smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)Cc2ccc(O)c([N-]S(C)(=O)=O)c2)cc1OC ZINC000001490862 561676307 /nfs/dbraw/zinc/67/63/07/561676307.db2.gz FAPFLIWIGPTUPT-FCHUYYIVSA-N 0 3 500.617 3.258 1 0 KGAFHN Cc1cc(C)c2c(n1)sn(C[C@H](O)CN(Cc1ccccc1)C[C@H](O)Cn1sc3nc(C)cc(C)c3c1=O)c2=O ZINC000001659365 561678953 /nfs/dbraw/zinc/67/89/53/561678953.db2.gz PHNZSZARZOGBKP-ZRZAMGCNSA-N 0 3 579.748 3.387 1 0 KGAFHN Cc1cc(C)c2c(n1)sn(C[C@@H](O)CN(Cc1ccccc1)C[C@H](O)Cn1sc3nc(C)cc(C)c3c1=O)c2=O ZINC000001659366 561678981 /nfs/dbraw/zinc/67/89/81/561678981.db2.gz PHNZSZARZOGBKP-GOTSBHOMSA-N 0 3 579.748 3.387 1 0 KGAFHN Cc1cc(C)c2c(n1)sn(C[C@H](O)CN(Cc1ccccc1)C[C@@H](O)Cn1sc3nc(C)cc(C)c3c1=O)c2=O ZINC000001659367 561678950 /nfs/dbraw/zinc/67/89/50/561678950.db2.gz PHNZSZARZOGBKP-DHIUTWEWSA-N 0 3 579.748 3.387 1 0 KGAFHN CC(C)([NH3+])CC(=O)N[C@H](CCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003805926 561682626 /nfs/dbraw/zinc/68/26/26/561682626.db2.gz LROIAJAVXNARID-RUZDIDTESA-N 0 3 511.630 3.395 1 0 KGAFHN CC(C)([NH3+])CC(=O)N[C@H](CCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003805926 561682625 /nfs/dbraw/zinc/68/26/25/561682625.db2.gz LROIAJAVXNARID-RUZDIDTESA-N 0 3 511.630 3.395 1 0 KGAFHN CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 ZINC000003812534 561682750 /nfs/dbraw/zinc/68/27/50/561682750.db2.gz QNGCLIBDFQODIR-RNAHPLFWSA-N 0 3 518.658 3.347 1 0 KGAFHN CC(C)([NH3+])CNC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O ZINC000003813422 561682704 /nfs/dbraw/zinc/68/27/04/561682704.db2.gz YBTHNKZONUHTSQ-XMMPIXPASA-N 0 3 524.629 3.418 1 0 KGAFHN CC(C)([NH3+])CNC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000003813422 561682703 /nfs/dbraw/zinc/68/27/03/561682703.db2.gz YBTHNKZONUHTSQ-XMMPIXPASA-N 0 3 524.629 3.418 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000003930366 561687269 /nfs/dbraw/zinc/68/72/69/561687269.db2.gz RWJPHGJNZTXMGR-FBQZJRKBSA-N 0 3 515.695 3.269 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@H]12 ZINC000003930686 561687329 /nfs/dbraw/zinc/68/73/29/561687329.db2.gz LQBLSQUSWJJCSP-XRTFMURDSA-N 0 3 557.732 3.242 1 0 KGAFHN COC(=O)c1nc(Cl)c(N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1N ZINC000003931516 561687513 /nfs/dbraw/zinc/68/75/13/561687513.db2.gz LCKITJOWWCXRAD-DCZJRQIWSA-N 0 3 714.308 3.200 1 0 KGAFHN NC(=O)CN(CCc1ccc(O)cc1)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNCC(c1ccccc1)c1ccccc1 ZINC000003935480 561688347 /nfs/dbraw/zinc/68/83/47/561688347.db2.gz XIYXIBKKOHEHTJ-UHFFFAOYSA-N 0 3 622.722 3.428 1 0 KGAFHN COc1c(I)cc(C[C@H]2NCCc3nc(N)sc32)cc1I ZINC000003940887 561689310 /nfs/dbraw/zinc/68/93/10/561689310.db2.gz OIXLSYRKUYDFOB-LLVKDONJSA-N 0 3 527.169 3.373 1 0 KGAFHN CCOC(=O)N1CCC(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)CC1 ZINC000003943682 561689688 /nfs/dbraw/zinc/68/96/88/561689688.db2.gz DUMFAXPMUDPKMH-QNMIOERPSA-N 0 3 554.596 3.324 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000003944633 561689794 /nfs/dbraw/zinc/68/97/94/561689794.db2.gz LQBLSQUSWJJCSP-UZIBIQIJSA-N 0 3 557.732 3.242 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1 ZINC000003944634 561689721 /nfs/dbraw/zinc/68/97/21/561689721.db2.gz RWJPHGJNZTXMGR-GKLJYDMOSA-N 0 3 515.695 3.269 1 0 KGAFHN CCC1=C(C(N)=O)[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1 ZINC000003946766 561690153 /nfs/dbraw/zinc/69/01/53/561690153.db2.gz YCUQRVLXIFFFNB-RUZDIDTESA-N 0 3 583.636 3.487 1 0 in-vivo KGAFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)[C@@H]2c2ccc(F)c(F)c2)CC1 ZINC000003952731 561690693 /nfs/dbraw/zinc/69/06/93/561690693.db2.gz KSCNWOYWUOCFLO-DEOSSOPVSA-N 0 3 568.577 3.149 1 0 KGAFHN COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(C(=N)N)c1)C(c1ccccc1)c1ccccc1 ZINC000003976740 561692060 /nfs/dbraw/zinc/69/20/60/561692060.db2.gz JIOYYUTWFZPXGR-XUZZJYLKSA-N 0 3 533.654 3.196 1 0 KGAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1 ZINC000003976775 561692038 /nfs/dbraw/zinc/69/20/38/561692038.db2.gz LHLMXUIIDZMSKK-NRFANRHFSA-N 0 3 506.569 3.241 1 0 KGAFHN CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O ZINC000003979945 561692350 /nfs/dbraw/zinc/69/23/50/561692350.db2.gz QBBPIOZJQQZCKA-YRCZKMHPSA-N 0 3 607.755 3.278 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)CCc4ccccc43)CC2)C1 ZINC000003992199 561693414 /nfs/dbraw/zinc/69/34/14/561693414.db2.gz ZGOIFGITJRFQKU-RUZDIDTESA-N 0 3 642.620 3.435 1 0 KGAFHN CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000004098489 560195787 /nfs/dbraw/zinc/19/57/87/560195787.db2.gz ULQXKOIGVXLOOC-RJJCKBEYSA-N 0 3 500.684 3.183 1 0 in-vitro KGAFHN CNC(=O)NCc1ccccc1-c1ccc(CN2c3ccccc3CC[C@@H](NC(=O)C(C)(C)N)C2=O)cc1 ZINC000004383765 561694776 /nfs/dbraw/zinc/69/47/76/561694776.db2.gz DIWDGCJUJQGVOU-RUZDIDTESA-N 0 3 513.642 3.484 1 0 KGAFHN CN[C@@](CO)(COC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1 ZINC000006733377 561703273 /nfs/dbraw/zinc/70/32/73/561703273.db2.gz DUXYVWLGBFHNLM-OLILMLBXSA-N 0 3 571.671 3.063 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000008035464 561704423 /nfs/dbraw/zinc/70/44/23/561704423.db2.gz QWAXKHKRTORLEM-KUIYVKTLSA-N 0 3 670.855 3.092 1 0 KGAFHN Cn1nnc(Cc2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 ZINC000013477161 561714801 /nfs/dbraw/zinc/71/48/01/561714801.db2.gz FGHKCRNDQSRICR-UHFFFAOYSA-N 0 3 502.598 3.089 1 0 KGAFHN N=C(NO)c1cccc(C(=C(F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n2cccn2)c1 ZINC000013487208 561715154 /nfs/dbraw/zinc/71/51/54/561715154.db2.gz QINAPCRWGCPUAF-FCQUAONHSA-N 0 3 520.546 3.327 1 0 KGAFHN CCCCN1CC[C@@H](N2CC(=O)N3[C@H](Cc4c5ccccc5[nH]c4[C@H]3c3ccc4c(c3)OCO4)C2=O)C1 ZINC000013489198 561715601 /nfs/dbraw/zinc/71/56/01/561715601.db2.gz GAKHBMFZNOOAIA-RRBBIIPZSA-N 0 3 500.599 3.456 1 0 KGAFHN O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCOc2ccc(Cl)cc2CN1 ZINC000013537335 561717984 /nfs/dbraw/zinc/71/79/84/561717984.db2.gz XJAFWSHUDKSCOF-FQEVSTJZSA-N 0 3 516.429 3.262 1 0 KGAFHN O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccccc2CN1 ZINC000013537338 561717982 /nfs/dbraw/zinc/71/79/82/561717982.db2.gz QZIXPYQULZYTPK-QFIPXVFZSA-N 0 3 510.038 3.389 1 0 KGAFHN COc1ccc(CNC(=O)c2[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc3c2CCN(C)C)cc1 ZINC000013557192 561718832 /nfs/dbraw/zinc/71/88/32/561718832.db2.gz HPLSXVPKLCAXTL-UHFFFAOYSA-N 0 3 505.619 3.084 1 0 KGAFHN COc1cccc(CNC(=O)c2[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc3c2CCN(C)C)c1 ZINC000013557199 561718923 /nfs/dbraw/zinc/71/89/23/561718923.db2.gz NQNTTYBZOAGTAD-UHFFFAOYSA-N 0 3 505.619 3.084 1 0 KGAFHN CC(=O)Nc1cccc(CNC(=O)c2[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc3c2CCN(C)C)c1 ZINC000013557210 561718951 /nfs/dbraw/zinc/71/89/51/561718951.db2.gz DQSSWUOTGYWGSE-UHFFFAOYSA-N 0 3 532.645 3.033 1 0 KGAFHN CC(=O)Nc1ccccc1CNC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C ZINC000013557211 561718874 /nfs/dbraw/zinc/71/88/74/561718874.db2.gz MAVDIJHEWVTCTC-UHFFFAOYSA-N 0 3 532.645 3.033 1 0 KGAFHN CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCOC)C(=O)c1nc2ccccc2s1 ZINC000013612371 561722048 /nfs/dbraw/zinc/72/20/48/561722048.db2.gz HZJXAXRMAPNSCH-ZRBLBEILSA-N 0 3 522.671 3.212 1 0 KGAFHN NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2cccnc2-c2ccc(Cl)cc21 ZINC000013641403 561722096 /nfs/dbraw/zinc/72/20/96/561722096.db2.gz JOISFXBHQMBJET-NVQXNPDNSA-N 0 3 511.409 3.371 1 0 KGAFHN NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2cccnc2-c2ccc(Cl)cc21 ZINC000013641406 561722154 /nfs/dbraw/zinc/72/21/54/561722154.db2.gz JOISFXBHQMBJET-BKMJKUGQSA-N 0 3 511.409 3.371 1 0 KGAFHN CC(C)CN1CCC(NS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1 ZINC000013650018 561722817 /nfs/dbraw/zinc/72/28/17/561722817.db2.gz BQHLYDIZEQBTNG-VGOFMYFVSA-N 0 3 533.716 3.165 1 0 KGAFHN CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCOCC3)cc2F)CC1 ZINC000013779891 561728936 /nfs/dbraw/zinc/72/89/36/561728936.db2.gz BCMLZQVZOQFOSL-HSZRJFAPSA-N 0 3 532.657 3.210 1 0 KGAFHN CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N3CCOCC3)cc2F)CC1 ZINC000013779892 561728904 /nfs/dbraw/zinc/72/89/04/561728904.db2.gz BCMLZQVZOQFOSL-QHCPKHFHSA-N 0 3 532.657 3.210 1 0 KGAFHN CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 ZINC000013780011 561728911 /nfs/dbraw/zinc/72/89/11/561728911.db2.gz QNGCLIBDFQODIR-FYBSXPHGSA-N 0 3 518.658 3.347 1 0 KGAFHN CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc(CN)c1)[C@H](Cc1ccccc1)C(N)=O ZINC000013781189 561729341 /nfs/dbraw/zinc/72/93/41/561729341.db2.gz DVTJSYMMQKACDP-VSGBNLITSA-N 0 3 508.622 3.195 1 0 KGAFHN COc1c(I)cc(C[C@@H]2NCCc3nc(N)sc32)cc1I ZINC000014114387 561736702 /nfs/dbraw/zinc/73/67/02/561736702.db2.gz OIXLSYRKUYDFOB-NSHDSACASA-N 0 3 527.169 3.373 1 0 KGAFHN Cc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)CC1 ZINC000014141621 561737028 /nfs/dbraw/zinc/73/70/28/561737028.db2.gz WNGWMWWYOSHKHO-QFIPXVFZSA-N 0 3 600.505 3.083 1 0 KGAFHN CN[C@](CO)(COC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1 ZINC000014208583 561737753 /nfs/dbraw/zinc/73/77/53/561737753.db2.gz DUXYVWLGBFHNLM-ACSYHNTCSA-N 0 3 571.671 3.063 1 0 KGAFHN CCC1=C(C(N)=O)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1 ZINC000014294862 561739465 /nfs/dbraw/zinc/73/94/65/561739465.db2.gz YCUQRVLXIFFFNB-VWLOTQADSA-N 0 3 583.636 3.487 1 0 in-vivo KGAFHN CC[C@H](C)[C@H](C(=O)N[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C ZINC000014693313 291782726 /nfs/dbraw/zinc/78/27/26/291782726.db2.gz PFSHVBJLBKINQV-ZKRYATBVSA-N 0 3 534.701 3.379 1 0 biogenic,in-vitro KGAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C ZINC000014881281 561740027 /nfs/dbraw/zinc/74/00/27/561740027.db2.gz QKPXPZYQPBWDHS-MCJAPYMPSA-N 0 3 534.701 3.368 1 0 in-vivo KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C=CCOC1 ZINC000014942899 561740472 /nfs/dbraw/zinc/74/04/72/561740472.db2.gz LYPBPTICLJCIAA-HBEKHWMPSA-N 0 3 527.706 3.435 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C=CCOC1 ZINC000014942901 561740467 /nfs/dbraw/zinc/74/04/67/561740467.db2.gz LYPBPTICLJCIAA-YECVLQETSA-N 0 3 527.706 3.435 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC12CCOC1OCC2 ZINC000014943075 561740818 /nfs/dbraw/zinc/74/08/18/561740818.db2.gz ACUPOAMDZYDNCK-WZVTUQSJSA-N 0 3 557.732 3.386 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2CCO[C@H]12 ZINC000014943077 561740732 /nfs/dbraw/zinc/74/07/32/561740732.db2.gz UADOOGITMYZIDM-QHVVJTBISA-N 0 3 557.732 3.037 1 0 KGAFHN C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@H](c1cc2ccccc2[nH]1)c1ccccc1 ZINC000014943221 561741110 /nfs/dbraw/zinc/74/11/10/561741110.db2.gz PMFRGRJAWCHTET-DUHIPYBCSA-N 0 3 569.706 3.094 1 0 KGAFHN C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@@H](c1cc2ccccc2[nH]1)c1ccccc1 ZINC000014943222 561741131 /nfs/dbraw/zinc/74/11/31/561741131.db2.gz PMFRGRJAWCHTET-TWRHIWMGSA-N 0 3 569.706 3.094 1 0 KGAFHN CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(-c2ccccc2)c1)C(N)=O ZINC000014945945 561743470 /nfs/dbraw/zinc/74/34/70/561743470.db2.gz HUPMEFWUWBYIQC-YRCZKMHPSA-N 0 3 607.755 3.278 1 0 KGAFHN O=C(N[C@@H]1CCC[NH2+]C[C@H]1NC(=O)c1ccncc1)c1ccc(C(=O)c2cc(N3CCCCC3)ccc2[O-])cc1 ZINC000014948574 561744884 /nfs/dbraw/zinc/74/48/84/561744884.db2.gz VXVVBHZWCMDJPJ-KAYWLYCHSA-N 0 3 541.652 3.289 1 0 in-vitro KGAFHN CC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950041 561745483 /nfs/dbraw/zinc/74/54/83/561745483.db2.gz XDQOHEUNOFFJAQ-CPJSRVTESA-N 0 3 549.137 3.484 1 0 KGAFHN COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc2cc(Cl)ccc2-n2cnnn2)c(C)c1C ZINC000014950194 561745468 /nfs/dbraw/zinc/74/54/68/561745468.db2.gz GHSSNLVCKZBAIY-AZGAKELHSA-N 0 3 585.130 3.290 1 0 KGAFHN C[C@@H](NC(=O)c1cc(COC[C@@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000014960447 561748345 /nfs/dbraw/zinc/74/83/45/561748345.db2.gz KWOISCWHVUWIQV-NGOKVRLYSA-N 0 3 543.661 3.162 1 0 KGAFHN 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FXLLIADMPZWBHS-VWLOTQADSA-N 0 3 508.630 3.089 1 0 KGAFHN Cc1cn(-c2ncnc3c2ncn3C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000026577099 561801011 /nfs/dbraw/zinc/80/10/11/561801011.db2.gz FXLLIADMPZWBHS-RUZDIDTESA-N 0 3 508.630 3.089 1 0 KGAFHN O[C@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCN(CC(c2ccccc2)c2ccccc2)CC1 ZINC000026577222 561801195 /nfs/dbraw/zinc/80/11/95/561801195.db2.gz XFHRVXXUEWPVFC-SANMLTNESA-N 0 3 507.642 3.428 1 0 KGAFHN O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCN(CC(c2ccccc2)c2ccccc2)CC1 ZINC000026577223 561801294 /nfs/dbraw/zinc/80/12/94/561801294.db2.gz XFHRVXXUEWPVFC-AREMUKBSSA-N 0 3 507.642 3.428 1 0 KGAFHN COc1cc(OC)c(C(=O)CCCC[NH+]2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000026580329 561805756 /nfs/dbraw/zinc/80/57/56/561805756.db2.gz MXBFJEVFDKAGHE-UHFFFAOYSA-N 0 3 579.075 3.185 1 0 KGAFHN O=C(CCN1CCCC[C@@H]1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC[C@@H]3CO)ccc1-2 ZINC000026642928 561806967 /nfs/dbraw/zinc/80/69/67/561806967.db2.gz BNVMSUQCMMPETM-DNQXCXABSA-N 0 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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)N[C@H]1CN2CCC1CC2 ZINC000026668963 561811961 /nfs/dbraw/zinc/81/19/61/561811961.db2.gz PGNVZOWWCORLLI-LJADHVKFSA-N 0 3 754.011 3.333 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2c1 ZINC000026671992 561812654 /nfs/dbraw/zinc/81/26/54/561812654.db2.gz WQMKRGQVCNMUGS-VYSQGZTMSA-N 0 3 670.855 3.092 1 0 KGAFHN CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN(C)C)c(Cl)c(=O)oc3c2C)OC1(C)C ZINC000026728208 561816302 /nfs/dbraw/zinc/81/63/02/561816302.db2.gz BNLDPGBKNUNMHV-WJKQRCEYSA-N 0 3 579.046 3.447 1 0 KGAFHN CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCCC4)cc(=O)oc3c2C)OC1(C)C ZINC000026729407 561816541 /nfs/dbraw/zinc/81/65/41/561816541.db2.gz NQLCXUMKJKJCJV-REEOSCTQSA-N 0 3 540.613 3.449 1 0 KGAFHN CCN(CC)C[C@H]1O[C@@H](CN(CC)CC)CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N21 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CC(C)([NH3+])NC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000026832626 561823336 /nfs/dbraw/zinc/82/33/36/561823336.db2.gz BLNNLBPPRNJHAT-HSZRJFAPSA-N 0 3 510.602 3.376 1 0 KGAFHN CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000026936178 561827565 /nfs/dbraw/zinc/82/75/65/561827565.db2.gz LHZSYOAHKZZQNZ-XQXXAQTASA-N 0 3 503.621 3.134 1 0 KGAFHN COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)cc2)cc(OC)c1OC ZINC000026938004 561827855 /nfs/dbraw/zinc/82/78/55/561827855.db2.gz RFZREDVZJWUYCP-PEDYAIFJSA-N 0 3 505.571 3.234 1 0 KGAFHN CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026944413 561828342 /nfs/dbraw/zinc/82/83/42/561828342.db2.gz SUVVGGNTFOTDPX-FSYRHIKOSA-N 0 3 528.653 3.434 1 0 KGAFHN Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C ZINC000026947086 561828581 /nfs/dbraw/zinc/82/85/81/561828581.db2.gz VNIKIAIFGZCFAJ-HNRBIFIRSA-N 0 3 526.722 3.344 1 0 KGAFHN CC(C)([NH3+])CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026965054 561829920 /nfs/dbraw/zinc/82/99/20/561829920.db2.gz OUGXQCHJTXJTGP-AREMUKBSSA-N 0 3 536.640 3.486 1 0 KGAFHN CC(C)([NH3+])CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026965054 561829918 /nfs/dbraw/zinc/82/99/18/561829918.db2.gz OUGXQCHJTXJTGP-AREMUKBSSA-N 0 3 536.640 3.486 1 0 KGAFHN CC(C)(N)C(=O)N[C@H](COCc1ccc(F)c(F)c1)C(=O)N1CCC2=NN(C(C)(C)C)C(=O)[C@]2(Cc2ccccc2)C1 ZINC000026984751 561831745 /nfs/dbraw/zinc/83/17/45/561831745.db2.gz HOIUDRXSGSZSMJ-WBBHLRKXSA-N 0 3 583.680 3.162 1 0 KGAFHN CC(C)(N)C(=O)N[C@H](COCc1ccc(F)c(F)c1)C(=O)N1CCC2=NN(C(C)(C)C)C(=O)[C@@]2(Cc2ccccc2)C1 ZINC000026984759 561831711 /nfs/dbraw/zinc/83/17/11/561831711.db2.gz HOIUDRXSGSZSMJ-XJFCNFDWSA-N 0 3 583.680 3.162 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000026985532 561831882 /nfs/dbraw/zinc/83/18/82/561831882.db2.gz QWAXKHKRTORLEM-RWVVMXMGSA-N 0 3 670.855 3.092 1 0 fda KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000026986327 561831991 /nfs/dbraw/zinc/83/19/91/561831991.db2.gz KWJAFFUEDWUZAR-ZSYXOIPQSA-N 0 3 649.833 3.041 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000026986343 561831978 /nfs/dbraw/zinc/83/19/78/561831978.db2.gz KWJAFFUEDWUZAR-CJKOIZGMSA-N 0 3 649.833 3.041 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000026986359 561832044 /nfs/dbraw/zinc/83/20/44/561832044.db2.gz QWAXKHKRTORLEM-LGAVRUEWSA-N 0 3 670.855 3.092 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000026990443 561832379 /nfs/dbraw/zinc/83/23/79/561832379.db2.gz KWJAFFUEDWUZAR-WOVUZPOESA-N 0 3 649.833 3.041 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000026990458 561832550 /nfs/dbraw/zinc/83/25/50/561832550.db2.gz KWJAFFUEDWUZAR-HBWLJETMSA-N 0 3 649.833 3.041 1 0 KGAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000027104227 561839523 /nfs/dbraw/zinc/83/95/23/561839523.db2.gz MZZBNDGZTPEYGP-BAKXNGGISA-N 0 3 647.820 3.246 1 0 KGAFHN CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000027104724 561839729 /nfs/dbraw/zinc/83/97/29/561839729.db2.gz OEJIVAWEKRZHJP-ZYADHFCISA-N 0 3 675.830 3.033 1 0 KGAFHN COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)s1)C(c1ccccc1)c1ccccc1 ZINC000027187089 561842803 /nfs/dbraw/zinc/84/28/03/561842803.db2.gz CYNABVDJWVHYLL-XUZZJYLKSA-N 0 3 533.654 3.196 1 0 KGAFHN 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Cc1ccccc1N1CCN(C[C@@H](O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)CC1 ZINC000028457028 561924163 /nfs/dbraw/zinc/92/41/63/561924163.db2.gz WNGWMWWYOSHKHO-JOCHJYFZSA-N 0 3 600.505 3.083 1 0 KGAFHN CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCN(C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028457391 561924206 /nfs/dbraw/zinc/92/42/06/561924206.db2.gz UZFFOUXHLLIHAK-ASDIUBQGSA-N 0 3 555.808 3.286 1 0 KGAFHN CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C ZINC000028458788 581095613 /nfs/dbraw/zinc/09/56/13/581095613.db2.gz QKPXPZYQPBWDHS-OFWZXNGHSA-N 0 3 534.701 3.368 1 0 KGAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C ZINC000028458791 581095593 /nfs/dbraw/zinc/09/55/93/581095593.db2.gz QKPXPZYQPBWDHS-UVCDWSHASA-N 0 3 534.701 3.368 1 0 KGAFHN CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C ZINC000028458794 581095586 /nfs/dbraw/zinc/09/55/86/581095586.db2.gz QKPXPZYQPBWDHS-FHLYGGGCSA-N 0 3 534.701 3.368 1 0 KGAFHN CN(C(=O)Cc1ccc(CNS(=O)(=O)Cc2cccs2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000028467231 561926265 /nfs/dbraw/zinc/92/62/65/561926265.db2.gz ICXBFICRTSSMNH-AZGAKELHSA-N 0 3 527.712 3.177 1 0 KGAFHN CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000028472149 561927240 /nfs/dbraw/zinc/92/72/40/561927240.db2.gz YGDNZEQEQWCWEU-AHKZPQOWSA-N 0 3 525.646 3.113 1 0 KGAFHN COc1cccc(-c2cn(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F ZINC000028472464 561927254 /nfs/dbraw/zinc/92/72/54/561927254.db2.gz GRKSCYLPVRPFEA-QFIPXVFZSA-N 0 3 541.576 3.116 1 0 KGAFHN CN(C(=O)Cc1ccc(CNS(=O)(=O)Cc2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000028473375 561927374 /nfs/dbraw/zinc/92/73/74/561927374.db2.gz CGGYRECKAHVGKU-WUFINQPMSA-N 0 3 521.683 3.115 1 0 KGAFHN Cc1ccc(S(=O)(=O)NCc2ccc(CC(=O)N(C)[C@H](CN3CC[C@H](O)C3)c3ccccc3)cc2)cc1 ZINC000028473648 561927387 /nfs/dbraw/zinc/92/73/87/561927387.db2.gz 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RLZUJMCQGKSUPO-AHWVRZQESA-N 0 3 556.610 3.489 1 0 KGAFHN COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)[C@H](C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1 ZINC000028760600 561957877 /nfs/dbraw/zinc/95/78/77/561957877.db2.gz RLZUJMCQGKSUPO-AZGAKELHSA-N 0 3 556.610 3.489 1 0 KGAFHN CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCN(CC)Cc4ccc(O)cc4)cc3)nc2c(=O)n(CCC)c1=O ZINC000028763931 561958908 /nfs/dbraw/zinc/95/89/08/561958908.db2.gz POYSDKDOTHHYSW-UHFFFAOYSA-N 0 3 562.671 3.096 1 0 KGAFHN CCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1 ZINC000028817333 561964747 /nfs/dbraw/zinc/96/47/47/561964747.db2.gz LDWLEXMRPVCCOM-FRXPANAUSA-N 0 3 630.758 3.114 1 0 KGAFHN CCCCS(=O)(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1 ZINC000028817357 561964716 /nfs/dbraw/zinc/96/47/16/561964716.db2.gz KKYXFRKWFWFPDF-FRXPANAUSA-N 0 3 630.758 3.114 1 0 KGAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)Nc1ccccc1 ZINC000028821092 561966180 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561981104 /nfs/dbraw/zinc/98/11/04/561981104.db2.gz LNCCYFHBELRZJF-RRPNLBNLSA-N 0 3 585.809 3.497 1 0 KGAFHN CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3(C)CCCCC3)CC2)C1 ZINC000028949911 561981054 /nfs/dbraw/zinc/98/10/54/561981054.db2.gz KUUZDVYQUFQCFF-IZZNHLLZSA-N 0 3 571.782 3.251 1 0 KGAFHN Cc1ccc(CNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1 ZINC000028952304 561981793 /nfs/dbraw/zinc/98/17/93/561981793.db2.gz LHLMXUIIDZMSKK-OAQYLSRUSA-N 0 3 506.569 3.241 1 0 KGAFHN CCNC(=O)[C@H](CCN(C)Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952333 561981814 /nfs/dbraw/zinc/98/18/14/561981814.db2.gz HHCXTVSNSLXIJU-QFIPXVFZSA-N 0 3 506.569 3.195 1 0 KGAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC(C)C)c(C)c1 ZINC000028952355 561981831 /nfs/dbraw/zinc/98/18/31/561981831.db2.gz SVGYEBVMEHPHCS-QFIPXVFZSA-N 0 3 506.569 3.099 1 0 KGAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCCC2)c(C)c1 ZINC000028952368 561981790 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/nfs/dbraw/zinc/98/35/65/561983565.db2.gz FAPFLIWIGPTUPT-VXKWHMMOSA-N 0 3 500.617 3.258 1 0 KGAFHN COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)Cc2ccc(O)c([N-]S(C)(=O)=O)c2)cc1OC ZINC000028958079 561983523 /nfs/dbraw/zinc/98/35/23/561983523.db2.gz FAPFLIWIGPTUPT-YADHBBJMSA-N 0 3 500.617 3.258 1 0 KGAFHN COc1ccc(CC(Cc2ccc(OC)c(OC)c2)[NH2+]C[C@@H](O)Cc2ccc(O)c([N-]S(C)(=O)=O)c2)cc1OC ZINC000028958122 561983580 /nfs/dbraw/zinc/98/35/80/561983580.db2.gz WRXCIXZVWQRAMR-QHCPKHFHSA-N 0 3 574.696 3.145 1 0 KGAFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)c2ccccc2)c1 ZINC000028968549 561985627 /nfs/dbraw/zinc/98/56/27/561985627.db2.gz JPMKQIPORISWAS-RRPNLBNLSA-N 0 3 510.656 3.127 1 0 KGAFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)C2CCCCC2)c1 ZINC000028968562 561985641 /nfs/dbraw/zinc/98/56/41/561985641.db2.gz RQDWQQJXHMJFCZ-RRPNLBNLSA-N 0 3 516.704 3.401 1 0 KGAFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)C2CCCCC2)c1 ZINC000028968563 561985663 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CC(C)NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)C ZINC000029037412 561988572 /nfs/dbraw/zinc/98/85/72/561988572.db2.gz QIMOZJSXOGGKAV-FHQWFHQGSA-N 0 3 679.884 3.414 1 0 KGAFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCc3nc(C)oc3C)cc(N(C)S(C)(=O)=O)c2)c1 ZINC000029037423 561988546 /nfs/dbraw/zinc/98/85/46/561988546.db2.gz XWXGQIHGYRQPIQ-XDFJSJKPSA-N 0 3 663.797 3.118 1 0 KGAFHN CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1 ZINC000029039620 561990084 /nfs/dbraw/zinc/99/00/84/561990084.db2.gz DZDPXRZSBXSGCD-WUFINQPMSA-N 0 3 570.712 3.142 1 0 KGAFHN COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCCC2)cc1OC ZINC000029043033 561991825 /nfs/dbraw/zinc/99/18/25/561991825.db2.gz UVLQHEVXPSMZAK-HSZRJFAPSA-N 0 3 515.676 3.326 1 0 KGAFHN O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)[C@@H]1CN(Cc2ccccc2)C(=O)N1 ZINC000029048407 561993590 /nfs/dbraw/zinc/99/35/90/561993590.db2.gz 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C[C@H](NC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(N)=[NH2+])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000034717960 562040192 /nfs/dbraw/zinc/04/01/92/562040192.db2.gz BXSDRFZOPSIGSI-RWIFEVTBSA-N 0 3 722.761 3.313 1 0 KGAFHN C[C@H](NC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc1ccccc1)C(=O)N[C@H](Cc1ccc(NC(N)=[NH2+])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000034717962 562040215 /nfs/dbraw/zinc/04/02/15/562040215.db2.gz BXSDRFZOPSIGSI-IFDYJGHISA-N 0 3 722.761 3.313 1 0 KGAFHN CC(C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1 ZINC000034801567 562041139 /nfs/dbraw/zinc/04/11/39/562041139.db2.gz JNPBFUYIIHKFLC-DEOSSOPVSA-N 0 3 527.643 3.360 1 0 KGAFHN CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1 ZINC000034801570 562041118 /nfs/dbraw/zinc/04/11/18/562041118.db2.gz ZMSCROSNCXBMOP-QHCPKHFHSA-N 0 3 513.616 3.114 1 0 KGAFHN CCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1 ZINC000034801574 562041248 /nfs/dbraw/zinc/04/12/48/562041248.db2.gz BPRFXQUBSPXGEH-QHCPKHFHSA-N 0 3 529.615 3.333 1 0 KGAFHN CC(C)NC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1 ZINC000034801583 562041189 /nfs/dbraw/zinc/04/11/89/562041189.db2.gz GCDVNVPWCPMBAU-DEOSSOPVSA-N 0 3 542.658 3.295 1 0 KGAFHN CCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1 ZINC000034801588 562041197 /nfs/dbraw/zinc/04/11/97/562041197.db2.gz XSKNMWQZATUMBK-DEOSSOPVSA-N 0 3 542.658 3.297 1 0 KGAFHN COc1cc2c(cc1OCCCN1CCC(CO)CC1)ncnc2Nc1cc(CC(=O)Nc2cccc(O)c2)[nH]n1 ZINC000034802996 562042342 /nfs/dbraw/zinc/04/23/42/562042342.db2.gz NYKVYBKVQOVZIQ-UHFFFAOYSA-N 0 3 561.643 3.465 1 0 KGAFHN COc1cc2c(cc1OCCCN(C)CCO)ncnc2Nc1cc(CC(=O)Nc2cccc(F)c2)[nH]n1 ZINC000034803052 562042493 /nfs/dbraw/zinc/04/24/93/562042493.db2.gz RGCULYFIEIGHSJ-UHFFFAOYSA-N 0 3 523.569 3.118 1 0 KGAFHN C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CN[C@@H](C)C(=O)NC2CC2)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000034803892 562042786 /nfs/dbraw/zinc/04/27/86/562042786.db2.gz OKZQHKPYNKHJKC-BXOOBUKZSA-N 0 3 637.778 3.310 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1 ZINC000034804754 562043288 /nfs/dbraw/zinc/04/32/88/562043288.db2.gz WYSKAEXCXYHGLH-XMMPIXPASA-N 0 3 632.709 3.442 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1 ZINC000034804758 562043305 /nfs/dbraw/zinc/04/33/05/562043305.db2.gz WYSKAEXCXYHGLH-DEOSSOPVSA-N 0 3 632.709 3.442 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1 ZINC000034804774 562043338 /nfs/dbraw/zinc/04/33/38/562043338.db2.gz AFUFPTUEAKAICH-XMMPIXPASA-N 0 3 643.608 3.185 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1 ZINC000034804778 562043347 /nfs/dbraw/zinc/04/33/47/562043347.db2.gz AFUFPTUEAKAICH-DEOSSOPVSA-N 0 3 643.608 3.185 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1 ZINC000034804804 562043301 /nfs/dbraw/zinc/04/33/01/562043301.db2.gz AMSFCNUCSFWCJW-HSZRJFAPSA-N 0 3 633.693 3.138 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1 ZINC000034804808 562043281 /nfs/dbraw/zinc/04/32/81/562043281.db2.gz AMSFCNUCSFWCJW-QHCPKHFHSA-N 0 3 633.693 3.138 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(N3c4ccccc4COCC3=O)CC2)C1 ZINC000034804918 562043428 /nfs/dbraw/zinc/04/34/28/562043428.db2.gz LYFKQHVCRNURSR-RUZDIDTESA-N 0 3 647.720 3.275 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(N3c4ccccc4COCC3=O)CC2)C1 ZINC000034804922 562043517 /nfs/dbraw/zinc/04/35/17/562043517.db2.gz LYFKQHVCRNURSR-VWLOTQADSA-N 0 3 647.720 3.275 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)CCc4ccccc43)CC2)C1 ZINC000034804942 562043647 /nfs/dbraw/zinc/04/36/47/562043647.db2.gz 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3.384 1 0 KGAFHN CNS(=O)(=O)c1ccc2c(c1)C[C@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2 ZINC000036351899 562059422 /nfs/dbraw/zinc/05/94/22/562059422.db2.gz VXQKYBXFTGJBGX-JOCHJYFZSA-N 0 3 552.116 3.416 1 0 KGAFHN CNS(=O)(=O)c1ccc2c(c1)C[C@@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2 ZINC000036351900 562059288 /nfs/dbraw/zinc/05/92/88/562059288.db2.gz VXQKYBXFTGJBGX-QFIPXVFZSA-N 0 3 552.116 3.416 1 0 KGAFHN CO[C@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(Cc4cc(Cl)ccc4O3)CC2)C1 ZINC000036419464 562060656 /nfs/dbraw/zinc/06/06/56/562060656.db2.gz VVWQJGJQEXWAGD-VXKWHMMOSA-N 0 3 517.022 3.116 1 0 KGAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C2(O)CCCC2)c(C)c1 ZINC000038384616 562071699 /nfs/dbraw/zinc/07/16/99/562071699.db2.gz QFLAMIXVPDNZNV-QFIPXVFZSA-N 0 3 506.569 3.214 1 0 KGAFHN CCC(O)(CC)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N ZINC000038456550 562072083 /nfs/dbraw/zinc/07/20/83/562072083.db2.gz ZDOFYNXQSVARQS-QFIPXVFZSA-N 0 3 508.585 3.460 1 0 KGAFHN Nc1cc(CN2CCC(C(=O)N3CCC(n4c5ccc(F)cc5n(CC5CC5)c4=O)CC3)CC2)ccn1 ZINC000038853252 562072463 /nfs/dbraw/zinc/07/24/63/562072463.db2.gz KARTZJAENYQGIZ-UHFFFAOYSA-N 0 3 506.626 3.405 1 0 KGAFHN COc1cc(F)c2ncc(Cl)c([C@H](O)CN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000038855508 562072447 /nfs/dbraw/zinc/07/24/47/562072447.db2.gz ZBYBPESOOVECRJ-HXUWFJFHSA-N 0 3 515.973 3.049 1 0 KGAFHN COc1cc(F)c2ncc(Cl)c([C@@H](O)CN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000038855510 562072433 /nfs/dbraw/zinc/07/24/33/562072433.db2.gz ZBYBPESOOVECRJ-FQEVSTJZSA-N 0 3 515.973 3.049 1 0 KGAFHN CCc1cn2c3c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)cc3N(C)S(=O)(=O)CC2 ZINC000038998652 562072714 /nfs/dbraw/zinc/07/27/14/562072714.db2.gz MNGUVHPNHVMEDL-MFMCTBQISA-N 0 3 590.746 3.484 1 0 in-vitro KGAFHN CCN(CCNc1ccnc2cc(Cl)ccc21)CCNS(=O)(=O)c1ccc2c(c1)OCCN2C ZINC000040393097 562073917 /nfs/dbraw/zinc/07/39/17/562073917.db2.gz IBUNFWNZRSLFKU-UHFFFAOYSA-N 0 3 504.056 3.429 1 0 KGAFHN CN1CCC(N2CCN(C(=O)C3CCN(C(=O)c4nc5ccccc5n4Cc4ccccc4)CC3)CC2)CC1 ZINC000040423481 562076131 /nfs/dbraw/zinc/07/61/31/562076131.db2.gz ZBCHGVJFUSYOMJ-UHFFFAOYSA-N 0 3 528.701 3.175 1 0 KGAFHN CN1CCN(c2ccc3nc(-c4c(N)c5cc(C(=O)NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1 ZINC000040429095 562076600 /nfs/dbraw/zinc/07/66/00/562076600.db2.gz ZJQHYAYIOMPFGN-UHFFFAOYSA-N 0 3 507.598 3.335 1 0 KGAFHN CS(=O)(=O)c1ccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 ZINC000040567785 562078199 /nfs/dbraw/zinc/07/81/99/562078199.db2.gz WDQQGNUJUAWECX-NLJOTIRTSA-N 0 3 500.636 3.355 1 0 KGAFHN CS(=O)(=O)c1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 ZINC000040567789 562078190 /nfs/dbraw/zinc/07/81/90/562078190.db2.gz WDQQGNUJUAWECX-CLCZQPDDSA-N 0 3 500.636 3.355 1 0 KGAFHN CO[C@]1(C)CCN2C[C@@]34C[C@@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000040651425 562078854 /nfs/dbraw/zinc/07/88/54/562078854.db2.gz GJJQYFDKLNVNHI-XHUOMKRRSA-N 0 3 507.631 3.450 1 0 KGAFHN CC(C)(C[NH3+])C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O ZINC000040801472 562079838 /nfs/dbraw/zinc/07/98/38/562079838.db2.gz IBMCSTCRGUFNEF-XMMPIXPASA-N 0 3 509.614 3.483 1 0 KGAFHN CC(C)(C[NH3+])C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000040801472 562079837 /nfs/dbraw/zinc/07/98/37/562079837.db2.gz IBMCSTCRGUFNEF-XMMPIXPASA-N 0 3 509.614 3.483 1 0 KGAFHN C[C@@H]1CN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(I)cc43)cc2)C[C@H](C)[NH2+]1 ZINC000040937662 562085343 /nfs/dbraw/zinc/08/53/43/562085343.db2.gz ZIVLFDMMNBLLLE-XVWIAEIPSA-N 0 3 502.356 3.201 1 0 KGAFHN CCCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040949303 562085861 /nfs/dbraw/zinc/08/58/61/562085861.db2.gz ZCMVVJGHNMLLND-UHFFFAOYSA-N 0 3 516.690 3.175 1 0 KGAFHN CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)CNCCc4ccccc4)ccc3CC[C@H]2O)cc1 ZINC000040951358 562086038 /nfs/dbraw/zinc/08/60/38/562086038.db2.gz VPYMZNLXXIHQCU-IXCJQBJRSA-N 0 3 507.656 3.347 1 0 KGAFHN CC(C)N(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040952472 562086308 /nfs/dbraw/zinc/08/63/08/562086308.db2.gz OPQMHLKQNNIKBF-UHFFFAOYSA-N 0 3 516.690 3.174 1 0 KGAFHN CSc1ccc(CN[C@H]2CCN(C(C)=O)C[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040953706 562086314 /nfs/dbraw/zinc/08/63/14/562086314.db2.gz JZPMYTFIIOECOU-FCHUYYIVSA-N 0 3 522.593 3.053 1 0 KGAFHN CSc1ccc(CN[C@@H]2CCN(C(C)=O)C[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040953708 562086330 /nfs/dbraw/zinc/08/63/30/562086330.db2.gz JZPMYTFIIOECOU-FGZHOGPDSA-N 0 3 522.593 3.053 1 0 KGAFHN CSc1ccc(CN[C@H]2CCN(C(C)=O)C[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040953710 562086423 /nfs/dbraw/zinc/08/64/23/562086423.db2.gz JZPMYTFIIOECOU-VXKWHMMOSA-N 0 3 522.593 3.053 1 0 KGAFHN CSc1ccc(CN[C@@H]2CCN(C(C)=O)C[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040953712 562086445 /nfs/dbraw/zinc/08/64/45/562086445.db2.gz JZPMYTFIIOECOU-YADHBBJMSA-N 0 3 522.593 3.053 1 0 KGAFHN CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CCCC[C@@H]3CO)ccc21 ZINC000040957330 562086693 /nfs/dbraw/zinc/08/66/93/562086693.db2.gz KMBKOQFKVOAXOC-LJQANCHMSA-N 0 3 508.648 3.858 1 0 KGAFHN CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CCCC[C@H]3CO)ccc21 ZINC000040957333 562086724 /nfs/dbraw/zinc/08/67/24/562086724.db2.gz KMBKOQFKVOAXOC-IBGZPJMESA-N 0 3 508.648 3.858 1 0 KGAFHN CCCN1CC[C@H](NCc2ccc(SC)cc2)[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1 ZINC000042802760 562087850 /nfs/dbraw/zinc/08/78/50/562087850.db2.gz DTVGIALKWCQVQS-XZOQPEGZSA-N 0 3 537.652 3.498 1 0 KGAFHN CCCN1CC[C@@H](NCc2ccc(SC)cc2)[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1 ZINC000042802765 562087862 /nfs/dbraw/zinc/08/78/62/562087862.db2.gz DTVGIALKWCQVQS-DHIUTWEWSA-N 0 3 537.652 3.498 1 0 KGAFHN CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000042852126 581095740 /nfs/dbraw/zinc/09/57/40/581095740.db2.gz DKSXMHRSKSOZAT-MPPVSAIVSA-N 0 3 510.638 3.273 1 0 KGAFHN CCc1cn2c3c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)cc3N(C)S(=O)(=O)C2 ZINC000042921776 581091796 /nfs/dbraw/zinc/09/17/96/581091796.db2.gz BIFXFADRRVXKMW-LMSSTIIKSA-N 0 3 576.719 3.441 1 0 KGAFHN CNC(=O)Nc1ccc(-c2nc3c(cnn3C3CCN(Cc4cccnc4)CC3)c(N3CCOCC3)n2)cc1 ZINC000043062884 562645236 /nfs/dbraw/zinc/64/52/36/562645236.db2.gz YWWSGKYAMVMIMB-UHFFFAOYSA-N 0 3 527.633 3.313 1 0 KGAFHN CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC(F)(F)F)cc2c1CCCS(=O)(=O)N2C ZINC000043066708 562645419 /nfs/dbraw/zinc/64/54/19/562645419.db2.gz CXEAEKCTSODPSS-LADGPHEKSA-N 0 3 556.651 3.075 1 0 KGAFHN CCn1cc2c3c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F)cc3N(C)S(=O)(=O)CC2 ZINC000043073458 562645620 /nfs/dbraw/zinc/64/56/20/562645620.db2.gz BFPPEQNMYUIWBA-XUZZJYLKSA-N 0 3 566.646 3.227 1 0 KGAFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1 ZINC000043121932 562646204 /nfs/dbraw/zinc/64/62/04/562646204.db2.gz NEMXZEGROCPRLB-WUFINQPMSA-N 0 3 573.662 3.395 1 0 KGAFHN CCc1cn2c3c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F)cc3N(C)S(=O)(=O)CC2 ZINC000043123453 562646270 /nfs/dbraw/zinc/64/62/70/562646270.db2.gz JBSIWTPPHNMPRR-LADGPHEKSA-N 0 3 566.646 3.227 1 0 KGAFHN CC[C@H]1CN(c2nc(N)c(C(=O)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000043131872 562646361 /nfs/dbraw/zinc/64/63/61/562646361.db2.gz MDFCAWQCJRVYFH-SFHVURJKSA-N 0 3 506.482 3.290 1 0 KGAFHN CC[NH+](CC)CCN(CCNC[C@H](O)c1ccc([O-])c2[nH]c(=O)sc21)C(=O)CCOCCc1cccc(Cl)c1 ZINC000043152469 562646383 /nfs/dbraw/zinc/64/63/83/562646383.db2.gz GVWWLULWYPPLTA-DEOSSOPVSA-N 0 3 579.163 3.391 1 0 KGAFHN COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C ZINC000043172166 562646597 /nfs/dbraw/zinc/64/65/97/562646597.db2.gz JFRNFMQDZRWAQB-UHFFFAOYSA-N 0 3 507.639 3.168 1 0 KGAFHN COc1ccc(C[NH2+]C2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN([O-])C=O)C(C)(C)C)CC2)cc1 ZINC000043201735 562646887 /nfs/dbraw/zinc/64/68/87/562646887.db2.gz HTDZPEFRSMPDQX-ZEQKJWHPSA-N 0 3 530.710 3.351 1 0 KGAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@H]21)C(C)(C)C ZINC000043203968 562647003 /nfs/dbraw/zinc/64/70/03/562647003.db2.gz BGWQMUKSEXDJIL-PCVPZPMISA-N 0 3 518.702 3.453 1 0 in-vitro KGAFHN CCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1C ZINC000043205442 562647029 /nfs/dbraw/zinc/64/70/29/562647029.db2.gz QCHMRKCTBQPCTD-FQEVSTJZSA-N 0 3 516.664 3.334 1 0 KGAFHN NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(-c4ccc(N5CCS(=O)(=O)CC5)nn4)cc3[nH]c21 ZINC000043205756 562647035 /nfs/dbraw/zinc/64/70/35/562647035.db2.gz UJGMROGDTTZZAX-JOCHJYFZSA-N 0 3 559.574 3.260 1 0 KGAFHN NC(=O)c1c[nH]c(N[C@H](C2CC2)C(F)(F)F)c2c3ccc(-c4ccc(N5CCS(=O)(=O)CC5)nn4)cc3nc1-2 ZINC000043205756 562647034 /nfs/dbraw/zinc/64/70/34/562647034.db2.gz UJGMROGDTTZZAX-JOCHJYFZSA-N 0 3 559.574 3.260 1 0 KGAFHN CCc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043511657 562648776 /nfs/dbraw/zinc/64/87/76/562648776.db2.gz FGSYKDDDTKYKIT-WJOKGBTCSA-N 0 3 587.631 3.369 1 0 KGAFHN CCc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043511660 562648782 /nfs/dbraw/zinc/64/87/82/562648782.db2.gz FGSYKDDDTKYKIT-HKBQPEDESA-N 0 3 587.631 3.369 1 0 KGAFHN Cc1ccc(Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043523559 562648789 /nfs/dbraw/zinc/64/87/89/562648789.db2.gz YJUUCZXSJICTBE-GDLZYMKVSA-N 0 3 545.594 3.280 1 0 KGAFHN Cc1ccc(Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043523562 562648799 /nfs/dbraw/zinc/64/87/99/562648799.db2.gz YJUUCZXSJICTBE-LJAQVGFWSA-N 0 3 545.594 3.280 1 0 KGAFHN Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043523965 562648915 /nfs/dbraw/zinc/64/89/15/562648915.db2.gz DVXCGPIIIZNWKY-SSEXGKCCSA-N 0 3 573.604 3.115 1 0 KGAFHN Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043523968 562648891 /nfs/dbraw/zinc/64/88/91/562648891.db2.gz DVXCGPIIIZNWKY-PMERELPUSA-N 0 3 573.604 3.115 1 0 KGAFHN CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3F)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043523995 562648875 /nfs/dbraw/zinc/64/88/75/562648875.db2.gz KJVONAXIPQLPFB-GDLZYMKVSA-N 0 3 595.557 3.085 1 0 KGAFHN CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3F)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043523998 562648910 /nfs/dbraw/zinc/64/89/10/562648910.db2.gz KJVONAXIPQLPFB-LJAQVGFWSA-N 0 3 595.557 3.085 1 0 KGAFHN Cc1cccc(Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c1 ZINC000043524342 562649020 /nfs/dbraw/zinc/64/90/20/562649020.db2.gz XQMZTXLYZHFACU-GDLZYMKVSA-N 0 3 545.594 3.280 1 0 KGAFHN Cc1cccc(Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c1 ZINC000043524345 562648978 /nfs/dbraw/zinc/64/89/78/562648978.db2.gz XQMZTXLYZHFACU-LJAQVGFWSA-N 0 3 545.594 3.280 1 0 KGAFHN CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O)[NH2+]CCO ZINC000043649040 562650587 /nfs/dbraw/zinc/65/05/87/562650587.db2.gz DJLFUJIMIKEBLK-AREMUKBSSA-N 0 3 553.667 3.249 1 0 KGAFHN CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O)[NH2+]CCO ZINC000043649040 562650586 /nfs/dbraw/zinc/65/05/86/562650586.db2.gz DJLFUJIMIKEBLK-AREMUKBSSA-N 0 3 553.667 3.249 1 0 KGAFHN COCCOCO[C@]1(C)CCN2C[C@@]34C[C@@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000043939004 562651277 /nfs/dbraw/zinc/65/12/77/562651277.db2.gz VEPRTCLPNWCXAQ-DSFSKDBTSA-N 0 3 581.710 3.441 1 0 KGAFHN CN(Cc1ccc(-n2cnn(Cc3ccccc3F)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044053134 562651916 /nfs/dbraw/zinc/65/19/16/562651916.db2.gz DOBQVTSBZISSMK-MUUNZHRXSA-N 0 3 549.557 3.111 1 0 KGAFHN CN(Cc1ccc(-n2cnn(Cc3ccccc3F)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044053137 562651911 /nfs/dbraw/zinc/65/19/11/562651911.db2.gz DOBQVTSBZISSMK-NDEPHWFRSA-N 0 3 549.557 3.111 1 0 KGAFHN CN(Cc1ccc(-n2cnn(Cc3ccc(F)cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044053147 562651953 /nfs/dbraw/zinc/65/19/53/562651953.db2.gz KLTWMOKKSQMGNT-MUUNZHRXSA-N 0 3 549.557 3.111 1 0 KGAFHN CN(Cc1ccc(-n2cnn(Cc3ccc(F)cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044053150 562651924 /nfs/dbraw/zinc/65/19/24/562651924.db2.gz KLTWMOKKSQMGNT-NDEPHWFRSA-N 0 3 549.557 3.111 1 0 KGAFHN CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@H]2C[C@H]2C)n1 ZINC000044086536 562652197 /nfs/dbraw/zinc/65/21/97/562652197.db2.gz SPKBGXFBJNXHQG-AUUXCDECSA-N 0 3 555.667 3.264 1 0 KGAFHN CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@@H]2C[C@H]2C)n1 ZINC000044086539 562652193 /nfs/dbraw/zinc/65/21/93/562652193.db2.gz SPKBGXFBJNXHQG-BWPZPKMVSA-N 0 3 555.667 3.264 1 0 KGAFHN CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CCCCN1 ZINC000044281682 562653226 /nfs/dbraw/zinc/65/32/26/562653226.db2.gz DEMSFZJYAYNEHZ-ZRTHHSRSSA-N 0 3 629.777 3.345 1 0 KGAFHN 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/nfs/dbraw/zinc/66/06/98/562660698.db2.gz GJGVISSXPUVBFU-UHFFFAOYSA-N 0 3 510.602 3.337 1 0 KGAFHN CNC(=O)c1cnc(Nc2ccc(OC[C@H](O)CN(C)C)cc2)nc1Nc1cccc(Br)c1 ZINC000045323941 562661147 /nfs/dbraw/zinc/66/11/47/562661147.db2.gz CYLIMBAEMIWOFX-GOSISDBHSA-N 0 3 515.412 3.387 1 0 KGAFHN CNC(=O)c1cnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)nc1Nc1cccc(Br)c1 ZINC000045323944 562661180 /nfs/dbraw/zinc/66/11/80/562661180.db2.gz CYLIMBAEMIWOFX-SFHVURJKSA-N 0 3 515.412 3.387 1 0 KGAFHN Clc1ccc2c(c1)nccc2NCCNc1nc(NCCN2CCOCC2)nc(N2CCCCC2)n1 ZINC000045386324 562662360 /nfs/dbraw/zinc/66/23/60/562662360.db2.gz SWTAHUAKOQRFDL-UHFFFAOYSA-N 0 3 512.062 3.332 1 0 KGAFHN CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc3c(c2)OCCO3)cc(N2CCCCS2(=O)=O)c1 ZINC000048307291 562662904 /nfs/dbraw/zinc/66/29/04/562662904.db2.gz QJUQXPAEJUQELG-URLMMPGGSA-N 0 3 608.761 3.311 1 0 KGAFHN CNC(=O)Cc1ccc(-c2nc3c(cnn3C3CCN(Cc4ccccc4)CC3)c(N3CCOCC3)n2)cc1 ZINC000049112197 562664581 /nfs/dbraw/zinc/66/45/81/562664581.db2.gz WLZGENRVUAPESL-UHFFFAOYSA-N 0 3 525.657 3.456 1 0 KGAFHN Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cn(C)c(C(=O)NCCN5CCCCC5)n4)cc3)cc2)nc1C(=O)NCCN1CCCCC1 ZINC000049616095 562666756 /nfs/dbraw/zinc/66/67/56/562666756.db2.gz ISUNBNMTQNKUOQ-UHFFFAOYSA-N 0 3 736.878 3.321 1 0 KGAFHN CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCS2(=O)=O)c1 ZINC000049625720 562666833 /nfs/dbraw/zinc/66/68/33/562666833.db2.gz MIJASULWCLDVRD-XZWHSSHBSA-N 0 3 596.750 3.167 1 0 KGAFHN CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C ZINC000049637872 562667593 /nfs/dbraw/zinc/66/75/93/562667593.db2.gz UGYMIFXFRCMDEP-HMODDIRLSA-N 0 3 596.762 3.219 1 0 KGAFHN CCCCCn1cnc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)OCCS(=O)(=O)CCN ZINC000049639494 562667777 /nfs/dbraw/zinc/66/77/77/562667777.db2.gz SZXCHRNMJCFDAI-HKBQPEDESA-N 0 3 637.715 3.154 1 0 KGAFHN Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12 ZINC000049678449 562668583 /nfs/dbraw/zinc/66/85/83/562668583.db2.gz BXHIXGPLFQBFFY-UHFFFAOYSA-N 0 3 531.402 3.368 1 0 KGAFHN CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CNS(=O)(=O)c1ccc(C)cc1 ZINC000049678593 562668589 /nfs/dbraw/zinc/66/85/89/562668589.db2.gz VMODNEWYLILSMS-YSOADSQMSA-N 0 3 645.826 3.171 1 0 KGAFHN COc1ccc([C@@H](CCC[N-]S(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CC[NH2+]CC4)c3C2=O)cc1OC ZINC000049678621 562668628 /nfs/dbraw/zinc/66/86/28/562668628.db2.gz UWBKABDDTOPLAQ-OAQYLSRUSA-N 0 3 584.720 3.271 1 0 KGAFHN COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC ZINC000049678621 562668627 /nfs/dbraw/zinc/66/86/27/562668627.db2.gz UWBKABDDTOPLAQ-OAQYLSRUSA-N 0 3 584.720 3.271 1 0 KGAFHN CN(C)CCNc1nc(Nc2ccc(CCNc3nc(NCCO)nc(Nc4cccc(N)c4)n3)cc2)nc(Nc2cccc(N)c2)n1 ZINC000049694521 562669453 /nfs/dbraw/zinc/66/94/53/562669453.db2.gz BCCURZONKXCDEI-UHFFFAOYSA-N 0 3 651.784 3.484 1 0 KGAFHN COC(=O)N[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1 ZINC000049695410 562670486 /nfs/dbraw/zinc/67/04/86/562670486.db2.gz HKHJJBDBPGVVKN-BVXNIFABSA-N 0 3 546.659 3.221 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1cccs1 ZINC000049709873 562671461 /nfs/dbraw/zinc/67/14/61/562671461.db2.gz OOUIBTAUUWLUGP-RBLSKBOASA-N 0 3 662.857 3.284 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000049710948 562671866 /nfs/dbraw/zinc/67/18/66/562671866.db2.gz GSEHYIXEGMWYII-HMUVCYRPSA-N 0 3 676.884 3.154 1 0 KGAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](NC(C)=O)NC1 ZINC000049722786 562672523 /nfs/dbraw/zinc/67/25/23/562672523.db2.gz NGDBRADCUXHMDA-UMNYJUJISA-N 0 3 530.660 3.001 1 0 KGAFHN CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CNC(=O)NCc1ccccc1 ZINC000049722886 562672669 /nfs/dbraw/zinc/67/26/69/562672669.db2.gz IHWAHCOLVXAEFK-HVSNEVFASA-N 0 3 624.786 3.383 1 0 KGAFHN CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CNC(=O)c1ccccc1 ZINC000049722976 562672765 /nfs/dbraw/zinc/67/27/65/562672765.db2.gz BKCCBNUDADJBCR-QSXRPSNWSA-N 0 3 595.744 3.314 1 0 KGAFHN CNC(=O)[C@H](C(C)C)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](C)N)nn3)nn2)nn1 ZINC000049723088 562672921 /nfs/dbraw/zinc/67/29/21/562672921.db2.gz CJGUIYMYBSFWLK-BQVIPMCUSA-N 0 3 567.702 3.088 1 0 KGAFHN Cn1c2nc3n(cc(-c4ccccc4)n3CCCN3CCN(c4cccc(Cl)c4)CC3)c2c(=O)n(C)c1=O ZINC000049723366 562673318 /nfs/dbraw/zinc/67/33/18/562673318.db2.gz FKLPWLGTPVBKDG-UHFFFAOYSA-N 0 3 532.048 3.219 1 0 KGAFHN CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCS2(=O)=O)c1 ZINC000049745100 562673659 /nfs/dbraw/zinc/67/36/59/562673659.db2.gz GCOCPWVMMUVYGS-XZWHSSHBSA-N 0 3 597.734 3.134 1 0 KGAFHN CCn1cc2c3c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)cc3N(C)S(=O)(=O)CC2 ZINC000049745482 562673898 /nfs/dbraw/zinc/67/38/98/562673898.db2.gz FOVVKZUXJPCNPW-BHBYDHKZSA-N 0 3 590.746 3.484 1 0 KGAFHN O=C(CC1CC[NH2+]CC1)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049745628 562674029 /nfs/dbraw/zinc/67/40/29/562674029.db2.gz AELXQWOSRFXARF-UHFFFAOYSA-N 0 3 573.659 3.197 1 0 KGAFHN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCC([NH3+])CC3)cc(-c3ccccc3)n2)CC1 ZINC000049746478 562674459 /nfs/dbraw/zinc/67/44/59/562674459.db2.gz SFHLUEHLUTYHKL-SANMLTNESA-N 0 3 608.740 3.110 1 0 KGAFHN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCC([NH2+]C)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049746480 562674450 /nfs/dbraw/zinc/67/44/50/562674450.db2.gz MZLJXULZAOXNKZ-MHZLTWQESA-N 0 3 622.767 3.371 1 0 KGAFHN NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2 ZINC000049746504 562674472 /nfs/dbraw/zinc/67/44/72/562674472.db2.gz FORNJZXFKZFKJC-UHFFFAOYSA-N 0 3 572.025 3.176 1 0 KGAFHN CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000049748445 562674731 /nfs/dbraw/zinc/67/47/31/562674731.db2.gz JUXBXTDPLFNOCQ-NBQPNFJYSA-N 0 3 637.815 3.076 1 0 KGAFHN Cc1[nH]nc2ncc(-c3cc(OC[C@@H](N)Cc4c5ccccc5[nH]c4C(N)=O)c(N)nc3-c3ccoc3C)nc12 ZINC000049756567 562675117 /nfs/dbraw/zinc/67/51/17/562675117.db2.gz LJVDXVHUFXOWBO-HNNXBMFYSA-N 0 3 537.584 3.403 1 0 KGAFHN CN(C)C(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n43)ccc2F)CC1 ZINC000049757413 562676001 /nfs/dbraw/zinc/67/60/01/562676001.db2.gz KOXUSQYCBSKEKW-UHFFFAOYSA-N 0 3 536.435 3.289 1 0 KGAFHN Oc1cccc(-c2nc3c(ncn3C3CCN(Cc4ccc(N5CCOCC5)nc4)CC3)c(N3CCOCC3)n2)c1 ZINC000049757421 562675977 /nfs/dbraw/zinc/67/59/77/562675977.db2.gz AVZGSICCQIZYHF-UHFFFAOYSA-N 0 3 556.671 3.104 1 0 KGAFHN C[C@@H](NC(=O)c1cc(CNC(=O)[C@](C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000049775558 562679137 /nfs/dbraw/zinc/67/91/37/562679137.db2.gz HTZKPKLJYLELSH-WHLCRQNOSA-N 0 3 540.661 3.289 1 0 KGAFHN C[C@@H](NC(=O)c1cc(CNC(=O)[C@@](C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000049775559 562679113 /nfs/dbraw/zinc/67/91/13/562679113.db2.gz HTZKPKLJYLELSH-GDJIYFAZSA-N 0 3 540.661 3.289 1 0 KGAFHN CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000049776218 562679229 /nfs/dbraw/zinc/67/92/29/562679229.db2.gz JUXBXTDPLFNOCQ-YWOIOTBYSA-N 0 3 637.815 3.076 1 0 KGAFHN CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C(=O)CN)CC5)c4)cnn3c2N)cc1 ZINC000049777218 562679792 /nfs/dbraw/zinc/67/97/92/562679792.db2.gz MDBPVHFMWKYINB-UHFFFAOYSA-N 0 3 542.644 3.457 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2C[C@H](O)CN2CCC(c3ccccn3)CC2)C1 ZINC000049777436 562680070 /nfs/dbraw/zinc/68/00/70/562680070.db2.gz GMALOPFMKHYUIT-RUZDIDTESA-N 0 3 722.856 3.473 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2C[C@@H](O)CN2CCC(c3ccccn3)CC2)C1 ZINC000049777437 562680039 /nfs/dbraw/zinc/68/00/39/562680039.db2.gz GMALOPFMKHYUIT-VWLOTQADSA-N 0 3 722.856 3.473 1 0 KGAFHN C[C@@H](NC(=O)c1cc(COC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000049777507 562680128 /nfs/dbraw/zinc/68/01/28/562680128.db2.gz KWOISCWHVUWIQV-PIIWDFAUSA-N 0 3 543.661 3.162 1 0 KGAFHN CN1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049777570 562680249 /nfs/dbraw/zinc/68/02/49/562680249.db2.gz IEPCBHZDYJWTME-QHCPKHFHSA-N 0 3 644.830 3.073 1 0 KGAFHN CN1CCN(C[C@@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049777571 562680218 /nfs/dbraw/zinc/68/02/18/562680218.db2.gz IEPCBHZDYJWTME-HSZRJFAPSA-N 0 3 644.830 3.073 1 0 KGAFHN CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(C)CCc1ccccn1 ZINC000049780272 562681533 /nfs/dbraw/zinc/68/15/33/562681533.db2.gz NTRQJBUFQQDXRD-XLDNGHKCSA-N 0 3 653.828 3.357 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@@H](O)C4)c3)nn2C[C@H](O)CN2CCC(c3ccccn3)CC2)C1 ZINC000049780876 562682383 /nfs/dbraw/zinc/68/23/83/562682383.db2.gz OYXMEFKTEQQIOT-JWQCQUIFSA-N 0 3 722.856 3.207 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@@H](O)C4)c3)nn2C[C@@H](O)CN2CCC(c3ccccn3)CC2)C1 ZINC000049780879 562682375 /nfs/dbraw/zinc/68/23/75/562682375.db2.gz OYXMEFKTEQQIOT-RPBOFIJWSA-N 0 3 722.856 3.207 1 0 KGAFHN CN1CCN(CCn2ccc3c2nc(-c2ccc(NC(=O)Nc4ccncc4)cc2)nc3N2CCOCC2)CC1 ZINC000049780963 562682454 /nfs/dbraw/zinc/68/24/54/562682454.db2.gz PJNNGEPEBZKRBF-UHFFFAOYSA-N 0 3 541.660 3.221 1 0 KGAFHN CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@@]21C ZINC000049781904 562683111 /nfs/dbraw/zinc/68/31/11/562683111.db2.gz XUHXWDZBBBTRMP-BDPXBUMTSA-N 0 3 625.712 3.433 1 0 KGAFHN CONC(=O)Nc1ccc(-c2nc3c(cnn3C3CCN(Cc4cccnc4)CC3)c(N3CCOCC3)n2)cc1 ZINC000049783758 562683247 /nfs/dbraw/zinc/68/32/47/562683247.db2.gz BWBYDAOVOQPPDO-UHFFFAOYSA-N 0 3 543.632 3.245 1 0 KGAFHN CC1(C)O[C@@H]2[C@H](CNCCNC(=O)OCc3ccccc3)O[C@H](CC(=O)NCCc3c[nH]c4ccccc34)[C@@H]2O1 ZINC000049784064 562683414 /nfs/dbraw/zinc/68/34/14/562683414.db2.gz SEDMPYREHODCFH-JWNHKAHSSA-N 0 3 550.656 3.020 1 0 KGAFHN O=C(NCCO)Nc1ccc(-c2nc3c(cnn3C3CCN(Cc4ccccc4)CC3)c(N3CCOCC3)n2)cc1 ZINC000049784925 562683821 /nfs/dbraw/zinc/68/38/21/562683821.db2.gz ZZCOJCXQAHQFAH-UHFFFAOYSA-N 0 3 556.671 3.281 1 0 KGAFHN O=C(CO)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2C[C@@H](O)CN2CCC(c3ccccn3)CC2)C1 ZINC000049793245 562684632 /nfs/dbraw/zinc/68/46/32/562684632.db2.gz WAWVBVJOBWMYGT-VWLOTQADSA-N 0 3 702.800 3.032 1 0 KGAFHN O=C(CO)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2C[C@H](O)CN2CCC(c3ccccn3)CC2)C1 ZINC000049793246 562684658 /nfs/dbraw/zinc/68/46/58/562684658.db2.gz WAWVBVJOBWMYGT-RUZDIDTESA-N 0 3 702.800 3.032 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@H](O)C4)c3)nn2C[C@H](O)CN2CCC(c3ccccn3)CC2)C1 ZINC000049793247 562684656 /nfs/dbraw/zinc/68/46/56/562684656.db2.gz OYXMEFKTEQQIOT-LOSJGSFVSA-N 0 3 722.856 3.207 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@H](O)C4)c3)nn2C[C@@H](O)CN2CCC(c3ccccn3)CC2)C1 ZINC000049793248 562684630 /nfs/dbraw/zinc/68/46/30/562684630.db2.gz OYXMEFKTEQQIOT-DQEYMECFSA-N 0 3 722.856 3.207 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2C[C@H](O)CN2CCOCC2)C1 ZINC000049802150 562685492 /nfs/dbraw/zinc/68/54/92/562685492.db2.gz FFJJVTRBWFBRSG-JOCHJYFZSA-N 0 3 631.787 3.158 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2C[C@@H](O)CN2CCOCC2)C1 ZINC000049802151 562685475 /nfs/dbraw/zinc/68/54/75/562685475.db2.gz FFJJVTRBWFBRSG-QFIPXVFZSA-N 0 3 631.787 3.158 1 0 KGAFHN CC1=C(C(=O)[N-]OCc2ccccc2)[C@@H](C(C)C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O ZINC000049803685 562686217 /nfs/dbraw/zinc/68/62/17/562686217.db2.gz ZVIDZRYPRXMIFU-NHKHRBQYSA-N 0 3 624.804 3.170 1 0 KGAFHN CC1=C(C(=O)[N-]OCc2ccccc2)[C@H](C(C)C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O ZINC000049803686 562686185 /nfs/dbraw/zinc/68/61/85/562686185.db2.gz ZVIDZRYPRXMIFU-ZGIBFIJWSA-N 0 3 624.804 3.170 1 0 KGAFHN CC(=O)N[C@H]1CC(=O)OC[C@H](O)c2ccc3c(c2Cl)C2=CC=C[C@]2(O[C@@H]2OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]2O)[C@@H]3Oc2c(O)cc1cc2Cl ZINC000049807444 562686378 /nfs/dbraw/zinc/68/63/78/562686378.db2.gz UOSXSYLUJCWXEX-POTPYSIGSA-N 0 3 705.588 3.486 1 0 KGAFHN CCOC(=O)CN1C(C)=C(C(=O)[N-]OCc2ccccc2)[C@@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C1C ZINC000049807783 562686459 /nfs/dbraw/zinc/68/64/59/562686459.db2.gz YTKRBAXKPYDSRW-PWUSVURUSA-N 0 3 604.748 3.138 1 0 KGAFHN CCOC(=O)CN1C(C)=C(C(=O)[N-]OCc2ccccc2)[C@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C1C ZINC000049807784 562686481 /nfs/dbraw/zinc/68/64/81/562686481.db2.gz YTKRBAXKPYDSRW-MXUAVAHLSA-N 0 3 604.748 3.138 1 0 KGAFHN CCC[C@H]1C(C(=O)[N-]OCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1 ZINC000049853490 562688924 /nfs/dbraw/zinc/68/89/24/562688924.db2.gz AMLMIHYWWUTQAK-SSBOKUKZSA-N 0 3 624.804 3.314 1 0 KGAFHN CCC[C@@H]1C(C(=O)[N-]OCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1 ZINC000049853491 562688945 /nfs/dbraw/zinc/68/89/45/562688945.db2.gz AMLMIHYWWUTQAK-YTCPBCGMSA-N 0 3 624.804 3.314 1 0 KGAFHN CCCN1CC[C@H](NCc2ccc(SC)cc2)[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1 ZINC000049881830 562691220 /nfs/dbraw/zinc/69/12/20/562691220.db2.gz QCBRPSGOJNPXNN-XZOQPEGZSA-N 0 3 537.652 3.498 1 0 KGAFHN CCCN1CC[C@@H](NCc2ccc(SC)cc2)[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1 ZINC000049881831 562691163 /nfs/dbraw/zinc/69/11/63/562691163.db2.gz QCBRPSGOJNPXNN-DHIUTWEWSA-N 0 3 537.652 3.498 1 0 KGAFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=S)SC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049916589 562693526 /nfs/dbraw/zinc/69/35/26/562693526.db2.gz UICXMWWBLBGSGT-YDRHQVRPSA-N 0 3 679.939 3.187 1 0 KGAFHN Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C(C)(C)C(=O)N4CCN(C(=O)CN5CC[NH2+]CC5)CC4)c3Cl)c2n1 ZINC000049938256 562695141 /nfs/dbraw/zinc/69/51/41/562695141.db2.gz JERJSCDMQAAUEA-UHFFFAOYSA-N 0 3 677.655 3.062 1 0 KGAFHN COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc2[nH]ccc2c(Nc2ccc(F)cc2C(=O)NC[C@@H](O)CO)n1 ZINC000053275884 562697013 /nfs/dbraw/zinc/69/70/13/562697013.db2.gz SAWLOYCVNOMZOQ-OAQYLSRUSA-N 0 3 592.676 3.206 1 0 KGAFHN COCCOCO[C@]1(C)CCN2C[C@@]34C[C@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000058482467 562698061 /nfs/dbraw/zinc/69/80/61/562698061.db2.gz VEPRTCLPNWCXAQ-JMMXKRHNSA-N 0 3 581.710 3.441 1 0 KGAFHN O=C(N[C@@H](CCN1C[C@@H]2CN(C(=O)c3ccc(C(F)F)cn3)C[C@@H]2C1)c1cccc(F)c1)[C@H]1CCOC1 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ZINC000084731290 562751706 /nfs/dbraw/zinc/75/17/06/562751706.db2.gz GUJYKPWDXKGSEU-UHFFFAOYSA-N 0 3 557.728 3.254 1 0 KGAFHN COc1ccc2c(c1)c(CC(=O)NCCN1CCCC1)c(C)n2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000084733984 562751896 /nfs/dbraw/zinc/75/18/96/562751896.db2.gz JKLTYDCWGHZCLH-UHFFFAOYSA-N 0 3 509.603 3.427 1 0 KGAFHN c1[nH]c2ccccc2c1Cc1nnc(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)n1CCN1CCOCC1 ZINC000084738902 562751922 /nfs/dbraw/zinc/75/19/22/562751922.db2.gz AOEMCHUZCGNEBA-UHFFFAOYSA-N 0 3 582.738 3.345 1 0 KGAFHN CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C ZINC000084742043 562752225 /nfs/dbraw/zinc/75/22/25/562752225.db2.gz YDVBRBZYWYNERE-JQIPMYIQSA-N 0 3 513.098 3.419 1 0 KGAFHN CNCOc1cc(OC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567533 560070387 /nfs/dbraw/zinc/07/03/87/560070387.db2.gz UJASNWOTOXRZOZ-MLBDXMHCSA-N 0 3 536.581 3.365 1 0 biogenic,in-vitro KGAFHN 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CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2C[C@H](O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1 ZINC000095538492 562754853 /nfs/dbraw/zinc/75/48/53/562754853.db2.gz RPHMLZQVRGKSSS-AREMUKBSSA-N 0 3 792.903 3.088 1 0 KGAFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2C[C@@H](O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1 ZINC000095538493 562754879 /nfs/dbraw/zinc/75/48/79/562754879.db2.gz RPHMLZQVRGKSSS-SANMLTNESA-N 0 3 792.903 3.088 1 0 KGAFHN C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNc5ncc[nH]5)n(C)c4)n(C)c3)n(C)c2)n(C)c1 ZINC000095539927 562755380 /nfs/dbraw/zinc/75/53/80/562755380.db2.gz OJBDRQDIZOMINL-UHFFFAOYSA-N 0 3 747.615 3.210 1 0 KGAFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C ZINC000095542537 562756803 /nfs/dbraw/zinc/75/68/03/562756803.db2.gz RDPJHBHYTOFPKV-MYLSCTBDSA-N 0 3 720.857 3.231 1 0 KGAFHN 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/nfs/dbraw/zinc/75/80/71/562758071.db2.gz OVHRPNMDMSRUPA-YWJIICPSSA-N 0 3 733.900 3.458 1 0 KGAFHN N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000095547522 562758797 /nfs/dbraw/zinc/75/87/97/562758797.db2.gz USGGMEBKJSOXKM-DIGUPXIISA-N 0 3 558.723 3.066 1 0 KGAFHN N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ncccc21 ZINC000095547536 562758784 /nfs/dbraw/zinc/75/87/84/562758784.db2.gz ZLDSURZGXXZSFE-FMYROPPKSA-N 0 3 551.647 3.167 1 0 KGAFHN O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(F)cc3)c2)C[C@H]1C(=O)NCC(F)(F)F ZINC000095548339 562759318 /nfs/dbraw/zinc/75/93/18/562759318.db2.gz MDIRMTMAUIDUHR-KRXYOAFOSA-N 0 3 738.783 3.397 1 0 KGAFHN [NH3+]CCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])ccc1OCCCNc1ccc2c(n1)NCCC2 ZINC000095549049 562759726 /nfs/dbraw/zinc/75/97/26/562759726.db2.gz MKIOVSFGHYIVDB-LJAQVGFWSA-N 0 3 782.839 3.261 1 0 KGAFHN 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/nfs/dbraw/zinc/79/38/32/562793832.db2.gz ZABJYWYLRODREW-VXKWHMMOSA-N 0 3 501.023 3.065 1 0 KGAFHN COc1cc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc1C(=O)NC1CCN(C)CC1 ZINC000096271645 562793878 /nfs/dbraw/zinc/79/38/78/562793878.db2.gz JMBATVPHKFZTAF-UHFFFAOYSA-N 0 3 543.619 3.414 1 0 KGAFHN Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2c[nH]nc21 ZINC000096271995 562793981 /nfs/dbraw/zinc/79/39/81/562793981.db2.gz JJVAPHYEOZSKJZ-JGCGQSQUSA-N 0 3 638.817 3.452 1 0 KGAFHN Nc1cc(CN2CCC(C(=O)N3CCC(n4c5ccc(F)cc5n(-c5ccccn5)c4=O)CC3)CC2)ccn1 ZINC000096285304 562795469 /nfs/dbraw/zinc/79/54/69/562795469.db2.gz ILGIWHFMFHNSOO-UHFFFAOYSA-N 0 3 529.620 3.379 1 0 KGAFHN CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc32)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C ZINC000096285533 562795790 /nfs/dbraw/zinc/79/57/90/562795790.db2.gz QWYSUQIZLNHTSH-VFUKXHBFSA-N 0 3 645.576 3.017 1 0 KGAFHN 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QKPXPZYQPBWDHS-LSMDWJNFSA-N 0 3 534.701 3.368 1 0 KGAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)NCc1c[nH]c2ccccc12)C(C)(C)C ZINC000096910336 562800006 /nfs/dbraw/zinc/80/00/06/562800006.db2.gz NBGBDBYLJZYVJF-JBEHBBEPSA-N 0 3 517.674 3.308 1 0 KGAFHN CCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(N)=O ZINC000096915679 562801092 /nfs/dbraw/zinc/80/10/92/562801092.db2.gz JVVFPJAXGHKGDZ-MUFAAYGBSA-N 0 3 616.807 3.381 1 0 KGAFHN O=C(Cc1cccc(F)c1)NCCNC(=O)C1(NC(=O)c2ccc(C(F)(F)F)nc2)CCN(Cc2ccccc2)CC1 ZINC000096921954 562801609 /nfs/dbraw/zinc/80/16/09/562801609.db2.gz QAGJXNAWTWZBDS-UHFFFAOYSA-N 0 3 585.602 3.479 1 0 KGAFHN O=C(Cc1ccc(F)cc1)NCCNC(=O)C1(NC(=O)c2ccc(C(F)(F)F)nc2)CCN(Cc2ccccc2)CC1 ZINC000096921955 562801607 /nfs/dbraw/zinc/80/16/07/562801607.db2.gz RPKJBAHVEZNAFP-UHFFFAOYSA-N 0 3 585.602 3.479 1 0 KGAFHN COc1ccc(CC(=O)NCCNC(=O)C2(NC(=O)c3ccc(C(F)(F)F)nc3)CCN(Cc3ccccc3)CC2)cc1OC ZINC000096921956 562801640 /nfs/dbraw/zinc/80/16/40/562801640.db2.gz ZIKSYAODNSWNLO-UHFFFAOYSA-N 0 3 627.664 3.357 1 0 KGAFHN O=C(Cc1ccc(F)cc1)NCCNC(=O)C1(NC(=O)c2cccs2)CCN(Cc2ccccc2)CC1 ZINC000096921957 562801603 /nfs/dbraw/zinc/80/16/03/562801603.db2.gz KRJMWENBTQQNRV-UHFFFAOYSA-N 0 3 522.646 3.127 1 0 KGAFHN COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc([S@](C)=O)c(-c2cnn3ccccc23)n1 ZINC000096937805 562804377 /nfs/dbraw/zinc/80/43/77/562804377.db2.gz WALUXXPDOYDGOU-NUZWHEDLSA-N 0 3 505.604 3.337 1 0 KGAFHN COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc([S@@](C)=O)c(-c2cnn3ccccc23)n1 ZINC000096937806 562804363 /nfs/dbraw/zinc/80/43/63/562804363.db2.gz WALUXXPDOYDGOU-URRZWZKOSA-N 0 3 505.604 3.337 1 0 KGAFHN CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 ZINC000098208139 562805970 /nfs/dbraw/zinc/80/59/70/562805970.db2.gz TYXHMZBEDPKUQY-HDFVOGAFSA-N 0 3 587.765 3.332 1 0 in-vitro KGAFHN CCN[C@H]1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O ZINC000100014254 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ZINC000101378278 562810478 /nfs/dbraw/zinc/81/04/78/562810478.db2.gz KLHQJQIPLYZOOT-TTZMFTMZSA-N 0 3 533.591 3.471 1 0 KGAFHN O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCCN1CCCC1 ZINC000101394109 562810548 /nfs/dbraw/zinc/81/05/48/562810548.db2.gz LOJHKQZDDWPDJN-UHFFFAOYSA-N 0 3 562.667 3.042 1 0 KGAFHN COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4CC[C@H](NS(C)(=O)=O)CC4)n3)cc2CC1 ZINC000101423993 562810685 /nfs/dbraw/zinc/81/06/85/562810685.db2.gz LYLIFNOPVZHTGW-BGYRXZFFSA-N 0 3 523.103 3.193 1 0 KGAFHN COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4CC[C@@H](NS(C)(=O)=O)CC4)n3)cc2CC1 ZINC000101423994 562810651 /nfs/dbraw/zinc/81/06/51/562810651.db2.gz LYLIFNOPVZHTGW-MXVIHJGJSA-N 0 3 523.103 3.193 1 0 KGAFHN Cc1ccc([C@@]2(O)CC[C@@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 ZINC000101469142 562810870 /nfs/dbraw/zinc/81/08/70/562810870.db2.gz ANPZZLAVOITWAV-TZBSWOFLSA-N 0 3 504.553 3.160 1 0 KGAFHN CCOc1ccc([C@@]2(O)CC[C@@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 ZINC000101469149 562810841 /nfs/dbraw/zinc/81/08/41/562810841.db2.gz GBHFJHHZNPQVSF-XLGIIRLISA-N 0 3 534.579 3.250 1 0 KGAFHN CO[C@H]1C[C@H](OCCN2CCC[C@@H](COC(=O)c3ccccc3N3C(=O)C[C@@H](C)C3=O)C2)C[C@@H](OC)C1 ZINC000101645195 562811513 /nfs/dbraw/zinc/81/15/13/562811513.db2.gz ZVJDGFQQAMPVGR-CCSDVLNMSA-N 0 3 516.635 3.054 1 0 KGAFHN CO[C@H]1C[C@H](OCCN2CCC[C@@H](COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)C2)C[C@@H](OC)C1 ZINC000101645200 562811516 /nfs/dbraw/zinc/81/15/16/562811516.db2.gz ZVJDGFQQAMPVGR-JFDBCFPISA-N 0 3 516.635 3.054 1 0 KGAFHN CO[C@H]1C[C@H](OCCN2CCC[C@H](COC(=O)c3ccccc3N3C(=O)C[C@@H](C)C3=O)C2)C[C@@H](OC)C1 ZINC000101645205 562811492 /nfs/dbraw/zinc/81/14/92/562811492.db2.gz ZVJDGFQQAMPVGR-LILXYRQWSA-N 0 3 516.635 3.054 1 0 KGAFHN CO[C@H]1C[C@H](OCCN2CCC[C@H](COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)C2)C[C@@H](OC)C1 ZINC000101645210 562811531 /nfs/dbraw/zinc/81/15/31/562811531.db2.gz ZVJDGFQQAMPVGR-IACLWVNRSA-N 0 3 516.635 3.054 1 0 KGAFHN CCOc1ccc([C@@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 ZINC000102944752 562813655 /nfs/dbraw/zinc/81/36/55/562813655.db2.gz GBHFJHHZNPQVSF-DRLORSAXSA-N 0 3 534.579 3.250 1 0 KGAFHN Cc1ccc([C@@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 ZINC000102946390 562813679 /nfs/dbraw/zinc/81/36/79/562813679.db2.gz ANPZZLAVOITWAV-RQTOMXEWSA-N 0 3 504.553 3.160 1 0 KGAFHN CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 ZINC000103250127 562820169 /nfs/dbraw/zinc/82/01/69/562820169.db2.gz TYXHMZBEDPKUQY-PCWYLRNLSA-N 0 3 587.765 3.332 1 0 KGAFHN CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(C)n2)o1 ZINC000103266202 562822231 /nfs/dbraw/zinc/82/22/31/562822231.db2.gz TYZQHQRIQUPYRU-KRWDZBQOSA-N 0 3 555.087 3.103 1 0 KGAFHN CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(CC)n2)o1 ZINC000103266209 562822297 /nfs/dbraw/zinc/82/22/97/562822297.db2.gz GMHZLTVEAIGJJD-KRWDZBQOSA-N 0 3 569.114 3.357 1 0 KGAFHN CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)C[C@H]3C)c(C)n2)o1 ZINC000103266223 562822262 /nfs/dbraw/zinc/82/22/62/562822262.db2.gz RJGSIDJRNNLVKT-AEFFLSMTSA-N 0 3 569.114 3.491 1 0 KGAFHN CC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 ZINC000103266230 562822255 /nfs/dbraw/zinc/82/22/55/562822255.db2.gz JROWVCANYSYIFH-AEFFLSMTSA-N 0 3 524.073 3.400 1 0 KGAFHN C/C=C(\C)[C@H](CCN1CCC2(C[S@@](=O)c3ccccc32)CC1)CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000103274849 562823162 /nfs/dbraw/zinc/82/31/62/562823162.db2.gz PUBVOKHPVKINPE-XITHTVQLSA-N 0 3 504.722 3.168 1 0 KGAFHN C/C=C(\C)[C@H](CCN1CCC2(C[S@](=O)c3ccccc32)CC1)CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000103274852 562823148 /nfs/dbraw/zinc/82/31/48/562823148.db2.gz PUBVOKHPVKINPE-BOUYHRLSSA-N 0 3 504.722 3.168 1 0 KGAFHN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(-c2ccccc2)[nH]1)C(=O)NCc1ccccc1 ZINC000103298025 562824704 /nfs/dbraw/zinc/82/47/04/562824704.db2.gz 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524.618 3.233 1 0 KGAFHN CC(C)(C)CCN1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 ZINC000112940598 562825548 /nfs/dbraw/zinc/82/55/48/562825548.db2.gz UNFMZIRHCUDZDZ-IBGZPJMESA-N 0 3 500.665 3.383 1 0 KGAFHN CC(C)(C)CCN1CCC[C@@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 ZINC000112940601 562825558 /nfs/dbraw/zinc/82/55/58/562825558.db2.gz UNFMZIRHCUDZDZ-LJQANCHMSA-N 0 3 500.665 3.383 1 0 KGAFHN CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1 ZINC000113477641 562826529 /nfs/dbraw/zinc/82/65/29/562826529.db2.gz JGCBLHLFAFWUNH-UHFFFAOYSA-N 0 3 536.725 3.250 1 0 KGAFHN CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CC(C)(C)O)CC4)cn3)nc2n1C1CCCC1 ZINC000113526052 562826586 /nfs/dbraw/zinc/82/65/86/562826586.db2.gz MELBWWJCOAUKFK-UHFFFAOYSA-N 0 3 506.655 3.280 1 0 KGAFHN Cc1noc(C)c1CC(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)C[C@@H]1C)C2(C)C ZINC000114180326 562827751 /nfs/dbraw/zinc/82/77/51/562827751.db2.gz MUALRCZUJQNJGX-SJORKVTESA-N 0 3 527.670 3.188 1 0 KGAFHN 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OKBIPZYWYPWAND-VUMQFKOGSA-N 0 3 535.447 3.305 1 0 KGAFHN CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cncc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 ZINC000145626780 562837404 /nfs/dbraw/zinc/83/74/04/562837404.db2.gz DRIMAFXWWITGAX-GTJCPKOCSA-N 0 3 553.462 3.137 1 0 KGAFHN CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cc(Cl)ccn2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 ZINC000145721692 562837551 /nfs/dbraw/zinc/83/75/51/562837551.db2.gz DDOZHOLPFKQAEQ-CRYDRMAXSA-N 0 3 553.462 3.137 1 0 KGAFHN COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1nccc(Oc2cccc3c2C(=O)N(C)C3)n1 ZINC000146009689 562837979 /nfs/dbraw/zinc/83/79/79/562837979.db2.gz PZSDWXHBYDHHQD-UHFFFAOYSA-N 0 3 502.575 3.431 1 0 KGAFHN CN(C)CCOCC1CCN(c2nc(N3CC[C@H](C(N)=O)C3)nc3scc(-c4ccccc4)c32)CC1 ZINC000146509107 562838611 /nfs/dbraw/zinc/83/86/11/562838611.db2.gz KLTBWWIMYDQNNO-NRFANRHFSA-N 0 3 508.692 3.465 1 0 KGAFHN CN(C)CCOCC1CCN(c2nc(N3CC[C@@H](C(N)=O)C3)nc3scc(-c4ccccc4)c32)CC1 ZINC000146509330 562838634 /nfs/dbraw/zinc/83/86/34/562838634.db2.gz KLTBWWIMYDQNNO-OAQYLSRUSA-N 0 3 508.692 3.465 1 0 KGAFHN CCC[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 ZINC000146878280 562838883 /nfs/dbraw/zinc/83/88/83/562838883.db2.gz AXMHDGDAXHHFHE-BPTJMKCRSA-N 0 3 524.420 3.106 1 0 KGAFHN COc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2CC(N)=O)n1 ZINC000147850535 562839694 /nfs/dbraw/zinc/83/96/94/562839694.db2.gz UAFDWTTZIJTWGE-UHFFFAOYSA-N 0 3 514.552 3.470 1 0 KGAFHN CN(C)CCOc1ccc2c(c1)c(CC(=O)N1[C@@H]3C[C@@H]3C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O ZINC000148067278 562840076 /nfs/dbraw/zinc/84/00/76/562840076.db2.gz INXWTCYEKYNMTF-VEYWIMSWSA-N 0 3 556.038 3.149 1 0 KGAFHN CN(C)CCNCc1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1 ZINC000148123497 562840284 /nfs/dbraw/zinc/84/02/84/562840284.db2.gz NGYZEWVXKQXVIR-JPYJTQIMSA-N 0 3 576.048 3.273 1 0 KGAFHN CC(=O)c1cn(CC(=O)N2C[C@@](F)(CN)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 ZINC000148133548 562840265 /nfs/dbraw/zinc/84/02/65/562840265.db2.gz VRZDHQMNTIYONO-OFVILXPXSA-N 0 3 502.949 3.221 1 0 KGAFHN NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)Nc1cn(C(N)=O)c2ccccc12 ZINC000148155491 562840362 /nfs/dbraw/zinc/84/03/62/562840362.db2.gz UQOCPJMFGKJYEA-KUHUBIRLSA-N 0 3 504.469 3.429 1 0 KGAFHN COCCN[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C1 ZINC000148184420 562840456 /nfs/dbraw/zinc/84/04/56/562840456.db2.gz KQVUPYMTVWHLJS-CYFREDJKSA-N 0 3 529.012 3.158 1 0 KGAFHN Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1Nc1ncnc2cnc(N3CCCN(C)CC3)nc21 ZINC000148219569 562840621 /nfs/dbraw/zinc/84/06/21/562840621.db2.gz YPXAWERDSZSDEJ-UHFFFAOYSA-N 0 3 575.699 3.116 1 0 KGAFHN Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1Nc1ncnc2cnc(N3CCNCC3)nc21 ZINC000148251250 562840716 /nfs/dbraw/zinc/84/07/16/562840716.db2.gz XMKJEGWGXVQVRE-UHFFFAOYSA-N 0 3 516.513 3.004 1 0 KGAFHN NC[C@@]1(F)C[C@@H](C(=O)NCc2c(F)ccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1 ZINC000148290636 562840917 /nfs/dbraw/zinc/84/09/17/562840917.db2.gz KJDMICLXZUJHMT-MBSDFSHPSA-N 0 3 522.915 3.089 1 0 KGAFHN CNC[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1 ZINC000148353690 562841146 /nfs/dbraw/zinc/84/11/46/562841146.db2.gz ASMBSIFYJHKEKA-CYFREDJKSA-N 0 3 518.952 3.211 1 0 KGAFHN COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCCN2CCCC2=O)n1 ZINC000148459788 562841377 /nfs/dbraw/zinc/84/13/77/562841377.db2.gz XIWRKNQYDLSGCU-UHFFFAOYSA-N 0 3 536.555 3.073 1 0 KGAFHN CN(C)[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1 ZINC000148519303 562841491 /nfs/dbraw/zinc/84/14/91/562841491.db2.gz PPBRIGWIDSBGOG-YWZLYKJASA-N 0 3 500.962 3.213 1 0 KGAFHN C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(=O)(=O)CCO ZINC000149176844 562842377 /nfs/dbraw/zinc/84/23/77/562842377.db2.gz XQMOXTIXSKOQJT-LCNIEQOASA-N 0 3 548.587 3.430 1 0 KGAFHN C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cn(C4CCC4)cn3)n[nH]c2C1(C)C ZINC000149485071 562842714 /nfs/dbraw/zinc/84/27/14/562842714.db2.gz SELZCIIRRBGIGI-SFHVURJKSA-N 0 3 524.670 3.187 1 0 KGAFHN C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3coc(C4CC4)n3)n[nH]c2C1(C)C ZINC000149490480 562842696 /nfs/dbraw/zinc/84/26/96/562842696.db2.gz OMOISPRVIXHSFF-INIZCTEOSA-N 0 3 511.627 3.131 1 0 KGAFHN C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3ccc(Cl)cn3)n[nH]c2C1(C)C ZINC000149530510 562842683 /nfs/dbraw/zinc/84/26/83/562842683.db2.gz NUGXELBOVUZROZ-INIZCTEOSA-N 0 3 516.046 3.314 1 0 KGAFHN Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)cs1 ZINC000149539962 562842704 /nfs/dbraw/zinc/84/27/04/562842704.db2.gz RKSIPXXWDSZJBI-HNNXBMFYSA-N 0 3 501.657 3.030 1 0 KGAFHN COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H](OC(=O)[C@@H](N)C(C)C)C1 ZINC000163589473 562849363 /nfs/dbraw/zinc/84/93/63/562849363.db2.gz YWWUXDKBDZZVAB-XJYHXZFBSA-N 0 3 651.164 3.424 1 0 KGAFHN [NH3+]CCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c([O-])c(Br)c1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 ZINC000164254023 562849561 /nfs/dbraw/zinc/84/95/61/562849561.db2.gz GSOATEFLZUCBES-AJQTZOPKSA-N 0 3 883.643 3.236 1 0 KGAFHN Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N(C)C)CC4)c2)cc1 ZINC000167965423 562851147 /nfs/dbraw/zinc/85/11/47/562851147.db2.gz MDMDDLBGJKODKN-NRFANRHFSA-N 0 3 516.631 3.028 1 0 KGAFHN CN1CCN(CCCCNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)Nc2ccc(Br)cc2)C32CC2)CC1 ZINC000168453325 562851414 /nfs/dbraw/zinc/85/14/14/562851414.db2.gz LMRPYSPIPOVVKQ-KAOXLYBCSA-N 0 3 515.496 3.360 1 0 KGAFHN CN1CCN(CCCNC(=O)[C@@H]2[C@H]3CC[C@@H]([C@H]2C(=O)Nc2ccc(Br)cc2)C32CC2)CC1 ZINC000168514435 562851447 /nfs/dbraw/zinc/85/14/47/562851447.db2.gz QDGUYKYFIDZWDA-CIAFKFPVSA-N 0 3 503.485 3.194 1 0 KGAFHN COC(=O)c1ccc(C[NH2+]C2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN([O-])C=O)C(C)(C)C)CC2)cc1 ZINC000168790822 562851548 /nfs/dbraw/zinc/85/15/48/562851548.db2.gz QZGSICYLOWPWMP-AOYPEHQESA-N 0 3 558.720 3.129 1 0 KGAFHN CCCN1CC[C@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1 ZINC000169291079 562851878 /nfs/dbraw/zinc/85/18/78/562851878.db2.gz DTVGIALKWCQVQS-GOTSBHOMSA-N 0 3 537.652 3.498 1 0 KGAFHN CCCN1CC[C@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1 ZINC000169291773 562851958 /nfs/dbraw/zinc/85/19/58/562851958.db2.gz QCBRPSGOJNPXNN-GOTSBHOMSA-N 0 3 537.652 3.498 1 0 KGAFHN CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C@@H](Cc3cc(F)c(N)c(O[C@H](CO)C(F)(F)F)c3)[C@@H]2O)c1 ZINC000169300296 562852792 /nfs/dbraw/zinc/85/27/92/562852792.db2.gz KVJZSBQIJYQMHT-STZPNVHWSA-N 0 3 546.627 3.448 1 0 KGAFHN CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)COC[C@@H]3[C@@H]2c2ccc([S@@](C)=O)cc2)CC1 ZINC000169306386 562853568 /nfs/dbraw/zinc/85/35/68/562853568.db2.gz KNSWALGXILFJCS-PYDLJFPISA-N 0 3 554.782 3.242 1 0 KGAFHN COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1 ZINC000169310618 562854904 /nfs/dbraw/zinc/85/49/04/562854904.db2.gz BKFLJXMODULWTK-UHFFFAOYSA-N 0 3 625.174 3.365 1 0 KGAFHN CC(=O)Nc1ccc2c(c1)c([O-])c(CCCN1CCN(c3ccccc3)CC1)c(=O)n2CCC[NH+](C)C ZINC000169319141 562856159 /nfs/dbraw/zinc/85/61/59/562856159.db2.gz WUCDOPSJVNHBEN-RUZDIDTESA-N 0 3 505.663 3.345 1 0 KGAFHN CC(=O)Nc1ccc2c(c1)c([O-])c(CCCN1CCN(c3ccccc3)CC1)c(=O)n2CCC[NH+](C)C ZINC000169319143 562856175 /nfs/dbraw/zinc/85/61/75/562856175.db2.gz WUCDOPSJVNHBEN-VWLOTQADSA-N 0 3 505.663 3.345 1 0 KGAFHN COc1cc2c([O-])c(CCCN3CCN(c4ccccc4)CC3)c(=O)n(CCC[NH+](C)C)c2cc1OC ZINC000169319146 562856181 /nfs/dbraw/zinc/85/61/81/562856181.db2.gz MDNLKRICVQXDFD-QHCPKHFHSA-N 0 3 508.663 3.403 1 0 KGAFHN COc1cc2c([O-])c(CCCN3CCN(c4ccccc4)CC3)c(=O)n(CCC[NH+](C)C)c2cc1OC ZINC000169319148 562856184 /nfs/dbraw/zinc/85/61/84/562856184.db2.gz MDNLKRICVQXDFD-HSZRJFAPSA-N 0 3 508.663 3.403 1 0 KGAFHN C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 ZINC000169321162 562856552 /nfs/dbraw/zinc/85/65/52/562856552.db2.gz XPVYVIWUVHFYBC-ADUSHDQVSA-N 0 3 551.647 3.495 1 0 KGAFHN N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 ZINC000169321204 562856603 /nfs/dbraw/zinc/85/66/03/562856603.db2.gz CEGRLYSQYGXBTQ-MHDHXZMLSA-N 0 3 617.710 3.441 1 0 KGAFHN COc1ccc(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1N ZINC000169323602 562857132 /nfs/dbraw/zinc/85/71/32/562857132.db2.gz HCHVSHJCPSYMGE-GOSISDBHSA-N 0 3 547.572 3.100 1 0 KGAFHN COc1ccc(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1N ZINC000169323603 562857135 /nfs/dbraw/zinc/85/71/35/562857135.db2.gz HCHVSHJCPSYMGE-SFHVURJKSA-N 0 3 547.572 3.100 1 0 KGAFHN CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccc(F)c(F)c4)cn32)C2CCCCC2)CC1 ZINC000169325502 562857636 /nfs/dbraw/zinc/85/76/36/562857636.db2.gz HEMOXCULECZESD-WIOPSUGQSA-N 0 3 513.633 3.420 1 0 KGAFHN CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N(C)C)[C@@H]1O)[C@@H]32 ZINC000169328034 562858229 /nfs/dbraw/zinc/85/82/29/562858229.db2.gz RKMLQQBFLFIQNJ-ICJOCJBCSA-N 0 3 781.995 3.335 1 0 KGAFHN COc1cc(N2CCN(C)CC2)ccc1-c1nc2c(ncc(Cl)c2N[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(N)=O)[nH]1 ZINC000169329262 562858509 /nfs/dbraw/zinc/85/85/09/562858509.db2.gz MZGDIKYASHMRSG-UGCQDJOBSA-N 0 3 508.026 3.127 1 0 KGAFHN COc1cc(CN2CCN(C)CC2)ccc1-c1nc2c(ncc(Cl)c2N[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(N)=O)[nH]1 ZINC000169329265 562858491 /nfs/dbraw/zinc/85/84/91/562858491.db2.gz CAIAMTHZGVFCNA-XKPGHWPRSA-N 0 3 522.053 3.122 1 0 KGAFHN COc1cc(CN2CCN(C)CC2)ccc1-c1nc2ncc(Cl)c(N[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C(N)=O)c2[nH]1 ZINC000169329265 562858490 /nfs/dbraw/zinc/85/84/90/562858490.db2.gz CAIAMTHZGVFCNA-XKPGHWPRSA-N 0 3 522.053 3.122 1 0 KGAFHN COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@@H]5CCO5)C4)c(=O)c3n2)c1 ZINC000169329325 562858519 /nfs/dbraw/zinc/85/85/19/562858519.db2.gz VSUOMXAZFZVBJV-REWPJTCUSA-N 0 3 500.603 3.462 1 0 KGAFHN COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCO5)C4)c(=O)c3n2)c1 ZINC000169329326 562858486 /nfs/dbraw/zinc/85/84/86/562858486.db2.gz VSUOMXAZFZVBJV-NZQKXSOJSA-N 0 3 500.603 3.462 1 0 KGAFHN NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)[O-])c1cccc2ccccc21)c1cccc2ccccc21 ZINC000169330893 562858779 /nfs/dbraw/zinc/85/87/79/562858779.db2.gz VWRUPGVCGZKDHX-KCHLEUMXSA-N 0 3 568.678 3.463 1 0 KGAFHN N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000169330899 562858872 /nfs/dbraw/zinc/85/88/72/562858872.db2.gz SNAOCLZEABCIRL-QKDODKLFSA-N 0 3 516.642 3.169 1 0 KGAFHN N[C@@H](CCCC[NH3+])C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000169330901 562858874 /nfs/dbraw/zinc/85/88/74/562858874.db2.gz SNAOCLZEABCIRL-VJGNERBWSA-N 0 3 516.642 3.169 1 0 KGAFHN O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1 ZINC000169341275 562860777 /nfs/dbraw/zinc/86/07/77/562860777.db2.gz XATNEAMXYXBFBX-HJGLZJKISA-N 0 3 500.595 3.323 1 0 KGAFHN O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1CCc1ccccc1 ZINC000169341287 562860793 /nfs/dbraw/zinc/86/07/93/562860793.db2.gz ASWPFFLMSHOYIM-NLIGWKNISA-N 0 3 514.622 3.366 1 0 KGAFHN COc1ccc(-n2cc(-c3cncn3C)nn2)cc1C(=O)NCCCCN1CCc2cc(OC)c(OC)cc2C1 ZINC000169344545 562861421 /nfs/dbraw/zinc/86/14/21/562861421.db2.gz DHBXXQLHAFZLFT-UHFFFAOYSA-N 0 3 545.644 3.262 1 0 KGAFHN COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(CN(C)C)nn3)ccc1OCCF)CC2 ZINC000169344549 562861430 /nfs/dbraw/zinc/86/14/30/562861430.db2.gz LPNZKYXKEKMCLP-UHFFFAOYSA-N 0 3 554.667 3.263 1 0 KGAFHN CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc4[nH]cc(C)c43)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169347884 562862085 /nfs/dbraw/zinc/86/20/85/562862085.db2.gz DXSLUHIZCAMHTD-SETSBSEESA-N 0 3 584.787 3.264 1 0 KGAFHN COC(=O)C[C@H](N)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1 ZINC000169348471 562862266 /nfs/dbraw/zinc/86/22/66/562862266.db2.gz VIVSQIXPRYNJAE-NDEPHWFRSA-N 0 3 542.680 3.257 1 0 KGAFHN COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1 ZINC000169352808 562863194 /nfs/dbraw/zinc/86/31/94/562863194.db2.gz HEFPHMTUEOVBMD-VWLOTQADSA-N 0 3 566.699 3.252 1 0 KGAFHN CC(=O)c1ccc(-c2cn(C3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)cc1 ZINC000169353844 562863608 /nfs/dbraw/zinc/86/36/08/562863608.db2.gz APKVJMCUTRTODB-AREMUKBSSA-N 0 3 507.545 3.242 1 0 KGAFHN CC(=O)c1ccc(-c2cn(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)cc1 ZINC000169353845 562863595 /nfs/dbraw/zinc/86/35/95/562863595.db2.gz APKVJMCUTRTODB-SANMLTNESA-N 0 3 507.545 3.242 1 0 KGAFHN CN(C)c1ccc(-c2cn(C3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)cc1 ZINC000169353847 562863605 /nfs/dbraw/zinc/86/36/05/562863605.db2.gz UJVARDMWLQCUSW-AREMUKBSSA-N 0 3 508.577 3.106 1 0 KGAFHN CN(C)c1ccc(-c2cn(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nn2)cc1 ZINC000169353848 562863611 /nfs/dbraw/zinc/86/36/11/562863611.db2.gz UJVARDMWLQCUSW-SANMLTNESA-N 0 3 508.577 3.106 1 0 KGAFHN CS(=O)(=O)c1ccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1 ZINC000169354653 562863686 /nfs/dbraw/zinc/86/36/86/562863686.db2.gz WDQQGNUJUAWECX-ONBPZOJHSA-N 0 3 500.636 3.355 1 0 KGAFHN CS(=O)(=O)c1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1 ZINC000169354655 562863692 /nfs/dbraw/zinc/86/36/92/562863692.db2.gz WDQQGNUJUAWECX-FKCDAAJZSA-N 0 3 500.636 3.355 1 0 KGAFHN Cc1cc(N2CCN(Cc3ccccc3)[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1 ZINC000169355051 562863715 /nfs/dbraw/zinc/86/37/15/562863715.db2.gz DVUZLCFDNOGYKM-DEOSSOPVSA-N 0 3 525.613 3.097 1 0 KGAFHN CC[C@H]1CN(c2nc(N)c(C(=O)NC[C@H](C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000169356605 562863867 /nfs/dbraw/zinc/86/38/67/562863867.db2.gz GLFHPZGUFITFSB-PXNSSMCTSA-N 0 3 550.535 3.041 1 0 KGAFHN 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3.465 1 0 KGAFHN O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H]3COc4ccccc4O3)s2)s1)C1COc2ccccc2O1 ZINC000169697718 562866595 /nfs/dbraw/zinc/86/65/95/562866595.db2.gz POOBMCCSSJOLFL-WOJBJXKFSA-N 0 3 612.715 3.465 1 0 KGAFHN O=C(Cc1ccccc1)Nc1nnc(CCNCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 ZINC000169697913 562866715 /nfs/dbraw/zinc/86/67/15/562866715.db2.gz HEFOLHXNZZIZFB-UHFFFAOYSA-N 0 3 507.645 3.127 1 0 KGAFHN N[C@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](N)c3ccccc3)s2)s1)c1ccccc1 ZINC000169697947 562866741 /nfs/dbraw/zinc/86/67/41/562866741.db2.gz VJXBEJWMWIMCGK-PMACEKPBSA-N 0 3 554.727 3.185 1 0 KGAFHN N[C@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](N)c3ccccc3)s2)s1)c1ccccc1 ZINC000169697967 562866775 /nfs/dbraw/zinc/86/67/75/562866775.db2.gz FUDOOJFACOTHDC-PMACEKPBSA-N 0 3 522.660 3.232 1 0 KGAFHN C[C@H]1CN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2CC(F)(F)F)CCN1 ZINC000169699351 562867567 /nfs/dbraw/zinc/86/75/67/562867567.db2.gz POQQJOGXPLNOOW-JTQLQIEISA-N 0 3 501.485 3.480 1 0 KGAFHN 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Cn1cnc(S(=O)(=O)[N-]CC(=O)Nc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)[NH2+]CC3)c1 ZINC000169710791 562870713 /nfs/dbraw/zinc/87/07/13/562870713.db2.gz AKPAWWJWAAXTNB-DEOSSOPVSA-N 0 3 514.051 3.299 1 0 KGAFHN Cn1cnc(S(=O)(=O)[N-]CC(=O)Nc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)[NH2+]CC3)c1 ZINC000169710792 562870724 /nfs/dbraw/zinc/87/07/24/562870724.db2.gz AKPAWWJWAAXTNB-XMMPIXPASA-N 0 3 514.051 3.299 1 0 KGAFHN Cn1cc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000169710793 562870715 /nfs/dbraw/zinc/87/07/15/562870715.db2.gz JRRUCSDRVUIDSF-DEOSSOPVSA-N 0 3 514.051 3.299 1 0 KGAFHN Cn1cc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000169710794 562870749 /nfs/dbraw/zinc/87/07/49/562870749.db2.gz JRRUCSDRVUIDSF-XMMPIXPASA-N 0 3 514.051 3.299 1 0 KGAFHN Cc1cc(CN2CC[C@@](C)(O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711470 562870893 /nfs/dbraw/zinc/87/08/93/562870893.db2.gz WCJMNHMPTCQAEU-RUZDIDTESA-N 0 3 527.419 3.128 1 0 KGAFHN Cc1cc(CN2CC[C@](C)(O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711471 562870916 /nfs/dbraw/zinc/87/09/16/562870916.db2.gz WCJMNHMPTCQAEU-VWLOTQADSA-N 0 3 527.419 3.128 1 0 KGAFHN Cc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711477 562870874 /nfs/dbraw/zinc/87/08/74/562870874.db2.gz OUZNKFDAVPGINF-NRFANRHFSA-N 0 3 527.419 3.128 1 0 KGAFHN CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4cnn(C5CCN(C[C@@H](C)O)CC5)c4)c3)c(OC)cc21 ZINC000169711533 562871005 /nfs/dbraw/zinc/87/10/05/562871005.db2.gz LHVWVEZQMUSHBI-GOSISDBHSA-N 0 3 547.616 3.491 1 0 KGAFHN CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4cnn(C5CCN(C[C@H](C)O)CC5)c4)c3)c(OC)cc21 ZINC000169711534 562871000 /nfs/dbraw/zinc/87/10/00/562871000.db2.gz LHVWVEZQMUSHBI-SFHVURJKSA-N 0 3 547.616 3.491 1 0 KGAFHN CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@]5(C)CN(C)C[C@@](C)(C4)C5O)cn3)nc2n1C1CCCC1 ZINC000199155364 562872911 /nfs/dbraw/zinc/87/29/11/562872911.db2.gz NOQXAFAVXPNLLW-LHWHBECUSA-N 0 3 560.703 3.162 1 0 KGAFHN Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CC[C@H](F)C2)CC3)c1 ZINC000199681094 562873052 /nfs/dbraw/zinc/87/30/52/562873052.db2.gz UUNADMWTAYBZLA-UCGXPXSYSA-N 0 3 512.651 3.462 1 0 KGAFHN Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CC[C@H](F)C2)CC3)c1 ZINC000199681117 562873038 /nfs/dbraw/zinc/87/30/38/562873038.db2.gz UUNADMWTAYBZLA-HRNNMHKYSA-N 0 3 512.651 3.462 1 0 KGAFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@H](Cc2cccc(C(F)(F)F)c2)[C@H]([NH3+])CC3)c1 ZINC000199978387 562873228 /nfs/dbraw/zinc/87/32/28/562873228.db2.gz XKYMEOJCQGGMAS-FCHUYYIVSA-N 0 3 508.566 3.396 1 0 KGAFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@@H](Cc2cccc(C(F)(F)F)c2)[C@H]([NH3+])CC3)c1 ZINC000199978414 562873253 /nfs/dbraw/zinc/87/32/53/562873253.db2.gz XKYMEOJCQGGMAS-FGZHOGPDSA-N 0 3 508.566 3.396 1 0 KGAFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@H](Cc2cccc(C(F)(F)F)c2)[C@@H]([NH3+])CC3)c1 ZINC000199978442 562873251 /nfs/dbraw/zinc/87/32/51/562873251.db2.gz XKYMEOJCQGGMAS-VXKWHMMOSA-N 0 3 508.566 3.396 1 0 KGAFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@@H](Cc2cccc(C(F)(F)F)c2)[C@@H]([NH3+])CC3)c1 ZINC000199978471 562873262 /nfs/dbraw/zinc/87/32/62/562873262.db2.gz XKYMEOJCQGGMAS-YADHBBJMSA-N 0 3 508.566 3.396 1 0 KGAFHN COc1cc(C2=C(c3cn(CCCNC(=O)[C@@H](N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC ZINC000200626296 562873385 /nfs/dbraw/zinc/87/33/85/562873385.db2.gz JZBWCAHLSGAKDG-NRFANRHFSA-N 0 3 548.640 3.114 1 0 KGAFHN COc1cc(C2=C(c3cn(CCCNC(=O)[C@H](N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC ZINC000200626327 562873374 /nfs/dbraw/zinc/87/33/74/562873374.db2.gz JZBWCAHLSGAKDG-OAQYLSRUSA-N 0 3 548.640 3.114 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000201070466 562873482 /nfs/dbraw/zinc/87/34/82/562873482.db2.gz QWAXKHKRTORLEM-DSJYZMGYSA-N 0 3 670.855 3.092 1 0 KGAFHN CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000201070503 562873493 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562778150 /nfs/dbraw/zinc/77/81/50/562778150.db2.gz CDDVQLFIGWDKFX-SAHWJRBASA-N 0 3 543.608 3.429 3 0 KGAFHN CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](CC(C)C)N(CCc2ccccc2)C(=O)C1=O ZINC000095600096 562778630 /nfs/dbraw/zinc/77/86/30/562778630.db2.gz HYMXCBLZZXULJR-YRCZKMHPSA-N 0 3 659.872 3.469 3 0 KGAFHN CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C(=O)C1=O ZINC000169304046 562853283 /nfs/dbraw/zinc/85/32/83/562853283.db2.gz WXOXEKWPXBNBFL-BBACVFHCSA-N 0 3 709.888 3.371 3 0 KGAFHN CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253621042 562881943 /nfs/dbraw/zinc/88/19/43/562881943.db2.gz UIMNSFHMDZUYPC-AFRDOISBSA-N 0 3 573.532 3.329 3 0 KGAFHN CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253621043 562881947 /nfs/dbraw/zinc/88/19/47/562881947.db2.gz UIMNSFHMDZUYPC-HOZMCVABSA-N 0 3 573.532 3.329 3 0 KGAFHN 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