smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000001464561 551679650 /nfs/dbraw/zinc/67/96/50/551679650.db2.gz CNLGHFTWBXQFRL-SAGAUJLNSA-N 1 1 505.669 3.717 50 10 KHCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000001464562 551679971 /nfs/dbraw/zinc/67/99/71/551679971.db2.gz CNLGHFTWBXQFRL-RWZYYMRUSA-N 1 1 505.669 3.717 50 10 KHCAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000001464563 551680013 /nfs/dbraw/zinc/68/00/13/551680013.db2.gz CNLGHFTWBXQFRL-WKSXIXGESA-N 1 1 505.669 3.717 50 10 KHCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000001464564 551680007 /nfs/dbraw/zinc/68/00/07/551680007.db2.gz CNLGHFTWBXQFRL-TVJQZGFISA-N 1 1 505.669 3.717 50 10 KHCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000002338674 552097479 /nfs/dbraw/zinc/09/74/79/552097479.db2.gz NEUUVLPONBCYEE-IGCAKMCNSA-N 1 1 505.669 3.717 50 10 KHCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000002338678 552097465 /nfs/dbraw/zinc/09/74/65/552097465.db2.gz NEUUVLPONBCYEE-AFDUHFSSSA-N 1 1 505.669 3.717 50 10 KHCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N(CCCc4ccccc4)C3=O)c(=O)n2c1 ZINC000002376512 552106678 /nfs/dbraw/zinc/10/66/78/552106678.db2.gz CFVIZLGTFGKWGO-XLNRJJMWSA-N 1 1 519.696 3.589 50 10 KHCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCc4ccccc4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000002376557 552106689 /nfs/dbraw/zinc/10/66/89/552106689.db2.gz YPKMEJOQQXXYRM-PYCFMQQDSA-N 1 1 519.696 3.589 50 10 KHCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)CC1 ZINC000008857986 553168465 /nfs/dbraw/zinc/16/84/65/553168465.db2.gz DPCYLXZOBBDARM-RGEXLXHISA-N 1 1 512.060 3.501 50 10 KHCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(NCCC[NH+]3CCOCC3)nc12 ZINC000009007520 553198080 /nfs/dbraw/zinc/19/80/80/553198080.db2.gz QVVVVDNTNKRYPJ-FXBPSFAMSA-N 1 1 527.716 3.671 50 10 KHCAMO COc1cc(Br)c(Br)c([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C)C4)c1O ZINC000009186607 553217663 /nfs/dbraw/zinc/21/76/63/553217663.db2.gz XOPSHRVEBZDZOT-HNNXBMFYSA-N 1 1 503.216 3.829 50 10 KHCAMO COc1cc(Br)c(Br)c([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C)C4)c1O ZINC000009186607 553217661 /nfs/dbraw/zinc/21/76/61/553217661.db2.gz XOPSHRVEBZDZOT-HNNXBMFYSA-N 1 1 503.216 3.829 50 10 KHCAMO COc1ccc(N2CCN(Cc3cccn3-c3nnc(N4CC[NH+](Cc5ccccc5)CC4)s3)CC2)cc1 ZINC000009228476 553223287 /nfs/dbraw/zinc/22/32/87/553223287.db2.gz FBIZJRYHUFXQSP-UHFFFAOYSA-N 1 1 529.714 3.982 50 10 KHCAMO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000009349796 553245065 /nfs/dbraw/zinc/24/50/65/553245065.db2.gz BBQUKNPVFJTWJU-HMMYKYKNSA-N 1 1 501.008 3.994 50 10 KHCAMO CC[NH+]1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009642227 553293025 /nfs/dbraw/zinc/29/30/25/553293025.db2.gz BHTFCORULPGTNO-UHFFFAOYSA-N 1 1 511.582 3.737 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013626319 553478399 /nfs/dbraw/zinc/47/83/99/553478399.db2.gz LQJBRCPEMVKYGQ-MUEKUWCCSA-N 1 1 509.609 3.581 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013626319 553478397 /nfs/dbraw/zinc/47/83/97/553478397.db2.gz LQJBRCPEMVKYGQ-MUEKUWCCSA-N 1 1 509.609 3.581 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013626322 553478323 /nfs/dbraw/zinc/47/83/23/553478323.db2.gz LQJBRCPEMVKYGQ-XYHYBEPMSA-N 1 1 509.609 3.581 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013626322 553478320 /nfs/dbraw/zinc/47/83/20/553478320.db2.gz LQJBRCPEMVKYGQ-XYHYBEPMSA-N 1 1 509.609 3.581 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000013626359 553478415 /nfs/dbraw/zinc/47/84/15/553478415.db2.gz QISHERPDNUYSOB-BAURHKQJSA-N 1 1 519.648 3.988 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000013626359 553478412 /nfs/dbraw/zinc/47/84/12/553478412.db2.gz QISHERPDNUYSOB-BAURHKQJSA-N 1 1 519.648 3.988 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000013626362 553478347 /nfs/dbraw/zinc/47/83/47/553478347.db2.gz QISHERPDNUYSOB-UIFDUCBYSA-N 1 1 519.648 3.988 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000013626362 553478344 /nfs/dbraw/zinc/47/83/44/553478344.db2.gz QISHERPDNUYSOB-UIFDUCBYSA-N 1 1 519.648 3.988 50 10 KHCAMO CN1CCCc2cc(CN3C(=O)c4cccc(N5CC[NH+](Cc6ccc7c(c6)OCO7)CC5)c4C3=O)ccc21 ZINC000014972892 1066857372 /nfs/dbraw/zinc/85/73/72/1066857372.db2.gz RBLJIPCEDHATTL-UHFFFAOYSA-N 1 1 524.621 3.916 50 10 KHCAMO CCOc1cccc(C[N@H+]2CC[C@@H](N3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)c1O ZINC000014993943 553524422 /nfs/dbraw/zinc/52/44/22/553524422.db2.gz UATNLWVFQWOLNF-LADGPHEKSA-N 1 1 511.663 3.765 50 10 KHCAMO O=C1c2cccc(N3CC[NH+](Cc4cc(Cl)ccc4O)CC3)c2C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000015007418 553525200 /nfs/dbraw/zinc/52/52/00/553525200.db2.gz XDQKXDWACLYQAV-UHFFFAOYSA-N 1 1 505.958 3.893 50 10 KHCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc4c5nc6ccccc6n5c(=S)[nH]c4c3)CC2)cc1 ZINC000015953235 553545854 /nfs/dbraw/zinc/54/58/54/553545854.db2.gz QAYSPUVJEQXMDJ-UHFFFAOYSA-N 1 1 512.639 3.885 50 10 KHCAMO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000017245950 1066881574 /nfs/dbraw/zinc/88/15/74/1066881574.db2.gz BBQUKNPVFJTWJU-HKWRFOASSA-N 1 1 501.008 3.582 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000020289326 553634280 /nfs/dbraw/zinc/63/42/80/553634280.db2.gz YZJGWDMQQBCBCE-CLOONOSVSA-N 1 1 510.635 3.580 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000020289329 553634307 /nfs/dbraw/zinc/63/43/07/553634307.db2.gz YZJGWDMQQBCBCE-KBMIEXCESA-N 1 1 510.635 3.580 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000020289332 553634268 /nfs/dbraw/zinc/63/42/68/553634268.db2.gz YZJGWDMQQBCBCE-DFBJGRDBSA-N 1 1 510.635 3.580 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000020289335 553634702 /nfs/dbraw/zinc/63/47/02/553634702.db2.gz YZJGWDMQQBCBCE-UQBPGWFLSA-N 1 1 510.635 3.580 50 10 KHCAMO Cc1ccccc1C[N@H+]1CCCN(C(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1 ZINC000032914580 553876177 /nfs/dbraw/zinc/87/61/77/553876177.db2.gz BBDJIINIESGOAM-UHFFFAOYSA-N 1 1 524.599 3.758 50 10 KHCAMO COc1ccc(N2CCN(c3cc(C)nc(SCc4cccc(C(=O)N5CC[NH+](C)CC5)c4)n3)CC2)cc1 ZINC000036053871 554158697 /nfs/dbraw/zinc/15/86/97/554158697.db2.gz QBRZAWATNDRNTP-UHFFFAOYSA-N 1 1 532.714 3.800 50 10 KHCAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(NCCC[NH+]3CCOCC3)nc12 ZINC000039948100 554281737 /nfs/dbraw/zinc/28/17/37/554281737.db2.gz QVVVVDNTNKRYPJ-HEHNFIMWSA-N 1 1 527.716 3.671 50 10 KHCAMO Oc1c(I)cc(I)cc1CN1CCC([NH+]2CCCC2)CC1 ZINC000048311424 554321723 /nfs/dbraw/zinc/32/17/23/554321723.db2.gz BELAIFMSHRIIQS-UHFFFAOYSA-N 1 1 512.173 3.662 50 10 KHCAMO Cc1cc(CN2CCN(c3c4nc(-c5ccc(N6CC[NH+](C)CC6)cc5)[nH]c4ncc3Br)CC2)no1 ZINC000058661275 554365300 /nfs/dbraw/zinc/36/53/00/554365300.db2.gz GFLQCBTXTRCREJ-UHFFFAOYSA-N 1 1 551.493 3.758 50 10 in-vitro KHCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3cccn4c(=O)c5cc6ccccc6cc5nc34)CC2)cc1 ZINC000059514974 554401642 /nfs/dbraw/zinc/40/16/42/554401642.db2.gz UEAATROZEOCIDP-UHFFFAOYSA-N 1 1 507.594 3.562 50 10 KHCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3cccc(Nc4nc5ccccc5n5cnnc45)c3)CC2)cc1 ZINC000063457823 554509257 /nfs/dbraw/zinc/50/92/57/554509257.db2.gz PDDGJBDTCIXIOB-UHFFFAOYSA-N 1 1 522.613 3.582 50 10 KHCAMO COc1ccc(-n2cc(C(=O)NCC[NH+]3CCN(c4ccc(OC)cc4)CC3)c3ccccc3c2=O)cc1 ZINC000063547509 554509745 /nfs/dbraw/zinc/50/97/45/554509745.db2.gz FLTAHWKOPKLHPN-UHFFFAOYSA-N 1 1 512.610 3.560 50 10 KHCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3cn(-c4cccc(OC)c4)c(=O)c4ccccc34)CC2)cc1 ZINC000063547520 554509609 /nfs/dbraw/zinc/50/96/09/554509609.db2.gz XZZVRLCEZNBNLI-UHFFFAOYSA-N 1 1 512.610 3.560 50 10 KHCAMO COc1ccc(CN2C(=O)/C(=C/c3c(NCCC[NH+]4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1 ZINC000097946313 553778432 /nfs/dbraw/zinc/77/84/32/553778432.db2.gz SFIAJXNVHSULPM-QJOMJCCJSA-N 1 1 565.721 3.547 50 10 KHCAMO Cc1c2c(cc(=O)n1CCC[NH+]1CCOCC1)[C@H](C(=O)Nc1ccc(Cl)cc1)NN(c1nc3ccccc3s1)C2=O ZINC000098042791 554122357 /nfs/dbraw/zinc/12/23/57/554122357.db2.gz NTZXMLZAKNJKKE-AREMUKBSSA-N 1 1 593.109 3.987 50 10 KHCAMO Cc1c2c(cc(=O)n1CCC[NH+]1CCOCC1)[C@@H](C(=O)Nc1ccc(Cl)cc1)NN(c1nc3ccccc3s1)C2=O ZINC000098042792 554122334 /nfs/dbraw/zinc/12/23/34/554122334.db2.gz NTZXMLZAKNJKKE-SANMLTNESA-N 1 1 593.109 3.987 50 10 KHCAMO CC[NH+](CC)C1CCN(Cc2cc(I)cc(I)c2O)CC1 ZINC000098209295 554177105 /nfs/dbraw/zinc/17/71/05/554177105.db2.gz YZPXNEXVQURJCE-UHFFFAOYSA-N 1 1 514.189 3.908 50 10 in-vitro KHCAMO CCOc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000100228004 554253955 /nfs/dbraw/zinc/25/39/55/554253955.db2.gz KYHUTAUWXBXOGM-KWTBFXGESA-N 1 1 534.663 3.774 50 10 KHCAMO CCOc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000100228004 554253952 /nfs/dbraw/zinc/25/39/52/554253952.db2.gz KYHUTAUWXBXOGM-KWTBFXGESA-N 1 1 534.663 3.774 50 10 KHCAMO CCOc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000100228005 554254031 /nfs/dbraw/zinc/25/40/31/554254031.db2.gz KYHUTAUWXBXOGM-ZFWHIUCFSA-N 1 1 534.663 3.774 50 10 KHCAMO CCOc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000100228005 554254028 /nfs/dbraw/zinc/25/40/28/554254028.db2.gz KYHUTAUWXBXOGM-ZFWHIUCFSA-N 1 1 534.663 3.774 50 10 KHCAMO CC(NCCC[NH+]1CCOCC1)=C1C(=O)N(c2ccc(Br)cc2Br)N=C1C ZINC000100337806 1066190321 /nfs/dbraw/zinc/19/03/21/1066190321.db2.gz LNPDPJJZYYDXHF-AQTBWJFISA-N 1 1 500.235 3.520 50 10 KHCAMO Cc1ccc(CN2C(=O)/C(=C/c3c(NCCC[NH+]4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000100763120 554468759 /nfs/dbraw/zinc/46/87/59/554468759.db2.gz LZLAFFMNIMAYHA-XLNRJJMWSA-N 1 1 535.695 3.539 50 10 KHCAMO Cc1ccc(CN2C(=O)/C(=C/c3c(NCCC[NH+]4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1 ZINC000100763167 554469122 /nfs/dbraw/zinc/46/91/22/554469122.db2.gz OERUTXIFOXRCJS-QJOMJCCJSA-N 1 1 549.722 3.847 50 10 KHCAMO Cc1ccc(CN2C(=O)/C(=C/c3c(NCCC[NH+]4CCOCC4)nc4ccc(C)cn4c3=O)SC2=S)cc1 ZINC000100763224 554469094 /nfs/dbraw/zinc/46/90/94/554469094.db2.gz NNMUBRFDZQVHFD-KQWNVCNZSA-N 1 1 549.722 3.847 50 10 KHCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NCCC[NH+]3CCOCC3)nc12 ZINC000100774545 554471896 /nfs/dbraw/zinc/47/18/96/554471896.db2.gz URYMNZANUFGKKY-XLNRJJMWSA-N 1 1 535.695 3.539 50 10 KHCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(NCCC[NH+]3CCOCC3)nc12 ZINC000100774571 554471815 /nfs/dbraw/zinc/47/18/15/554471815.db2.gz QGJCKBKZAAKDDW-NMWGTECJSA-N 1 1 549.722 3.581 50 10 KHCAMO C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000100774606 554471887 /nfs/dbraw/zinc/47/18/87/554471887.db2.gz ZDXIPJNUTAGFOA-ODXGNSPJSA-N 1 1 535.695 3.791 50 10 KHCAMO C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000100774614 554471846 /nfs/dbraw/zinc/47/18/46/554471846.db2.gz ZDXIPJNUTAGFOA-SBOLGIJOSA-N 1 1 535.695 3.791 50 10 KHCAMO COc1ccc(CCN2C(=O)/C(=C/c3c(NCCC[NH+]4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1 ZINC000100840474 554488839 /nfs/dbraw/zinc/48/88/39/554488839.db2.gz NPWXSSDJNFZKDV-CLCOLTQESA-N 1 1 579.748 3.590 50 10 KHCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c(=O)n2c1 ZINC000100842988 554490317 /nfs/dbraw/zinc/49/03/17/554490317.db2.gz UGTPJIAUMRMSIR-MOSHPQCFSA-N 1 1 526.087 3.810 50 10 KHCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000100861885 554495825 /nfs/dbraw/zinc/49/58/25/554495825.db2.gz LAYZBDUXAICMCH-ZHZULCJRSA-N 1 1 526.087 3.810 50 10 KHCAMO COc1ccc(CN2C(=O)/C(=C\c3c(NCCC[NH+]4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1 ZINC000101123869 554644456 /nfs/dbraw/zinc/64/44/56/554644456.db2.gz SFIAJXNVHSULPM-HAVVHWLPSA-N 1 1 565.721 3.547 50 10 KHCAMO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000101191961 554670861 /nfs/dbraw/zinc/67/08/61/554670861.db2.gz RDTGQKCTNSELIJ-HMMYKYKNSA-N 1 1 534.560 3.948 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000101428439 554769386 /nfs/dbraw/zinc/76/93/86/554769386.db2.gz UYFZRGVBPHFSNM-KMRXNPHXSA-N 1 1 566.724 3.501 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000101428442 554769372 /nfs/dbraw/zinc/76/93/72/554769372.db2.gz UYFZRGVBPHFSNM-PIKZIKFNSA-N 1 1 566.724 3.501 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000101428446 554769440 /nfs/dbraw/zinc/76/94/40/554769440.db2.gz UYFZRGVBPHFSNM-RBTNQOKQSA-N 1 1 566.724 3.501 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000101428452 554769345 /nfs/dbraw/zinc/76/93/45/554769345.db2.gz UYFZRGVBPHFSNM-LYZGTLIUSA-N 1 1 566.724 3.501 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000101429206 554769646 /nfs/dbraw/zinc/76/96/46/554769646.db2.gz LPFCQAHZGVXFJY-KMRXNPHXSA-N 1 1 545.709 3.965 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000101429210 554769664 /nfs/dbraw/zinc/76/96/64/554769664.db2.gz LPFCQAHZGVXFJY-PIKZIKFNSA-N 1 1 545.709 3.965 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000101429212 554769678 /nfs/dbraw/zinc/76/96/78/554769678.db2.gz LPFCQAHZGVXFJY-RBTNQOKQSA-N 1 1 545.709 3.965 50 10 KHCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000101429216 554769605 /nfs/dbraw/zinc/76/96/05/554769605.db2.gz LPFCQAHZGVXFJY-LYZGTLIUSA-N 1 1 545.709 3.965 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000101433250 554771648 /nfs/dbraw/zinc/77/16/48/554771648.db2.gz WOEMZIORWGKCNL-OFEZKSIWSA-N 1 1 530.675 3.790 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000101433250 554771645 /nfs/dbraw/zinc/77/16/45/554771645.db2.gz WOEMZIORWGKCNL-OFEZKSIWSA-N 1 1 530.675 3.790 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000101433253 554771566 /nfs/dbraw/zinc/77/15/66/554771566.db2.gz 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ZINC000101446933 554773978 /nfs/dbraw/zinc/77/39/78/554773978.db2.gz YVZIMSNIGZLLKR-ZGOJTZKKSA-N 1 1 530.675 3.790 50 10 KHCAMO COC(C[N@@H+](C)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3)OC ZINC000101483028 554784755 /nfs/dbraw/zinc/78/47/55/554784755.db2.gz JKADQSNQIXXDSQ-UHFFFAOYSA-N 1 1 559.623 3.557 50 10 KHCAMO COC(C[N@H+](C)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3)OC ZINC000101483028 554784754 /nfs/dbraw/zinc/78/47/54/554784754.db2.gz JKADQSNQIXXDSQ-UHFFFAOYSA-N 1 1 559.623 3.557 50 10 KHCAMO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@H]1c1cccs1 ZINC000101976878 554862836 /nfs/dbraw/zinc/86/28/36/554862836.db2.gz CQNHJOJAFZYAQQ-VSGBNLITSA-N 1 1 548.709 3.622 50 10 KHCAMO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@@H]1c1cccs1 ZINC000101976882 554862860 /nfs/dbraw/zinc/86/28/60/554862860.db2.gz CQNHJOJAFZYAQQ-IZLXSDGUSA-N 1 1 548.709 3.622 50 10 KHCAMO 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COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)[N@@H+](Cc3ccc(OC)cc3O)C2)nn1 ZINC000106013369 1066513565 /nfs/dbraw/zinc/51/35/65/1066513565.db2.gz PHGDRGAHMIAYQB-BVAGGSTKSA-N 1 1 541.608 3.500 50 10 KHCAMO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)[N@H+](Cc3ccc(OC)cc3O)C2)nn1 ZINC000106013369 1066513555 /nfs/dbraw/zinc/51/35/55/1066513555.db2.gz PHGDRGAHMIAYQB-BVAGGSTKSA-N 1 1 541.608 3.500 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000106015654 571410372 /nfs/dbraw/zinc/41/03/72/571410372.db2.gz WOEMZIORWGKCNL-MWVDVNALSA-N 1 1 530.675 3.790 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000106015654 571410371 /nfs/dbraw/zinc/41/03/71/571410371.db2.gz WOEMZIORWGKCNL-MWVDVNALSA-N 1 1 530.675 3.790 50 10 KHCAMO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccncc2)C[N@@H+](C)[C@]32c3cc(F)ccc3N(C)C2=O)cc1 ZINC000106021835 571411035 /nfs/dbraw/zinc/41/10/35/571411035.db2.gz 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ZINC000227250881 572153625 /nfs/dbraw/zinc/15/36/25/572153625.db2.gz IDLJIICRYFXHEU-MWVDVNALSA-N 1 1 548.665 3.930 50 10 KHCAMO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccncc2)C[N@@H+](C)[C@@]32c3cc(F)ccc3N(C)C2=O)cc1 ZINC000227250890 572153349 /nfs/dbraw/zinc/15/33/49/572153349.db2.gz IDLJIICRYFXHEU-XDAJTCOGSA-N 1 1 548.665 3.930 50 10 KHCAMO COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@H](c2ccncc2)C[N@H+](C)[C@@]32c3cc(F)ccc3N(C)C2=O)cc1 ZINC000227250890 572153347 /nfs/dbraw/zinc/15/33/47/572153347.db2.gz IDLJIICRYFXHEU-XDAJTCOGSA-N 1 1 548.665 3.930 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000245247581 572221102 /nfs/dbraw/zinc/22/11/02/572221102.db2.gz WOEMZIORWGKCNL-XDAJTCOGSA-N 1 1 530.675 3.790 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000245247581 572221099 /nfs/dbraw/zinc/22/10/99/572221099.db2.gz WOEMZIORWGKCNL-XDAJTCOGSA-N 1 1 530.675 3.790 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000245311025 572228722 /nfs/dbraw/zinc/22/87/22/572228722.db2.gz LQJBRCPEMVKYGQ-PISWEHOVSA-N 1 1 509.609 3.581 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000245311025 572228718 /nfs/dbraw/zinc/22/87/18/572228718.db2.gz LQJBRCPEMVKYGQ-PISWEHOVSA-N 1 1 509.609 3.581 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000245311687 572229525 /nfs/dbraw/zinc/22/95/25/572229525.db2.gz QISHERPDNUYSOB-MHBGZZOHSA-N 1 1 519.648 3.988 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000245311687 572229520 /nfs/dbraw/zinc/22/95/20/572229520.db2.gz QISHERPDNUYSOB-MHBGZZOHSA-N 1 1 519.648 3.988 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000245313006 572230420 /nfs/dbraw/zinc/23/04/20/572230420.db2.gz YVZIMSNIGZLLKR-XDAJTCOGSA-N 1 1 530.675 3.790 50 10 KHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000245313006 572230419 /nfs/dbraw/zinc/23/04/19/572230419.db2.gz YVZIMSNIGZLLKR-XDAJTCOGSA-N 1 1 530.675 3.790 50 10 KHCAMO [O-]c1c(I)cc(I)cc1C[NH+]1CCC(C[NH+]2CCCC2)CC1 ZINC000252527893 572262510 /nfs/dbraw/zinc/26/25/10/572262510.db2.gz DPNLTZINOKURDK-UHFFFAOYSA-N 1 1 526.200 3.909 50 10 KHCAMO Oc1c(I)cc(I)cc1CN1CCC(C[NH+]2CCCC2)CC1 ZINC000252527893 572262509 /nfs/dbraw/zinc/26/25/09/572262509.db2.gz DPNLTZINOKURDK-UHFFFAOYSA-N 1 1 526.200 3.909 50 10 KHCAMO CC(C)[N@@H+](C)C1CCN(Cc2cc(I)cc(I)c2O)CC1 ZINC000252569026 572263568 /nfs/dbraw/zinc/26/35/68/572263568.db2.gz VUPALXOCZDTMSH-UHFFFAOYSA-N 1 1 514.189 3.906 50 10 KHCAMO CC(C)[N@H+](C)C1CCN(Cc2cc(I)cc(I)c2O)CC1 ZINC000252569026 572263567 /nfs/dbraw/zinc/26/35/67/572263567.db2.gz VUPALXOCZDTMSH-UHFFFAOYSA-N 1 1 514.189 3.906 50 10 KHCAMO O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)NCc1ccc(N2CCOCC2)cc1 ZINC000257179014 1066294658 /nfs/dbraw/zinc/29/46/58/1066294658.db2.gz CGXGSPCPAFKJPG-RJPUKIMISA-N 1 1 545.728 3.720 50 10 KHCAMO COc1ccc(N2CCN(C(=O)CCC[C@@H]3[C@H]4CCC[N@H+]5CCC[C@@H](CN3C(=O)c3cccnc3)[C@@H]45)CC2)cc1 ZINC000257181043 1066497277 /nfs/dbraw/zinc/49/72/77/1066497277.db2.gz FCOAPGROQWMXFX-YKHAVDHNSA-N 1 1 545.728 3.924 50 10 KHCAMO COCCC[NH+](Cc1c([O-])ccc2c(C)c(CC(=O)OC)c(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524730190 1066203336 /nfs/dbraw/zinc/20/33/36/1066203336.db2.gz YZVKKUBJPHTXEN-GBXCKJPGSA-N 1 1 500.636 3.626 50 10 KHCAMO COCCC[N@H+](Cc1c([O-])ccc2c(C)c(CC(=O)OC)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730190 1066203330 /nfs/dbraw/zinc/20/33/30/1066203330.db2.gz YZVKKUBJPHTXEN-GBXCKJPGSA-N 1 1 500.636 3.626 50 10 KHCAMO