smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CC[N@H+](Cc1cccc(OC)c1OC)CC2 ZINC000014952877 521779619 /nfs/dbraw/zinc/77/96/19/521779619.db2.gz PCUHGYDGSNLVRV-UHFFFAOYSA-N 1 1 496.535 3.429 10 0 JGAEMO COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CC[N@@H+](Cc1cccc(OC)c1OC)CC2 ZINC000014952877 521779632 /nfs/dbraw/zinc/77/96/32/521779632.db2.gz PCUHGYDGSNLVRV-UHFFFAOYSA-N 1 1 496.535 3.429 10 0 JGAEMO COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3CCCC[N@H+]3C)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000012327640 526077306 /nfs/dbraw/zinc/07/73/06/526077306.db2.gz AVLUVIZPMKKKNQ-CLJLJLNGSA-N 1 1 478.637 3.496 10 0 JGAEMO Cc1cc(N2CC[NH2+]CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc21 ZINC000049088880 563201687 /nfs/dbraw/zinc/20/16/87/563201687.db2.gz UIUYQDFIVJOTTH-OAQYLSRUSA-N 1 1 478.984 3.435 10 0 JGAEMO COc1ccccc1C(=O)N1CCc2nc(N3CC[NH+](C)CC3)nc(Oc3ccc(F)cc3)c2C1 ZINC000034676655 569641409 /nfs/dbraw/zinc/64/14/09/569641409.db2.gz SQAQUDYEQQFEFP-UHFFFAOYSA-N 1 1 477.540 3.367 10 0 JGAEMO C[C@@H]1C[C@H](C)C[N@H+](CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000004759066 194395409 /nfs/dbraw/zinc/39/54/09/194395409.db2.gz PLICBESCSQLKKT-IYBDPMFKSA-N 1 1 498.487 3.395 10 0 JGAEMO CCCC[N@@H+](CC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759057 194395417 /nfs/dbraw/zinc/39/54/17/194395417.db2.gz INTSWFQXLZYNGR-UHFFFAOYSA-N 1 1 472.449 3.149 10 0 JGAEMO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CC[NH+](C4CCCCC4)CC3)c21 ZINC000036067281 521155464 /nfs/dbraw/zinc/15/54/64/521155464.db2.gz PXNQPIKGWXIULT-UHFFFAOYSA-N 1 1 484.460 3.387 10 0 JGAEMO COc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N(CC3(O)CCCCC3)C4=O)CC2)c(OC)c1 ZINC000014996725 524034293 /nfs/dbraw/zinc/03/42/93/524034293.db2.gz BQMWKZZJHXMDCE-UHFFFAOYSA-N 1 1 493.604 3.317 10 0 JGAEMO Cc1ccc(S(=O)(=O)N2CCC(CC(=O)NCCC[N@H+]3CCc4ccccc4C3)CC2)cc1 ZINC000033254577 525522353 /nfs/dbraw/zinc/52/23/53/525522353.db2.gz FSTYQUBJMXWJKG-UHFFFAOYSA-N 1 1 469.651 3.350 10 0 JGAEMO Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3ccccc3F)C2)n1 ZINC000011971238 555873994 /nfs/dbraw/zinc/87/39/94/555873994.db2.gz QYPWOPLDRZNERU-IRLDBZIGSA-N 1 1 457.619 3.132 10 0 JGAEMO COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2CN(C(=O)c2cccc(OC)c2)CC3)c1 ZINC000034758625 569657298 /nfs/dbraw/zinc/65/72/98/569657298.db2.gz YOBSWTLIWNXAPB-UHFFFAOYSA-N 1 1 489.576 3.236 10 0 JGAEMO COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN3CCCCC3)on1)CC2 ZINC000012482485 291498904 /nfs/dbraw/zinc/49/89/04/291498904.db2.gz YGQSVZWYECXGNN-UNMCSNQZSA-N 1 1 496.652 3.421 10 0 JGAEMO C[C@@H]1CCC[N@@H+](CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000002496525 194162097 /nfs/dbraw/zinc/16/20/97/194162097.db2.gz AGRWDZQJJIZCCU-OAHLLOKOSA-N 1 1 484.460 3.149 10 0 JGAEMO C[C@H]1CCCC[N@H+]1CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000009831273 194981220 /nfs/dbraw/zinc/98/12/20/194981220.db2.gz LMBGYFHKCIDVKN-NRFANRHFSA-N 1 1 486.620 3.406 10 0 JGAEMO CN(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 ZINC000012749171 195104471 /nfs/dbraw/zinc/10/44/71/195104471.db2.gz CGTHMEBGRZXQRY-UHFFFAOYSA-N 1 1 477.590 3.021 10 0 JGAEMO Cc1ccc(C(=O)NCC[C@@H]2CCC[N@@H+]2C)c(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 ZINC000096281644 130028207 /nfs/dbraw/zinc/02/82/07/130028207.db2.gz VYSNOCDDZLCEPE-NRFANRHFSA-N 1 1 478.593 3.353 10 0 JGAEMO CC[NH+](CC)CCN(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 ZINC000019838999 520639810 /nfs/dbraw/zinc/63/98/10/520639810.db2.gz NYRZEVPPHSKECW-UHFFFAOYSA-N 1 1 470.633 3.419 10 0 JGAEMO Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)[N@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000015005249 555849824 /nfs/dbraw/zinc/84/98/24/555849824.db2.gz LZRGCANLVPFJFZ-MSOLQXFVSA-N 1 1 454.518 3.033 10 0 JGAEMO Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)[N@@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000015005249 555849827 /nfs/dbraw/zinc/84/98/27/555849827.db2.gz LZRGCANLVPFJFZ-MSOLQXFVSA-N 1 1 454.518 3.033 10 0 JGAEMO CN(C)c1cccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccncc3)CC[C@H]2N2CCOCC2)c1 ZINC000019731266 556362686 /nfs/dbraw/zinc/36/26/86/556362686.db2.gz UYDZVQPWAOPZIX-WIOPSUGQSA-N 1 1 451.615 3.089 10 0 JGAEMO CN(C)c1cccc(NC(=O)CC[C@H]2CN(Cc3ccncc3)CC[C@H]2[NH+]2CCOCC2)c1 ZINC000019731266 556362687 /nfs/dbraw/zinc/36/26/87/556362687.db2.gz UYDZVQPWAOPZIX-WIOPSUGQSA-N 1 1 451.615 3.089 10 0 JGAEMO Cc1cccc(N2CC[N@H+](CCCNC(=O)C3CCN(c4nccc(C)n4)CC3)C[C@@H]2C)c1 ZINC000065001828 524556684 /nfs/dbraw/zinc/55/66/84/524556684.db2.gz WDQYPZNJDNXONQ-QFIPXVFZSA-N 1 1 450.631 3.027 10 0 JGAEMO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@H+](Cc2cccc(F)c2)C3)c1 ZINC000014740780 526110906 /nfs/dbraw/zinc/11/09/06/526110906.db2.gz MMBXHVRRVCMPNL-QFIPXVFZSA-N 1 1 478.568 3.234 10 0 JGAEMO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@@H+](Cc2cccc(F)c2)C3)c1 ZINC000014740780 526110910 /nfs/dbraw/zinc/11/09/10/526110910.db2.gz MMBXHVRRVCMPNL-QFIPXVFZSA-N 1 1 478.568 3.234 10 0 JGAEMO Cc1ccc2c(c1)-c1c(cnn1CC(=O)N(CCC[NH+]1CCOCC1)Cc1ccco1)CO2 ZINC000020380124 526133316 /nfs/dbraw/zinc/13/33/16/526133316.db2.gz LVASUYKAFGCUJC-UHFFFAOYSA-N 1 1 450.539 3.095 10 0 JGAEMO C[C@H]1CCCC[N@H+]1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831331 555533115 /nfs/dbraw/zinc/53/31/15/555533115.db2.gz ZXGYQCVRHSIEJB-IBGZPJMESA-N 1 1 490.583 3.155 10 0 JGAEMO COc1ccccc1CNC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N1CCN(C)CC1 ZINC000020918502 195247198 /nfs/dbraw/zinc/24/71/98/195247198.db2.gz LVANFDASUQEWGC-IZZNHLLZSA-N 1 1 464.654 3.230 10 0 JGAEMO COc1ccccc1CNC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1N1CCN(C)CC1 ZINC000020918502 195247201 /nfs/dbraw/zinc/24/72/01/195247201.db2.gz LVANFDASUQEWGC-IZZNHLLZSA-N 1 1 464.654 3.230 10 0 JGAEMO CC(=O)N1c2cc(S(=O)(=O)N3CC[NH+](C4CCCCC4)CC3)c(Br)cc2C[C@@H]1C ZINC000040450635 519638847 /nfs/dbraw/zinc/63/88/47/519638847.db2.gz GVASRFGFYSGOBX-HNNXBMFYSA-N 1 1 484.460 3.386 10 0 JGAEMO C[C@H](O)c1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 ZINC000021981274 555859275 /nfs/dbraw/zinc/85/92/75/555859275.db2.gz VKGQYGXMUUBRBD-FQEVSTJZSA-N 1 1 486.016 3.043 10 0 world JGAEMO C[N@@H+](Cc1ccc(I)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000028570958 563070855 /nfs/dbraw/zinc/07/08/55/563070855.db2.gz VDBLUAHBFVLQSJ-IBGZPJMESA-N 1 1 484.288 3.181 10 0 JGAEMO COc1cc2nc(N3CCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC ZINC000036382100 563127945 /nfs/dbraw/zinc/12/79/45/563127945.db2.gz LDFAJFPHFKEJOI-UHFFFAOYSA-N 1 1 476.625 3.475 10 0 JGAEMO O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CC[NH+](C4CCCCC4)CC3)c21 ZINC000036067282 526287080 /nfs/dbraw/zinc/28/70/80/526287080.db2.gz CNPAPKOICVEGRP-UHFFFAOYSA-N 1 1 496.471 3.387 10 0 JGAEMO Cn1nc(C(=O)NCCC[NH+]2CCOCC2)c2c1CCN(Cc1ccc(-c3ccccc3Cl)o1)C2 ZINC000014744843 527545240 /nfs/dbraw/zinc/54/52/40/527545240.db2.gz DIKGAQMYRZIFGV-UHFFFAOYSA-N 1 1 498.027 3.344 10 0 JGAEMO C[C@@H](O)c1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 ZINC000021981272 555859281 /nfs/dbraw/zinc/85/92/81/555859281.db2.gz VKGQYGXMUUBRBD-HXUWFJFHSA-N 1 1 486.016 3.043 10 0 world JGAEMO C[N@H+]1[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccccc1 ZINC000035442426 560080079 /nfs/dbraw/zinc/08/00/79/560080079.db2.gz KGPPPKAAVFHOIJ-ZDXQCDESSA-N 1 1 488.554 3.175 10 0 biogenic JGAEMO CC[N@H+]1CCC[C@H]1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC ZINC000002021777 562924568 /nfs/dbraw/zinc/92/45/68/562924568.db2.gz JCBGKPTVKBFSNZ-JTQLQIEISA-N 1 1 450.171 3.443 10 0 JGAEMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC ZINC000002021779 562924548 /nfs/dbraw/zinc/92/45/48/562924548.db2.gz JCBGKPTVKBFSNZ-SNVBAGLBSA-N 1 1 450.171 3.443 10 0 JGAEMO C[N@H+]1CC[C@@]23c4c5c(OC(=O)c6cccnc6)ccc4C[C@@H]1[C@@H]2C=C[C@H](OC(=O)c1cccnc1)[C@@H]3O5 ZINC000004217095 562932823 /nfs/dbraw/zinc/93/28/23/562932823.db2.gz HNDXBGYRMHRUFN-CIVUWBIHSA-N 1 1 495.535 3.366 10 0 in-man JGAEMO CCCCC(=O)Nc1ncc(Nc2ncnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)cn1 ZINC000014949916 563007076 /nfs/dbraw/zinc/00/70/76/563007076.db2.gz NLEPHRGVMDOANV-UHFFFAOYSA-N 1 1 495.584 3.402 10 0 JGAEMO COc1cc(CN2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)cc(OC)c1 ZINC000064031654 569616126 /nfs/dbraw/zinc/61/61/26/569616126.db2.gz WEGSVNVBFRPFRL-RPWUZVMVSA-N 1 1 499.681 3.010 10 0 JGAEMO CC(=O)N1c2cc(S(=O)(=O)N3CC[NH+](C4CCCCC4)CC3)c(Br)cc2C[C@H]1C ZINC000040450634 569828826 /nfs/dbraw/zinc/82/88/26/569828826.db2.gz GVASRFGFYSGOBX-OAHLLOKOSA-N 1 1 484.460 3.386 10 0 JGAEMO Cc1cccc(N2CC[NH+](CCNC(=O)CN3c4ccccc4SCCC3=O)CC2)c1C ZINC000058064975 195363923 /nfs/dbraw/zinc/36/39/23/195363923.db2.gz RCIQVXAQWQUMFR-UHFFFAOYSA-N 1 1 452.624 3.071 10 0 JGAEMO COc1ccc(C[N@H+]2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCOCC2)c2ccccc12 ZINC000012244097 524042536 /nfs/dbraw/zinc/04/25/36/524042536.db2.gz QQBULKYHJHSPMF-KNQAVFIVSA-N 1 1 466.607 3.176 10 0 JGAEMO Cc1cccc(N2CCN(C(=O)c3cn(CCC(C)C)cc(C(=O)NC(C)(C)C)c3=O)CC2)[nH+]1 ZINC000012325938 524551283 /nfs/dbraw/zinc/55/12/83/524551283.db2.gz BVKQUBTWDVNYEY-UHFFFAOYSA-N 1 1 467.614 3.089 10 0 JGAEMO Cc1nc2ncnn2c(C)c1CCC(=O)NCC[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1 ZINC000014991539 527202307 /nfs/dbraw/zinc/20/23/07/527202307.db2.gz UZFGHRUBTZNPRJ-QHCPKHFHSA-N 1 1 476.606 3.487 10 0 JGAEMO Cc1nc2ncnn2c(C)c1CCC(=O)NCC[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1 ZINC000014991539 527202312 /nfs/dbraw/zinc/20/23/12/527202312.db2.gz UZFGHRUBTZNPRJ-QHCPKHFHSA-N 1 1 476.606 3.487 10 0 JGAEMO Cc1nc2ncnn2c(C)c1CCC(=O)NCC[N@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1 ZINC000014991541 527202389 /nfs/dbraw/zinc/20/23/89/527202389.db2.gz UZFGHRUBTZNPRJ-HSZRJFAPSA-N 1 1 476.606 3.487 10 0 JGAEMO Cc1nc2ncnn2c(C)c1CCC(=O)NCC[N@@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1 ZINC000014991541 527202393 /nfs/dbraw/zinc/20/23/93/527202393.db2.gz UZFGHRUBTZNPRJ-HSZRJFAPSA-N 1 1 476.606 3.487 10 0 JGAEMO O=C(NC[C@@H]1COCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(F)cc4F)CC3)ccc2o1 ZINC000015003847 555848957 /nfs/dbraw/zinc/84/89/57/555848957.db2.gz BHHLXFCZEJOEHS-OAQYLSRUSA-N 1 1 486.515 3.340 10 0 JGAEMO COCc1c(C(=O)NC[C@@H]2CCC[N@@H+](C)C2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000011996057 562958361 /nfs/dbraw/zinc/95/83/61/562958361.db2.gz ARRACYZPQAITPP-SFHVURJKSA-N 1 1 460.582 3.036 10 0 JGAEMO C[N@@H+](Cc1ccc(I)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000028570957 563070886 /nfs/dbraw/zinc/07/08/86/563070886.db2.gz VDBLUAHBFVLQSJ-LJQANCHMSA-N 1 1 484.288 3.181 10 0 JGAEMO CC[N@H+]1CCC[C@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 ZINC000033732098 569632486 /nfs/dbraw/zinc/63/24/86/569632486.db2.gz NVDKVECWDHCJKK-PISWEHOVSA-N 1 1 481.593 3.223 10 0 JGAEMO COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(O)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014976168 523121012 /nfs/dbraw/zinc/12/10/12/523121012.db2.gz IKTVDCGVIWFKKR-XUZZJYLKSA-N 1 1 455.574 3.497 10 0 JGAEMO COC(=O)CC[C@H]1CN(Cc2cccc(O)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014976168 523121021 /nfs/dbraw/zinc/12/10/21/523121021.db2.gz IKTVDCGVIWFKKR-XUZZJYLKSA-N 1 1 455.574 3.497 10 0 JGAEMO O=C(c1nn(Cc2ccccc2)c2c1C[N@H+](Cc1cc3ccccc3s1)CC2)N1CCNC(=O)C1 ZINC000014742562 526926981 /nfs/dbraw/zinc/92/69/81/526926981.db2.gz BYEOQAOPAJLQDZ-UHFFFAOYSA-N 1 1 485.613 3.276 10 0 JGAEMO O=C(c1nn(Cc2ccccc2)c2c1C[N@@H+](Cc1cc3ccccc3s1)CC2)N1CCNC(=O)C1 ZINC000014742562 526926984 /nfs/dbraw/zinc/92/69/84/526926984.db2.gz BYEOQAOPAJLQDZ-UHFFFAOYSA-N 1 1 485.613 3.276 10 0 JGAEMO Cc1c[nH]c(C(=O)N2CCOc3ccc(C[N@H+]4CCC[C@H](C(=O)c5cccnc5)C4)cc3C2)n1 ZINC000011784555 562957558 /nfs/dbraw/zinc/95/75/58/562957558.db2.gz CBGSNBNUEJZFAV-NRFANRHFSA-N 1 1 459.550 3.243 10 0 JGAEMO O=C(CN1CC[NH+](CCOCCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000020494273 563016137 /nfs/dbraw/zinc/01/61/37/563016137.db2.gz FRPVEAPVRYPJGG-UHFFFAOYSA-N 1 1 481.540 3.461 10 0 JGAEMO Cc1ccc(C(=O)Nc2ccc(OCc3cc(C(=O)NCCC[NH+]4CCOCC4)no3)cc2)cc1 ZINC000065027050 569651827 /nfs/dbraw/zinc/65/18/27/569651827.db2.gz NVUZUMOEZSAZPB-UHFFFAOYSA-N 1 1 478.549 3.266 10 0 JGAEMO O=C(Nc1ccc(N2CC[NH+](Cc3ccc(F)cc3)CC2)c(C(=O)N2CCOCC2)c1)c1ccco1 ZINC000036027560 569750940 /nfs/dbraw/zinc/75/09/40/569750940.db2.gz APWSZDGXFAQKNK-UHFFFAOYSA-N 1 1 492.551 3.466 10 0 JGAEMO COc1cccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000105000047 569849031 /nfs/dbraw/zinc/84/90/31/569849031.db2.gz OHHZGHRJIBVFMU-NVQXNPDNSA-N 1 1 484.685 3.393 10 0 JGAEMO C[C@H]1CCC[N@@H+](CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000002496523 194162028 /nfs/dbraw/zinc/16/20/28/194162028.db2.gz AGRWDZQJJIZCCU-HNNXBMFYSA-N 1 1 484.460 3.149 10 0 JGAEMO Cc1ccc(C(=O)NCC[C@H]2CCC[N@@H+]2C)c(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 ZINC000096281645 130028190 /nfs/dbraw/zinc/02/81/90/130028190.db2.gz VYSNOCDDZLCEPE-OAQYLSRUSA-N 1 1 478.593 3.353 10 0 JGAEMO 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COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC(C)C)CC1 ZINC000012036140 555889176 /nfs/dbraw/zinc/88/91/76/555889176.db2.gz LTJHHNLWTLYWQZ-LOSJGSFVSA-N 1 1 479.669 3.408 10 0 JGAEMO COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC(C)C)CC1 ZINC000012036140 555889178 /nfs/dbraw/zinc/88/91/78/555889178.db2.gz LTJHHNLWTLYWQZ-LOSJGSFVSA-N 1 1 479.669 3.408 10 0 JGAEMO CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@@H+](C)[C@@H]1CC1=C[NH+](C)[C@@H]3C=CC=C2[C@@H]13 ZINC000215797983 569877735 /nfs/dbraw/zinc/87/77/35/569877735.db2.gz GCNGMFQQSBSPIJ-JDXVYJQZSA-N 1 1 486.410 3.420 10 0 in-vitro JGAEMO CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[NH+](C)[C@@H]1CC1=C[N@H+](C)[C@@H]3C=CC=C2[C@@H]13 ZINC000215797983 569877736 /nfs/dbraw/zinc/87/77/36/569877736.db2.gz GCNGMFQQSBSPIJ-JDXVYJQZSA-N 1 1 486.410 3.420 10 0 in-vitro JGAEMO C[N@H+](CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Cc1ccccc1 ZINC000004759063 194395368 /nfs/dbraw/zinc/39/53/68/194395368.db2.gz LJQILHLTHKMYAE-UHFFFAOYSA-N 1 1 492.439 3.159 10 0 JGAEMO C[N@@H+](CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Cc1ccccc1 ZINC000004759063 194395370 /nfs/dbraw/zinc/39/53/70/194395370.db2.gz LJQILHLTHKMYAE-UHFFFAOYSA-N 1 1 492.439 3.159 10 0 JGAEMO COc1ccc(Br)cc1/C=C/C(=O)NCC(=O)N1CCC([N@@H+](C)C2CCCC2)CC1 ZINC000020676774 195201511 /nfs/dbraw/zinc/20/15/11/195201511.db2.gz XEJMTMABGXJEDV-JXMROGBWSA-N 1 1 478.431 3.453 10 0 JGAEMO O=C(NC[C@H]1COCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(F)cc4F)CC3)ccc2o1 ZINC000015003850 555848885 /nfs/dbraw/zinc/84/88/85/555848885.db2.gz BHHLXFCZEJOEHS-NRFANRHFSA-N 1 1 486.515 3.340 10 0 JGAEMO COCCNC(=O)CC[C@H]1C[N@H+](C(C)C)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012161763 555931301 /nfs/dbraw/zinc/93/13/01/555931301.db2.gz NMUDIGNYQARVDH-NZQKXSOJSA-N 1 1 484.607 3.469 10 0 JGAEMO C[C@H](O)c1nn(CCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(=O)n1CCOc1ccccc1 ZINC000014952264 560227710 /nfs/dbraw/zinc/22/77/10/560227710.db2.gz PPJRQXMDFSRWFH-FQEVSTJZSA-N 1 1 486.016 3.043 10 0 in-vitro JGAEMO COc1cccc(C(=O)N2CCN([C@@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000036256978 569758758 /nfs/dbraw/zinc/75/87/58/569758758.db2.gz OHHZGHRJIBVFMU-ATIYNZHBSA-N 1 1 484.685 3.393 10 0 JGAEMO CC[NH+]1CCN(C(=O)c2cccc(Cn3ccs/c3=N\C(=O)c3ccccc3F)c2)CC1 ZINC000037435418 569789889 /nfs/dbraw/zinc/78/98/89/569789889.db2.gz AFZUJRLAMLOZGA-LCUIJRPUSA-N 1 1 452.555 3.256 10 0 JGAEMO CC(=O)N1CC[NH+](Cc2ccc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4C(C)C)n3)cc2)CC1 ZINC000219797223 569883618 /nfs/dbraw/zinc/88/36/18/569883618.db2.gz BEWLUEOYYPKPQL-GCJKJVERSA-N 1 1 466.586 3.295 10 0 JGAEMO COc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccccc5OC)CC4)ncc3C2)c(OC)c1 ZINC000021039726 195270686 /nfs/dbraw/zinc/27/06/86/195270686.db2.gz JYKDKYNPFIPMEB-UHFFFAOYSA-N 1 1 475.593 3.387 10 0 JGAEMO COc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccccc5OC)CC4)ncc3C2)c(OC)c1 ZINC000021039726 195270688 /nfs/dbraw/zinc/27/06/88/195270688.db2.gz JYKDKYNPFIPMEB-UHFFFAOYSA-N 1 1 475.593 3.387 10 0 JGAEMO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[N@@H+]1C[C@H](C)C[C@H](C)C1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004734005 523034860 /nfs/dbraw/zinc/03/48/60/523034860.db2.gz OUTLZBAOKNNPKN-KQFOGTDGSA-N 1 1 494.636 3.494 10 0 JGAEMO COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)CCn3cc[nH+]c3C)CC2=O)cc1 ZINC000014748059 524041375 /nfs/dbraw/zinc/04/13/75/524041375.db2.gz OQJCOGFNCSOKPS-XMMPIXPASA-N 1 1 494.567 3.186 10 0 JGAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3nonc3C)[N@H+](Cc3ccc(O)cc3)C2)cc1 ZINC000014953467 525108655 /nfs/dbraw/zinc/10/86/55/525108655.db2.gz KYWNCFGFFGLTKX-GGAORHGYSA-N 1 1 468.579 3.486 10 0 JGAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3nonc3C)[N@@H+](Cc3ccc(O)cc3)C2)cc1 ZINC000014953467 525108664 /nfs/dbraw/zinc/10/86/64/525108664.db2.gz KYWNCFGFFGLTKX-GGAORHGYSA-N 1 1 468.579 3.486 10 0 JGAEMO COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCCC[N@H+]3C)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000012327629 526077377 /nfs/dbraw/zinc/07/73/77/526077377.db2.gz AVLUVIZPMKKKNQ-IZZNHLLZSA-N 1 1 478.637 3.496 10 0 JGAEMO O=C(c1cccc(N2CCCC2=O)c1)N1CCOc2ccc(C[N@@H+]3CCCC[C@H]3CO)cc2C1 ZINC000012281964 526767661 /nfs/dbraw/zinc/76/76/61/526767661.db2.gz JTNCKWRHNGIBSY-DEOSSOPVSA-N 1 1 463.578 3.195 10 0 JGAEMO C[C@@H](O)c1nn(CCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(=O)n1CCOc1ccccc1 ZINC000014952260 560227685 /nfs/dbraw/zinc/22/76/85/560227685.db2.gz PPJRQXMDFSRWFH-HXUWFJFHSA-N 1 1 486.016 3.043 10 0 in-vitro JGAEMO COc1cccc(C(=O)N2CCN([C@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000245328402 570065757 /nfs/dbraw/zinc/06/57/57/570065757.db2.gz OHHZGHRJIBVFMU-GJZUVCINSA-N 1 1 484.685 3.393 10 0 JGAEMO