw/zinc/67/72/92/561677292.db2.gz JESUGKJWOCLEPF-QQUHFGKPSA-N 0 0 527.470 3.086 1 0 KGAFRN Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O ZINC000001546587 561677276 /nfs/dbraw/zinc/67/72/76/561677276.db2.gz LBODADFUSMWQAZ-ZFVIERPKSA-N 0 0 541.497 3.224 1 0 KGAFRN COC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1 ZINC000001550235 561677406 /nfs/dbraw/zinc/67/74/06/561677406.db2.gz YGRSMPVCBHOYMS-HSZRJFAPSA-N 0 0 569.549 3.170 1 0 in-vivo KGAFRN COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3[nH]c(N)[nH+]c3c2)n1 ZINC000001552821 561677567 /nfs/dbraw/zinc/67/75/67/561677567.db2.gz GCOUBMRQKZVBLN-OAQYLSRUSA-N 0 0 546.584 3.303 1 0 KGAFRN COc1nc(=O)n(CO[C@H](CO)CN2C(=O)c3ccccc3C2=O)cc1Cc1cccc(OCc2ccccc2)c1 ZINC000001617229 561677700 /nfs/dbraw/zinc/67/77/00/561677700.db2.gz SPIQCAZTDLEAJN-VWLOTQADSA-N 0 0 555.587 3.053 1 0 KGAFRN COC(=O)C(O)=C(C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O ZINC000001631010 561677940 /nfs/dbraw/zinc/67/79/40/561677940.db2.gz ZMPULCWOJZYSCO-HXUWFJFHSA-N 0 0 566.353 3.494 1 0 KGAFRN O=C(n1c(=O)n(-c2ccc(Cl)cc2)c(=O)n1C(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000001645253 561678324 /nfs/dbraw/zinc/67/83/24/561678324.db2.gz BFMXGJBABMNUCT-UHFFFAOYSA-N 0 0 502.352 3.475 1 0 KGAFRN NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1Cl ZINC000001655060 561678745 /nfs/dbraw/zinc/67/87/45/561678745.db2.gz JTAPTZHOGDIFQE-UHFFFAOYSA-N 0 0 508.192 3.239 1 0 KGAFRN O=C(CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1)NN1C(=O)c2ccccc2C1=O ZINC000001660380 561679143 /nfs/dbraw/zinc/67/91/43/561679143.db2.gz LHWRKXRBLICGLE-UHFFFAOYSA-N 0 0 596.406 3.469 1 0 KGAFRN CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001660583 561679091 /nfs/dbraw/zinc/67/90/91/561679091.db2.gz FWCLBJMXRRMPGA-LOSJGSFVSA-N 0 0 505.527 3.434 1 0 KGAFRN CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](Oc2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001660584 561679131 /nfs/dbraw/zinc/67/91/31/561679131.db2.gz FWCLBJMXRRMPGA-DQEYMECFSA-N 0 0 505.527 3.434 1 0 KGAFRN CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](Oc2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000001660585 561679123 /nfs/dbraw/zinc/67/91/23/561679123.db2.gz FWCLBJMXRRMPGA-JWQCQUIFSA-N 0 0 505.527 3.434 1 0 KGAFRN CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000001660586 561679063 /nfs/dbraw/zinc/67/90/63/561679063.db2.gz FWCLBJMXRRMPGA-RPBOFIJWSA-N 0 0 505.527 3.434 1 0 KGAFRN NS(=O)(=O)c1ccc(-n2c(=O)c3cc(I)ccc3nc2-c2cccs2)cc1 ZINC000001663523 561679346 /nfs/dbraw/zinc/67/93/46/561679346.db2.gz XCCVNECOLPVDDK-UHFFFAOYSA-N 0 0 509.350 3.366 1 0 KGAFRN Cc1cn([C@@H]2C=C[C@@H](CO[P@@](=O)(OCC3=CC(=O)c4ccccc4C3=O)N(C)CCCCCl)O2)c(=O)[nH]c1=O ZINC000001663625 561679340 /nfs/dbraw/zinc/67/93/40/561679340.db2.gz TXENIGDHEOXUPT-DUXNNTESSA-N 0 0 577.958 3.396 1 0 KGAFRN O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O2)cc1F ZINC000001855858 561679641 /nfs/dbraw/zinc/67/96/41/561679641.db2.gz IBTKQXCOBNNMMN-VGMNWLOBSA-N 0 0 588.951 3.222 1 0 KGAFRN CCCCc1ccc(CN(C)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001887275 561679994 /nfs/dbraw/zinc/67/99/94/561679994.db2.gz GAOZGMHPQQMRHE-UHFFFAOYSA-N 0 0 506.632 3.478 1 0 KGAFRN CCCCc1nc(C)c(CC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001890623 561679932 /nfs/dbraw/zinc/67/99/32/561679932.db2.gz FGMTYUVVFDDGAY-UHFFFAOYSA-N 0 0 527.629 3.191 1 0 KGAFRN COC(=O)c1ccc2oc(C(=O)[C@@H](Cc3ccccc3)NC(=O)Cn3c(-c4cccc(OC)c4)ncc(N)c3=O)nc2c1 ZINC000002002838 561680419 /nfs/dbraw/zinc/68/04/19/561680419.db2.gz JBVRJKUPBUZDDJ-XMMPIXPASA-N 0 0 581.585 3.039 1 0 KGAFRN Cn1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5cn(C)c(=N)nc5N)cc4)cc3)cc2)c(N)nc1=N ZINC000003621598 561682083 /nfs/dbraw/zinc/68/20/83/561682083.db2.gz KUGCRKUSHKHBQV-UHFFFAOYSA-N 0 0 560.622 3.116 1 0 KGAFRN CCOC(=O)C[C@@H]1O[P@](=O)(OC[C@H]2C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O2)Oc2cccc(Cl)c21 ZINC000003637049 561682107 /nfs/dbraw/zinc/68/21/07/561682107.db2.gz YOLJQHZMNWACNZ-NOKQNXIRSA-N 0 0 512.839 3.180 1 0 KGAFRN O=C(Nc1nccs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000003640142 561682247 /nfs/dbraw/zinc/68/22/47/561682247.db2.gz WLNDGPAAYPIAQM-UHFFFAOYSA-N 0 0 505.531 3.183 1 0 KGAFRN Cc1cc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c32)on1 ZINC000003648868 561682259 /nfs/dbraw/zinc/68/22/59/561682259.db2.gz OVXDQOLMORJYCT-UHFFFAOYSA-N 0 0 503.490 3.023 1 0 KGAFRN COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1 ZINC000003660323 561682282 /nfs/dbraw/zinc/68/22/82/561682282.db2.gz WLWIHRXVYJONEJ-UHFFFAOYSA-N 0 0 515.551 3.381 1 0 KGAFRN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C ZINC000003787184 561682363 /nfs/dbraw/zinc/68/23/63/561682363.db2.gz LPPLYAFRXXVJEO-KKUMJFAQSA-N 0 0 515.520 3.434 1 0 KGAFRN COc1cc(F)c2nccc([C@@H](O)CN3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000003817077 561683000 /nfs/dbraw/zinc/68/30/00/561683000.db2.gz QADVLLAVDNVSTJ-HKBOAZHASA-N 0 0 515.586 3.057 1 0 KGAFRN CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1 ZINC000003833854 561683625 /nfs/dbraw/zinc/68/36/25/561683625.db2.gz CGBDAHCDSVOMCF-FYZVQMPESA-N 0 0 631.751 3.226 1 0 in-vivo KGAFRN NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)[O-])c1 ZINC000003834123 561683744 /nfs/dbraw/zinc/68/37/44/561683744.db2.gz UEBUXFJINJUMIY-RRPNLBNLSA-N 0 0 556.644 3.052 1 0 KGAFRN NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C=C2C(=O)[O-])c1 ZINC000003834138 561683745 /nfs/dbraw/zinc/68/37/45/561683745.db2.gz XTBXNIPLQUKJMI-SANMLTNESA-N 0 0 554.628 3.481 1 0 KGAFRN CCCCS(=O)(=O)N[C@H](CCCc1ccc2c(c1)c(=O)n(CCC1CC[NH2+]CC1)c(=O)n2Cc1ccccc1)C(=O)[O-] ZINC000003842591 561683978 /nfs/dbraw/zinc/68/39/78/561683978.db2.gz CMPNEPDGENSXNT-HHHXNRCGSA-N 0 0 598.766 3.097 1 0 KGAFRN CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000003842620 561683965 /nfs/dbraw/zinc/68/39/65/561683965.db2.gz ZESJWRQEKWRHME-SANMLTNESA-N 0 0 569.666 3.496 1 0 KGAFRN CCOc1cc2nc(N3CCOCC3)nc(N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)c2cc1OCC ZINC000003842921 560190285 /nfs/dbraw/zinc/19/02/85/560190285.db2.gz MXOWYPVUVPQDNZ-UHFFFAOYSA-N 0 0 574.682 3.427 1 0 in-vitro KGAFRN Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O ZINC000003842951 561684164 /nfs/dbraw/zinc/68/41/64/561684164.db2.gz NUNGDKUJSAHDEV-DEOSSOPVSA-N 0 0 594.018 3.394 1 0 KGAFRN CC(C)[C@@H](NC(=O)Cn1c(=O)c(NC(=O)OCC(F)(F)F)cnc1-c1ccccc1)C(=O)C(F)(F)F ZINC000003842971 561684118 /nfs/dbraw/zinc/68/41/18/561684118.db2.gz SDJJCNOHFIHVDP-OAHLLOKOSA-N 0 0 522.402 3.293 1 0 KGAFRN CC(C)[C@@H](NC(=O)Cn1c(=O)c(NC(=O)OCC(F)(F)F)cnc1-c1cccs1)C(=O)C(F)(F)F ZINC000003842972 561684158 /nfs/dbraw/zinc/68/41/58/561684158.db2.gz FQHDDGKLQWGBMI-CYBMUJFWSA-N 0 0 528.431 3.355 1 0 KGAFRN COC(=O)[C@]1(C)Nc2c(c3c(cc2O)N(C(=O)c2cc4cc(OC)c(OC)c(OC)c4[nH]2)C[C@H]3C)C1=O ZINC000003872392 560190959 /nfs/dbraw/zinc/19/09/59/560190959.db2.gz WQAYQZWERWNDPV-RPHGYIDUSA-N 0 0 509.515 3.203 1 0 in-vitro KGAFRN CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000003914282 561684386 /nfs/dbraw/zinc/68/43/86/561684386.db2.gz NQXSBCTYTMQGGJ-ICAZUDSDSA-N 0 0 689.854 3.466 1 0 KGAFRN CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O ZINC000003914690 561684557 /nfs/dbraw/zinc/68/45/57/561684557.db2.gz NDENPPYDSJTEJR-MYHRABSESA-N 0 0 654.809 3.230 1 0 KGAFRN COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)C(C)(C)C)C2)cc(OC)c1OC ZINC000003914861 561684506 /nfs/dbraw/zinc/68/45/06/561684506.db2.gz BXIGZIXGNMVVFJ-FQEVSTJZSA-N 0 0 588.654 3.294 1 0 KGAFRN CCCCNC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003914863 561684508 /nfs/dbraw/zinc/68/45/08/561684508.db2.gz KFLCKESTWZJUOI-NRFANRHFSA-N 0 0 603.669 3.231 1 0 KGAFRN COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)NC(C)(C)C)C2)cc(OC)c1OC ZINC000003914867 561684514 /nfs/dbraw/zinc/68/45/14/561684514.db2.gz SOMBNBNRGKHTPF-FQEVSTJZSA-N 0 0 603.669 3.230 1 0 KGAFRN COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)NCCC(C)C)C2)cc(OC)c1OC ZINC000003914870 561684503 /nfs/dbraw/zinc/68/45/03/561684503.db2.gz DFMYYPWUKJDYRZ-QFIPXVFZSA-N 0 0 617.696 3.477 1 0 KGAFRN CC[C@@H](C)CNC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003914872 561684579 /nfs/dbraw/zinc/68/45/79/561684579.db2.gz OQXNKIVBKDLXLO-KNQAVFIVSA-N 0 0 617.696 3.477 1 0 KGAFRN CSC[C@H](NC(=O)COc1cccc2cnccc21)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C ZINC000003915520 561684785 /nfs/dbraw/zinc/68/47/85/561684785.db2.gz AHWCYDXQIXZVRK-RPQLRNILSA-N 0 0 695.908 3.145 1 0 in-vivo KGAFRN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O ZINC000003915854 561684894 /nfs/dbraw/zinc/68/48/94/561684894.db2.gz YLHWBQKQACUIES-HHIXDIKQSA-N 0 0 740.989 3.415 1 0 KGAFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@@H](Cc3c[nH]cn3)C1=O)C2 ZINC000003915912 561684920 /nfs/dbraw/zinc/68/49/20/561684920.db2.gz ULDLMDSZWNDNIE-WEVHYVHOSA-N 0 0 565.740 3.377 1 0 KGAFRN Cc1c(=O)c2cccc(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)c2oc1-c1ccccc1 ZINC000003917684 561685354 /nfs/dbraw/zinc/68/53/54/561685354.db2.gz UYZCRXKULSDXTA-UHFFFAOYSA-N 0 0 638.681 3.010 1 0 KGAFRN 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/nfs/dbraw/zinc/68/58/67/561685867.db2.gz RHADMHOBZRGRTJ-OIFRRMEBSA-N 0 0 609.727 3.068 1 0 KGAFRN CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1 ZINC000003922690 561686042 /nfs/dbraw/zinc/68/60/42/561686042.db2.gz WOVROQCAJRMPKP-MNUOIFNESA-N 0 0 523.678 3.455 1 0 KGAFRN O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 ZINC000003922902 561686027 /nfs/dbraw/zinc/68/60/27/561686027.db2.gz QOVZWOLNSYSRRS-RDWPMWLKSA-N 0 0 710.575 3.353 1 0 KGAFRN COCCCOc1cc(C[C@@H](C[C@H](NC(C)=O)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC ZINC000003926524 561686821 /nfs/dbraw/zinc/68/68/21/561686821.db2.gz VCFHYFVMIMKBHH-FWEHEUNISA-N 0 0 593.806 3.471 1 0 KGAFRN CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O ZINC000003926753 561686790 /nfs/dbraw/zinc/68/67/90/561686790.db2.gz KHDJJHQOPWRTEH-SGHQFWFTSA-N 0 0 616.759 3.265 1 0 KGAFRN 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CCCc1nc(C)n2c(=O)n(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013737981 561725708 /nfs/dbraw/zinc/72/57/08/561725708.db2.gz KDVUBEGBXWLUDF-UHFFFAOYSA-N 0 0 512.574 3.153 1 0 KGAFRN CCCc1nc(C)n2nc(S(=O)(=O)N(C)C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013737986 561725685 /nfs/dbraw/zinc/72/56/85/561725685.db2.gz XXJCQFFQFGZDEG-UHFFFAOYSA-N 0 0 517.619 3.073 1 0 KGAFRN CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)C(F)(F)C(F)(F)F ZINC000013739992 561725906 /nfs/dbraw/zinc/72/59/06/561725906.db2.gz MVLNSZDNXAOLPJ-KSZLIROESA-N 0 0 519.511 3.340 1 0 KGAFRN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C ZINC000013739993 561725913 /nfs/dbraw/zinc/72/59/13/561725913.db2.gz MVLNSZDNXAOLPJ-BZSNNMDCSA-N 0 0 519.511 3.340 1 0 KGAFRN CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nccs1 ZINC000013740111 561725951 /nfs/dbraw/zinc/72/59/51/561725951.db2.gz XTHFEVLNTGTBKU-ACRUOGEOSA-N 0 0 514.648 3.409 1 0 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519.642 3.232 1 0 KGAFRN COc1ccc(OC[C@H](O)CN2CCN([C@H](CNC(=O)c3ccccc3OC)c3ccccc3)CC2)cc1 ZINC000026168145 561769471 /nfs/dbraw/zinc/76/94/71/561769471.db2.gz LTJWHBFHFPCPBT-UFHPHHKVSA-N 0 0 519.642 3.232 1 0 KGAFRN CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000026168318 561769623 /nfs/dbraw/zinc/76/96/23/561769623.db2.gz ZFZOHFAASQHWER-OLUZHXLYSA-N 0 0 697.789 3.337 1 0 KGAFRN Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4ccc(F)cc4F)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 ZINC000026169216 561769722 /nfs/dbraw/zinc/76/97/22/561769722.db2.gz ZVHQATXMFGJXIH-UHFFFAOYSA-N 0 0 633.656 3.461 1 0 KGAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000026170866 561769878 /nfs/dbraw/zinc/76/98/78/561769878.db2.gz MJOJSHOTYWABPR-HNPKZYAISA-N 0 0 537.620 3.059 1 0 KGAFRN Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)c[nH]3)cn2C)cc1C(=O)NCCN1CCOCC1 ZINC000026171349 561770016 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561778588 /nfs/dbraw/zinc/77/85/88/561778588.db2.gz XAJHFOTXBBAOCU-DIPNUNPCSA-N 0 0 674.747 3.244 1 0 KGAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)cc(OCCN3CCOCC3)c2)cc1 ZINC000026277841 561778556 /nfs/dbraw/zinc/77/85/56/561778556.db2.gz XAJHFOTXBBAOCU-QNGWXLTQSA-N 0 0 674.747 3.244 1 0 KGAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C ZINC000026278373 561778751 /nfs/dbraw/zinc/77/87/51/561778751.db2.gz WIDGYARYZOZUDK-SETLSDDGSA-N 0 0 588.771 3.336 1 0 KGAFRN CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1 ZINC000026278576 561778756 /nfs/dbraw/zinc/77/87/56/561778756.db2.gz LQTJOPPTSIYEES-AREMUKBSSA-N 0 0 585.705 3.253 1 0 KGAFRN COc1cc(N2C(=O)c3ccc(C(=O)NC[C@@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc(OC)c1OC ZINC000026278844 561778759 /nfs/dbraw/zinc/77/87/59/561778759.db2.gz ZVZCHVBOZRWHPS-XMMPIXPASA-N 0 0 632.714 3.213 1 0 KGAFRN COc1cc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc(OC)c1OC ZINC000026278850 561778692 /nfs/dbraw/zinc/77/86/92/561778692.db2.gz ZVZCHVBOZRWHPS-DEOSSOPVSA-N 0 0 632.714 3.213 1 0 KGAFRN NC(=O)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O ZINC000026278949 561778770 /nfs/dbraw/zinc/77/87/70/561778770.db2.gz ZBPOGNIUNRCEFJ-DNQXCXABSA-N 0 0 523.678 3.201 1 0 KGAFRN CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)/C=C/c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C ZINC000026279272 561778742 /nfs/dbraw/zinc/77/87/42/561778742.db2.gz HQCOOTGNXBQGGV-MEYJFXEXSA-N 0 0 674.743 3.346 1 0 KGAFRN Cc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1 ZINC000026279640 561778869 /nfs/dbraw/zinc/77/88/69/561778869.db2.gz IQRXOCGLSGCNLE-VWLOTQADSA-N 0 0 556.663 3.496 1 0 KGAFRN Cc1ccc(N2C(=O)c3ccc(C(=O)NC[C@@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1 ZINC000026279645 561778849 /nfs/dbraw/zinc/77/88/49/561778849.db2.gz IQRXOCGLSGCNLE-RUZDIDTESA-N 0 0 556.663 3.496 1 0 KGAFRN CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1 ZINC000026280192 561778873 /nfs/dbraw/zinc/77/88/73/561778873.db2.gz YCKRBYBOMGAOET-DEOSSOPVSA-N 0 0 560.626 3.326 1 0 KGAFRN CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1 ZINC000026280200 561778985 /nfs/dbraw/zinc/77/89/85/561778985.db2.gz YCKRBYBOMGAOET-XMMPIXPASA-N 0 0 560.626 3.326 1 0 KGAFRN CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)CC1 ZINC000026280206 561779022 /nfs/dbraw/zinc/77/90/22/561779022.db2.gz FXVQHGIESKOKTM-DEOSSOPVSA-N 0 0 542.636 3.187 1 0 KGAFRN CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)CC1 ZINC000026280211 561779000 /nfs/dbraw/zinc/77/90/00/561779000.db2.gz FXVQHGIESKOKTM-XMMPIXPASA-N 0 0 542.636 3.187 1 0 KGAFRN O=C(N[C@@H](Cc1ccccc1)C1(O)CCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1)O[C@H]1CCOC1 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CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H](C)O)C(C)(C)C ZINC000026283992 561779502 /nfs/dbraw/zinc/77/95/02/561779502.db2.gz LUQGXGNLGWQNMB-OKUPDEMASA-N 0 0 661.844 3.276 1 0 KGAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000026284332 561779605 /nfs/dbraw/zinc/77/96/05/561779605.db2.gz FZHAQHMUXBBFKS-OEHSNOHSSA-N 0 0 608.736 3.267 1 0 KGAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1 ZINC000026286623 561779940 /nfs/dbraw/zinc/77/99/40/561779940.db2.gz MVYXLECVDOEAMW-OEHSNOHSSA-N 0 0 608.736 3.267 1 0 KGAFRN CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)CCc4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C ZINC000026286847 561779962 /nfs/dbraw/zinc/77/99/62/561779962.db2.gz PCNFZCCMPWCVOO-QDGRSLPRSA-N 0 0 676.759 3.266 1 0 KGAFRN 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CCCC(=O)Nc1cc(C(=O)NCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)[C@@]3(O)CC)n(COC)c1 ZINC000026296006 561781423 /nfs/dbraw/zinc/78/14/23/561781423.db2.gz JHHSWZXAYHITOJ-MGBGTMOVSA-N 0 0 629.670 3.032 1 0 KGAFRN CCCC(=O)Nc1cc(C(=O)NCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)n(COC)c1 ZINC000026296012 561781446 /nfs/dbraw/zinc/78/14/46/561781446.db2.gz JHHSWZXAYHITOJ-XIFFEERXSA-N 0 0 629.670 3.032 1 0 KGAFRN CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C1CCCCC1 ZINC000026296277 561781619 /nfs/dbraw/zinc/78/16/19/561781619.db2.gz AXYPLAIABYULIK-HZFUHODCSA-N 0 0 609.768 3.388 1 0 KGAFRN CC(C)(C)NC(=O)N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C1CCCCC1 ZINC000026296283 561781561 /nfs/dbraw/zinc/78/15/61/561781561.db2.gz AXYPLAIABYULIK-KCHLEUMXSA-N 0 0 609.768 3.388 1 0 KGAFRN Cc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(C)n1 ZINC000026296447 561781648 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CC(=O)NCC(=O)NCCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026377812 561782611 /nfs/dbraw/zinc/78/26/11/561782611.db2.gz UOUWAGJWQZFXLA-AJQTZOPKSA-N 0 0 638.769 3.075 1 0 KGAFRN CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC ZINC000026379076 561782937 /nfs/dbraw/zinc/78/29/37/561782937.db2.gz GLVMEDLGIQJVEO-JSLVBRCRSA-N 0 0 547.737 3.462 1 0 KGAFRN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)c1ccccc1 ZINC000026382278 561783577 /nfs/dbraw/zinc/78/35/77/561783577.db2.gz QFRBODJINASZPA-WTOCPUKLSA-N 0 0 668.880 3.048 1 0 KGAFRN CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1 ZINC000026383346 561783669 /nfs/dbraw/zinc/78/36/69/561783669.db2.gz ZACPDYCGVHRZQB-LICLKQGHSA-N 0 0 567.733 3.315 1 0 KGAFRN CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N[C@@H]2CCCCN(Cc3ccccn3)C2)cc1 ZINC000026383503 561783880 /nfs/dbraw/zinc/78/38/80/561783880.db2.gz XPIVZNXRCWWQSS-ZGWRVGINSA-N 0 0 582.748 3.494 1 0 KGAFRN CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N[C@H]2CCCCN(Cc3ccccn3)C2)cc1 ZINC000026383508 561783887 /nfs/dbraw/zinc/78/38/87/561783887.db2.gz XPIVZNXRCWWQSS-AIHHMALZSA-N 0 0 582.748 3.494 1 0 KGAFRN CC(=O)NCCC(=O)NCCCC[C@@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026384693 561784143 /nfs/dbraw/zinc/78/41/43/561784143.db2.gz OKTUZNGKZRYACT-CZNDPXEESA-N 0 0 652.796 3.465 1 0 KGAFRN CC(=O)NCCC(=O)NCCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026384697 561784107 /nfs/dbraw/zinc/78/41/07/561784107.db2.gz OKTUZNGKZRYACT-JHOUSYSJSA-N 0 0 652.796 3.465 1 0 KGAFRN CC[C@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)COn1nnc2ccccc21 ZINC000026385200 561784136 /nfs/dbraw/zinc/78/41/36/561784136.db2.gz VHUNRRCBXLGTLH-UWUFEASWSA-N 0 0 509.607 3.301 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)COn1nnc2ccccc21 ZINC000026385205 561784100 /nfs/dbraw/zinc/78/41/00/561784100.db2.gz VHUNRRCBXLGTLH-SWHJIRTISA-N 0 0 509.607 3.301 1 0 KGAFRN CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000026385301 561784224 /nfs/dbraw/zinc/78/42/24/561784224.db2.gz CIAYTLSNZSGEEC-LICLKQGHSA-N 0 0 553.706 3.273 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)NCCCc1ccccc1 ZINC000026388747 561785233 /nfs/dbraw/zinc/78/52/33/561785233.db2.gz VNQCCUAWMCKSAK-NMIKNOPISA-N 0 0 683.894 3.264 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)NCCCc1ccccc1 ZINC000026388751 561785212 /nfs/dbraw/zinc/78/52/12/561785212.db2.gz VNQCCUAWMCKSAK-DOROXKOXSA-N 0 0 683.894 3.264 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CC(=O)NCCCc1ccccc1 ZINC000026388755 561785172 /nfs/dbraw/zinc/78/51/72/561785172.db2.gz VNQCCUAWMCKSAK-JFXVPIIASA-N 0 0 683.894 3.264 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCCCc1ccccc1 ZINC000026388760 561785227 /nfs/dbraw/zinc/78/52/27/561785227.db2.gz VNQCCUAWMCKSAK-OHPBSSHSSA-N 0 0 683.894 3.264 1 0 KGAFRN CCCCNC(=O)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC ZINC000026390301 561785564 /nfs/dbraw/zinc/78/55/64/561785564.db2.gz BLKHGZANZRGYRY-AGDQYKJGSA-N 0 0 541.689 3.243 1 0 in-vivo KGAFRN CCCCNC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC ZINC000026390305 561785534 /nfs/dbraw/zinc/78/55/34/561785534.db2.gz BLKHGZANZRGYRY-JZSIBJPYSA-N 0 0 541.689 3.243 1 0 in-vivo KGAFRN CCCCNC(=O)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC ZINC000026390309 561785509 /nfs/dbraw/zinc/78/55/09/561785509.db2.gz BLKHGZANZRGYRY-ZMKPBNSHSA-N 0 0 541.689 3.243 1 0 in-vivo KGAFRN CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC ZINC000026390314 561785560 /nfs/dbraw/zinc/78/55/60/561785560.db2.gz BLKHGZANZRGYRY-QIBSBUDHSA-N 0 0 541.689 3.243 1 0 in-vivo KGAFRN O=CN(O)[C@@H](CCC(=O)N1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000026393789 561786380 /nfs/dbraw/zinc/78/63/80/561786380.db2.gz RYHIQCQLOAVPLG-KRWDZBQOSA-N 0 0 546.520 3.006 1 0 KGAFRN O=CN(O)[C@H](CCC(=O)N1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000026393793 561786394 /nfs/dbraw/zinc/78/63/94/561786394.db2.gz RYHIQCQLOAVPLG-QGZVFWFLSA-N 0 0 546.520 3.006 1 0 KGAFRN CN1C(=O)N(C[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C(=O)C1(C)C ZINC000026394477 561786569 /nfs/dbraw/zinc/78/65/69/561786569.db2.gz WASBGWNGXLFKPA-HNNXBMFYSA-N 0 0 559.519 3.040 1 0 KGAFRN CN1C(=O)N(C[C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C(=O)C1(C)C ZINC000026394481 561786561 /nfs/dbraw/zinc/78/65/61/561786561.db2.gz WASBGWNGXLFKPA-OAHLLOKOSA-N 0 0 559.519 3.040 1 0 KGAFRN COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(NCCO)c2c(=O)n1Cc1ccnc(C)c1 ZINC000026394637 561786581 /nfs/dbraw/zinc/78/65/81/561786581.db2.gz OMIZJEMTIASVFY-UHFFFAOYSA-N 0 0 534.569 3.032 1 0 KGAFRN CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COn1nnc2ccccc21 ZINC000026395195 561786721 /nfs/dbraw/zinc/78/67/21/561786721.db2.gz UMQYWBVZPADNTB-IZZNHLLZSA-N 0 0 543.624 3.498 1 0 KGAFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COn1nnc2ccccc21 ZINC000026395199 561786684 /nfs/dbraw/zinc/78/66/84/561786684.db2.gz UMQYWBVZPADNTB-UIOOFZCWSA-N 0 0 543.624 3.498 1 0 KGAFRN CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)COn1nnc2ccccc21 ZINC000026395203 561786608 /nfs/dbraw/zinc/78/66/08/561786608.db2.gz UMQYWBVZPADNTB-CLJLJLNGSA-N 0 0 543.624 3.498 1 0 KGAFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)COn1nnc2ccccc21 ZINC000026395207 561786703 /nfs/dbraw/zinc/78/67/03/561786703.db2.gz UMQYWBVZPADNTB-FTJBHMTQSA-N 0 0 543.624 3.498 1 0 KGAFRN CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(C[C@@H](CC(=O)[O-])c3ccccc32)CC1 ZINC000026398967 561787907 /nfs/dbraw/zinc/78/79/07/561787907.db2.gz NADZKIPHPAUMCV-KBMIEXCESA-N 0 0 516.642 3.455 1 0 KGAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)c3cccs3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000026399935 561788066 /nfs/dbraw/zinc/78/80/66/561788066.db2.gz CRODTULWSDIFMV-RNAPXVLBSA-N 0 0 545.591 3.154 1 0 KGAFRN CCOC(=O)C1=C(COCc2cc(=O)n(CCO)c(N)n2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000026400611 561788228 /nfs/dbraw/zinc/78/82/28/561788228.db2.gz MGIJCDMLIFNXEU-WBCOUHNMSA-N 0 0 567.426 3.133 1 0 KGAFRN CCOC(=O)C1=C(COCc2cc(=O)n(CCO)c(N)n2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026400613 561788197 /nfs/dbraw/zinc/78/81/97/561788197.db2.gz MGIJCDMLIFNXEU-LWGCSBEDSA-N 0 0 567.426 3.133 1 0 KGAFRN COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(N3CCN(C)CC3)c2c(=O)n1Cc1ccnc(C)c1 ZINC000026401230 561788276 /nfs/dbraw/zinc/78/82/76/561788276.db2.gz WRKDNJAMFYODKH-UHFFFAOYSA-N 0 0 573.650 3.379 1 0 KGAFRN Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000026404748 561789657 /nfs/dbraw/zinc/78/96/57/561789657.db2.gz DDFHGTISEIJPDI-DEOSSOPVSA-N 0 0 590.727 3.432 1 0 KGAFRN O=C(Cc1ccc(Cl)nc1Cl)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000026467355 561789976 /nfs/dbraw/zinc/78/99/76/561789976.db2.gz BYWFTPSLQLKVRP-NRFANRHFSA-N 0 0 646.578 3.446 1 0 KGAFRN O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F ZINC000026469172 561790087 /nfs/dbraw/zinc/79/00/87/561790087.db2.gz XRTHLCDFABNCKP-QFIPXVFZSA-N 0 0 598.653 3.093 1 0 KGAFRN CC(C)(C)OC(=O)CCN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000026481622 561791764 /nfs/dbraw/zinc/79/17/64/561791764.db2.gz YJSLABJYIOQSLO-XMMPIXPASA-N 0 0 535.645 3.117 1 0 KGAFRN CC(C)(C)OC(=O)CCN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000026481629 561791756 /nfs/dbraw/zinc/79/17/56/561791756.db2.gz YJSLABJYIOQSLO-DEOSSOPVSA-N 0 0 535.645 3.117 1 0 KGAFRN O=C([O-])[C@H](CNC(=O)c1cc2cc(CCC3CC[NH2+]CC3)sc2s1)NS(=O)(=O)c1cccs1 ZINC000026482108 561791885 /nfs/dbraw/zinc/79/18/85/561791885.db2.gz VKBWHHDLZWUCHL-INIZCTEOSA-N 0 0 527.715 3.118 1 0 KGAFRN CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C ZINC000026482410 561791868 /nfs/dbraw/zinc/79/18/68/561791868.db2.gz IHHAXMCDSKPMPT-CUTTXCQYSA-N 0 0 696.890 3.151 1 0 KGAFRN CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(F)F)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1 ZINC000026489914 561793010 /nfs/dbraw/zinc/79/30/10/561793010.db2.gz CLLUELOOOLMHGM-ZXSVIEFPSA-N 0 0 718.843 3.006 1 0 KGAFRN CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C ZINC000026490107 561793165 /nfs/dbraw/zinc/79/31/65/561793165.db2.gz PACREYHQMKNGGT-VHBSSOFISA-N 0 0 710.917 3.397 1 0 KGAFRN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C ZINC000026490604 561793273 /nfs/dbraw/zinc/79/32/73/561793273.db2.gz HTMCNTJWNAFWCP-AURPNGQFSA-N 0 0 710.917 3.397 1 0 KGAFRN CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccncc1 ZINC000026492127 561793568 /nfs/dbraw/zinc/79/35/68/561793568.db2.gz WWRRFQHCNOJJJP-CUTTXCQYSA-N 0 0 696.890 3.007 1 0 KGAFRN CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F ZINC000026494928 561794095 /nfs/dbraw/zinc/79/40/95/561794095.db2.gz NPVAQLMYRQNOIS-BDTNDASRSA-N 0 0 646.654 3.202 1 0 KGAFRN CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F ZINC000026494930 561794157 /nfs/dbraw/zinc/79/41/57/561794157.db2.gz NPVAQLMYRQNOIS-FKBYEOEOSA-N 0 0 646.654 3.202 1 0 KGAFRN CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1 ZINC000026495110 561794192 /nfs/dbraw/zinc/79/41/92/561794192.db2.gz DZAZFDOWPDTABI-GPRIDDLASA-N 0 0 601.785 3.004 1 0 KGAFRN CCOC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1 ZINC000026496568 561794418 /nfs/dbraw/zinc/79/44/18/561794418.db2.gz CYYCLXFCRSKMHA-PKTNWEFCSA-N 0 0 599.769 3.213 1 0 KGAFRN CC(C)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F ZINC000026498055 561794691 /nfs/dbraw/zinc/79/46/91/561794691.db2.gz ZKYHPNVSPSJNRY-ZRBLBEILSA-N 0 0 646.654 3.202 1 0 KGAFRN CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C ZINC000026498059 561794700 /nfs/dbraw/zinc/79/47/00/561794700.db2.gz ZKYHPNVSPSJNRY-VABKMULXSA-N 0 0 646.654 3.202 1 0 KGAFRN CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C ZINC000026498063 561794682 /nfs/dbraw/zinc/79/46/82/561794682.db2.gz ZKYHPNVSPSJNRY-VJBWXMMDSA-N 0 0 646.654 3.202 1 0 KGAFRN COCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C ZINC000026498604 561794905 /nfs/dbraw/zinc/79/49/05/561794905.db2.gz NFSDSWVYUNERSG-VCDNNQQPSA-N 0 0 740.943 3.024 1 0 KGAFRN COC(=O)[C@@H]1[C@H](COC(C)=O)[C@@H](OC(C)=O)c2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000026501206 561795583 /nfs/dbraw/zinc/79/55/83/561795583.db2.gz JRUHMBRISVCTBB-YCXHYSRHSA-N 0 0 530.526 3.159 1 0 KGAFRN COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2OCc2ccccc2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026501264 561795612 /nfs/dbraw/zinc/79/56/12/561795612.db2.gz ZHSFFZYMCBCVNC-CHQNGUEUSA-N 0 0 694.741 3.470 1 0 KGAFRN CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)c1ccccc1)C(C)C ZINC000026501498 561795562 /nfs/dbraw/zinc/79/55/62/561795562.db2.gz DUKKUIJHICDQFE-YSSHQTOGSA-N 0 0 624.823 3.031 1 0 KGAFRN O=C(NC(=O)N1CCN(C(=O)CN2C(=O)C(=O)c3cc(Cl)ccc32)CC1)Nc1cccc2ccccc21 ZINC000026502529 561795813 /nfs/dbraw/zinc/79/58/13/561795813.db2.gz IMBBHWNCXBMHDG-UHFFFAOYSA-N 0 0 519.945 3.108 1 0 KGAFRN CCOC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026502610 561795895 /nfs/dbraw/zinc/79/58/95/561795895.db2.gz IREHWUXZKDMUOW-DTXPUJKBSA-N 0 0 611.699 3.265 1 0 KGAFRN CC[C@H](C)[C@H](O)C(=O)N[C@@H](CCCF)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCF)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C ZINC000026504226 561796263 /nfs/dbraw/zinc/79/62/63/561796263.db2.gz YCZKRRJMDAHFDI-GMHXWLSASA-N 0 0 703.872 3.325 1 0 KGAFRN O=C(NC(=O)N1CCN(C(=O)CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)CC1)Nc1cccc2ccccc21 ZINC000026504352 561796222 /nfs/dbraw/zinc/79/62/22/561796222.db2.gz IQSHNKNWNQVLDJ-UHFFFAOYSA-N 0 0 569.496 3.354 1 0 KGAFRN COC(=O)CCc1ccc(OC)c(Oc2ccc(CCNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)cc2)c1 ZINC000026504529 561796239 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CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C ZINC000026949303 561828722 /nfs/dbraw/zinc/82/87/22/561828722.db2.gz RMHRIQDSVYDAED-XVAIZKMESA-N 0 0 695.817 3.463 1 0 KGAFRN CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C ZINC000026949315 561828794 /nfs/dbraw/zinc/82/87/94/561828794.db2.gz RMHRIQDSVYDAED-KAEAKBMOSA-N 0 0 695.817 3.463 1 0 KGAFRN CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C ZINC000026949325 561828821 /nfs/dbraw/zinc/82/88/21/561828821.db2.gz RMHRIQDSVYDAED-HJIIPFHSSA-N 0 0 695.817 3.463 1 0 KGAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCNS(=O)(=O)CCOCc1cccc3ccccc31)ccc2[O-] ZINC000026950010 561828767 /nfs/dbraw/zinc/82/87/67/561828767.db2.gz BIOCSQBHETWAPD-UHFFFAOYSA-N 0 0 515.657 3.107 1 0 KGAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)CCCOCCc1nccc3ccccc31)ccc2[O-] ZINC000026951221 561828771 /nfs/dbraw/zinc/82/87/71/561828771.db2.gz JWZFCPVMYZWJCB-UHFFFAOYSA-N 0 0 515.657 3.040 1 0 KGAFRN CCc1c2c(nc3ccc(N4CCC[C@@H]4N4CCC[C@@H]4OC(N)=O)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000026951338 561828994 /nfs/dbraw/zinc/82/89/94/561828994.db2.gz LTTNCJQRXVHOGU-LNFMTQTQSA-N 0 0 573.650 3.086 1 0 KGAFRN CCc1c2c(nc3ccc(N4CCC[C@H]4N4CCC[C@@H]4OC(N)=O)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000026951347 561828993 /nfs/dbraw/zinc/82/89/93/561828993.db2.gz LTTNCJQRXVHOGU-WQQNLHNWSA-N 0 0 573.650 3.086 1 0 KGAFRN CCC[C@@H]1OC(=O)CCCCCCCCCCCCCC/C=C/C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O ZINC000026951392 561828913 /nfs/dbraw/zinc/82/89/13/561828913.db2.gz CCPSYWYRGCOAMY-PBQBXFCOSA-N 0 0 543.742 3.040 1 0 KGAFRN CCC[C@H]1OC(=O)CCCCCCCCCCCCCC/C=C/C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O ZINC000026951402 561828935 /nfs/dbraw/zinc/82/89/35/561828935.db2.gz CCPSYWYRGCOAMY-XESPHQATSA-N 0 0 543.742 3.040 1 0 KGAFRN O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3cc-2[nH]1 ZINC000026962585 561829794 /nfs/dbraw/zinc/82/97/94/561829794.db2.gz LMTTVLNAUAWVSI-UHFFFAOYSA-N 0 0 549.575 3.340 1 0 KGAFRN COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CNC(=O)c2ccccc2)C(C)C)C(C)C)cc1 ZINC000026965325 561829934 /nfs/dbraw/zinc/82/99/34/561829934.db2.gz IDTAEQZNAKXNBR-GSDHBNRESA-N 0 0 614.690 3.216 1 0 KGAFRN CC(C)c1cccc2c1C(=O)N(COc1ccc(Cl)c(C(=O)NCCN3CCOCC3)c1Cl)S2(=O)=O ZINC000026966947 561830029 /nfs/dbraw/zinc/83/00/29/561830029.db2.gz UPSHVUWLOJPAAX-UHFFFAOYSA-N 0 0 556.468 3.360 1 0 KGAFRN O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CCN(N2CCC(Cc3ccccc3)CC2)CC1 ZINC000026971078 561830448 /nfs/dbraw/zinc/83/04/48/561830448.db2.gz PDFARUBJXZQYHY-UHFFFAOYSA-N 0 0 543.672 3.370 1 0 KGAFRN COC(=O)c1cccc([C@H](NC(=O)c2ccc(Sc3c(C)ccc4nc(N)[nH]c(=O)c43)cc2)C(=O)OC)c1 ZINC000026974028 561830666 /nfs/dbraw/zinc/83/06/66/561830666.db2.gz VUVHWNZIDMQISR-NRFANRHFSA-N 0 0 532.578 3.396 1 0 KGAFRN CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)Cc2ccncc2)c1=O)C(=O)C(F)(F)F ZINC000026977211 561831037 /nfs/dbraw/zinc/83/10/37/561831037.db2.gz ULZDXKJGJLTMDC-JOCHJYFZSA-N 0 0 550.559 3.124 1 0 KGAFRN CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)Cc2ccncc2)c1=O)C(=O)C(F)(F)F ZINC000026977218 561831024 /nfs/dbraw/zinc/83/10/24/561831024.db2.gz ULZDXKJGJLTMDC-QFIPXVFZSA-N 0 0 550.559 3.124 1 0 KGAFRN CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)CCc2ccccn2)c1=O)C(=O)C(F)(F)F ZINC000026981100 561831374 /nfs/dbraw/zinc/83/13/74/561831374.db2.gz JHVZTTFEBHUISO-HSZRJFAPSA-N 0 0 564.586 3.167 1 0 KGAFRN CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)CCc2ccccn2)c1=O)C(=O)C(F)(F)F ZINC000026981105 561831407 /nfs/dbraw/zinc/83/14/07/561831407.db2.gz JHVZTTFEBHUISO-QHCPKHFHSA-N 0 0 564.586 3.167 1 0 KGAFRN [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3cnc(=O)[nH]c3)c2)c(I)c1)C(=O)[O-] ZINC000026982299 561831502 /nfs/dbraw/zinc/83/15/02/561831502.db2.gz IKHLFBPWFJBIGD-INIZCTEOSA-N 0 0 633.180 3.022 1 0 KGAFRN CC(=O)N1CCC[C@H]1C(=O)NCCCC[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)[O-] ZINC000026983143 561831596 /nfs/dbraw/zinc/83/15/96/561831596.db2.gz SXKYEZPKHTUHRD-JVVMDBNWSA-N 0 0 635.806 3.498 1 0 KGAFRN CC(=O)N1CCC[C@@H]1C(=O)NCCCC[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)[O-] ZINC000026983150 561831593 /nfs/dbraw/zinc/83/15/93/561831593.db2.gz SXKYEZPKHTUHRD-XFBWMNOSSA-N 0 0 635.806 3.498 1 0 KGAFRN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000026986327 561831988 /nfs/dbraw/zinc/83/19/88/561831988.db2.gz KWJAFFUEDWUZAR-ZSYXOIPQSA-N 0 0 649.833 3.041 1 0 KGAFRN CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2C[N@@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000026986343 561831974 /nfs/dbraw/zinc/83/19/74/561831974.db2.gz KWJAFFUEDWUZAR-CJKOIZGMSA-N 0 0 649.833 3.041 1 0 KGAFRN CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2C[N@@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000026986359 561832039 /nfs/dbraw/zinc/83/20/39/561832039.db2.gz QWAXKHKRTORLEM-LGAVRUEWSA-N 0 0 670.855 3.092 1 0 KGAFRN O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(CC2=C[C@@H]3C=CS[C@@H]3S2)C[C@H]1C(=O)NCC(F)(F)F ZINC000026989733 561832414 /nfs/dbraw/zinc/83/24/14/561832414.db2.gz RCVJADBDODGTDD-LUBZPWGASA-N 0 0 719.852 3.100 1 0 KGAFRN CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O ZINC000026990732 561832489 /nfs/dbraw/zinc/83/24/89/561832489.db2.gz TZULDDUNYAGRDC-JFKVGHNISA-N 0 0 745.918 3.240 1 0 KGAFRN [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3ccc(=O)[nH]n3)c2)c(I)c1)C(=O)[O-] ZINC000026993859 561832976 /nfs/dbraw/zinc/83/29/76/561832976.db2.gz DSXXSNNPQQVNCF-INIZCTEOSA-N 0 0 633.180 3.435 1 0 KGAFRN CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccccc1 ZINC000026994132 561832907 /nfs/dbraw/zinc/83/29/07/561832907.db2.gz UAEKGLDRKWKCRJ-NSVAZKTRSA-N 0 0 611.537 3.368 1 0 KGAFRN CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc(Cl)c(Cl)c1)C(N)=O ZINC000026995507 561833271 /nfs/dbraw/zinc/83/32/71/561833271.db2.gz KICXDAGYBNTTQH-GRYKHCQJSA-N 0 0 674.420 3.343 1 0 KGAFRN COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1 ZINC000026997006 561833339 /nfs/dbraw/zinc/83/33/39/561833339.db2.gz UVKYOKLNBSINDL-XEVVZDEMSA-N 0 0 655.590 3.419 1 0 KGAFRN CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1 ZINC000026998237 561833657 /nfs/dbraw/zinc/83/36/57/561833657.db2.gz JVFUMKPBUZXHML-YCVJPRETSA-N 0 0 640.579 3.279 1 0 KGAFRN O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F ZINC000027073372 561833790 /nfs/dbraw/zinc/83/37/90/561833790.db2.gz DIVWCYHNQIMLLP-NKBKYVEPSA-N 0 0 695.739 3.213 1 0 KGAFRN Cc1nn(C)c2ncc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12 ZINC000027075134 561834015 /nfs/dbraw/zinc/83/40/15/561834015.db2.gz JZVBSCXBZJRRCG-CQOVWVSHSA-N 0 0 681.882 3.062 1 0 KGAFRN Cc1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000027076478 561834229 /nfs/dbraw/zinc/83/42/29/561834229.db2.gz FHGXAASKOJAWKN-PPJSLLJVSA-N 0 0 627.830 3.175 1 0 KGAFRN CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000027079290 561834755 /nfs/dbraw/zinc/83/47/55/561834755.db2.gz GOVFYIPWKUFSHK-NGKSUJSQSA-N 0 0 652.840 3.348 1 0 KGAFRN N[C@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1 ZINC000027081464 561835136 /nfs/dbraw/zinc/83/51/36/561835136.db2.gz QIFSPGPRHFNZNN-PKTZIBPZSA-N 0 0 612.587 3.362 1 0 KGAFRN N[C@@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1 ZINC000027081473 561835164 /nfs/dbraw/zinc/83/51/64/561835164.db2.gz QIFSPGPRHFNZNN-XZOQPEGZSA-N 0 0 612.587 3.362 1 0 KGAFRN N[C@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1 ZINC000027081482 561835169 /nfs/dbraw/zinc/83/51/69/561835169.db2.gz QIFSPGPRHFNZNN-DHIUTWEWSA-N 0 0 612.587 3.362 1 0 KGAFRN CCOc1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000027082004 561835303 /nfs/dbraw/zinc/83/53/03/561835303.db2.gz OMVIYEGFPJBUMA-DJJJNLSMSA-N 0 0 657.856 3.266 1 0 KGAFRN O=S1(=O)[C@H](Cc2ccccc2)[C@H](OCc2cncs2)[C@H](O)[C@@H](O)[C@@H](OCc2cncs2)[C@H]1Cc1ccccc1 ZINC000027085421 561836153 /nfs/dbraw/zinc/83/61/53/561836153.db2.gz XLBGSVYCWSFTSF-NIVXRMQLSA-N 0 0 586.757 3.443 1 0 KGAFRN COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@@H](N)Cc1ccccc1 ZINC000027085640 561836179 /nfs/dbraw/zinc/83/61/79/561836179.db2.gz LEXLCRNEAJTSFI-QILUIRDISA-N 0 0 531.561 3.385 1 0 KGAFRN 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1 0 KGAFRN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)[C@H](C)F)NC(=O)[C@H]2CCCCN2C1=O ZINC000027559377 561870188 /nfs/dbraw/zinc/87/01/88/561870188.db2.gz IDFCPXHALXHUKZ-ZRKPSVCESA-N 0 0 641.785 3.015 1 0 KGAFRN CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O ZINC000027559844 561870434 /nfs/dbraw/zinc/87/04/34/561870434.db2.gz OQIKEPYAYSUVPR-HILCBEGXSA-N 0 0 649.783 3.145 1 0 KGAFRN C[C@@H]1c2ccccc2CN(C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027560838 561870607 /nfs/dbraw/zinc/87/06/07/561870607.db2.gz FHYMFNMJTKMYQF-ACRHKWHNSA-N 0 0 648.760 3.316 1 0 KGAFRN C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027561075 561870722 /nfs/dbraw/zinc/87/07/22/561870722.db2.gz AEWCNAURTILZJX-JNSKMMGSSA-N 0 0 648.760 3.316 1 0 KGAFRN C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027561529 561870728 /nfs/dbraw/zinc/87/07/28/561870728.db2.gz AEWCNAURTILZJX-YIBKTFNBSA-N 0 0 648.760 3.316 1 0 KGAFRN CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000027563089 561871193 /nfs/dbraw/zinc/87/11/93/561871193.db2.gz BJXAEABFSKAWNR-QNRCCSGTSA-N 0 0 631.793 3.006 1 0 KGAFRN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F ZINC000027563178 561871144 /nfs/dbraw/zinc/87/11/44/561871144.db2.gz RQBJCPKLQFRGBI-FHWLQOOXSA-N 0 0 513.557 3.386 1 0 KGAFRN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)F ZINC000027563181 561871172 /nfs/dbraw/zinc/87/11/72/561871172.db2.gz RQBJCPKLQFRGBI-QYZOEREBSA-N 0 0 513.557 3.386 1 0 KGAFRN COCc1cc(Oc2c(I)cc(C[C@@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027564129 561871682 /nfs/dbraw/zinc/87/16/82/561871682.db2.gz CGUKSZHLQJXXJP-CQSZACIVSA-N 0 0 569.133 3.495 1 0 KGAFRN COCc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027564131 561871634 /nfs/dbraw/zinc/87/16/34/561871634.db2.gz CGUKSZHLQJXXJP-AWEZNQCLSA-N 0 0 569.133 3.495 1 0 KGAFRN CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O ZINC000027564136 561871672 /nfs/dbraw/zinc/87/16/72/561871672.db2.gz BOMBITCJYOGPFK-GUKBDPGMSA-N 0 0 631.793 3.006 1 0 KGAFRN C[C@@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C)CC1CCCCC1 ZINC000027564205 561871690 /nfs/dbraw/zinc/87/16/90/561871690.db2.gz TXPVSGMNJNXNIS-ZAZHENERSA-N 0 0 585.834 3.096 1 0 KGAFRN CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4OCc4ccccc4)CC3)cc2c1 ZINC000027617468 561871930 /nfs/dbraw/zinc/87/19/30/561871930.db2.gz YKYOARBNJJLROV-UHFFFAOYSA-N 0 0 505.600 3.476 1 0 KGAFRN CC(C)(C)NC(=O)[C@H]1Cc2ccccc2CN1CC(O)CN1Cc2ccccc2C[C@@H]1C(=O)NC(C)(C)C ZINC000027618419 561872144 /nfs/dbraw/zinc/87/21/44/561872144.db2.gz QGBLBGHPPFMEAB-KAYWLYCHSA-N 0 0 520.718 3.031 1 0 KGAFRN O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O)OCc1ccccc1 ZINC000027618682 561872254 /nfs/dbraw/zinc/87/22/54/561872254.db2.gz AHAVBKNGKPWROK-LAEQZNDKSA-N 0 0 636.745 3.457 1 0 KGAFRN O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O)OCc1ccccc1 ZINC000027618688 561872246 /nfs/dbraw/zinc/87/22/46/561872246.db2.gz AHAVBKNGKPWROK-QONYHDJASA-N 0 0 636.745 3.457 1 0 KGAFRN O=C(N[C@@H]1c2ccccc2C[C@@H]1O)[C@H](OCc1ccccc1)[C@H](O)C[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000027618697 561872292 /nfs/dbraw/zinc/87/22/92/561872292.db2.gz AHAVBKNGKPWROK-WXUQPZMZSA-N 0 0 636.745 3.457 1 0 KGAFRN O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)OCc1ccccc1 ZINC000027618703 561872256 /nfs/dbraw/zinc/87/22/56/561872256.db2.gz AHAVBKNGKPWROK-FQCGEYAISA-N 0 0 636.745 3.457 1 0 KGAFRN [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(F)c2)c(I)c1)C(=O)[O-] ZINC000027618833 561872313 /nfs/dbraw/zinc/87/23/13/561872313.db2.gz VTISSSXXCFONHD-LBPRGKRZSA-N 0 0 543.070 3.487 1 0 KGAFRN [NH3+][C@H](Cc1cc(I)c(Oc2ccc(O)c(F)c2)c(I)c1)C(=O)[O-] ZINC000027618838 561872319 /nfs/dbraw/zinc/87/23/19/561872319.db2.gz VTISSSXXCFONHD-GFCCVEGCSA-N 0 0 543.070 3.487 1 0 KGAFRN CCC(=O)NCCc1cc(Oc2c(I)cc(C[C@@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027619717 561872356 /nfs/dbraw/zinc/87/23/56/561872356.db2.gz PMTBOOCYQRDDKX-MRXNPFEDSA-N 0 0 624.213 3.417 1 0 KGAFRN CCC(=O)NCCc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027619724 561872380 /nfs/dbraw/zinc/87/23/80/561872380.db2.gz PMTBOOCYQRDDKX-INIZCTEOSA-N 0 0 624.213 3.417 1 0 KGAFRN CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F ZINC000027621927 561872640 /nfs/dbraw/zinc/87/26/40/561872640.db2.gz LPPLYAFRXXVJEO-ZNMIVQPWSA-N 0 0 515.520 3.434 1 0 KGAFRN CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP(=O)(OC)OC ZINC000027623295 561872820 /nfs/dbraw/zinc/87/28/20/561872820.db2.gz BKJQZESEEKMQLP-FWEHEUNISA-N 0 0 635.699 3.096 1 0 KGAFRN CC(=O)NCCCc1cc(Oc2c(I)cc(C[C@@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027623943 561872959 /nfs/dbraw/zinc/87/29/59/561872959.db2.gz YSDGJPMNPANCCT-QGZVFWFLSA-N 0 0 624.213 3.417 1 0 KGAFRN CC(=O)NCCCc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027623948 561872916 /nfs/dbraw/zinc/87/29/16/561872916.db2.gz YSDGJPMNPANCCT-KRWDZBQOSA-N 0 0 624.213 3.417 1 0 KGAFRN CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](CC1CC1)C(=O)N[C@H]1c2cccc(Cl)c2C[C@H]1O ZINC000027624149 561872908 /nfs/dbraw/zinc/87/29/08/561872908.db2.gz PJRDRMXRDBDYKJ-DUYFQHRWSA-N 0 0 612.215 3.078 1 0 KGAFRN [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(C=O)c2)c(I)c1)C(=O)[O-] ZINC000027624587 561872951 /nfs/dbraw/zinc/87/29/51/561872951.db2.gz AUDCVADYFGNJFH-ZDUSSCGKSA-N 0 0 553.090 3.161 1 0 KGAFRN [NH3+][C@H](Cc1cc(I)c(Oc2ccc(O)c(C=O)c2)c(I)c1)C(=O)[O-] ZINC000027624593 561872919 /nfs/dbraw/zinc/87/29/19/561872919.db2.gz AUDCVADYFGNJFH-CYBMUJFWSA-N 0 0 553.090 3.161 1 0 KGAFRN COC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC ZINC000027625037 561873120 /nfs/dbraw/zinc/87/31/20/561873120.db2.gz IQNQQRKDAYGQEY-RQZLSLKTSA-N 0 0 740.850 3.364 1 0 KGAFRN COC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC ZINC000027625043 561873108 /nfs/dbraw/zinc/87/31/08/561873108.db2.gz IQNQQRKDAYGQEY-CXPJILFNSA-N 0 0 740.850 3.364 1 0 KGAFRN COC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OC ZINC000027625049 561873123 /nfs/dbraw/zinc/87/31/23/561873123.db2.gz IQNQQRKDAYGQEY-RZTJPVRCSA-N 0 0 740.850 3.364 1 0 KGAFRN COP(=O)(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC ZINC000027626973 561873195 /nfs/dbraw/zinc/87/31/95/561873195.db2.gz KYPJHOXMTZIWER-MNPDLOSFSA-N 0 0 591.642 3.201 1 0 KGAFRN COP(=O)(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC ZINC000027626979 561873170 /nfs/dbraw/zinc/87/31/70/561873170.db2.gz KYPJHOXMTZIWER-OXCBMLQPSA-N 0 0 591.642 3.201 1 0 KGAFRN COP(=O)(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC ZINC000027626985 561873222 /nfs/dbraw/zinc/87/32/22/561873222.db2.gz KYPJHOXMTZIWER-WAABAYLZSA-N 0 0 591.642 3.201 1 0 KGAFRN COP(=O)(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC ZINC000027626991 561873226 /nfs/dbraw/zinc/87/32/26/561873226.db2.gz KYPJHOXMTZIWER-VDVKDMFPSA-N 0 0 591.642 3.201 1 0 KGAFRN COP(=O)(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC ZINC000027627357 561873396 /nfs/dbraw/zinc/87/33/96/561873396.db2.gz WIPHPCNULLJMBS-LAJGZZDBSA-N 0 0 657.705 3.147 1 0 KGAFRN CN(C)C(=O)CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 ZINC000027628976 561873543 /nfs/dbraw/zinc/87/35/43/561873543.db2.gz YGFYHFGYZSRXGN-UHFFFAOYSA-N 0 0 567.138 3.164 1 0 KGAFRN CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CCO)CC2)n1 ZINC000027629801 561873645 /nfs/dbraw/zinc/87/36/45/561873645.db2.gz FFIKIRZWTPILOL-UHFFFAOYSA-N 0 0 526.085 3.069 1 0 KGAFRN Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)[O-])c1nc2ccccc2[nH]1 ZINC000027631810 561873997 /nfs/dbraw/zinc/87/39/97/561873997.db2.gz USVQTDLSVBRMCR-YGPDHOBYSA-N 0 0 555.635 3.041 1 0 in-vivo KGAFRN CC(C)c1nnn(CC(I)=C(I)I)n1 ZINC000027635749 561874367 /nfs/dbraw/zinc/87/43/67/561874367.db2.gz HXXMGFHOEURIHO-UHFFFAOYSA-N 0 0 529.889 3.271 1 0 KGAFRN CCCc1nnn(CC(I)=C(I)I)n1 ZINC000027635762 561874399 /nfs/dbraw/zinc/87/43/99/561874399.db2.gz NTFPOZFLSRSRRB-UHFFFAOYSA-N 0 0 529.889 3.100 1 0 KGAFRN CN(Cc1ccccc1)C(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N(C)Cc1ccccc1 ZINC000027636404 561874568 /nfs/dbraw/zinc/87/45/68/561874568.db2.gz LDGXUJGDGJMUEQ-GDLZYMKVSA-N 0 0 660.783 3.416 1 0 KGAFRN CN(Cc1ccccc1)C(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N(C)Cc1ccccc1 ZINC000027636410 561874630 /nfs/dbraw/zinc/87/46/30/561874630.db2.gz LDGXUJGDGJMUEQ-LJAQVGFWSA-N 0 0 660.783 3.416 1 0 KGAFRN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1 ZINC000027636967 561874710 /nfs/dbraw/zinc/87/47/10/561874710.db2.gz ZYEARMCMMUIGKC-VWLOTQADSA-N 0 0 604.675 3.377 1 0 KGAFRN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1 ZINC000027636973 561874698 /nfs/dbraw/zinc/87/46/98/561874698.db2.gz ZYEARMCMMUIGKC-RUZDIDTESA-N 0 0 604.675 3.377 1 0 KGAFRN CC(C)c1nnnn1CC(I)=C(I)I ZINC000027638127 561874864 /nfs/dbraw/zinc/87/48/64/561874864.db2.gz FLZDWRIALMWLQB-UHFFFAOYSA-N 0 0 529.889 3.271 1 0 KGAFRN Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C(=O)[O-] ZINC000027641210 561875286 /nfs/dbraw/zinc/87/52/86/561875286.db2.gz DXOXCVOYUDIQCK-OZXSUGGESA-N 0 0 541.608 3.025 1 0 KGAFRN CCCc1nnnn1CC(I)=C(I)I ZINC000027643262 561875516 /nfs/dbraw/zinc/87/55/16/561875516.db2.gz WBGJYRBUXYWNHZ-UHFFFAOYSA-N 0 0 529.889 3.100 1 0 KGAFRN IC(I)=C(I)Cn1nnc(C2CC2)n1 ZINC000027644913 561875694 /nfs/dbraw/zinc/87/56/94/561875694.db2.gz ZBAOUNXLGXGGLO-UHFFFAOYSA-N 0 0 527.873 3.025 1 0 KGAFRN CC(C)C[C@H]1OC(=O)CCN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC1=O ZINC000027645914 561875786 /nfs/dbraw/zinc/87/57/86/561875786.db2.gz FLVYFTDNQYVWBZ-NFGXINMFSA-N 0 0 587.758 3.365 1 0 KGAFRN CCOC(=O)C1=C(COCCNC(=O)Nc2ccnc(=O)[nH]2)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027647446 561876087 /nfs/dbraw/zinc/87/60/87/561876087.db2.gz RSQIPSDEJPGUNE-SSRRSSPNSA-N 0 0 545.980 3.053 1 0 KGAFRN CCOC(=O)C1=C(COCCNC(=O)Nc2ccnc(=O)[nH]2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027647451 561876089 /nfs/dbraw/zinc/87/60/89/561876089.db2.gz RSQIPSDEJPGUNE-VLMSHNLISA-N 0 0 545.980 3.053 1 0 KGAFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)C(C)(C)C ZINC000027648002 561876102 /nfs/dbraw/zinc/87/61/02/561876102.db2.gz ZCCKTWONJLKNEI-PUYIFOOESA-N 0 0 564.628 3.355 1 0 KGAFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1 ZINC000027648096 561876093 /nfs/dbraw/zinc/87/60/93/561876093.db2.gz ZIJTXZAMPUCYSG-ZNEGGYOMSA-N 0 0 574.579 3.216 1 0 KGAFRN CCOC(=O)C1=C(COCCNC(=O)c2ccc(=O)[nH]c2)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027648105 561876084 /nfs/dbraw/zinc/87/60/84/561876084.db2.gz VPFSUHBKTYEFMO-WWCBRRATSA-N 0 0 529.977 3.266 1 0 KGAFRN CCOC(=O)C1=C(COCCNC(=O)c2ccc(=O)[nH]c2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027648109 561876082 /nfs/dbraw/zinc/87/60/82/561876082.db2.gz VPFSUHBKTYEFMO-NJGKLKBPSA-N 0 0 529.977 3.266 1 0 KGAFRN O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2[nH]cc[nH+]2)c1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000027650032 561876379 /nfs/dbraw/zinc/87/63/79/561876379.db2.gz ZOSYJPPWXGTRGT-VWLOTQADSA-N 0 0 587.662 3.090 1 0 KGAFRN CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3O ZINC000027651039 561876584 /nfs/dbraw/zinc/87/65/84/561876584.db2.gz FOZBWZULAJBTRQ-URWCZISLSA-N 0 0 542.581 3.052 1 0 KGAFRN COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5cc(Cl)c(Cl)cc5O4)CC3)nc(N)c2cc1OC ZINC000027652327 561876813 /nfs/dbraw/zinc/87/68/13/561876813.db2.gz ZOKQPUDYDIMHKG-FQEVSTJZSA-N 0 0 520.373 3.025 1 0 KGAFRN COc1cc2nc(N3CCN(C(=O)[C@H]4COc5cc(Cl)c(Cl)cc5O4)CC3)nc(N)c2cc1OC ZINC000027652331 561876810 /nfs/dbraw/zinc/87/68/10/561876810.db2.gz ZOKQPUDYDIMHKG-HXUWFJFHSA-N 0 0 520.373 3.025 1 0 KGAFRN C[C@H](CNc1cccc(CCS(=O)(=O)[N-]S(=O)(=O)c2ccccc2)c1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000027652335 561876822 /nfs/dbraw/zinc/87/68/22/561876822.db2.gz IABOTPGCAUXJSC-CLOONOSVSA-N 0 0 552.118 3.314 1 0 KGAFRN IC(I)=C(I)Cn1nnnc1C1CC1 ZINC000027652812 561876815 /nfs/dbraw/zinc/87/68/15/561876815.db2.gz QTZSGDMWTYPKIB-UHFFFAOYSA-N 0 0 527.873 3.025 1 0 KGAFRN CC(C)C[C@H]1OC(=O)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC1=O ZINC000027653095 561876952 /nfs/dbraw/zinc/87/69/52/561876952.db2.gz HHNHRFWUTDSIPH-SSUZURRFSA-N 0 0 573.731 3.023 1 0 KGAFRN CCOC(=O)CNC(=O)NCCOCC1=C(C(=O)OCC)[C@@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N1 ZINC000027654233 561877235 /nfs/dbraw/zinc/87/72/35/561877235.db2.gz ARUDLXWXICCXRJ-ZEZKVYLTSA-N 0 0 537.997 3.010 1 0 KGAFRN CCOC(=O)CNC(=O)NCCOCC1=C(C(=O)OCC)[C@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N1 ZINC000027654237 561877229 /nfs/dbraw/zinc/87/72/29/561877229.db2.gz ARUDLXWXICCXRJ-DVSFFSCISA-N 0 0 537.997 3.010 1 0 KGAFRN COc1ccc(CNc2nc(OCCCO)nc3c(NCc4ccc(OC)cc4)nc(OCCCO)nc23)cc1 ZINC000027654262 561877225 /nfs/dbraw/zinc/87/72/25/561877225.db2.gz OELZDWWNPZGWQS-UHFFFAOYSA-N 0 0 550.616 3.184 1 0 KGAFRN Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(N)=O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C ZINC000027654560 561877227 /nfs/dbraw/zinc/87/72/27/561877227.db2.gz LUYXDJBOUNYGES-QZFRTWIZSA-N 0 0 654.830 3.182 1 0 KGAFRN COc1ccc(CN(C)c2nc(OCCCO)nc3c2nc(OCCCO)nc3N(C)Cc2ccc(OC)cc2)cc1 ZINC000027654947 561877284 /nfs/dbraw/zinc/87/72/84/561877284.db2.gz AGJJWVDBDKABMG-UHFFFAOYSA-N 0 0 578.670 3.232 1 0 KGAFRN CCOC(=O)C1=C(COCCNC(=O)c2cnccn2)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027655648 561877427 /nfs/dbraw/zinc/87/74/27/561877427.db2.gz DOTULODTFXSKRL-QTANXNOISA-N 0 0 514.966 3.368 1 0 KGAFRN CCOC(=O)C1=C(COCCNC(=O)c2cnccn2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027655651 561877418 /nfs/dbraw/zinc/87/74/18/561877418.db2.gz DOTULODTFXSKRL-MUTZGBHFSA-N 0 0 514.966 3.368 1 0 KGAFRN COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c2nc(NC[C@@H](C)O)nc3N(C)Cc2ccc(OC)cc2)cc1 ZINC000027656038 561877530 /nfs/dbraw/zinc/87/75/30/561877530.db2.gz GSYZDXYIQGAOLV-WOJBJXKFSA-N 0 0 576.702 3.295 1 0 KGAFRN COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c2nc(NC[C@H](C)O)nc3N(C)Cc2ccc(OC)cc2)cc1 ZINC000027656040 561877525 /nfs/dbraw/zinc/87/75/25/561877525.db2.gz GSYZDXYIQGAOLV-BGYRXZFFSA-N 0 0 576.702 3.295 1 0 KGAFRN COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c2nc(NC[C@@H](C)O)nc3N(C)Cc2ccc(OC)c(OC)c2)cc1OC ZINC000027656244 561877618 /nfs/dbraw/zinc/87/76/18/561877618.db2.gz KHXRAZSBTXVFMP-WOJBJXKFSA-N 0 0 636.754 3.312 1 0 KGAFRN COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c2nc(NC[C@H](C)O)nc3N(C)Cc2ccc(OC)c(OC)c2)cc1OC ZINC000027656245 561877656 /nfs/dbraw/zinc/87/76/56/561877656.db2.gz KHXRAZSBTXVFMP-BGYRXZFFSA-N 0 0 636.754 3.312 1 0 KGAFRN CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccco4)C[C@](C)(O)[C@@]13OC2(C)C ZINC000027656494 561877660 /nfs/dbraw/zinc/87/76/60/561877660.db2.gz FHEIQFBGQDHGKU-HFOQERPQSA-N 0 0 574.579 3.216 1 0 KGAFRN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1 ZINC000027657268 561877994 /nfs/dbraw/zinc/87/79/94/561877994.db2.gz YAXGRNOGUNEIBE-DPEZULJCSA-N 0 0 705.922 3.262 1 0 KGAFRN COc1ccc(CNc2nc(NC[C@@H](C)O)nc3c(NCc4ccc(OC)cc4)nc(NC[C@@H](C)O)nc23)cc1 ZINC000027657431 561878036 /nfs/dbraw/zinc/87/80/36/561878036.db2.gz MQUAVLQYYGKYCU-QZTJIDSGSA-N 0 0 548.648 3.247 1 0 KGAFRN COc1ccc(CNc2nc(NC[C@@H](C)O)nc3c(NCc4ccc(OC)cc4)nc(NC[C@H](C)O)nc23)cc1 ZINC000027657433 561878030 /nfs/dbraw/zinc/87/80/30/561878030.db2.gz MQUAVLQYYGKYCU-HDICACEKSA-N 0 0 548.648 3.247 1 0 KGAFRN COc1ccc(CNc2nc(NC[C@H](C)O)nc3c(NCc4ccc(OC)cc4)nc(NC[C@H](C)O)nc23)cc1 ZINC000027657436 561878078 /nfs/dbraw/zinc/87/80/78/561878078.db2.gz MQUAVLQYYGKYCU-ROUUACIJSA-N 0 0 548.648 3.247 1 0 KGAFRN CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCN3CCOCC3)CC2)c(F)c1 ZINC000027705287 561878648 /nfs/dbraw/zinc/87/86/48/561878648.db2.gz CTEVYPNDEWWZDP-PDDLMNHVSA-N 0 0 603.780 3.038 1 0 KGAFRN CCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c2ncnc3OC)[C@H]1OC(=O)CCCCCC ZINC000027706281 561878879 /nfs/dbraw/zinc/87/88/79/561878879.db2.gz RMTMPCLWJJIKBX-SQTZCGGWSA-N 0 0 506.600 3.489 1 0 KGAFRN COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000027709264 561879325 /nfs/dbraw/zinc/87/93/25/561879325.db2.gz TVAIDWHPRLYUKO-DFYYWFRZSA-N 0 0 534.610 3.237 1 0 KGAFRN CCCCCNC(=O)[C@@H](Cc1ccc(OCC(=O)OC)c(C(=O)OC)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000027709710 561879441 /nfs/dbraw/zinc/87/94/41/561879441.db2.gz JZFUUYLUEQTLAO-FTJBHMTQSA-N 0 0 627.735 3.495 1 0 KGAFRN CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)OC)c(C(=O)OC)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000027709715 561879445 /nfs/dbraw/zinc/87/94/45/561879445.db2.gz JZFUUYLUEQTLAO-UIOOFZCWSA-N 0 0 627.735 3.495 1 0 KGAFRN CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCN(CCN2CCOCC2)CC1 ZINC000027711530 561879793 /nfs/dbraw/zinc/87/97/93/561879793.db2.gz WLMBFUAQPCCEBO-AYWVHJORSA-N 0 0 621.770 3.177 1 0 KGAFRN COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)COc2ccccc2)[C@@H](OC(=O)COc2ccccc2)[C@@H]1OC(=O)COc1ccccc1 ZINC000027717570 561880215 /nfs/dbraw/zinc/88/02/15/561880215.db2.gz YWQIBPYEPKXPQJ-HFZAYPMRSA-N 0 0 684.658 3.336 1 0 KGAFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)NCC(=O)C(F)(F)F)C1Cc2ccccc2C1 ZINC000027721977 561880625 /nfs/dbraw/zinc/88/06/25/561880625.db2.gz NXTWJQHLIRXDRW-DEOSSOPVSA-N 0 0 533.547 3.181 1 0 KGAFRN CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)CN ZINC000027731377 561881303 /nfs/dbraw/zinc/88/13/03/561881303.db2.gz GKNJKOUZVBSATI-KJNQLLBQSA-N 0 0 596.760 3.464 1 0 KGAFRN CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)CN ZINC000027731384 561881342 /nfs/dbraw/zinc/88/13/42/561881342.db2.gz GKNJKOUZVBSATI-OBXRUURASA-N 0 0 596.760 3.464 1 0 KGAFRN C[C@@H](NC(=O)[C@H]1CCCO1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1 ZINC000027733165 561881395 /nfs/dbraw/zinc/88/13/95/561881395.db2.gz OMOVFSOWXBMKNT-CJFMBICVSA-N 0 0 551.619 3.140 1 0 KGAFRN C[C@@H](NC(=O)c1ccno1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1 ZINC000027734754 561881781 /nfs/dbraw/zinc/88/17/81/561881781.db2.gz CHHPJHRDDAPFBV-LJQANCHMSA-N 0 0 548.575 3.262 1 0 KGAFRN C[C@@H](NC(=O)[C@@H]1CCCO1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1 ZINC000027737077 561882059 /nfs/dbraw/zinc/88/20/59/561882059.db2.gz OMOVFSOWXBMKNT-NLFFAJNJSA-N 0 0 551.619 3.140 1 0 KGAFRN CCN(Cc1cc(=O)oc2cc(Cl)ccc12)[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000027737105 561882000 /nfs/dbraw/zinc/88/20/00/561882000.db2.gz FLRZXQXHDBGMRH-BDJLRTHQSA-N 0 0 517.050 3.284 1 0 KGAFRN CCN(Cc1cc(=O)oc2cc(Cl)ccc12)[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000027737109 561882061 /nfs/dbraw/zinc/88/20/61/561882061.db2.gz FLRZXQXHDBGMRH-BZNIZROVSA-N 0 0 517.050 3.284 1 0 KGAFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)[O-] ZINC000027741315 561882517 /nfs/dbraw/zinc/88/25/17/561882517.db2.gz IPBUPOIKMNEPGS-ULNSLHSMSA-N 0 0 598.700 3.271 1 0 KGAFRN C[C@@H](NC(=O)c1cnccn1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1 ZINC000027744913 561882956 /nfs/dbraw/zinc/88/29/56/561882956.db2.gz HFRQKDTUHISGPA-HXUWFJFHSA-N 0 0 559.602 3.064 1 0 KGAFRN CNC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000027747402 561883061 /nfs/dbraw/zinc/88/30/61/561883061.db2.gz PTFJRYATUATNPO-UIOOFZCWSA-N 0 0 547.677 3.300 1 0 KGAFRN COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000027754954 561883462 /nfs/dbraw/zinc/88/34/62/561883462.db2.gz UQUFRFSCUYVXBM-ADWVOTLJSA-N 0 0 655.796 3.263 1 0 KGAFRN COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000027756196 561883633 /nfs/dbraw/zinc/88/36/33/561883633.db2.gz UQUFRFSCUYVXBM-YPSSHVDOSA-N 0 0 655.796 3.263 1 0 KGAFRN C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1CO[N+](=O)[O-] ZINC000027765100 561884508 /nfs/dbraw/zinc/88/45/08/561884508.db2.gz WCHMGMWCCSRSHW-DEKQUFKTSA-N 0 0 539.581 3.131 1 0 KGAFRN C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1CO[N+](=O)[O-] ZINC000027765121 561884516 /nfs/dbraw/zinc/88/45/16/561884516.db2.gz WCHMGMWCCSRSHW-VIESYXDISA-N 0 0 539.581 3.131 1 0 KGAFRN C[C@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000027767892 561884822 /nfs/dbraw/zinc/88/48/22/561884822.db2.gz HBZDOJHKUXRMEL-GJJMEYSYSA-N 0 0 547.099 3.484 1 0 KGAFRN C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 ZINC000027768740 561884888 /nfs/dbraw/zinc/88/48/88/561884888.db2.gz MJHYBJOMJPGNMM-DEKQUFKTSA-N 0 0 539.581 3.131 1 0 KGAFRN 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561886641 /nfs/dbraw/zinc/88/66/41/561886641.db2.gz JQGICIAQDGHOMQ-VIESYXDISA-N 0 0 539.581 3.131 1 0 KGAFRN C[C@@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000027858810 561886745 /nfs/dbraw/zinc/88/67/45/561886745.db2.gz HBZDOJHKUXRMEL-KPGYKUMBSA-N 0 0 547.099 3.484 1 0 KGAFRN COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)S(C)(=O)=O ZINC000027860911 561887020 /nfs/dbraw/zinc/88/70/20/561887020.db2.gz SPAGCMPPUGYUHY-HHHXNRCGSA-N 0 0 589.762 3.488 1 0 KGAFRN COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)S(C)(=O)=O ZINC000027860918 561887056 /nfs/dbraw/zinc/88/70/56/561887056.db2.gz SPAGCMPPUGYUHY-MHZLTWQESA-N 0 0 589.762 3.488 1 0 KGAFRN O=C1NC(=O)[C@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)Oc4ccc(O)c([N-]S(=O)(=O)c5ccccc5)c4)CC3)cc2)S1 ZINC000027861535 561887143 /nfs/dbraw/zinc/88/71/43/561887143.db2.gz FIDRIQSPUFCEKZ-RRPNLBNLSA-N 0 0 612.730 3.043 1 0 KGAFRN 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CCOC(=O)c1cnc2ccc([C@]3(CCC(=O)CCc4ccc(OC)c(OC)c4)CCC(=O)NC3=O)cc2c1O ZINC000028256480 561911537 /nfs/dbraw/zinc/91/15/37/561911537.db2.gz NSSSIJMLNJBASA-PMERELPUSA-N 0 0 548.592 3.379 1 0 KGAFRN C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCc5ncc[nH]5)n(C)c4)n(C)c3)n(C)c2)n(C)c1 ZINC000028262157 561912286 /nfs/dbraw/zinc/91/22/86/561912286.db2.gz ICVUKZHBWJWENK-UHFFFAOYSA-N 0 0 732.600 3.340 1 0 KGAFRN CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](NC(=O)c1cccnc1)C(C)C)C(=O)c1nnc(C(C)(C)C)o1 ZINC000028262833 561912355 /nfs/dbraw/zinc/91/23/55/561912355.db2.gz GLCVPZJCGCTPNX-HJOGWXRNSA-N 0 0 574.682 3.498 1 0 KGAFRN CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccccc2)o1 ZINC000028262848 561912351 /nfs/dbraw/zinc/91/23/51/561912351.db2.gz AAEGBXIWQZHRAP-QFIPXVFZSA-N 0 0 532.576 3.364 1 0 KGAFRN CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccc3c(c2)OCO3)o1 ZINC000028263115 561912317 /nfs/dbraw/zinc/91/23/17/561912317.db2.gz 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NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1 ZINC000028365088 561917577 /nfs/dbraw/zinc/91/75/77/561917577.db2.gz FDRKJXHUGXZBQD-QFIPXVFZSA-N 0 0 614.522 3.298 1 0 KGAFRN NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1 ZINC000028365096 561917478 /nfs/dbraw/zinc/91/74/78/561917478.db2.gz FDRKJXHUGXZBQD-JOCHJYFZSA-N 0 0 614.522 3.298 1 0 KGAFRN CCCCOC(=O)N[C@@H](CNC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)Nc1ccc(Br)cn1 ZINC000028366119 561917657 /nfs/dbraw/zinc/91/76/57/561917657.db2.gz VMYNUSNUYFKELK-NRFANRHFSA-N 0 0 618.510 3.422 1 0 KGAFRN CCCCOC(=O)N[C@H](CNC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)Nc1ccc(Br)cn1 ZINC000028366124 561917669 /nfs/dbraw/zinc/91/76/69/561917669.db2.gz VMYNUSNUYFKELK-OAQYLSRUSA-N 0 0 618.510 3.422 1 0 KGAFRN CN(C)Cc1nccn1-c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1 ZINC000028366253 561917653 /nfs/dbraw/zinc/91/76/53/561917653.db2.gz MWAIBIFDJOMYFN-QFIPXVFZSA-N 0 0 582.503 3.231 1 0 KGAFRN NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Br)cn2)C(=O)NC2CCCC2)cc1 ZINC000028366260 561917698 /nfs/dbraw/zinc/91/76/98/561917698.db2.gz YVHMJCRBAQODQK-QFIPXVFZSA-N 0 0 614.522 3.345 1 0 KGAFRN NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Br)cn2)C(=O)NC2CCCC2)cc1 ZINC000028366268 561917642 /nfs/dbraw/zinc/91/76/42/561917642.db2.gz YVHMJCRBAQODQK-JOCHJYFZSA-N 0 0 614.522 3.345 1 0 KGAFRN COc1ccc(N(C(=O)Nc2cc(Cl)nnc2SCC(N)=O)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028367140 561917625 /nfs/dbraw/zinc/91/76/25/561917625.db2.gz QMUUGXZUWCOAQL-SFHVURJKSA-N 0 0 668.180 3.118 1 0 KGAFRN COc1ccc(N(C(=O)Nc2cc(Cl)nnc2SCC(N)=O)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028367147 561917867 /nfs/dbraw/zinc/91/78/67/561917867.db2.gz QMUUGXZUWCOAQL-GOSISDBHSA-N 0 0 668.180 3.118 1 0 KGAFRN OCCN(CCO)c1nc(NCc2ccc(C(F)(F)F)cc2)c2nc(N(CCO)CCO)nc(NCc3ccc(C(F)(F)F)cc3)c2n1 ZINC000028369164 561918081 /nfs/dbraw/zinc/91/80/81/561918081.db2.gz ANVGFNRRCNHLGU-UHFFFAOYSA-N 0 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NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cn2)NC(=O)c2cccnc2)cc1 ZINC000028376714 561919424 /nfs/dbraw/zinc/91/94/24/561919424.db2.gz JGVJWFRYFIRDTL-JOCHJYFZSA-N 0 0 623.489 3.319 1 0 KGAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H](CC(=O)Nc2ccc(Br)cn2)NC(=O)c2cccnc2)cc1 ZINC000028376722 561919410 /nfs/dbraw/zinc/91/94/10/561919410.db2.gz JGVJWFRYFIRDTL-QFIPXVFZSA-N 0 0 623.489 3.319 1 0 KGAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cn2)NC(=O)c2ccncc2)cc1 ZINC000028376903 561919426 /nfs/dbraw/zinc/91/94/26/561919426.db2.gz SNAJTJZQHOWXAL-JOCHJYFZSA-N 0 0 623.489 3.319 1 0 KGAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H](CC(=O)Nc2ccc(Br)cn2)NC(=O)c2ccncc2)cc1 ZINC000028376910 561919365 /nfs/dbraw/zinc/91/93/65/561919365.db2.gz SNAJTJZQHOWXAL-QFIPXVFZSA-N 0 0 623.489 3.319 1 0 KGAFRN CN(C)Cc1nccn1-c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1 ZINC000028377685 561919528 /nfs/dbraw/zinc/91/95/28/561919528.db2.gz BOOOMRPQCWNMRO-QFIPXVFZSA-N 0 0 538.052 3.122 1 0 KGAFRN COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1 ZINC000028378974 561919849 /nfs/dbraw/zinc/91/98/49/561919849.db2.gz WKDILKCNGHPSLM-MVPYWAIYSA-N 0 0 670.675 3.463 1 0 KGAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](Cc3ccccc3)C(=O)OCCCCn3cc(F)c(=O)[nH]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028381233 561920169 /nfs/dbraw/zinc/92/01/69/561920169.db2.gz SKFVJKOVFBXBGS-ZRZSVVQOSA-N 0 0 731.730 3.328 1 0 KGAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](Cc3ccccc3)C(=O)OCCCCn3cc(F)c(=O)[nH]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028381244 561920172 /nfs/dbraw/zinc/92/01/72/561920172.db2.gz SKFVJKOVFBXBGS-TVEKYVLPSA-N 0 0 731.730 3.328 1 0 KGAFRN C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C1C(=O)[N-]C(=O)N1C)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028381731 561920276 /nfs/dbraw/zinc/92/02/76/561920276.db2.gz XHQRXCCMFVCFTO-SYAGSKQDSA-N 0 0 513.683 3.472 1 0 KGAFRN COc1cc2c(cc1OCCCN1CCOCC1)ncnc2N1CCN(C(=S)NCc2ccc(C(F)(F)F)nc2)CC1 ZINC000028383598 561920674 /nfs/dbraw/zinc/92/06/74/561920674.db2.gz OIXITZJTKPFAKB-UHFFFAOYSA-N 0 0 605.687 3.350 1 0 KGAFRN CCCC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H]([NH3+])Cc2ccccc2F)cc1)C(=O)[O-] ZINC000028384628 561920804 /nfs/dbraw/zinc/92/08/04/561920804.db2.gz UKZYOBUKMZMZIX-GVXSCFBNSA-N 0 0 513.610 3.415 1 0 KGAFRN CCCC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H]([NH3+])Cc2ccccc2F)cc1)C(=O)[O-] ZINC000028384639 561920779 /nfs/dbraw/zinc/92/07/79/561920779.db2.gz UKZYOBUKMZMZIX-TUSQITKMSA-N 0 0 513.610 3.415 1 0 KGAFRN CCCC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2ccccc2F)cc1)C(=O)[O-] ZINC000028384654 561920806 /nfs/dbraw/zinc/92/08/06/561920806.db2.gz UKZYOBUKMZMZIX-IEZKXTBUSA-N 0 0 513.610 3.415 1 0 KGAFRN CCCC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2ccccc2F)cc1)C(=O)[O-] ZINC000028384661 561920773 /nfs/dbraw/zinc/92/07/73/561920773.db2.gz UKZYOBUKMZMZIX-ZODMCCGTSA-N 0 0 513.610 3.415 1 0 KGAFRN Cc1ccc(F)cc1C[C@H]([NH3+])CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@@H](C(=O)[O-])C(C)C)cc1 ZINC000028384668 561920829 /nfs/dbraw/zinc/92/08/29/561920829.db2.gz KQCGWLCCELPMEF-LLZJGCNPSA-N 0 0 513.610 3.189 1 0 KGAFRN Cc1ccc(F)cc1C[C@@H]([NH3+])CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@@H](C(=O)[O-])C(C)C)cc1 ZINC000028384674 561920808 /nfs/dbraw/zinc/92/08/08/561920808.db2.gz KQCGWLCCELPMEF-KTIWRFAQSA-N 0 0 513.610 3.189 1 0 KGAFRN CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC ZINC000028385157 561920901 /nfs/dbraw/zinc/92/09/01/561920901.db2.gz QUYMXKYHCFJIIB-RBQTUELASA-N 0 0 695.906 3.082 1 0 KGAFRN CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC ZINC000028385171 561920907 /nfs/dbraw/zinc/92/09/07/561920907.db2.gz QUYMXKYHCFJIIB-KLNGVHKYSA-N 0 0 695.906 3.082 1 0 KGAFRN CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC[C@@H](C)CC ZINC000028385699 561920883 /nfs/dbraw/zinc/92/08/83/561920883.db2.gz HEYZRIKYGFPDQJ-UOIYUCQCSA-N 0 0 709.933 3.330 1 0 KGAFRN CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC[C@@H](C)CC ZINC000028385712 561920889 /nfs/dbraw/zinc/92/08/89/561920889.db2.gz HEYZRIKYGFPDQJ-OIKQGTQPSA-N 0 0 709.933 3.330 1 0 KGAFRN CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H]([NH3+])Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)[O-] ZINC000028385925 561921032 /nfs/dbraw/zinc/92/10/32/561921032.db2.gz MAKUSAJTXWUWHK-NNSISHGFSA-N 0 0 571.543 3.437 1 0 KGAFRN CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)[O-] ZINC000028385931 561921075 /nfs/dbraw/zinc/92/10/75/561921075.db2.gz MAKUSAJTXWUWHK-HYGPGOAJSA-N 0 0 571.543 3.437 1 0 KGAFRN CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H]([NH3+])Cc2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000028386850 561921265 /nfs/dbraw/zinc/92/12/65/561921265.db2.gz GERHAXJHCLVDBJ-GRYUFTJMSA-N 0 0 517.573 3.020 1 0 KGAFRN CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000028386857 561921262 /nfs/dbraw/zinc/92/12/62/561921262.db2.gz GERHAXJHCLVDBJ-JHMXWDHMSA-N 0 0 517.573 3.020 1 0 KGAFRN CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000028386863 561921209 /nfs/dbraw/zinc/92/12/09/561921209.db2.gz BOXKSUJUMGYENC-VVMVZBAXSA-N 0 0 535.563 3.159 1 0 KGAFRN CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000028386869 561921218 /nfs/dbraw/zinc/92/12/18/561921218.db2.gz BOXKSUJUMGYENC-FMNCTDSISA-N 0 0 535.563 3.159 1 0 KGAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(-n2cc(-c4nccc5ccccc54)cn2)nc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000028387235 561921431 /nfs/dbraw/zinc/92/14/31/561921431.db2.gz FIQBKQNBKDSJOA-VGSCBBJJSA-N 0 0 676.475 3.055 1 0 KGAFRN OC[C@H]1O[C@H](n2cnc3c2nc(-n2cc(-c4nccc5ccccc54)cn2)nc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000028387241 561921398 /nfs/dbraw/zinc/92/13/98/561921398.db2.gz FIQBKQNBKDSJOA-KYMCINELSA-N 0 0 676.475 3.055 1 0 KGAFRN Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(NCCCN2CCOCC2)n1 ZINC000028388809 561921825 /nfs/dbraw/zinc/92/18/25/561921825.db2.gz NKGDTSPVRGEJTI-UHFFFAOYSA-N 0 0 532.649 3.147 1 0 KGAFRN CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccc(O)cc3)c3ccc(O)cc3)CC2)cc1 ZINC000028391512 561922345 /nfs/dbraw/zinc/92/23/45/561922345.db2.gz OSLXNRJMGNXNNS-UHFFFAOYSA-N 0 0 510.656 3.335 1 0 KGAFRN CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O ZINC000028393732 561922774 /nfs/dbraw/zinc/92/27/74/561922774.db2.gz IUIMYSRITOISQV-GXCCDKSUSA-N 0 0 660.681 3.460 1 0 KGAFRN Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)NC(C)(C)C ZINC000028455748 561923723 /nfs/dbraw/zinc/92/37/23/561923723.db2.gz CSWRAOHDICNMPU-NOOIUNMQSA-N 0 0 555.741 3.365 1 0 KGAFRN Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)NC(C)(C)C ZINC000028455754 561923696 /nfs/dbraw/zinc/92/36/96/561923696.db2.gz CSWRAOHDICNMPU-CWDLOFLHSA-N 0 0 555.741 3.365 1 0 KGAFRN CCCC[C@H](NC(=O)O[C@@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O ZINC000028455905 561923668 /nfs/dbraw/zinc/92/36/68/561923668.db2.gz AQMZQDJVQGMOQG-UFYCRDLUSA-N 0 0 545.612 3.082 1 0 KGAFRN CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O ZINC000028455907 561923651 /nfs/dbraw/zinc/92/36/51/561923651.db2.gz AQMZQDJVQGMOQG-SLFFLAALSA-N 0 0 545.612 3.082 1 0 KGAFRN COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N)c2cc1OC ZINC000028455923 561923675 /nfs/dbraw/zinc/92/36/75/561923675.db2.gz YKCCPPNGGCQENL-UHFFFAOYSA-N 0 0 505.600 3.407 1 0 KGAFRN CSN(C(=O)COc1nccc2ccccc21)[C@@H](C)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)C(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C ZINC000028455965 561923694 /nfs/dbraw/zinc/92/36/94/561923694.db2.gz IVIXSDOUKIZCHJ-XBYXKOEXSA-N 0 0 667.854 3.013 1 0 KGAFRN CSN(C(=O)COc1nccc2ccccc21)[C@@H](C)C(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C ZINC000028455972 561923704 /nfs/dbraw/zinc/92/37/04/561923704.db2.gz IVIXSDOUKIZCHJ-VZQKQYHESA-N 0 0 667.854 3.013 1 0 KGAFRN COc1ccc(CN(C)c2nc(OCCCO)nc3c2nc(OCCCO)nc3N(C)Cc2ccc(OC)c(OC)c2)cc1OC ZINC000028457177 561924194 /nfs/dbraw/zinc/92/41/94/561924194.db2.gz GLCBAPORWWKQQY-UHFFFAOYSA-N 0 0 638.722 3.249 1 0 KGAFRN C[C@@H](O)COc1nc2c(nc(OC[C@H](C)O)nc2N(C)Cc2ccccc2)c(N(C)Cc2ccccc2)n1 ZINC000028457908 561924266 /nfs/dbraw/zinc/92/42/66/561924266.db2.gz JCDLUXGSCQIUGM-BGYRXZFFSA-N 0 0 518.618 3.212 1 0 KGAFRN COc1ccc(CNc2nc(OC[C@@H](C)O)nc3c(NCc4ccc(OC)cc4)nc(OC[C@H](C)O)nc23)cc1 ZINC000028457911 561924298 /nfs/dbraw/zinc/92/42/98/561924298.db2.gz DAJXQFRIYUSOBI-HDICACEKSA-N 0 0 550.616 3.180 1 0 KGAFRN Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCOCC3)n2)cc1 ZINC000028457941 561924233 /nfs/dbraw/zinc/92/42/33/561924233.db2.gz JWONDXHWWLEZPM-UHFFFAOYSA-N 0 0 649.712 3.126 1 0 KGAFRN Cn1cc(NC(=O)c2ccc(NC(=O)c3nc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 ZINC000028458600 561924549 /nfs/dbraw/zinc/92/45/49/561924549.db2.gz MWORJSIWUYMSNT-UHFFFAOYSA-N 0 0 649.712 3.126 1 0 KGAFRN COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OCC[C@H]23)OC2CCCC2)cc1 ZINC000028459595 561924849 /nfs/dbraw/zinc/92/48/49/561924849.db2.gz HROGQBIYFLWWNM-QLHPUIKHSA-N 0 0 590.695 3.020 1 0 KGAFRN COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@H]3OCC[C@@H]32)OC2CCCC2)cc1 ZINC000028459598 561924756 /nfs/dbraw/zinc/92/47/56/561924756.db2.gz HROGQBIYFLWWNM-CRWBFSFISA-N 0 0 590.695 3.020 1 0 KGAFRN CS(=O)(=O)Oc1cccc2c(CC[NH2+]C[C@H](O)c3cccc([N-]S(=O)(=O)c4cccs4)c3)c[nH]c21 ZINC000028459773 561924826 /nfs/dbraw/zinc/92/48/26/561924826.db2.gz TVOPQHIKUYPQLB-FQEVSTJZSA-N 0 0 535.669 3.234 1 0 KGAFRN COc1ccc(CNc2nc(OCCCO)nc3c(NCc4ccc(OC)c(OC)c4)nc(OCCCO)nc23)cc1OC ZINC000028460227 561924872 /nfs/dbraw/zinc/92/48/72/561924872.db2.gz WMWZJQGYPRYJRM-UHFFFAOYSA-N 0 0 610.668 3.201 1 0 KGAFRN CCOC(=O)[C@@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000028460536 561925019 /nfs/dbraw/zinc/92/50/19/561925019.db2.gz IBFHOVQIZYFRCC-YKSBVNFPSA-N 0 0 503.573 3.190 1 0 KGAFRN CCOC(=O)[C@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000028460539 561925039 /nfs/dbraw/zinc/92/50/39/561925039.db2.gz IBFHOVQIZYFRCC-RDPSFJRHSA-N 0 0 503.573 3.190 1 0 KGAFRN CCOC(=O)[C@@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@H]1S(=O)(=O)c1ccccc1 ZINC000028460542 561925029 /nfs/dbraw/zinc/92/50/29/561925029.db2.gz IBFHOVQIZYFRCC-HYBUGGRVSA-N 0 0 503.573 3.190 1 0 KGAFRN CCOC(=O)[C@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@H]1S(=O)(=O)c1ccccc1 ZINC000028460545 561925083 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/nfs/dbraw/zinc/98/03/26/561980326.db2.gz AQZJWNRBWQVAFP-IAGOWNOFSA-N 0 0 508.069 3.285 1 0 KGAFRN CN1c2nc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)CC3)nn2S(=O)(=O)c2ccccc21 ZINC000028948643 561980336 /nfs/dbraw/zinc/98/03/36/561980336.db2.gz VPNTWLZLSWEYJW-UHFFFAOYSA-N 0 0 528.443 3.472 1 0 KGAFRN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3nc4n(n3)S(=O)(=O)c3ccccc3N4C)cc2)cc1 ZINC000028948710 561980389 /nfs/dbraw/zinc/98/03/89/561980389.db2.gz AGVWHIHKGVMYRK-UHFFFAOYSA-N 0 0 524.584 3.023 1 0 KGAFRN Cc1cc(C(=O)NC[C@H]2CN(c3cc(F)c4c(c3)CCCc3c(-c5cc(C)n(C)n5)n[nH]c3-4)C(=O)O2)nn1C ZINC000028949335 561980404 /nfs/dbraw/zinc/98/04/04/561980404.db2.gz NOCTYJMPPGKVKN-SFHVURJKSA-N 0 0 532.580 3.211 1 0 KGAFRN CN(C)S(=O)(=O)N(C)c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2 ZINC000028950039 561981203 /nfs/dbraw/zinc/98/12/03/561981203.db2.gz WQNMGAYGXFKICR-POURPWNDSA-N 0 0 564.708 3.350 1 0 KGAFRN COc1ccc(-c2nc(C(=O)N3CCN(c4ncccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12 ZINC000028950256 561981248 /nfs/dbraw/zinc/98/12/48/561981248.db2.gz WYICFGQGWWSBFA-UHFFFAOYSA-N 0 0 513.480 3.128 1 0 KGAFRN COc1cc(OC)nc(N2CCN(C(=O)c3nc(-c4ccc(OC)c5nc(C(F)(F)F)ccc45)oc3CN)CC2)n1 ZINC000028950260 561981258 /nfs/dbraw/zinc/98/12/58/561981258.db2.gz JQWUZRQDRJVXDJ-UHFFFAOYSA-N 0 0 573.532 3.146 1 0 KGAFRN COc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4cc(C)n[nH]4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12 ZINC000028950273 561981192 /nfs/dbraw/zinc/98/11/92/561981192.db2.gz KDJMRVWHETZTTP-UHFFFAOYSA-N 0 0 543.506 3.006 1 0 KGAFRN COc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12 ZINC000028950280 561981229 /nfs/dbraw/zinc/98/12/29/561981229.db2.gz BGCHWNIVGPABJF-UHFFFAOYSA-N 0 0 540.502 3.369 1 0 KGAFRN C[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028950676 561981387 /nfs/dbraw/zinc/98/13/87/561981387.db2.gz YAMNDFFLOPYHJZ-WIYYLYMNSA-N 0 0 514.088 3.329 1 0 KGAFRN CC(C)(C)c1cc(C(=O)NCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(C(C)(C)C)c1O ZINC000028950690 561981478 /nfs/dbraw/zinc/98/14/78/561981478.db2.gz WILCPLUIPOFNDM-VKUKUQHZSA-N 0 0 598.745 3.141 1 0 KGAFRN CC(C)(C)c1cc(C(=O)NCCc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc(C(C)(C)C)c1O ZINC000028950692 561981455 /nfs/dbraw/zinc/98/14/55/561981455.db2.gz GCZXLSYFHULECQ-HYHFPRINSA-N 0 0 618.735 3.455 1 0 KGAFRN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C)C(N)=O ZINC000028951327 561981564 /nfs/dbraw/zinc/98/15/64/561981564.db2.gz YQTOFIGPJMWJKX-JHVJFLLYSA-N 0 0 513.582 3.355 1 0 KGAFRN CS(=O)(=O)CCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 ZINC000028951758 561981819 /nfs/dbraw/zinc/98/18/19/561981819.db2.gz NXEKPYWQVKXSPV-UHFFFAOYSA-N 0 0 532.525 3.042 1 0 KGAFRN CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1 ZINC000028951848 561981817 /nfs/dbraw/zinc/98/18/17/561981817.db2.gz MEQSMKIFBMBPQX-UHFFFAOYSA-N 0 0 509.420 3.388 1 0 KGAFRN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)[C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)C1=O ZINC000028952551 561982069 /nfs/dbraw/zinc/98/20/69/561982069.db2.gz OKPNIXKQGNUEAU-RDGATRHJSA-N 0 0 513.598 3.474 1 0 KGAFRN Cc1cccc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000028953485 561982334 /nfs/dbraw/zinc/98/23/34/561982334.db2.gz NCENGFDAAPLRTP-KNGUAOONSA-N 0 0 599.728 3.131 1 0 KGAFRN Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)COC1(C)C ZINC000028953500 561982317 /nfs/dbraw/zinc/98/23/17/561982317.db2.gz CZOAKHMDOFGLRT-KHKYQDNNSA-N 0 0 629.754 3.104 1 0 KGAFRN Cc1nsc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)COC12CCCC2 ZINC000028953519 561982299 /nfs/dbraw/zinc/98/22/99/561982299.db2.gz DTYAWJGGKJDKPH-WGHHUXKWSA-N 0 0 662.809 3.095 1 0 KGAFRN COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O ZINC000028954133 561982963 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/nfs/dbraw/zinc/98/34/48/561983448.db2.gz HANRVBUMUWPYAA-SOAMZJECSA-N 0 0 635.698 3.114 1 0 KGAFRN COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2F)C(=O)Nc2ccccc2)cc1 ZINC000028957986 561983445 /nfs/dbraw/zinc/98/34/45/561983445.db2.gz GSVHAVSUJQZYEY-OFVILXPXSA-N 0 0 517.579 3.089 1 0 KGAFRN CC(=O)O[C@H]1[C@@H](O)[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 ZINC000028958328 561983664 /nfs/dbraw/zinc/98/36/64/561983664.db2.gz NRFWYZBOYUUFJB-CZAOESIRSA-N 0 0 502.604 3.325 1 0 KGAFRN Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1OC(=O)c1cc(C(F)(F)F)nn1C ZINC000028958499 561983710 /nfs/dbraw/zinc/98/37/10/561983710.db2.gz JUZGVTRVFSQERH-UHFFFAOYSA-N 0 0 594.494 3.447 1 0 KGAFRN Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(C(F)(F)F)nn1C ZINC000028958520 561983698 /nfs/dbraw/zinc/98/36/98/561983698.db2.gz IZQPYVXIZWAWRQ-UHFFFAOYSA-N 0 0 593.510 3.480 1 0 KGAFRN CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc(O)cc4)CC3)c(F)c2)C(=O)O1 ZINC000028958879 561983699 /nfs/dbraw/zinc/98/36/99/561983699.db2.gz DUAHQQRIZLTXPE-CRAXIPPQSA-N 0 0 510.566 3.133 1 0 KGAFRN CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)c(F)c2)C(=O)O1 ZINC000028958892 561983687 /nfs/dbraw/zinc/98/36/87/561983687.db2.gz SKRXAXOMOXGVQQ-OIHWHRODSA-N 0 0 538.576 3.156 1 0 KGAFRN O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 ZINC000028962169 561984386 /nfs/dbraw/zinc/98/43/86/561984386.db2.gz PEBMIPCDJVXDNK-MHKCACEHSA-N 0 0 547.677 3.355 1 0 KGAFRN CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C ZINC000028965931 561985013 /nfs/dbraw/zinc/98/50/13/561985013.db2.gz UXCSNSOTUMWQCG-OTJWULCMSA-N 0 0 613.844 3.145 1 0 KGAFRN CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O ZINC000028966038 561985160 /nfs/dbraw/zinc/98/51/60/561985160.db2.gz UXCSNSOTUMWQCG-ZIUUJSQJSA-N 0 0 613.844 3.145 1 0 KGAFRN CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O ZINC000028966044 561985161 /nfs/dbraw/zinc/98/51/61/561985161.db2.gz ZNEBCQZVQWJZPF-ZIUUJSQJSA-N 0 0 613.844 3.145 1 0 KGAFRN CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000028966048 561985183 /nfs/dbraw/zinc/98/51/83/561985183.db2.gz GUCGCZADXZBWLB-ZIUUJSQJSA-N 0 0 613.844 3.145 1 0 KGAFRN CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000028966054 561985153 /nfs/dbraw/zinc/98/51/53/561985153.db2.gz GUCGCZADXZBWLB-HWVUQVAQSA-N 0 0 613.844 3.145 1 0 KGAFRN CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)O)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C ZINC000028972702 561986103 /nfs/dbraw/zinc/98/61/03/561986103.db2.gz ICBGXYZZSDQEAW-CEVPYIJPSA-N 0 0 582.687 3.355 1 0 KGAFRN CC(C)=CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)C)[C@](O)(COC(=O)CC(C)C)[C@H]21 ZINC000028972736 561986082 /nfs/dbraw/zinc/98/60/82/561986082.db2.gz HCGUNEDCTVLVNP-HVLDEAOBSA-N 0 0 522.591 3.134 1 0 KGAFRN CC1(C)C[NH+]=C([C@@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977449 561987115 /nfs/dbraw/zinc/98/71/15/561987115.db2.gz MPATWCVMQRCFQR-MOPGFXCFSA-N 0 0 558.604 3.106 1 0 KGAFRN CC1(C)C[NH+]=C([C@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977454 561987160 /nfs/dbraw/zinc/98/71/60/561987160.db2.gz MPATWCVMQRCFQR-OALUTQOASA-N 0 0 558.604 3.106 1 0 KGAFRN CC1(C)C[NH+]=C([C@@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977459 561987124 /nfs/dbraw/zinc/98/71/24/561987124.db2.gz MPATWCVMQRCFQR-RTBURBONSA-N 0 0 558.604 3.106 1 0 KGAFRN CC1(C)C[NH+]=C([C@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977464 561987210 /nfs/dbraw/zinc/98/72/10/561987210.db2.gz MPATWCVMQRCFQR-RBUKOAKNSA-N 0 0 558.604 3.106 1 0 KGAFRN O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977566 561987337 /nfs/dbraw/zinc/98/73/37/561987337.db2.gz GHZZKDIRNWVGOA-VJTSUQJLSA-N 0 0 570.668 3.059 1 0 KGAFRN O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977572 561987321 /nfs/dbraw/zinc/98/73/21/561987321.db2.gz GHZZKDIRNWVGOA-GPXOXTDOSA-N 0 0 570.668 3.059 1 0 KGAFRN O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977577 561987280 /nfs/dbraw/zinc/98/72/80/561987280.db2.gz GHZZKDIRNWVGOA-PZUNEJSGSA-N 0 0 570.668 3.059 1 0 KGAFRN O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977583 561987261 /nfs/dbraw/zinc/98/72/61/561987261.db2.gz GHZZKDIRNWVGOA-QLBJFCOMSA-N 0 0 570.668 3.059 1 0 KGAFRN O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](Cc4ccccc4F)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977589 561987265 /nfs/dbraw/zinc/98/72/65/561987265.db2.gz HRQDONKCLCDEJL-ZODMCCGTSA-N 0 0 588.658 3.199 1 0 KGAFRN O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](Cc4ccccc4F)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977595 561987343 /nfs/dbraw/zinc/98/73/43/561987343.db2.gz HRQDONKCLCDEJL-SDUSCBPUSA-N 0 0 588.658 3.199 1 0 KGAFRN O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](Cc4ccccc4F)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977600 561987287 /nfs/dbraw/zinc/98/72/87/561987287.db2.gz HRQDONKCLCDEJL-IEZKXTBUSA-N 0 0 588.658 3.199 1 0 KGAFRN O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](Cc4ccccc4F)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977607 561987284 /nfs/dbraw/zinc/98/72/84/561987284.db2.gz HRQDONKCLCDEJL-NQHRYMMQSA-N 0 0 588.658 3.199 1 0 KGAFRN O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](CCc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977614 561987277 /nfs/dbraw/zinc/98/72/77/561987277.db2.gz LEUYMQLWZMGUTG-AFESJLNVSA-N 0 0 584.695 3.450 1 0 in-vitro KGAFRN O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](CCc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977620 561987259 /nfs/dbraw/zinc/98/72/59/561987259.db2.gz LEUYMQLWZMGUTG-ARMFNRFLSA-N 0 0 584.695 3.450 1 0 KGAFRN O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](CCc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977626 561987345 /nfs/dbraw/zinc/98/73/45/561987345.db2.gz LEUYMQLWZMGUTG-DMTNHVFBSA-N 0 0 584.695 3.450 1 0 KGAFRN O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=[NH+]C[C@@H](CCc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977632 561987269 /nfs/dbraw/zinc/98/72/69/561987269.db2.gz LEUYMQLWZMGUTG-LGPLSSKUSA-N 0 0 584.695 3.450 1 0 KGAFRN Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=[NH+]C[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028977687 561987263 /nfs/dbraw/zinc/98/72/63/561987263.db2.gz WKMAICJDDONBOR-ZPJFYFFZSA-N 0 0 706.840 3.388 1 0 KGAFRN Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=[NH+]C[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028977693 561987290 /nfs/dbraw/zinc/98/72/90/561987290.db2.gz WKMAICJDDONBOR-MGONOCMRSA-N 0 0 706.840 3.388 1 0 KGAFRN Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=[NH+]C[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028977699 561987301 /nfs/dbraw/zinc/98/73/01/561987301.db2.gz WKMAICJDDONBOR-HCLMJZEPSA-N 0 0 706.840 3.388 1 0 KGAFRN Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=[NH+]C[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028977706 561987317 /nfs/dbraw/zinc/98/73/17/561987317.db2.gz WKMAICJDDONBOR-LDVROUIZSA-N 0 0 706.840 3.388 1 0 KGAFRN Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)C(=O)[O-])cc1 ZINC000028978669 561987971 /nfs/dbraw/zinc/98/79/71/561987971.db2.gz VWDASDWMYRCPOB-KYJUHHDHSA-N 0 0 590.746 3.282 1 0 KGAFRN CNS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979595 561988241 /nfs/dbraw/zinc/98/82/41/561988241.db2.gz LYSXNUYBLRZDFY-IYPOZPNPSA-N 0 0 553.087 3.067 1 0 KGAFRN CNS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979599 561988313 /nfs/dbraw/zinc/98/83/13/561988313.db2.gz LYSXNUYBLRZDFY-YLZCUGDYSA-N 0 0 553.087 3.067 1 0 KGAFRN CN(C)S(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979621 561988265 /nfs/dbraw/zinc/98/82/65/561988265.db2.gz LLWQJQVMOJMEHD-XYDKVEKUSA-N 0 0 567.114 3.409 1 0 KGAFRN CN(C)S(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979627 561988328 /nfs/dbraw/zinc/98/83/28/561988328.db2.gz LLWQJQVMOJMEHD-XUDAUXSOSA-N 0 0 567.114 3.409 1 0 KGAFRN COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1OC ZINC000028979719 561988285 /nfs/dbraw/zinc/98/82/85/561988285.db2.gz LQNSXPJEKWTUPK-QHCPKHFHSA-N 0 0 527.577 3.080 1 0 KGAFRN COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1 ZINC000028979737 561988277 /nfs/dbraw/zinc/98/82/77/561988277.db2.gz XLFMAUBWHRIARE-VWLOTQADSA-N 0 0 511.578 3.114 1 0 KGAFRN CC(C)Cn1c(=O)[nH]c2[nH]c(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)nc2c1=O ZINC000029037339 561988404 /nfs/dbraw/zinc/98/84/04/561988404.db2.gz DLJCOAYSXAVQNE-UHFFFAOYSA-N 0 0 500.441 3.050 1 0 KGAFRN CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(I)c(c43)C[C@H]21 ZINC000029038632 561989164 /nfs/dbraw/zinc/98/91/64/561989164.db2.gz AJDCYXYRCBVXFK-HGHGUNKESA-N 0 0 541.437 3.476 1 0 KGAFRN CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCc2nnn[n-]2)c1 ZINC000029038841 561989305 /nfs/dbraw/zinc/98/93/05/561989305.db2.gz NWNAJZAIHGZXNI-UHFFFAOYSA-N 0 0 556.699 3.440 1 0 KGAFRN C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(CCCc1ccc(F)cc1)CC(F)(F)F ZINC000029039059 561989528 /nfs/dbraw/zinc/98/95/28/561989528.db2.gz UDHGEHYYTGTWBP-IERDGZPVSA-N 0 0 523.535 3.384 1 0 KGAFRN C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)n1)c1ccccc1 ZINC000029039561 561989940 /nfs/dbraw/zinc/98/99/40/561989940.db2.gz ATOFQCNJCIXUFD-ANFLZCCJSA-N 0 0 590.644 3.093 1 0 KGAFRN CC(C)(NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)n1)c1ccccc1 ZINC000029039563 561989944 /nfs/dbraw/zinc/98/99/44/561989944.db2.gz JDZRKOSYRSDDBS-NSOVKSMOSA-N 0 0 604.671 3.268 1 0 KGAFRN Cc1cc(N2CCOCC2)cc2nc(-c3c(NCCc4ncn(C)c4Br)cc[nH]c3=O)[nH]c21 ZINC000029040909 561990868 /nfs/dbraw/zinc/99/08/68/561990868.db2.gz FAQGLJKGDVZPDX-UHFFFAOYSA-N 0 0 512.412 3.214 1 0 KGAFRN COCCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3cc(N4CCOCC4)cc(C)c3[nH]2)c1Cl ZINC000029040923 561990859 /nfs/dbraw/zinc/99/08/59/561990859.db2.gz FEPRJDAIWVLTCT-UHFFFAOYSA-N 0 0 512.014 3.214 1 0 KGAFRN Cc1nn(CCNc2cc[nH]c(=O)c2-c2nc3cc(N4CCOCC4)cc(C)c3[nH]2)cc1Br ZINC000029040957 561990907 /nfs/dbraw/zinc/99/09/07/561990907.db2.gz PHKTZLASXCDJCI-UHFFFAOYSA-N 0 0 512.412 3.443 1 0 KGAFRN Cc1c(Br)cnn1CCNc1cc[nH]c(=O)c1-c1nc2cc(N3CCOCC3)cc(C)c2[nH]1 ZINC000029040959 561990863 /nfs/dbraw/zinc/99/08/63/561990863.db2.gz HTLNNABLOVETLI-UHFFFAOYSA-N 0 0 512.412 3.443 1 0 KGAFRN CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000029042686 581096469 /nfs/dbraw/zinc/09/64/69/581096469.db2.gz IXQKXEUSCPEQRD-LBZJXHIISA-N 0 0 558.712 3.499 1 0 KGAFRN CC(C)(C)CCn1nc(CC2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029042872 561991642 /nfs/dbraw/zinc/99/16/42/561991642.db2.gz MFHYQMUJKXMFAQ-UHFFFAOYSA-N 0 0 551.691 3.050 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@H](CCC(=O)[O-])Cc2ccccc2)cs1)C(C)C ZINC000029043043 561991749 /nfs/dbraw/zinc/99/17/49/561991749.db2.gz VTQTWCHAIOPJDS-UMGCNSKESA-N 0 0 627.808 3.346 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@H](CCC(=O)[O-])Cc2ccccc2)cs1)C(C)C ZINC000029043145 561991973 /nfs/dbraw/zinc/99/19/73/561991973.db2.gz VTQTWCHAIOPJDS-CPOSSFAPSA-N 0 0 627.808 3.346 1 0 KGAFRN C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccco2)C1 ZINC000029043789 561992034 /nfs/dbraw/zinc/99/20/34/561992034.db2.gz LUIXMBOGHJOEIN-MJEZEWASSA-N 0 0 518.408 3.374 1 0 KGAFRN CCOC(=O)C1=CN(c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2C)NN1 ZINC000029044555 561992288 /nfs/dbraw/zinc/99/22/88/561992288.db2.gz IEYQDYHZKZXBJO-UHFFFAOYSA-N 0 0 531.635 3.159 1 0 KGAFRN COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCc4ccncc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029045623 561992615 /nfs/dbraw/zinc/99/26/15/561992615.db2.gz KJIKZGJCLCJFAU-UHFFFAOYSA-N 0 0 593.710 3.307 1 0 KGAFRN COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCc4cccnc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029045758 561992625 /nfs/dbraw/zinc/99/26/25/561992625.db2.gz NUHXXJKIOYYSAB-UHFFFAOYSA-N 0 0 593.710 3.307 1 0 KGAFRN Cc1c(C(N)=O)cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)c12 ZINC000029048629 561993756 /nfs/dbraw/zinc/99/37/56/561993756.db2.gz CDCAOMITNUMWSM-UHFFFAOYSA-N 0 0 503.538 3.417 1 0 KGAFRN CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2c1C ZINC000029049139 561993813 /nfs/dbraw/zinc/99/38/13/561993813.db2.gz LNFCZNULHJNFCG-UHFFFAOYSA-N 0 0 514.590 3.323 1 0 KGAFRN O=C(COc1ccc(Nc2nc(OCCc3c[nH]c4cc(Br)ccc34)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)N1CCCC1 ZINC000029050752 561994191 /nfs/dbraw/zinc/99/41/91/561994191.db2.gz FUNQQOHXPDXABS-GUYMFIDCSA-N 0 0 708.570 3.048 1 0 KGAFRN CCCC=Cc1cn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O ZINC000029052850 561994686 /nfs/dbraw/zinc/99/46/86/561994686.db2.gz ZQAWEGVAHRMQAY-BQYQJAHWSA-N 0 0 522.649 3.346 1 0 KGAFRN CC(C)CCn1cc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029053548 561994677 /nfs/dbraw/zinc/99/46/77/561994677.db2.gz PKNPUXNJTPBFHM-UHFFFAOYSA-N 0 0 536.657 3.261 1 0 KGAFRN CC(C)CCn1cc(-c2ccccc2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029053743 561994681 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ZINC000034718173 562040425 /nfs/dbraw/zinc/04/04/25/562040425.db2.gz FLRZXQXHDBGMRH-MEDUHNTESA-N 0 0 517.050 3.284 1 0 KGAFRN CCN(Cc1cc(=O)oc2cc(Cl)ccc12)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000034718175 562040398 /nfs/dbraw/zinc/04/03/98/562040398.db2.gz FLRZXQXHDBGMRH-ZBEGNZNMSA-N 0 0 517.050 3.284 1 0 KGAFRN COc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)n2)CC2CC2)c1 ZINC000034786432 562040544 /nfs/dbraw/zinc/04/05/44/562040544.db2.gz KPJMFYHMIKOODN-RRPNLBNLSA-N 0 0 523.655 3.202 1 0 KGAFRN CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000034787177 562040580 /nfs/dbraw/zinc/04/05/80/562040580.db2.gz ODHPWNPECYPNFQ-IZZNHLLZSA-N 0 0 518.676 3.190 1 0 KGAFRN CCn1c2cc(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)[nH]c2c(=O)n(CC)c1=O ZINC000034800774 562040999 /nfs/dbraw/zinc/04/09/99/562040999.db2.gz FHNRQFQBRJWCQY-UHFFFAOYSA-N 0 0 553.660 3.280 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C ZINC000034802540 562042014 /nfs/dbraw/zinc/04/20/14/562042014.db2.gz YIFPZVMURBGBNU-NHVLHDLVSA-N 0 0 693.908 3.101 1 0 in-vivo KGAFRN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C ZINC000034802543 562042099 /nfs/dbraw/zinc/04/20/99/562042099.db2.gz PXJWGKDQRNBYKI-HUHPYHTRSA-N 0 0 622.829 3.452 1 0 in-vivo KGAFRN CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cc(OC)ccc1C)[C@@H](C)CC ZINC000034802571 562042102 /nfs/dbraw/zinc/04/21/02/562042102.db2.gz UMASYPJHBOWLCA-HVLXEHQLSA-N 0 0 505.700 3.275 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)NCCCc1ccccc1 ZINC000034802578 562042090 /nfs/dbraw/zinc/04/20/90/562042090.db2.gz DYQLFOSXHUWNAY-VITPZRMMSA-N 0 0 649.877 3.067 1 0 KGAFRN CCCN(CCC)S(=O)(=O)c1ncc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc43)cn2)cn1 ZINC000034802999 562042348 /nfs/dbraw/zinc/04/23/48/562042348.db2.gz BXDOBQYUCLJNAE-UHFFFAOYSA-N 0 0 680.792 3.126 1 0 KGAFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1 ZINC000034803174 562042599 /nfs/dbraw/zinc/04/25/99/562042599.db2.gz ZTHSETGUYKRPPC-KCHLEUMXSA-N 0 0 559.663 3.474 1 0 KGAFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1 ZINC000034803180 562042574 /nfs/dbraw/zinc/04/25/74/562042574.db2.gz ZTHSETGUYKRPPC-PKTNWEFCSA-N 0 0 559.663 3.474 1 0 KGAFRN CCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1 ZINC000034803195 562042590 /nfs/dbraw/zinc/04/25/90/562042590.db2.gz PMPMASVQVLNSMI-VXNXHJTFSA-N 0 0 511.619 3.031 1 0 KGAFRN CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C ZINC000034804732 562043340 /nfs/dbraw/zinc/04/33/40/562043340.db2.gz UIUWSHIRBDIYGM-QLEUBDALSA-N 0 0 654.874 3.472 1 0 in-vivo KGAFRN O=S1(=O)CCC(c2c(-c3ccc(OCc4ccccc4)cc3)cnc3c(-c4nn[nH]n4)cnn32)CC1 ZINC000034820023 562043603 /nfs/dbraw/zinc/04/36/03/562043603.db2.gz NMKZXJCWZGLCIA-UHFFFAOYSA-N 0 0 501.572 3.448 1 0 KGAFRN CCn1c2c(C(=O)N3CCN(c4ccccc4)CC3)cnn2c(=O)c2c1CCN(Cc1ccc(OC)cc1)C2 ZINC000034871679 562043760 /nfs/dbraw/zinc/04/37/60/562043760.db2.gz GDUJKQNKJHANMV-UHFFFAOYSA-N 0 0 526.641 3.045 1 0 KGAFRN CCn1c2c(C(=O)Nc3ccc(C(=O)OC)cc3)cnn2c(=O)c2c1CCN(Cc1ccc(OC)cc1)C2 ZINC000034871690 562043731 /nfs/dbraw/zinc/04/37/31/562043731.db2.gz ZCPJJZRRNXZVMP-UHFFFAOYSA-N 0 0 515.570 3.122 1 0 KGAFRN COc1cc([C@@H]2c3cc4c(cc3[C@](O)(C3(O)CCCCC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000034884895 562043912 /nfs/dbraw/zinc/04/39/12/562043912.db2.gz XUSNZMWIHIUYAB-VLRVBGRWSA-N 0 0 512.555 3.259 1 0 KGAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@](O)(C3(O)CCCCC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000034884896 562043938 /nfs/dbraw/zinc/04/39/38/562043938.db2.gz XUSNZMWIHIUYAB-CKXGOFNASA-N 0 0 512.555 3.259 1 0 KGAFRN O=C(NCCO)C1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c3cccc4Cl)no2)CC1 ZINC000034891562 562043921 /nfs/dbraw/zinc/04/39/21/562043921.db2.gz LWGLRJNLSYGTFW-UHFFFAOYSA-N 0 0 502.015 3.092 1 0 KGAFRN CCCCN(CC[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000034946425 562044028 /nfs/dbraw/zinc/04/40/28/562044028.db2.gz SEPMRQHFLHXBBG-QFIPXVFZSA-N 0 0 501.649 3.196 1 0 KGAFRN CCCSc1sc(N)nc1-c1ccc(P(=O)(N[C@@H](C)C(=O)OCC)N[C@@H](C)C(=O)OCC)o1 ZINC000034946721 562044074 /nfs/dbraw/zinc/04/40/74/562044074.db2.gz PCQALLUUQIETDZ-STQMWFEESA-N 0 0 518.598 3.388 1 0 KGAFRN CNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O ZINC000034960348 562044167 /nfs/dbraw/zinc/04/41/67/562044167.db2.gz NUEBFASKVIDNSK-UHFFFAOYSA-N 0 0 524.625 3.247 1 0 KGAFRN CC[C@@H](C1=N[C@H]2CC(=O)O[C@@]2(COc2c(F)c(F)cc(F)c2F)O1)n1cccc(NC(=O)OC)c1=O ZINC000034983285 562044124 /nfs/dbraw/zinc/04/41/24/562044124.db2.gz IJABNRAKWMCUGG-OKHZJLECSA-N 0 0 513.400 3.054 1 0 KGAFRN Cc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)n1-c1cccc2ccc(C)nc21 ZINC000035002943 562044328 /nfs/dbraw/zinc/04/43/28/562044328.db2.gz DSGBZNXYHOTNGR-UHFFFAOYSA-N 0 0 503.009 3.464 1 0 KGAFRN COc1cc2cccnc2c(-n2c(C)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c1 ZINC000035002949 562044337 /nfs/dbraw/zinc/04/43/37/562044337.db2.gz DNQAVKBLXLWBRB-UHFFFAOYSA-N 0 0 519.008 3.164 1 0 KGAFRN COc1cc(C(C)C)c(Oc2cnc(NC(=O)N3CCOCC3)nc2N)cc1I ZINC000035297952 562045146 /nfs/dbraw/zinc/04/51/46/562045146.db2.gz XLLIAPFLGMLBHT-UHFFFAOYSA-N 0 0 513.336 3.452 1 0 KGAFRN O=C(CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccccc2F)C1=O)N1CCOCC1 ZINC000035324486 562045180 /nfs/dbraw/zinc/04/51/80/562045180.db2.gz TUAHGRKKOUYXOW-AREMUKBSSA-N 0 0 515.545 3.016 1 0 KGAFRN O=C(Cn1c2ccccc2n(-c2ccccn2)c1=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 ZINC000035821891 562045324 /nfs/dbraw/zinc/04/53/24/562045324.db2.gz NPVWCAICMFQSJF-LJAQVGFWSA-N 0 0 502.534 3.210 1 0 KGAFRN O=C(Cn1c2ccccc2n(-c2ccccn2)c1=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21 ZINC000035821892 562045359 /nfs/dbraw/zinc/04/53/59/562045359.db2.gz NPVWCAICMFQSJF-GDLZYMKVSA-N 0 0 502.534 3.210 1 0 KGAFRN CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3CCC(CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000035953277 562045968 /nfs/dbraw/zinc/04/59/68/562045968.db2.gz GHHUJPFVTHAWJJ-LEWJYISDSA-N 0 0 501.045 3.128 1 0 KGAFRN [NH3+][C@H](Cc1cc(I)c(OCCc2ccccc2)c(I)c1)C(=O)[O-] ZINC000036011782 562046029 /nfs/dbraw/zinc/04/60/29/562046029.db2.gz ZCGXVDIFRDEDEG-OAHLLOKOSA-N 0 0 537.135 3.472 1 0 KGAFRN [NH3+][C@H](Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1)C(=O)[O-] ZINC000036011784 562046071 /nfs/dbraw/zinc/04/60/71/562046071.db2.gz QOJMECIIVGHXAH-OAHLLOKOSA-N 0 0 553.134 3.177 1 0 KGAFRN COc1ccc(CCOc2c(I)cc(C[C@@H]([NH3+])C(=O)[O-])cc2I)cc1 ZINC000036011785 562046170 /nfs/dbraw/zinc/04/61/70/562046170.db2.gz RRCTXVSLSNSHLK-MRXNPFEDSA-N 0 0 567.161 3.480 1 0 KGAFRN [NH3+][C@H](Cc1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)[O-] ZINC000036011787 562046156 /nfs/dbraw/zinc/04/61/56/562046156.db2.gz NCBIOIFTGGTKPS-CQSZACIVSA-N 0 0 523.108 3.429 1 0 KGAFRN [NH3+][C@H](Cc1cc(I)c(OCCc2cccc(O)c2)c(I)c1)C(=O)[O-] ZINC000036011789 562046162 /nfs/dbraw/zinc/04/61/62/562046162.db2.gz NXOGUYHNNWMVAX-OAHLLOKOSA-N 0 0 553.134 3.177 1 0 KGAFRN Nc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 ZINC000036093430 562047196 /nfs/dbraw/zinc/04/71/96/562047196.db2.gz PYACADUHDHRESY-LSYYVWMOSA-N 0 0 569.703 3.297 1 0 KGAFRN O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1cccnc1)N1CCC(CCF)CC1 ZINC000036093431 562047172 /nfs/dbraw/zinc/04/71/72/562047172.db2.gz IWGZNXJOJJHGQP-IGKIAQTJSA-N 0 0 555.676 3.110 1 0 KGAFRN O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccncc1)N1CCC(CCF)CC1 ZINC000036093432 562047159 /nfs/dbraw/zinc/04/71/59/562047159.db2.gz HVEWIOIUIVIDHA-IGKIAQTJSA-N 0 0 555.676 3.110 1 0 KGAFRN O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc(O)cc1)N1CCC(CCF)CC1 ZINC000036093433 562047175 /nfs/dbraw/zinc/04/71/75/562047175.db2.gz CTPDUUGHVJVZPO-CUBQBAPOSA-N 0 0 570.687 3.421 1 0 KGAFRN Nc1cc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)ccc1O ZINC000036093436 562047213 /nfs/dbraw/zinc/04/72/13/562047213.db2.gz HRHRKYASCRBKQN-FIPFOOKPSA-N 0 0 585.702 3.003 1 0 KGAFRN O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)OCO2)N1CCC(CCF)CC1 ZINC000036093437 562047142 /nfs/dbraw/zinc/04/71/42/562047142.db2.gz LXFFDVVDVWUJRT-OUTSHDOLSA-N 0 0 598.697 3.444 1 0 KGAFRN O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccccn1)N1CCC(CCF)CC1 ZINC000036093441 562047217 /nfs/dbraw/zinc/04/72/17/562047217.db2.gz IAGAHCDOJFPPDY-HOFKKMOUSA-N 0 0 555.676 3.110 1 0 KGAFRN Cc1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000036139704 562047740 /nfs/dbraw/zinc/04/77/40/562047740.db2.gz FHGXAASKOJAWKN-XNJVZLJXSA-N 0 0 627.830 3.175 1 0 KGAFRN CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000036139827 562047836 /nfs/dbraw/zinc/04/78/36/562047836.db2.gz NBTQOOJUNCNMQJ-XNJVZLJXSA-N 0 0 612.815 3.472 1 0 KGAFRN CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2OCC[C@H]2C1)S(=O)(=O)c1ccc(N)cc1 ZINC000036140491 562048033 /nfs/dbraw/zinc/04/80/33/562048033.db2.gz KFUNUQZZJWGUMU-ALGXSDSDSA-N 0 0 545.702 3.181 1 0 KGAFRN CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2OCC[C@H]2C1)S(=O)(=O)c1ccc(N)cc1 ZINC000036140495 562047982 /nfs/dbraw/zinc/04/79/82/562047982.db2.gz KFUNUQZZJWGUMU-JJSZSIPESA-N 0 0 545.702 3.181 1 0 KGAFRN CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2OCC[C@H]2C1)S(=O)(=O)c1ccc(CO)cc1 ZINC000036140507 562048023 /nfs/dbraw/zinc/04/80/23/562048023.db2.gz VYBDPVQMILRSMK-RDOUGGHTSA-N 0 0 560.713 3.092 1 0 KGAFRN CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2OCC[C@H]2C1)S(=O)(=O)c1ccc(CO)cc1 ZINC000036140511 562047977 /nfs/dbraw/zinc/04/79/77/562047977.db2.gz VYBDPVQMILRSMK-GMQNGPPWSA-N 0 0 560.713 3.092 1 0 KGAFRN Cc1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H]2CC(=O)O[C@@H]2O)C1=O ZINC000036143563 562048080 /nfs/dbraw/zinc/04/80/80/562048080.db2.gz PBQHVEWSGIMXQE-CTWZREHQSA-N 0 0 591.020 3.200 1 0 KGAFRN Cc1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H]2CC(=O)O[C@H]2O)C1=O ZINC000036143567 562048061 /nfs/dbraw/zinc/04/80/61/562048061.db2.gz PBQHVEWSGIMXQE-QFWOEDSFSA-N 0 0 591.020 3.200 1 0 KGAFRN CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)NCCOc2ccccc2CCCNC1=O ZINC000036160634 562048524 /nfs/dbraw/zinc/04/85/24/562048524.db2.gz GATBDLOFGQKRNC-ZWEKWIFMSA-N 0 0 528.738 3.482 1 0 KGAFRN CC(C)C[C@H]1C(=O)NCCCc2ccccc2OCCN[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)C(=O)N1C ZINC000036160639 562048538 /nfs/dbraw/zinc/04/85/38/562048538.db2.gz NHQNHINOQQUCII-IUAQSZDVSA-N 0 0 566.743 3.048 1 0 KGAFRN CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCc2ccccc2CCCCNC1=O 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KGAFRN CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)CCSC(=O)C[NH3+] ZINC000036757834 562061323 /nfs/dbraw/zinc/06/13/23/562061323.db2.gz ORHSALWYVNFUGB-LEWJYISDSA-N 0 0 569.771 3.235 1 0 KGAFRN CC(=O)S[C@H](CCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)CCSC(=O)C[NH3+] ZINC000036757835 562061290 /nfs/dbraw/zinc/06/12/90/562061290.db2.gz ORHSALWYVNFUGB-NHCUHLMSSA-N 0 0 569.771 3.235 1 0 KGAFRN CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)CCSC(=O)C[NH3+] ZINC000036757836 562061287 /nfs/dbraw/zinc/06/12/87/562061287.db2.gz ORHSALWYVNFUGB-SFTDATJTSA-N 0 0 569.771 3.235 1 0 KGAFRN CC(=O)S[C@H](CCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)CCSC(=O)C[NH3+] ZINC000036757837 562061364 /nfs/dbraw/zinc/06/13/64/562061364.db2.gz ORHSALWYVNFUGB-RTWAWAEBSA-N 0 0 569.771 3.235 1 0 KGAFRN COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000036774682 562061613 /nfs/dbraw/zinc/06/16/13/562061613.db2.gz UQUFRFSCUYVXBM-CTOPJWKISA-N 0 0 655.796 3.263 1 0 KGAFRN COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000036774684 562061627 /nfs/dbraw/zinc/06/16/27/562061627.db2.gz UQUFRFSCUYVXBM-VTVOJNOMSA-N 0 0 655.796 3.263 1 0 KGAFRN CCn1c2c(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cnn2c(=O)c2c1CCN(Cc1ccc(OC)cc1)C2 ZINC000038139849 562062700 /nfs/dbraw/zinc/06/27/00/562062700.db2.gz WPDAGUPCJDNXGT-UHFFFAOYSA-N 0 0 568.678 3.248 1 0 KGAFRN O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)CC1 ZINC000038139864 562062727 /nfs/dbraw/zinc/06/27/27/562062727.db2.gz ZDUKYABNZHXVQX-UHFFFAOYSA-N 0 0 561.387 3.479 1 0 KGAFRN CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@@H]2NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000038140985 562063130 /nfs/dbraw/zinc/06/31/30/562063130.db2.gz UBWCFTVMEDMMPH-RHGYRFJNSA-N 0 0 523.124 3.059 1 0 KGAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C3=N1 ZINC000038142219 562063516 /nfs/dbraw/zinc/06/35/16/562063516.db2.gz RGVUSFDMJYFPQR-ZJEXDUHMSA-N 0 0 558.513 3.073 1 0 KGAFRN COC(=O)[C@@H]1[C@H]2SC(C)(C)[C@H](C(=O)OC)N2C(=O)N1Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1 ZINC000038143018 562063570 /nfs/dbraw/zinc/06/35/70/562063570.db2.gz BRPNJIGXUPSNSF-FDFHNCONSA-N 0 0 557.650 3.051 1 0 KGAFRN CC1=C(C(=O)OCc2ccc3nsnc3c2)N2C(=O)[C@@H](NC(=O)OCc3ccc4nsnc4c3)[C@H]2SC1 ZINC000038143088 562063690 /nfs/dbraw/zinc/06/36/90/562063690.db2.gz VLLOMTVRWVMDMI-WIYYLYMNSA-N 0 0 554.635 3.223 1 0 KGAFRN CCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O ZINC000038377723 562071734 /nfs/dbraw/zinc/07/17/34/562071734.db2.gz NWSVQMVAPKFALM-DGUXJJNKSA-N 0 0 651.849 3.500 1 0 KGAFRN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCP(=O)(OC)OC)NC(=O)[C@H]2CCCCN2CC1=O ZINC000038377730 562071728 /nfs/dbraw/zinc/07/17/28/562071728.db2.gz KKKZOWKRDNZOQP-LAPNNGEVSA-N 0 0 689.791 3.226 1 0 KGAFRN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCSC(C)=O)NC(=O)[C@H]2CCCCN2CC1=O ZINC000038377732 562071681 /nfs/dbraw/zinc/07/16/81/562071681.db2.gz AKUZUUGPWSTEGZ-FTXZBAAWSA-N 0 0 655.862 3.020 1 0 KGAFRN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)F)NC(=O)[C@H]2CCCCN2CC1=O ZINC000038377738 562071754 /nfs/dbraw/zinc/07/17/54/562071754.db2.gz CSOPQBAMSLNMTB-VOBPGFGOSA-N 0 0 655.812 3.058 1 0 KGAFRN CCC(=O)[C@@H](F)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O ZINC000038377742 562071726 /nfs/dbraw/zinc/07/17/26/562071726.db2.gz ZJRKLCDOMLGCGK-YKAZOUANSA-N 0 0 655.812 3.058 1 0 KGAFRN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)C)NC(=O)[C@H]2CCCCN2CC1=O ZINC000038377744 562071744 /nfs/dbraw/zinc/07/17/44/562071744.db2.gz PQJZDRMMUWANFJ-GQYGGDPXSA-N 0 0 651.849 3.356 1 0 KGAFRN COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@H](F)C3)c2c1 ZINC000038391026 562071878 /nfs/dbraw/zinc/07/18/78/562071878.db2.gz VAJYNKKDUHJUSD-CBQOVEMMSA-N 0 0 515.586 3.057 1 0 KGAFRN COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@@H](F)C3)c2c1 ZINC000038414118 562071836 /nfs/dbraw/zinc/07/18/36/562071836.db2.gz VAJYNKKDUHJUSD-DWLFOUALSA-N 0 0 515.586 3.057 1 0 KGAFRN COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4nc5c(cc4F)SCC(=O)N5)[C@@H](F)C3)c2c1 ZINC000038414119 562071839 /nfs/dbraw/zinc/07/18/39/562071839.db2.gz VAJYNKKDUHJUSD-VCOUNFBDSA-N 0 0 515.586 3.057 1 0 KGAFRN CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000038855640 562072396 /nfs/dbraw/zinc/07/23/96/562072396.db2.gz GERHAXJHCLVDBJ-PBXXJUDPSA-N 0 0 517.573 3.020 1 0 KGAFRN NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccnc(N4CCOCC4)c3)cc1-2 ZINC000038913264 562072386 /nfs/dbraw/zinc/07/23/86/562072386.db2.gz DGUPIDITUYGTSL-UHFFFAOYSA-N 0 0 512.545 3.360 1 0 KGAFRN O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F ZINC000038994714 562072665 /nfs/dbraw/zinc/07/26/65/562072665.db2.gz LRFNMAKOTZSBFP-UTKZUKDTSA-N 0 0 572.062 3.029 1 0 in-vitro KGAFRN O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS[C@H]12 ZINC000039072099 562072661 /nfs/dbraw/zinc/07/26/61/562072661.db2.gz YLOQFPCGJCRAPQ-UFHPHHKVSA-N 0 0 514.603 3.208 1 0 KGAFRN CNC(=O)c1cscc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc21 ZINC000040380469 562073410 /nfs/dbraw/zinc/07/34/10/562073410.db2.gz ZSGVMFHELQQOIX-UHFFFAOYSA-N 0 0 520.619 3.326 1 0 KGAFRN COc1ccc(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c(OC)c1 ZINC000040380496 562073476 /nfs/dbraw/zinc/07/34/76/562073476.db2.gz GUQWJWOVXNHAAT-DEOSSOPVSA-N 0 0 502.567 3.280 1 0 KGAFRN CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1Cc1ccc(Cl)cc1 ZINC000040392706 562073818 /nfs/dbraw/zinc/07/38/18/562073818.db2.gz BURTZVZXRBQCCA-PCHOHSICSA-O 0 0 505.041 3.365 1 0 KGAFRN COc1cc2c(cc1Nc1nc3[nH]ccc3c(Nc3cccc4c3C(=O)NC4)n1)N(C(=O)CN(C)C)CC2 ZINC000040393684 562074112 /nfs/dbraw/zinc/07/41/12/562074112.db2.gz KTQGBACJIGNCAB-UHFFFAOYSA-N 0 0 512.574 3.148 1 0 KGAFRN CN1c2ccc(N(Cc3ccccc3)C(=O)CCC(=O)[O-])cc2O[C@H](Cc2ccc(C(N)=[NH2+])cc2)C1=O ZINC000040394909 562074337 /nfs/dbraw/zinc/07/43/37/562074337.db2.gz ZTYWJMWXLRUXNE-XMMPIXPASA-N 0 0 500.555 3.335 1 0 KGAFRN CN1c2ccc(N(Cc3ccccc3)C(=O)CCC(=O)[O-])cc2O[C@@H](Cc2ccc(C(N)=[NH2+])cc2)C1=O ZINC000040394910 562074354 /nfs/dbraw/zinc/07/43/54/562074354.db2.gz ZTYWJMWXLRUXNE-DEOSSOPVSA-N 0 0 500.555 3.335 1 0 KGAFRN COc1ccc(N(C(=O)c2occc2CN(C)C)[C@@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 ZINC000040395493 562074445 /nfs/dbraw/zinc/07/44/45/562074445.db2.gz AZNZYQZNZJASCI-MZNJEOGPSA-N 0 0 513.566 3.383 1 0 KGAFRN COc1ccc(N(C(=O)c2occc2CN(C)C)[C@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 ZINC000040395494 562074471 /nfs/dbraw/zinc/07/44/71/562074471.db2.gz AZNZYQZNZJASCI-OSPHWJPCSA-N 0 0 513.566 3.383 1 0 KGAFRN COc1cc(O)c2c(c1)/C=C/CC(=O)NCCCOCCCCOCCCNC(=O)CCC[C@H](C)OC2=O ZINC000040395587 562074480 /nfs/dbraw/zinc/07/44/80/562074480.db2.gz JZJMTLSQQCQJNT-ISPXXFMDSA-N 0 0 534.650 3.359 1 0 KGAFRN COCc1ccoc1C(=O)N(c1ccc(OC)cc1OC)[C@@H](C(=O)NC[C@@H](C)O)c1ccccc1F ZINC000040395640 562074428 /nfs/dbraw/zinc/07/44/28/562074428.db2.gz FPGMKZRKIUKJOT-WAIKUNEKSA-N 0 0 500.523 3.467 1 0 KGAFRN COCc1ccoc1C(=O)N(c1ccc(OC)cc1OC)[C@H](C(=O)NC[C@@H](C)O)c1ccccc1F ZINC000040395641 562074430 /nfs/dbraw/zinc/07/44/30/562074430.db2.gz FPGMKZRKIUKJOT-MWTRTKDXSA-N 0 0 500.523 3.467 1 0 KGAFRN NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000040405946 562074960 /nfs/dbraw/zinc/07/49/60/562074960.db2.gz RKOLFARMYLKKLL-IBGZPJMESA-N 0 0 517.633 3.007 1 0 KGAFRN S=c1oc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)nn1CNCCN1CCOCC1 ZINC000040407965 562075090 /nfs/dbraw/zinc/07/50/90/562075090.db2.gz SROCPGBUGNVBBQ-UHFFFAOYSA-N 0 0 510.649 3.020 1 0 KGAFRN CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1 ZINC000040409890 562075207 /nfs/dbraw/zinc/07/52/07/562075207.db2.gz GWVCBICTBITIQX-HSZRJFAPSA-N 0 0 519.646 3.252 1 0 KGAFRN CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1 ZINC000040409894 562075186 /nfs/dbraw/zinc/07/51/86/562075186.db2.gz GWVCBICTBITIQX-QHCPKHFHSA-N 0 0 519.646 3.252 1 0 KGAFRN CCOC(=O)[C@@H](C)NP(=O)(N[C@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1 ZINC000040410944 562075214 /nfs/dbraw/zinc/07/52/14/562075214.db2.gz BYKBUQDQTLDNLE-ZIAGYGMSSA-N 0 0 500.558 3.085 1 0 KGAFRN C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(CCOc3ccccc3C(N)=O)c2)CC1 ZINC000040412458 562075296 /nfs/dbraw/zinc/07/52/96/562075296.db2.gz ZEZFESFLOSRPCK-NRFANRHFSA-N 0 0 501.583 3.159 1 0 KGAFRN C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(CCOc3ccccc3C(N)=O)c2)CC1 ZINC000040412461 562075333 /nfs/dbraw/zinc/07/53/33/562075333.db2.gz ZEZFESFLOSRPCK-OAQYLSRUSA-N 0 0 501.583 3.159 1 0 KGAFRN COc1ccc(Sc2ncccc2C(=O)NC[C@H](O)CN2CCN(c3ccccc3OC)CC2)cc1 ZINC000040413078 562075442 /nfs/dbraw/zinc/07/54/42/562075442.db2.gz KURBERWNKRGZFU-FQEVSTJZSA-N 0 0 508.644 3.163 1 0 KGAFRN COc1ccc(Sc2ncccc2C(=O)NC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)cc1 ZINC000040413081 562075457 /nfs/dbraw/zinc/07/54/57/562075457.db2.gz KURBERWNKRGZFU-HXUWFJFHSA-N 0 0 508.644 3.163 1 0 KGAFRN C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1 ZINC000040413723 562075448 /nfs/dbraw/zinc/07/54/48/562075448.db2.gz FROGFYLCJZTDTH-IBGZPJMESA-N 0 0 505.546 3.256 1 0 KGAFRN C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1 ZINC000040413726 562075430 /nfs/dbraw/zinc/07/54/30/562075430.db2.gz FROGFYLCJZTDTH-LJQANCHMSA-N 0 0 505.546 3.256 1 0 KGAFRN CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2SC)o1 ZINC000040421021 562075733 /nfs/dbraw/zinc/07/57/33/562075733.db2.gz MJHNZVJTBLERQV-UHFFFAOYSA-N 0 0 518.598 3.388 1 0 KGAFRN CC(C)[C@@H](Oc1ccc(NC(=O)[C@@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000040421970 562075873 /nfs/dbraw/zinc/07/58/73/562075873.db2.gz XIYCDKDVRFRZCO-LDLFBNOTSA-N 0 0 520.508 3.077 1 0 KGAFRN CC(C)[C@@H](Oc1ccc(NC(=O)[C@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000040421972 562075855 /nfs/dbraw/zinc/07/58/55/562075855.db2.gz XIYCDKDVRFRZCO-YCASGBEESA-N 0 0 520.508 3.077 1 0 KGAFRN CCN1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000040422672 562075992 /nfs/dbraw/zinc/07/59/92/562075992.db2.gz BBFXZBCUCLIVQU-AREMUKBSSA-N 0 0 528.653 3.406 1 0 KGAFRN CCN1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000040422674 562075999 /nfs/dbraw/zinc/07/59/99/562075999.db2.gz BBFXZBCUCLIVQU-SANMLTNESA-N 0 0 528.653 3.406 1 0 KGAFRN CCOc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2ccc(OC)cc2)CC1 ZINC000040423183 562076183 /nfs/dbraw/zinc/07/61/83/562076183.db2.gz UFAFYYRSIXKQEZ-OAQYLSRUSA-N 0 0 506.603 3.194 1 0 KGAFRN CCOc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Oc2ccc(OC)cc2)CC1 ZINC000040423184 562076132 /nfs/dbraw/zinc/07/61/32/562076132.db2.gz UFAFYYRSIXKQEZ-NRFANRHFSA-N 0 0 506.603 3.194 1 0 KGAFRN CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c4c(ccc3Cl)OCO4)n2)cc(S(C)(=O)=O)c1 ZINC000040425104 562076585 /nfs/dbraw/zinc/07/65/85/562076585.db2.gz HGNAWYKFKAMRLN-UHFFFAOYSA-N 0 0 511.969 3.121 1 0 KGAFRN CCCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1 ZINC000040430672 562076884 /nfs/dbraw/zinc/07/68/84/562076884.db2.gz YWUITLRVOVKLQQ-UHFFFAOYSA-N 0 0 517.623 3.011 1 0 KGAFRN CCOC(=O)c1sc([N-]c2nc(NCc3ccc(OC)c(OC)c3)cc(N3CC[NH2+]CC3)n2)nc1C ZINC000040431183 562076902 /nfs/dbraw/zinc/07/69/02/562076902.db2.gz DTNPTKBZFKHCLF-UHFFFAOYSA-N 0 0 513.624 3.201 1 0 KGAFRN Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O ZINC000040440435 562077071 /nfs/dbraw/zinc/07/70/71/562077071.db2.gz VLLLITYCMXJBJW-LKDMFTTGSA-N 0 0 521.507 3.070 1 0 KGAFRN CC(C)C[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 ZINC000040465373 562077139 /nfs/dbraw/zinc/07/71/39/562077139.db2.gz YMMVOCNEPCQXEN-ZCYQVOJMSA-N 0 0 534.698 3.388 1 0 KGAFRN C[C@]12C[C@@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1 ZINC000040466606 562077343 /nfs/dbraw/zinc/07/73/43/562077343.db2.gz MHUXNRAEYRHPFY-IWBOCREPSA-N 0 0 507.675 3.007 1 0 KGAFRN C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1 ZINC000040466608 562077346 /nfs/dbraw/zinc/07/73/46/562077346.db2.gz MHUXNRAEYRHPFY-SGUWYUHTSA-N 0 0 507.675 3.007 1 0 KGAFRN C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)CN4CCN(c5ccccn5)CC4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000040467025 562077341 /nfs/dbraw/zinc/07/73/41/562077341.db2.gz USASXVQLZUKYPN-GBAYTWJRSA-N 0 0 519.686 3.029 1 0 KGAFRN C[C@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)CN4CCN(c5ccccn5)CC4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000040467027 562077323 /nfs/dbraw/zinc/07/73/23/562077323.db2.gz USASXVQLZUKYPN-BXZYNNOUSA-N 0 0 519.686 3.029 1 0 KGAFRN CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C ZINC000040525907 562077757 /nfs/dbraw/zinc/07/77/57/562077757.db2.gz CTXABLDXCRFKKK-PSELDJGJSA-N 0 0 540.790 3.148 1 0 KGAFRN CC(=O)N1CCN(C(=O)c2cccc(CSc3ccnc(NC(=O)c4ccc(N(C)C)cc4)n3)c2)CC1 ZINC000040556676 562077752 /nfs/dbraw/zinc/07/77/52/562077752.db2.gz NDNLATIKQBVEQQ-UHFFFAOYSA-N 0 0 518.643 3.392 1 0 KGAFRN O[C@](Cn1cncn1)(CN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1)c1ccc(F)cc1F ZINC000040556725 562077732 /nfs/dbraw/zinc/07/77/32/562077732.db2.gz LEWWXGZSNOXGQE-FQEVSTJZSA-N 0 0 502.875 3.334 1 0 KGAFRN O[C@@](Cn1cncn1)(CN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1)c1ccc(F)cc1F ZINC000040556726 562077771 /nfs/dbraw/zinc/07/77/71/562077771.db2.gz LEWWXGZSNOXGQE-HXUWFJFHSA-N 0 0 502.875 3.334 1 0 KGAFRN CC(=O)N1CCN(C(=O)c2cccc(CSc3nnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1 ZINC000040563701 562077741 /nfs/dbraw/zinc/07/77/41/562077741.db2.gz MHBAZXJUDZFMFF-UHFFFAOYSA-N 0 0 524.672 3.453 1 0 KGAFRN O[C@](Cn1cncn1)(CN1CCN(Cc2cc(F)ccc2Br)CC1)c1ccc(F)cc1F ZINC000040564874 562077907 /nfs/dbraw/zinc/07/79/07/562077907.db2.gz OKFSREZRWYUKLU-QFIPXVFZSA-N 0 0 510.358 3.164 1 0 KGAFRN O[C@@](Cn1cncn1)(CN1CCN(Cc2cc(F)ccc2Br)CC1)c1ccc(F)cc1F ZINC000040564876 562077900 /nfs/dbraw/zinc/07/79/00/562077900.db2.gz OKFSREZRWYUKLU-JOCHJYFZSA-N 0 0 510.358 3.164 1 0 KGAFRN CCCn1c2nc(-n3cc(I)cn3)n(Cc3ccccc3)c2c(=O)n(CCC)c1=O ZINC000040566752 562077965 /nfs/dbraw/zinc/07/79/65/562077965.db2.gz IIXLKKGNJNOSOT-UHFFFAOYSA-N 0 0 518.359 3.018 1 0 KGAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4c[nH]c5ccccc45)CC3)c(F)c2)C(=O)O1 ZINC000040567653 562078222 /nfs/dbraw/zinc/07/82/22/562078222.db2.gz RVPVZFWTITZSRH-JLXBBBJOSA-N 0 0 505.550 3.130 1 0 KGAFRN C/C(=C(\F)C(=O)N(CC(=O)[O-])c1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000040584590 562078452 /nfs/dbraw/zinc/07/84/52/562078452.db2.gz QGKWVCDNPWQVBH-HZHRSRAPSA-N 0 0 510.547 3.103 1 0 KGAFRN C[C@@H](Cc1ccc(Oc2ccc(C(=O)[O-])cc2)cc1)[NH2+]C[C@H](O)COc1cccc2c1n(C)c(=O)n2C ZINC000040585037 562078390 /nfs/dbraw/zinc/07/83/90/562078390.db2.gz SNPVJJRSHZIKET-RXVVDRJESA-N 0 0 505.571 3.328 1 0 KGAFRN C[C@H](Cc1ccc(Oc2ccc(C(=O)[O-])cc2)cc1)[NH2+]C[C@H](O)COc1cccc2c1n(C)c(=O)n2C ZINC000040585039 562078401 /nfs/dbraw/zinc/07/84/01/562078401.db2.gz SNPVJJRSHZIKET-NQIIRXRSSA-N 0 0 505.571 3.328 1 0 KGAFRN C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1 ZINC000040632101 562078555 /nfs/dbraw/zinc/07/85/55/562078555.db2.gz ZBMADTDCHDLKOH-OEYUGLDPSA-N 0 0 505.659 3.215 1 0 KGAFRN C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1 ZINC000040632102 562078582 /nfs/dbraw/zinc/07/85/82/562078582.db2.gz ZBMADTDCHDLKOH-AJLVJDCPSA-N 0 0 505.659 3.215 1 0 KGAFRN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)C(=O)OCCl)O1 ZINC000040684752 562078985 /nfs/dbraw/zinc/07/89/85/562078985.db2.gz YLCXBPAKJIVRQX-RUVXFQJASA-N 0 0 514.949 3.114 1 0 KGAFRN CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@@](C)(O)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000040698391 562079063 /nfs/dbraw/zinc/07/90/63/562079063.db2.gz AQPOLCZANFJXCT-DBQACOAFSA-N 0 0 509.647 3.063 1 0 KGAFRN O=C(N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1 ZINC000040791289 562079661 /nfs/dbraw/zinc/07/96/61/562079661.db2.gz RAESMYVKYOFPGB-WMZOPIPTSA-N 0 0 500.353 3.014 1 0 KGAFRN O=C(N[C@H](Cc1c[nH]c2ncccc12)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1 ZINC000040791290 562079654 /nfs/dbraw/zinc/07/96/54/562079654.db2.gz RAESMYVKYOFPGB-FUHWJXTLSA-N 0 0 500.353 3.014 1 0 KGAFRN O=C(N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NC[C@H]1CC(Br)=NO1)OCc1ccccc1 ZINC000040791291 562079627 /nfs/dbraw/zinc/07/96/27/562079627.db2.gz RAESMYVKYOFPGB-AEFFLSMTSA-N 0 0 500.353 3.014 1 0 KGAFRN O=C(N[C@H](Cc1c[nH]c2ncccc12)C(=O)NC[C@H]1CC(Br)=NO1)OCc1ccccc1 ZINC000040791292 562079669 /nfs/dbraw/zinc/07/96/69/562079669.db2.gz RAESMYVKYOFPGB-SJLPKXTDSA-N 0 0 500.353 3.014 1 0 KGAFRN CCCC1=C(C(=O)OCc2ccc(C(=O)NCCN3CCOCC3)cc2)[C@H](c2cccc(C)c2)NC(=O)N1 ZINC000040801451 562079841 /nfs/dbraw/zinc/07/98/41/562079841.db2.gz FWBFLVNHTFQLIX-SANMLTNESA-N 0 0 520.630 3.209 1 0 KGAFRN CCCC1=C(C(=O)OCc2ccc(C(=O)NCCN3CCOCC3)cc2)[C@@H](c2cccc(C)c2)NC(=O)N1 ZINC000040801455 562079870 /nfs/dbraw/zinc/07/98/70/562079870.db2.gz FWBFLVNHTFQLIX-AREMUKBSSA-N 0 0 520.630 3.209 1 0 KGAFRN O[C@@](Cn1cncn1)(CN1CCN(Cc2ccc(F)cc2Br)CC1)c1ccc(F)cc1F ZINC000040812326 562079877 /nfs/dbraw/zinc/07/98/77/562079877.db2.gz OKJILZIVYOEPGV-JOCHJYFZSA-N 0 0 510.358 3.164 1 0 KGAFRN O[C@](Cn1cncn1)(CN1CCN(Cc2ccc(F)cc2Br)CC1)c1ccc(F)cc1F ZINC000040812328 562079885 /nfs/dbraw/zinc/07/98/85/562079885.db2.gz OKJILZIVYOEPGV-QFIPXVFZSA-N 0 0 510.358 3.164 1 0 KGAFRN C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5C5=CC=CN[C@@H]5Cl)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000040822342 562080057 /nfs/dbraw/zinc/08/00/57/562080057.db2.gz FPOXTSCMLJYCKD-LBGMCTPDSA-N 0 0 514.066 3.097 1 0 KGAFRN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2c(ccc4c2CN(c2ccccc2OC)CO4)nc1-3 ZINC000040835447 562079946 /nfs/dbraw/zinc/07/99/46/562079946.db2.gz YVMKIXSPLILJLH-LJAQVGFWSA-N 0 0 511.534 3.445 1 0 KGAFRN O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc2c(c1)CCc1nnc(Cc3ccccc3)n1-2 ZINC000040848245 562080507 /nfs/dbraw/zinc/08/05/07/562080507.db2.gz GJIKRHNDJXYOJX-UHFFFAOYSA-N 0 0 506.610 3.353 1 0 KGAFRN COc1cc2c(cc1Nc1nc3[nH]ccc3c(Nc3ccsc3C(N)=O)n1)N(C(=O)CN(C)C)CC2 ZINC000040848255 562080553 /nfs/dbraw/zinc/08/05/53/562080553.db2.gz FLTJPMCKNUNPRH-UHFFFAOYSA-N 0 0 506.592 3.065 1 0 KGAFRN COc1cc2c(cc1Nc1nc3[nH]ccc3c(Nc3ccsc3C(N)=O)n1)N(C(=O)CN(C)C)CCC2 ZINC000040848256 562080575 /nfs/dbraw/zinc/08/05/75/562080575.db2.gz KKPGTCOUMOPLRX-UHFFFAOYSA-N 0 0 520.619 3.455 1 0 KGAFRN COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)cc1 ZINC000040860173 562080720 /nfs/dbraw/zinc/08/07/20/562080720.db2.gz QMZQZXVEFMMDKK-RRPNLBNLSA-N 0 0 526.655 3.450 1 0 in-vitro KGAFRN COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c1 ZINC000040862908 562080906 /nfs/dbraw/zinc/08/09/06/562080906.db2.gz SZGIXOFQISQHJZ-DEOSSOPVSA-N 0 0 502.567 3.280 1 0 KGAFRN COCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1 ZINC000040866028 562081379 /nfs/dbraw/zinc/08/13/79/562081379.db2.gz HIQLITDIBWMUMR-DEOSSOPVSA-N 0 0 502.567 3.245 1 0 KGAFRN Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(N)c(N3CCN(c4ccccn4)CC3)cc21 ZINC000040866289 562081406 /nfs/dbraw/zinc/08/14/06/562081406.db2.gz HOSHHKFWIXYDEA-UHFFFAOYSA-N 0 0 503.006 3.426 1 0 KGAFRN CO[C@]1(C)c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000040866465 291787126 /nfs/dbraw/zinc/78/71/26/291787126.db2.gz CJTOTGKHOAAHOA-PTPHJPJZSA-N 0 0 506.592 3.296 1 0 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CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)NC4CCCCC4)CC3)cn2)CC1 ZINC000049071476 562664123 /nfs/dbraw/zinc/66/41/23/562664123.db2.gz UWZMWQPVUDFMAB-UHFFFAOYSA-N 0 0 507.701 3.077 1 0 KGAFRN CCCOC(=O)[C@H](C)N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c2ncnc3N)O1)Oc1ccccc1 ZINC000049071598 562664127 /nfs/dbraw/zinc/66/41/27/562664127.db2.gz ZGCFELGHHZHRIZ-KIJBJPOISA-N 0 0 520.458 3.294 1 0 KGAFRN CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc2)CC1 ZINC000049072996 562664288 /nfs/dbraw/zinc/66/42/88/562664288.db2.gz PGPIOPGNNVNHMM-UHFFFAOYSA-N 0 0 508.666 3.290 1 0 KGAFRN CCOC(=O)/C=C/C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC ZINC000049111205 562664554 /nfs/dbraw/zinc/66/45/54/562664554.db2.gz RPFUPETZINOCAW-LEMPSFLLSA-N 0 0 514.578 3.262 1 0 KGAFRN CC(C)COC(=O)CN[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c2ncnc3N)O1)Oc1ccccc1 ZINC000049113580 562664663 /nfs/dbraw/zinc/66/46/63/562664663.db2.gz KKTAJVZACRLWBJ-CLNGQIEOSA-N 0 0 520.458 3.152 1 0 KGAFRN CC(C)COC(=O)CN[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c2ncnc3N)O1)Oc1ccccc1 ZINC000049113582 562664644 /nfs/dbraw/zinc/66/46/44/562664644.db2.gz KKTAJVZACRLWBJ-BJAINNGOSA-N 0 0 520.458 3.152 1 0 KGAFRN CN1C[C@@](C)(COc2ccc(C(N)=[NH2+])cc2)Oc2ccc(N(Cc3cccc(F)c3)C(=O)C(=O)[O-])cc21 ZINC000049525681 562664834 /nfs/dbraw/zinc/66/48/34/562664834.db2.gz HAMWFRTUTGKTBD-MHZLTWQESA-N 0 0 506.534 3.394 1 0 KGAFRN CN1C[C@](C)(COc2ccc(C(N)=[NH2+])cc2)Oc2ccc(N(Cc3cccc(F)c3)C(=O)C(=O)[O-])cc21 ZINC000049537186 562664832 /nfs/dbraw/zinc/66/48/32/562664832.db2.gz HAMWFRTUTGKTBD-HHHXNRCGSA-N 0 0 506.534 3.394 1 0 KGAFRN CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1cccs1 ZINC000049592868 562664934 /nfs/dbraw/zinc/66/49/34/562664934.db2.gz XHJKCFKNHZQLKU-CVSNDOPFSA-N 0 0 673.877 3.291 1 0 KGAFRN CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1cccs1 ZINC000049592870 562664935 /nfs/dbraw/zinc/66/49/35/562664935.db2.gz XHJKCFKNHZQLKU-BILQSEOESA-N 0 0 673.877 3.291 1 0 KGAFRN Cc1cc(NC(=O)NCCN2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 ZINC000049605068 562665277 /nfs/dbraw/zinc/66/52/77/562665277.db2.gz JLWLTAHQSRGULW-SFHVURJKSA-N 0 0 532.464 3.480 1 0 KGAFRN Cc1cc(NC(=O)NCCN2CC[C@@H](NS(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 ZINC000049605070 562665289 /nfs/dbraw/zinc/66/52/89/562665289.db2.gz JLWLTAHQSRGULW-GOSISDBHSA-N 0 0 532.464 3.480 1 0 KGAFRN CC[C@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)NCCCCc1ccccc1 ZINC000049605588 562666111 /nfs/dbraw/zinc/66/61/11/562666111.db2.gz OYIPERZFGHTGQU-ZEQRLZLVSA-N 0 0 540.661 3.158 1 0 KGAFRN CCCCCn1cnc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)OCCS(=O)(=O)C[C@H](N)C(=O)OCC ZINC000049614612 562666574 /nfs/dbraw/zinc/66/65/74/562666574.db2.gz YYNDSHSKKJSUBE-HUBRWUETSA-N 0 0 709.778 3.086 1 0 KGAFRN O=C(Nc1nc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2n1CCCn1ccnc1)c1ccc(Cl)cc1 ZINC000049625976 562666911 /nfs/dbraw/zinc/66/69/11/562666911.db2.gz QULFWNNJPFFPRI-UHFFFAOYSA-N 0 0 586.118 3.229 1 0 KGAFRN Nc1ccccc1NC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000049650014 562667926 /nfs/dbraw/zinc/66/79/26/562667926.db2.gz HIGOLWVHKIKKPZ-MCEBTLFFSA-N 0 0 670.811 3.016 1 0 KGAFRN Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000049650018 562667928 /nfs/dbraw/zinc/66/79/28/562667928.db2.gz SZIMPGYQGJRODH-BBACVFHCSA-N 0 0 662.787 3.372 1 0 in-vivo KGAFRN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2nc(-c3ccccc3)cc(N3CCC(CC[NH3+])CC3)n2)CC1 ZINC000049678326 562668511 /nfs/dbraw/zinc/66/85/11/562668511.db2.gz AUYPTSZHJCUGSJ-SANMLTNESA-N 0 0 637.782 3.143 1 0 KGAFRN Nc1cccc(Nc2nc(NCCO)nc(Nc3ccc(Nc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)n2)c1 ZINC000049678925 562668679 /nfs/dbraw/zinc/66/86/79/562668679.db2.gz CHHCZVNGKTXDNP-UHFFFAOYSA-N 0 0 596.660 3.004 1 0 KGAFRN COc1ccc2c(c1)OCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049678978 562668705 /nfs/dbraw/zinc/66/87/05/562668705.db2.gz LTLUWDAHYGIOHS-ZLBJCVPKSA-N 0 0 618.749 3.489 1 0 KGAFRN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OCC[NH+](CC)CC)nc(-c3ccccc3)n2)CC1 ZINC000049679076 562668744 /nfs/dbraw/zinc/66/87/44/562668744.db2.gz UTBGSERQHXULAJ-VWLOTQADSA-N 0 0 626.755 3.298 1 0 KGAFRN CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OC3CC[NH+](C(C)C)CC3)nc(-c3ccccc3)n2)CC1 ZINC000049679282 562668828 /nfs/dbraw/zinc/66/88/28/562668828.db2.gz RRESUGLDBSIDFQ-SANMLTNESA-N 0 0 638.766 3.439 1 0 KGAFRN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OCC3CC[NH+](C)CC3)nc(-c3ccccc3)n2)CC1 ZINC000049679285 562668841 /nfs/dbraw/zinc/66/88/41/562668841.db2.gz GLHZGESSEPXWKG-SANMLTNESA-N 0 0 638.766 3.298 1 0 KGAFRN CNC(=O)[C@@H]1CN(C(=O)CCCCCNC(=O)OC(C)(C)C)C[C@H]1C(=O)NC[C@H](NS(=O)(=O)CCc1cccc2ccccc21)C(=O)OC(C)(C)C ZINC000049679302 562668825 /nfs/dbraw/zinc/66/88/25/562668825.db2.gz DYXPBNWKICEDCB-OCBJUFRSSA-N 0 0 745.940 3.034 1 0 KGAFRN CCc1cc2c(nc(N3[C@@H](C(N)=O)CC[C@H]3C(N)=O)nc2N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)s1 ZINC000049679417 562668878 /nfs/dbraw/zinc/66/88/78/562668878.db2.gz KONORTRVEOTYPQ-PLQXJYEYSA-N 0 0 583.718 3.191 1 0 KGAFRN CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCC([NH+]4CCCC4)CC3)nc(-c3ccccc3)n2)CC1 ZINC000049679473 562668880 /nfs/dbraw/zinc/66/88/80/562668880.db2.gz BBCGEWDMWBJDLG-MHZLTWQESA-N 0 0 649.793 3.252 1 0 KGAFRN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCC(C[NH2+]CC)CC3)nc(-c3ccccc3)n2)CC1 ZINC000049679492 562668862 /nfs/dbraw/zinc/66/88/62/562668862.db2.gz XSGYSIUXAVBGDR-MHZLTWQESA-N 0 0 651.809 3.404 1 0 KGAFRN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCC(CC[NH3+])CC3)nc(-c3ccccc3)n2)CC1 ZINC000049679494 562668879 /nfs/dbraw/zinc/66/88/79/562668879.db2.gz UXERYSPRDLKTFO-SANMLTNESA-N 0 0 637.782 3.143 1 0 KGAFRN CC(C)/C=C/C[C@@H]1CN(C2CCCC2)[C@H](O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000049679519 562668866 /nfs/dbraw/zinc/66/88/66/562668866.db2.gz ZPRFVAJFXGJDPA-ILZYZNBLSA-N 0 0 538.692 3.178 1 0 KGAFRN CC(C)/C=C/C[C@@H]1CN(C2CCCC2)[C@@H](O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000049679521 562668929 /nfs/dbraw/zinc/66/89/29/562668929.db2.gz ZPRFVAJFXGJDPA-PMBHYLQBSA-N 0 0 538.692 3.178 1 0 KGAFRN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCC(C[NH2+]C)CC3)nc(-c3ccccc3)n2)CC1 ZINC000049679686 562668985 /nfs/dbraw/zinc/66/89/85/562668985.db2.gz XUWSMMRMXJEUHY-SANMLTNESA-N 0 0 637.782 3.014 1 0 KGAFRN Cn1c(N)c([C@@H](CS(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c(=N)n(C)c1=O ZINC000049679882 562669022 /nfs/dbraw/zinc/66/90/22/562669022.db2.gz GQQXPEDXTUOUJT-TZHYSIJRSA-N 0 0 531.443 3.178 1 0 KGAFRN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2nc(-c3ccccc3)cc(N3CCC(C[NH2+]C)CC3)n2)CC1 ZINC000049680053 562669116 /nfs/dbraw/zinc/66/91/16/562669116.db2.gz NBXSCIMTESFXBE-SANMLTNESA-N 0 0 637.782 3.014 1 0 KGAFRN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2nc(OCC3CC[NH+](C)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049680184 562669133 /nfs/dbraw/zinc/66/91/33/562669133.db2.gz VPHHVNRANJJJOV-SANMLTNESA-N 0 0 638.766 3.298 1 0 KGAFRN CN1CCN(c2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)CC1 ZINC000049680296 562669209 /nfs/dbraw/zinc/66/92/09/562669209.db2.gz MZTXWKQOHBXKFH-UHFFFAOYSA-N 0 0 663.795 3.262 1 0 KGAFRN Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCO)nc(Nc5cccc(F)c5)n4)cc3)n2)c1 ZINC000049680334 562669193 /nfs/dbraw/zinc/66/91/93/562669193.db2.gz PZDDCQKQDGANEZ-UHFFFAOYSA-N 0 0 627.689 3.472 1 0 KGAFRN C[C@@H]1CN(C(=O)OC2([C@H]3COC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CCN1CCO ZINC000049694389 562669282 /nfs/dbraw/zinc/66/92/82/562669282.db2.gz SWFHXZKVDSZTHR-AYCKEJKLSA-N 0 0 600.084 3.417 1 0 KGAFRN Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(NCCO)nc(Nc5ccc(F)cc5)n4)cc3)n2)c1 ZINC000049694424 562669299 /nfs/dbraw/zinc/66/92/99/562669299.db2.gz XCORMDJQHJFODA-UHFFFAOYSA-N 0 0 627.689 3.472 1 0 KGAFRN C[C@H](Nc1nc(NCCO)nc(Nc2cccc(N)c2)n1)c1ccc(Nc2nc(NCCO)nc(Nc3cccc(N)c3)n2)cc1 ZINC000049694515 562669383 /nfs/dbraw/zinc/66/93/83/562669383.db2.gz NQHSPQIPFAFGGZ-SFHVURJKSA-N 0 0 624.714 3.433 1 0 KGAFRN C[C@@H](Nc1nc(NCCO)nc(Nc2cccc(N)c2)n1)c1ccc(Nc2nc(NCCO)nc(Nc3cccc(N)c3)n2)cc1 ZINC000049694516 562669392 /nfs/dbraw/zinc/66/93/92/562669392.db2.gz NQHSPQIPFAFGGZ-GOSISDBHSA-N 0 0 624.714 3.433 1 0 KGAFRN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2nc(-c3ccccc3)cc(N3CCC(C[NH2+]CC)CC3)n2)CC1 ZINC000049694546 562669471 /nfs/dbraw/zinc/66/94/71/562669471.db2.gz QVGJVYXZLUMBIK-MHZLTWQESA-N 0 0 651.809 3.404 1 0 KGAFRN CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3OC(=O)c3ccccc3)CO[C@@H]21 ZINC000049694550 562669440 /nfs/dbraw/zinc/66/94/40/562669440.db2.gz WAMQUJLKAYPGTR-BKKFENPESA-N 0 0 532.501 3.380 1 0 KGAFRN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2nc(OCC[NH+](CC)CC)cc(-c3ccccc3)n2)CC1 ZINC000049694572 562669516 /nfs/dbraw/zinc/66/95/16/562669516.db2.gz BNZXFJZJPBMAII-VWLOTQADSA-N 0 0 626.755 3.298 1 0 KGAFRN Nc1cccc(Nc2nc(NCCO)nc(Nc3cccc(Nc4nc(NCCO)nc(Nc5cccc(N)c5)n4)c3)n2)c1 ZINC000049694632 562669564 /nfs/dbraw/zinc/66/95/64/562669564.db2.gz QVQYBHVDDOCMMG-UHFFFAOYSA-N 0 0 596.660 3.004 1 0 KGAFRN Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC1CCCC1 ZINC000049694698 562669662 /nfs/dbraw/zinc/66/96/62/562669662.db2.gz SQRHLBFIYCCTAD-ZKMPZPQNSA-N 0 0 539.698 3.142 1 0 KGAFRN COc1ccc2c(c1)OCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049694979 562670029 /nfs/dbraw/zinc/67/00/29/562670029.db2.gz QXISVZASIYAIRQ-HSAOYSSLSA-N 0 0 604.722 3.099 1 0 KGAFRN COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2)[C@@H]1OC(C)(C)O[C@H]1COC(C)=O ZINC000049695003 562670091 /nfs/dbraw/zinc/67/00/91/562670091.db2.gz 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ZINC000049776330 562679363 /nfs/dbraw/zinc/67/93/63/562679363.db2.gz ROHLWINGUSSOET-GAGCCFQVSA-N 0 0 695.814 3.107 1 0 KGAFRN COc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)C[C@@H]2CCCO2)c1 ZINC000049776358 562679422 /nfs/dbraw/zinc/67/94/22/562679422.db2.gz YZANKHXQXBZCRU-OGAWYMSISA-N 0 0 641.718 3.118 1 0 KGAFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC12C[C@H]3C[C@@H](C1)CC(NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)(C3)C2)C(=O)[O-] ZINC000049776388 562679508 /nfs/dbraw/zinc/67/95/08/562679508.db2.gz GIAWKYMKJDSNPI-YKEPCSEUSA-N 0 0 650.842 3.157 1 0 KGAFRN O=C(CO)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1 ZINC000049776989 562679513 /nfs/dbraw/zinc/67/95/13/562679513.db2.gz BRTKCYNEVIOQIJ-UHFFFAOYSA-N 0 0 595.744 3.395 1 0 KGAFRN NC(=O)C[C@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O ZINC000049777027 562679522 /nfs/dbraw/zinc/67/95/22/562679522.db2.gz ZWOKPVTWDVTXKJ-BDJCAPCNSA-N 0 0 594.580 3.007 1 0 KGAFRN NC(=O)C[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O ZINC000049777028 562679532 /nfs/dbraw/zinc/67/95/32/562679532.db2.gz ZWOKPVTWDVTXKJ-SOHUWHGYSA-N 0 0 594.580 3.007 1 0 KGAFRN O=C(CN1CCN(c2c3[nH]c(-c4ccc(CN5CCOCC5)cc4)nc3ncc2Cl)CC1)Nc1nccs1 ZINC000049777069 562679587 /nfs/dbraw/zinc/67/95/87/562679587.db2.gz GJCRGNNUWDUYFF-UHFFFAOYSA-N 0 0 553.092 3.328 1 0 KGAFRN O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)N1CCOCC1 ZINC000049777092 562679626 /nfs/dbraw/zinc/67/96/26/562679626.db2.gz YPYXOVKGYMOVMI-UXSWERMXSA-N 0 0 577.071 3.263 1 0 KGAFRN Cn1ccnc1CN1CCN(c2c3[nH]c(-c4ccc(CN5CCOCC5)cc4)nc3ncc2Br)CC1 ZINC000049777129 562679684 /nfs/dbraw/zinc/67/96/84/562679684.db2.gz CMBJRFZUXFLZFO-UHFFFAOYSA-N 0 0 551.493 3.275 1 0 KGAFRN CCOC(=O)CNC(=O)C(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cc(OC)ccc1OC ZINC000049777143 562679668 /nfs/dbraw/zinc/67/96/68/562679668.db2.gz FBZDIJSVLXCMSI-SFYTXEDGSA-N 0 0 651.757 3.122 1 0 KGAFRN CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cc(OC)ccc1OC ZINC000049777144 562679673 /nfs/dbraw/zinc/67/96/73/562679673.db2.gz FBZDIJSVLXCMSI-QPNSLGQFSA-N 0 0 651.757 3.122 1 0 KGAFRN CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn3c2c(c1)N(C)C(=O)C3)C[C@H](O)c1ccco1 ZINC000049777204 562679774 /nfs/dbraw/zinc/67/97/74/562679774.db2.gz DZICLPIASSYXAA-QHCPKHFHSA-N 0 0 535.000 3.320 1 0 KGAFRN C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@H]2[C@@](C)([C@H]2C[C@H](O)O[C@H]4C[C@@H](C5=CCOC5=O)C(C)=C4[C@@]21C)[C@@H](O)C[C@H]3OC(C)=O ZINC000049777274 562679860 /nfs/dbraw/zinc/67/98/60/562679860.db2.gz OVOJZOGJIHRBMM-GKMUKERHSA-N 0 0 600.705 3.151 1 0 KGAFRN CCOC(=O)CNC(=O)C(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)o1 ZINC000049777300 562679872 /nfs/dbraw/zinc/67/98/72/562679872.db2.gz AVYKWCONGMJUNB-FCHUYYIVSA-N 0 0 634.524 3.061 1 0 KGAFRN CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)o1 ZINC000049777301 562679893 /nfs/dbraw/zinc/67/98/93/562679893.db2.gz AVYKWCONGMJUNB-VXKWHMMOSA-N 0 0 634.524 3.061 1 0 KGAFRN CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccc2)CCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000049777387 562680012 /nfs/dbraw/zinc/68/00/12/562680012.db2.gz BGFPICNZYCDEED-HOMAGXEVSA-N 0 0 607.796 3.078 1 0 KGAFRN CC(C)(C)[C@H](NC(=O)NC1(Cc2ccccc2)CCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000049777388 562679979 /nfs/dbraw/zinc/67/99/79/562679979.db2.gz BGFPICNZYCDEED-LRDHLHFSSA-N 0 0 607.796 3.078 1 0 KGAFRN CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)CCC)CCN2)c1 ZINC000049777404 562679987 /nfs/dbraw/zinc/67/99/87/562679987.db2.gz KOUPBDFEJJZQLP-NHKHRBQYSA-N 0 0 622.779 3.251 1 0 KGAFRN CCOC(=O)CNC(=O)C(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2n1C ZINC000049777503 562680132 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/nfs/dbraw/zinc/69/66/42/562696642.db2.gz YDAABCXERXOGDC-LBPRGKRZSA-N 0 0 526.459 3.191 1 0 KGAFRN C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)cn2)CC1)C(F)(F)F ZINC000053229332 562696652 /nfs/dbraw/zinc/69/66/52/562696652.db2.gz YDAABCXERXOGDC-GFCCVEGCSA-N 0 0 526.459 3.191 1 0 KGAFRN C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1)C(F)(F)F ZINC000053229335 562696663 /nfs/dbraw/zinc/69/66/63/562696663.db2.gz WKKOHQLJDSOVDS-LBPRGKRZSA-N 0 0 526.459 3.191 1 0 KGAFRN C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1)C(F)(F)F ZINC000053229338 562696647 /nfs/dbraw/zinc/69/66/47/562696647.db2.gz WKKOHQLJDSOVDS-GFCCVEGCSA-N 0 0 526.459 3.191 1 0 KGAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)N2 ZINC000053239250 562696759 /nfs/dbraw/zinc/69/67/59/562696759.db2.gz HKVZDSUKEXMELI-ZUVUYASXSA-N 0 0 577.084 3.493 1 0 KGAFRN 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562696976 /nfs/dbraw/zinc/69/69/76/562696976.db2.gz HKVZDSUKEXMELI-RLHIPHHXSA-N 0 0 577.084 3.493 1 0 KGAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccs3)C1=O)N2 ZINC000053271438 562696986 /nfs/dbraw/zinc/69/69/86/562696986.db2.gz CALQRYHVGBSXJK-NPWGZZIZSA-N 0 0 562.695 3.292 1 0 KGAFRN Cn1cc([S@](C)=O)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n(C)c2=O ZINC000053281609 562697142 /nfs/dbraw/zinc/69/71/42/562697142.db2.gz CHULDGFSKLYERR-DIPNUNPCSA-N 0 0 537.045 3.300 1 0 KGAFRN Cn1cc([S@@](C)=O)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n(C)c2=O ZINC000053281610 562697128 /nfs/dbraw/zinc/69/71/28/562697128.db2.gz CHULDGFSKLYERR-QNGWXLTQSA-N 0 0 537.045 3.300 1 0 KGAFRN CC(C)Oc1ccccc1N1CCN(CCn2ncc(N3CCN(C[C@@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1 ZINC000053282829 562697158 /nfs/dbraw/zinc/69/71/58/562697158.db2.gz BXGTUXRWKAXOJD-RUZDIDTESA-N 0 0 609.171 3.468 1 0 KGAFRN CC(C)Oc1ccccc1N1CCN(CCn2ncc(N3CCN(C[C@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1 ZINC000053282833 562697190 /nfs/dbraw/zinc/69/71/90/562697190.db2.gz BXGTUXRWKAXOJD-VWLOTQADSA-N 0 0 609.171 3.468 1 0 KGAFRN COC(=O)/C=C/CNC(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](COC(=O)NC2CCCCC2)C1=O ZINC000053293646 562697170 /nfs/dbraw/zinc/69/71/70/562697170.db2.gz IPRYOVAALHXMID-AFAPPVNZSA-N 0 0 546.624 3.144 1 0 KGAFRN COC(=O)/C=C/CNC(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](COC(=O)Nc2ccc(OC)cc2)C1=O ZINC000053295190 562697327 /nfs/dbraw/zinc/69/73/27/562697327.db2.gz OHEJOLVWZJMOFE-BPWUHNBSSA-N 0 0 570.602 3.342 1 0 KGAFRN CCc1c2c(nc3ccc(OCCCn4cnc5cncnc54)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000053298154 562697493 /nfs/dbraw/zinc/69/74/93/562697493.db2.gz APKSLOMLEIOAFI-PMERELPUSA-N 0 0 552.591 3.251 1 0 KGAFRN C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(F)(F)F ZINC000053312921 562697605 /nfs/dbraw/zinc/69/76/05/562697605.db2.gz ANYRGKDIMNZCCO-LBPRGKRZSA-N 0 0 526.459 3.191 1 0 KGAFRN C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(F)(F)F ZINC000053312922 562697621 /nfs/dbraw/zinc/69/76/21/562697621.db2.gz ANYRGKDIMNZCCO-GFCCVEGCSA-N 0 0 526.459 3.191 1 0 KGAFRN C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)nc2)CC1)C(F)(F)F ZINC000053312925 562697625 /nfs/dbraw/zinc/69/76/25/562697625.db2.gz QHVUTNKVJKGQJO-LBPRGKRZSA-N 0 0 526.459 3.191 1 0 KGAFRN C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)nc2)CC1)C(F)(F)F ZINC000053312928 562697624 /nfs/dbraw/zinc/69/76/24/562697624.db2.gz QHVUTNKVJKGQJO-GFCCVEGCSA-N 0 0 526.459 3.191 1 0 KGAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCCC[C@H]3N(Cc3ccc(F)cc3)C1=O)N2 ZINC000053685054 562697717 /nfs/dbraw/zinc/69/77/17/562697717.db2.gz KMSYAEIZBCDWRW-PKOBYXMFSA-N 0 0 548.618 3.123 1 0 KGAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)N2 ZINC000053685057 562697708 /nfs/dbraw/zinc/69/77/08/562697708.db2.gz AKUPKUSPTUSPRT-AEFFLSMTSA-N 0 0 551.046 3.247 1 0 KGAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(Cc3ccc(Cl)cc3)C1=O)N2 ZINC000053685059 562697731 /nfs/dbraw/zinc/69/77/31/562697731.db2.gz AKUPKUSPTUSPRT-FUHWJXTLSA-N 0 0 551.046 3.247 1 0 KGAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2 ZINC000053685066 562697710 /nfs/dbraw/zinc/69/77/10/562697710.db2.gz KMSYAEIZBCDWRW-MJGOQNOKSA-N 0 0 548.618 3.123 1 0 KGAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2 ZINC000053685068 562697733 /nfs/dbraw/zinc/69/77/33/562697733.db2.gz KMSYAEIZBCDWRW-HKUYNNGSSA-N 0 0 548.618 3.123 1 0 KGAFRN O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OCC(F)F)C1)Nc1ccc(-n2ccccc2=O)cc1F ZINC000056834523 562697828 /nfs/dbraw/zinc/69/78/28/562697828.db2.gz JMZSXCKAZAVSEQ-ROUUACIJSA-N 0 0 554.978 3.395 1 0 KGAFRN C=COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCCCCCCNC(=O)OCc1ccccc1)C(C)C ZINC000056834551 562697841 /nfs/dbraw/zinc/69/78/41/562697841.db2.gz IEWSDAARTNMGPZ-NSVAZKTRSA-N 0 0 618.772 3.089 1 0 KGAFRN COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2cccc3ccccc32)[C@@H](O)[C@@]1(C)O ZINC000058468451 562697924 /nfs/dbraw/zinc/69/79/24/562697924.db2.gz BBKRFCWFPOAKNE-OODJHRJMSA-N 0 0 656.633 3.247 1 0 KGAFRN COc1cc2c(cc1OC)c(-c1ccc3c(c1)OCO3)c1c(c2O[C@@H]2OC[C@H](OC)[C@H](OC)[C@@H]2O)COC1=O ZINC000058487639 562698151 /nfs/dbraw/zinc/69/81/51/562698151.db2.gz FCOQWUOWHWHTJP-MSNIKAHCSA-N 0 0 540.521 3.049 1 0 KGAFRN CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000058501993 562698312 /nfs/dbraw/zinc/69/83/12/562698312.db2.gz YOHBOWGRGQAKAT-QBPKDAKJSA-N 0 0 524.151 3.430 1 0 KGAFRN CN1CC[NH+]=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000058507778 562698397 /nfs/dbraw/zinc/69/83/97/562698397.db2.gz QXYJOWRQJACGAJ-NOZRDPDXSA-N 0 0 672.229 3.475 1 0 KGAFRN 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/nfs/dbraw/zinc/69/86/31/562698631.db2.gz XIYCOQBLMCIMFX-MTNREXPMSA-N 0 0 529.597 3.331 1 0 KGAFRN O=C(Oc1ccccc1)[C@@H]1C[C@@]2(CO)C(=O)N(CCCCc3ccccc3)CC(=O)N2[C@H]1c1ccco1 ZINC000058528980 562698630 /nfs/dbraw/zinc/69/86/30/562698630.db2.gz FWCXYHVYHGSMPI-YRKKDBSBSA-N 0 0 502.567 3.371 1 0 KGAFRN CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C ZINC000058537924 562698710 /nfs/dbraw/zinc/69/87/10/562698710.db2.gz CTXABLDXCRFKKK-TTZMFTMZSA-N 0 0 540.790 3.148 1 0 KGAFRN NS(=O)(=O)c1ccc([C@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)N2CCCCCC2)cc1 ZINC000058538147 562698775 /nfs/dbraw/zinc/69/87/75/562698775.db2.gz PEEZAJHXDYUFAT-FQEVSTJZSA-N 0 0 505.584 3.248 1 0 KGAFRN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)[C@H](C)F)NC(=O)[C@H]2CCCCN2CC1=O ZINC000058538560 562698874 /nfs/dbraw/zinc/69/88/74/562698874.db2.gz CSOPQBAMSLNMTB-ICKNMYFJSA-N 0 0 655.812 3.058 1 0 KGAFRN 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CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)c1ccoc1)[C@H]3OC(=O)c1ccccc1 ZINC000072114620 562722755 /nfs/dbraw/zinc/72/27/55/562722755.db2.gz ZOEKVOBAKUWQID-IAXXPUDGSA-N 0 0 642.654 3.166 1 0 KGAFRN COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(Cl)cc3)CC2)c(OC)c1OC ZINC000072114622 562722764 /nfs/dbraw/zinc/72/27/64/562722764.db2.gz UOQCXICMAPYBFQ-UHFFFAOYSA-N 0 0 625.126 3.438 1 0 KGAFRN COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC ZINC000072114722 562722809 /nfs/dbraw/zinc/72/28/09/562722809.db2.gz PKBMYKOFRVDWAP-UHFFFAOYSA-N 0 0 610.737 3.154 1 0 KGAFRN Cc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5c(=O)[nH]4)cc3)CC2)cc1 ZINC000072114979 562722874 /nfs/dbraw/zinc/72/28/74/562722874.db2.gz PGPOXQHEVHVCSE-UHFFFAOYSA-N 0 0 502.596 3.186 1 0 KGAFRN COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3OC[C@H](OC)[C@H]3C2)cc1 ZINC000072115058 562722878 /nfs/dbraw/zinc/72/28/78/562722878.db2.gz IWIKROLTWKFTIX-WIBPYNGWSA-N 0 0 590.739 3.233 1 0 KGAFRN O=C(CN1CCN(CCOCCO)CC1)Nc1ccc(-c2cccn3c(=O)cc(N4CCOCC4)nc23)c2sc3ccccc3c21 ZINC000072115291 562722946 /nfs/dbraw/zinc/72/29/46/562722946.db2.gz NCJRHZKAVQRTRW-UHFFFAOYSA-N 0 0 642.782 3.131 1 0 KGAFRN O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2cccc3cccnc32)CC1 ZINC000072116144 562723036 /nfs/dbraw/zinc/72/30/36/562723036.db2.gz WLWPYUCTYGEBKE-UHFFFAOYSA-N 0 0 525.590 3.285 1 0 KGAFRN CC(C)C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O ZINC000072116345 562723077 /nfs/dbraw/zinc/72/30/77/562723077.db2.gz RQTDEOMWFUYHTD-LSPSMKDCSA-N 0 0 562.744 3.482 1 0 KGAFRN O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000072116491 562723108 /nfs/dbraw/zinc/72/31/08/562723108.db2.gz ABPSVSDQLRVMMY-UHFFFAOYSA-N 0 0 508.987 3.390 1 0 KGAFRN COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3cccc(C)c3)CC2)c(OC)c1OC ZINC000072116626 562723137 /nfs/dbraw/zinc/72/31/37/562723137.db2.gz NGZZNFJMCZDTRQ-UHFFFAOYSA-N 0 0 604.708 3.093 1 0 KGAFRN CCc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1 ZINC000072116627 562723135 /nfs/dbraw/zinc/72/31/35/562723135.db2.gz NTWNSVNMUKHPBM-UHFFFAOYSA-N 0 0 618.735 3.347 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)c(OCc2c[nH]cn2)c1)C(=O)[O-] ZINC000072116657 562723210 /nfs/dbraw/zinc/72/32/10/562723210.db2.gz PBSHEHFWHVXHNW-YVPSIOQSSA-N 0 0 532.601 3.208 1 0 KGAFRN CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](O)C[C@](C)(O)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(=O)c1ccccc1 ZINC000072116833 562723227 /nfs/dbraw/zinc/72/32/27/562723227.db2.gz NQIMWYUGXRUKFK-IAXXPUDGSA-N 0 0 610.656 3.002 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])Cc2ccc(Cl)cc2)c(OCc2c[nH]cn2)c1)C(=O)[O-] ZINC000072117036 562723341 /nfs/dbraw/zinc/72/33/41/562723341.db2.gz FAUDEVXHILGZGX-RSDPBLMXSA-N 0 0 528.009 3.380 1 0 KGAFRN CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])CCc2ccccc2)c(OCc2c[nH]cn2)c1)C(=O)[O-] ZINC000072117125 562723327 /nfs/dbraw/zinc/72/33/27/562723327.db2.gz NXMSKQZWUOZGFA-JBUDQFAYSA-N 0 0 507.591 3.116 1 0 KGAFRN CCN(CC)C(=O)c1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1 ZINC000072117155 562723407 /nfs/dbraw/zinc/72/34/07/562723407.db2.gz HUUXOROAVSRLRQ-YSQWDHOWSA-N 0 0 564.595 3.039 1 0 KGAFRN C[C@@H](O)[C@H]([NH3+])C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccc(Cl)cc1 ZINC000072118861 562723693 /nfs/dbraw/zinc/72/36/93/562723693.db2.gz XXMMGKJZXGOQGD-LAMXGVLKSA-N 0 0 540.016 3.381 1 0 KGAFRN [NH3+][C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccccc1 ZINC000072118967 562723757 /nfs/dbraw/zinc/72/37/57/562723757.db2.gz GFORVGYVHVFCPB-AHWVRZQESA-N 0 0 541.608 3.313 1 0 KGAFRN Cc1ccc([C@@H]2c3c4c(c(-c5ccccc5)n3-c3ccccc3N2S(C)(=O)=O)c(=O)n(C)c(=O)n4C)o1 ZINC000072119980 562723898 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CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O ZINC000072170684 562730333 /nfs/dbraw/zinc/73/03/33/562730333.db2.gz ZRLILGBIAZFIGW-IIZANFQQSA-N 0 0 700.922 3.110 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CN(C(C)=O)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072170815 562730376 /nfs/dbraw/zinc/73/03/76/562730376.db2.gz GDJZKLPFWZVQTH-MOZWKJSSSA-N 0 0 588.613 3.369 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CN(C(C)=O)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072170816 562730409 /nfs/dbraw/zinc/73/04/09/562730409.db2.gz GDJZKLPFWZVQTH-QUFBTCJSSA-N 0 0 588.613 3.369 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CN(C)C[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072170929 562730410 /nfs/dbraw/zinc/73/04/10/562730410.db2.gz AMYXVFWDEIREQS-XSBVVTFOSA-N 0 0 576.602 3.153 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CN(C)C[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072170930 562730387 /nfs/dbraw/zinc/73/03/87/562730387.db2.gz AMYXVFWDEIREQS-DURWQBQJSA-N 0 0 576.602 3.153 1 0 KGAFRN CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC1=O ZINC000072171017 562730454 /nfs/dbraw/zinc/73/04/54/562730454.db2.gz ZRLILGBIAZFIGW-VFFRCKCKSA-N 0 0 700.922 3.110 1 0 KGAFRN CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C ZINC000072171075 562730457 /nfs/dbraw/zinc/73/04/57/562730457.db2.gz BOSOWCSQVIXMEF-DCDYHQBJSA-N 0 0 508.527 3.086 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072171789 562730490 /nfs/dbraw/zinc/73/04/90/562730490.db2.gz XWJUDYRWXFSFBA-RYRVMRHHSA-N 0 0 590.629 3.461 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072171790 562730476 /nfs/dbraw/zinc/73/04/76/562730476.db2.gz XWJUDYRWXFSFBA-FQLPYIGMSA-N 0 0 590.629 3.461 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5O[C@H](CO)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072172058 562730619 /nfs/dbraw/zinc/73/06/19/562730619.db2.gz WMXBNZVASOGQRZ-AALNQNCSSA-N 0 0 577.586 3.246 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC[C@H](O)CO)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072172061 562730588 /nfs/dbraw/zinc/73/05/88/562730588.db2.gz TXTOBBNJHWDUCD-LJQANCHMSA-N 0 0 521.522 3.470 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC[C@@H](O)CO)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072172062 562730622 /nfs/dbraw/zinc/73/06/22/562730622.db2.gz TXTOBBNJHWDUCD-IBGZPJMESA-N 0 0 521.522 3.470 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072173129 562730765 /nfs/dbraw/zinc/73/07/65/562730765.db2.gz AQHNKZGCWPGAAM-QZANCMGBSA-N 0 0 533.533 3.495 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072173130 562730768 /nfs/dbraw/zinc/73/07/68/562730768.db2.gz RHUKGYYPSNYVHT-OGQCEUPSSA-N 0 0 549.532 3.195 1 0 KGAFRN CC(=O)Nn1c(Cc2c3c(sc2NC(=O)c2ccccc2)CCCC3)nnc1SCC1N=NC(=S)N1N ZINC000072173164 562730792 /nfs/dbraw/zinc/73/07/92/562730792.db2.gz GRQHXNBOGUBHMU-UHFFFAOYSA-N 0 0 555.715 3.038 1 0 KGAFRN O=C(Nc1ccn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)n1)c1ccccc1 ZINC000072173314 562730904 /nfs/dbraw/zinc/73/09/04/562730904.db2.gz BZAVDJMRFOICHV-AZGAKELHSA-N 0 0 553.571 3.427 1 0 KGAFRN CC(=O)Nc1sc2c(c1Cc1nnc(SCC3N=NC(=S)N3N)n1NC(=O)c1ccccc1)CCCC2 ZINC000072173358 562730932 /nfs/dbraw/zinc/73/09/32/562730932.db2.gz HIDCUOMINCUVMR-UHFFFAOYSA-N 0 0 555.715 3.038 1 0 KGAFRN COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5O[C@H](CO)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072173459 562730974 /nfs/dbraw/zinc/73/09/74/562730974.db2.gz CVZPSIFDUBZSLU-FBMLPHPISA-N 0 0 607.612 3.254 1 0 KGAFRN CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@]13C ZINC000072173566 562731058 /nfs/dbraw/zinc/73/10/58/562731058.db2.gz GTTSSNILRZPHSK-RSCAUIJKSA-N 0 0 595.645 3.425 1 0 KGAFRN CCOC(=O)N1CCN(c2cc3nc([S@@](=O)Cc4ncc(C)c(OC)c4C)[nH]c3cc2NC(C)=O)CC1 ZINC000072174670 562731143 /nfs/dbraw/zinc/73/11/43/562731143.db2.gz NQQAYYOVDJHJJX-DIPNUNPCSA-N 0 0 528.635 3.128 1 0 KGAFRN CCOC(=O)N1CCN(c2cc3nc([S@](=O)Cc4ncc(C)c(OC)c4C)[nH]c3cc2NC(C)=O)CC1 ZINC000072174671 562731164 /nfs/dbraw/zinc/73/11/64/562731164.db2.gz NQQAYYOVDJHJJX-QNGWXLTQSA-N 0 0 528.635 3.128 1 0 KGAFRN COc1cc(N2C[C@H]3CN(CCO)C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn32)n1 ZINC000072175108 562731248 /nfs/dbraw/zinc/73/12/48/562731248.db2.gz BNYVDZKAMFHMIE-KDURUIRLSA-N 0 0 522.009 3.079 1 0 KGAFRN CC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072175124 562731285 /nfs/dbraw/zinc/73/12/85/562731285.db2.gz DMQZERXRPSGGSW-HSZRJFAPSA-N 0 0 524.494 3.244 1 0 KGAFRN CC(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072175125 562731290 /nfs/dbraw/zinc/73/12/90/562731290.db2.gz DMQZERXRPSGGSW-QHCPKHFHSA-N 0 0 524.494 3.244 1 0 KGAFRN CCCCCC(=O)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 ZINC000072175204 562731282 /nfs/dbraw/zinc/73/12/82/562731282.db2.gz KBWXFPDDLFZRMG-VWLOTQADSA-N 0 0 511.533 3.011 1 0 KGAFRN CCCCCC(=O)Nc1ccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 ZINC000072175205 562731288 /nfs/dbraw/zinc/73/12/88/562731288.db2.gz KBWXFPDDLFZRMG-RUZDIDTESA-N 0 0 511.533 3.011 1 0 KGAFRN CCCCCCC(=O)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 ZINC000072175248 562731310 /nfs/dbraw/zinc/73/13/10/562731310.db2.gz YEEIYLROFRMADL-SANMLTNESA-N 0 0 525.560 3.401 1 0 KGAFRN CCCCCCC(=O)Nc1ccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 ZINC000072175249 562731275 /nfs/dbraw/zinc/73/12/75/562731275.db2.gz YEEIYLROFRMADL-AREMUKBSSA-N 0 0 525.560 3.401 1 0 KGAFRN O=C(Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1)C1CCCCC1 ZINC000072175279 562731287 /nfs/dbraw/zinc/73/12/87/562731287.db2.gz OIDLWNWRZDFELY-SANMLTNESA-N 0 0 523.544 3.011 1 0 KGAFRN O=C(Nc1ccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1)C1CCCCC1 ZINC000072175280 562731281 /nfs/dbraw/zinc/73/12/81/562731281.db2.gz OIDLWNWRZDFELY-AREMUKBSSA-N 0 0 523.544 3.011 1 0 KGAFRN CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]3(OC2(C)C)[C@@](C)(O)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1 ZINC000072175672 562731362 /nfs/dbraw/zinc/73/13/62/562731362.db2.gz GTTSSNILRZPHSK-JNBMYOAHSA-N 0 0 595.645 3.425 1 0 KGAFRN O=C(/C=C/c1ccccc1F)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 ZINC000072175791 562731418 /nfs/dbraw/zinc/73/14/18/562731418.db2.gz DTWSIJKIHDWHJE-UYXJUPLPSA-N 0 0 561.524 3.283 1 0 KGAFRN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)OCc1ccccc1 ZINC000072175968 562731457 /nfs/dbraw/zinc/73/14/57/562731457.db2.gz SYMYSRHZDHWKRQ-NSGJQZOKSA-N 0 0 609.683 3.340 1 0 KGAFRN C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 ZINC000072176005 562731449 /nfs/dbraw/zinc/73/14/49/562731449.db2.gz ZXZJJTNSWFRIRU-HJNYFJLDSA-N 0 0 544.674 3.061 1 0 KGAFRN Cc1nc(NCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)n1 ZINC000072176069 562731482 /nfs/dbraw/zinc/73/14/82/562731482.db2.gz WHZMCJZHYNRDAM-UHFFFAOYSA-N 0 0 534.646 3.464 1 0 KGAFRN O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 ZINC000072176467 562731627 /nfs/dbraw/zinc/73/16/27/562731627.db2.gz FRCDDULVLNXWHY-LTYBFEFVSA-N 0 0 561.524 3.283 1 0 KGAFRN C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCC(C)(C)CC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 ZINC000072176524 562731650 /nfs/dbraw/zinc/73/16/50/562731650.db2.gz BVIAUHFJTQDKSF-HJNYFJLDSA-N 0 0 558.701 3.307 1 0 KGAFRN C[C@@H]1CC[C@H](NC(=O)[C@@H](CC2(C)CCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1 ZINC000072176530 562731626 /nfs/dbraw/zinc/73/16/26/562731626.db2.gz XRICMNUNFOJQLQ-QHAWAJNXSA-N 0 0 544.674 3.061 1 0 KGAFRN CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@H]3C2)c(Cl)c1 ZINC000072176795 562731659 /nfs/dbraw/zinc/73/16/59/562731659.db2.gz NHMANSSYHODKLI-AYOQOUSVSA-N 0 0 537.425 3.433 1 0 KGAFRN Cc1ccc(C(=O)Nc2ccc(-n3cnn(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)cc1 ZINC000072177170 562731754 /nfs/dbraw/zinc/73/17/54/562731754.db2.gz SRJKYEUAFXUPRC-MHZLTWQESA-N 0 0 531.523 3.052 1 0 KGAFRN COc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn32)n1 ZINC000072177233 562731774 /nfs/dbraw/zinc/73/17/74/562731774.db2.gz UCAMAKXQBMFBLP-UHFFFAOYSA-N 0 0 542.065 3.364 1 0 KGAFRN COc1cc(N2CCN(C(=O)[C@@H](C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn32)n1 ZINC000072177332 562731783 /nfs/dbraw/zinc/73/17/83/562731783.db2.gz RYSJYSNSALLKRM-MRXNPFEDSA-N 0 0 507.982 3.226 1 0 KGAFRN COc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn32)n1 ZINC000072177407 562731780 /nfs/dbraw/zinc/73/17/80/562731780.db2.gz KUSDVYURZLMGDW-UHFFFAOYSA-N 0 0 521.025 3.407 1 0 KGAFRN O=C(/C=C/c1cccc(F)c1)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 ZINC000072177505 562731790 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562750023 /nfs/dbraw/zinc/75/00/23/562750023.db2.gz REXDMQBQSPHJGX-XBBWARJSSA-N 0 0 581.048 3.483 1 0 KGAFRN Cc1ccc([C@@](O)(C[NH2+][C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3Cl)C2)Cn2cncn2)cc1 ZINC000084707143 562750065 /nfs/dbraw/zinc/75/00/65/562750065.db2.gz REXDMQBQSPHJGX-ADXZGYQBSA-N 0 0 581.048 3.483 1 0 KGAFRN Cc1ccc([C@](O)(C[NH2+][C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3Cl)C2)Cn2cncn2)cc1 ZINC000084707148 562750097 /nfs/dbraw/zinc/75/00/97/562750097.db2.gz REXDMQBQSPHJGX-SLQAJWMNSA-N 0 0 581.048 3.483 1 0 KGAFRN O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H]([NH2+]C[C@@](O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O ZINC000084707179 562750108 /nfs/dbraw/zinc/75/01/08/562750108.db2.gz JFVJHFHNKNJQPT-KWMCUTETSA-N 0 0 585.011 3.314 1 0 KGAFRN O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H]([NH2+]C[C@](O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O ZINC000084707184 562750060 /nfs/dbraw/zinc/75/00/60/562750060.db2.gz JFVJHFHNKNJQPT-WRHNGFHOSA-N 0 0 585.011 3.314 1 0 KGAFRN 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0 KGAFRN Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2cc3n(n2)CCOC3)c1=O ZINC000116053673 562829161 /nfs/dbraw/zinc/82/91/61/562829161.db2.gz JQNZMXUBJUOUEX-UHFFFAOYSA-N 0 0 540.624 3.356 1 0 KGAFRN Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2cc3n(n2)CCOC3)c1=O ZINC000116054002 562829130 /nfs/dbraw/zinc/82/91/30/562829130.db2.gz LRJJVOVQGDOHAX-UHFFFAOYSA-N 0 0 558.614 3.495 1 0 KGAFRN CC(=O)N1CCn2nc(Nc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)cc2C1 ZINC000116054011 562829162 /nfs/dbraw/zinc/82/91/62/562829162.db2.gz QCDUULHSKGEKAU-UHFFFAOYSA-N 0 0 581.677 3.188 1 0 KGAFRN Cn1cc(-c2cccc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)cc(Nc2cc3n(n2)CCOC3)c1=O ZINC000116055211 562829223 /nfs/dbraw/zinc/82/92/23/562829223.db2.gz XNVQZSPIIGNKKH-UHFFFAOYSA-N 0 0 540.624 3.356 1 0 KGAFRN CC[C@H](C)COc1cccc([C@@H](NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c2ccccc2)c1 ZINC000116098519 562829267 /nfs/dbraw/zinc/82/92/67/562829267.db2.gz WTTWCNDNXFLKHK-CPJSRVTESA-N 0 0 515.632 3.035 1 0 KGAFRN CC[C@H](C)COc1cccc([C@H](NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c2ccccc2)c1 ZINC000116098522 562829260 /nfs/dbraw/zinc/82/92/60/562829260.db2.gz WTTWCNDNXFLKHK-NBGIEHNGSA-N 0 0 515.632 3.035 1 0 KGAFRN O=c1ccn(COCCCS(=O)(=O)NC(c2cccc(OCC3CC3)c2)c2cccc(OCC3CC3)c2)c(=O)[nH]1 ZINC000116100845 562829261 /nfs/dbraw/zinc/82/92/61/562829261.db2.gz ZHNOVYIFKNTPNO-UHFFFAOYSA-N 0 0 569.680 3.187 1 0 KGAFRN Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(=O)NC[C@@H](O)CO)c[nH]4)c3)cc2)c1 ZINC000116233711 562829297 /nfs/dbraw/zinc/82/92/97/562829297.db2.gz HSNMPBQBRKJSNS-HXUWFJFHSA-N 0 0 576.585 3.160 1 0 KGAFRN Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(=O)NC[C@H](O)CO)c[nH]4)c3)cc2)c1 ZINC000116233714 562829291 /nfs/dbraw/zinc/82/92/91/562829291.db2.gz HSNMPBQBRKJSNS-FQEVSTJZSA-N 0 0 576.585 3.160 1 0 KGAFRN CC(C)(C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1C(N)=O ZINC000116341840 562829367 /nfs/dbraw/zinc/82/93/67/562829367.db2.gz OXRSLCFSOLYHEH-NRFANRHFSA-N 0 0 501.502 3.408 1 0 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1 0 KGAFRN C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cc2c(=O)cc(N3CCOCC3)oc21 ZINC000116737143 562829508 /nfs/dbraw/zinc/82/95/08/562829508.db2.gz FIMLQIXDBRNNBT-QGZVFWFLSA-N 0 0 512.557 3.469 1 0 KGAFRN C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cc2c(=O)cc(N3CCOCC3)oc21 ZINC000116737146 562829526 /nfs/dbraw/zinc/82/95/26/562829526.db2.gz FIMLQIXDBRNNBT-KRWDZBQOSA-N 0 0 512.557 3.469 1 0 KGAFRN C[C@H](c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc21)N(C)c1cc(F)cc(F)c1 ZINC000116738643 562829519 /nfs/dbraw/zinc/82/95/19/562829519.db2.gz HULWHZOGNQAZMZ-MRXNPFEDSA-N 0 0 501.530 3.170 1 0 KGAFRN C[C@H](c1cc(C(=O)N2CC[C@@H](O)C2)cc2c(=O)cc(N3CCOCC3)oc21)N(C)c1cc(F)cc(F)c1 ZINC000116740649 562829505 /nfs/dbraw/zinc/82/95/05/562829505.db2.gz HZZBKALMRDSISL-IIBYNOLFSA-N 0 0 513.541 3.312 1 0 KGAFRN C[C@@H](c1cc(C(=O)N2CC[C@@H](O)C2)cc2c(=O)cc(N3CCOCC3)oc21)N(C)c1cc(F)cc(F)c1 ZINC000116740652 562829503 /nfs/dbraw/zinc/82/95/03/562829503.db2.gz HZZBKALMRDSISL-HRAATJIYSA-N 0 0 513.541 3.312 1 0 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CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc32)c1 ZINC000117183224 562829665 /nfs/dbraw/zinc/82/96/65/562829665.db2.gz BCPFKHJCHDHGPM-UHFFFAOYSA-N 0 0 555.579 3.324 1 0 KGAFRN COC(=O)[C@@H](C)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1 ZINC000117728901 562829833 /nfs/dbraw/zinc/82/98/33/562829833.db2.gz IAFUDUSTMBRVDJ-GOSISDBHSA-N 0 0 520.638 3.070 1 0 KGAFRN COC(=O)[C@H](C)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1 ZINC000117728904 562829849 /nfs/dbraw/zinc/82/98/49/562829849.db2.gz IAFUDUSTMBRVDJ-SFHVURJKSA-N 0 0 520.638 3.070 1 0 KGAFRN CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)C5CC5)CC4)cn3)nc2n1C1CCCC1 ZINC000117743536 562829865 /nfs/dbraw/zinc/82/98/65/562829865.db2.gz JCQNVDWBZKTHFF-UHFFFAOYSA-N 0 0 502.623 3.445 1 0 KGAFRN Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(C(N)=O)CCC(NC(=O)CO)CC3)s2)c1 ZINC000117841956 562829837 /nfs/dbraw/zinc/82/98/37/562829837.db2.gz GWPUKRNPXCGFPT-UHFFFAOYSA-N 0 0 534.564 3.445 1 0 KGAFRN Cn1cccc(Cn2nc(C3CC3)c3c2cccc3NC(=O)c2cnc3cc(OCCN4CCOCC4)ccn32)c1=O ZINC000117887363 562829950 /nfs/dbraw/zinc/82/99/50/562829950.db2.gz HTSMKADASCFLOB-UHFFFAOYSA-N 0 0 567.650 3.272 1 0 KGAFRN CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(N5CCNC(=O)C5)ccn43)c12 ZINC000117894734 562830035 /nfs/dbraw/zinc/83/00/35/562830035.db2.gz FUHLOTZJQWQYRJ-UHFFFAOYSA-N 0 0 508.586 3.187 1 0 KGAFRN CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@H](C4)[N@H+](C)C5)cn3)nc2n1C1CCCC1 ZINC000118595164 562830454 /nfs/dbraw/zinc/83/04/54/562830454.db2.gz MTUFQVABLFTRJX-UWJYYQICSA-N 0 0 502.623 3.163 1 0 KGAFRN C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)C[C@H](O)[C@@H]1O ZINC000118921396 562830951 /nfs/dbraw/zinc/83/09/51/562830951.db2.gz NQOMDNMTNVQXRR-SVWWHTAMSA-N 0 0 504.664 3.485 1 0 KGAFRN CO[C@@]1(CC[C@@H](C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C ZINC000118936830 571845118 /nfs/dbraw/zinc/84/51/18/571845118.db2.gz BDENGJXHUIIQRH-ZPPGUOIUSA-N 0 0 608.813 3.435 1 0 endogenous,in-man KGAFRN CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C ZINC000118936831 571845071 /nfs/dbraw/zinc/84/50/71/571845071.db2.gz BDENGJXHUIIQRH-NENAEVFZSA-N 0 0 608.813 3.435 1 0 endogenous,in-man KGAFRN CO[C@@]1(CC[C@H](C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C ZINC000118936832 571845084 /nfs/dbraw/zinc/84/50/84/571845084.db2.gz BDENGJXHUIIQRH-SMBDNCRRSA-N 0 0 608.813 3.435 1 0 endogenous,in-man KGAFRN CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C ZINC000118936833 571845026 /nfs/dbraw/zinc/84/50/26/571845026.db2.gz BDENGJXHUIIQRH-HQABVTKPSA-N 0 0 608.813 3.435 1 0 endogenous,in-man KGAFRN C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)C[C@@H](O)[C@@H]1O ZINC000118936965 571845874 /nfs/dbraw/zinc/84/58/74/571845874.db2.gz NQOMDNMTNVQXRR-OHHCJIHZSA-N 0 0 504.664 3.485 1 0 endogenous,in-man KGAFRN C[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)C[C@@H](O)[C@@H]1O ZINC000118936966 571845907 /nfs/dbraw/zinc/84/59/07/571845907.db2.gz NQOMDNMTNVQXRR-SDYBCWRKSA-N 0 0 504.664 3.485 1 0 endogenous,in-man KGAFRN C[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)C[C@@H](O)[C@@H]1O ZINC000118936967 571845944 /nfs/dbraw/zinc/84/59/44/571845944.db2.gz NQOMDNMTNVQXRR-HLAKXYGHSA-N 0 0 504.664 3.485 1 0 endogenous,in-man KGAFRN C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)C[C@@H](O)[C@@H]1O ZINC000118936968 571845952 /nfs/dbraw/zinc/84/59/52/571845952.db2.gz NQOMDNMTNVQXRR-FABWGNDXSA-N 0 0 504.664 3.485 1 0 endogenous,in-man KGAFRN COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@H]4[C@]34O[C@@]2(O)[C@@](O)([C@H]4OC(=O)C(C)C)[C@@H](OC(C)=O)C1(C)C ZINC000135659860 562831064 /nfs/dbraw/zinc/83/10/64/562831064.db2.gz BMOKIURQDMYBJC-KQBHJPFOSA-N 0 0 632.703 3.227 1 0 KGAFRN CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1c(F)c(F)c(F)c(F)c1F ZINC000136851661 562831290 /nfs/dbraw/zinc/83/12/90/562831290.db2.gz WYYJIPJWAOEKRW-ULQDDVLXSA-N 0 0 587.542 3.337 1 0 KGAFRN Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2F)c(=O)[nH]c1=O ZINC000137296447 562831450 /nfs/dbraw/zinc/83/14/50/562831450.db2.gz SWNZQSFDQHNZSS-HIQYAUPDSA-N 0 0 502.542 3.450 1 0 KGAFRN CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](O)[C@@H](O)C[C@@H](C)[C@@]13OC2(C)C ZINC000137373299 562831431 /nfs/dbraw/zinc/83/14/31/562831431.db2.gz RXJGROXJMCLPSB-SEBQRWHCSA-N 0 0 552.620 3.315 1 0 KGAFRN COc1ccc(CNc2nc(N3CCO[C@H](CO)C3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl ZINC000137419725 562831483 /nfs/dbraw/zinc/83/14/83/562831483.db2.gz YINWCZMFZCKUES-SFHVURJKSA-N 0 0 559.019 3.205 1 0 KGAFRN COc1ccc(CNc2nc(N3CCO[C@@H](CO)C3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl ZINC000137419774 562831484 /nfs/dbraw/zinc/83/14/84/562831484.db2.gz YINWCZMFZCKUES-GOSISDBHSA-N 0 0 559.019 3.205 1 0 KGAFRN C=CC(=O)Nc1cc2c(cc1OCCNC(=O)CN1CCN(C)CC1)ncnc2Nc1ccc(Br)cc1F ZINC000137848057 562831571 /nfs/dbraw/zinc/83/15/71/562831571.db2.gz BVCQMVAUBMWNAI-UHFFFAOYSA-N 0 0 586.466 3.142 1 0 KGAFRN OCCCCOc1cc(CNc2nc3ccccc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1 ZINC000137867513 562831593 /nfs/dbraw/zinc/83/15/93/562831593.db2.gz CDQGWLIHAIYKAX-BIYDSLDMSA-N 0 0 519.598 3.078 1 0 KGAFRN C=CC(=O)Nc1cc2c(cc1OCCCNC(=O)CS(C)(=O)=O)ncnc2Nc1ccc(Br)cc1F ZINC000137871335 562831573 /nfs/dbraw/zinc/83/15/73/562831573.db2.gz AZWGHQIJMYOUGY-UHFFFAOYSA-N 0 0 580.436 3.329 1 0 KGAFRN C=CC(=O)Nc1cc2c(cc1OCCNS(C)(=O)=O)ncnc2Nc1ccc(Br)cc1F ZINC000137890820 562831616 /nfs/dbraw/zinc/83/16/16/562831616.db2.gz RHPPSEKINPIOTC-UHFFFAOYSA-N 0 0 524.372 3.328 1 0 KGAFRN C=CC(=O)Nc1cc2c(cc1OCCNC(=O)CCO)ncnc2Nc1ccc(Br)cc1F ZINC000137927266 562831675 /nfs/dbraw/zinc/83/16/75/562831675.db2.gz ANFPFYSQIJYLHA-UHFFFAOYSA-N 0 0 518.343 3.277 1 0 KGAFRN CCOC(=O)C1=C(CN(CCO)CCO)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl ZINC000138174005 562831767 /nfs/dbraw/zinc/83/17/67/562831767.db2.gz WHDWLJMTGVJGFR-JOCHJYFZSA-N 0 0 529.918 3.091 1 0 KGAFRN CCOC(=O)C1=C(CN(CCO)CCO)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl ZINC000138174118 562831736 /nfs/dbraw/zinc/83/17/36/562831736.db2.gz WHDWLJMTGVJGFR-QFIPXVFZSA-N 0 0 529.918 3.091 1 0 KGAFRN CCOC(=O)C1=C(CN2CCNC(=O)C2)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl ZINC000138174492 562831771 /nfs/dbraw/zinc/83/17/71/562831771.db2.gz ZZNPBCNMWWKESO-JOCHJYFZSA-N 0 0 524.902 3.237 1 0 KGAFRN CCOC(=O)C1=C(CN2CCNC(=O)C2)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl ZINC000138174612 562831745 /nfs/dbraw/zinc/83/17/45/562831745.db2.gz ZZNPBCNMWWKESO-QFIPXVFZSA-N 0 0 524.902 3.237 1 0 KGAFRN COC[C@@H](Oc1cc(C[C@@H]2C[S@](=O)C[C@H]([NH2+]Cc3cnn(CC(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000138282824 562831834 /nfs/dbraw/zinc/83/18/34/562831834.db2.gz HRIOTEGBWIQIPA-ZZSUWZICSA-N 0 0 564.646 3.047 1 0 KGAFRN CCCN(C(=O)[C@H](CC(=O)OC)C(=O)[O-])C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(N)=[NH2+])cc2)C1=O ZINC000138303180 562831823 /nfs/dbraw/zinc/83/18/23/562831823.db2.gz VFXQEWYREKOFAU-XZOQPEGZSA-N 0 0 534.613 3.221 1 0 KGAFRN COc1ccc(CC2CCN(C(=O)C[NH+](C)C)CC2)c(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cn(C)cn2)c1 ZINC000138406203 562831855 /nfs/dbraw/zinc/83/18/55/562831855.db2.gz PVEVPRRWXYEBSX-UHFFFAOYSA-N 0 0 592.726 3.259 1 0 KGAFRN COc1cc(CN2CC[NH+](C)CC2)cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccnc2)c1 ZINC000138432336 562831866 /nfs/dbraw/zinc/83/18/66/562831866.db2.gz IIWFUABEXAAYNH-UHFFFAOYSA-N 0 0 519.631 3.325 1 0 KGAFRN CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]13OC2(C)C ZINC000138627991 562832079 /nfs/dbraw/zinc/83/20/79/562832079.db2.gz UNHCEURWPMIHQE-FRWJRTKQSA-N 0 0 500.588 3.450 1 0 KGAFRN COC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1 ZINC000138679425 562832113 /nfs/dbraw/zinc/83/21/13/562832113.db2.gz MUGPCJSECROUMS-ZCYQVOJMSA-N 0 0 554.754 3.258 1 0 KGAFRN COc1ccc(-c2ccc3c(n2)nc(-n2cnc(Br)c2)nc3N2CCOC[C@@H]2C)cc1CO ZINC000138699095 562832097 /nfs/dbraw/zinc/83/20/97/562832097.db2.gz HFWURBWYWBRJGG-AWEZNQCLSA-N 0 0 511.380 3.366 1 0 KGAFRN Cc1nc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3NCCN(Cc4ccccc4)C3=O)c2)cs1 ZINC000138841260 562832222 /nfs/dbraw/zinc/83/22/22/562832222.db2.gz JCNCCHUDAASMSY-YPKYBTACSA-N 0 0 611.768 3.426 1 0 KGAFRN Cc1nc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)cs1 ZINC000138841387 562832184 /nfs/dbraw/zinc/83/21/84/562832184.db2.gz JCNCCHUDAASMSY-CHQNGUEUSA-N 0 0 611.768 3.426 1 0 KGAFRN CCn1cc([C@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c4ccccc4[nH]c32)cn1 ZINC000138848076 562832213 /nfs/dbraw/zinc/83/22/13/562832213.db2.gz RETOYYSEVCBIRN-ZBLYBZFDSA-N 0 0 525.548 3.174 1 0 KGAFRN CCOC(=O)[C@@H]1CCCN(c2nc3nc(-c4ccc(OC)c(CO)c4)ccc3c(N3CCOC[C@@H]3C)n2)C1 ZINC000139046437 562832284 /nfs/dbraw/zinc/83/22/84/562832284.db2.gz VIBVFKWNURIUQW-AZUAARDMSA-N 0 0 521.618 3.197 1 0 KGAFRN CCOC(=O)[C@H]1CCCN(c2nc3nc(-c4ccc(OC)c(CO)c4)ccc3c(N3CCOC[C@@H]3C)n2)C1 ZINC000139046537 562832301 /nfs/dbraw/zinc/83/23/01/562832301.db2.gz VIBVFKWNURIUQW-ICSRJNTNSA-N 0 0 521.618 3.197 1 0 KGAFRN CCOC(=O)C1CCN(c2nc3nc(-c4ccc(OC)c(CO)c4)ccc3c(N3CCOC[C@@H]3C)n2)CC1 ZINC000139046936 562832318 /nfs/dbraw/zinc/83/23/18/562832318.db2.gz PILANJSDZDUBHZ-SFHVURJKSA-N 0 0 521.618 3.197 1 0 KGAFRN C[C@H]1COCCN1c1nc2nc(-c3ccc(C[NH2+]C4CCOCC4)o3)ccc2c(N2CCOC[C@@H]2C)n1 ZINC000139409753 562832462 /nfs/dbraw/zinc/83/24/62/562832462.db2.gz QVRVNARHDXSEQC-OALUTQOASA-N 0 0 508.623 3.004 1 0 KGAFRN COc1ccc(-c2ccc3c(n2)nc(N2CCOC[C@@H]2C)nc3N2CCOC[C@@H]2C)cc1C[NH2+]C1CC1 ZINC000139430931 562832475 /nfs/dbraw/zinc/83/24/75/562832475.db2.gz QMWFGKLYOGJRIS-OALUTQOASA-N 0 0 504.635 3.403 1 0 KGAFRN COCC[NH2+]Cc1cc(-c2ccc3c(n2)nc(N2CCOC[C@@H]2C)nc3N2CCOC[C@@H]2C)ccc1F ZINC000139431356 562832467 /nfs/dbraw/zinc/83/24/67/562832467.db2.gz KZLPKWAQLJXBPE-OALUTQOASA-N 0 0 510.614 3.017 1 0 KGAFRN COc1ccc(-c2ccc3c(n2)nc(N2CCOC[C@@H]2C)nc3N2CCOC[C@@H]2C)cc1C[NH2+]C1CCOCC1 ZINC000139436489 562832492 /nfs/dbraw/zinc/83/24/92/562832492.db2.gz XWGWUMITQBXYAT-SFTDATJTSA-N 0 0 548.688 3.419 1 0 KGAFRN COc1ccc(-c2ccc3c(n2)nc(N2CCC[C@H](c4nc(C)no4)C2)nc3N2CCOC[C@@H]2C)cc1CO ZINC000139441516 562832458 /nfs/dbraw/zinc/83/24/58/562832458.db2.gz VAUZNTRWZKHESZ-PXNSSMCTSA-N 0 0 531.617 3.493 1 0 KGAFRN C[C@H]1COCCN1c1nc2nc(-c3cccc(C(=O)NC4CCOCC4)c3)ccc2c(N2CCOC[C@@H]2C)n1 ZINC000139593824 562832668 /nfs/dbraw/zinc/83/26/68/562832668.db2.gz MIWSNPGTOLOISE-PMACEKPBSA-N 0 0 532.645 3.051 1 0 KGAFRN CCN(C)C(=O)c1cc(-c2ccc3c(n2)nc(N2CCOC[C@@H]2C)nc3N2CCOC[C@@H]2C)ccc1F ZINC000139703168 562832731 /nfs/dbraw/zinc/83/27/31/562832731.db2.gz RTUSHTKOKMQUIT-ROUUACIJSA-N 0 0 508.598 3.373 1 0 KGAFRN COc1ccc(C(S[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(N)nc2=O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000139712284 562832728 /nfs/dbraw/zinc/83/27/28/562832728.db2.gz GZRPHSVPZRZRDD-YULOIDQLSA-N 0 0 561.660 3.187 1 0 KGAFRN CCn1cc([C@@]2(c3n[n-]c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c4ccccc4[nH]c32)cn1 ZINC000140092008 562832870 /nfs/dbraw/zinc/83/28/70/562832870.db2.gz NOMVWBJBDAKMBD-FQRUVTKNSA-N 0 0 511.521 3.164 1 0 KGAFRN CCn1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c4ccccc4[nH]c32)oc1=O ZINC000140093797 562832858 /nfs/dbraw/zinc/83/28/58/562832858.db2.gz DXGQMNPLLZTHPD-JIPXPUAJSA-N 0 0 525.548 3.174 1 0 KGAFRN COc1ccc(CNc2nc(N(C)CCO)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl ZINC000140234682 562832973 /nfs/dbraw/zinc/83/29/73/562832973.db2.gz KGRABSAOWJOEDI-UHFFFAOYSA-N 0 0 516.982 3.436 1 0 KGAFRN COCc1ncnn1-c1ncc(OC)c2c(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c[nH]c21 ZINC000140350832 562833034 /nfs/dbraw/zinc/83/30/34/562833034.db2.gz SBUIFDSBISGRFD-UHFFFAOYSA-N 0 0 523.553 3.128 1 0 KGAFRN COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1 ZINC000140513507 562833114 /nfs/dbraw/zinc/83/31/14/562833114.db2.gz YAWXFXJRNHUUAP-UHFFFAOYSA-N 0 0 545.930 3.258 1 0 KGAFRN COCCN1CCN(c2nc(N)c3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)[nH]n5)ccc4C)c3n2)CC1 ZINC000140593222 562833196 /nfs/dbraw/zinc/83/31/96/562833196.db2.gz YQSDBEMOKUHDSL-UHFFFAOYSA-N 0 0 559.679 3.095 1 0 KGAFRN CC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O ZINC000140790984 562833354 /nfs/dbraw/zinc/83/33/54/562833354.db2.gz BKJAMMLKHPCMJI-BGZNCGQOSA-N 0 0 522.635 3.010 1 0 KGAFRN COCCOCC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]cc(C)c32)CC1 ZINC000140912482 562833364 /nfs/dbraw/zinc/83/33/64/562833364.db2.gz PNEHHQFPYPNPDP-UHFFFAOYSA-N 0 0 510.595 3.215 1 0 KGAFRN CC(C)[C@H]1CN(CCN2C[C@H]3CC[C@@H](C2)O3)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000141222911 562833570 /nfs/dbraw/zinc/83/35/70/562833570.db2.gz CPSZECVSNYLOOP-AOHZBQACSA-N 0 0 527.633 3.311 1 0 KGAFRN CCc1cc(-c2noc(-c3cc(OC)cc(C(CC)CC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO ZINC000141622206 562833622 /nfs/dbraw/zinc/83/36/22/562833622.db2.gz JFSZRSGALUVQMK-FQEVSTJZSA-N 0 0 512.607 3.430 1 0 KGAFRN Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@H](NC=O)CC3)c1 ZINC000141685730 562833706 /nfs/dbraw/zinc/83/37/06/562833706.db2.gz JSDWCARVVZTNCH-NZQKXSOJSA-N 0 0 537.469 3.471 1 0 KGAFRN Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](NC=O)CC3)c1 ZINC000141685920 562833724 /nfs/dbraw/zinc/83/37/24/562833724.db2.gz JSDWCARVVZTNCH-REWPJTCUSA-N 0 0 537.469 3.471 1 0 KGAFRN 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526.952 3.124 1 0 KGAFRN CO[C@@H]1[C@@H](F)CN(C(=O)Nc2cn(C(N)=O)c3ccccc23)[C@@H]1C(=O)NCc1cccc(Cl)c1F ZINC000148233654 562840643 /nfs/dbraw/zinc/84/06/43/562840643.db2.gz NAXCBXBOWJPZLE-RYGJVYDSSA-N 0 0 505.909 3.246 1 0 KGAFRN Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc21 ZINC000148234946 562840652 /nfs/dbraw/zinc/84/06/52/562840652.db2.gz JNOPETBCVIZDRU-UHFFFAOYSA-N 0 0 530.540 3.346 1 0 KGAFRN Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1Nc1ncnc2cnc(N3CCOCC3)nc21 ZINC000148240386 562840702 /nfs/dbraw/zinc/84/07/02/562840702.db2.gz OILWJXASMAQPFU-UHFFFAOYSA-N 0 0 517.497 3.431 1 0 KGAFRN NC(=O)n1cc(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CCO)c2cccc(Cl)c2F)c2ccccc21 ZINC000148254180 562840741 /nfs/dbraw/zinc/84/07/41/562840741.db2.gz LKTIODJFIKBEIP-GYHJHTCASA-N 0 0 512.969 3.132 1 0 KGAFRN COC(=O)[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1 ZINC000148261500 562840755 /nfs/dbraw/zinc/84/07/55/562840755.db2.gz SUZBNDHYJZTJGW-LIRRHRJNSA-N 0 0 515.929 3.072 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562855945 /nfs/dbraw/zinc/85/59/45/562855945.db2.gz RIYUIUNKMCLGDL-LZFMNUOPSA-N 0 0 521.507 3.214 1 0 KGAFRN CC(=O)OC1=C2C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C ZINC000169317392 562855929 /nfs/dbraw/zinc/85/59/29/562855929.db2.gz UTJLCIUEFPHSNL-DGZIGSSISA-N 0 0 829.937 3.361 1 0 KGAFRN CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000169319151 562856168 /nfs/dbraw/zinc/85/61/68/562856168.db2.gz FCKQIMLEBWSREL-SDHOMARFSA-N 0 0 575.728 3.091 1 0 KGAFRN COc1ccc([C@@](Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(C)cc2)c2ccc(C(N)=O)cc2)cc1 ZINC000169319214 562856219 /nfs/dbraw/zinc/85/62/19/562856219.db2.gz XSPSKFLEVKUBMD-RDWHIKKYSA-N 0 0 631.640 3.114 1 0 KGAFRN COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccs1 ZINC000169319383 562856238 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ZINC000169348754 562862362 /nfs/dbraw/zinc/86/23/62/562862362.db2.gz CNDFZFNVVGFVSZ-HFZDXXHNSA-N 0 0 535.663 3.039 1 0 KGAFRN COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nn1 ZINC000169348806 562862395 /nfs/dbraw/zinc/86/23/95/562862395.db2.gz VNYKIMCXTZXANC-OAQYLSRUSA-N 0 0 663.553 3.256 1 0 KGAFRN CC(C)C[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(N)=O)C(C)C ZINC000169348897 581097914 /nfs/dbraw/zinc/09/79/14/581097914.db2.gz VOSUPDOPDSAAPZ-PVBXUAPSSA-N 0 0 582.742 3.068 1 0 KGAFRN CC(C)C[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(N)=O)C(C)C ZINC000169348900 581097961 /nfs/dbraw/zinc/09/79/61/581097961.db2.gz VOSUPDOPDSAAPZ-HLNBIENKSA-N 0 0 582.742 3.068 1 0 KGAFRN CC(C)C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(N)=O)C(C)C ZINC000169348901 562862396 /nfs/dbraw/zinc/86/23/96/562862396.db2.gz VOSUPDOPDSAAPZ-HMCFYJSVSA-N 0 0 582.742 3.068 1 0 KGAFRN CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(N5CC[C@@H](O)C5=O)c(C)n4)cc3Cl)CC2)nc1 ZINC000169348904 562862386 /nfs/dbraw/zinc/86/23/86/562862386.db2.gz GLOCCHVKBONONH-JOCHJYFZSA-N 0 0 539.036 3.082 1 0 KGAFRN CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(N5CC[C@H](O)C5=O)c(C)n4)cc3Cl)CC2)nc1 ZINC000169348905 562862385 /nfs/dbraw/zinc/86/23/85/562862385.db2.gz GLOCCHVKBONONH-QFIPXVFZSA-N 0 0 539.036 3.082 1 0 KGAFRN Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1 ZINC000169348921 562862391 /nfs/dbraw/zinc/86/23/91/562862391.db2.gz XMCAETDASGAZSZ-WXVAWEFUSA-N 0 0 547.674 3.181 1 0 KGAFRN CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@@H]3[C@@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]1OC[C@]13OC(C)=O ZINC000169352024 562863058 /nfs/dbraw/zinc/86/30/58/562863058.db2.gz OFWACGBQPJTWDP-OFKHCJIDSA-N 0 0 823.889 3.368 1 0 KGAFRN 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ZINC000169694653 562865448 /nfs/dbraw/zinc/86/54/48/562865448.db2.gz GKCIDSIFAMSUJW-LBPRGKRZSA-N 0 0 503.560 3.078 1 0 KGAFRN COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2F)n1 ZINC000169694654 562865546 /nfs/dbraw/zinc/86/55/46/562865546.db2.gz HFOSTMUUQSEZEJ-NSHDSACASA-N 0 0 521.550 3.217 1 0 KGAFRN COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(C)(=O)=O)c2F)n1 ZINC000169694689 562865601 /nfs/dbraw/zinc/86/56/01/562865601.db2.gz OMFUVCBTRDTPKX-ZDUSSCGKSA-N 0 0 519.603 3.498 1 0 KGAFRN CCC(CC)[C@@H]1C(C(=O)c2ccc(C(=O)NCCO)cc2)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694819 562865623 /nfs/dbraw/zinc/86/56/23/562865623.db2.gz FRUGYWQPFGZXNP-BJKOFHAPSA-N 0 0 503.555 3.283 1 0 KGAFRN CCC(CC)[C@H]1C(C(=O)c2ccc(C(=O)NCCO)cc2)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694820 562865595 /nfs/dbraw/zinc/86/55/95/562865595.db2.gz FRUGYWQPFGZXNP-ZEQRLZLVSA-N 0 0 503.555 3.283 1 0 KGAFRN CCC(CC)[C@@H]1C(C(=O)c2ccc(C(=O)NCCO)cc2)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694821 562865583 /nfs/dbraw/zinc/86/55/83/562865583.db2.gz FRUGYWQPFGZXNP-DNQXCXABSA-N 0 0 503.555 3.283 1 0 KGAFRN CCC(CC)[C@H]1C(C(=O)c2ccc(C(=O)NCCO)cc2)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694822 562865676 /nfs/dbraw/zinc/86/56/76/562865676.db2.gz FRUGYWQPFGZXNP-RPWUZVMVSA-N 0 0 503.555 3.283 1 0 KGAFRN Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3OCC3OCCO3)cc2)no1 ZINC000169696417 562866045 /nfs/dbraw/zinc/86/60/45/562866045.db2.gz BQPKHWXTNSWBQZ-PKTZIBPZSA-N 0 0 505.527 3.295 1 0 KGAFRN Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3OCC3OCCO3)cc2)no1 ZINC000169696418 562866077 /nfs/dbraw/zinc/86/60/77/562866077.db2.gz BQPKHWXTNSWBQZ-GOTSBHOMSA-N 0 0 505.527 3.295 1 0 KGAFRN Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@H]3c3ccccc3OCC3OCCO3)cc2)no1 ZINC000169696419 562866071 /nfs/dbraw/zinc/86/60/71/562866071.db2.gz BQPKHWXTNSWBQZ-DHIUTWEWSA-N 0 0 505.527 3.295 1 0 KGAFRN Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@H]3c3ccccc3OCC3OCCO3)cc2)no1 ZINC000169696420 562866087 /nfs/dbraw/zinc/86/60/87/562866087.db2.gz BQPKHWXTNSWBQZ-XZOQPEGZSA-N 0 0 505.527 3.295 1 0 KGAFRN COCCOc1ncccc1[C@@H]1C(C(=O)C2CCCC2)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696497 562866121 /nfs/dbraw/zinc/86/61/21/562866121.db2.gz ILHBUXWHWVJBHQ-FCHUYYIVSA-N 0 0 504.543 3.498 1 0 KGAFRN COCCOc1ncccc1[C@H]1C(C(=O)C2CCCC2)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696498 562866137 /nfs/dbraw/zinc/86/61/37/562866137.db2.gz ILHBUXWHWVJBHQ-VXKWHMMOSA-N 0 0 504.543 3.498 1 0 KGAFRN COCCOc1ncccc1[C@@H]1C(C(=O)C2CCCC2)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696499 562866117 /nfs/dbraw/zinc/86/61/17/562866117.db2.gz ILHBUXWHWVJBHQ-FGZHOGPDSA-N 0 0 504.543 3.498 1 0 KGAFRN COCCOc1ncccc1[C@H]1C(C(=O)C2CCCC2)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696500 562866135 /nfs/dbraw/zinc/86/61/35/562866135.db2.gz ILHBUXWHWVJBHQ-YADHBBJMSA-N 0 0 504.543 3.498 1 0 KGAFRN O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1)[C@@H](CO)c1ccccc1 ZINC000169697676 562866557 /nfs/dbraw/zinc/86/65/57/562866557.db2.gz VVBIAVOXBJFRGV-PMACEKPBSA-N 0 0 584.749 3.337 1 0 KGAFRN O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CO)c3ccccc3)s2)s1)[C@@H](CO)c1ccccc1 ZINC000169697677 562866549 /nfs/dbraw/zinc/86/65/49/562866549.db2.gz VVBIAVOXBJFRGV-BGYRXZFFSA-N 0 0 584.749 3.337 1 0 KGAFRN O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CO)c3ccccc3)s2)s1)[C@H](CO)c1ccccc1 ZINC000169697678 562866541 /nfs/dbraw/zinc/86/65/41/562866541.db2.gz VVBIAVOXBJFRGV-WOJBJXKFSA-N 0 0 584.749 3.337 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1)[C@@H](CO)c1ccccc1 ZINC000169697701 562866548 /nfs/dbraw/zinc/86/65/48/562866548.db2.gz SCUVTVHPGZQTCC-PMACEKPBSA-N 0 0 552.682 3.384 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](CO)c3ccccc3)s2)s1)[C@@H](CO)c1ccccc1 ZINC000169697702 562866554 /nfs/dbraw/zinc/86/65/54/562866554.db2.gz SCUVTVHPGZQTCC-BGYRXZFFSA-N 0 0 552.682 3.384 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](CO)c3ccccc3)s2)s1)[C@H](CO)c1ccccc1 ZINC000169697703 562866567 /nfs/dbraw/zinc/86/65/67/562866567.db2.gz SCUVTVHPGZQTCC-WOJBJXKFSA-N 0 0 552.682 3.384 1 0 KGAFRN O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3COc4ccccc4O3)s2)s1)[C@@H]1COc2ccccc2O1 ZINC000169697716 562866577 /nfs/dbraw/zinc/86/65/77/562866577.db2.gz POOBMCCSSJOLFL-PMACEKPBSA-N 0 0 612.715 3.465 1 0 KGAFRN O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3COc4ccccc4O3)s2)s1)[C@H]1COc2ccccc2O1 ZINC000169697717 562866588 /nfs/dbraw/zinc/86/65/88/562866588.db2.gz POOBMCCSSJOLFL-BGYRXZFFSA-N 0 0 612.715 3.465 1 0 KGAFRN O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H]3COc4ccccc4O3)s2)s1)[C@H]1COc2ccccc2O1 ZINC000169697718 562866594 /nfs/dbraw/zinc/86/65/94/562866594.db2.gz POOBMCCSSJOLFL-WOJBJXKFSA-N 0 0 612.715 3.465 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](O)Cc3ccccc3)s2)s1)[C@@H](O)Cc1ccccc1 ZINC000169697764 562866613 /nfs/dbraw/zinc/86/66/13/562866613.db2.gz ZKZYTFIPAKLAES-PMACEKPBSA-N 0 0 552.682 3.039 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](O)Cc3ccccc3)s2)s1)[C@H](O)Cc1ccccc1 ZINC000169697765 562866614 /nfs/dbraw/zinc/86/66/14/562866614.db2.gz ZKZYTFIPAKLAES-BGYRXZFFSA-N 0 0 552.682 3.039 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](O)Cc3ccccc3)s2)s1)[C@H](O)Cc1ccccc1 ZINC000169697766 562866627 /nfs/dbraw/zinc/86/66/27/562866627.db2.gz ZKZYTFIPAKLAES-WOJBJXKFSA-N 0 0 552.682 3.039 1 0 KGAFRN O=C(Cc1ccco1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccco3)s2)s1 ZINC000169697792 562866603 /nfs/dbraw/zinc/86/66/03/562866603.db2.gz GONZRCPYUTXSBH-UHFFFAOYSA-N 0 0 504.619 3.456 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)s1)[C@@H](O)c1ccccc1 ZINC000169697809 562866645 /nfs/dbraw/zinc/86/66/45/562866645.db2.gz NQTDSXJWWJFUJP-PMACEKPBSA-N 0 0 524.628 3.299 1 0 KGAFRN O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)s1)[C@@H](O)c1ccccc1 ZINC000169697810 562866646 /nfs/dbraw/zinc/86/66/46/562866646.db2.gz ULISWMYWMAVCAG-PMACEKPBSA-N 0 0 556.695 3.252 1 0 KGAFRN Nc1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cccc(N)c4)s3)s2)c1 ZINC000169697821 562866648 /nfs/dbraw/zinc/86/66/48/562866648.db2.gz WIBMLAIMOBXFMN-UHFFFAOYSA-N 0 0 554.727 3.435 1 0 KGAFRN O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C3Oc4ccccc4O3)s2)s1)C1Oc2ccccc2O1 ZINC000169697903 562866707 /nfs/dbraw/zinc/86/67/07/562866707.db2.gz HXDQGZGEOWNNSI-UHFFFAOYSA-N 0 0 584.661 3.380 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)C3Oc4ccccc4O3)s2)s1)C1Oc2ccccc2O1 ZINC000169697907 562866697 /nfs/dbraw/zinc/86/66/97/562866697.db2.gz IVWHKWXOYUGDHH-UHFFFAOYSA-N 0 0 552.594 3.427 1 0 KGAFRN CS(=O)(=O)c1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cccc(S(C)(=O)=O)c4)s3)s2)c1 ZINC000169697919 562866705 /nfs/dbraw/zinc/86/67/05/562866705.db2.gz AMHUCHSFHGYHGE-UHFFFAOYSA-N 0 0 680.881 3.077 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)s1)[C@H](O)c1ccccc1 ZINC000169697945 562866751 /nfs/dbraw/zinc/86/67/51/562866751.db2.gz NQTDSXJWWJFUJP-BGYRXZFFSA-N 0 0 524.628 3.299 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](O)c3ccccc3)s2)s1)[C@H](O)c1ccccc1 ZINC000169697946 562866735 /nfs/dbraw/zinc/86/67/35/562866735.db2.gz NQTDSXJWWJFUJP-WOJBJXKFSA-N 0 0 524.628 3.299 1 0 KGAFRN O=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3CO)s2)s1)c1ccccc1CO ZINC000169697961 562866727 /nfs/dbraw/zinc/86/67/27/562866727.db2.gz SRMKZRLDTVVSOD-UHFFFAOYSA-N 0 0 556.695 3.397 1 0 KGAFRN O=C(Cc1ccccc1CO)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3CO)s2)s1 ZINC000169697962 562866731 /nfs/dbraw/zinc/86/67/31/562866731.db2.gz OFAQTNHIUZIPKK-UHFFFAOYSA-N 0 0 584.749 3.255 1 0 KGAFRN CS(=O)(=O)c1ccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4ccc(S(C)(=O)=O)cc4)s3)s2)cc1 ZINC000169697963 562866767 /nfs/dbraw/zinc/86/67/67/562866767.db2.gz ILIYWQKCKHJZHN-UHFFFAOYSA-N 0 0 680.881 3.077 1 0 KGAFRN O=C(Cc1ccccc1CO)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3CO)s2)s1 ZINC000169698006 562866829 /nfs/dbraw/zinc/86/68/29/562866829.db2.gz UYKUUUNPZIYFEI-UHFFFAOYSA-N 0 0 552.682 3.302 1 0 KGAFRN N=C(CCCCc1nnc(NC(=O)Cc2cccc(OCCO)c2)s1)SC(=N)NC(=O)Cc1cccc(OCCO)c1 ZINC000169698050 562866873 /nfs/dbraw/zinc/86/68/73/562866873.db2.gz TWWOUNYTWFQEGN-UHFFFAOYSA-N 0 0 614.750 3.178 1 0 KGAFRN O=C(Cc1cccc(OCCO)c1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3cccc(OCCO)c3)s2)s1 ZINC000169698051 562866845 /nfs/dbraw/zinc/86/68/45/562866845.db2.gz XRHASVLEPVYIMN-UHFFFAOYSA-N 0 0 644.801 3.013 1 0 KGAFRN N=C(CCSCC(=N)SC(=N)NC(=O)[C@@H](CO)c1ccccc1)SC(=N)NC(=O)[C@@H](CO)c1ccccc1 ZINC000169698054 562866850 /nfs/dbraw/zinc/86/68/50/562866850.db2.gz XPPRJYUINCGVHM-OALUTQOASA-N 0 0 574.754 3.185 1 0 KGAFRN N=C(CCSCC(=N)SC(=N)NC(=O)[C@@H](O)c1ccccc1)SC(=N)NC(=O)[C@@H](O)c1ccccc1 ZINC000169698057 562866862 /nfs/dbraw/zinc/86/68/62/562866862.db2.gz IOTMKOYLHQWJHO-OALUTQOASA-N 0 0 546.700 3.100 1 0 KGAFRN COc1ccccc1[C@H](CO)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CO)c3ccccc3OC)s2)s1 ZINC000169698059 562866849 /nfs/dbraw/zinc/86/68/49/562866849.db2.gz ORLRLLGOCDWHGW-BGYRXZFFSA-N 0 0 644.801 3.354 1 0 KGAFRN COc1ccccc1[C@H](CO)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3OC)s2)s1 ZINC000169698060 562866861 /nfs/dbraw/zinc/86/68/61/562866861.db2.gz ORLRLLGOCDWHGW-PMACEKPBSA-N 0 0 644.801 3.354 1 0 KGAFRN COc1ccccc1[C@@H](CO)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CO)c3ccccc3OC)s2)s1 ZINC000169698061 562866856 /nfs/dbraw/zinc/86/68/56/562866856.db2.gz ORLRLLGOCDWHGW-WOJBJXKFSA-N 0 0 644.801 3.354 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](OCCO)c3ccccc3)s2)s1)[C@@H](OCCO)c1ccccc1 ZINC000169698074 562866897 /nfs/dbraw/zinc/86/68/97/562866897.db2.gz ZXPKAJJQNXWMLP-ZEQRLZLVSA-N 0 0 612.734 3.332 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](OCCO)c3ccccc3)s2)s1)[C@H](OCCO)c1ccccc1 ZINC000169698075 562866895 /nfs/dbraw/zinc/86/68/95/562866895.db2.gz ZXPKAJJQNXWMLP-PSWAGMNNSA-N 0 0 612.734 3.332 1 0 KGAFRN O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](OCCO)c3ccccc3)s2)s1)[C@H](OCCO)c1ccccc1 ZINC000169698076 562866889 /nfs/dbraw/zinc/86/68/89/562866889.db2.gz ZXPKAJJQNXWMLP-DNQXCXABSA-N 0 0 612.734 3.332 1 0 KGAFRN COc1cccc([C@H](CO)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698081 562866892 /nfs/dbraw/zinc/86/68/92/562866892.db2.gz FVHGXSLDESAQHA-SZPZYZBQSA-N 0 0 612.734 3.401 1 0 KGAFRN COc1cccc([C@H](CO)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698082 562866904 /nfs/dbraw/zinc/86/69/04/562866904.db2.gz FVHGXSLDESAQHA-VXKWHMMOSA-N 0 0 612.734 3.401 1 0 KGAFRN COc1cccc([C@@H](CO)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698084 562866907 /nfs/dbraw/zinc/86/69/07/562866907.db2.gz FVHGXSLDESAQHA-FGZHOGPDSA-N 0 0 612.734 3.401 1 0 KGAFRN COc1cccc([C@H](CO)C(=O)Nc2nnc(CSCCc3nnc(NC(=O)[C@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698086 562866906 /nfs/dbraw/zinc/86/69/06/562866906.db2.gz ZBXKIKIGRPHFBH-RTWAWAEBSA-N 0 0 630.774 3.312 1 0 KGAFRN COc1cccc([C@H](CO)C(=O)Nc2nnc(CCSCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698088 562866905 /nfs/dbraw/zinc/86/69/05/562866905.db2.gz ZBXKIKIGRPHFBH-SFTDATJTSA-N 0 0 630.774 3.312 1 0 KGAFRN COc1cccc([C@@H](CO)C(=O)Nc2nnc(CCSCc3nnc(NC(=O)[C@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698090 562866883 /nfs/dbraw/zinc/86/68/83/562866883.db2.gz ZBXKIKIGRPHFBH-NHCUHLMSSA-N 0 0 630.774 3.312 1 0 KGAFRN COc1cccc([C@H](CO)C(=O)Nc2nnc(CCSCc3nnc(NC(=O)[C@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698091 562866890 /nfs/dbraw/zinc/86/68/90/562866890.db2.gz ZBXKIKIGRPHFBH-LEWJYISDSA-N 0 0 630.774 3.312 1 0 KGAFRN O=C(Cc1ccccn1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccn3)s2)s1 ZINC000169698191 562867005 /nfs/dbraw/zinc/86/70/05/562867005.db2.gz FVBRHPDKVDHJTJ-UHFFFAOYSA-N 0 0 526.673 3.060 1 0 KGAFRN COc1ccc([C@@H](O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@@H](O)c4ccc(OC)cc4)s3)s2)cc1 ZINC000169698210 562867000 /nfs/dbraw/zinc/86/70/00/562867000.db2.gz TWANTEBAEHCOGA-SZPZYZBQSA-N 0 0 584.680 3.316 1 0 KGAFRN COc1ccc([C@H](O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@@H](O)c4ccc(OC)cc4)s3)s2)cc1 ZINC000169698211 562867009 /nfs/dbraw/zinc/86/70/09/562867009.db2.gz TWANTEBAEHCOGA-VXKWHMMOSA-N 0 0 584.680 3.316 1 0 KGAFRN COc1ccc([C@@H](O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](O)c4ccc(OC)cc4)s3)s2)cc1 ZINC000169698212 562867004 /nfs/dbraw/zinc/86/70/04/562867004.db2.gz TWANTEBAEHCOGA-FGZHOGPDSA-N 0 0 584.680 3.316 1 0 KGAFRN Nc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(N)c4)s3)s2)c1 ZINC000169698220 562867011 /nfs/dbraw/zinc/86/70/11/562867011.db2.gz UJZPMMLDTXZDLZ-UHFFFAOYSA-N 0 0 522.660 3.482 1 0 KGAFRN O=C(Cc1ccncc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccncc3)s2)s1 ZINC000169698254 562867096 /nfs/dbraw/zinc/86/70/96/562867096.db2.gz FXUWAEBDXICCID-UHFFFAOYSA-N 0 0 526.673 3.060 1 0 KGAFRN O=C(Cc1ccc(CNC(=O)CN2CCOCC2)cc1)Nc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1 ZINC000169698346 562867165 /nfs/dbraw/zinc/86/71/65/562867165.db2.gz LHBNSVMTFYHEPI-UHFFFAOYSA-N 0 0 642.786 3.204 1 0 KGAFRN CS(=O)(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1 ZINC000169698362 562867197 /nfs/dbraw/zinc/86/71/97/562867197.db2.gz YHPLKZYZYCCCIQ-UHFFFAOYSA-N 0 0 593.735 3.305 1 0 KGAFRN CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C(C)(CO)CO)nn3)s2)c1 ZINC000169698444 562867249 /nfs/dbraw/zinc/86/72/49/562867249.db2.gz SKAQLLXIRQGQKF-UHFFFAOYSA-N 0 0 613.741 3.029 1 0 KGAFRN 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3.152 3 0 KGAFRN CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@H](CO)NC(=O)OC(C)(C)C)nn1 ZINC000017307003 561754580 /nfs/dbraw/zinc/75/45/80/561754580.db2.gz BCHGNZNUZGBKMZ-VXKWHMMOSA-N 0 0 625.768 3.152 3 0 KGAFRN CC(C)(C)OC(=O)N[C@@H](CO)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000017307029 561754664 /nfs/dbraw/zinc/75/46/64/561754664.db2.gz ITIQUWFXCSQJDT-ZEQRLZLVSA-N 0 0 583.690 3.181 3 0 KGAFRN CC(C)(C)OC(=O)N[C@H](CO)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000017307033 561754714 /nfs/dbraw/zinc/75/47/14/561754714.db2.gz ITIQUWFXCSQJDT-RPWUZVMVSA-N 0 0 583.690 3.181 3 0 KGAFRN NC(=O)[C@H]1C[C@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1 ZINC000017307140 561754696 /nfs/dbraw/zinc/75/46/96/561754696.db2.gz SPTUTNRVPUVGLS-GUXZUNJZSA-N 0 0 579.657 3.075 3 0 KGAFRN NC(=O)[C@H]1C[C@@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1 ZINC000017307145 561754677 /nfs/dbraw/zinc/75/46/77/561754677.db2.gz SPTUTNRVPUVGLS-UHRJZISRSA-N 0 0 579.657 3.075 3 0 KGAFRN NC(=O)[C@@H]1C[C@]2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)[C@@H]1CCC(=O)N1 ZINC000017307248 561754875 /nfs/dbraw/zinc/75/48/75/561754875.db2.gz YDACFVYEZALAMI-KZUOFUCBSA-N 0 0 579.657 3.075 3 0 KGAFRN NC(=O)[C@@H]1C[C@@]2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)[C@@H]1CCC(=O)N1 ZINC000017307253 561754906 /nfs/dbraw/zinc/75/49/06/561754906.db2.gz YDACFVYEZALAMI-QUSZHGRCSA-N 0 0 579.657 3.075 3 0 KGAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000017544597 561755373 /nfs/dbraw/zinc/75/53/73/561755373.db2.gz BFTIHRYROOTFRD-GKFGHWCMSA-N 0 0 585.638 3.475 3 0 KGAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1 ZINC000017544600 561755409 /nfs/dbraw/zinc/75/54/09/561755409.db2.gz LVTTXHKIFMXRTE-XHTHIGMCSA-N 0 0 559.619 3.145 3 0 KGAFRN 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UBFPHUSCZHEFNG-SANMLTNESA-N 0 0 537.620 3.457 3 0 KGAFRN CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000017544899 561755628 /nfs/dbraw/zinc/75/56/28/561755628.db2.gz KRMRIMQCTIJBRC-FQEVSTJZSA-N 0 0 541.649 3.222 3 0 KGAFRN CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1 ZINC000017544913 561755606 /nfs/dbraw/zinc/75/56/06/561755606.db2.gz ISHUWUUSXWVXDS-NRFANRHFSA-N 0 0 541.649 3.427 3 0 KGAFRN CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C ZINC000017544916 561755646 /nfs/dbraw/zinc/75/56/46/561755646.db2.gz OIXQZJIWRONQKB-IBGZPJMESA-N 0 0 608.737 3.238 3 0 KGAFRN C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C ZINC000017544971 561755775 /nfs/dbraw/zinc/75/57/75/561755775.db2.gz DRTIOHBSDMHXQC-IRXDYDNUSA-N 0 0 567.684 3.005 3 0 KGAFRN CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C ZINC000017545513 561755746 /nfs/dbraw/zinc/75/57/46/561755746.db2.gz CYNVLFGDEQQUPE-LDWWEUSWSA-N 0 0 546.580 3.196 3 0 KGAFRN CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1 ZINC000017546298 561756347 /nfs/dbraw/zinc/75/63/47/561756347.db2.gz BDOYXDAAMLHNJB-UHFFFAOYSA-N 0 0 591.664 3.028 3 0 KGAFRN NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(C=CC(=O)OCC(=O)c3ccc(Br)cc3)cc2)c1 ZINC000017576825 561756376 /nfs/dbraw/zinc/75/63/76/561756376.db2.gz ASFJFIVSWUSVGV-AWNIVKPZSA-N 0 0 579.450 3.337 3 0 KGAFRN Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000017594834 561756734 /nfs/dbraw/zinc/75/67/34/561756734.db2.gz AFSVCMXVITVTEV-HSZRJFAPSA-N 0 0 535.626 3.304 3 0 KGAFRN Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000017594836 561756726 /nfs/dbraw/zinc/75/67/26/561756726.db2.gz AFSVCMXVITVTEV-QHCPKHFHSA-N 0 0 535.626 3.304 3 0 KGAFRN COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1oc(C)c2c1c(=O)[nH]nc2C ZINC000024635216 561762365 /nfs/dbraw/zinc/76/23/65/561762365.db2.gz LOTXYIHNXPXFKM-GFCCVEGCSA-N 0 0 516.555 3.381 3 0 KGAFRN COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1oc(C)c2c1c(=O)[nH]nc2C ZINC000024635225 561762325 /nfs/dbraw/zinc/76/23/25/561762325.db2.gz LOTXYIHNXPXFKM-LBPRGKRZSA-N 0 0 516.555 3.381 3 0 KGAFRN COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000033363654 562037226 /nfs/dbraw/zinc/03/72/26/562037226.db2.gz VSYLEWHMPUWFLA-WYGIABMMSA-N 0 0 503.574 3.432 3 0 KGAFRN CCOC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C ZINC000036382882 562060011 /nfs/dbraw/zinc/06/00/11/562060011.db2.gz QIXRUPAPEGXBCS-YKSBVNFPSA-N 0 0 520.648 3.393 3 0 KGAFRN CCOC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C ZINC000036383092 562060023 /nfs/dbraw/zinc/06/00/23/562060023.db2.gz SVSCFQHRGARECX-MJGOQNOKSA-N 0 0 500.614 3.120 3 0 KGAFRN O=C(NCc1ccccc1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCCN1CCOCC1 ZINC000036383744 562060047 /nfs/dbraw/zinc/06/00/47/562060047.db2.gz BRIMTFFLMPTKAT-UHFFFAOYSA-N 0 0 512.607 3.488 3 0 KGAFRN CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O ZINC000036386437 562060064 /nfs/dbraw/zinc/06/00/64/562060064.db2.gz DAOYLIWJZNBTLZ-CBUXHAPBSA-N 0 0 508.571 3.314 3 0 KGAFRN Cc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](C)O)nn1 ZINC000036386756 562060141 /nfs/dbraw/zinc/06/01/41/562060141.db2.gz ADFRXPPPZCFXQP-VWNXMTODSA-N 0 0 536.718 3.215 3 0 KGAFRN CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000036388167 562060329 /nfs/dbraw/zinc/06/03/29/562060329.db2.gz BAXATPPGENCTFE-UHFFFAOYSA-N 0 0 518.618 3.327 3 0 KGAFRN CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C ZINC000036389016 562060455 /nfs/dbraw/zinc/06/04/55/562060455.db2.gz FUEJKXRXWJISMK-LLHPUKMZSA-N 0 0 513.388 3.321 3 0 KGAFRN COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCN1CCOCC1 ZINC000036389394 562060453 /nfs/dbraw/zinc/06/04/53/562060453.db2.gz ACKRXOBHVOHAOU-WIOPSUGQSA-N 0 0 505.615 3.471 3 0 KGAFRN COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCN1CCOCC1 ZINC000036389405 562060609 /nfs/dbraw/zinc/06/06/09/562060609.db2.gz JUUNJBDCLARPRO-JYFHCDHNSA-N 0 0 505.615 3.471 3 0 KGAFRN CC(C)(C)OC(=O)N1CCN(C(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1 ZINC000038139175 562062498 /nfs/dbraw/zinc/06/24/98/562062498.db2.gz PJCKMUJKNBXNON-QHCPKHFHSA-N 0 0 561.639 3.187 3 0 KGAFRN C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1 ZINC000038139182 562062499 /nfs/dbraw/zinc/06/24/99/562062499.db2.gz XSTWBIYGJKZZCX-FPOVZHCZSA-N 0 0 601.701 3.407 3 0 KGAFRN CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C ZINC000038139184 562062509 /nfs/dbraw/zinc/06/25/09/562062509.db2.gz XHAAJLGTTUMZCL-FQEVSTJZSA-N 0 0 587.674 3.018 3 0 KGAFRN 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/nfs/dbraw/zinc/70/32/53/562703253.db2.gz ZITXSJDCJMRQIF-TYILLQQXSA-N 0 0 509.376 3.367 3 0 KGAFRN COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(Br)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000061921753 562703241 /nfs/dbraw/zinc/70/32/41/562703241.db2.gz RKFSXKIPRKFXIH-AVYPCKFXSA-N 0 0 521.412 3.237 3 0 KGAFRN COc1ccccc1NC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000061921754 562703267 /nfs/dbraw/zinc/70/32/67/562703267.db2.gz VHCWNMHMOJODGV-STXHMFSFSA-N 0 0 521.412 3.237 3 0 KGAFRN COc1cccc(NC(=O)N(C)C[C@@H]2Oc3ncc(Br)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000061921759 562703240 /nfs/dbraw/zinc/70/32/40/562703240.db2.gz APFYDMBCHFPMJM-SIFCLUCFSA-N 0 0 521.412 3.237 3 0 KGAFRN COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061921760 562703252 /nfs/dbraw/zinc/70/32/52/562703252.db2.gz VHCWNMHMOJODGV-MDOVXXIYSA-N 0 0 521.412 3.237 3 0 KGAFRN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2F)Oc2ncc(Br)cc2C1=O ZINC000061921764 562703274 /nfs/dbraw/zinc/70/32/74/562703274.db2.gz FEPFVQGWSVEBSO-IQUTYRLHSA-N 0 0 509.376 3.367 3 0 KGAFRN COc1cccc(NC(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000061922034 562703306 /nfs/dbraw/zinc/70/33/06/562703306.db2.gz APFYDMBCHFPMJM-STXHMFSFSA-N 0 0 521.412 3.237 3 0 KGAFRN COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2 ZINC000061922206 562703288 /nfs/dbraw/zinc/70/32/88/562703288.db2.gz DLWWRBINVHEARI-WYEJZRMESA-N 0 0 504.587 3.145 3 0 KGAFRN Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000061922563 562703347 /nfs/dbraw/zinc/70/33/47/562703347.db2.gz HHBQEZHNSWTNJC-LZCXECNNSA-N 0 0 510.660 3.353 3 0 KGAFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000061922565 562703350 /nfs/dbraw/zinc/70/33/50/562703350.db2.gz AETIMQSMVRGFDE-DFIYOIEZSA-N 0 0 530.691 3.491 3 0 KGAFRN COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000061922567 562703338 /nfs/dbraw/zinc/70/33/38/562703338.db2.gz MEAWCKNWCJEHCM-UNVFRBQDSA-N 0 0 526.659 3.053 3 0 KGAFRN O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000061922812 562703393 /nfs/dbraw/zinc/70/33/93/562703393.db2.gz SGAJFFANPLXWDT-JFXHBBLLSA-N 0 0 518.607 3.460 3 0 KGAFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000061922852 562703407 /nfs/dbraw/zinc/70/34/07/562703407.db2.gz WFOXSFCEMNKJBZ-GLDPYIMESA-N 0 0 513.660 3.095 3 0 KGAFRN Cc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000061923134 562703427 /nfs/dbraw/zinc/70/34/27/562703427.db2.gz OKBCXQJLCMYJOC-OAQYLSRUSA-N 0 0 519.627 3.458 3 0 KGAFRN Cc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000061923135 562703439 /nfs/dbraw/zinc/70/34/39/562703439.db2.gz OKBCXQJLCMYJOC-NRFANRHFSA-N 0 0 519.627 3.458 3 0 KGAFRN C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000061923259 562703426 /nfs/dbraw/zinc/70/34/26/562703426.db2.gz ZNDVDSLFWZYCNH-HXUWFJFHSA-N 0 0 505.600 3.149 3 0 KGAFRN C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000061923262 562703441 /nfs/dbraw/zinc/70/34/41/562703441.db2.gz ZNDVDSLFWZYCNH-FQEVSTJZSA-N 0 0 505.600 3.149 3 0 KGAFRN C[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000061923266 562703470 /nfs/dbraw/zinc/70/34/70/562703470.db2.gz SKLCZNMSEXAHIR-OAQYLSRUSA-N 0 0 522.675 3.483 3 0 KGAFRN C[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000061923267 562703448 /nfs/dbraw/zinc/70/34/48/562703448.db2.gz SKLCZNMSEXAHIR-NRFANRHFSA-N 0 0 522.675 3.483 3 0 KGAFRN C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000061923272 562703454 /nfs/dbraw/zinc/70/34/54/562703454.db2.gz KMOONWZPPCYZCL-LJQANCHMSA-N 0 0 523.590 3.288 3 0 KGAFRN C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000061923274 562703462 /nfs/dbraw/zinc/70/34/62/562703462.db2.gz KMOONWZPPCYZCL-IBGZPJMESA-N 0 0 523.590 3.288 3 0 KGAFRN CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@H](CC(=O)NCCN2CCOCC2)C1 ZINC000061923520 562703502 /nfs/dbraw/zinc/70/35/02/562703502.db2.gz ZRSVXDHBBJZVIY-DEOSSOPVSA-N 0 0 526.722 3.314 3 0 KGAFRN CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@@H](CC(=O)NCCN2CCOCC2)C1 ZINC000061923521 562703516 /nfs/dbraw/zinc/70/35/16/562703516.db2.gz ZRSVXDHBBJZVIY-XMMPIXPASA-N 0 0 526.722 3.314 3 0 KGAFRN Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000061925862 562703582 /nfs/dbraw/zinc/70/35/82/562703582.db2.gz HMJRQDXZINNPCH-UHFFFAOYSA-N 0 0 513.563 3.466 3 0 KGAFRN CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C=O)Cc1ccc(OC)cc1 ZINC000061926456 562703606 /nfs/dbraw/zinc/70/36/06/562703606.db2.gz CZALRCABMGXKSM-UHFFFAOYSA-N 0 0 515.570 3.260 3 0 KGAFRN CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(C)C(=O)c1ccncc1 ZINC000061927002 562703659 /nfs/dbraw/zinc/70/36/59/562703659.db2.gz ZNBVLZLOTNEQGL-UHFFFAOYSA-N 0 0 500.559 3.288 3 0 KGAFRN OC[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@H](n2cnc3c2ncnc3N2CCN(c3ccccc3)CC2)O1 ZINC000061928857 562703654 /nfs/dbraw/zinc/70/36/54/562703654.db2.gz OMMJBULLAIHMIA-BJKOFHAPSA-N 0 0 520.037 3.198 3 0 KGAFRN O=C(Cc1ccc(NC(=O)C2CCN(C(=O)C3CCC3)CC2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1 ZINC000061942872 562703756 /nfs/dbraw/zinc/70/37/56/562703756.db2.gz WCTFBIGZQUDKGG-UHFFFAOYSA-N 0 0 532.641 3.317 3 0 KGAFRN O=C(Cc1cccc(NC(=O)C2CCN(C(=O)C3CCC3)CC2)c1)Nc1cccc(C(=O)N2CCOCC2)c1 ZINC000061942875 562703733 /nfs/dbraw/zinc/70/37/33/562703733.db2.gz PDAHZIQGKPOCLR-UHFFFAOYSA-N 0 0 532.641 3.317 3 0 KGAFRN O=C(Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)C3CCC3)C2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1 ZINC000061942910 562703751 /nfs/dbraw/zinc/70/37/51/562703751.db2.gz FLCKCEIZVDBINY-XMMPIXPASA-N 0 0 532.641 3.317 3 0 KGAFRN O=C(Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C3CCC3)C2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1 ZINC000061942914 562703742 /nfs/dbraw/zinc/70/37/42/562703742.db2.gz FLCKCEIZVDBINY-DEOSSOPVSA-N 0 0 532.641 3.317 3 0 KGAFRN O=C(Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)C3CCC3)C2)c1)Nc1ccc(C(=O)N2CCOCC2)cc1 ZINC000061942916 562703744 /nfs/dbraw/zinc/70/37/44/562703744.db2.gz HWUWHHIEPXCMAB-XMMPIXPASA-N 0 0 532.641 3.317 3 0 KGAFRN O=C(Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)C3CCC3)C2)c1)Nc1ccc(C(=O)N2CCOCC2)cc1 ZINC000061942918 562703741 /nfs/dbraw/zinc/70/37/41/562703741.db2.gz HWUWHHIEPXCMAB-DEOSSOPVSA-N 0 0 532.641 3.317 3 0 KGAFRN O=C(Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)C3CCC3)C2)c1)Nc1cccc(C(=O)N2CCOCC2)c1 ZINC000061942920 562703752 /nfs/dbraw/zinc/70/37/52/562703752.db2.gz KKTWLYHIHWUTDX-XMMPIXPASA-N 0 0 532.641 3.317 3 0 KGAFRN O=C(Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)C3CCC3)C2)c1)Nc1cccc(C(=O)N2CCOCC2)c1 ZINC000061942923 562703747 /nfs/dbraw/zinc/70/37/47/562703747.db2.gz KKTWLYHIHWUTDX-DEOSSOPVSA-N 0 0 532.641 3.317 3 0 KGAFRN COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC3CC3)N21 ZINC000061944566 562703797 /nfs/dbraw/zinc/70/37/97/562703797.db2.gz XGOIJLPRBZNCGA-JTNFPWQOSA-N 0 0 503.624 3.139 3 0 KGAFRN CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(Cl)cc4)N3[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O ZINC000061944573 562703806 /nfs/dbraw/zinc/70/38/06/562703806.db2.gz VNQNAUVPYFVGPG-SBZFUYPRSA-N 0 0 512.031 3.403 3 0 KGAFRN CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c4cc(Cl)ccc4[nH]c3[C@]12C ZINC000061945044 562703836 /nfs/dbraw/zinc/70/38/36/562703836.db2.gz WZQMHKCUBAZGGE-QHOOGPDPSA-N 0 0 517.070 3.469 3 0 KGAFRN CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O ZINC000061945061 562703852 /nfs/dbraw/zinc/70/38/52/562703852.db2.gz YTGAYWVGHILJKH-WTVARKITSA-N 0 0 515.054 3.221 3 0 KGAFRN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cn(nn2)CCCC1=O ZINC000061945582 562703880 /nfs/dbraw/zinc/70/38/80/562703880.db2.gz APMQHRQBDHMONS-MZLICYQSSA-N 0 0 514.671 3.264 3 0 KGAFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc32)OCc2cnnn2CCCC1=O ZINC000061945585 562703882 /nfs/dbraw/zinc/70/38/82/562703882.db2.gz BDQCUWSGKZTQJJ-FHAGJXEFSA-N 0 0 508.623 3.120 3 0 KGAFRN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc32)OCc2cnnn2CCCC1=O ZINC000061945591 562703883 /nfs/dbraw/zinc/70/38/83/562703883.db2.gz BDQCUWSGKZTQJJ-UMEGOILYSA-N 0 0 508.623 3.120 3 0 KGAFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc32)OCc2cnnn2CCCC1=O ZINC000061945601 562703876 /nfs/dbraw/zinc/70/38/76/562703876.db2.gz BDQCUWSGKZTQJJ-DFIYOIEZSA-N 0 0 508.623 3.120 3 0 KGAFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc32)OCc2cn(nn2)CCCC1=O ZINC000061945643 562703874 /nfs/dbraw/zinc/70/38/74/562703874.db2.gz SUQKGVARFDJMIR-FHAGJXEFSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Oc2cccc3ccccc32)OCc2cn(nn2)CCCC1=O ZINC000061945650 562703885 /nfs/dbraw/zinc/70/38/85/562703885.db2.gz SUQKGVARFDJMIR-WZOHSFFVSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc32)OCc2cnnn2CCCC1=O ZINC000061945730 562703911 /nfs/dbraw/zinc/70/39/11/562703911.db2.gz BDQCUWSGKZTQJJ-OHUGHZGNSA-N 0 0 508.623 3.120 3 0 KGAFRN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2cccc3ccccc32)OCc2cnnn2CCCC1=O ZINC000061945744 562703912 /nfs/dbraw/zinc/70/39/12/562703912.db2.gz WIMCLPXWPPGBKL-UMEGOILYSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cnnn2CCCC1=O ZINC000061945751 562703905 /nfs/dbraw/zinc/70/39/05/562703905.db2.gz PZGTZQIYRXDXGV-RLSLOFABSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc32)OCc2cn(nn2)CCCC1=O ZINC000061945771 562703894 /nfs/dbraw/zinc/70/38/94/562703894.db2.gz SUQKGVARFDJMIR-RNHFSVANSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2cccc3ccccc32)OCc2cnnn2CCCC1=O ZINC000061945776 562703899 /nfs/dbraw/zinc/70/38/99/562703899.db2.gz WIMCLPXWPPGBKL-OHUGHZGNSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc32)OCc2cnnn2CCCC1=O ZINC000061945835 562703903 /nfs/dbraw/zinc/70/39/03/562703903.db2.gz BDQCUWSGKZTQJJ-ZYLNGJIFSA-N 0 0 508.623 3.120 3 0 KGAFRN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cnnn2CCCC1=O ZINC000061945854 562703910 /nfs/dbraw/zinc/70/39/10/562703910.db2.gz PZGTZQIYRXDXGV-WZOHSFFVSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc32)OCc2cnnn2CCCC1=O ZINC000061945857 562703926 /nfs/dbraw/zinc/70/39/26/562703926.db2.gz WIMCLPXWPPGBKL-RNHFSVANSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cnnn2CCCC1=O ZINC000061945862 562703915 /nfs/dbraw/zinc/70/39/15/562703915.db2.gz PZGTZQIYRXDXGV-OHUGHZGNSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cn(nn2)CCCC1=O ZINC000061945865 562703914 /nfs/dbraw/zinc/70/39/14/562703914.db2.gz JATGFWCPGFHVCF-WZOHSFFVSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc32)OCc2cnnn2CCCC1=O ZINC000061945959 562703913 /nfs/dbraw/zinc/70/39/13/562703913.db2.gz BDQCUWSGKZTQJJ-RNHFSVANSA-N 0 0 508.623 3.120 3 0 KGAFRN C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc32)OCc2cnnn2CCCC1=O ZINC000061945966 562703923 /nfs/dbraw/zinc/70/39/23/562703923.db2.gz WIMCLPXWPPGBKL-RLSLOFABSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cn(nn2)CCCC1=O ZINC000061946261 562703934 /nfs/dbraw/zinc/70/39/34/562703934.db2.gz JATGFWCPGFHVCF-FHAGJXEFSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cnnn2CCCC1=O ZINC000061946291 562703936 /nfs/dbraw/zinc/70/39/36/562703936.db2.gz PZGTZQIYRXDXGV-UMEGOILYSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cn(nn2)CCCC1=O ZINC000061946294 562703955 /nfs/dbraw/zinc/70/39/55/562703955.db2.gz JATGFWCPGFHVCF-RNHFSVANSA-N 0 0 509.607 3.087 3 0 KGAFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc32)OCc2cn(nn2)CCCC1=O ZINC000061946390 562703982 /nfs/dbraw/zinc/70/39/82/562703982.db2.gz XVJRXGRWNAMAGP-FHAGJXEFSA-N 0 0 508.623 3.120 3 0 KGAFRN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cnnn2CCCC1=O ZINC000061946400 562703966 /nfs/dbraw/zinc/70/39/66/562703966.db2.gz JAQAZMIPBREYNO-ROKPMTFOSA-N 0 0 514.671 3.264 3 0 KGAFRN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cnnn2CCCC1=O ZINC000061946422 562703970 /nfs/dbraw/zinc/70/39/70/562703970.db2.gz JAQAZMIPBREYNO-JXALWOEJSA-N 0 0 514.671 3.264 3 0 KGAFRN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc32)OCc2cn(nn2)CCCC1=O ZINC000061946425 562703980 /nfs/dbraw/zinc/70/39/80/562703980.db2.gz XVJRXGRWNAMAGP-ZYLNGJIFSA-N 0 0 508.623 3.120 3 0 KGAFRN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cnnn2CCCC1=O ZINC000061946447 562703984 /nfs/dbraw/zinc/70/39/84/562703984.db2.gz JAQAZMIPBREYNO-DCLXLUIPSA-N 0 0 514.671 3.264 3 0 KGAFRN 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/nfs/dbraw/zinc/72/76/76/562727676.db2.gz IBVWFMPVPHIFRN-MUUNZHRXSA-N 0 0 567.712 3.215 3 0 KGAFRN Cc1ccccc1-c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072135933 562727640 /nfs/dbraw/zinc/72/76/40/562727640.db2.gz IBVWFMPVPHIFRN-NDEPHWFRSA-N 0 0 567.712 3.215 3 0 KGAFRN Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000072135967 562727651 /nfs/dbraw/zinc/72/76/51/562727651.db2.gz WPBFLPQQELKMJW-YYULODDRSA-N 0 0 591.731 3.286 3 0 KGAFRN CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072135994 562727682 /nfs/dbraw/zinc/72/76/82/562727682.db2.gz HIQSRPQGVZYTKV-HHHXNRCGSA-N 0 0 571.675 3.046 3 0 KGAFRN CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072135995 562727685 /nfs/dbraw/zinc/72/76/85/562727685.db2.gz HIQSRPQGVZYTKV-MHZLTWQESA-N 0 0 571.675 3.046 3 0 KGAFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(Br)ccc2S1(=O)=O 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562727730 /nfs/dbraw/zinc/72/77/30/562727730.db2.gz UAZFHOSGBOGUPT-HOOSLVGPSA-N 0 0 524.618 3.428 3 0 KGAFRN Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000072136083 562727729 /nfs/dbraw/zinc/72/77/29/562727729.db2.gz JCNVSZWGZWSZHU-HOOSLVGPSA-N 0 0 585.683 3.476 3 0 KGAFRN COc1cccc([C@@H](c2nnnn2C2CCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC ZINC000072136205 562727811 /nfs/dbraw/zinc/72/78/11/562727811.db2.gz MMJQEMKADIIIMB-DEOSSOPVSA-N 0 0 517.634 3.323 3 0 KGAFRN COc1cccc([C@H](c2nnnn2C2CCCC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC ZINC000072136206 562727836 /nfs/dbraw/zinc/72/78/36/562727836.db2.gz MMJQEMKADIIIMB-XMMPIXPASA-N 0 0 517.634 3.323 3 0 KGAFRN COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)cc4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000072136256 562727843 /nfs/dbraw/zinc/72/78/43/562727843.db2.gz NBGNGKTZSJBTLH-HHHXNRCGSA-N 0 0 573.691 3.294 3 0 KGAFRN COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)cc4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000072136257 562727807 /nfs/dbraw/zinc/72/78/07/562727807.db2.gz NBGNGKTZSJBTLH-MHZLTWQESA-N 0 0 573.691 3.294 3 0 KGAFRN COc1ccc(-n2nnnc2[C@@H](c2cccs2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 ZINC000072136430 562727931 /nfs/dbraw/zinc/72/79/31/562727931.db2.gz QPNSMCGBFXMEFP-HSZRJFAPSA-N 0 0 501.616 3.250 3 0 KGAFRN COc1ccc(-n2nnnc2[C@H](c2cccs2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 ZINC000072136431 562727963 /nfs/dbraw/zinc/72/79/63/562727963.db2.gz QPNSMCGBFXMEFP-QHCPKHFHSA-N 0 0 501.616 3.250 3 0 KGAFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc2cnnn2CCCC1=O ZINC000072136514 562728039 /nfs/dbraw/zinc/72/80/39/562728039.db2.gz GHLJLHKVBJDFKH-OTPAQWSUSA-N 0 0 551.648 3.154 3 0 KGAFRN C[C@@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)[O-])cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O ZINC000072136599 562728069 /nfs/dbraw/zinc/72/80/69/562728069.db2.gz SAZGMMZFLXOKSB-OSOCVKALSA-N 0 0 546.624 3.384 3 0 KGAFRN COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1 ZINC000072136626 562728065 /nfs/dbraw/zinc/72/80/65/562728065.db2.gz ZYJWUVAGQMLIFK-BNJCFXFUSA-N 0 0 647.772 3.045 3 0 KGAFRN O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO ZINC000072136642 562728053 /nfs/dbraw/zinc/72/80/53/562728053.db2.gz WSDXRSJABXGJPH-LNLMBGBGSA-N 0 0 535.616 3.201 3 0 KGAFRN C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccncc2)Oc2c([N-]S(=O)(=O)c3cccs3)cccc2C1=O ZINC000072136669 562728100 /nfs/dbraw/zinc/72/81/00/562728100.db2.gz AIDNMMLWUKBAII-YCRNBWNJSA-N 0 0 544.699 3.296 3 0 KGAFRN CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C)cc1 ZINC000072136900 562728168 /nfs/dbraw/zinc/72/81/68/562728168.db2.gz VYOLWAGYAIVGIC-ZQPSKXNCSA-N 0 0 521.617 3.464 3 0 KGAFRN CCCCCCNC(=O)O[C@@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@]1(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C2 ZINC000072137485 562728223 /nfs/dbraw/zinc/72/82/23/562728223.db2.gz BLDSGFCMOYXVKL-WUFINQPMSA-N 0 0 612.746 3.398 3 0 KGAFRN CCCCCCNC(=O)O[C@]12CN(S(=O)(=O)c3ccc(C)cc3)C[C@]1(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C2 ZINC000072137486 562728212 /nfs/dbraw/zinc/72/82/12/562728212.db2.gz BLDSGFCMOYXVKL-NSOVKSMOSA-N 0 0 612.746 3.398 3 0 KGAFRN CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072137499 562728293 /nfs/dbraw/zinc/72/82/93/562728293.db2.gz SFSOZWFXIRWYHG-WJFJWEARSA-N 0 0 710.832 3.470 3 0 KGAFRN Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000072137546 562728296 /nfs/dbraw/zinc/72/82/96/562728296.db2.gz BFDOTTDVHCNZQH-WJONJSRFSA-N 0 0 530.626 3.205 3 0 KGAFRN Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NCC4CCCCC4)[C@@]3(O)C2)cc1 ZINC000072137551 562728300 /nfs/dbraw/zinc/72/83/00/562728300.db2.gz VJDCZFGISMFGRX-BEYSDYMESA-N 0 0 624.757 3.397 3 0 KGAFRN Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)Nc3cccs3)C2)cc1 ZINC000072137637 562728325 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O=C1NCN(c2ccccc2)C12CCN([C@@H](c1cccs1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2 ZINC000072137895 562728510 /nfs/dbraw/zinc/72/85/10/562728510.db2.gz VUJNCNZUOLQQPV-DEOSSOPVSA-N 0 0 529.626 3.013 3 0 KGAFRN O=C1NCN(c2ccccc2)C12CCN([C@H](c1cccs1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2 ZINC000072137896 562728499 /nfs/dbraw/zinc/72/84/99/562728499.db2.gz VUJNCNZUOLQQPV-XMMPIXPASA-N 0 0 529.626 3.013 3 0 KGAFRN COc1cccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)c1OC ZINC000072138136 562728660 /nfs/dbraw/zinc/72/86/60/562728660.db2.gz HQHDDJQEPOBKDA-HXUWFJFHSA-N 0 0 565.652 3.166 3 0 KGAFRN COc1cccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)c1OC ZINC000072138137 562728649 /nfs/dbraw/zinc/72/86/49/562728649.db2.gz HQHDDJQEPOBKDA-FQEVSTJZSA-N 0 0 565.652 3.166 3 0 KGAFRN C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 ZINC000072138243 562728680 /nfs/dbraw/zinc/72/86/80/562728680.db2.gz GGQZATUPSKWRKH-ZTFLBJQJSA-N 0 0 510.606 3.108 3 0 KGAFRN 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