smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)Cc1nc2c(c(=O)n(CCOC(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)n2C)n1C ZINC000001305138 551638524 /nfs/dbraw/zinc/63/85/24/551638524.db2.gz FMUQMLMBOWBVII-UHFFFAOYSA-N 1 2 503.556 1.158 50 0 KDAALO CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1 ZINC000001543181 551684048 /nfs/dbraw/zinc/68/40/48/551684048.db2.gz UMUPQWIGCOZEOY-JOCHJYFZSA-N 1 2 528.675 1.765 50 0 world KDAALO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)CCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)CC1 ZINC000002975223 552246746 /nfs/dbraw/zinc/24/67/46/552246746.db2.gz DUZWDTJOVVJVEJ-UHFFFAOYSA-N 1 2 501.609 1.900 50 0 KDAALO COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C)C3)cc1 ZINC000003006961 552254365 /nfs/dbraw/zinc/25/43/65/552254365.db2.gz CKFCKWJYBFDTNH-UHFFFAOYSA-N 1 2 510.638 1.371 50 0 KDAALO COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C)C3)cc1 ZINC000003006961 552254364 /nfs/dbraw/zinc/25/43/64/552254364.db2.gz CKFCKWJYBFDTNH-UHFFFAOYSA-N 1 2 510.638 1.371 50 0 KDAALO Cc1sc2ncn(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1 ZINC000003650400 552402038 /nfs/dbraw/zinc/40/20/38/552402038.db2.gz CJUOVTMTGQENNQ-UHFFFAOYSA-N 1 2 516.649 1.685 50 0 KDAALO Cc1sc2ncn(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1 ZINC000003650621 552402496 /nfs/dbraw/zinc/40/24/96/552402496.db2.gz YRBRHTTZVGUDSB-UHFFFAOYSA-N 1 2 530.676 1.931 50 0 KDAALO Cc1ccc(S(=O)(=O)NCCN2CCOCCOCC[NH+](CCNS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1 ZINC000004016392 552427610 /nfs/dbraw/zinc/42/76/10/552427610.db2.gz NGTUTZMSURWQHE-UHFFFAOYSA-N 1 2 656.868 1.244 50 0 KDAALO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C)C4)cc2)CC1 ZINC000004177738 552445288 /nfs/dbraw/zinc/44/52/88/552445288.db2.gz BLDRJMWJTCGCQG-UHFFFAOYSA-N 1 2 535.648 1.550 50 0 KDAALO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C)C4)cc2)CC1 ZINC000004177738 552445286 /nfs/dbraw/zinc/44/52/86/552445286.db2.gz BLDRJMWJTCGCQG-UHFFFAOYSA-N 1 2 535.648 1.550 50 0 KDAALO Cn1c(N2CCN(c3cccc[nH+]3)CC2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C ZINC000004396151 552458729 /nfs/dbraw/zinc/45/87/29/552458729.db2.gz DLMSSSQJGLDVPL-UHFFFAOYSA-N 1 2 510.396 1.966 50 0 KDAALO O=C(CN1CCOCCOCC[NH+](CC(=O)NCCCC(=O)OCc2ccccc2)CCOCCOCC1)NCCCC(=O)OCc1ccccc1 ZINC000004577554 552468684 /nfs/dbraw/zinc/46/86/84/552468684.db2.gz DAIJGQBPXQGZOH-UHFFFAOYSA-N 1 2 728.884 1.950 50 0 KDAALO CC[NH+](CC)Cc1nc2c(c(=O)n(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)n2C)n1C ZINC000008426073 553017441 /nfs/dbraw/zinc/01/74/41/553017441.db2.gz JSUNPHWNQFCCRJ-UHFFFAOYSA-N 1 2 517.583 1.548 50 0 KDAALO O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cc2s1)N1CCOCC1 ZINC000008445200 553053624 /nfs/dbraw/zinc/05/36/24/553053624.db2.gz QBNSPNVFIJQTPJ-UHFFFAOYSA-N 1 2 558.690 1.849 50 0 KDAALO O=C(C[N@H+]1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000008685535 553114592 /nfs/dbraw/zinc/11/45/92/553114592.db2.gz BMLQXRGPEJCNPG-UHFFFAOYSA-N 1 2 500.621 1.541 50 0 KDAALO O=C(C[N@@H+]1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000008685535 553114587 /nfs/dbraw/zinc/11/45/87/553114587.db2.gz BMLQXRGPEJCNPG-UHFFFAOYSA-N 1 2 500.621 1.541 50 0 KDAALO Cn1c2nc(N3CCN(c4cccc[nH+]4)CC3)n(Cc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000009057743 553204658 /nfs/dbraw/zinc/20/46/58/553204658.db2.gz IHTYKQQHUWPZNJ-UHFFFAOYSA-N 1 2 510.396 1.966 50 0 KDAALO CC[NH+](CC)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCOC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000009184736 553216853 /nfs/dbraw/zinc/21/68/53/553216853.db2.gz SUDLLIWVLPUIIB-UHFFFAOYSA-N 1 2 503.556 1.158 50 0 KDAALO Cn1c2nc(N3CCN(c4cccc[nH+]4)CC3)n(Cc3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000009327348 553241705 /nfs/dbraw/zinc/24/17/05/553241705.db2.gz PSQPCOMWGOUBQS-UHFFFAOYSA-N 1 2 510.396 1.966 50 0 KDAALO CC[N@@H+](CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1cccc(C)c1 ZINC000009611650 553289406 /nfs/dbraw/zinc/28/94/06/553289406.db2.gz QAURXWPSQHSQDM-UHFFFAOYSA-N 1 2 515.636 1.199 50 0 KDAALO CC[N@H+](CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1cccc(C)c1 ZINC000009611650 553289405 /nfs/dbraw/zinc/28/94/05/553289405.db2.gz QAURXWPSQHSQDM-UHFFFAOYSA-N 1 2 515.636 1.199 50 0 KDAALO CCCCOc1ccc(C(=O)N2CCN(c3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)CC2)cc1 ZINC000009833600 553309964 /nfs/dbraw/zinc/30/99/64/553309964.db2.gz RMJGABQYHGKEOH-UHFFFAOYSA-N 1 2 511.627 1.686 50 0 KDAALO CCCCOc1ccc(C(=O)N2CCN(c3nc(N4CCOCC4)nc(N4CCOCC4)[nH+]3)CC2)cc1 ZINC000009833600 553309960 /nfs/dbraw/zinc/30/99/60/553309960.db2.gz RMJGABQYHGKEOH-UHFFFAOYSA-N 1 2 511.627 1.686 50 0 KDAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000009892254 553314747 /nfs/dbraw/zinc/31/47/47/553314747.db2.gz YLDBVKCUJOAFSD-JOCHJYFZSA-N 1 2 502.568 1.301 50 0 KDAALO Cc1cc(N2C(=O)C[C@H](N3CCC(C4CC[NH+]([C@H]5CC(=O)N(c6cc(C)on6)C5=O)CC4)CC3)C2=O)no1 ZINC000009933910 553317336 /nfs/dbraw/zinc/31/73/36/553317336.db2.gz OCLAZKRVHDCWIQ-PMACEKPBSA-N 1 2 524.578 1.667 50 0 KDAALO CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CCN(c4cccc[nH+]4)CC2)C(=O)CO3)CC1 ZINC000009962796 553320697 /nfs/dbraw/zinc/32/06/97/553320697.db2.gz AJHWJMHBIKIROC-UHFFFAOYSA-N 1 2 513.620 1.576 50 0 KDAALO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009963367 553321128 /nfs/dbraw/zinc/32/11/28/553321128.db2.gz GECMWBSFQHXQQL-UHFFFAOYSA-N 1 2 513.620 1.721 50 0 KDAALO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CCN(c4cccc[nH+]4)CC2)C(=O)CO3)C1 ZINC000009963492 553321495 /nfs/dbraw/zinc/32/14/95/553321495.db2.gz IQEBGHLGLKVLQJ-BGYRXZFFSA-N 1 2 527.647 1.822 50 0 KDAALO COc1cc(/C=C\C(=O)NCCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc(OC)c1OC ZINC000012163142 553353238 /nfs/dbraw/zinc/35/32/38/553353238.db2.gz JZDMSTPIYIFOOK-HJWRWDBZSA-N 1 2 504.609 1.779 50 0 KDAALO COC(=O)c1sccc1S(=O)(=O)N1CCN(CCOc2cccc(C[NH+]3CCOCC3)c2)CC1 ZINC000012211517 1066353480 /nfs/dbraw/zinc/35/34/80/1066353480.db2.gz RIAKPTZJDNMGDV-UHFFFAOYSA-N 1 2 509.650 1.752 50 0 KDAALO Cc1cc(N2C(=O)C[C@@H](N3CCC(C4CC[NH+]([C@H]5CC(=O)N(c6cc(C)on6)C5=O)CC4)CC3)C2=O)no1 ZINC000012363521 553359461 /nfs/dbraw/zinc/35/94/61/553359461.db2.gz OCLAZKRVHDCWIQ-BGYRXZFFSA-N 1 2 524.578 1.667 50 0 KDAALO Cc1cc(N2C(=O)C[C@@H]([NH+]3CCC(C4CCN([C@H]5CC(=O)N(c6cc(C)on6)C5=O)CC4)CC3)C2=O)no1 ZINC000012363521 553359460 /nfs/dbraw/zinc/35/94/60/553359460.db2.gz OCLAZKRVHDCWIQ-BGYRXZFFSA-N 1 2 524.578 1.667 50 0 KDAALO C[N@@H+](CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Cc1cc(=O)n2ccsc2n1 ZINC000012529061 553385028 /nfs/dbraw/zinc/38/50/28/553385028.db2.gz RDVCXYJTSNZNNU-UHFFFAOYSA-N 1 2 512.013 1.501 50 0 KDAALO C[N@H+](CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Cc1cc(=O)n2ccsc2n1 ZINC000012529061 553385027 /nfs/dbraw/zinc/38/50/27/553385027.db2.gz RDVCXYJTSNZNNU-UHFFFAOYSA-N 1 2 512.013 1.501 50 0 KDAALO CCOc1ccccc1N1CC[NH+](CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1 ZINC000012541354 553389499 /nfs/dbraw/zinc/38/94/99/553389499.db2.gz KEXMRELEPDURAX-UHFFFAOYSA-N 1 2 500.644 1.985 50 0 KDAALO O=S(=O)(c1ccc(NC(=S)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1)N1CCOCC1 ZINC000012622376 553403975 /nfs/dbraw/zinc/40/39/75/553403975.db2.gz VLELQWKJMWBQCS-UHFFFAOYSA-N 1 2 504.634 1.951 50 0 KDAALO CC(C)Cn1c(N)c(C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(=O)n(C)c1=O ZINC000012630922 553405559 /nfs/dbraw/zinc/40/55/59/553405559.db2.gz KRRNUWQYZDQHOV-UHFFFAOYSA-N 1 2 503.547 1.311 50 0 KDAALO C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn1c32 ZINC000012645293 553408971 /nfs/dbraw/zinc/40/89/71/553408971.db2.gz IILCRAWPMIRKJT-QGZVFWFLSA-N 1 2 507.570 1.598 50 0 KDAALO C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn1c32 ZINC000012645296 553408995 /nfs/dbraw/zinc/40/89/95/553408995.db2.gz IILCRAWPMIRKJT-KRWDZBQOSA-N 1 2 507.570 1.598 50 0 KDAALO CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000012926601 553427590 /nfs/dbraw/zinc/42/75/90/553427590.db2.gz JIJUDNQUUBJSJD-UHFFFAOYSA-N 1 2 520.656 1.014 50 0 KDAALO COc1cc(C(=O)NCC[NH+]2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC ZINC000012951351 553428544 /nfs/dbraw/zinc/42/85/44/553428544.db2.gz TVOKDLRZTFPKRJ-UHFFFAOYSA-N 1 2 517.579 1.926 50 0 KDAALO CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c(=O)[nH]c1=O ZINC000013005777 553432197 /nfs/dbraw/zinc/43/21/97/553432197.db2.gz YZCWZINVLAIGFO-UHFFFAOYSA-N 1 2 534.683 1.548 50 0 KDAALO CCCCN(C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000013012111 553432606 /nfs/dbraw/zinc/43/26/06/553432606.db2.gz HYDZKJMYQYFJHZ-UHFFFAOYSA-N 1 2 520.656 1.302 50 0 KDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2)c1 ZINC000013109486 553448096 /nfs/dbraw/zinc/44/80/96/553448096.db2.gz GLSRYZYCVJDSSN-UHFFFAOYSA-N 1 2 503.621 1.991 50 0 KDAALO O=C(CCC[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000013128422 553449938 /nfs/dbraw/zinc/44/99/38/553449938.db2.gz RDTCLVNUMASLKR-UHFFFAOYSA-N 1 2 520.677 1.306 50 0 KDAALO NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cc1 ZINC000013145781 553454913 /nfs/dbraw/zinc/45/49/13/553454913.db2.gz LDQNHQZJIIIVPA-UHFFFAOYSA-N 1 2 500.650 1.962 50 0 KDAALO CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000013636451 553478905 /nfs/dbraw/zinc/47/89/05/553478905.db2.gz XYIJLIYBSRJAKU-QHCPKHFHSA-N 1 2 527.025 1.776 50 0 KDAALO CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000013636455 553478838 /nfs/dbraw/zinc/47/88/38/553478838.db2.gz XYIJLIYBSRJAKU-HSZRJFAPSA-N 1 2 527.025 1.776 50 0 KDAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1ccc2c(c1)OCO2 ZINC000013636458 553478857 /nfs/dbraw/zinc/47/88/57/553478857.db2.gz XACYBTVTKLNVFN-FQEVSTJZSA-N 1 2 513.982 1.547 50 0 KDAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1ccc2c(c1)OCO2 ZINC000013636462 553478889 /nfs/dbraw/zinc/47/88/89/553478889.db2.gz XACYBTVTKLNVFN-HXUWFJFHSA-N 1 2 513.982 1.547 50 0 KDAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)N1CCN(CC(=O)N3CCOCC3)CC1)CC2 ZINC000014077915 553499855 /nfs/dbraw/zinc/49/98/55/553499855.db2.gz HRYHWCMCISORDF-LJAQVGFWSA-N 1 2 522.646 1.654 50 0 KDAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)N1CCN(CC(=O)N3CCOCC3)CC1)CC2 ZINC000014077915 553499854 /nfs/dbraw/zinc/49/98/54/553499854.db2.gz HRYHWCMCISORDF-LJAQVGFWSA-N 1 2 522.646 1.654 50 0 KDAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N1CCN(CC(=O)N3CCOCC3)CC1)CC2 ZINC000014077918 553499825 /nfs/dbraw/zinc/49/98/25/553499825.db2.gz HRYHWCMCISORDF-GDLZYMKVSA-N 1 2 522.646 1.654 50 0 KDAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N1CCN(CC(=O)N3CCOCC3)CC1)CC2 ZINC000014077918 553499824 /nfs/dbraw/zinc/49/98/24/553499824.db2.gz HRYHWCMCISORDF-GDLZYMKVSA-N 1 2 522.646 1.654 50 0 KDAALO NS(=O)(=O)c1ccc(NC(=O)CSC2=NN/C(=C3/C=c4ccccc4=[NH+]3)N2c2ccccc2)cc1 ZINC000014086375 1066212612 /nfs/dbraw/zinc/21/26/12/1066212612.db2.gz HIGDMABVEAVIBC-XTQSDGFTSA-N 1 2 504.597 1.670 50 0 KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N(C)CC(OC)OC)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414838 553532666 /nfs/dbraw/zinc/53/26/66/553532666.db2.gz VFTBLGULJXOLPN-OAQYLSRUSA-N 1 2 510.551 1.668 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N(C)CC(OC)OC)cc1)[N@H+](C)CC3)OCO2 ZINC000015414838 553532663 /nfs/dbraw/zinc/53/26/63/553532663.db2.gz VFTBLGULJXOLPN-OAQYLSRUSA-N 1 2 510.551 1.668 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N(C)CC(OC)OC)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414841 553532733 /nfs/dbraw/zinc/53/27/33/553532733.db2.gz VFTBLGULJXOLPN-NRFANRHFSA-N 1 2 510.551 1.668 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N(C)CC(OC)OC)cc1)[N@H+](C)CC3)OCO2 ZINC000015414841 553532731 /nfs/dbraw/zinc/53/27/31/553532731.db2.gz VFTBLGULJXOLPN-NRFANRHFSA-N 1 2 510.551 1.668 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCCN4CCOCC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414945 553532790 /nfs/dbraw/zinc/53/27/90/553532790.db2.gz UPCYVLOWGHMZPB-JOCHJYFZSA-N 1 2 521.578 1.039 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCCN4CCOCC4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414945 553532789 /nfs/dbraw/zinc/53/27/89/553532789.db2.gz UPCYVLOWGHMZPB-JOCHJYFZSA-N 1 2 521.578 1.039 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCCN4CCOCC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414948 553532716 /nfs/dbraw/zinc/53/27/16/553532716.db2.gz UPCYVLOWGHMZPB-QFIPXVFZSA-N 1 2 521.578 1.039 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCCN4CCOCC4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414948 553532713 /nfs/dbraw/zinc/53/27/13/553532713.db2.gz UPCYVLOWGHMZPB-QFIPXVFZSA-N 1 2 521.578 1.039 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N(C)CC(OC)OC)[N@@H+](C)CC3)OCO2 ZINC000015414969 553532709 /nfs/dbraw/zinc/53/27/09/553532709.db2.gz YCQYXWLBHKNRGY-OAQYLSRUSA-N 1 2 510.551 1.668 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N(C)CC(OC)OC)[N@H+](C)CC3)OCO2 ZINC000015414969 553532707 /nfs/dbraw/zinc/53/27/07/553532707.db2.gz YCQYXWLBHKNRGY-OAQYLSRUSA-N 1 2 510.551 1.668 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N(C)CC(OC)OC)[N@@H+](C)CC3)OCO2 ZINC000015414972 553532860 /nfs/dbraw/zinc/53/28/60/553532860.db2.gz YCQYXWLBHKNRGY-NRFANRHFSA-N 1 2 510.551 1.668 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N(C)CC(OC)OC)[N@H+](C)CC3)OCO2 ZINC000015414972 553532857 /nfs/dbraw/zinc/53/28/57/553532857.db2.gz YCQYXWLBHKNRGY-NRFANRHFSA-N 1 2 510.551 1.668 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NCCN4CCOCC4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415490 553533349 /nfs/dbraw/zinc/53/33/49/553533349.db2.gz UNSLFJULPXHBGQ-JOCHJYFZSA-N 1 2 521.578 1.039 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NCCN4CCOCC4)c1)[N@H+](C)CC3)OCO2 ZINC000015415490 553533348 /nfs/dbraw/zinc/53/33/48/553533348.db2.gz UNSLFJULPXHBGQ-JOCHJYFZSA-N 1 2 521.578 1.039 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NCCN4CCOCC4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415493 553533346 /nfs/dbraw/zinc/53/33/46/553533346.db2.gz UNSLFJULPXHBGQ-QFIPXVFZSA-N 1 2 521.578 1.039 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NCCN4CCOCC4)c1)[N@H+](C)CC3)OCO2 ZINC000015415493 553533345 /nfs/dbraw/zinc/53/33/45/553533345.db2.gz UNSLFJULPXHBGQ-QFIPXVFZSA-N 1 2 521.578 1.039 50 0 biogenic KDAALO CC1=C(C(=O)N2CCN(c3cccc[nH+]3)CC2)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O ZINC000015731388 553535449 /nfs/dbraw/zinc/53/54/49/553535449.db2.gz HIYGDXMWQZCTMD-UHFFFAOYSA-N 1 2 502.618 1.889 50 0 biogenic KDAALO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000015865909 553539265 /nfs/dbraw/zinc/53/92/65/553539265.db2.gz LQBRAKSOJJRKAV-LJQANCHMSA-N 1 2 503.625 1.953 50 0 KDAALO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000015865910 553539257 /nfs/dbraw/zinc/53/92/57/553539257.db2.gz LQBRAKSOJJRKAV-IBGZPJMESA-N 1 2 503.625 1.953 50 0 KDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cn1c(C)[nH+]c2ccccc21 ZINC000015879623 553539861 /nfs/dbraw/zinc/53/98/61/553539861.db2.gz HLEULJKUXOCPGT-UHFFFAOYSA-N 1 2 502.549 1.556 50 0 KDAALO O=S(=O)(N1CCOCC1)N1CC[NH+](C[C@@H](O)COc2ccc3cc(Br)ccc3c2)CC1 ZINC000016448314 553564987 /nfs/dbraw/zinc/56/49/87/553564987.db2.gz RQYRIAPZRBQXBK-HXUWFJFHSA-N 1 2 514.442 1.537 50 0 KDAALO O=S(=O)(N1CCOCC1)N1CC[NH+](C[C@H](O)COc2ccc3cc(Br)ccc3c2)CC1 ZINC000016448316 553564926 /nfs/dbraw/zinc/56/49/26/553564926.db2.gz RQYRIAPZRBQXBK-FQEVSTJZSA-N 1 2 514.442 1.537 50 0 KDAALO CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@H+]5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356814 553593743 /nfs/dbraw/zinc/59/37/43/553593743.db2.gz LGOAXZLLIJEMGB-FAYOUJPWSA-N 1 2 582.654 1.501 50 0 KDAALO CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@@H+]5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356814 553593742 /nfs/dbraw/zinc/59/37/42/553593742.db2.gz LGOAXZLLIJEMGB-FAYOUJPWSA-N 1 2 582.654 1.501 50 0 KDAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H](N5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356817 553593876 /nfs/dbraw/zinc/59/38/76/553593876.db2.gz LGOAXZLLIJEMGB-GKIBHXGMSA-N 1 2 582.654 1.501 50 0 KDAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H](N5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356817 553593871 /nfs/dbraw/zinc/59/38/71/553593871.db2.gz LGOAXZLLIJEMGB-GKIBHXGMSA-N 1 2 582.654 1.501 50 0 KDAALO CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([N@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356817 553593869 /nfs/dbraw/zinc/59/38/69/553593869.db2.gz LGOAXZLLIJEMGB-GKIBHXGMSA-N 1 2 582.654 1.501 50 0 KDAALO CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([N@@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356817 553593864 /nfs/dbraw/zinc/59/38/64/553593864.db2.gz LGOAXZLLIJEMGB-GKIBHXGMSA-N 1 2 582.654 1.501 50 0 KDAALO COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3c2=O)cc1OC ZINC000017434169 553596142 /nfs/dbraw/zinc/59/61/42/553596142.db2.gz FHULQGALWWUKJE-UHFFFAOYSA-N 1 2 528.569 1.877 50 0 KDAALO CCC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1C[N@H+](Cc3ccc4c(c3)OCO4)CCN21 ZINC000018117678 553605025 /nfs/dbraw/zinc/60/50/25/553605025.db2.gz CRLPJMFLPBWYCX-OAQYLSRUSA-N 1 2 505.531 1.363 50 0 KDAALO CCC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1C[N@@H+](Cc3ccc4c(c3)OCO4)CCN21 ZINC000018117678 553605022 /nfs/dbraw/zinc/60/50/22/553605022.db2.gz CRLPJMFLPBWYCX-OAQYLSRUSA-N 1 2 505.531 1.363 50 0 KDAALO CCC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[N@H+](Cc3ccc4c(c3)OCO4)CCN21 ZINC000018190465 553608080 /nfs/dbraw/zinc/60/80/80/553608080.db2.gz CRLPJMFLPBWYCX-NRFANRHFSA-N 1 2 505.531 1.363 50 0 KDAALO CCC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[N@@H+](Cc3ccc4c(c3)OCO4)CCN21 ZINC000018190465 553608073 /nfs/dbraw/zinc/60/80/73/553608073.db2.gz CRLPJMFLPBWYCX-NRFANRHFSA-N 1 2 505.531 1.363 50 0 KDAALO O=C1C[C@H]([NH+]2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000018271279 553611802 /nfs/dbraw/zinc/61/18/02/553611802.db2.gz YLDBVKCUJOAFSD-QFIPXVFZSA-N 1 2 502.568 1.301 50 0 KDAALO O=C(CCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019832160 553622913 /nfs/dbraw/zinc/62/29/13/553622913.db2.gz UEHXTICWVZQGHI-UHFFFAOYSA-N 1 2 522.602 1.913 50 0 KDAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)N1CCN(c2ccccn2)CC1 ZINC000020107576 553690596 /nfs/dbraw/zinc/69/05/96/553690596.db2.gz HMSZHNCLFYFPGI-UHFFFAOYSA-N 1 2 502.710 1.891 50 0 KDAALO CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc21 ZINC000020233187 553619180 /nfs/dbraw/zinc/61/91/80/553619180.db2.gz NFSDBBMZJUEMFW-UHFFFAOYSA-N 1 2 514.604 1.337 50 0 KDAALO O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020234797 553620876 /nfs/dbraw/zinc/62/08/76/553620876.db2.gz DZNKMCXDFSQPAV-UHFFFAOYSA-N 1 2 500.577 1.313 50 0 KDAALO Cn1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000020240274 553626392 /nfs/dbraw/zinc/62/63/92/553626392.db2.gz ANWVBSRXTIXHET-UHFFFAOYSA-N 1 2 510.616 1.517 50 0 KDAALO CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCC[NH+]1CCOCC1)cn2C ZINC000020240315 553626403 /nfs/dbraw/zinc/62/64/03/553626403.db2.gz HFQBXTKXVYIQKC-UHFFFAOYSA-N 1 2 504.653 1.944 50 0 KDAALO CCn1cc(C(=O)NCCC[NH+]2CCOCC2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 ZINC000020240406 553626479 /nfs/dbraw/zinc/62/64/79/553626479.db2.gz VUEPILKGUTVQJT-UHFFFAOYSA-N 1 2 504.653 1.894 50 0 KDAALO CN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000020281686 553631249 /nfs/dbraw/zinc/63/12/49/553631249.db2.gz XDPHUSVQXYKTOY-UHFFFAOYSA-N 1 2 500.577 1.265 50 0 KDAALO Cn1c2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2oc1=O ZINC000020284688 553632221 /nfs/dbraw/zinc/63/22/21/553632221.db2.gz XKQSTEAWFMBTNX-NRFANRHFSA-N 1 2 521.599 1.765 50 0 KDAALO Cn1c2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2oc1=O ZINC000020284692 553632227 /nfs/dbraw/zinc/63/22/27/553632227.db2.gz XKQSTEAWFMBTNX-OAQYLSRUSA-N 1 2 521.599 1.765 50 0 KDAALO C[C@@H](NC(=O)C(=O)NCCN1CCOCC1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288765 553633716 /nfs/dbraw/zinc/63/37/16/553633716.db2.gz FVUZRTBNBXYYBU-AUSIDOKSSA-N 1 2 503.644 1.704 50 0 KDAALO C[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288767 553633672 /nfs/dbraw/zinc/63/36/72/553633672.db2.gz FVUZRTBNBXYYBU-WMZHIEFXSA-N 1 2 503.644 1.704 50 0 KDAALO C[C@@H](NC(=O)C(=O)NCCN1CCOCC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288769 553633724 /nfs/dbraw/zinc/63/37/24/553633724.db2.gz FVUZRTBNBXYYBU-XXBNENTESA-N 1 2 503.644 1.704 50 0 KDAALO C[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288772 553633659 /nfs/dbraw/zinc/63/36/59/553633659.db2.gz FVUZRTBNBXYYBU-CVDCTZTESA-N 1 2 503.644 1.704 50 0 KDAALO C[C@@H](NC(=O)C(=O)NCCN1CCOCC1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289019 553633977 /nfs/dbraw/zinc/63/39/77/553633977.db2.gz XEGQRHSZFSCLJI-AUSIDOKSSA-N 1 2 503.644 1.704 50 0 KDAALO C[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289023 553633916 /nfs/dbraw/zinc/63/39/16/553633916.db2.gz XEGQRHSZFSCLJI-WMZHIEFXSA-N 1 2 503.644 1.704 50 0 KDAALO C[C@@H](NC(=O)C(=O)NCCN1CCOCC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289027 553633936 /nfs/dbraw/zinc/63/39/36/553633936.db2.gz XEGQRHSZFSCLJI-XXBNENTESA-N 1 2 503.644 1.704 50 0 KDAALO C[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289031 553634005 /nfs/dbraw/zinc/63/40/05/553634005.db2.gz 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Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000035973869 554115088 /nfs/dbraw/zinc/11/50/88/554115088.db2.gz WYPXDFGMIHTJBN-MOHJPFBDSA-N 1 2 539.658 1.824 50 0 KDAALO CN1C(=S)N(CCCN2CCOCC2)C(=O)/C1=C\c1ccc(/C=C2\C(=O)N(CCC[NH+]3CCOCC3)C(=S)N2C)cc1 ZINC000035982602 554118791 /nfs/dbraw/zinc/11/87/91/554118791.db2.gz QYPQLCQTNOYDRH-CDTUYSNOSA-N 1 2 612.822 1.931 50 0 KDAALO CN1C(=S)N(CCCN2CCOCC2)C(=O)/C1=C\c1ccc(/C=C2\C(=O)N(CCC[NH+]3CCOCC3)C(=S)N2C)s1 ZINC000035982603 554118800 /nfs/dbraw/zinc/11/88/00/554118800.db2.gz HBJDYFDZDLHKPX-BLVCXSLXSA-N 1 2 618.851 1.992 50 0 KDAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3cc(OC)ccc3OC)NC(=O)N2C)CC1 ZINC000036005403 554130354 /nfs/dbraw/zinc/13/03/54/554130354.db2.gz HHZYAKUOCFDVLB-QFIPXVFZSA-N 1 2 503.600 1.954 50 0 KDAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3cc(OC)ccc3OC)NC(=O)N2C)CC1 ZINC000036005403 554130352 /nfs/dbraw/zinc/13/03/52/554130352.db2.gz HHZYAKUOCFDVLB-QFIPXVFZSA-N 1 2 503.600 1.954 50 0 KDAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3cc(OC)ccc3OC)NC(=O)N2C)CC1 ZINC000036005404 554130451 /nfs/dbraw/zinc/13/04/51/554130451.db2.gz HHZYAKUOCFDVLB-JOCHJYFZSA-N 1 2 503.600 1.954 50 0 KDAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3cc(OC)ccc3OC)NC(=O)N2C)CC1 ZINC000036005404 554130448 /nfs/dbraw/zinc/13/04/48/554130448.db2.gz HHZYAKUOCFDVLB-JOCHJYFZSA-N 1 2 503.600 1.954 50 0 KDAALO O=C(NCC[NH+]1CCOCC1)c1nn(-c2ccccc2F)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O ZINC000036085183 554175980 /nfs/dbraw/zinc/17/59/80/554175980.db2.gz OXCXEBMVICWOLK-UHFFFAOYSA-N 1 2 521.471 1.662 50 0 KDAALO O=C(NCC[NH+]1CCOCC1)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000036085415 554175941 /nfs/dbraw/zinc/17/59/41/554175941.db2.gz SRTDABRNWLKGCN-UHFFFAOYSA-N 1 2 521.471 1.662 50 0 KDAALO O=C(NCC[NH+]1CCOCC1)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccc(Cl)c2)c1=O ZINC000036085742 554176221 /nfs/dbraw/zinc/17/62/21/554176221.db2.gz DAIWCVDKVMQKSY-UHFFFAOYSA-N 1 2 504.374 1.811 50 0 KDAALO O=C(NCC[NH+]1CCOCC1)c1nn(-c2ccccc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O ZINC000036085952 554176182 /nfs/dbraw/zinc/17/61/82/554176182.db2.gz KBFDAGMNKIYKOD-UHFFFAOYSA-N 1 2 503.481 1.523 50 0 KDAALO O=C(NCC[NH+]1CCOCC1)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000036086153 554176154 /nfs/dbraw/zinc/17/61/54/554176154.db2.gz QAILKCDFUJCYMT-UHFFFAOYSA-N 1 2 503.481 1.523 50 0 KDAALO Cc1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1 ZINC000036086591 554176488 /nfs/dbraw/zinc/17/64/88/554176488.db2.gz WOSHSZAYGNTLJW-UHFFFAOYSA-N 1 2 517.508 1.832 50 0 KDAALO Cc1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1 ZINC000036086745 554176525 /nfs/dbraw/zinc/17/65/25/554176525.db2.gz KKLVMHMIYIIHRA-UHFFFAOYSA-N 1 2 517.508 1.832 50 0 KDAALO Cc1cccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)c1 ZINC000036086882 554176508 /nfs/dbraw/zinc/17/65/08/554176508.db2.gz ZUEYLYKGYGAEKI-UHFFFAOYSA-N 1 2 517.508 1.832 50 0 KDAALO O=C(NCC[NH+]1CCOCC1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O ZINC000036087645 554176858 /nfs/dbraw/zinc/17/68/58/554176858.db2.gz ZKIQYVDGBLOKJW-UHFFFAOYSA-N 1 2 521.471 1.662 50 0 KDAALO Cc1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3cccc(F)c3)c2=O)cc1Cl ZINC000036089253 554177378 /nfs/dbraw/zinc/17/73/78/554177378.db2.gz RMKMOEXRLPAFHX-UHFFFAOYSA-N 1 2 501.946 1.605 50 0 KDAALO COc1cccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3ccc(C)c(Cl)c3)c2=O)c1 ZINC000036089288 554177386 /nfs/dbraw/zinc/17/73/86/554177386.db2.gz PVYAOYWWLKCOPB-UHFFFAOYSA-N 1 2 513.982 1.475 50 0 KDAALO CCN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](CC)C4)cc2)CC1 ZINC000036370261 554224272 /nfs/dbraw/zinc/22/42/72/554224272.db2.gz NCVWTJBDVVPXOS-UHFFFAOYSA-N 1 2 505.666 1.804 50 0 KDAALO CCN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](CC)C4)cc2)CC1 ZINC000036370261 554224269 /nfs/dbraw/zinc/22/42/69/554224269.db2.gz NCVWTJBDVVPXOS-UHFFFAOYSA-N 1 2 505.666 1.804 50 0 KDAALO Cn1nc2nc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)nc(-c3ccc(C(F)(F)F)cc3)c2c1N ZINC000037359341 554235090 /nfs/dbraw/zinc/23/50/90/554235090.db2.gz BFRHACHCOIGHHR-UHFFFAOYSA-N 1 2 504.517 1.612 50 0 KDAALO O=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3F)cc21)NCC[NH+]1CCOCC1 ZINC000037512021 554249511 /nfs/dbraw/zinc/24/95/11/554249511.db2.gz GBUFAFSAQMAGPE-UHFFFAOYSA-N 1 2 505.930 1.915 50 0 KDAALO O=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(F)c(Cl)c3)cc21)NCC[NH+]1CCOCC1 ZINC000037512587 554249780 /nfs/dbraw/zinc/24/97/80/554249780.db2.gz WYJMJJZUIATIDW-UHFFFAOYSA-N 1 2 505.930 1.915 50 0 KDAALO CCCCn1c(N)c(N(CC)C(=O)c2cc(S(=O)(=O)N3CC[NH+](CC)CC3)ccc2Cl)c(=O)[nH]c1=O ZINC000038139531 554260837 /nfs/dbraw/zinc/26/08/37/554260837.db2.gz KUDBUKHZASJRIE-UHFFFAOYSA-N 1 2 541.074 1.565 50 0 KDAALO CCCN(C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000038140803 554264484 /nfs/dbraw/zinc/26/44/84/554264484.db2.gz SVJFFAOILUGDRH-UHFFFAOYSA-N 1 2 540.646 1.160 50 0 KDAALO COc1ccccc1C(=O)N/C(=C\c1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)NCC[NH+]1CCOCC1 ZINC000038152808 554273371 /nfs/dbraw/zinc/27/33/71/554273371.db2.gz UNCNSFXODKWJSV-NKFKGCMQSA-N 1 2 555.657 1.524 50 0 KDAALO COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000038152817 554273413 /nfs/dbraw/zinc/27/34/13/554273413.db2.gz PMQBOONYAJBKNR-MOHJPFBDSA-N 1 2 555.657 1.524 50 0 KDAALO CO[C@@]1([NH3+])C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21 ZINC000039318076 554278979 /nfs/dbraw/zinc/27/89/79/554278979.db2.gz LHJIUEGFICMIOO-VWNXMTODSA-N 1 2 508.560 1.389 50 0 KDAALO Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1OCC(N)=O ZINC000039964273 554281656 /nfs/dbraw/zinc/28/16/56/554281656.db2.gz RSUVSFXNIIGZNP-UHFFFAOYSA-N 1 2 517.029 1.249 50 0 KDAALO COc1c2c(c(S(=O)(=O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040312402 554283189 /nfs/dbraw/zinc/28/31/89/554283189.db2.gz NJYXXWPICVRTKM-UHFFFAOYSA-N 1 2 520.583 1.496 50 0 biogenic KDAALO COc1c2c(c(S(=O)(=O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)c3c1C[N@H+](C)CC3)OCO2 ZINC000040312402 554283187 /nfs/dbraw/zinc/28/31/87/554283187.db2.gz NJYXXWPICVRTKM-UHFFFAOYSA-N 1 2 520.583 1.496 50 0 biogenic KDAALO CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000043200832 554297765 /nfs/dbraw/zinc/29/77/65/554297765.db2.gz HGVDHZBSSITLCT-JLJPHGGASA-N 1 2 548.069 1.290 50 0 fda KDAALO CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000043200832 554297762 /nfs/dbraw/zinc/29/77/62/554297762.db2.gz HGVDHZBSSITLCT-JLJPHGGASA-N 1 2 548.069 1.290 50 0 fda KDAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)co1)CC2 ZINC000044922096 554309966 /nfs/dbraw/zinc/30/99/66/554309966.db2.gz QCYKSNHQJMHYBS-GOSISDBHSA-N 1 2 506.577 1.240 50 0 KDAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)co1)CC2 ZINC000044922096 554309963 /nfs/dbraw/zinc/30/99/63/554309963.db2.gz QCYKSNHQJMHYBS-GOSISDBHSA-N 1 2 506.577 1.240 50 0 KDAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)co1)CC2 ZINC000044922099 554309938 /nfs/dbraw/zinc/30/99/38/554309938.db2.gz QCYKSNHQJMHYBS-SFHVURJKSA-N 1 2 506.577 1.240 50 0 KDAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)co1)CC2 ZINC000044922099 554309935 /nfs/dbraw/zinc/30/99/35/554309935.db2.gz QCYKSNHQJMHYBS-SFHVURJKSA-N 1 2 506.577 1.240 50 0 KDAALO COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[NH+](CCOc4ccccc4)CC3)CC2)cc1OC ZINC000044980816 554310978 /nfs/dbraw/zinc/31/09/78/554310978.db2.gz SQLYEXVCFRJTPM-UHFFFAOYSA-N 1 2 532.663 1.233 50 0 KDAALO COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)[NH+]2CCCCC2)cc1OC ZINC000055104311 554350354 /nfs/dbraw/zinc/35/03/54/554350354.db2.gz VNZLBBGVKDHATI-NRFANRHFSA-N 1 2 516.620 1.760 50 0 KDAALO COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)[NH+]2CCCCC2)cc1OC ZINC000055104313 554350254 /nfs/dbraw/zinc/35/02/54/554350254.db2.gz VNZLBBGVKDHATI-OAQYLSRUSA-N 1 2 516.620 1.760 50 0 KDAALO COc1ccc([C@H](CNS(=O)(=O)c2ccc3[nH]c(=O)n(C)c(=O)c3c2)[NH+]2CCCCC2)cc1OC ZINC000055104326 554350262 /nfs/dbraw/zinc/35/02/62/554350262.db2.gz PJSXBUNHEIKCFJ-FQEVSTJZSA-N 1 2 502.593 1.750 50 0 KDAALO COc1ccc([C@@H](CNS(=O)(=O)c2ccc3[nH]c(=O)n(C)c(=O)c3c2)[NH+]2CCCCC2)cc1OC ZINC000055104327 554350360 /nfs/dbraw/zinc/35/03/60/554350360.db2.gz PJSXBUNHEIKCFJ-HXUWFJFHSA-N 1 2 502.593 1.750 50 0 KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCC5(CC4)OCCO5)cc1)[N@@H+](C)CC3)OCO2 ZINC000059101198 554377618 /nfs/dbraw/zinc/37/76/18/554377618.db2.gz WHLILBUZFPKTKY-JOCHJYFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCC5(CC4)OCCO5)cc1)[N@H+](C)CC3)OCO2 ZINC000059101198 554377615 /nfs/dbraw/zinc/37/76/15/554377615.db2.gz WHLILBUZFPKTKY-JOCHJYFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCC5(CC4)OCCO5)cc1)[N@@H+](C)CC3)OCO2 ZINC000059101201 554377655 /nfs/dbraw/zinc/37/76/55/554377655.db2.gz WHLILBUZFPKTKY-QFIPXVFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCC5(CC4)OCCO5)cc1)[N@H+](C)CC3)OCO2 ZINC000059101201 554377650 /nfs/dbraw/zinc/37/76/50/554377650.db2.gz WHLILBUZFPKTKY-QFIPXVFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCC4(CC1)OCCO4)[N@@H+](C)CC3)OCO2 ZINC000059101515 554377808 /nfs/dbraw/zinc/37/78/08/554377808.db2.gz HMIVBBSADMAUAT-JOCHJYFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCC4(CC1)OCCO4)[N@H+](C)CC3)OCO2 ZINC000059101515 554377807 /nfs/dbraw/zinc/37/78/07/554377807.db2.gz HMIVBBSADMAUAT-JOCHJYFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCC4(CC1)OCCO4)[N@@H+](C)CC3)OCO2 ZINC000059101518 554377781 /nfs/dbraw/zinc/37/77/81/554377781.db2.gz HMIVBBSADMAUAT-QFIPXVFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCC4(CC1)OCCO4)[N@H+](C)CC3)OCO2 ZINC000059101518 554377780 /nfs/dbraw/zinc/37/77/80/554377780.db2.gz HMIVBBSADMAUAT-QFIPXVFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N4CCC5(CC4)OCCO5)c1)[N@@H+](C)CC3)OCO2 ZINC000059101897 554378003 /nfs/dbraw/zinc/37/80/03/554378003.db2.gz HQXZWNSAMGUUCQ-JOCHJYFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N4CCC5(CC4)OCCO5)c1)[N@H+](C)CC3)OCO2 ZINC000059101897 554378002 /nfs/dbraw/zinc/37/80/02/554378002.db2.gz HQXZWNSAMGUUCQ-JOCHJYFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N4CCC5(CC4)OCCO5)c1)[N@@H+](C)CC3)OCO2 ZINC000059101898 554378066 /nfs/dbraw/zinc/37/80/66/554378066.db2.gz HQXZWNSAMGUUCQ-QFIPXVFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N4CCC5(CC4)OCCO5)c1)[N@H+](C)CC3)OCO2 ZINC000059101898 554378063 /nfs/dbraw/zinc/37/80/63/554378063.db2.gz HQXZWNSAMGUUCQ-QFIPXVFZSA-N 1 2 534.573 1.956 50 0 biogenic KDAALO CCOC(=O)C1CCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([NH+]5CCC(C(=O)OCC)CC5)C4=O)cc3)C2=O)CC1 ZINC000059732054 554427082 /nfs/dbraw/zinc/42/70/82/554427082.db2.gz FRNQDCCUPUQVLG-DNQXCXABSA-N 1 2 582.654 1.501 50 0 KDAALO O=C(CCCNS(=O)(=O)c1cccc2nsnc21)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000059826951 554432383 /nfs/dbraw/zinc/43/23/83/554432383.db2.gz YMZVGXWNVSEBMF-UHFFFAOYSA-N 1 2 506.629 1.827 50 0 KDAALO O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000059829378 554432364 /nfs/dbraw/zinc/43/23/64/554432364.db2.gz OBYOXBUTCLVLMG-UHFFFAOYSA-N 1 2 562.648 1.915 50 0 KDAALO COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3c2=O)c(OC)c1 ZINC000060230662 554504500 /nfs/dbraw/zinc/50/45/00/554504500.db2.gz GPJHWOSANVPFJD-UHFFFAOYSA-N 1 2 528.569 1.877 50 0 KDAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc21 ZINC000063486205 554509180 /nfs/dbraw/zinc/50/91/80/554509180.db2.gz BTZUTUZDXGLDDD-FQEVSTJZSA-N 1 2 518.640 1.922 50 0 KDAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc21 ZINC000063486208 554509264 /nfs/dbraw/zinc/50/92/64/554509264.db2.gz BTZUTUZDXGLDDD-HXUWFJFHSA-N 1 2 518.640 1.922 50 0 KDAALO CN(CC(=O)NCC[NH+]1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000063486212 554509765 /nfs/dbraw/zinc/50/97/65/554509765.db2.gz PMQOPVBYVPXRRQ-UHFFFAOYSA-N 1 2 503.600 1.269 50 0 KDAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000063666845 554509971 /nfs/dbraw/zinc/50/99/71/554509971.db2.gz XGRXQBWKJZZVFH-GOSISDBHSA-N 1 2 501.632 1.959 50 0 KDAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000063666848 554510132 /nfs/dbraw/zinc/51/01/32/554510132.db2.gz XGRXQBWKJZZVFH-SFHVURJKSA-N 1 2 501.632 1.959 50 0 KDAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000063731979 554510507 /nfs/dbraw/zinc/51/05/07/554510507.db2.gz YCZRKKFKPQENSJ-UHFFFAOYSA-N 1 2 516.599 1.701 50 0 KDAALO CCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000064700375 554513702 /nfs/dbraw/zinc/51/37/02/554513702.db2.gz LGOAXZLLIJEMGB-NVXDSCFRSA-N 1 2 582.654 1.501 50 0 KDAALO CCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000064700375 554513696 /nfs/dbraw/zinc/51/36/96/554513696.db2.gz LGOAXZLLIJEMGB-NVXDSCFRSA-N 1 2 582.654 1.501 50 0 KDAALO CCOC(=O)[C@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([N@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000064700375 554513690 /nfs/dbraw/zinc/51/36/90/554513690.db2.gz LGOAXZLLIJEMGB-NVXDSCFRSA-N 1 2 582.654 1.501 50 0 KDAALO CCOC(=O)[C@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([N@@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000064700375 554513687 /nfs/dbraw/zinc/51/36/87/554513687.db2.gz LGOAXZLLIJEMGB-NVXDSCFRSA-N 1 2 582.654 1.501 50 0 KDAALO CCCN1C(=O)c2c(C(=O)NCC[NH+]3CCOCC3)ncn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000064953345 554520926 /nfs/dbraw/zinc/52/09/26/554520926.db2.gz JZUQBUIXCAEHIX-VWLOTQADSA-N 1 2 500.575 1.025 50 0 KDAALO CCCN1C(=O)c2c(C(=O)NCC[NH+]3CCOCC3)ncn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000064953346 554520910 /nfs/dbraw/zinc/52/09/10/554520910.db2.gz JZUQBUIXCAEHIX-RUZDIDTESA-N 1 2 500.575 1.025 50 0 KDAALO C[C@]1(C(=O)NCc2ccccc2Cl)Cn2cnc(C(=O)NCC[NH+]3CCOCC3)c2C(=O)N1C1CC1 ZINC000064955096 554522643 /nfs/dbraw/zinc/52/26/43/554522643.db2.gz XZRHFJLXDYOPFX-RUZDIDTESA-N 1 2 515.014 1.292 50 0 KDAALO C[C@@]1(C(=O)NCc2ccccc2Cl)Cn2cnc(C(=O)NCC[NH+]3CCOCC3)c2C(=O)N1C1CC1 ZINC000064955099 554522647 /nfs/dbraw/zinc/52/26/47/554522647.db2.gz XZRHFJLXDYOPFX-VWLOTQADSA-N 1 2 515.014 1.292 50 0 KDAALO COc1ccc(S(=O)(=O)c2cnc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)nc2N)cc1Cl ZINC000067336076 554530530 /nfs/dbraw/zinc/53/05/30/554530530.db2.gz CSTAHSHOCDQZPL-UHFFFAOYSA-N 1 2 509.032 1.864 50 0 KDAALO COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)nc1N ZINC000067336248 554530581 /nfs/dbraw/zinc/53/05/81/554530581.db2.gz BKSSGIJMTCYLFL-UHFFFAOYSA-N 1 2 509.032 1.864 50 0 KDAALO CCCn1cc(C(=O)N2CC[NH+](C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1 ZINC000067337047 554530736 /nfs/dbraw/zinc/53/07/36/554530736.db2.gz XYEBXESEHGQNCC-UHFFFAOYSA-N 1 2 504.657 1.590 50 0 KDAALO Cc1ccc(C)c(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c1 ZINC000067337442 554531267 /nfs/dbraw/zinc/53/12/67/554531267.db2.gz PXVNIFVPBUHJLX-UHFFFAOYSA-N 1 2 523.663 1.905 50 0 KDAALO Cn1nnnc1N1CCC([NH+](CC(=O)NCc2ccccc2F)CC(=O)NCc2ccccc2F)CC1 ZINC000069518720 553593204 /nfs/dbraw/zinc/59/32/04/553593204.db2.gz JYNWZDGJZOLRRH-UHFFFAOYSA-N 1 2 512.565 1.392 50 0 KDAALO CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000070664703 553595019 /nfs/dbraw/zinc/59/50/19/553595019.db2.gz LYAGMCSCYXQWFA-SDHSZQHLSA-N 1 2 606.680 1.677 50 0 biogenic KDAALO CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000070664703 553595018 /nfs/dbraw/zinc/59/50/18/553595018.db2.gz LYAGMCSCYXQWFA-SDHSZQHLSA-N 1 2 606.680 1.677 50 0 biogenic KDAALO CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000070664707 553594923 /nfs/dbraw/zinc/59/49/23/553594923.db2.gz LYAGMCSCYXQWFA-DSITVLBTSA-N 1 2 606.680 1.677 50 0 biogenic KDAALO CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000070664707 553594920 /nfs/dbraw/zinc/59/49/20/553594920.db2.gz LYAGMCSCYXQWFA-DSITVLBTSA-N 1 2 606.680 1.677 50 0 biogenic KDAALO CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)OCC[NH+]3CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070665544 553596607 /nfs/dbraw/zinc/59/66/07/553596607.db2.gz BDUNELQYTLRTRJ-JBMSBTKCSA-N 1 2 579.599 1.791 50 0 biogenic KDAALO CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)OCC[NH+]3CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070665546 553596630 /nfs/dbraw/zinc/59/66/30/553596630.db2.gz BDUNELQYTLRTRJ-CBNWRBMVSA-N 1 2 579.599 1.791 50 0 biogenic KDAALO COc1c2c(c(S(=O)(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000070712703 553634211 /nfs/dbraw/zinc/63/42/11/553634211.db2.gz XJRCKFTZNNPUPF-FQEVSTJZSA-N 1 2 531.587 1.085 50 0 biogenic KDAALO COc1c2c(c(S(=O)(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c3c1C[N@H+](C)CC3)OCO2 ZINC000070712703 553634207 /nfs/dbraw/zinc/63/42/07/553634207.db2.gz XJRCKFTZNNPUPF-FQEVSTJZSA-N 1 2 531.587 1.085 50 0 biogenic KDAALO COc1c2c(c(S(=O)(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000070712705 553634305 /nfs/dbraw/zinc/63/43/05/553634305.db2.gz XJRCKFTZNNPUPF-HXUWFJFHSA-N 1 2 531.587 1.085 50 0 biogenic KDAALO COc1c2c(c(S(=O)(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c3c1C[N@H+](C)CC3)OCO2 ZINC000070712705 553634301 /nfs/dbraw/zinc/63/43/01/553634301.db2.gz XJRCKFTZNNPUPF-HXUWFJFHSA-N 1 2 531.587 1.085 50 0 biogenic KDAALO CC(C)(C)OC(=O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)OC(C)(C)C)CC[NH+](CC(=O)OC(C)(C)C)CC1 ZINC000071788591 553639900 /nfs/dbraw/zinc/63/99/00/553639900.db2.gz RVUXZXMKYMSWOM-UHFFFAOYSA-N 1 2 572.744 1.318 50 0 KDAALO CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCC[NH+]2CCOCC2)c2ccccc21 ZINC000072104392 553640398 /nfs/dbraw/zinc/64/03/98/553640398.db2.gz WPIZTVIGCQOUOM-QJOMJCCJSA-N 1 2 543.621 1.654 50 0 KDAALO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000085545908 553683493 /nfs/dbraw/zinc/68/34/93/553683493.db2.gz QSBGWDDCOJYQGY-KOQODJNWSA-N 1 2 774.920 1.187 50 0 aggregator,endogenous,in-man KDAALO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000085545908 553683489 /nfs/dbraw/zinc/68/34/89/553683489.db2.gz QSBGWDDCOJYQGY-KOQODJNWSA-N 1 2 774.920 1.187 50 0 aggregator,endogenous,in-man KDAALO Cn1c2nc(CN(Cc3ccccc3)Cc3ccccc3)n(CC[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000085994229 553692910 /nfs/dbraw/zinc/69/29/10/553692910.db2.gz ZBCYQSSAWHVGJI-UHFFFAOYSA-N 1 2 502.619 1.968 50 0 KDAALO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C(=O)NCCNC(=O)NC2CCN(c4cccc[nH+]4)CC2)nc3NCC(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000095539256 553703079 /nfs/dbraw/zinc/70/30/79/553703079.db2.gz ZOTHAEBAWXWVID-HXEFRTELSA-N 1 2 777.887 1.919 50 0 investigational KDAALO O=C(CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21)N1CCOCC1 ZINC000096324116 553752071 /nfs/dbraw/zinc/75/20/71/553752071.db2.gz OYXZAPFEKYGQAX-UHFFFAOYSA-N 1 2 517.633 1.218 50 0 KDAALO COc1cc(C(=O)N2CC[NH+](C[C@@H]3CN(C[C@H](O)COc4ccccc4)CCO3)CC2)cc(OC)c1OC ZINC000096497199 553754842 /nfs/dbraw/zinc/75/48/42/553754842.db2.gz XQYSHEPXVRFDJD-LADGPHEKSA-N 1 2 529.634 1.611 50 0 KDAALO COc1cc(C(=O)N2CCN(C[C@@H]3C[N@@H+](C[C@H](O)COc4ccccc4)CCO3)CC2)cc(OC)c1OC ZINC000096497199 553754838 /nfs/dbraw/zinc/75/48/38/553754838.db2.gz XQYSHEPXVRFDJD-LADGPHEKSA-N 1 2 529.634 1.611 50 0 KDAALO COc1cc(C(=O)N2CCN(C[C@@H]3C[N@H+](C[C@H](O)COc4ccccc4)CCO3)CC2)cc(OC)c1OC ZINC000096497199 553754836 /nfs/dbraw/zinc/75/48/36/553754836.db2.gz XQYSHEPXVRFDJD-LADGPHEKSA-N 1 2 529.634 1.611 50 0 KDAALO COc1cc(C(=O)N2CC[NH+](C[C@H]3CN(C[C@H](O)COc4ccccc4)CCO3)CC2)cc(OC)c1OC ZINC000096497200 553754787 /nfs/dbraw/zinc/75/47/87/553754787.db2.gz XQYSHEPXVRFDJD-UPVQGACJSA-N 1 2 529.634 1.611 50 0 KDAALO COc1cc(C(=O)N2CCN(C[C@H]3C[N@@H+](C[C@H](O)COc4ccccc4)CCO3)CC2)cc(OC)c1OC ZINC000096497200 553754785 /nfs/dbraw/zinc/75/47/85/553754785.db2.gz XQYSHEPXVRFDJD-UPVQGACJSA-N 1 2 529.634 1.611 50 0 KDAALO COc1cc(C(=O)N2CCN(C[C@H]3C[N@H+](C[C@H](O)COc4ccccc4)CCO3)CC2)cc(OC)c1OC ZINC000096497200 553754782 /nfs/dbraw/zinc/75/47/82/553754782.db2.gz XQYSHEPXVRFDJD-UPVQGACJSA-N 1 2 529.634 1.611 50 0 KDAALO O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1)NCc1ccc(N2CCOCC2)nc1 ZINC000097981241 553992298 /nfs/dbraw/zinc/99/22/98/553992298.db2.gz VWDDKGQTZBOLQB-BJMVGYQFSA-N 1 2 578.695 1.958 50 0 KDAALO O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)nc2)cc1)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000097981241 553992293 /nfs/dbraw/zinc/99/22/93/553992293.db2.gz VWDDKGQTZBOLQB-BJMVGYQFSA-N 1 2 578.695 1.958 50 0 KDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000097981476 553994581 /nfs/dbraw/zinc/99/45/81/553994581.db2.gz VQSZHSINDDHDTF-UHFFFAOYSA-N 1 2 532.619 1.201 50 0 KDAALO O=C1c2ccccc2C(=O)N1CCN1CCOCCOCC[NH+](CCN2C(=O)c3ccccc3C2=O)CCOCCOCC1 ZINC000097994397 554031482 /nfs/dbraw/zinc/03/14/82/554031482.db2.gz BPARITITSJKTMM-UHFFFAOYSA-N 1 2 608.692 1.263 50 0 KDAALO O=S(=O)(c1cccc2nsnc21)N1CCN(CC[NH+]2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)CC1 ZINC000100133173 554226157 /nfs/dbraw/zinc/22/61/57/554226157.db2.gz FEQVZBKXUBZCQZ-UHFFFAOYSA-N 1 2 594.770 1.009 50 0 KDAALO 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