smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NC(=O)c1ccc(C[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O)c1cccc2ccccc21 ZINC000011787354 553342799 /nfs/dbraw/zinc/34/27/99/553342799.db2.gz ILAJOJIRWQMQFN-HXUWFJFHSA-N 1 0 549.593 5.522 10 0 KKAERO COc1ccc(/C=C/C(=O)N2CCC(Oc3ccc(C[N@H+](C)Cc4cc5ccccc5s4)cc3)CC2)cc1 ZINC000011814285 553343558 /nfs/dbraw/zinc/34/35/58/553343558.db2.gz RTXRZZYACGCJIS-LFIBNONCSA-N 1 0 526.702 6.625 10 0 KKAERO COc1ccccc1-c1ccc(C(=O)NCCC2=CCCCC2)c(N2CCC([N@@H+]3CCC[C@H](CO)C3)CC2)n1 ZINC000012279344 553356139 /nfs/dbraw/zinc/35/61/39/553356139.db2.gz HSQGFCUVWLYRIV-VWLOTQADSA-N 1 0 532.729 5.051 10 0 KKAERO COc1ccccc1C[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013720282 553486651 /nfs/dbraw/zinc/48/66/51/553486651.db2.gz QDKJOFOHWRSVMW-UHFFFAOYSA-N 1 0 511.243 6.642 10 0 KKAERO Clc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3Br)o2)c(Cl)c1 ZINC000013723403 553486961 /nfs/dbraw/zinc/48/69/61/553486961.db2.gz NXIIZNIQSOMHHZ-UHFFFAOYSA-N 1 0 504.049 7.111 10 0 KKAERO COc1cccc2c1[nH]c1c2c(OC)c[n+]2c1CCC[C@H]2c1ncc(OC)c2c3cccc(OC)c3[nH]c21 ZINC000014655552 553518996 /nfs/dbraw/zinc/51/89/96/553518996.db2.gz ZHIAAGUQJJWYBK-IBGZPJMESA-O 1 0 509.586 5.598 10 0 biogenic,in-vitro KKAERO c1ccc(COC[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C[N@@H+]2Cc2ccccc2)cc1 ZINC000072130355 553641500 /nfs/dbraw/zinc/64/15/00/553641500.db2.gz UMMMXEDKZOXSCP-HPVVNECPSA-N 1 0 613.798 7.844 10 0 in-vitro KKAERO COc1cccc(CN2Cc3ccccc3OCCC[C@H]3CN(CC[C@H]3CC(=O)NCc3ccccc3)C(=O)C2)c1 ZINC000077267073 553655154 /nfs/dbraw/zinc/65/51/54/553655154.db2.gz AMPNDRUOZXDAFJ-VMPREFPWSA-N 1 0 555.719 5.041 10 0 KKAERO CC[NH+](CC)CCOc1ccc(N(C)C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1OC ZINC000001553122 561677559 /nfs/dbraw/zinc/67/75/59/561677559.db2.gz JAIIZWCZERLWEK-UHFFFAOYSA-N 1 0 500.561 6.378 10 0 KKAERO COC(=O)C(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000034039245 553980393 /nfs/dbraw/zinc/98/03/93/553980393.db2.gz GOUQSHOAAGQXNJ-PMERELPUSA-N 1 0 515.694 5.599 10 0 in-vitro KKAERO CC[NH+](CC)CCNC(=O)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1N1CCC(C)CC1 ZINC000035723185 554067421 /nfs/dbraw/zinc/06/74/21/554067421.db2.gz MKRBLRBTSNWEDF-UHFFFAOYSA-N 1 0 519.612 5.657 10 0 KKAERO Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CC[NH+]2CCCCC2)C(=O)CC(C)(C)C)s1 ZINC000035808257 554076868 /nfs/dbraw/zinc/07/68/68/554076868.db2.gz SKYJHSCROFUNBH-UHFFFAOYSA-N 1 0 501.712 5.475 10 0 KKAERO CC1(C)c2cccc(P(C3CCCCC3)C3CCCCC3)c2O[C@H]2C([PH+](C3CCCCC3)C3CCCCC3)=CC=C[C@H]21 ZINC000100033086 554187338 /nfs/dbraw/zinc/18/73/38/554187338.db2.gz OFIYIILYWDAQSK-PZSMLTKBSA-N 1 0 604.840 11.715 10 0 KKAERO O[C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4OCc4ccccc4)C[C@H]1[N@@H+](CC1CC1)CC[C@]532 ZINC000027083570 561835653 /nfs/dbraw/zinc/83/56/53/561835653.db2.gz DHBKAQUJRFTZOM-OUDZLNJNSA-N 1 0 504.630 5.446 10 0 KKAERO C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000101341558 554735567 /nfs/dbraw/zinc/73/55/67/554735567.db2.gz QOZDXEBRKJMSEM-UGDMGKLASA-N 1 0 577.747 5.300 10 0 KKAERO CCOc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000102556948 554964913 /nfs/dbraw/zinc/96/49/13/554964913.db2.gz WOXVQRSETBZSLD-UHFFFAOYSA-N 1 0 568.541 5.983 10 0 KKAERO COc1ccccc1N1CC[NH+]([C@@H]2CCN(Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NC2CCCCCC2)CC1 ZINC000102612534 554982002 /nfs/dbraw/zinc/98/20/02/554982002.db2.gz PLJYLPMXUHKYDP-BHBYDHKZSA-N 1 0 567.218 5.981 10 0 KKAERO C[N@H+](Cc1ccc(OCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102678525 555004801 /nfs/dbraw/zinc/00/48/01/555004801.db2.gz NXWIKIVGCVHVCY-UHFFFAOYSA-N 1 0 562.636 5.722 10 0 KKAERO COc1cccc(NC(=O)CC[C@H]2C[N@@H+](C3Cc4ccccc4C3)CC[C@H]2N2CCN(c3ccccc3F)CC2)c1 ZINC000102711799 555016979 /nfs/dbraw/zinc/01/69/79/555016979.db2.gz LTNAFZNKPMMSBZ-QVWWMRLHSA-N 1 0 556.726 5.233 10 0 KKAERO CCCCc1ccc(C(=O)N2CCCN(C(=O)[C@@H](C)[N@@H+]3CCc4sccc4[C@@H]3c3ccccc3C)CC2)cc1 ZINC000103167253 555323527 /nfs/dbraw/zinc/32/35/27/555323527.db2.gz XIEWENUXHUVVSR-NJHZRGNWSA-N 1 0 543.777 6.110 10 0 KKAERO CCCCc1ccc(C(=O)N2CCCN(C(=O)[C@H](C)[N@@H+]3CCc4sccc4[C@@H]3c3ccccc3C)CC2)cc1 ZINC000103167255 555323541 /nfs/dbraw/zinc/32/35/41/555323541.db2.gz XIEWENUXHUVVSR-FKAPRUDGSA-N 1 0 543.777 6.110 10 0 KKAERO CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C\c2ccc(Br)cc2)nc2cc(Cl)ccc21 ZINC000033363353 562037245 /nfs/dbraw/zinc/03/72/45/562037245.db2.gz SDPFFPOZNWFUGT-QWSHFYNQSA-N 1 0 501.900 7.139 10 0 KKAERO O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)cc1)N1CCC[C@H]1C[NH+]1CCCC1 ZINC000043176689 562646637 /nfs/dbraw/zinc/64/66/37/562646637.db2.gz LKABTZYAIGODEL-SANMLTNESA-N 1 0 517.624 5.159 10 0 KKAERO C[C@H](C(=O)OCCN1CCN(CCOC(=O)[C@@H](C)c2cccc3ccccc32)CC1)c1cccc2ccccc21 ZINC000072266771 562732995 /nfs/dbraw/zinc/73/29/95/562732995.db2.gz ZLFQARCCMWUSQE-UIOOFZCWSA-N 1 0 538.688 5.604 10 0 in-man KKAERO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCC[N@H+](Cc2cccc3c2NCC3)C1 ZINC000089210289 562753612 /nfs/dbraw/zinc/75/36/12/562753612.db2.gz NDAUVHAXPXTAMJ-XMMPIXPASA-N 1 0 512.094 5.366 10 0 KKAERO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000105061517 571391032 /nfs/dbraw/zinc/39/10/32/571391032.db2.gz QOZDXEBRKJMSEM-JPZYQRIQSA-N 1 0 577.747 5.300 10 0 KKAERO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCC(=O)OCc2ccccc2)cc1OC ZINC000299872287 717181800 /nfs/dbraw/zinc/18/18/00/717181800.db2.gz OWOXCMGJFFABKU-DICHSLLOSA-N 1 0 520.646 5.141 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Br)c1OCc1ccccc1Cl ZINC000013718798 553486663 /nfs/dbraw/zinc/48/66/63/553486663.db2.gz TUDOPVPABLCFBZ-UHFFFAOYSA-N 1 0 504.852 6.421 10 0 KKAERO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1CN(Cc1ccccc1Cl)CC2=O)NCc1ccccc1 ZINC000077267066 553655274 /nfs/dbraw/zinc/65/52/74/553655274.db2.gz WLOIYSGVJYWAKB-SVBPBHIXSA-N 1 0 560.138 5.686 10 0 KKAERO Cc1c(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000020476713 553657425 /nfs/dbraw/zinc/65/74/25/553657425.db2.gz OHDDPVUZMLZAQD-UHFFFAOYSA-N 1 0 502.467 5.285 10 0 KKAERO CC(C)c1nnc(CO)n1C1C[C@H]2CC[C@@H](C1)[N@H+]2CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1 ZINC000077286967 553658746 /nfs/dbraw/zinc/65/87/46/553658746.db2.gz MKWWGVJJZRTVOC-UEEAVMEZSA-N 1 0 517.674 5.120 10 0 in-vitro KKAERO COc1cc(C(C)=O)ccc1OCCC[NH+]1CCC(c2noc3cc(N4CCC(c5noc6cc(F)ccc65)CC4)ccc32)CC1 ZINC000077301180 553660968 /nfs/dbraw/zinc/66/09/68/553660968.db2.gz RUNPLXZHXLMWFP-UHFFFAOYSA-N 1 0 626.729 7.352 10 0 in-vitro KKAERO COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3sc4cc(O)ccc4c3C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000094307144 553696614 /nfs/dbraw/zinc/69/66/14/553696614.db2.gz YOEQAMVJFMUTCG-VNHHXXGGSA-N 1 0 789.856 5.441 10 0 in-vitro KKAERO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876301 553701046 /nfs/dbraw/zinc/70/10/46/553701046.db2.gz LFEWWJMEQSAKMZ-UHFFFAOYSA-N 1 0 525.314 7.402 10 0 KKAERO Clc1cc(Br)ccc1-c1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)o1 ZINC000020875723 553701056 /nfs/dbraw/zinc/70/10/56/553701056.db2.gz RKDQIMHANHTGKH-UHFFFAOYSA-N 1 0 504.841 5.610 10 0 KKAERO COc1cccc(N2CCN(C(=O)c3ccc(C)nc3C3CC[NH+](Cc4cccc(Cl)c4)CC3)CC2)c1 ZINC000034725877 553996638 /nfs/dbraw/zinc/99/66/38/553996638.db2.gz ZQUGIAHPJPMRMX-UHFFFAOYSA-N 1 0 519.089 5.394 10 0 KKAERO Clc1ccc(COc2ccc(C[NH2+]CCSc3nnnn3-c3ccccc3)cc2Br)cc1 ZINC000102555754 554964365 /nfs/dbraw/zinc/96/43/65/554964365.db2.gz AKFDBQUPCGCROV-UHFFFAOYSA-N 1 0 530.879 5.539 10 0 KKAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2Br)cc1OC ZINC000028381647 561920253 /nfs/dbraw/zinc/92/02/53/561920253.db2.gz RHZBJESXJUHVTP-UHFFFAOYSA-N 1 0 547.372 5.072 10 0 KKAERO COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CC[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC ZINC000028877233 561975910 /nfs/dbraw/zinc/97/59/10/561975910.db2.gz WKEBQZAUNGERGA-UHFFFAOYSA-N 1 0 595.696 5.826 10 0 KKAERO COC(=O)[C@@](CCC[N@H+](C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C ZINC000040879517 562082450 /nfs/dbraw/zinc/08/24/50/562082450.db2.gz DUAKQKCVTZFHSD-AREMUKBSSA-N 1 0 500.481 5.737 10 0 KKAERO CCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc21 ZINC000095564798 562764494 /nfs/dbraw/zinc/76/44/94/562764494.db2.gz STDYTJDGBXCCRG-UHFFFAOYSA-N 1 0 576.565 6.335 10 0 in-man KKAERO CC[NH+]1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1 ZINC000136212976 562831129 /nfs/dbraw/zinc/83/11/29/562831129.db2.gz CXXTWUWDVIYTID-UHFFFAOYSA-N 1 0 571.579 5.238 10 0 KKAERO COc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n3nc(-c4ccccc4)c(C[NH+]4CCN(C)CC4)c3n2C)cc1 ZINC000299833015 562886069 /nfs/dbraw/zinc/88/60/69/562886069.db2.gz UWWOUQIHCISZKT-UHFFFAOYSA-N 1 0 559.636 6.449 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccccc1Cl ZINC000104316493 571379025 /nfs/dbraw/zinc/37/90/25/571379025.db2.gz ZKKBPAMSKPQYBD-UHFFFAOYSA-N 1 0 543.716 7.719 10 0 KKAERO COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C[C@H]3[C@H](c4c(C)[nH]c5ccccc54)C3(C)C)CC[NH+](C)CC2)cc1 ZINC000150573816 571521445 /nfs/dbraw/zinc/52/14/45/571521445.db2.gz FWQOSJCBBKJRJX-BFGHFXMOSA-N 1 0 660.781 7.765 10 0 KKAERO Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@@H](c3ccc(Cl)cc3)[C@@H]2c2cccs2)cc1 ZINC000215705099 571584914 /nfs/dbraw/zinc/58/49/14/571584914.db2.gz YZHCZWLUIAZWEZ-XDZXDJIYSA-N 1 0 526.023 8.397 10 0 KKAERO Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4)C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000003995323 552425447 /nfs/dbraw/zinc/42/54/47/552425447.db2.gz PSPANKCQVWSVHM-OUDZLNJNSA-N 1 0 504.630 5.094 10 0 in-vitro KKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013722955 553486686 /nfs/dbraw/zinc/48/66/86/553486686.db2.gz HRVQEVONOVMCKA-UHFFFAOYSA-N 1 0 519.683 7.874 10 0 KKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013725370 553486909 /nfs/dbraw/zinc/48/69/09/553486909.db2.gz ROIJXYZLXUKLEF-KRWDZBQOSA-N 1 0 523.298 7.454 10 0 KKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013723612 553486954 /nfs/dbraw/zinc/48/69/54/553486954.db2.gz NVKRHCVYNUFCMH-UHFFFAOYSA-N 1 0 513.303 7.714 10 0 KKAERO Ic1ccccc1CN[C@H]1C2CC[NH+](CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000019362699 553613674 /nfs/dbraw/zinc/61/36/74/553613674.db2.gz WSLTYZVXORBNLB-RRPNLBNLSA-N 1 0 508.447 5.676 10 0 KKAERO CCc1cc(C(=O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)ccc1CC(=O)OC ZINC000087492898 553692882 /nfs/dbraw/zinc/69/28/82/553692882.db2.gz FYYJFKPGDMKTPG-UHFFFAOYSA-N 1 0 513.678 5.576 10 0 KKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000020874664 553700991 /nfs/dbraw/zinc/70/09/91/553700991.db2.gz JVGZNIJYHOIWCZ-UHFFFAOYSA-N 1 0 524.488 5.584 10 0 KKAERO COc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876359 553701049 /nfs/dbraw/zinc/70/10/49/553701049.db2.gz BVNRWJNBLVAJBF-UHFFFAOYSA-N 1 0 513.234 6.815 10 0 KKAERO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874931 553701087 /nfs/dbraw/zinc/70/10/87/553701087.db2.gz VKXMZOIHSLWLMB-UHFFFAOYSA-N 1 0 510.063 5.484 10 0 KKAERO COc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000020876293 553701092 /nfs/dbraw/zinc/70/10/92/553701092.db2.gz WBKZITNATDLMOL-UHFFFAOYSA-N 1 0 514.026 5.314 10 0 KKAERO O[C@H](C[C@@H]1c2ccc(Br)cc2-c2cc(Br)cc(Br)c21)CN1CC[NH+](C[C@@H](O)CC2c3ccccc3-c3ccccc32)CC1 ZINC000095742830 553712443 /nfs/dbraw/zinc/71/24/43/553712443.db2.gz NFKZAYGAZSLISU-VIPXIGFPSA-N 1 0 767.400 8.019 10 0 KKAERO COc1ccc(OCc2ccccc2)cc1OCC[NH2+]C[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000022051179 553723595 /nfs/dbraw/zinc/72/35/95/553723595.db2.gz VZHXJWOZEWRBDU-HSZRJFAPSA-N 1 0 512.606 5.317 10 0 in-vitro KKAERO C[N@H+](CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2 ZINC000001890661 561680112 /nfs/dbraw/zinc/68/01/12/561680112.db2.gz DTCZSWHPFSCCJV-MUUNZHRXSA-N 1 0 542.742 5.691 10 0 KKAERO COc1ccc(CCC[NH+]2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC ZINC000003813517 561682712 /nfs/dbraw/zinc/68/27/12/561682712.db2.gz UVOCSZKGWJOKNN-UHFFFAOYSA-N 1 0 503.039 5.018 10 0 in-vitro KKAERO C[N@H+](CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2 ZINC000003928338 561687028 /nfs/dbraw/zinc/68/70/28/561687028.db2.gz DTCZSWHPFSCCJV-NDEPHWFRSA-N 1 0 542.742 5.691 10 0 KKAERO CN(C)C(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1 ZINC000004216287 561694393 /nfs/dbraw/zinc/69/43/93/561694393.db2.gz WPYGCZCMGMVGNO-UHFFFAOYSA-N 1 0 545.045 6.107 10 0 endogenous,in-man KKAERO CC[C@H](C1=Nc2cc(Cl)ccc2CN1Cc1ccccc1)N(CCC[NH+](C)C)C(=O)c1ccc(Br)cc1 ZINC000100031220 554185697 /nfs/dbraw/zinc/18/56/97/554185697.db2.gz XNGNNAPGNJEQBE-MUUNZHRXSA-N 1 0 581.986 7.021 10 0 KKAERO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1 ZINC000102556012 554964348 /nfs/dbraw/zinc/96/43/48/554964348.db2.gz IXIAYDYJIXIYMI-UHFFFAOYSA-N 1 0 525.270 6.684 10 0 KKAERO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000102558028 554965634 /nfs/dbraw/zinc/96/56/34/554965634.db2.gz SUNQWESFNIKBOW-UHFFFAOYSA-N 1 0 540.487 5.203 10 0 KKAERO CC[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC[NH+](C)C)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000103221509 555341178 /nfs/dbraw/zinc/34/11/78/555341178.db2.gz VMDSHEHSFJKCPW-RUZDIDTESA-N 1 0 590.021 6.744 10 0 KKAERO CSCC[C@H](NC(=O)c1cc(NC[C@@H]2C[C@H](SC(=O)c3cccnc3)C[NH2+]2)ccc1CCc1ccc(F)cc1)C(=O)OC(C)C ZINC000029551295 562031095 /nfs/dbraw/zinc/03/10/95/562031095.db2.gz HKGUHEGKBLYKHY-QMOZSOIISA-N 1 0 652.858 5.525 10 0 KKAERO CCCCC[C@H](C)[C@@H](C)c1cc(OC(=O)CCC[NH+]2CCCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1 ZINC000040163159 562073221 /nfs/dbraw/zinc/07/32/21/562073221.db2.gz DRVZFWZGQKGHQO-GMQQYTKMSA-N 1 0 537.829 9.313 10 0 in-man KKAERO COc1ccc(/C=C/C(=O)NCCc2cc(Br)c(OCCC[NH3+])c(Br)c2)cc1Br ZINC000049872118 562689770 /nfs/dbraw/zinc/68/97/70/562689770.db2.gz MZLANVULBFGHHK-GQCTYLIASA-N 1 0 591.138 5.082 10 0 KKAERO CCN1c2ccc3ccccc3c2C(C)(C)/C1=C\C=C\C=C\C1=[N+](CC)c2ccc3ccccc3c2C1(C)C ZINC000201168886 562873496 /nfs/dbraw/zinc/87/34/96/562873496.db2.gz PXBFNXDUSGQEAR-UHFFFAOYSA-N 1 0 511.733 9.203 10 0 KKAERO COc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(C)c3c(C[NH+]4CCN(C)CC4)c(-c4ccccc4)nn23)cc1 ZINC000299825912 562883696 /nfs/dbraw/zinc/88/36/96/562883696.db2.gz CVXJGPGWNCBXFY-UHFFFAOYSA-N 1 0 559.636 6.449 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000104316484 571378996 /nfs/dbraw/zinc/37/89/96/571378996.db2.gz PGTDINXSQIOGTJ-UHFFFAOYSA-N 1 0 543.716 7.719 10 0 KKAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000104318447 571379031 /nfs/dbraw/zinc/37/90/31/571379031.db2.gz FTXCZKGWMXWYIK-UHFFFAOYSA-N 1 0 530.290 5.836 10 0 KKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000104315259 571379045 /nfs/dbraw/zinc/37/90/45/571379045.db2.gz NLLZQKFFRGYUAB-UHFFFAOYSA-N 1 0 525.270 7.032 10 0 KKAERO COc1cc(C(=O)N2CC[C@](CC[N@@H+]3CC[C@H](c4ccccc4)[C@H](C(N)=O)C3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000150343688 571459097 /nfs/dbraw/zinc/45/90/97/571459097.db2.gz XFSIXSFGDRTCKQ-UVNCRYBCSA-N 1 0 640.608 5.784 10 0 KKAERO COc1cccc2c1[nH]c1c2c(OC)c[n+]2c1CCC[C@@H]2c1ncc(OC)c2c3cccc(OC)c3[nH]c21 ZINC000014655555 291982830 /nfs/dbraw/zinc/98/28/30/291982830.db2.gz ZHIAAGUQJJWYBK-LJQANCHMSA-O 1 0 509.586 5.598 10 0 biogenic KKAERO CCOC(=O)c1c2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2n(-c2ccccc2)c1C[NH2+]Cc1ccccc1 ZINC000008453848 553067157 /nfs/dbraw/zinc/06/71/57/553067157.db2.gz KFOJBTTXHVOLBU-UHFFFAOYSA-N 1 0 554.668 6.173 10 0 KKAERO C[N@H+](CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)CCN1C(=O)S/C(=C\c2ccc(C(C)(C)C)cc2)C1=O ZINC000008766755 553139172 /nfs/dbraw/zinc/13/91/72/553139172.db2.gz CHJATMATCZOTDK-BOYKQRMESA-N 1 0 584.163 6.342 10 0 KKAERO Clc1ccc(Cn2cc(C[NH2+]CCSc3nnnn3-c3ccccc3)c3ccccc32)c(Cl)c1 ZINC000010315665 553333199 /nfs/dbraw/zinc/33/31/99/553333199.db2.gz YOQKRNMCVFDRNB-UHFFFAOYSA-N 1 0 509.466 5.854 10 0 KKAERO Clc1ccc(Cn2cc(C[NH2+]CCCSc3nnnn3-c3ccccc3)c3ccccc32)c(Cl)c1 ZINC000010315668 553333225 /nfs/dbraw/zinc/33/32/25/553333225.db2.gz DVQHJRFQPXIFHI-UHFFFAOYSA-N 1 0 523.493 6.244 10 0 KKAERO Brc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1 ZINC000010474977 553337268 /nfs/dbraw/zinc/33/72/68/553337268.db2.gz WRBKRQGOBZSGMN-UHFFFAOYSA-N 1 0 505.206 5.809 10 0 KKAERO Cc1cccc(NC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000012242744 553354772 /nfs/dbraw/zinc/35/47/72/553354772.db2.gz ADFCBDUVKKCZJW-WNCULLNHSA-N 1 0 516.652 5.654 10 0 KKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccccc1F ZINC000013722927 553486629 /nfs/dbraw/zinc/48/66/29/553486629.db2.gz ZBXGRSPFZVZHQR-UHFFFAOYSA-N 1 0 513.234 6.815 10 0 KKAERO CCOc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000013730252 553487129 /nfs/dbraw/zinc/48/71/29/553487129.db2.gz HGOVBJLDEZNMMT-UHFFFAOYSA-N 1 0 510.063 5.565 10 0 KKAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000013728002 553487145 /nfs/dbraw/zinc/48/71/45/553487145.db2.gz GEBFNYMAUIQINQ-UHFFFAOYSA-N 1 0 516.263 5.446 10 0 KKAERO O=C(N[C@@H](CCCC[NH2+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 ZINC000077291388 553659139 /nfs/dbraw/zinc/65/91/39/553659139.db2.gz MTHOMPAMWLZYCO-UWXQCODUSA-N 1 0 723.867 6.993 10 0 in-vitro KKAERO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874717 553700984 /nfs/dbraw/zinc/70/09/84/553700984.db2.gz DEENDAWRFVJVKS-UHFFFAOYSA-N 1 0 514.460 6.085 10 0 KKAERO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020875063 553701024 /nfs/dbraw/zinc/70/10/24/553701024.db2.gz AFUVQADFGQBLJJ-UHFFFAOYSA-N 1 0 510.063 5.484 10 0 KKAERO COc1ccc(OCc2ccccc2)cc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000022051184 553723554 /nfs/dbraw/zinc/72/35/54/553723554.db2.gz VZHXJWOZEWRBDU-QHCPKHFHSA-N 1 0 512.606 5.317 10 0 in-vitro KKAERO CNc1[nH+]ccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl ZINC000014963211 561748965 /nfs/dbraw/zinc/74/89/65/561748965.db2.gz LLHSZBPXQIOQJJ-UHFFFAOYSA-N 1 0 565.870 5.903 10 0 in-vitro KKAERO CC1(C)c2cccc(P(C3CCCCC3)C3CCCCC3)c2O[C@H]2C([PH+](C3CCCCC3)C3CCCCC3)=CC=C[C@@H]21 ZINC000100033082 554187111 /nfs/dbraw/zinc/18/71/11/554187111.db2.gz OFIYIILYWDAQSK-DYKQPOOOSA-N 1 0 604.840 11.715 10 0 KKAERO Cc1ccccc1NC(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101890011 554846534 /nfs/dbraw/zinc/84/65/34/554846534.db2.gz DCGQMTOPCNVCDD-SETSBSEESA-N 1 0 565.684 5.840 10 0 KKAERO Cc1cc(C)n2nc(C(=O)N3CCC[C@H](COc4ccc(C[N@@H+](C)Cc5cccc6ccccc65)cc4)C3)cc2n1 ZINC000102024928 554867361 /nfs/dbraw/zinc/86/73/61/554867361.db2.gz NQZDLLAJMHEFRO-MHZLTWQESA-N 1 0 547.703 6.063 10 0 KKAERO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000102556028 554964308 /nfs/dbraw/zinc/96/43/08/554964308.db2.gz ORFGPRFEZYOSKQ-UHFFFAOYSA-N 1 0 525.226 6.362 10 0 KKAERO O=C([C@@H]1C[C@H]([NH2+]Cc2ccc(Cl)cc2)CN1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102712701 555017315 /nfs/dbraw/zinc/01/73/15/555017315.db2.gz BXODSLNSFYGULC-XCZPVHLTSA-N 1 0 557.060 5.440 10 0 KKAERO CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000103364056 555365586 /nfs/dbraw/zinc/36/55/86/555365586.db2.gz FQKACZWTQSCBCU-NRFANRHFSA-N 1 0 574.589 5.075 10 0 KKAERO CCCC[NH+](CCCC)[C@H](CO)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 ZINC000103555352 555445812 /nfs/dbraw/zinc/44/58/12/555445812.db2.gz AGQOFEQBDUCCRH-OXTLUBNBSA-N 1 0 528.951 9.152 10 0 in-vitro KKAERO COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(CN5CC[NH+](C)CC5)cc4)ccc3C)n2)cc1 ZINC000039260281 562073043 /nfs/dbraw/zinc/07/30/43/562073043.db2.gz GYWHBDTXHKFFLF-UHFFFAOYSA-N 1 0 615.742 5.738 10 0 in-vitro KKAERO CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)[C@@H]1CCC[N@H+](Cc2cccc3c2NCC3)C1 ZINC000089210306 562753619 /nfs/dbraw/zinc/75/36/19/562753619.db2.gz QCHMPSACYGRTML-AREMUKBSSA-N 1 0 510.122 5.920 10 0 KKAERO Cc1nc(-c2ccco2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000008623434 571360490 /nfs/dbraw/zinc/36/04/90/571360490.db2.gz RSVUVEAPBHNMGV-SYVJQLTCSA-N 1 0 510.594 6.264 10 0 biogenic KKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000104315749 571379042 /nfs/dbraw/zinc/37/90/42/571379042.db2.gz BCXDNESTGXVUJK-UHFFFAOYSA-N 1 0 529.689 7.329 10 0 KKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000104314605 571379043 /nfs/dbraw/zinc/37/90/43/571379043.db2.gz CQQSKIWETNMWLU-UHFFFAOYSA-N 1 0 525.270 6.684 10 0 KKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000104317653 571379054 /nfs/dbraw/zinc/37/90/54/571379054.db2.gz NUQYDALTMQWSQM-GOSISDBHSA-N 1 0 537.325 7.845 10 0 KKAERO Clc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)c(Cl)c1 ZINC000104316717 571379057 /nfs/dbraw/zinc/37/90/57/571379057.db2.gz FIQDHYLKKIDSQC-UHFFFAOYSA-N 1 0 544.114 7.430 10 0 KKAERO COc1cc(C(=O)N2CC[C@](CC[N@@H+]3CC[C@@H](c4ccccc4)[C@@H](C(N)=O)C3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000252508183 572261938 /nfs/dbraw/zinc/26/19/38/572261938.db2.gz XFSIXSFGDRTCKQ-KTYLLXISSA-N 1 0 640.608 5.784 10 0 KKAERO Cc1c(C[NH2+]CCCSc2nnnn2-c2ccccc2)c2ccccc2n1Cc1ccccc1Cl ZINC000010315669 553333271 /nfs/dbraw/zinc/33/32/71/553333271.db2.gz ZTEFLSCMJVXQKX-UHFFFAOYSA-N 1 0 503.075 5.899 10 0 KKAERO Cc1c(C[NH2+]CCSc2nnnn2-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315666 553333294 /nfs/dbraw/zinc/33/32/94/553333294.db2.gz NGAXOYPGLMIJDN-UHFFFAOYSA-N 1 0 523.493 6.162 10 0 KKAERO COc1cc(C[NH+]2CCC3(CCC(=O)N3OCc3ccccc3F)CC2)ccc1OCc1ccccc1 ZINC000072121923 553640535 /nfs/dbraw/zinc/64/05/35/553640535.db2.gz CLIKQKYSDVKVRS-UHFFFAOYSA-N 1 0 504.602 5.502 10 0 KKAERO Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@H+]2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(OCc2ccccc2)cc1 ZINC000077273036 553657307 /nfs/dbraw/zinc/65/73/07/553657307.db2.gz ZVDOVYMVSGQZAX-TUOSCBPDSA-N 1 0 619.801 7.530 10 0 in-vitro KKAERO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000020476791 553657447 /nfs/dbraw/zinc/65/74/47/553657447.db2.gz FQVWCYZZHLYAIN-UHFFFAOYSA-N 1 0 505.250 6.132 10 0 KKAERO Brc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccccc1 ZINC000020476862 553657463 /nfs/dbraw/zinc/65/74/63/553657463.db2.gz RHAXYDYTSPEQIN-UHFFFAOYSA-N 1 0 514.261 6.604 10 0 KKAERO Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccs3)[C@@H](c3ccc(Cl)cc3)[NH2+][C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000095719277 553709839 /nfs/dbraw/zinc/70/98/39/553709839.db2.gz YZHCZWLUIAZWEZ-FPCALVHFSA-N 1 0 526.023 8.397 10 0 KKAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000022936834 553768194 /nfs/dbraw/zinc/76/81/94/553768194.db2.gz ZZGFWIUPKHHEMF-QGZVFWFLSA-N 1 0 502.280 5.917 10 0 KKAERO Cc1sc(C2=C(N)N(C3CC[NH+](Cc4ccccc4)CC3)CC2=O)nc1-c1ccc(Br)cc1 ZINC000034784685 554004102 /nfs/dbraw/zinc/00/41/02/554004102.db2.gz JFYLDBUZQJJJMH-UHFFFAOYSA-N 1 0 523.500 5.058 10 0 KKAERO CC1(C)c2cccc(P(C3CCCCC3)C3CCCCC3)c2O[C@@H]2C([PH+](C3CCCCC3)C3CCCCC3)=CC=C[C@H]21 ZINC000100033088 554187415 /nfs/dbraw/zinc/18/74/15/554187415.db2.gz OFIYIILYWDAQSK-GOJCVTOHSA-N 1 0 604.840 11.715 10 0 KKAERO O=C(c1ccccc1F)N(CC[NH+]1CCCCC1)Cc1csc(COc2cc(Cl)ccc2Cl)n1 ZINC000036124421 554196636 /nfs/dbraw/zinc/19/66/36/554196636.db2.gz ODVHDMUXGONCED-UHFFFAOYSA-N 1 0 522.473 6.296 10 0 KKAERO CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(I)c2)c1 ZINC000024904840 561762607 /nfs/dbraw/zinc/76/26/07/561762607.db2.gz FSQSHDXWJKXBPP-XZWHSSHBSA-N 1 0 677.574 5.632 10 0 in-vitro KKAERO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@@H]3c3ccccc3C)C[C@H]2C)c(C)c1 ZINC000101340937 554735235 /nfs/dbraw/zinc/73/52/35/554735235.db2.gz XJIHYSSITLBUAM-RNAHPLFWSA-N 1 0 565.805 5.241 10 0 KKAERO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000101341556 554735706 /nfs/dbraw/zinc/73/57/06/554735706.db2.gz QOZDXEBRKJMSEM-UVDDSOTQSA-N 1 0 577.747 5.300 10 0 KKAERO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1OC ZINC000102554414 554963779 /nfs/dbraw/zinc/96/37/79/554963779.db2.gz MHKJTBNQJSUGNG-UHFFFAOYSA-N 1 0 535.276 6.140 10 0 KKAERO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000102555935 554964319 /nfs/dbraw/zinc/96/43/19/554964319.db2.gz XWTIMDWNVBJCAH-UHFFFAOYSA-N 1 0 595.350 6.201 10 0 KKAERO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1OC ZINC000102556069 554964390 /nfs/dbraw/zinc/96/43/90/554964390.db2.gz AOQFOJSYNPNVIJ-UHFFFAOYSA-N 1 0 555.296 6.693 10 0 KKAERO CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccc(Br)cc2Br)nc2ccccc21 ZINC000103625282 555457277 /nfs/dbraw/zinc/45/72/77/555457277.db2.gz ISGXWVQJYZSPJF-FDPSAONLSA-N 1 0 546.351 7.248 10 0 KKAERO C[NH+](C)Cc1cccc(-c2cnn3c2nccc3-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1 ZINC000049112193 562664565 /nfs/dbraw/zinc/66/45/65/562664565.db2.gz YNTFITDLPCWGGI-UHFFFAOYSA-N 1 0 515.539 6.396 10 0 KKAERO CC(C)Oc1cc(C2CC[NH+](C)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3OC(F)(F)F)c2n1 ZINC000205115810 562874982 /nfs/dbraw/zinc/87/49/82/562874982.db2.gz DNMDZYZOWVOBFJ-UHFFFAOYSA-N 1 0 585.652 6.696 10 0 KKAERO CC(C)[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@H](O)COc1ccccc1 ZINC000104912702 571387613 /nfs/dbraw/zinc/38/76/13/571387613.db2.gz CVZDDPDJXSCPDO-PMERELPUSA-N 1 0 555.763 6.187 10 0 KKAERO COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C[C@H]3[C@@H](c4c(C)[nH]c5ccccc54)C3(C)C)CC[NH+](C)CC2)cc1 ZINC000150573813 571521586 /nfs/dbraw/zinc/52/15/86/571521586.db2.gz FWQOSJCBBKJRJX-NHZFLZHXSA-N 1 0 660.781 7.765 10 0 KKAERO C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000253388992 572283159 /nfs/dbraw/zinc/28/31/59/572283159.db2.gz QOZDXEBRKJMSEM-WKRVVKTRSA-N 1 0 577.747 5.300 10 0 KKAERO C[N+](C)(CCC[NH2+]C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)[O-] ZINC000159644744 717154660 /nfs/dbraw/zinc/15/46/60/717154660.db2.gz IYAILADQVOJMHN-JTQLQIEISA-O 1 0 651.378 5.278 10 0 KKAERO COc1cc(C(=O)N2CC[C@@](CC[NH+]3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000003930916 552422743 /nfs/dbraw/zinc/42/27/43/552422743.db2.gz WZMVQZJKOVPVGZ-MGBGTMOVSA-N 1 0 640.608 5.712 10 0 KKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013719539 553486626 /nfs/dbraw/zinc/48/66/26/553486626.db2.gz DVEQKOLXIKGMJA-UHFFFAOYSA-N 1 0 505.280 6.640 10 0 KKAERO CCOc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013721719 553486635 /nfs/dbraw/zinc/48/66/35/553486635.db2.gz FRPZRQUBVIRSJI-UHFFFAOYSA-N 1 0 505.280 6.638 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013721039 553486641 /nfs/dbraw/zinc/48/66/41/553486641.db2.gz DYERFBIAWSJETG-UHFFFAOYSA-N 1 0 509.271 7.066 10 0 KKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000013726609 553486968 /nfs/dbraw/zinc/48/69/68/553486968.db2.gz ZAZFQFJWWBJRNW-KRWDZBQOSA-N 1 0 523.298 7.454 10 0 KKAERO CC1(C)O[C@H]2[C@@H](OCc3ccccc3)O[C@H]([C@H]([NH3+])COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O1 ZINC000072130302 553641150 /nfs/dbraw/zinc/64/11/50/553641150.db2.gz BTBAKPKYLDUOFM-AALIFHQRSA-N 1 0 551.683 5.784 10 0 in-vitro KKAERO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)N(C)CC3 ZINC000085835871 553687128 /nfs/dbraw/zinc/68/71/28/553687128.db2.gz UYNHKOIUEXICNQ-URLMMPGGSA-N 1 0 638.761 6.868 10 0 KKAERO COc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876396 553700964 /nfs/dbraw/zinc/70/09/64/553700964.db2.gz NZAWKPJSVMMBOD-UHFFFAOYSA-N 1 0 501.292 7.546 10 0 KKAERO COc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876394 553701002 /nfs/dbraw/zinc/70/10/02/553701002.db2.gz SSTRWBSIRMGJHB-UHFFFAOYSA-N 1 0 503.308 7.648 10 0 KKAERO Cc1ccc([C@@H]2[NH2+][C@@H](c3ccc(C)cc3)C3C(=O)C2[C@@H](c2ccc(C)cc2)N[C@@H]3c2ccc(C)cc2)cc1 ZINC000095630015 553706379 /nfs/dbraw/zinc/70/63/79/553706379.db2.gz ZXBIKBZGIDVZNP-HEOWHWMBSA-N 1 0 500.686 7.193 10 0 KKAERO Cc1ccc(C(=O)[C@H]2[C@@H](c3cccs3)[C@@H](c3ccc(Cl)cc3)[NH2+][C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000095719276 553709836 /nfs/dbraw/zinc/70/98/36/553709836.db2.gz YZHCZWLUIAZWEZ-HVWQDESWSA-N 1 0 526.023 8.397 10 0 KKAERO O[C@@H](CC1c2ccccc2-c2ccccc21)C[NH+]1CCN(C[C@@H](O)C[C@@H]2c3ccc(Br)cc3-c3cc(Br)cc(Br)c32)CC1 ZINC000095742837 553712401 /nfs/dbraw/zinc/71/24/01/553712401.db2.gz NFKZAYGAZSLISU-JCGBMYGUSA-N 1 0 767.400 8.019 10 0 KKAERO CC[C@H]1OC(=O)[C@H](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)(OCC=Cc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C ZINC000009574816 561709124 /nfs/dbraw/zinc/70/91/24/561709124.db2.gz PENDGIOBPJLVBT-ONLVEXIXSA-N 1 0 765.945 5.110 10 0 investigational KKAERO O=C(NCc1ccccn1)c1cccc(CSc2nc(-c3ccccc3)cc(N3CC[NH+](Cc4ccccc4)CC3)n2)c1 ZINC000098015096 554095792 /nfs/dbraw/zinc/09/57/92/554095792.db2.gz ZDVJWFQFNOVIOK-UHFFFAOYSA-N 1 0 586.765 6.083 10 0 KKAERO COc1ccccc1-c1ccc(C(=O)NCCc2cccc(Cl)c2)c(N2CCC([N@@H+]3CCC[C@@H](CO)C3)CC2)n1 ZINC000101730454 554833519 /nfs/dbraw/zinc/83/35/19/554833519.db2.gz JEQISFWJTCWHEV-XMMPIXPASA-N 1 0 563.142 5.056 10 0 KKAERO O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H]([NH2+]Cc2ccc(C(F)(F)F)cc2)CN1Cc1ccc(Cl)cc1 ZINC000102534763 554954957 /nfs/dbraw/zinc/95/49/57/554954957.db2.gz PAJDMSQKKKPQDT-DQEYMECFSA-N 1 0 560.016 5.179 10 0 KKAERO COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000102649297 554994755 /nfs/dbraw/zinc/99/47/55/554994755.db2.gz PAJQUCMNMQNDPR-LITSAYRRSA-N 1 0 547.143 5.780 10 0 KKAERO COc1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3cccc(OC)c3OC)CC[C@H]2N2CCN(c3ccccc3F)CC2)c1 ZINC000102698972 555012394 /nfs/dbraw/zinc/01/23/94/555012394.db2.gz CSMLJHKSJPFNKS-SETSBSEESA-N 1 0 590.740 5.283 10 0 KKAERO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)c1ccc(Cl)cc1Cl ZINC000102832032 555079134 /nfs/dbraw/zinc/07/91/34/555079134.db2.gz ZENPHQMNKJEZBO-UHFFFAOYSA-N 1 0 548.490 5.057 10 0 KKAERO CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000103364054 555365615 /nfs/dbraw/zinc/36/56/15/555365615.db2.gz FQKACZWTQSCBCU-OAQYLSRUSA-N 1 0 574.589 5.075 10 0 KKAERO Cc1cc(-c2ccc3c(c2)CC[N@@H+](CCCSc2nnc(-c4cccc5nc(C)ccc54)n2C)CC3)n(C)n1 ZINC000028712499 561953008 /nfs/dbraw/zinc/95/30/08/561953008.db2.gz WIHMMKGUBDZGEG-UHFFFAOYSA-N 1 0 537.737 5.631 10 0 KKAERO CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CC(C)(C)C[NH+](C)C)cc1 ZINC000028823388 561967897 /nfs/dbraw/zinc/96/78/97/561967897.db2.gz VCXGGLZDPBCQCB-UHFFFAOYSA-N 1 0 547.788 7.105 10 0 KKAERO C[NH2+]CCCn1c2cc(C(=O)N(CCC(C)C)CCC(C)C)ccc2nc1Nc1ccc(C(C)=O)cc1 ZINC000028823372 561967954 /nfs/dbraw/zinc/96/79/54/561967954.db2.gz LEMPWTQZVYYTGD-UHFFFAOYSA-N 1 0 505.707 6.126 10 0 KKAERO COc1cc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH3+])cc(OC)c1OC ZINC000028823356 561967974 /nfs/dbraw/zinc/96/79/74/561967974.db2.gz ZBNRQFSSANJIQJ-UHFFFAOYSA-N 1 0 539.721 5.689 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000104316535 571379020 /nfs/dbraw/zinc/37/90/20/571379020.db2.gz FZFGATVCAILUOI-UHFFFAOYSA-N 1 0 533.710 8.264 10 0 KKAERO O=C(Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](CO)O1)c1ccccc1 ZINC000150099326 571456992 /nfs/dbraw/zinc/45/69/92/571456992.db2.gz XFQQPEYYQOKYTE-FIRIVFDPSA-N 1 0 596.691 5.262 10 0 KKAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]Cc3cccnc3)C[C@@H](c3cccc(Cl)c3)N21 ZINC000020504050 291957598 /nfs/dbraw/zinc/95/75/98/291957598.db2.gz NZJPZNPATPGGEH-DXXVALNZSA-N 1 0 501.030 5.351 10 0 KKAERO CC[NH+](CC)CCCCNc1nc2cc(Cl)c(Cl)cc2nc1-c1ccc(-c2cccs2)s1 ZINC000002007560 551736300 /nfs/dbraw/zinc/73/63/00/551736300.db2.gz MOTWHVHXEUGRAJ-UHFFFAOYSA-N 1 0 505.540 7.928 10 0 KKAERO CC(=O)N(C)C1(c2ccccc2)CC[NH+](CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1 ZINC000003935475 552423050 /nfs/dbraw/zinc/42/30/50/552423050.db2.gz DZOJBGLFWINFBF-UMSFTDKQSA-N 1 0 606.638 7.417 10 0 investigational KKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000013719689 553486679 /nfs/dbraw/zinc/48/66/79/553486679.db2.gz SBQSHPGOHRRMBQ-UHFFFAOYSA-N 1 0 519.307 7.030 10 0 KKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013725629 553486884 /nfs/dbraw/zinc/48/68/84/553486884.db2.gz VWIBDOZTSDDNGW-LJQANCHMSA-N 1 0 502.880 7.191 10 0 KKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000013726612 553486914 /nfs/dbraw/zinc/48/69/14/553486914.db2.gz ZAZFQFJWWBJRNW-QGZVFWFLSA-N 1 0 523.298 7.454 10 0 KKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(C)cc1 ZINC000013723216 553486959 /nfs/dbraw/zinc/48/69/59/553486959.db2.gz VHGYGWQVACPALH-UHFFFAOYSA-N 1 0 509.271 6.984 10 0 KKAERO COc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876357 553701104 /nfs/dbraw/zinc/70/11/04/553701104.db2.gz CCJCLYBAUJOVML-UHFFFAOYSA-N 1 0 513.234 6.815 10 0 KKAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936034 553768180 /nfs/dbraw/zinc/76/81/80/553768180.db2.gz RSESNOKYCHGODK-SFHVURJKSA-N 1 0 502.280 5.917 10 0 KKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022936203 553768188 /nfs/dbraw/zinc/76/81/88/553768188.db2.gz RAVMOKASDHDRKR-LJQANCHMSA-N 1 0 516.307 6.308 10 0 KKAERO O=c1cc(NCCC[NH2+][C@@H]2CCOc3c(Br)cc(Br)cc32)[nH]c2ccsc21 ZINC000043173277 554297359 /nfs/dbraw/zinc/29/73/59/554297359.db2.gz NNTYBKTXMKBRFA-CQSZACIVSA-N 1 0 513.255 5.030 10 0 investigational KKAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCc3c[nH]cn3)C[C@@H](c3ccc(C(C)C)cc3)N21 ZINC000067879314 554534532 /nfs/dbraw/zinc/53/45/32/554534532.db2.gz QZJLEKMYVQZXLE-LPWOILPXSA-N 1 0 511.670 5.191 10 0 biogenic KKAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000101038065 554567044 /nfs/dbraw/zinc/56/70/44/554567044.db2.gz VBVWAAWXHZBCNQ-UHFFFAOYSA-N 1 0 587.124 5.223 10 0 KKAERO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCc1ccc(F)cc1)CC2 ZINC000102703909 555013683 /nfs/dbraw/zinc/01/36/83/555013683.db2.gz QFXDTBGLSGNZTC-FREGXXQWSA-N 1 0 580.144 5.842 10 0 KKAERO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCC1CCCCC1)CC2 ZINC000102711882 555017047 /nfs/dbraw/zinc/01/70/47/555017047.db2.gz NOHAXFYZRGOXIO-BHBYDHKZSA-N 1 0 568.202 6.083 10 0 KKAERO CCCC[NH+](CCCC)[C@@H](CO)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 ZINC000103555350 555445777 /nfs/dbraw/zinc/44/57/77/555445777.db2.gz AGQOFEQBDUCCRH-PZKKRVAUSA-N 1 0 528.951 9.152 10 0 in-vitro KKAERO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000103590169 555452459 /nfs/dbraw/zinc/45/24/59/555452459.db2.gz VTVBKFZWZQABHE-YFKJYVEOSA-N 1 0 553.368 8.182 10 0 KKAERO CC[NH+](CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Br)cc2Br)nc2ccccc21 ZINC000103625286 555457294 /nfs/dbraw/zinc/45/72/94/555457294.db2.gz ISGXWVQJYZSPJF-DUVHGLKDSA-N 1 0 546.351 7.248 10 0 KKAERO CCCCC[C@H](C)[C@@H](C)c1cc(OC(=O)CCC[NH+]2CCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1 ZINC000299846931 562889774 /nfs/dbraw/zinc/88/97/74/562889774.db2.gz LVGOHLZRHCXTJK-UODIDJSMSA-N 1 0 523.802 8.923 10 0 KKAERO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)N(C)CC3 ZINC000105354554 565198218 /nfs/dbraw/zinc/19/82/18/565198218.db2.gz UYNHKOIUEXICNQ-WDYNHAJCSA-N 1 0 638.761 6.868 10 0 KKAERO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000103959306 571370492 /nfs/dbraw/zinc/37/04/92/571370492.db2.gz GTHLZZZLVAVHDS-UHFFFAOYSA-N 1 0 574.324 5.323 10 0 KKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccccc1Cl ZINC000104316422 571379002 /nfs/dbraw/zinc/37/90/02/571379002.db2.gz PXJIRUHKCBGDKC-UHFFFAOYSA-N 1 0 529.689 7.329 10 0 KKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000104314820 571379026 /nfs/dbraw/zinc/37/90/26/571379026.db2.gz PMFOKHYJSNJJCM-UHFFFAOYSA-N 1 0 525.270 6.684 10 0 KKAERO CC[NH+](CC)Cc1ccc(OCC[C@H]2CC[C@H]3[C@@H]4[C@H](C)Cc5cc(O)ccc5[C@H]4CC[C@]23C)c(OC)c1 ZINC000003964740 552424213 /nfs/dbraw/zinc/42/42/13/552424213.db2.gz OHCPNHFLPCVWRG-MWSJHZLTSA-N 1 0 505.743 7.430 10 0 investigational KKAERO O=C(c1ccc(F)cc1)C1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000004215745 552450041 /nfs/dbraw/zinc/45/00/41/552450041.db2.gz XMUZRUCADGTCPX-UHFFFAOYSA-N 1 0 514.588 7.432 10 0 in-man KKAERO Brc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1 ZINC000010475426 553337255 /nfs/dbraw/zinc/33/72/55/553337255.db2.gz ZXXXBYIGDJHAEI-UHFFFAOYSA-N 1 0 510.461 5.276 10 0 KKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013720115 553486643 /nfs/dbraw/zinc/48/66/43/553486643.db2.gz AJHGGIJCWPNTIV-UHFFFAOYSA-N 1 0 505.280 6.640 10 0 KKAERO Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C[N@@H+]5CC[C@@H](O)C5)cc3)CC4)cc12 ZINC000014210470 553506380 /nfs/dbraw/zinc/50/63/80/553506380.db2.gz DFRIQJHMGZBFOM-JOCHJYFZSA-N 1 0 588.590 5.051 10 0 in-vivo KKAERO CC1(C)O[C@@H]2[C@@H]([C@H]([NH3+])COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](OCc3ccccc3)[C@@H]2O1 ZINC000072130303 553641131 /nfs/dbraw/zinc/64/11/31/553641131.db2.gz BTBAKPKYLDUOFM-UPYFENACSA-N 1 0 551.683 5.784 10 0 in-vitro KKAERO CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[n+](C)cs2)C(C)C)cs1 ZINC000072131591 553643136 /nfs/dbraw/zinc/64/31/36/553643136.db2.gz KFDLAKIVWNNSHP-UYDQTSAYSA-O 1 0 735.997 5.335 10 0 in-vitro KKAERO Cc1ccc([C@@H]2N[C@H](c3ccc(C)cc3)C3C(=O)C2[C@@H](c2ccc(C)cc2)[NH2+][C@H]3c2ccc(C)cc2)cc1 ZINC000020458937 553654308 /nfs/dbraw/zinc/65/43/08/553654308.db2.gz ZXBIKBZGIDVZNP-XYWJRZMHSA-N 1 0 500.686 7.193 10 0 KKAERO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)N(C)CC3 ZINC000085541011 553683118 /nfs/dbraw/zinc/68/31/18/553683118.db2.gz UYNHKOIUEXICNQ-FQLXRVMXSA-N 1 0 638.761 6.868 10 0 biogenic,in-vitro KKAERO COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)sc(-c2ccc(O)cc2)c3C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000094307141 553696587 /nfs/dbraw/zinc/69/65/87/553696587.db2.gz YTQUGBSKLJTRQN-VNHHXXGGSA-N 1 0 789.856 5.441 10 0 in-vitro KKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000020874663 553700971 /nfs/dbraw/zinc/70/09/71/553700971.db2.gz RNARZOKRBPIJHL-UHFFFAOYSA-N 1 0 510.461 5.194 10 0 KKAERO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876303 553701040 /nfs/dbraw/zinc/70/10/40/553701040.db2.gz AZVRUPRORMAENI-UHFFFAOYSA-N 1 0 525.314 7.258 10 0 KKAERO COc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876307 553701073 /nfs/dbraw/zinc/70/10/73/553701073.db2.gz FXCYIXRJYJMQLN-UHFFFAOYSA-N 1 0 518.279 5.155 10 0 KKAERO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874683 553701085 /nfs/dbraw/zinc/70/10/85/553701085.db2.gz MUMPUASHOJIECS-YBASOACISA-N 1 0 512.532 7.574 10 0 KKAERO CC(C)c1nnc(CO)n1C1C[C@H]2CC[C@@H](C1)[N@H+]2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 ZINC000022060839 553725145 /nfs/dbraw/zinc/72/51/45/553725145.db2.gz QYAXWUVUSZZECX-NPZNXQLHSA-N 1 0 529.676 5.135 10 0 in-vitro KKAERO CC(=O)OC[n+]1cccc([C@H]2SCc3c(C(=O)c4cn(C(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)ccn32)c1 ZINC000003930598 561687362 /nfs/dbraw/zinc/68/73/62/561687362.db2.gz QWJUQXUPQOVZHR-WJOKGBTCSA-N 1 0 583.665 5.611 10 0 investigational KKAERO CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH+]2CCCCC2)cc1 ZINC000003940094 561689194 /nfs/dbraw/zinc/68/91/94/561689194.db2.gz CXGYZUHRSDOJIS-UHFFFAOYSA-N 1 0 559.799 7.393 10 0 KKAERO Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N(CC[NH+](C)C)Cc3ccccc3)cs2)nnc1-c1ccccc1Cl ZINC000098017623 554109374 /nfs/dbraw/zinc/10/93/74/554109374.db2.gz IJCWYHKEPZXGTB-UHFFFAOYSA-N 1 0 637.662 7.502 10 0 KKAERO COc1ccccc1C(=O)N(CC[NH+](C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036249022 554209891 /nfs/dbraw/zinc/20/98/91/554209891.db2.gz AEQLETGVZXENLD-UHFFFAOYSA-N 1 0 510.638 5.117 10 0 KKAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000101036663 554565714 /nfs/dbraw/zinc/56/57/14/554565714.db2.gz JAVTXMPKVBSRII-UHFFFAOYSA-N 1 0 587.124 5.223 10 0 KKAERO O=C(CC[C@H]1CN(Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)NCCc1cccc(Cl)c1 ZINC000101889970 554846480 /nfs/dbraw/zinc/84/64/80/554846480.db2.gz KWSQFWUPILTPGQ-FREGXXQWSA-N 1 0 564.149 5.026 10 0 KKAERO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000102556950 554964887 /nfs/dbraw/zinc/96/48/87/554964887.db2.gz OECMFWUBANOLMD-UHFFFAOYSA-N 1 0 554.514 5.593 10 0 KKAERO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000102558019 554965684 /nfs/dbraw/zinc/96/56/84/554965684.db2.gz IFYBYNYBWWCEOJ-UHFFFAOYSA-N 1 0 554.514 5.593 10 0 KKAERO Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCC[NH+]4CCCC4)cc3)nc12 ZINC000028702766 561947118 /nfs/dbraw/zinc/94/71/18/561947118.db2.gz PLKBPPWRKVPIKS-UHFFFAOYSA-N 1 0 557.507 5.425 10 0 KKAERO CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C\c2cc(OC)c(OC)cc2Cl)nc2cc(Cl)ccc21 ZINC000033422097 562037236 /nfs/dbraw/zinc/03/72/36/562037236.db2.gz ZEHGJPVTWNYYHP-ADYSOMBNSA-N 1 0 517.501 7.047 10 0 KKAERO CCCCC[C@H](C)[C@H](C)c1cc(OC(=O)CCC[NH+]2CCCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1 ZINC000040163161 562073202 /nfs/dbraw/zinc/07/32/02/562073202.db2.gz DRVZFWZGQKGHQO-QKDODKLFSA-N 1 0 537.829 9.313 10 0 in-man KKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000104314651 571378988 /nfs/dbraw/zinc/37/89/88/571378988.db2.gz RRQPHUPAVCXZCU-UHFFFAOYSA-N 1 0 539.297 7.075 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(F)cc1 ZINC000104316511 571378993 /nfs/dbraw/zinc/37/89/93/571378993.db2.gz BDRWEWFBRIATDM-UHFFFAOYSA-N 1 0 527.261 7.205 10 0 KKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000104316428 571379041 /nfs/dbraw/zinc/37/90/41/571379041.db2.gz IVDBHMPBOIPAHN-UHFFFAOYSA-N 1 0 564.134 7.983 10 0 KKAERO Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccs3)[C@H](c3ccc(Cl)cc3)[NH2+][C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000215705007 571584961 /nfs/dbraw/zinc/58/49/61/571584961.db2.gz YZHCZWLUIAZWEZ-JVYGEBFASA-N 1 0 526.023 8.397 10 0 KKAERO C[C@H](Oc1cc(-n2cnc3ccc(OC4CC[NH+](C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F ZINC000042889392 581098199 /nfs/dbraw/zinc/09/81/99/581098199.db2.gz SWIVJTVGOIXUKC-INIZCTEOSA-N 1 0 544.599 5.818 10 0 KKAERO Cc1nnc(-c2cc3c(cccc3OC[C@@H](O)C[NH+]3CCC(c4ccc(Cl)c(Cl)c4)CC3)o2)o1 ZINC000001493685 551683040 /nfs/dbraw/zinc/68/30/40/551683040.db2.gz XIYDIPLATGRHEC-SFHVURJKSA-N 1 0 502.398 5.717 10 0 KKAERO Cc1ccc(-c2cc3c(c(OC[C@H]4CCC[N@@H+](C)C4)c2)OCCN(C(=O)Cc2c(C)noc2C)C3)s1 ZINC000012570875 553398303 /nfs/dbraw/zinc/39/83/03/553398303.db2.gz MKRIZLUJEOSRJZ-NRFANRHFSA-N 1 0 509.672 5.013 10 0 KKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013726725 553486866 /nfs/dbraw/zinc/48/68/66/553486866.db2.gz ZHMKYDZKLLHQOE-GOSISDBHSA-N 1 0 503.278 6.902 10 0 KKAERO FC(F)(F)c1c[nH]c(-c2cc(Oc3ccc4[nH]c(Nc5ccc(C(F)(F)F)cc5)[nH+]c4c3)ccn2)n1 ZINC000070466437 553594445 /nfs/dbraw/zinc/59/44/45/553594445.db2.gz UDNNLEQKNPVZON-UHFFFAOYSA-N 1 0 504.394 6.922 10 0 KKAERO CC1(C)O[C@@H]2[C@@H]([C@@H]([NH3+])COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](OCc3ccccc3)[C@@H]2O1 ZINC000072130305 553641168 /nfs/dbraw/zinc/64/11/68/553641168.db2.gz BTBAKPKYLDUOFM-HBEMUUHUSA-N 1 0 551.683 5.784 10 0 in-vitro KKAERO COc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876370 553701098 /nfs/dbraw/zinc/70/10/98/553701098.db2.gz OEKGPOWTAULBNQ-OAQYLSRUSA-N 1 0 511.243 6.167 10 0 KKAERO COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4c2[C@H](C3)N(C)CC4)cc1OC ZINC000004098008 561693784 /nfs/dbraw/zinc/69/37/84/561693784.db2.gz UEKRHVIBSZVFQN-KYJUHHDHSA-N 1 0 726.867 7.072 10 0 in-vitro KKAERO C[C@@H](Oc1cc(-n2cnc3ccc(OC4CC[NH+](C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl ZINC000034948948 554033311 /nfs/dbraw/zinc/03/33/11/554033311.db2.gz GILNGUYOGYOZMP-MRXNPFEDSA-N 1 0 511.047 5.452 10 0 in-vitro KKAERO Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC[NH+]1CCCC1)C(=O)Cc1ccc(F)cc1 ZINC000035774039 554073638 /nfs/dbraw/zinc/07/36/38/554073638.db2.gz DWRFAHHCAMVUBP-UHFFFAOYSA-N 1 0 525.665 5.031 10 0 KKAERO Ic1ccccc1CN[C@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000040664326 554287688 /nfs/dbraw/zinc/28/76/88/554287688.db2.gz WSLTYZVXORBNLB-SVBPBHIXSA-N 1 0 508.447 5.676 10 0 in-vitro KKAERO Clc1ccc(COc2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)cc2Br)cc1 ZINC000102555751 554964034 /nfs/dbraw/zinc/96/40/34/554964034.db2.gz XPASISWHKSLTOJ-UHFFFAOYSA-N 1 0 544.906 5.929 10 0 KKAERO Cc1c(C[NH2+]CCCSc2nnnn2-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000103592281 555452741 /nfs/dbraw/zinc/45/27/41/555452741.db2.gz ULONPTVTKUPTQH-UHFFFAOYSA-N 1 0 537.520 6.553 10 0 KKAERO CCCCCN(CCCCC)C(=O)c1ccc2nc(Nc3cc(OC)c(OC)c(OC)c3)n(CCC[NH3+])c2c1 ZINC000028823367 561967915 /nfs/dbraw/zinc/96/79/15/561967915.db2.gz SSPFJHMUFWCPDS-UHFFFAOYSA-N 1 0 539.721 5.977 10 0 KKAERO CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH+]2CCOCC2)cc1 ZINC000028823384 561967925 /nfs/dbraw/zinc/96/79/25/561967925.db2.gz CQBSEUYZWAARJD-UHFFFAOYSA-N 1 0 561.771 6.239 10 0 KKAERO CC[NH+](CC)CCC[C@H](C)Nc1nc(/C=C\c2ccc(Br)cc2)nc2cc(Cl)ccc21 ZINC000033363354 562037229 /nfs/dbraw/zinc/03/72/29/562037229.db2.gz SDPFFPOZNWFUGT-BXBOZWQASA-N 1 0 501.900 7.139 10 0 KKAERO c1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[NH+]5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3ccn12 ZINC000043202641 562646952 /nfs/dbraw/zinc/64/69/52/562646952.db2.gz CQWLALVPQNJOGT-UHFFFAOYSA-N 1 0 563.669 6.171 10 0 KKAERO C[NH+](C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1 ZINC000066128693 562712809 /nfs/dbraw/zinc/71/28/09/562712809.db2.gz DZUFTTMDQLYMBE-JOCHJYFZSA-N 1 0 538.570 5.126 10 0 in-vivo KKAERO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@@H]4C2)CC[NH+]1C ZINC000030726940 565107104 /nfs/dbraw/zinc/10/71/04/565107104.db2.gz FBCXFKWMGIWMJQ-IHLOFXLRSA-N 1 0 622.762 7.162 10 0 biogenic,in-vivo KKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000104316687 571379019 /nfs/dbraw/zinc/37/90/19/571379019.db2.gz WMMJQQGFABWCFM-UHFFFAOYSA-N 1 0 564.134 7.983 10 0 KKAERO CCOc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000104318896 571379017 /nfs/dbraw/zinc/37/90/17/571379017.db2.gz VNYDFJHLKSAPAI-UHFFFAOYSA-N 1 0 530.481 5.829 10 0 KKAERO COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc54)C3(C)C)CC[NH+](C)CC2)cc1 ZINC000150573820 571521567 /nfs/dbraw/zinc/52/15/67/571521567.db2.gz FWQOSJCBBKJRJX-HKFHRXRESA-N 1 0 660.781 7.765 10 0 KKAERO COc1ccccc1N1CC[NH+]([C@@H]2CCN(Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000299767132 572135365 /nfs/dbraw/zinc/13/53/65/572135365.db2.gz FNTBZGLBJXTDJT-RBJSKKJNSA-N 1 0 548.131 5.175 10 0 KKAERO CCOc1ccc(NC(=O)N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000245343457 572239013 /nfs/dbraw/zinc/23/90/13/572239013.db2.gz PGUUYDUCKRLKMC-ONOMSOESSA-N 1 0 550.700 5.388 10 0 KKAERO C[C@H](NC(=O)c1ccc(C[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O)c1cccc2ccccc21 ZINC000011787356 553342784 /nfs/dbraw/zinc/34/27/84/553342784.db2.gz ILAJOJIRWQMQFN-FQEVSTJZSA-N 1 0 549.593 5.522 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000013721048 553486667 /nfs/dbraw/zinc/48/66/67/553486667.db2.gz NKYFFEWVIIOZSA-UHFFFAOYSA-N 1 0 509.271 7.066 10 0 KKAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013727459 553486875 /nfs/dbraw/zinc/48/68/75/553486875.db2.gz LWBPVTSLBUUUIM-UHFFFAOYSA-N 1 0 516.263 5.446 10 0 KKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000013725653 553486923 /nfs/dbraw/zinc/48/69/23/553486923.db2.gz SOVGUTCJNYLMDW-LJQANCHMSA-N 1 0 502.880 7.191 10 0 KKAERO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1CN(Cc1cccs1)CC2=O)NCc1ccccc1 ZINC000077267086 553655214 /nfs/dbraw/zinc/65/52/14/553655214.db2.gz NNBRBMVIZVVFAM-UIOOFZCWSA-N 1 0 531.722 5.094 10 0 KKAERO Cc1ccc([C@@H]2[NH2+][C@H](c3ccc(C)cc3)C3C(=O)C2[C@@H](c2ccc(C)cc2)N[C@@H]3c2ccc(C)cc2)cc1 ZINC000095630014 553706316 /nfs/dbraw/zinc/70/63/16/553706316.db2.gz ZXBIKBZGIDVZNP-FFDVQFSJSA-N 1 0 500.686 7.193 10 0 KKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022936201 553768142 /nfs/dbraw/zinc/76/81/42/553768142.db2.gz RAVMOKASDHDRKR-IBGZPJMESA-N 1 0 516.307 6.308 10 0 KKAERO CCOC(=O)Oc1ccc(/C=C/C=C/C(=O)NCC[NH+]2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000003913915 561684381 /nfs/dbraw/zinc/68/43/81/561684381.db2.gz LUOUCHOLMUUZBO-SVSXJNCISA-N 1 0 584.713 6.187 10 0 investigational KKAERO Cn1nnnc1-c1cnc(-c2ccc(C[NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)c1 ZINC000028138220 561906999 /nfs/dbraw/zinc/90/69/99/561906999.db2.gz MAIWERCSNSCGHS-UHFFFAOYSA-N 1 0 542.647 5.086 10 0 KKAERO Cc1ccc2c(cccc2-c2nnc(SCCC[N@@H+]3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)n1 ZINC000029127259 561999671 /nfs/dbraw/zinc/99/96/71/561999671.db2.gz SUTBGEJWOOOUFT-UHFFFAOYSA-N 1 0 552.626 6.082 10 0 KKAERO CCCCC[C@H](C)[C@@H](C)c1cc(OC(=O)CCC[NH+]2CCCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1 ZINC000031475739 562036254 /nfs/dbraw/zinc/03/62/54/562036254.db2.gz DRVZFWZGQKGHQO-KWXIBIRDSA-N 1 0 537.829 9.313 10 0 KKAERO CC[NH+](CC)CCC[C@H](C)Nc1nc(/C=C\c2cc(OC)c(OC)cc2Cl)nc2cc(Cl)ccc21 ZINC000033422099 562037247 /nfs/dbraw/zinc/03/72/47/562037247.db2.gz ZEHGJPVTWNYYHP-GFBZKKKVSA-N 1 0 517.501 7.047 10 0 KKAERO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3cc(Br)ccc3C2)CC1 ZINC000036351926 562059536 /nfs/dbraw/zinc/05/95/36/562059536.db2.gz WRVVPUYJWISJIA-QFIPXVFZSA-N 1 0 537.905 5.271 10 0 KKAERO O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2F)CC1 ZINC000095565384 562764612 /nfs/dbraw/zinc/76/46/12/562764612.db2.gz GPJFONZMFGVJJM-AMGIVPHBSA-N 1 0 583.655 5.805 10 0 KKAERO [NH3+]CCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 ZINC000095606811 562782447 /nfs/dbraw/zinc/78/24/47/562782447.db2.gz NMRKJTPVKAFIII-UHFFFAOYSA-N 1 0 732.863 5.104 10 0 in-vitro KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000104315545 571379047 /nfs/dbraw/zinc/37/90/47/571379047.db2.gz WQNMCQSEENUFOH-UHFFFAOYSA-N 1 0 543.716 7.719 10 0 KKAERO COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+](Cc4ccccn4)Cc4ccccn4)C=C3C)[nH]c2n1 ZINC000072320789 291982686 /nfs/dbraw/zinc/98/26/86/291982686.db2.gz OUAKZYVUZSTWLT-DPZBCOQUSA-N 1 0 510.686 5.856 10 0 biogenic KKAERO COc1cc(C(=O)N2CC[C@](CC[NH+]3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000003946365 552423442 /nfs/dbraw/zinc/42/34/42/552423442.db2.gz WZMVQZJKOVPVGZ-XIFFEERXSA-N 1 0 640.608 5.712 10 0 KKAERO Brc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccccc1 ZINC000010436546 553336444 /nfs/dbraw/zinc/33/64/44/553336444.db2.gz KVZJILBKFXHFJN-UHFFFAOYSA-N 1 0 505.294 6.849 10 0 KKAERO O=C1CC[C@@H]2C[N@@H+](Cc3cccn3-c3ccc(Cl)cn3)CC[C@@H]2N1Cc1ccc(C(F)(F)F)cc1 ZINC000012190703 553353597 /nfs/dbraw/zinc/35/35/97/553353597.db2.gz NFPARLMVWKIOSY-XXBNENTESA-N 1 0 502.968 5.558 10 0 KKAERO COc1ccccc1-c1ccc(C(=O)NCCC2=CCCCC2)c(N2CCC([N@@H+]3CCC[C@@H](CO)C3)CC2)n1 ZINC000012279343 553356116 /nfs/dbraw/zinc/35/61/16/553356116.db2.gz HSQGFCUVWLYRIV-RUZDIDTESA-N 1 0 532.729 5.051 10 0 KKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013725625 553486870 /nfs/dbraw/zinc/48/68/70/553486870.db2.gz VWIBDOZTSDDNGW-IBGZPJMESA-N 1 0 502.880 7.191 10 0 KKAERO CCOc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl ZINC000013729833 553487095 /nfs/dbraw/zinc/48/70/95/553487095.db2.gz KIWQBQUTZVBBCS-UHFFFAOYSA-N 1 0 510.063 5.565 10 0 KKAERO CC1(C)O[C@H]2[C@@H](OCc3ccccc3)O[C@H]([C@@H]([NH3+])COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O1 ZINC000072130304 553641211 /nfs/dbraw/zinc/64/12/11/553641211.db2.gz BTBAKPKYLDUOFM-AUURQCAXSA-N 1 0 551.683 5.784 10 0 in-vitro KKAERO COc1ccc(C[C@H]2c3cc(OCc4ccccc4)c(OC)cc3CC[N@@H+]2[C@@H](C)c2ccccc2)cc1OCc1ccccc1 ZINC000077312359 553663627 /nfs/dbraw/zinc/66/36/27/553663627.db2.gz XXQBJXJDEBHWJP-IVUOSGLUSA-N 1 0 599.771 8.765 10 0 in-vitro KKAERO COc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876372 553701020 /nfs/dbraw/zinc/70/10/20/553701020.db2.gz OEKGPOWTAULBNQ-NRFANRHFSA-N 1 0 511.243 6.167 10 0 KKAERO COc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876320 553701106 /nfs/dbraw/zinc/70/11/06/553701106.db2.gz CJEFHPPFPLZTBH-UHFFFAOYSA-N 1 0 515.662 7.287 10 0 KKAERO C[NH+](C)[C@@H](c1ccccc1)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000095933308 553715273 /nfs/dbraw/zinc/71/52/73/553715273.db2.gz KGAOVNMFMGIVJT-VXKWHMMOSA-N 1 0 511.535 7.055 10 0 KKAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000022936838 553768133 /nfs/dbraw/zinc/76/81/33/553768133.db2.gz ZZGFWIUPKHHEMF-KRWDZBQOSA-N 1 0 502.280 5.917 10 0 KKAERO COCC[NH+]1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3cccnc32)CC1 ZINC000003973279 561691761 /nfs/dbraw/zinc/69/17/61/561691761.db2.gz OBJKLVFDRLAGJI-UHFFFAOYSA-N 1 0 718.767 7.285 10 0 in-man KKAERO COc1ccccc1COCCCOc1ccc([C@H]2CC[NH2+]C[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1 ZINC000003985435 561692762 /nfs/dbraw/zinc/69/27/62/561692762.db2.gz YKAHCPSTICMMFK-ILFWFZRHSA-N 1 0 601.788 5.232 10 0 in-vivo KKAERO CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@]34C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C ZINC000043197072 554297714 /nfs/dbraw/zinc/29/77/14/554297714.db2.gz HZLFFNCLTRVYJG-WWGOJCOQSA-N 1 0 504.781 5.029 10 0 investigational KKAERO COc1ccccc1-c1ccc(C(=O)NCCc2cccc(Cl)c2)c(N2CCC([N@@H+]3CCC[C@H](CO)C3)CC2)n1 ZINC000101730451 554833529 /nfs/dbraw/zinc/83/35/29/554833529.db2.gz JEQISFWJTCWHEV-DEOSSOPVSA-N 1 0 563.142 5.056 10 0 KKAERO O=C(CC[C@H]1C[N@@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCCc1ccccc1Cl ZINC000101890146 554846433 /nfs/dbraw/zinc/84/64/33/554846433.db2.gz FJFJGSYIMVMBDG-BHBYDHKZSA-N 1 0 564.149 5.026 10 0 KKAERO COc1cc(Br)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000102553447 554963201 /nfs/dbraw/zinc/96/32/01/554963201.db2.gz BUKURJSGLLQSOD-UHFFFAOYSA-N 1 0 540.487 5.284 10 0 KKAERO COc1ccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102687925 555007269 /nfs/dbraw/zinc/00/72/69/555007269.db2.gz GIELLMUHPWLKQJ-SUYBVONHSA-N 1 0 580.695 6.146 10 0 KKAERO CCOc1ccc(NC(=O)N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000103040031 555224561 /nfs/dbraw/zinc/22/45/61/555224561.db2.gz PGUUYDUCKRLKMC-LGGPFLRQSA-N 1 0 550.700 5.388 10 0 KKAERO COc1ccc(OCCCC[NH+]2CCN(CCc3cc(OC)c(OC)c(OC)c3)CC2)c([C@H]2Sc3ccccc3N2C(C)=O)c1 ZINC000028010366 561896222 /nfs/dbraw/zinc/89/62/22/561896222.db2.gz SLGSZXCWKMILHF-PGUFJCEWSA-N 1 0 635.827 5.898 10 0 KKAERO CC[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC[NH+](C)C)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000103221505 555341168 /nfs/dbraw/zinc/34/11/68/555341168.db2.gz VMDSHEHSFJKCPW-VWLOTQADSA-N 1 0 590.021 6.744 10 0 KKAERO Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)NC2=O ZINC000043203211 562646964 /nfs/dbraw/zinc/64/69/64/562646964.db2.gz DLWWAEZPTACWPK-XZWHSSHBSA-N 1 0 543.708 5.046 10 0 KKAERO COc1nc(Nc2ccc(N3CC[NH+](C)CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C ZINC000058528276 562698639 /nfs/dbraw/zinc/69/86/39/562698639.db2.gz AUXWRZFXSWNNSA-UHFFFAOYSA-N 1 0 637.638 5.952 10 0 KKAERO CSCC[C@@H](NC(=O)c1ccc(C[NH2+]Cc2cnc[nH]2)cc1-c1ccccc1C)C(=O)OCc1ccccc1 ZINC000072109260 562721544 /nfs/dbraw/zinc/72/15/44/562721544.db2.gz UIOVGRXEBWMUQT-GDLZYMKVSA-N 1 0 542.705 5.270 10 0 KKAERO CC(C)(C)C[C@H]1[NH2+][C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 ZINC000146904895 562838909 /nfs/dbraw/zinc/83/89/09/562838909.db2.gz IDKAKZRYYDCJDU-YJRDPZTCSA-N 1 0 562.513 5.303 10 0 KKAERO CCOc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000104318901 571378998 /nfs/dbraw/zinc/37/89/98/571378998.db2.gz HFLKPUJCIPCYQB-UHFFFAOYSA-N 1 0 544.508 6.219 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccccc1F ZINC000104316522 571379037 /nfs/dbraw/zinc/37/90/37/571379037.db2.gz XGJKVZAXENRHMY-UHFFFAOYSA-N 1 0 527.261 7.205 10 0 KKAERO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@H+](CC1CCCCC1)CC2=O ZINC000107429134 571420126 /nfs/dbraw/zinc/42/01/26/571420126.db2.gz JFQDQXIXNLKGGD-VMPREFPWSA-N 1 0 560.783 5.192 10 0 KKAERO O=C(Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1)c1ccccc1 ZINC000137234120 571450252 /nfs/dbraw/zinc/45/02/52/571450252.db2.gz XFQQPEYYQOKYTE-IOWSJCHKSA-N 1 0 596.691 5.262 10 0 KKAERO O=c1[nH]c2cc3nc(-c4ccc(-c5ccncc5)cc4)n(CCC[NH+]4CCCCC4)c3cc2nc1Cc1ccccc1 ZINC000144251101 571456488 /nfs/dbraw/zinc/45/64/88/571456488.db2.gz BSSBAJKNZOHHCA-UHFFFAOYSA-N 1 0 554.698 6.469 10 0 in-vivo KKAERO COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C[C@@H]3[C@H](c4c(C)[nH]c5ccccc54)C3(C)C)CC[NH+](C)CC2)cc1 ZINC000150346632 571460640 /nfs/dbraw/zinc/46/06/40/571460640.db2.gz FWQOSJCBBKJRJX-KAODMTDESA-N 1 0 660.781 7.765 10 0 KKAERO CCOc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000010314026 553332449 /nfs/dbraw/zinc/33/24/49/553332449.db2.gz ZZLAVZBEZFVBAA-UHFFFAOYSA-N 1 0 513.263 6.110 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccccc1 ZINC000013722888 553486676 /nfs/dbraw/zinc/48/66/76/553486676.db2.gz RNPUPAMTGQOZCS-UHFFFAOYSA-N 1 0 509.271 7.066 10 0 KKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013726722 553486957 /nfs/dbraw/zinc/48/69/57/553486957.db2.gz ZHMKYDZKLLHQOE-SFHVURJKSA-N 1 0 503.278 6.902 10 0 KKAERO Ic1ccccc1CN[C@@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000019362700 553613631 /nfs/dbraw/zinc/61/36/31/553613631.db2.gz WSLTYZVXORBNLB-SXOMAYOGSA-N 1 0 508.447 5.676 10 0 KKAERO CN(C)C(=O)COC(=O)c1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2c(-c2ccc(C3CC[NH2+]CC3)cc2)c1 ZINC000072141377 553644993 /nfs/dbraw/zinc/64/49/93/553644993.db2.gz YTIHRLNNYDWBFS-UHFFFAOYSA-N 1 0 560.616 6.905 10 0 KKAERO CCOc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874933 553701065 /nfs/dbraw/zinc/70/10/65/553701065.db2.gz GZAWQYVXAMWMQR-UHFFFAOYSA-N 1 0 524.090 5.874 10 0 KKAERO Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@H](c3ccc(Cl)cc3)[C@@H]2c2cccs2)cc1 ZINC000095719275 553709812 /nfs/dbraw/zinc/70/98/12/553709812.db2.gz YZHCZWLUIAZWEZ-CWTOASCOSA-N 1 0 526.023 8.397 10 0 KKAERO CC[NH+]1CCC2(COc3cc4c(cc32)N(C(=O)c2ccc(-c3ccc(-c5nnc(C)o5)cc3C)cc2)CC4)CC1 ZINC000001485779 561675974 /nfs/dbraw/zinc/67/59/74/561675974.db2.gz WXAKEEQOWUHGCI-UHFFFAOYSA-N 1 0 534.660 5.969 10 0 in-vivo KKAERO CC(=O)NC1(c2ccccc2)CC[NH+](CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000003927605 561686875 /nfs/dbraw/zinc/68/68/75/561686875.db2.gz PGKXDIMONUAMFR-AREMUKBSSA-N 1 0 552.546 6.367 10 0 investigational KKAERO O=C(CC[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000034830574 554016564 /nfs/dbraw/zinc/01/65/64/554016564.db2.gz GSVMBYTURQGUIW-AREMUKBSSA-N 1 0 527.065 5.255 10 0 KKAERO O=C(CC[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000034830575 554016709 /nfs/dbraw/zinc/01/67/09/554016709.db2.gz GSVMBYTURQGUIW-SANMLTNESA-N 1 0 527.065 5.255 10 0 KKAERO COc1cc(CN2CC[NH+](CCCSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc(OC)c1OC ZINC000022940581 561761044 /nfs/dbraw/zinc/76/10/44/561761044.db2.gz CDDKJNLKHBPGAJ-UHFFFAOYSA-N 1 0 544.802 6.313 10 0 KKAERO COc1ccccc1NC(=O)CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000102027269 554867393 /nfs/dbraw/zinc/86/73/93/554867393.db2.gz XZKHTLSRYIRRSX-ABYGYWHVSA-N 1 0 565.133 5.919 10 0 KKAERO COc1ccc(NC(=O)CC[C@H]2C[N@H+](Cc3cccc(OC)c3OC)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1 ZINC000102117613 554882836 /nfs/dbraw/zinc/88/28/36/554882836.db2.gz YBZGJPXXQZUYOS-SETSBSEESA-N 1 0 590.740 5.283 10 0 KKAERO COc1cc(NC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC ZINC000102414834 554924601 /nfs/dbraw/zinc/92/46/01/554924601.db2.gz GQBDHZPQPDJXLA-BKMJKUGQSA-N 1 0 592.703 5.371 10 0 KKAERO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000102555997 554964379 /nfs/dbraw/zinc/96/43/79/554964379.db2.gz BZPYDOCRZRHJNH-UHFFFAOYSA-N 1 0 534.281 7.157 10 0 KKAERO CC[NH+]1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)n2)CC1 ZINC000103194275 555334349 /nfs/dbraw/zinc/33/43/49/555334349.db2.gz OEXHZKQFTWKIBM-UHFFFAOYSA-N 1 0 627.258 6.112 10 0 KKAERO Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CC[NH+](CC5CCOCC5)CC4)CCCC3)sc2c1 ZINC000028711707 561952319 /nfs/dbraw/zinc/95/23/19/561952319.db2.gz YQYSVMKCMIUCHY-WJOKGBTCSA-N 1 0 644.882 5.235 10 0 investigational KKAERO CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH+]2CCCC2)cc1 ZINC000028823379 561967943 /nfs/dbraw/zinc/96/79/43/561967943.db2.gz MXFCYHIAZRQENU-UHFFFAOYSA-N 1 0 545.772 7.003 10 0 KKAERO CCCCC[C@H](C)[C@H](C)c1cc(OC(=O)CCC[NH+]2CCCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1 ZINC000031475748 562036230 /nfs/dbraw/zinc/03/62/30/562036230.db2.gz DRVZFWZGQKGHQO-PVHODMMVSA-N 1 0 537.829 9.313 10 0 KKAERO COC(=O)[C@](CCC[N@H+](C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C ZINC000040879514 562082445 /nfs/dbraw/zinc/08/24/45/562082445.db2.gz DUAKQKCVTZFHSD-SANMLTNESA-N 1 0 500.481 5.737 10 0 KKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000104466479 571381037 /nfs/dbraw/zinc/38/10/37/571381037.db2.gz QIDNRUFOPVGYQH-UHFFFAOYSA-N 1 0 541.313 5.248 10 0 KKAERO O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1CSC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N1 ZINC000107374713 571419958 /nfs/dbraw/zinc/41/99/58/571419958.db2.gz RIWGCGNKXDWZGZ-HXUWFJFHSA-N 1 0 561.457 5.400 10 0 KKAERO CCOc1ccc(NC(=O)N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169677353 571554693 /nfs/dbraw/zinc/55/46/93/571554693.db2.gz PGUUYDUCKRLKMC-KCWXNJEJSA-N 1 0 550.700 5.388 10 0 KKAERO Cc1ccc(C(=O)[C@H]2[C@@H](c3cccs3)[C@H](c3ccc(Cl)cc3)[NH2+][C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000215704963 571585001 /nfs/dbraw/zinc/58/50/01/571585001.db2.gz YZHCZWLUIAZWEZ-LGTXBLIGSA-N 1 0 526.023 8.397 10 0 KKAERO CCCCc1ccc(C(=O)N2CCCN(C(=O)[C@H](C)[N@@H+]3CCc4sccc4[C@H]3c3ccccc3C)CC2)cc1 ZINC000248120708 572254266 /nfs/dbraw/zinc/25/42/66/572254266.db2.gz XIEWENUXHUVVSR-VVFBEHOQSA-N 1 0 543.777 6.110 10 0 KKAERO CN(C)c1nc(N[C@H]2CC[C@@H]([NH2+]CCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc21 ZINC000254286802 572302232 /nfs/dbraw/zinc/30/22/32/572302232.db2.gz FWKVXHBRMCTKHZ-KDURUIRLSA-N 1 0 552.439 5.912 10 0 in-vitro KKAERO C[N+](C)(CCC[NH2+]C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)[O-] ZINC000159644597 717154519 /nfs/dbraw/zinc/15/45/19/717154519.db2.gz IYAILADQVOJMHN-SNVBAGLBSA-O 1 0 651.378 5.278 10 0 KKAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]Cc3cccnc3)C[C@@H](c3cccc(Cl)c3)N21 ZINC000020504052 291957597 /nfs/dbraw/zinc/95/75/97/291957597.db2.gz NZJPZNPATPGGEH-VPIUVCPKSA-N 1 0 501.030 5.351 10 0 KKAERO Brc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccccc1 ZINC000010436593 553336380 /nfs/dbraw/zinc/33/63/80/553336380.db2.gz CIMBIXJPCCSYGP-UHFFFAOYSA-N 1 0 505.294 6.705 10 0 KKAERO Cc1ccc(-c2cc3c(c(OC[C@@H]4CCC[N@@H+](C)C4)c2)OCCN(C(=O)Cc2c(C)noc2C)C3)s1 ZINC000012570868 553398309 /nfs/dbraw/zinc/39/83/09/553398309.db2.gz MKRIZLUJEOSRJZ-OAQYLSRUSA-N 1 0 509.672 5.013 10 0 KKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000013725649 553486903 /nfs/dbraw/zinc/48/69/03/553486903.db2.gz SOVGUTCJNYLMDW-IBGZPJMESA-N 1 0 502.880 7.191 10 0 KKAERO Cc1ccc([C@@H]2N[C@H](c3ccc(C)cc3)C3C(=O)C2[C@H](c2ccc(C)cc2)[NH2+][C@H]3c2ccc(C)cc2)cc1 ZINC000095630013 553706373 /nfs/dbraw/zinc/70/63/73/553706373.db2.gz ZXBIKBZGIDVZNP-FWXVZOJLSA-N 1 0 500.686 7.193 10 0 KKAERO C[NH+]1CCC(CCOc2cc3ncnc(Nc4c5c(ccc4Cl)OCO5)c3c(OC3CCOCC3)c2)CC1 ZINC000097950163 553803715 /nfs/dbraw/zinc/80/37/15/553803715.db2.gz WFIWLDDUUPFPDO-UHFFFAOYSA-N 1 0 541.048 5.424 10 0 KKAERO Cc1cccc(C(=O)N2CCC([NH+]3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N ZINC000003994912 561693677 /nfs/dbraw/zinc/69/36/77/561693677.db2.gz VMJKUCKTXMESQR-UHFFFAOYSA-N 1 0 566.167 5.623 10 0 KKAERO Cc1nn(-c2ccccc2)c2nc(CC(C)C)nc(N3CCC[N@H+](Cc4ccc(C(F)(F)F)cc4)CC3)c12 ZINC000035924671 554097084 /nfs/dbraw/zinc/09/70/84/554097084.db2.gz SXNZZUJLJACDQC-UHFFFAOYSA-N 1 0 522.619 6.054 10 0 KKAERO CC(=O)NC1(c2ccccc2)CC[NH+](CC[C@@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000014951899 561746235 /nfs/dbraw/zinc/74/62/35/561746235.db2.gz PGKXDIMONUAMFR-SANMLTNESA-N 1 0 552.546 6.367 10 0 in-vitro KKAERO CC[C@@H](C1=Nc2cc(Cl)ccc2CN1Cc1ccccc1)N(CCC[NH+](C)C)C(=O)c1ccc(Br)cc1 ZINC000100031215 554185693 /nfs/dbraw/zinc/18/56/93/554185693.db2.gz XNGNNAPGNJEQBE-NDEPHWFRSA-N 1 0 581.986 7.021 10 0 KKAERO CC1(C)c2cccc(P(C3CCCCC3)C3CCCCC3)c2O[C@@H]2C([PH+](C3CCCCC3)C3CCCCC3)=CC=C[C@@H]21 ZINC000100033084 554187091 /nfs/dbraw/zinc/18/70/91/554187091.db2.gz OFIYIILYWDAQSK-WNOXWKSXSA-N 1 0 604.840 11.715 10 0 KKAERO COc1cccc(CCNC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000102463105 554935495 /nfs/dbraw/zinc/93/54/95/554935495.db2.gz MWOTZZIZMXBAEA-ABYGYWHVSA-N 1 0 560.705 5.074 10 0 KKAERO Brc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000102553478 554963179 /nfs/dbraw/zinc/96/31/79/554963179.db2.gz FFQTVPXUDCPHPG-UHFFFAOYSA-N 1 0 575.330 5.648 10 0 KKAERO Cc1cc(C(=O)Nc2ccc(-c3ccccc3C[NH+](C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1 ZINC000028238972 561910238 /nfs/dbraw/zinc/91/02/38/561910238.db2.gz MTGLNKLJXIUNBV-UHFFFAOYSA-N 1 0 513.016 7.107 10 0 KKAERO CC(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H]([N@@H+]2CC[C@@]3(C=Cc4ccccc43)[C@@H](C)C2)C1 ZINC000029128137 562000564 /nfs/dbraw/zinc/00/05/64/562000564.db2.gz BWWUOZUJVUFGJV-OJKOBIMHSA-N 1 0 528.634 6.962 10 0 KKAERO CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)NCC[NH+](C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000040690086 562079137 /nfs/dbraw/zinc/07/91/37/562079137.db2.gz HIHOWBSBBDRPDW-TYUMNGEOSA-N 1 0 500.812 7.684 10 0 KKAERO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc(OC)c4c(c31)Oc1cc3c(cc1O4)CCN(C)[C@@H]3C2 ZINC000085541288 560071582 /nfs/dbraw/zinc/07/15/82/560071582.db2.gz XZAXGQMTBGFTFE-RRPNLBNLSA-N 1 0 562.666 6.909 10 0 biogenic,in-vitro KKAERO Brc1ccc(-c2ccc(C[NH2+]CCSc3nnnn3-c3ccccc3)o2)c(Br)c1 ZINC000104319211 571378978 /nfs/dbraw/zinc/37/89/78/571378978.db2.gz DEIDFNUZPUCIHU-UHFFFAOYSA-N 1 0 535.265 5.329 10 0 KKAERO O=C(c1ccc(CSc2nc(Cl)cc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000150408913 571481193 /nfs/dbraw/zinc/48/11/93/571481193.db2.gz GVWFDGRHQOPANR-UHFFFAOYSA-N 1 0 689.329 7.292 10 0 KKAERO COc1cc(C(=O)N2CC[C@](CC[N@@H+]3CC[C@@H](c4ccccc4)[C@H](C(N)=O)C3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000252508184 572261978 /nfs/dbraw/zinc/26/19/78/572261978.db2.gz XFSIXSFGDRTCKQ-SCZOVYFASA-N 1 0 640.608 5.784 10 0 KKAERO Clc1ccc(CC[NH2+]Cc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)c(Cl)c1 ZINC000013722812 553486625 /nfs/dbraw/zinc/48/66/25/553486625.db2.gz OOLHBJFSNDQBQW-UHFFFAOYSA-N 1 0 505.272 8.365 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013718785 553486655 /nfs/dbraw/zinc/48/66/55/553486655.db2.gz APZFIWBYGYXUBG-UHFFFAOYSA-N 1 0 504.852 6.421 10 0 KKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(F)cc1 ZINC000013722923 553486665 /nfs/dbraw/zinc/48/66/65/553486665.db2.gz RPKLGOHUCPZAPU-UHFFFAOYSA-N 1 0 513.234 6.815 10 0 KKAERO COc1ccc(CN(C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000020568207 553673900 /nfs/dbraw/zinc/67/39/00/553673900.db2.gz SQUMQIZZNAMVON-UHFFFAOYSA-N 1 0 514.057 6.876 10 0 KKAERO S=C(Nc1ccc(Cl)cc1)C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[n+](-c3ccc(Cl)cc3)c21 ZINC000095703696 553708770 /nfs/dbraw/zinc/70/87/70/553708770.db2.gz FTJIGFDNWSEYFU-UHFFFAOYSA-O 1 0 566.577 9.651 10 0 KKAERO CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 ZINC000003992513 561693550 /nfs/dbraw/zinc/69/35/50/561693550.db2.gz ZXOSVKYCXLTVGS-KRWDZBQOSA-N 1 0 703.355 6.478 10 0 investigational KKAERO COc1cc(C(=O)Nc2c(Br)cc(Br)cc2C[N@H+](C)C2CCCCC2)ccc1OC(C)=O ZINC000004212197 561694111 /nfs/dbraw/zinc/69/41/11/561694111.db2.gz DQTRREPKGJIABH-UHFFFAOYSA-N 1 0 568.306 6.162 10 0 in-man KKAERO COc1ccc(CC[N@@H+]2CCC[C@H]2CN(C(=O)Nc2ccccc2)[C@@H](CNC(=O)Nc2ccccc2)CC2CCCCC2)cc1 ZINC000006745521 561703184 /nfs/dbraw/zinc/70/31/84/561703184.db2.gz LHVZTKWLFJHKMG-SZAHLOSFSA-N 1 0 611.831 7.397 10 0 KKAERO CC(C)([NH3+])c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1 ZINC000066128696 554528907 /nfs/dbraw/zinc/52/89/07/554528907.db2.gz GXEGTVQATHKFDH-OAQYLSRUSA-N 1 0 538.570 5.259 10 0 in-vitro KKAERO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@H]3c3ccccc3C)C[C@H]2C)c(C)c1 ZINC000101340935 554735413 /nfs/dbraw/zinc/73/54/13/554735413.db2.gz XJIHYSSITLBUAM-FYBSXPHGSA-N 1 0 565.805 5.241 10 0 KKAERO O=C(CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2 ZINC000102361045 554915697 /nfs/dbraw/zinc/91/56/97/554915697.db2.gz LWTTXYYJPMWWEB-RBJSKKJNSA-N 1 0 579.116 5.639 10 0 KKAERO Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2CC[C@@H](c1ccccc1)N(C=O)C(=O)C1CCC(F)(F)CC1 ZINC000103564582 555450066 /nfs/dbraw/zinc/45/00/66/555450066.db2.gz VOAHTIZOTHESLT-XUJYPJAKSA-N 1 0 541.687 5.820 10 0 in-vitro KKAERO C[C@]12CC3CC([NH2+]Cc4cc(Br)c(OCc5ccccc5)c(Br)c4)(C1)C[C@@](C)(C3)C2 ZINC000103591490 555452454 /nfs/dbraw/zinc/45/24/54/555452454.db2.gz QYFINHHWOJNZHO-FMLGTGLNSA-N 1 0 533.348 7.629 10 0 KKAERO COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@@H+](C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3N(C)CC2 ZINC000028538622 561935181 /nfs/dbraw/zinc/93/51/81/561935181.db2.gz XGEAUXVPBXUBKN-NSOVKSMOSA-N 1 0 594.708 6.556 10 0 in-vitro KKAERO CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH+](C)C)cc1 ZINC000028823373 561967906 /nfs/dbraw/zinc/96/79/06/561967906.db2.gz BWZVMTWXWOGOSN-UHFFFAOYSA-N 1 0 519.734 6.469 10 0 KKAERO C[C@H](Oc1cc(-n2cnc3ccc(OC4CC[NH+](C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl ZINC000034948946 562044143 /nfs/dbraw/zinc/04/41/43/562044143.db2.gz GILNGUYOGYOZMP-INIZCTEOSA-N 1 0 511.047 5.452 10 0 KKAERO CC(C)[NH+](CCNc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cn1)C(C)C ZINC000095592803 562776064 /nfs/dbraw/zinc/77/60/64/562776064.db2.gz YTGGJNQGVUZUCW-UHFFFAOYSA-N 1 0 526.487 7.578 10 0 KKAERO c1cc2[nH]c1C(c1ccncc1)=C1C=CC(=N1)C(c1ccncc1)=C1C=CC(=N1)C(=C1C=C[NH2+]C=C1)C1=NC(=C2c2ccncc2)C=C1 ZINC000377845422 562896306 /nfs/dbraw/zinc/89/63/06/562896306.db2.gz CNJYGPCUGCYUQO-UHFFFAOYSA-N 1 0 618.704 7.103 10 0 KKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000104316416 571379004 /nfs/dbraw/zinc/37/90/04/571379004.db2.gz COYCZCGGNAQSAQ-UHFFFAOYSA-N 1 0 529.689 7.329 10 0 KKAERO CC(C)[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)COc1ccccc1 ZINC000104912705 571387565 /nfs/dbraw/zinc/38/75/65/571387565.db2.gz CVZDDPDJXSCPDO-SSEXGKCCSA-N 1 0 555.763 6.187 10 0 KKAERO O=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CSC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N1 ZINC000107374710 571419964 /nfs/dbraw/zinc/41/99/64/571419964.db2.gz RIWGCGNKXDWZGZ-FQEVSTJZSA-N 1 0 561.457 5.400 10 0 KKAERO CN1CCC[C@H]1Cc1cn([C@H](CS(=O)(=O)c2ccccc2)c2ccc3[nH]cc(C[C@H]4CCC[N@@H+]4C)c3c2)c2ccc(/C=C/S(=O)(=O)c3ccccc3)cc12 ZINC000224277683 571512068 /nfs/dbraw/zinc/51/20/68/571512068.db2.gz QXOYOMFGGCWSJP-PBYLIISFSA-N 1 0 761.026 7.904 10 0 KKAERO Cc1ccc([C@H]2N[C@H](c3ccc(C)cc3)C3C(=O)C2[C@@H](c2ccc(C)cc2)[NH2+][C@@H]3c2ccc(C)cc2)cc1 ZINC000215699344 571584873 /nfs/dbraw/zinc/58/48/73/571584873.db2.gz ZXBIKBZGIDVZNP-YRSICMOKSA-N 1 0 500.686 7.193 10 0 KKAERO COc1cc(C(=O)N2CC[C@](CC[N@@H+]3CC[C@H](c4ccccc4)[C@@H](C(N)=O)C3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000252508182 572261950 /nfs/dbraw/zinc/26/19/50/572261950.db2.gz XFSIXSFGDRTCKQ-BCIXQDHQSA-N 1 0 640.608 5.784 10 0 KKAERO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@H]3c3ccccc3C)C[C@@H]2C)c(C)c1 ZINC000253389014 572283098 /nfs/dbraw/zinc/28/30/98/572283098.db2.gz XJIHYSSITLBUAM-SETSBSEESA-N 1 0 565.805 5.241 10 0 KKAERO COc1cc2c(cc1N1C[C@@H](C)[NH2+][C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2 ZINC000003917697 552422305 /nfs/dbraw/zinc/42/23/05/552422305.db2.gz QNLSCNDZNSALTM-OYRHEFFESA-N 1 0 537.664 5.419 10 0 KKAERO Clc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000013721494 553486670 /nfs/dbraw/zinc/48/66/70/553486670.db2.gz LRYQNRYRHLHLTN-UHFFFAOYSA-N 1 0 509.669 6.776 10 0 KKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013719388 553486690 /nfs/dbraw/zinc/48/66/90/553486690.db2.gz BXKXMLBVRIWDRW-UHFFFAOYSA-N 1 0 505.250 6.132 10 0 KKAERO C[N@H+](Cc1ccc(OC2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014994503 553524325 /nfs/dbraw/zinc/52/43/25/553524325.db2.gz JCRCQIOXKGCFFN-UHFFFAOYSA-N 1 0 531.660 5.736 10 0 KKAERO c1ccc(COC[C@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C[N@@H+]2Cc2ccccc2)cc1 ZINC000072130354 553641523 /nfs/dbraw/zinc/64/15/23/553641523.db2.gz UMMMXEDKZOXSCP-QLLOZFISSA-N 1 0 613.798 7.844 10 0 in-vitro KKAERO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1OC ZINC000020873840 553700764 /nfs/dbraw/zinc/70/07/64/553700764.db2.gz QTIPGNHFLGUMGO-UHFFFAOYSA-N 1 0 500.433 5.695 10 0 KKAERO COc1ccc(C[NH2+]Cc2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1 ZINC000020876402 553701053 /nfs/dbraw/zinc/70/10/53/553701053.db2.gz KSTHSRMCIDFVBJ-UHFFFAOYSA-N 1 0 511.243 6.642 10 0 KKAERO Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12 ZINC000096295591 553748344 /nfs/dbraw/zinc/74/83/44/553748344.db2.gz JSBGPCHFBBAHPT-MHZLTWQESA-N 1 0 525.605 5.076 10 0 KKAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936031 553768197 /nfs/dbraw/zinc/76/81/97/553768197.db2.gz RSESNOKYCHGODK-GOSISDBHSA-N 1 0 502.280 5.917 10 0 KKAERO CCOc1ccc(C2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OCC)c1 ZINC000003964753 561691451 /nfs/dbraw/zinc/69/14/51/561691451.db2.gz UHRALDCIZMPPDA-UHFFFAOYSA-N 1 0 578.153 6.779 10 0 KKAERO CC(C)(C(N)=O)C1CC[NH+](CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)CC1 ZINC000003990019 561693313 /nfs/dbraw/zinc/69/33/13/561693313.db2.gz ZLNYUCXXSDDIFU-LJAQVGFWSA-N 1 0 682.533 6.941 10 0 in-man KKAERO C[C@@H](Oc1cc(-n2cnc3ccc(OC4CC[NH+](C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F ZINC000059716256 554426540 /nfs/dbraw/zinc/42/65/40/554426540.db2.gz SWIVJTVGOIXUKC-MRXNPFEDSA-N 1 0 544.599 5.818 10 0 in-vitro KKAERO Cc1cc(C)n2nc(C(=O)N3CCC[C@@H](COc4ccc(C[N@@H+](C)Cc5cccc6ccccc65)cc4)C3)cc2n1 ZINC000102024932 554867442 /nfs/dbraw/zinc/86/74/42/554867442.db2.gz NQZDLLAJMHEFRO-HHHXNRCGSA-N 1 0 547.703 6.063 10 0 KKAERO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000102555929 554964391 /nfs/dbraw/zinc/96/43/91/554964391.db2.gz NGUCPZFVEXFAMD-UHFFFAOYSA-N 1 0 609.377 6.591 10 0 KKAERO O=C(CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)Nc1ccc(F)c(F)c1 ZINC000102705632 555014404 /nfs/dbraw/zinc/01/44/04/555014404.db2.gz YFPUOWQURNGBOM-MUAVYFROSA-N 1 0 571.087 6.189 10 0 KKAERO COc1ccc(OCCCC[NH+]2CCN(CCc3cc(OC)c(OC)c(OC)c3)CC2)c([C@@H]2Sc3ccccc3N2C(C)=O)c1 ZINC000028010360 561896257 /nfs/dbraw/zinc/89/62/57/561896257.db2.gz SLGSZXCWKMILHF-DHUJRADRSA-N 1 0 635.827 5.898 10 0 KKAERO CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[NH+](C)C)c(I)c1 ZINC000028712374 561952931 /nfs/dbraw/zinc/95/29/31/561952931.db2.gz DPWAECJNVDGEFC-UHFFFAOYSA-N 1 0 631.292 6.546 10 0 KKAERO C[NH2+]CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000035570541 562045197 /nfs/dbraw/zinc/04/51/97/562045197.db2.gz CBOUOGWEDQDHDX-LVNUYWAMSA-N 1 0 513.807 6.912 10 0 KKAERO CN(Cc1ccc(-c2n[nH]c3c2Cc2ccc(CN4CC[NH+](C)CC4)cc2-3)s1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000036338861 562057579 /nfs/dbraw/zinc/05/75/79/562057579.db2.gz UKSRSPVTFVLKRY-UHFFFAOYSA-N 1 0 580.680 6.140 10 0 KKAERO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3cc(Br)ccc3C2)CC1 ZINC000036351925 562059530 /nfs/dbraw/zinc/05/95/30/562059530.db2.gz WRVVPUYJWISJIA-JOCHJYFZSA-N 1 0 537.905 5.271 10 0 KKAERO C[NH+](C)CCCNC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)NC(=O)c1ccccc1 ZINC000049785731 562684125 /nfs/dbraw/zinc/68/41/25/562684125.db2.gz MWYIXQAUBRUZSA-NHFJDJAPSA-N 1 0 572.507 5.141 10 0 KKAERO COc1ccccc1-c1c2nc(Nc3ccc(C4CC[NH+](C)CC4)cc3OC(C)C)ncc2sc1C(N)=O ZINC000150305588 562843083 /nfs/dbraw/zinc/84/30/83/562843083.db2.gz ZTSBQXRJHOAALS-UHFFFAOYSA-N 1 0 531.682 5.806 10 0 KKAERO CCCCC[C@H](C)[C@H](C)c1cc(OC(=O)CCC[NH+]2CCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1 ZINC000299846933 562889779 /nfs/dbraw/zinc/88/97/79/562889779.db2.gz LVGOHLZRHCXTJK-ZNZIZOMTSA-N 1 0 523.802 8.923 10 0 KKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000104317646 571379022 /nfs/dbraw/zinc/37/90/22/571379022.db2.gz NUQYDALTMQWSQM-SFHVURJKSA-N 1 0 537.325 7.845 10 0 KKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000104315493 571379034 /nfs/dbraw/zinc/37/90/34/571379034.db2.gz DPIJXUCYVPOABD-UHFFFAOYSA-N 1 0 529.689 7.329 10 0 KKAERO CCCOc1c(Br)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1Br ZINC000104465119 571381007 /nfs/dbraw/zinc/38/10/07/571381007.db2.gz MDJFPAMXXVOFFV-UHFFFAOYSA-N 1 0 541.313 5.248 10 0 KKAERO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@@H]3c3ccccc3C)C[C@@H]2C)c(C)c1 ZINC000105060869 571390833 /nfs/dbraw/zinc/39/08/33/571390833.db2.gz XJIHYSSITLBUAM-QCDSWUKFSA-N 1 0 565.805 5.241 10 0 KKAERO COc1ccccc1C[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013720771 553486694 /nfs/dbraw/zinc/48/66/94/553486694.db2.gz MDUHYLJTIHOTHT-UHFFFAOYSA-N 1 0 511.243 6.642 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(C)cc1 ZINC000013723237 553486935 /nfs/dbraw/zinc/48/69/35/553486935.db2.gz PBMHSQFPZXDTFW-UHFFFAOYSA-N 1 0 523.298 7.374 10 0 KKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013725375 553486952 /nfs/dbraw/zinc/48/69/52/553486952.db2.gz ROIJXYZLXUKLEF-QGZVFWFLSA-N 1 0 523.298 7.454 10 0 KKAERO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1CN(Cc1ccsc1)CC2=O)NCc1ccccc1 ZINC000077267093 553655061 /nfs/dbraw/zinc/65/50/61/553655061.db2.gz NESTWXXFSRUIAB-SVBPBHIXSA-N 1 0 531.722 5.094 10 0 KKAERO Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@H+]2CC[C@H](NC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)cc1 ZINC000077285143 553657874 /nfs/dbraw/zinc/65/78/74/553657874.db2.gz VIFVRAVPSWGQGA-OASDMKMQSA-N 1 0 573.782 7.113 10 0 in-vitro KKAERO CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@@H](NS(C)(=O)=O)CC[C@]34C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C ZINC000077301302 553661070 /nfs/dbraw/zinc/66/10/70/553661070.db2.gz HZLFFNCLTRVYJG-NQZSUCSOSA-N 1 0 504.781 5.029 10 0 in-vitro KKAERO CC[NH+](CC)CCOC(=O)Cc1cc(I)c(Oc2ccc(OC)c(I)c2)c(I)c1 ZINC000008214467 561705153 /nfs/dbraw/zinc/70/51/53/561705153.db2.gz CNFICQVPDNZAHK-UHFFFAOYSA-N 1 0 735.138 5.729 10 0 in-man KKAERO COC(=O)C(C)(C)c1ccc([C@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000034039244 553980257 /nfs/dbraw/zinc/98/02/57/553980257.db2.gz GOUQSHOAAGQXNJ-SSEXGKCCSA-N 1 0 515.694 5.599 10 0 in-vitro KKAERO COc1ccc(Nc2ccc(CC[NH2+]C[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1 ZINC000034002243 553980379 /nfs/dbraw/zinc/98/03/79/553980379.db2.gz LGFPFBZHAODPHC-LJAQVGFWSA-N 1 0 521.617 5.519 10 0 KKAERO CC(=O)N(C)C1(c2ccccc2)CC[NH+](CCC[C@@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1 ZINC000014951892 561746257 /nfs/dbraw/zinc/74/62/57/561746257.db2.gz DZOJBGLFWINFBF-UUWRZZSWSA-N 1 0 606.638 7.417 10 0 in-vitro KKAERO COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000101761321 554836923 /nfs/dbraw/zinc/83/69/23/554836923.db2.gz AAHYALIDBCETTH-XDFJSJKPSA-N 1 0 552.763 5.616 10 0 KKAERO Brc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000102553424 554963133 /nfs/dbraw/zinc/96/31/33/554963133.db2.gz FTHLEYUQORCEEO-UHFFFAOYSA-N 1 0 589.357 6.038 10 0 KKAERO CCOc1ccc(NC(=O)N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000103040034 555224648 /nfs/dbraw/zinc/22/46/48/555224648.db2.gz PGUUYDUCKRLKMC-PBBNMVCDSA-N 1 0 550.700 5.388 10 0 KKAERO CN(Cc1ccccc1)C(=O)c1ccc(CSc2nc(N3CC[NH+](Cc4ccccc4)CC3)cc(C(F)(F)F)n2)o1 ZINC000103407101 555392938 /nfs/dbraw/zinc/39/29/38/555392938.db2.gz DEPSKPOVLWCFGV-UHFFFAOYSA-N 1 0 581.664 5.975 10 0 KKAERO CC[NH+](CC)CCCn1c2cc(C(=O)N(CCC(C)C)CCC(C)C)ccc2nc1Nc1ccc(C(C)=O)cc1 ZINC000028823376 561967921 /nfs/dbraw/zinc/96/79/21/561967921.db2.gz HJJMDAYXJYQISQ-UHFFFAOYSA-N 1 0 547.788 7.249 10 0 KKAERO CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH+]2CCN(C)CC2)cc1 ZINC000028823386 561967932 /nfs/dbraw/zinc/96/79/32/561967932.db2.gz MJSDAAXHDSFRKD-UHFFFAOYSA-N 1 0 574.814 6.154 10 0 KKAERO CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCC[NH3+])cc1 ZINC000028823370 561967985 /nfs/dbraw/zinc/96/79/85/561967985.db2.gz SCGVKWPQKGJVFO-UHFFFAOYSA-N 1 0 505.707 6.256 10 0 KKAERO COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000044404439 562656425 /nfs/dbraw/zinc/65/64/25/562656425.db2.gz AEOBYHAZFRJFPZ-QFIPXVFZSA-N 1 0 545.508 5.039 10 0 KKAERO C[C@@H](C(=O)OCCN1CCN(CCOC(=O)[C@H](C)c2cccc3ccccc32)CC1)c1cccc2ccccc21 ZINC000072266772 562732980 /nfs/dbraw/zinc/73/29/80/562732980.db2.gz ZLFQARCCMWUSQE-CLJLJLNGSA-N 1 0 538.688 5.604 10 0 in-man KKAERO Brc1ccc(-c2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)o2)c(Br)c1 ZINC000104319216 571379035 /nfs/dbraw/zinc/37/90/35/571379035.db2.gz WLKSAAYQPYMWLA-UHFFFAOYSA-N 1 0 549.292 5.719 10 0 KKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000104316502 571379009 /nfs/dbraw/zinc/37/90/09/571379009.db2.gz VURADIDWSNNZDA-UHFFFAOYSA-N 1 0 578.161 8.373 10 0 KKAERO Clc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000104316498 571379048 /nfs/dbraw/zinc/37/90/48/571379048.db2.gz VBDLQFHQKMUTHC-UHFFFAOYSA-N 1 0 534.108 7.974 10 0 KKAERO O=C(Oc1ccc([C@@H](O)C[NH2+]CCCCCCOCCOCc2c(Cl)cccc2Cl)cc1CO)C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000164200175 571544981 /nfs/dbraw/zinc/54/49/81/571544981.db2.gz VPKAJCVUKJDUHG-RWYGWLOXSA-N 1 0 756.767 8.843 10 0 KKAERO CCCCc1ccc(C(=O)N2CCCN(C(=O)[C@@H](C)[N@@H+]3CCc4sccc4[C@H]3c3ccccc3C)CC2)cc1 ZINC000248120705 572254236 /nfs/dbraw/zinc/25/42/36/572254236.db2.gz XIEWENUXHUVVSR-OOWIMERYSA-N 1 0 543.777 6.110 10 0 KKAERO