smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)ccc1N1CC[NH2+]CC1 ZINC000021664336 523996681 /nfs/dbraw/zinc/99/66/81/523996681.db2.gz RWWAZXHWSALVQD-AWEZNQCLSA-N 0 3 468.982 3.218 10 0 JGAEHN Cc1cc(CNC(=O)[C@@H]2CCC[C@@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)no1 ZINC000096113484 560061270 /nfs/dbraw/zinc/06/12/70/560061270.db2.gz BZSCBQPNVWUDDP-IEBWSBKVSA-N 0 3 466.504 3.425 10 0 biogenic JGAEHN Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12 ZINC000000595524 562918283 /nfs/dbraw/zinc/91/82/83/562918283.db2.gz MFORNGKVWCJAME-UHFFFAOYSA-N 0 3 467.574 3.024 10 0 JGAEHN COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c(C)c1C ZINC000049037058 563199084 /nfs/dbraw/zinc/19/90/84/563199084.db2.gz IWZLLIVKKQKUDI-OAQYLSRUSA-N 0 3 471.623 3.157 10 0 JGAEHN Cc1cc(N2CCNCC2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000049088880 563201688 /nfs/dbraw/zinc/20/16/88/563201688.db2.gz UIUYQDFIVJOTTH-OAQYLSRUSA-N 0 3 478.984 3.435 10 0 JGAEHN CCCCN(CC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759057 194395420 /nfs/dbraw/zinc/39/54/20/194395420.db2.gz INTSWFQXLZYNGR-UHFFFAOYSA-N 0 3 472.449 3.149 10 0 JGAEHN Cc1ccc(S(=O)(=O)N2CCC(CC(=O)NCCCN3CCc4ccccc4C3)CC2)cc1 ZINC000033254577 525522360 /nfs/dbraw/zinc/52/23/60/525522360.db2.gz FSTYQUBJMXWJKG-UHFFFAOYSA-N 0 3 469.651 3.350 10 0 JGAEHN O=C([C@H]1CC=CCC1)N1CCC([C@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 ZINC000012244248 526531133 /nfs/dbraw/zinc/53/11/33/526531133.db2.gz UHDJNQXMYXDQIJ-FIPFOOKPSA-N 0 3 478.637 3.210 10 0 JGAEHN O=C(N[C@@H]1CN(Cc2ccc(F)cc2)CCC[C@H]1O)c1ccc(OCCN2CCCC2)cc1 ZINC000012480568 526958504 /nfs/dbraw/zinc/95/85/04/526958504.db2.gz ONAJGDUBHLCUDX-JWQCQUIFSA-N 0 3 455.574 3.056 10 0 biogenic JGAEHN Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCCN(C)C)N(Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000011880260 555848222 /nfs/dbraw/zinc/84/82/22/555848222.db2.gz AMZKSPOLVRJKFX-MOPGFXCFSA-N 0 3 467.561 3.217 10 0 JGAEHN COc1ccccc1C(=O)N1CCc2nc(N3CCN(C4CCCCC4)CC3)nc(N(C)C)c2C1 ZINC000034676799 569641639 /nfs/dbraw/zinc/64/16/39/569641639.db2.gz UGDXICUTNVVHQZ-UHFFFAOYSA-N 0 3 478.641 3.204 10 0 JGAEHN C[C@@H]1CCCN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000002496525 194162099 /nfs/dbraw/zinc/16/20/99/194162099.db2.gz AGRWDZQJJIZCCU-OAHLLOKOSA-N 0 3 484.460 3.149 10 0 JGAEHN CC(C)Cn1c2nnc(CCC(=O)N3CCN(C4CCCCC4)CC3)n2c2ccccc2c1=O ZINC000020378304 519491501 /nfs/dbraw/zinc/49/15/01/519491501.db2.gz GKXZZJLFJRPISS-UHFFFAOYSA-N 0 3 464.614 3.110 10 0 JGAEHN Cc1ccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)s1 ZINC000014878704 526086948 /nfs/dbraw/zinc/08/69/48/526086948.db2.gz DBDSLJCGQHEWAN-SANMLTNESA-N 0 3 482.650 3.394 10 0 JGAEHN Cc1ccc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)s1 ZINC000014878705 526087736 /nfs/dbraw/zinc/08/77/36/526087736.db2.gz DBDSLJCGQHEWAN-AREMUKBSSA-N 0 3 482.650 3.394 10 0 JGAEHN CN(C)c1cccc(NC(=O)CC[C@H]2CN(Cc3ccncc3)CC[C@H]2N2CCOCC2)c1 ZINC000019731266 556362688 /nfs/dbraw/zinc/36/26/88/556362688.db2.gz UYDZVQPWAOPZIX-WIOPSUGQSA-N 0 3 451.615 3.089 10 0 JGAEHN COCCNC(=O)[C@@H]1C[C@@H](NCc2cccc(C(F)(F)F)c2)CN1C1Cc2ccccc2C1 ZINC000032547823 556444260 /nfs/dbraw/zinc/44/42/60/556444260.db2.gz XJTLQXAODKTZIS-GGAORHGYSA-N 0 3 461.528 3.168 10 0 JGAEHN CC(C)(C)OC(=O)[C@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C ZINC000088265329 569717991 /nfs/dbraw/zinc/71/79/91/569717991.db2.gz LLEPKFITUHEOIF-XDWAVFMPSA-N 0 3 463.663 3.394 10 0 JGAEHN CCCN(CCC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759054 194395394 /nfs/dbraw/zinc/39/53/94/194395394.db2.gz REHUIYYPQCQKCF-UHFFFAOYSA-N 0 3 472.449 3.149 10 0 JGAEHN CC1CCN(c2ccc(C(=O)NCCN3CCCC3)cc2S(=O)(=O)N2CCC(C)CC2)CC1 ZINC000033053359 521038788 /nfs/dbraw/zinc/03/87/88/521038788.db2.gz INPWWKRDKWDPSU-UHFFFAOYSA-N 0 3 476.687 3.169 10 0 JGAEHN Cc1cccc(N2CCN(CCCNC(=O)C3CCN(c4nccc(C)n4)CC3)C[C@@H]2C)c1 ZINC000065001828 524556685 /nfs/dbraw/zinc/55/66/85/524556685.db2.gz WDQYPZNJDNXONQ-QFIPXVFZSA-N 0 3 450.631 3.027 10 0 JGAEHN C[C@H]1CCCCN1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831331 555533118 /nfs/dbraw/zinc/53/31/18/555533118.db2.gz ZXGYQCVRHSIEJB-IBGZPJMESA-N 0 3 490.583 3.155 10 0 JGAEHN CCN1CCN(c2ccc(NC(=O)c3ccccc3I)cc2N)CC1 ZINC000226263352 570037408 /nfs/dbraw/zinc/03/74/08/570037408.db2.gz LXQPNYLRFAOMFC-UHFFFAOYSA-N 0 3 450.324 3.268 10 0 JGAEHN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCC(C)CC3)c21 ZINC000004758306 194395144 /nfs/dbraw/zinc/39/51/44/194395144.db2.gz IODMGZFCXFBYQM-UHFFFAOYSA-N 0 3 472.449 3.149 10 0 JGAEHN COc1ccccc1CNC(=O)CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCN(C)CC1 ZINC000020918502 195247204 /nfs/dbraw/zinc/24/72/04/195247204.db2.gz LVANFDASUQEWGC-IZZNHLLZSA-N 0 3 464.654 3.230 10 0 JGAEHN O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(F)c(F)c2)CN1C1Cc2ccccc2C1 ZINC000032511820 556443886 /nfs/dbraw/zinc/44/38/86/556443886.db2.gz IDGVEOZTXRUALB-NVQXNPDNSA-N 0 3 462.544 3.376 10 0 JGAEHN CN(Cc1ccc(I)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000028570958 563070856 /nfs/dbraw/zinc/07/08/56/563070856.db2.gz VDBLUAHBFVLQSJ-IBGZPJMESA-N 0 3 484.288 3.181 10 0 JGAEHN COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC ZINC000036382100 563127947 /nfs/dbraw/zinc/12/79/47/563127947.db2.gz LDFAJFPHFKEJOI-UHFFFAOYSA-N 0 3 476.625 3.475 10 0 JGAEHN CCN1CCN(c2ccc(N)cc2NC(=O)c2ccc(I)cc2)CC1 ZINC000226258983 570037347 /nfs/dbraw/zinc/03/73/47/570037347.db2.gz BGYRJABLPLYGBW-UHFFFAOYSA-N 0 3 450.324 3.268 10 0 JGAEHN CC1CCN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1 ZINC000002496517 194162221 /nfs/dbraw/zinc/16/22/21/194162221.db2.gz ANBOIYVHIGBSGI-UHFFFAOYSA-N 0 3 484.460 3.149 10 0 JGAEHN COc1cc(Br)cc(CNCCSc2nnnn2-c2ccccc2)c1OC ZINC000020933892 195252255 /nfs/dbraw/zinc/25/22/55/195252255.db2.gz WYVUBHBBDMVHEH-UHFFFAOYSA-N 0 3 450.362 3.324 10 0 JGAEHN O=C([C@H]1CC=CCC1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 ZINC000012244249 526530641 /nfs/dbraw/zinc/53/06/41/526530641.db2.gz UHDJNQXMYXDQIJ-NEKDWFFYSA-N 0 3 478.637 3.210 10 0 JGAEHN O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(-c2ccc(N3CCOCC3)nn2)c1 ZINC000033272186 527530192 /nfs/dbraw/zinc/53/01/92/527530192.db2.gz HXNLZSONJDQAJK-UHFFFAOYSA-N 0 3 457.578 3.375 10 0 JGAEHN COc1ccccc1N1C(=O)C2[C@H](C1=O)[C@@H](c1ccccc1F)NN2C(=O)c1ccc(C)cc1 ZINC000013496431 555411726 /nfs/dbraw/zinc/41/17/26/555411726.db2.gz RCDOLZWERHGXIU-ZLNRFVROSA-N 0 3 459.477 3.403 10 0 JGAEHN CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC ZINC000002021777 562924569 /nfs/dbraw/zinc/92/45/69/562924569.db2.gz JCBGKPTVKBFSNZ-JTQLQIEISA-N 0 3 450.171 3.443 10 0 JGAEHN CCN1CCC[C@@H]1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC ZINC000002021779 562924550 /nfs/dbraw/zinc/92/45/50/562924550.db2.gz JCBGKPTVKBFSNZ-SNVBAGLBSA-N 0 3 450.171 3.443 10 0 JGAEHN CC(C)(C)OC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C ZINC000088265334 569718036 /nfs/dbraw/zinc/71/80/36/569718036.db2.gz LLEPKFITUHEOIF-YMQHIKHWSA-N 0 3 463.663 3.394 10 0 JGAEHN CN(C)CCNC(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C ZINC000004222544 194385117 /nfs/dbraw/zinc/38/51/17/194385117.db2.gz JLBLIGKVPMDVRU-LUDSIQSGSA-N 0 3 477.696 3.355 10 0 biogenic JGAEHN C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC(C(=O)NCCN4CCCCC4)CC3)c2C1=O ZINC000012726892 195097612 /nfs/dbraw/zinc/09/76/12/195097612.db2.gz QNHHZCFQEUJTPU-SFHVURJKSA-N 0 3 495.649 3.319 10 0 JGAEHN CCCOc1c(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Br)cc1OC ZINC000020934251 195252095 /nfs/dbraw/zinc/25/20/95/195252095.db2.gz UTHKZAHRRVJMFV-UHFFFAOYSA-N 0 3 457.390 3.226 10 0 JGAEHN COc1ccc2c(c1)c(NC(C)=O)c1n2C[C@@](C)(C(=O)NC2CCC(C)CC2)N(CCN(C)C)C1=O ZINC000021866027 525602604 /nfs/dbraw/zinc/60/26/04/525602604.db2.gz JTOLGDGQDNPZCI-OFBGADOGSA-N 0 3 497.640 3.079 10 0 JGAEHN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCCCC3)c21 ZINC000002459239 554222618 /nfs/dbraw/zinc/22/26/18/554222618.db2.gz LSOYMVSGQYIVOH-UHFFFAOYSA-N 0 3 472.449 3.293 10 0 JGAEHN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCCCC3)c21 ZINC000002496518 554228307 /nfs/dbraw/zinc/22/83/07/554228307.db2.gz JSKOQFGAXQMKBX-UHFFFAOYSA-N 0 3 484.460 3.293 10 0 JGAEHN COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CC[C@@H](N(C)C)C3)c2-c2ccco2)n1 ZINC000012129595 555910989 /nfs/dbraw/zinc/91/09/89/555910989.db2.gz DARJEIURXNSYPR-QGZVFWFLSA-N 0 3 458.522 3.374 10 0 JGAEHN O=C(CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1)NC[C@@H]1CCCO1 ZINC000008680404 562950899 /nfs/dbraw/zinc/95/08/99/562950899.db2.gz OBVIDLRZZTWJDA-KRWDZBQOSA-N 0 3 486.663 3.484 10 0 JGAEHN COCc1c(C(=O)NC[C@@H]2CCCN(C)C2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000011996057 562958362 /nfs/dbraw/zinc/95/83/62/562958362.db2.gz ARRACYZPQAITPP-SFHVURJKSA-N 0 3 460.582 3.036 10 0 JGAEHN CN(Cc1ccc(I)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000028570957 563070888 /nfs/dbraw/zinc/07/08/88/563070888.db2.gz VDBLUAHBFVLQSJ-LJQANCHMSA-N 0 3 484.288 3.181 10 0 JGAEHN CCN1CCC[C@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 ZINC000033732098 569632488 /nfs/dbraw/zinc/63/24/88/569632488.db2.gz NVDKVECWDHCJKK-PISWEHOVSA-N 0 3 481.593 3.223 10 0 JGAEHN CCN1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2N)CC1 ZINC000226263365 570037427 /nfs/dbraw/zinc/03/74/27/570037427.db2.gz QLZGBGROGSIPPL-UHFFFAOYSA-N 0 3 450.324 3.268 10 0 JGAEHN COC(=O)CC[C@H]1CN(Cc2cccc(O)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014976168 523121052 /nfs/dbraw/zinc/12/10/52/523121052.db2.gz IKTVDCGVIWFKKR-XUZZJYLKSA-N 0 3 455.574 3.497 10 0 JGAEHN O=C([C@@H]1CC=CCC1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 ZINC000012244251 526461356 /nfs/dbraw/zinc/46/13/56/526461356.db2.gz UHDJNQXMYXDQIJ-QDPGVEIFSA-N 0 3 478.637 3.210 10 0 JGAEHN O=C([C@@H]1CC=CCC1)N1CCC([C@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 ZINC000012244250 526462363 /nfs/dbraw/zinc/46/23/63/526462363.db2.gz UHDJNQXMYXDQIJ-LXFBAYGMSA-N 0 3 478.637 3.210 10 0 JGAEHN CCOc1c(Br)cc(CNCCSc2nnnn2C)cc1Br ZINC000010475051 555718818 /nfs/dbraw/zinc/71/88/18/555718818.db2.gz VDBOXFYBCLGXHR-UHFFFAOYSA-N 0 3 451.188 3.016 10 0 JGAEHN CN(C(=O)CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCOCC1)C1CCN(C)CC1 ZINC000011911168 555858900 /nfs/dbraw/zinc/85/89/00/555858900.db2.gz CNFRTTUSVFCGHJ-WIOPSUGQSA-N 0 3 477.093 3.196 10 0 JGAEHN CCc1nn(CC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2cc3cc(F)ccc3n21 ZINC000009971914 562957051 /nfs/dbraw/zinc/95/70/51/562957051.db2.gz ZLNOUGPRWUYPDH-UHFFFAOYSA-N 0 3 461.541 3.132 10 0 JGAEHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc43)[C@H]21)C(C)(C)C ZINC000040896204 563153964 /nfs/dbraw/zinc/15/39/64/563153964.db2.gz FTXKVJPIFDKIID-YBAXTEPTSA-N 0 3 478.637 3.088 10 0 in-vitro JGAEHN CCN1CCN(c2ccc(N)cc2NC(=O)c2ccccc2I)CC1 ZINC000226258773 570037394 /nfs/dbraw/zinc/03/73/94/570037394.db2.gz ZVMGWXCAQSQSFG-UHFFFAOYSA-N 0 3 450.324 3.268 10 0 JGAEHN C[C@H]1CCCN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000002496523 194162030 /nfs/dbraw/zinc/16/20/30/194162030.db2.gz AGRWDZQJJIZCCU-HNNXBMFYSA-N 0 3 484.460 3.149 10 0 JGAEHN COc1ccc2c(c1)c(NC(C)=O)c1n2C[C@](C)(C(=O)NC2CCC(C)CC2)N(CCN(C)C)C1=O ZINC000021866030 525602676 /nfs/dbraw/zinc/60/26/76/525602676.db2.gz JTOLGDGQDNPZCI-YFZWNRBJSA-N 0 3 497.640 3.079 10 0 JGAEHN NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccccc3-c3ccco3)CC2)C1=O ZINC000014749099 526882291 /nfs/dbraw/zinc/88/22/91/526882291.db2.gz DWGZACMBIOKDAQ-UHFFFAOYSA-N 0 3 486.572 3.273 10 0 JGAEHN C[C@@H]1CCCCN1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831330 555533159 /nfs/dbraw/zinc/53/31/59/555533159.db2.gz ZXGYQCVRHSIEJB-LJQANCHMSA-N 0 3 490.583 3.155 10 0 JGAEHN O=C(CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1)NC[C@H]1CCCO1 ZINC000008670548 562949110 /nfs/dbraw/zinc/94/91/10/562949110.db2.gz OBVIDLRZZTWJDA-QGZVFWFLSA-N 0 3 486.663 3.484 10 0 JGAEHN Cc1ccc(CN2CCN(C(=O)c3[nH]nc4c3CN(C(=O)c3ccc(F)cc3)CC4)CC2)cc1 ZINC000034790173 569660186 /nfs/dbraw/zinc/66/01/86/569660186.db2.gz FKVYZPIWZIFQNN-UHFFFAOYSA-N 0 3 461.541 3.014 10 0 JGAEHN COc1ccccc1N1C(=O)C2[C@H](C1=O)[C@H](c1ccccc1F)NN2C(=O)c1ccc(C)cc1 ZINC000100807357 569770407 /nfs/dbraw/zinc/77/04/07/569770407.db2.gz RCDOLZWERHGXIU-XPWALMASSA-N 0 3 459.477 3.403 10 0 JGAEHN CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C ZINC000118652142 569862801 /nfs/dbraw/zinc/86/28/01/569862801.db2.gz LLEPKFITUHEOIF-NXNFSMPISA-N 0 3 463.663 3.394 10 0 JGAEHN COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c(C)c1C ZINC000049037056 563199082 /nfs/dbraw/zinc/19/90/82/563199082.db2.gz IWZLLIVKKQKUDI-NRFANRHFSA-N 0 3 471.623 3.157 10 0 JGAEHN O=C(c1cccc(N2CCCC2=O)c1)N1CCOc2ccc(CN3CCCC[C@@H]3CO)cc2C1 ZINC000012281966 526768099 /nfs/dbraw/zinc/76/80/99/526768099.db2.gz JTNCKWRHNGIBSY-XMMPIXPASA-N 0 3 463.578 3.195 10 0 JGAEHN Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCCCCC3)c2)cc1 ZINC000015870835 556051434 /nfs/dbraw/zinc/05/14/34/556051434.db2.gz QKMSMEYHDXMLGQ-UHFFFAOYSA-N 0 3 456.612 3.222 10 0 JGAEHN CN(C)CCN(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)c1ccco1 ZINC000036312208 569760101 /nfs/dbraw/zinc/76/01/01/569760101.db2.gz MOXXNCKAIVLQSZ-UHFFFAOYSA-N 0 3 455.534 3.030 10 0 JGAEHN COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C/C(C)=C/c1ccco1)CC2 ZINC000014732284 523799762 /nfs/dbraw/zinc/79/97/62/523799762.db2.gz PVZWZTQSTDSYDW-DYTRJAOYSA-N 0 3 466.582 3.456 10 0 JGAEHN COC(=O)c1ccc(CN2C[C@H](Sc3ccc(OC)cc3)C[C@H]2C(=O)N2CCCN(C)CC2)cc1 ZINC000015069262 555869197 /nfs/dbraw/zinc/86/91/97/555869197.db2.gz YUVVZEYIRWTRMJ-RPBOFIJWSA-N 0 3 497.661 3.381 10 0 JGAEHN COCc1c(C(=O)NC[C@H]2CCCN(C)C2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000011996058 562958345 /nfs/dbraw/zinc/95/83/45/562958345.db2.gz ARRACYZPQAITPP-GOSISDBHSA-N 0 3 460.582 3.036 10 0 JGAEHN CCN1CCN(c2ccc(N)cc2NC(=O)c2cccc(I)c2)CC1 ZINC000226258813 570037351 /nfs/dbraw/zinc/03/73/51/570037351.db2.gz YWXMOWYLYQNAOB-UHFFFAOYSA-N 0 3 450.324 3.268 10 0 JGAEHN CC[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)ccc1N1CC[NH2+]CC1 ZINC000021664334 522214950 /nfs/dbraw/zinc/21/49/50/522214950.db2.gz RWWAZXHWSALVQD-CQSZACIVSA-N 0 3 468.982 3.218 10 0 JGAEHN O=C(NCCCN1CCc2ccccc2C1)C1CCN(c2ccc(N3CCCCC3)nn2)CC1 ZINC000033256201 527674312 /nfs/dbraw/zinc/67/43/12/527674312.db2.gz OHCAEQNSZIVOAA-UHFFFAOYSA-N 0 3 462.642 3.248 10 0 JGAEHN COc1ccc(CN2C[C@H]3C[C@@H](C2)Cn2c3ccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1 ZINC000003841432 554470874 /nfs/dbraw/zinc/47/08/74/554470874.db2.gz DKQMVVDMUXGWAM-FCHUYYIVSA-N 0 3 479.602 3.418 10 0 JGAEHN COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CC[C@H](N(C)C)C3)c2-c2ccco2)n1 ZINC000012129604 555911383 /nfs/dbraw/zinc/91/13/83/555911383.db2.gz DARJEIURXNSYPR-KRWDZBQOSA-N 0 3 458.522 3.374 10 0 JGAEHN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)c21 ZINC000004758166 194394825 /nfs/dbraw/zinc/39/48/25/194394825.db2.gz DJIMAGFNLVZVTJ-UHFFFAOYSA-N 0 3 484.460 3.387 10 0 JGAEHN COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C/C=C/c1ccc(O)c(OC)c1)CC2 ZINC000014750464 523289821 /nfs/dbraw/zinc/28/98/21/523289821.db2.gz BONIWTVZQXQNRG-FNORWQNLSA-N 0 3 494.592 3.145 10 0 JGAEHN Cc1ccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)cc1 ZINC000014886845 526087671 /nfs/dbraw/zinc/08/76/71/526087671.db2.gz XQAOHDVNRKJICM-NDEPHWFRSA-N 0 3 476.621 3.332 10 0 JGAEHN O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1 ZINC000014740913 526396485 /nfs/dbraw/zinc/39/64/85/526396485.db2.gz LORQIOMPOJXIHP-VQTJNVASSA-N 0 3 452.530 3.130 10 0 JGAEHN c1ccc(-n2nnnc2Oc2cccc(CNCCSc3nnnn3-c3ccccc3)c2)cc1 ZINC000013729556 555602558 /nfs/dbraw/zinc/60/25/58/555602558.db2.gz LYWBAAMKCSNJAX-UHFFFAOYSA-N 0 3 471.550 3.312 10 0 JGAEHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)NC(C)C)CC1 ZINC000012036140 555889182 /nfs/dbraw/zinc/88/91/82/555889182.db2.gz LTJHHNLWTLYWQZ-LOSJGSFVSA-N 0 3 479.669 3.408 10 0 JGAEHN O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1 ZINC000006577487 562937817 /nfs/dbraw/zinc/93/78/17/562937817.db2.gz IICUNFZDSJXKJP-UHFFFAOYSA-N 0 3 492.645 3.416 10 0 JGAEHN Cc1ccc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)cc1 ZINC000014886848 526087542 /nfs/dbraw/zinc/08/75/42/526087542.db2.gz XQAOHDVNRKJICM-MUUNZHRXSA-N 0 3 476.621 3.332 10 0 JGAEHN COc1cc(Br)cc(CNCCSc2nnnn2C)c1OCc1ccccc1 ZINC000010475036 555718893 /nfs/dbraw/zinc/71/88/93/555718893.db2.gz BXBDLBWJOHOWLZ-UHFFFAOYSA-N 0 3 464.389 3.442 10 0 JGAEHN CN(C)c1nc(N2CCN(C3CCCCC3)CC2)nc2c1CN(C(=O)Cc1cccs1)CC2 ZINC000034676800 569641615 /nfs/dbraw/zinc/64/16/15/569641615.db2.gz URQJLCBVAJHMLP-UHFFFAOYSA-N 0 3 468.671 3.186 10 0 JGAEHN COc1ccccc1N1C(=O)C2[C@H](C1=O)[C@H](c1ccccc1F)NN2C(=O)c1ccc(C)cc1 ZINC000100807361 569770493 /nfs/dbraw/zinc/77/04/93/569770493.db2.gz RCDOLZWERHGXIU-VJBWXMMDSA-N 0 3 459.477 3.403 10 0 JGAEHN C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC(C(=O)NCCN4CCCCC4)CC3)c2C1=O ZINC000012726895 195097627 /nfs/dbraw/zinc/09/76/27/195097627.db2.gz QNHHZCFQEUJTPU-GOSISDBHSA-N 0 3 495.649 3.319 10 0 JGAEHN O=C(c1cccc(N2CCCC2=O)c1)N1CCOc2ccc(CN3CCCC[C@H]3CO)cc2C1 ZINC000012281964 526767669 /nfs/dbraw/zinc/76/76/69/526767669.db2.gz JTNCKWRHNGIBSY-DEOSSOPVSA-N 0 3 463.578 3.195 10 0 JGAEHN NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(-c3cccs3)nc2N2CCCC2)CC1 ZINC000014984607 526849485 /nfs/dbraw/zinc/84/94/85/526849485.db2.gz XGFQJYKPFVKCDW-UHFFFAOYSA-N 0 3 467.639 3.356 10 0 JGAEHN CCc1nn(CC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2cc3c(cccc3OC)n21 ZINC000009971792 555570247 /nfs/dbraw/zinc/57/02/47/555570247.db2.gz KYJWSSDNKRZACV-UHFFFAOYSA-N 0 3 473.577 3.001 10 0 JGAEHN COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2cccn2-c2ccccn2)CC3)cc1 ZINC000014536569 555825715 /nfs/dbraw/zinc/82/57/15/555825715.db2.gz RVHKFCVOEQOJQE-UHFFFAOYSA-N 0 3 473.577 3.352 10 0 JGAEHN O=C(NCCN1CCOCC1)c1ccc(N2CCC(NCc3cc(-c4ccccc4)on3)CC2)cc1 ZINC000014992522 555842253 /nfs/dbraw/zinc/84/22/53/555842253.db2.gz YFDPKTGFNQGOGZ-UHFFFAOYSA-N 0 3 489.620 3.162 10 0 JGAEHN COc1ccccc1N1C(=O)C2[C@H](C1=O)[C@@H](c1ccccc1F)NN2C(=O)c1ccc(C)cc1 ZINC000245297236 570062715 /nfs/dbraw/zinc/06/27/15/570062715.db2.gz RCDOLZWERHGXIU-DNVJHFABSA-N 0 3 459.477 3.403 10 0 JGAEHN