smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000020674905 195199718 /nfs/dbraw/zinc/19/97/18/195199718.db2.gz UPYNFRSIPVLWLR-MSOLQXFVSA-N 0 3 462.503 1.271 40 0 JDABHN CCOC(=O)CNC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316344 130059177 /nfs/dbraw/zinc/05/91/77/130059177.db2.gz BZFQPXQZBYDBBG-FEWBMDKSSA-N 0 3 468.550 1.595 40 0 biogenic,in-vitro JDABHN O=C(C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1 ZINC000008627146 527142969 /nfs/dbraw/zinc/14/29/69/527142969.db2.gz HCZQVNDKGXGMPT-SGKWCMOWSA-N 0 3 461.509 1.283 40 0 biogenic,in-vitro JDABHN CCC[C@H](C(=O)NC1CCCC1)N(CCN(CC)CC)C(=O)c1snc(C(N)=O)c1N ZINC000006501354 554547650 /nfs/dbraw/zinc/54/76/50/554547650.db2.gz UQEMHTCYYCHGDE-OAHLLOKOSA-N 0 3 452.625 1.836 40 0 JDABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000013640085 555546687 /nfs/dbraw/zinc/54/66/87/555546687.db2.gz WAWUOFJTVKKBIH-NHCUHLMSSA-N 0 3 467.526 1.714 40 0 JDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000013640100 555546878 /nfs/dbraw/zinc/54/68/78/555546878.db2.gz KRAWUXYFWAIDER-OALUTQOASA-N 0 3 468.514 1.109 40 0 JDABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000013640093 555546971 /nfs/dbraw/zinc/54/69/71/555546971.db2.gz KRAWUXYFWAIDER-RTBURBONSA-N 0 3 468.514 1.109 40 0 JDABHN COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1C(=O)N1CCOCC1 ZINC000013671308 555562907 /nfs/dbraw/zinc/56/29/07/555562907.db2.gz FSSXBTDGUHPWCF-ROUUACIJSA-N 0 3 453.605 1.814 40 0 JDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000010385799 555703666 /nfs/dbraw/zinc/70/36/66/555703666.db2.gz SZSLMRYEVDZYSM-PMACEKPBSA-N 0 3 484.509 1.548 40 0 JDABHN COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1cccnc1 ZINC000022107299 555874313 /nfs/dbraw/zinc/87/43/13/555874313.db2.gz KIEMYFRSEBMHHB-UHFFFAOYSA-N 0 3 477.319 1.917 40 0 JDABHN COc1cc(CNCCSc2nnnn2C)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108211 555875328 /nfs/dbraw/zinc/87/53/28/555875328.db2.gz VDPCLSGLTXIVTB-UHFFFAOYSA-N 0 3 467.559 1.964 40 0 JDABHN COc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1 ZINC000022829479 555955421 /nfs/dbraw/zinc/95/54/21/555955421.db2.gz GNCYSBQDECGDAF-UHFFFAOYSA-N 0 3 460.600 1.644 40 0 JDABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)cc2)cc1 ZINC000022829633 555955697 /nfs/dbraw/zinc/95/56/97/555955697.db2.gz XRYYTIKVTZIZHA-UHFFFAOYSA-N 0 3 474.627 1.953 40 0 JDABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccccc2)cc1 ZINC000022829623 555955716 /nfs/dbraw/zinc/95/57/16/555955716.db2.gz VHMZFEJPDOVLTI-UHFFFAOYSA-N 0 3 460.600 1.644 40 0 JDABHN Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCN3CCN(C)CC3)Oc3ccccc32)cc1 ZINC000022829818 555955853 /nfs/dbraw/zinc/95/58/53/555955853.db2.gz KDPBTKLFSPZYTO-QHCPKHFHSA-N 0 3 472.611 1.705 40 0 JDABHN CN1CCN(CCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1 ZINC000022829592 555955970 /nfs/dbraw/zinc/95/59/70/555955970.db2.gz JWGLLKTVPDQRFJ-UHFFFAOYSA-N 0 3 470.945 1.879 40 0 JDABHN COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(O)cc3)N2C)cc1 ZINC000022922910 555975922 /nfs/dbraw/zinc/97/59/22/555975922.db2.gz QAPQGCLQXDLJCP-ZWSUVBHBSA-N 0 3 466.582 1.871 40 0 biogenic,in-vitro JDABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(F)cc2)cc1 ZINC000022934797 555987496 /nfs/dbraw/zinc/98/74/96/555987496.db2.gz UYJVKFGQOQPWRP-UHFFFAOYSA-N 0 3 478.590 1.783 40 0 JDABHN COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C2CCCCC2)CC1 ZINC000019593906 556355680 /nfs/dbraw/zinc/35/56/80/556355680.db2.gz YNGQHIKEHKVHDR-QHCPKHFHSA-N 0 3 495.584 1.929 40 0 JDABHN COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4cnn(C)c4)CC3)O2)c1 ZINC000096036634 569732250 /nfs/dbraw/zinc/73/22/50/569732250.db2.gz SBYMSFQMCSXSPG-OAQYLSRUSA-N 0 3 450.543 1.832 40 0 JDABHN CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)CC1 ZINC000038772424 569807685 /nfs/dbraw/zinc/80/76/85/569807685.db2.gz OZJYICLNSHUPFP-UHFFFAOYSA-N 0 3 457.040 1.636 40 0 JDABHN CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]2O)CC1 ZINC000257205836 570109588 /nfs/dbraw/zinc/10/95/88/570109588.db2.gz BAUOUPRFVMFFDV-WXFUMESZSA-N 0 3 458.603 1.289 40 0 JDABHN CN1CCC(Cc2ccccc2F)(C(=O)N2C[C@H](O)[C@@H](n3c(=O)[nH]c(=O)c4ccccc43)C2)CC1 ZINC000257239742 570120029 /nfs/dbraw/zinc/12/00/29/570120029.db2.gz HQPPVSSKXKKDEM-VXKWHMMOSA-N 0 3 480.540 1.940 40 0 JDABHN CN(C(=O)c1cccc(OCCN2CCCC2)c1)[C@@H]1CC[C@H](n2cnc3c2ncnc3N)[C@H]1O ZINC000257260365 570126425 /nfs/dbraw/zinc/12/64/25/570126425.db2.gz LCOAJXPWHNXVEL-DYXWJJEUSA-N 0 3 465.558 1.720 40 0 JDABHN CN1CCC(Cc2ccccc2)(C(=O)N2CC[C@@](C)(O)[C@H](n3cnc4c3ncnc4N)C2)CC1 ZINC000257286128 570134448 /nfs/dbraw/zinc/13/44/48/570134448.db2.gz PKKQANAGBRYHSQ-NTKDMRAZSA-N 0 3 463.586 1.888 40 0 JDABHN CC(=O)N[C@@H]1CO[C@@H]2CCCN(Cc3ccc(OCCN4CCOCC4)cc3)[C@@H]2C[C@@]1(C)O ZINC000257304983 570139825 /nfs/dbraw/zinc/13/98/25/570139825.db2.gz SNYKWYBWGCWASZ-ZGFBMJKBSA-N 0 3 461.603 1.407 40 0 JDABHN COc1cc(CN2C[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCC(C)CC1 ZINC000257308383 570140839 /nfs/dbraw/zinc/14/08/39/570140839.db2.gz TWNKEGOKEFURPS-ZEQRLZLVSA-N 0 3 474.646 1.515 40 0 JDABHN CNC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)C1 ZINC000257318935 570144286 /nfs/dbraw/zinc/14/42/86/570144286.db2.gz VPZSJOXQUVQRTA-VWLOTQADSA-N 0 3 450.587 1.552 40 0 JDABHN CN1CCN(c2cc(C(=O)N3CC[C@](O)(CN4CCN(c5ccccc5)CC4)C3)ccn2)CC1 ZINC000257324921 570145922 /nfs/dbraw/zinc/14/59/22/570145922.db2.gz WQTLBZFORPUKRK-SANMLTNESA-N 0 3 464.614 1.233 40 0 JDABHN CCn1c2ccc(NC(=O)CN3[C@H](C(N)=O)C[C@@H](N(C)C)[C@@H]3c3ccccc3)cc2oc1=O ZINC000257337974 570149838 /nfs/dbraw/zinc/14/98/38/570149838.db2.gz YVGOAXGKTKGUGJ-DXIQSLLYSA-N 0 3 451.527 1.784 40 0 JDABHN COc1cccc(-n2nccc2-c2nc(C(=O)NCCCN3CCN(C)CC3)c3cnccn32)c1 ZINC000306130913 570178222 /nfs/dbraw/zinc/17/82/22/570178222.db2.gz JSKJXVMALUCQOU-UHFFFAOYSA-N 0 3 474.569 1.958 40 0 JDABHN CN(C)CCNc1nc(NCCN2CCN(C)CC2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329014752 570181667 /nfs/dbraw/zinc/18/16/67/570181667.db2.gz MXLKEVUWWPXTCW-UHFFFAOYSA-N 0 3 467.540 1.519 40 0 JDABHN COc1ccc(CNC(=O)[C@H]2O[C@H](CCN3CCN(c4ccccn4)CC3)CC[C@@H]2O)cc1 ZINC000030879380 291461041 /nfs/dbraw/zinc/46/10/41/291461041.db2.gz IJWGQYVBLSOWRM-FIXSFTCYSA-N 0 3 454.571 1.827 40 0 biogenic,in-vitro JDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674902 195199743 /nfs/dbraw/zinc/19/97/43/195199743.db2.gz UPYNFRSIPVLWLR-ZWKOTPCHSA-N 0 3 462.503 1.271 40 0 JDABHN C[C@]12CN(Cc3ccccc3)C[C@H]1C(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccccc1C(=O)N2 ZINC000057773918 195359835 /nfs/dbraw/zinc/35/98/35/195359835.db2.gz WLEFVBNKBMDPSK-YRTUYQHASA-N 0 3 476.577 1.949 40 0 JDABHN COC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1ccc(C)cc1C ZINC000020518277 522891550 /nfs/dbraw/zinc/89/15/50/522891550.db2.gz BJWATKYBJVVBOB-NRFANRHFSA-N 0 3 472.567 1.564 40 0 JDABHN CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)CC1 ZINC000020049911 523896163 /nfs/dbraw/zinc/89/61/63/523896163.db2.gz IYKBQNYRWMWOPB-UHFFFAOYSA-N 0 3 475.030 1.775 40 0 JDABHN CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)CC1 ZINC000044884615 523897783 /nfs/dbraw/zinc/89/77/83/523897783.db2.gz PFCKPXVIQZNAPL-UHFFFAOYSA-N 0 3 457.040 1.636 40 0 JDABHN COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)cc1 ZINC000020503899 525064417 /nfs/dbraw/zinc/06/44/17/525064417.db2.gz HJNPCLHADJJTGU-FDFHNCONSA-N 0 3 485.654 1.901 40 0 biogenic,in-vitro JDABHN O=C(NCCN1CCCCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc4c(c3)OCO4)S[C@@H]21 ZINC000008636530 526308168 /nfs/dbraw/zinc/30/81/68/526308168.db2.gz AYAKGZKKBFXCHF-SBCNTATESA-N 0 3 462.572 1.011 40 0 biogenic,in-vitro JDABHN O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1 ZINC000008627145 527141959 /nfs/dbraw/zinc/14/19/59/527141959.db2.gz LMIDLHVFBOALFL-SGKWCMOWSA-N 0 3 477.964 1.797 40 0 biogenic,in-vitro JDABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000013640089 555546594 /nfs/dbraw/zinc/54/65/94/555546594.db2.gz WAWUOFJTVKKBIH-RTWAWAEBSA-N 0 3 467.526 1.714 40 0 JDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000013640087 555546634 /nfs/dbraw/zinc/54/66/34/555546634.db2.gz WAWUOFJTVKKBIH-LEWJYISDSA-N 0 3 467.526 1.714 40 0 JDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000013640095 555546913 /nfs/dbraw/zinc/54/69/13/555546913.db2.gz KRAWUXYFWAIDER-RBUKOAKNSA-N 0 3 468.514 1.109 40 0 JDABHN COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@H](C)C2)cc1C(=O)N1CCOCC1 ZINC000013671310 555562900 /nfs/dbraw/zinc/56/29/00/555562900.db2.gz FSSXBTDGUHPWCF-HDICACEKSA-N 0 3 453.605 1.814 40 0 JDABHN COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1C(=O)N1CCOCC1 ZINC000013671306 555562947 /nfs/dbraw/zinc/56/29/47/555562947.db2.gz FSSXBTDGUHPWCF-QZTJIDSGSA-N 0 3 453.605 1.814 40 0 JDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000010385794 555703603 /nfs/dbraw/zinc/70/36/03/555703603.db2.gz SZSLMRYEVDZYSM-VQTJNVASSA-N 0 3 484.509 1.548 40 0 JDABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000022753359 555953419 /nfs/dbraw/zinc/95/34/19/555953419.db2.gz DLHNEOCEQYFWET-DHIUTWEWSA-N 0 3 494.548 1.948 40 0 JDABHN CN1CCN(CCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1 ZINC000022829615 555955823 /nfs/dbraw/zinc/95/58/23/555955823.db2.gz OCHDGDFDXQIHQO-UHFFFAOYSA-N 0 3 470.945 1.879 40 0 JDABHN C[C@@H](C(=O)NCCCN1CCN(C)CC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000022829851 555956274 /nfs/dbraw/zinc/95/62/74/555956274.db2.gz ODDBOOLLWXKCHG-AWEZNQCLSA-N 0 3 451.420 1.902 40 0 JDABHN COc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000022933800 555986627 /nfs/dbraw/zinc/98/66/27/555986627.db2.gz XEVMOMWNOKTQJF-UHFFFAOYSA-N 0 3 474.627 1.953 40 0 JDABHN COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)cc1OC ZINC000022934590 555987064 /nfs/dbraw/zinc/98/70/64/555987064.db2.gz WZQCOOSNFOPLJW-UHFFFAOYSA-N 0 3 490.626 1.896 40 0 JDABHN COc1ccc(C)cc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1 ZINC000022935177 555987840 /nfs/dbraw/zinc/98/78/40/555987840.db2.gz PVXHPWTUSQZZLH-UHFFFAOYSA-N 0 3 474.627 1.953 40 0 JDABHN COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3c[nH]c4ccccc34)[C@@H]2O)CC1 ZINC000096533303 560052443 /nfs/dbraw/zinc/05/24/43/560052443.db2.gz OMVWJCQXNOWGSU-LFEPYJTBSA-N 0 3 464.566 1.942 40 0 biogenic,in-vitro JDABHN CC(=O)N1CCC(NC2(Cc3cc(CN4CCN(c5ccccc5)CC4)on3)COC2)CC1 ZINC000072321965 560076455 /nfs/dbraw/zinc/07/64/55/560076455.db2.gz QQUXFKCMMURJTI-UHFFFAOYSA-N 0 3 453.587 1.909 40 0 biogenic,in-vitro JDABHN COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(OC)cc3)N2C)CC1 ZINC000035442542 560079806 /nfs/dbraw/zinc/07/98/06/560079806.db2.gz NHUJKQQHPXUHSP-FJIJXJHWSA-N 0 3 486.613 1.260 40 0 biogenic,in-vitro JDABHN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN21)N1CCN(c2ccccc2)CC1 ZINC000035442277 560080112 /nfs/dbraw/zinc/08/01/12/560080112.db2.gz RVJSDDWQHYUGFJ-CAOCKLPOSA-N 0 3 461.610 1.847 40 0 biogenic,in-vitro JDABHN O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1ccccc1 ZINC000067870869 565117717 /nfs/dbraw/zinc/11/77/17/565117717.db2.gz JJRPHZZJTZZURO-PCCBWWKXSA-N 0 3 456.616 1.288 40 0 biogenic,in-vitro JDABHN COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4cnn(C)c4)CC3)O2)cc1 ZINC000096036687 569732276 /nfs/dbraw/zinc/73/22/76/569732276.db2.gz ICKSOODTOAUKKO-OAQYLSRUSA-N 0 3 450.543 1.832 40 0 JDABHN Cc1cn([C@H]2CCN(C(=O)C3(Cc4ccccc4F)CCN(C)CC3)CC[C@@H]2O)c(=O)[nH]c1=O ZINC000257210008 570111099 /nfs/dbraw/zinc/11/10/99/570111099.db2.gz BSTAMDCHGOEVGI-SFTDATJTSA-N 0 3 472.561 1.876 40 0 JDABHN CC(=O)NC1CCN(C[C@@]2(O)CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)C2)CC1 ZINC000257210657 570111329 /nfs/dbraw/zinc/11/13/29/570111329.db2.gz BVPKUZLVXQMPCB-SANMLTNESA-N 0 3 472.630 1.615 40 0 JDABHN CC(=O)N1CCN(C[C@]2(O)CCN(Cc3ccc(OCCn4nc(C)cc4C)cc3)C2)CC1 ZINC000257212961 570111892 /nfs/dbraw/zinc/11/18/92/570111892.db2.gz CFPQCECPLJVTJE-RUZDIDTESA-N 0 3 455.603 1.680 40 0 JDABHN CC(=O)N[C@]12CN(CC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257227365 570116305 /nfs/dbraw/zinc/11/63/05/570116305.db2.gz FOYLQJRDNJVWGH-FZBZCGEPSA-N 0 3 490.608 1.699 40 0 JDABHN Cc1cn([C@H]2CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)CC[C@@H]2O)c(=O)[nH]c1=O ZINC000257229121 570116813 /nfs/dbraw/zinc/11/68/13/570116813.db2.gz FWTBRIIWDXCHEK-SFTDATJTSA-N 0 3 456.543 1.570 40 0 JDABHN COc1ccc(NC(C)=O)cc1CNC(=O)CN1CC[C@@](O)(CN2CCC(F)(F)CC2)C1 ZINC000257244665 570121414 /nfs/dbraw/zinc/12/14/14/570121414.db2.gz IMHNQKYJFHUZGD-OAQYLSRUSA-N 0 3 454.518 1.438 40 0 JDABHN CN(C)CCOc1ccc(C(=O)N(C)[C@@H]2CCC[C@@H](n3cnc4c3ncnc4N)[C@@H]2O)cc1 ZINC000257249512 570123095 /nfs/dbraw/zinc/12/30/95/570123095.db2.gz JIRYQYMPGUGMQI-QWFCFKBJSA-N 0 3 453.547 1.576 40 0 JDABHN Cc1cn([C@H]2CCN(C(=O)C3(Cc4ccccc4)CCN(C)CC3)CC[C@@H]2O)c(=O)[nH]c1=O ZINC000257263564 570127508 /nfs/dbraw/zinc/12/75/08/570127508.db2.gz LQOPYMAPNMBYOX-SFTDATJTSA-N 0 3 454.571 1.736 40 0 JDABHN CN(C)CCOc1cccc(C(=O)N(C)[C@H]2CCCC[C@@H](n3cnc4c3ncnc4N)[C@@H]2O)c1 ZINC000257278708 570132354 /nfs/dbraw/zinc/13/23/54/570132354.db2.gz ODIBSPSKBMMXOT-QKNQBKEWSA-N 0 3 467.574 1.966 40 0 JDABHN CNC(=O)[C@@H]1CN(C(=O)c2cc(C)nc(C3(C)CCN(C)CC3)n2)CCN1Cc1ccccc1 ZINC000257280775 570132810 /nfs/dbraw/zinc/13/28/10/570132810.db2.gz OMKDASZMSNYYAX-QFIPXVFZSA-N 0 3 464.614 1.841 40 0 JDABHN CNC(=O)[C@H]1CN(C(=O)c2cc(C)nc(C3(C)CCN(C)CC3)n2)CCN1Cc1ccccc1 ZINC000257280774 570132880 /nfs/dbraw/zinc/13/28/80/570132880.db2.gz OMKDASZMSNYYAX-JOCHJYFZSA-N 0 3 464.614 1.841 40 0 JDABHN Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@@H]4CCCCN4)CC3)n2)n[nH]1 ZINC000257315543 570143202 /nfs/dbraw/zinc/14/32/02/570143202.db2.gz VBWWGLIQSHLTSV-FQEVSTJZSA-N 0 3 481.649 1.927 40 0 JDABHN CN1CCN(c2cc(C(=O)N3CC[C@@](O)(CN4CCN(c5ccccc5)CC4)C3)ccn2)CC1 ZINC000257324920 570145940 /nfs/dbraw/zinc/14/59/40/570145940.db2.gz WQTLBZFORPUKRK-AREMUKBSSA-N 0 3 464.614 1.233 40 0 JDABHN O=C(CN1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1)Nc1ccccc1N1CCOCC1 ZINC000257344771 570151816 /nfs/dbraw/zinc/15/18/16/570151816.db2.gz ZYPWQPCTMMXHDH-HHHXNRCGSA-N 0 3 479.625 1.721 40 0 JDABHN Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4ccccc4C(F)(F)F)[C@@H](O)[C@H]3O2)cn1 ZINC000225516884 291463759 /nfs/dbraw/zinc/46/37/59/291463759.db2.gz PLHFWPUNYVVPOI-MAWREPJSSA-N 0 3 468.476 1.521 40 0 biogenic,in-vitro JDABHN COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]23C=C[C@@]1(OC)[C@]1(C)Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316383 130059133 /nfs/dbraw/zinc/05/91/33/130059133.db2.gz NHEHAUZKRQWRCC-MARAXCKLSA-N 0 3 469.534 1.878 40 0 biogenic,in-vitro JDABHN CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCN3CCOCC3)cc2c1 ZINC000006196613 521283085 /nfs/dbraw/zinc/28/30/85/521283085.db2.gz WABGVMBZVNXPOW-UHFFFAOYSA-N 0 3 475.659 1.887 40 0 JDABHN CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN1CCOCC1 ZINC000006198573 521749669 /nfs/dbraw/zinc/74/96/69/521749669.db2.gz NQBABXQXHNZWTN-UHFFFAOYSA-N 0 3 475.615 1.217 40 0 JDABHN COC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C ZINC000020518268 522889925 /nfs/dbraw/zinc/88/99/25/522889925.db2.gz RGSMAVYCUKPOTO-OAQYLSRUSA-N 0 3 472.567 1.564 40 0 JDABHN COC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C ZINC000020518271 522890608 /nfs/dbraw/zinc/89/06/08/522890608.db2.gz RGSMAVYCUKPOTO-NRFANRHFSA-N 0 3 472.567 1.564 40 0 JDABHN COc1ccc2cc(CN(CCN(C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 ZINC000006198582 525626732 /nfs/dbraw/zinc/62/67/32/525626732.db2.gz FLYQYYLWIYMVAK-UHFFFAOYSA-N 0 3 461.632 1.497 40 0 JDABHN COc1ccc(OC)c(N(CC(=O)NCCN(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000013674741 555566004 /nfs/dbraw/zinc/56/60/04/555566004.db2.gz OZYQZBZNOZSKOA-UHFFFAOYSA-N 0 3 481.571 1.594 40 0 JDABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(OC)cc1 ZINC000022753369 555953345 /nfs/dbraw/zinc/95/33/45/555953345.db2.gz DLHNEOCEQYFWET-PKTZIBPZSA-N 0 3 494.548 1.948 40 0 JDABHN CN1CCN(CCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)CC1 ZINC000022829804 555955933 /nfs/dbraw/zinc/95/59/33/555955933.db2.gz NQFBQQZBMWJBGK-QFIPXVFZSA-N 0 3 458.584 1.397 40 0 JDABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccccc2OC)cc1 ZINC000022933849 555986637 /nfs/dbraw/zinc/98/66/37/555986637.db2.gz DOYJYMSLJULSKQ-UHFFFAOYSA-N 0 3 490.626 1.653 40 0 JDABHN COc1cccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000022933783 555986648 /nfs/dbraw/zinc/98/66/48/555986648.db2.gz KHSOUIVPBLVVON-UHFFFAOYSA-N 0 3 474.627 1.953 40 0 JDABHN Cc1cc(NC(=O)CCc2ccc(N3C(=[NH2+])NC(=N)NC3(C)C)cc2)ccc1S(=O)(=O)[O-] ZINC000016952806 556183818 /nfs/dbraw/zinc/18/38/18/556183818.db2.gz MXXVMXXYLWZDMO-UHFFFAOYSA-N 0 3 458.544 1.999 40 0 JDABHN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccccn3)CN21)N1CCN(c2ccccc2)CC1 ZINC000035442276 560080076 /nfs/dbraw/zinc/08/00/76/560080076.db2.gz JJMNAUIXISDFPT-QTJGBDASSA-N 0 3 462.598 1.242 40 0 biogenic,in-vitro JDABHN CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000096617493 569742809 /nfs/dbraw/zinc/74/28/09/569742809.db2.gz CXBGOBGJHGGWIE-YHGKRWFNSA-N 0 3 456.539 1.641 40 0 JDABHN O=C(c1ccc(OCCN2CCCCC2)cc1)N1CC[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)CC1 ZINC000257213337 570112074 /nfs/dbraw/zinc/11/20/74/570112074.db2.gz CHDBCWRWPHHNPQ-SFTDATJTSA-N 0 3 456.543 1.652 40 0 JDABHN CC(=O)N[C@]12CN(CC(=O)Nc3ccc4c(c3)oc(=O)n4C)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257230796 570117254 /nfs/dbraw/zinc/11/72/54/570117254.db2.gz GDYMPPRLZPVDEF-OLLUBJOZSA-N 0 3 477.565 1.954 40 0 JDABHN C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCC[NH3+])c3)CC2)OC[C@@H]1n1cc(Cl)c(=O)[n-]c1=O ZINC000257236899 570119226 /nfs/dbraw/zinc/11/92/26/570119226.db2.gz HEGMWXIORSHIFG-AVRDEDQJSA-N 0 3 492.960 1.327 40 0 JDABHN CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(OCCN3CCOCC3)cc2)[C@H]1c1ccccc1 ZINC000257260197 570126481 /nfs/dbraw/zinc/12/64/81/570126481.db2.gz LBSWLUQYELYOFT-SGNDLWITSA-N 0 3 466.582 1.769 40 0 JDABHN CNc1cc(N2CCC[C@](O)(CN(C)C(=O)COc3ccc(CN4CCCC4)cc3)C2)ncn1 ZINC000257260985 570126702 /nfs/dbraw/zinc/12/67/02/570126702.db2.gz LFIGXUICANNMBR-VWLOTQADSA-N 0 3 468.602 1.983 40 0 JDABHN CC(=O)N1CCN([C@H]2CCN(Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257282367 570133472 /nfs/dbraw/zinc/13/34/72/570133472.db2.gz OTLXWPQRJRGTSF-VXKWHMMOSA-N 0 3 460.619 1.338 40 0 JDABHN CNC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)C1 ZINC000257318934 570144067 /nfs/dbraw/zinc/14/40/67/570144067.db2.gz VPZSJOXQUVQRTA-RUZDIDTESA-N 0 3 450.587 1.552 40 0 JDABHN CN(C(=O)c1ccc(OCCN2CCCC2)cc1)[C@H]1CC[C@H](n2cnc3c2ncnc3N)[C@H]1O ZINC000257320721 570144602 /nfs/dbraw/zinc/14/46/02/570144602.db2.gz VYGKFERCWOONNW-ZJOUEHCJSA-N 0 3 465.558 1.720 40 0 JDABHN CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)N3CCN(c4ccncc4)CC3)c3ccccn32)C1 ZINC000306143544 570178732 /nfs/dbraw/zinc/17/87/32/570178732.db2.gz YFFKTYAEQSOTNF-GOSISDBHSA-N 0 3 468.583 1.831 40 0 JDABHN C[C@]12CN(Cc3ccccc3)C[C@H]1C(=O)N(CC(=O)NC[C@@H]1CCCO1)c1ccccc1C(=O)N2 ZINC000057773914 195359915 /nfs/dbraw/zinc/35/99/15/195359915.db2.gz WLEFVBNKBMDPSK-CLHVYKLBSA-N 0 3 476.577 1.949 40 0 JDABHN CN1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1 ZINC000020489920 523896572 /nfs/dbraw/zinc/89/65/72/523896572.db2.gz QGXWISSVYSHAJH-QFIPXVFZSA-N 0 3 450.649 1.415 40 0 JDABHN CN1[C@@H]2CCN(Cc3ccc(CO)o3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000035442436 524031282 /nfs/dbraw/zinc/03/12/82/524031282.db2.gz WFMVLEOILYPFCB-NZJKTDFXSA-N 0 3 495.624 1.274 40 0 biogenic,in-vitro JDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000013640091 555546604 /nfs/dbraw/zinc/54/66/04/555546604.db2.gz WAWUOFJTVKKBIH-SFTDATJTSA-N 0 3 467.526 1.714 40 0 JDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000022753365 555953453 /nfs/dbraw/zinc/95/34/53/555953453.db2.gz DLHNEOCEQYFWET-XZOQPEGZSA-N 0 3 494.548 1.948 40 0 JDABHN COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccs3)N2C)CC1 ZINC000022923532 555976179 /nfs/dbraw/zinc/97/61/79/555976179.db2.gz LFFVPMAXGLFJGF-DSKINZAPSA-N 0 3 462.616 1.313 40 0 biogenic,in-vitro JDABHN COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)c(OC)c1 ZINC000022935020 555987816 /nfs/dbraw/zinc/98/78/16/555987816.db2.gz DZJHCAHTCZGPGV-UHFFFAOYSA-N 0 3 490.626 1.653 40 0 JDABHN CN1CCN(CCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1 ZINC000022935183 555988209 /nfs/dbraw/zinc/98/82/09/555988209.db2.gz BZURNFFRQNPGOI-UHFFFAOYSA-N 0 3 499.681 1.560 40 0 JDABHN CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000013111065 556312104 /nfs/dbraw/zinc/31/21/04/556312104.db2.gz OFABGOUYXWMBSP-WBKMXMRLSA-N 0 3 462.591 1.384 40 0 JDABHN COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C2CCCCC2)CC1 ZINC000019593908 556355785 /nfs/dbraw/zinc/35/57/85/556355785.db2.gz YNGQHIKEHKVHDR-HSZRJFAPSA-N 0 3 495.584 1.929 40 0 JDABHN CNCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N2CCN(c3ccccc3OC)CC2)nn1 ZINC000008254091 560207993 /nfs/dbraw/zinc/20/79/93/560207993.db2.gz LCFNXNIINFIYLK-TYPHKJRUSA-N 0 3 453.591 1.065 40 0 biogenic,in-vitro JDABHN COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)cc1 ZINC000067870870 565117692 /nfs/dbraw/zinc/11/76/92/565117692.db2.gz NXCRTYARALIGRE-PCCBWWKXSA-N 0 3 486.642 1.296 40 0 biogenic,in-vitro JDABHN COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4cnn(C)c4)CC3)O2)c1 ZINC000096036635 569732283 /nfs/dbraw/zinc/73/22/83/569732283.db2.gz SBYMSFQMCSXSPG-NRFANRHFSA-N 0 3 450.543 1.832 40 0 JDABHN COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCc3ccccc3C2)cc1OC ZINC000223999408 569929964 /nfs/dbraw/zinc/92/99/64/569929964.db2.gz IKRSLQVQHHJTIF-UHFFFAOYSA-N 0 3 461.584 1.889 40 0 JDABHN CC(=O)N1CCN(C[C@@]2(O)CCN(Cc3ccc(OCCn4nc(C)cc4C)cc3)C2)CC1 ZINC000257212962 570112030 /nfs/dbraw/zinc/11/20/30/570112030.db2.gz CFPQCECPLJVTJE-VWLOTQADSA-N 0 3 455.603 1.680 40 0 JDABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1ccc3c(c1)oc(=O)n3C)C2 ZINC000257227621 570116309 /nfs/dbraw/zinc/11/63/09/570116309.db2.gz FQEFNZWJJRZISW-ZOSUSCCZSA-N 0 3 477.565 1.954 40 0 JDABHN CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CNS(C)(=O)=O)CC1 ZINC000257244794 570121436 /nfs/dbraw/zinc/12/14/36/570121436.db2.gz IMTSEGAEMXBSOW-WKDRNLAYSA-N 0 3 485.622 1.498 40 0 JDABHN O=C(COc1ccc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1)N1CCOCC1 ZINC000257249304 570123020 /nfs/dbraw/zinc/12/30/20/570123020.db2.gz JHPIQXFZLFORAT-NDEPHWFRSA-N 0 3 494.636 1.683 40 0 JDABHN CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)c2cccc(OCCN3CCOCC3)c2)[C@H]1c1ccccc1 ZINC000257279240 570132427 /nfs/dbraw/zinc/13/24/27/570132427.db2.gz OFRSPPAKPKQCBW-SGNDLWITSA-N 0 3 466.582 1.769 40 0 JDABHN CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)c2cccc(NC(=O)CN3CCOCC3)c2)[C@H]1c1ccccc1 ZINC000257290892 570135825 /nfs/dbraw/zinc/13/58/25/570135825.db2.gz QETDPEHUEDNHCI-GPXNEJASSA-N 0 3 479.581 1.329 40 0 JDABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1ccnc(N3CCOCC3)c1)C2 ZINC000257306778 570140372 /nfs/dbraw/zinc/14/03/72/570140372.db2.gz SVVGZQGZYRBDNT-NOOIUNMQSA-N 0 3 463.582 1.942 40 0 JDABHN C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCC[NH3+])c3)CC2)OC[C@@H]1n1cc(F)c(=O)[n-]c1=O ZINC000257319397 570144187 /nfs/dbraw/zinc/14/41/87/570144187.db2.gz VSGIAIZUXFLJRO-CVDCTZTESA-N 0 3 490.532 1.203 40 0 JDABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)CC2)CC1 ZINC000257321852 570144934 /nfs/dbraw/zinc/14/49/34/570144934.db2.gz WDNOUWZMQLPHDD-PMACEKPBSA-N 0 3 458.534 1.567 40 0 JDABHN Cc1cn([C@H]2CCN(C(=O)COc3ccc(CN4CCCC4)cc3)CC[C@@H]2O)c(=O)[nH]c1=O ZINC000257337532 570149679 /nfs/dbraw/zinc/14/96/79/570149679.db2.gz YTEJNCHNKCBREM-SFTDATJTSA-N 0 3 456.543 1.457 40 0 JDABHN CN(C)CCNc1nc(NCCN2CCOCC2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328985683 570180628 /nfs/dbraw/zinc/18/06/28/570180628.db2.gz HUFDMMXHVIYDGK-UHFFFAOYSA-N 0 3 454.497 1.604 40 0 JDABHN Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@@H](O)[C@H]2O1 ZINC000225519862 291463715 /nfs/dbraw/zinc/46/37/15/291463715.db2.gz VOFFUHCODODBOA-UULNXAQQSA-N 0 3 468.476 1.521 40 0 biogenic,in-vitro JDABHN Cc1ccc2c(c1)C(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)CC1(CCN(C)CC1)O2 ZINC000057773321 195359542 /nfs/dbraw/zinc/35/95/42/195359542.db2.gz FGRFTXREKFFTOT-UHFFFAOYSA-N 0 3 480.565 1.872 40 0 JDABHN CCOC(=O)CNC(=O)[C@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316345 130059164 /nfs/dbraw/zinc/05/91/64/130059164.db2.gz BZFQPXQZBYDBBG-PRTBFLKWSA-N 0 3 468.550 1.595 40 0 biogenic,in-vitro JDABHN CCC[C@@H](C(=O)NC1CCCC1)N(CCN(CC)CC)C(=O)c1snc(C(N)=O)c1N ZINC000006501018 554547266 /nfs/dbraw/zinc/54/72/66/554547266.db2.gz UQEMHTCYYCHGDE-HNNXBMFYSA-N 0 3 452.625 1.836 40 0 JDABHN CC[C@@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000006631989 554557318 /nfs/dbraw/zinc/55/73/18/554557318.db2.gz OFABGOUYXWMBSP-RBAQFSTRSA-N 0 3 462.591 1.384 40 0 JDABHN CC[C@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000006821398 554558282 /nfs/dbraw/zinc/55/82/82/554558282.db2.gz OFABGOUYXWMBSP-KRQVXIAISA-N 0 3 462.591 1.384 40 0 JDABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000013640098 555546952 /nfs/dbraw/zinc/54/69/52/555546952.db2.gz KRAWUXYFWAIDER-MOPGFXCFSA-N 0 3 468.514 1.109 40 0 JDABHN CCOc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCC(N)=O ZINC000022109263 555876287 /nfs/dbraw/zinc/87/62/87/555876287.db2.gz YMCCLMDDSXYLKP-UHFFFAOYSA-N 0 3 459.370 1.507 40 0 JDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(OC)cc1 ZINC000022753375 555953438 /nfs/dbraw/zinc/95/34/38/555953438.db2.gz DLHNEOCEQYFWET-GOTSBHOMSA-N 0 3 494.548 1.948 40 0 JDABHN COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCCN1CCN(C)CC1 ZINC000022829937 555956135 /nfs/dbraw/zinc/95/61/35/555956135.db2.gz RKBRIDFAWGPAFL-UHFFFAOYSA-N 0 3 452.621 1.483 40 0 JDABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccccc2)cc1OC ZINC000022934711 555987374 /nfs/dbraw/zinc/98/73/74/555987374.db2.gz RRKRZTRQTCGRHY-UHFFFAOYSA-N 0 3 490.626 1.653 40 0 JDABHN COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4ccc(OC)cc4)CN32)cc1 ZINC000022936777 555989752 /nfs/dbraw/zinc/98/97/52/555989752.db2.gz UBOZSOMXHRSTHH-IMSXRSKXSA-N 0 3 466.582 1.831 40 0 biogenic,in-vitro JDABHN O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1cccs1 ZINC000067870867 560050466 /nfs/dbraw/zinc/05/04/66/560050466.db2.gz CDVLIMVJSORIPU-GBESFXJTSA-N 0 3 462.645 1.349 40 0 biogenic,in-vitro JDABHN O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1 ZINC000067870871 560050469 /nfs/dbraw/zinc/05/04/69/560050469.db2.gz PYURMBDQBMCHGW-IRFCIJBXSA-N 0 3 491.061 1.941 40 0 biogenic,in-vitro JDABHN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3)CN21)N1CCN(c2ccccc2)CC1 ZINC000035442280 560080045 /nfs/dbraw/zinc/08/00/45/560080045.db2.gz GOWWGFIPORUQSW-CAOCKLPOSA-N 0 3 479.600 1.986 40 0 biogenic,in-vitro JDABHN CC[C@@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC000084397746 569709145 /nfs/dbraw/zinc/70/91/45/569709145.db2.gz CXBGOBGJHGGWIE-LAVVCGCLSA-N 0 3 456.539 1.641 40 0 JDABHN CN(C)CCNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000101479660 569799120 /nfs/dbraw/zinc/79/91/20/569799120.db2.gz MOMOBHQWXPKAJH-IYBDPMFKSA-N 0 3 459.012 1.219 40 0 JDABHN C[NH+](C)CCOc1ccc(NC(=O)C2([N-]S(=O)(=O)Cc3ccc(F)cc3F)CC2)cn1 ZINC000225928391 570028058 /nfs/dbraw/zinc/02/80/58/570028058.db2.gz VICWARJSBZKCKU-UHFFFAOYSA-N 0 3 454.499 1.891 40 0 JDABHN CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000248266004 570077292 /nfs/dbraw/zinc/07/72/92/570077292.db2.gz OFABGOUYXWMBSP-ROPHOZQPSA-N 0 3 462.591 1.384 40 0 JDABHN COc1ccc(NC(C)=O)cc1CNC(=O)CN1CC[C@](O)(CN2CCC(F)(F)CC2)C1 ZINC000257244664 570121491 /nfs/dbraw/zinc/12/14/91/570121491.db2.gz IMHNQKYJFHUZGD-NRFANRHFSA-N 0 3 454.518 1.438 40 0 JDABHN CC(=O)NC1CCN(C[C@@]2(O)CCN(Cc3ccc(OCCN4CCCC4=O)cc3)C2)CC1 ZINC000257256623 570125304 /nfs/dbraw/zinc/12/53/04/570125304.db2.gz KMGHXCGYJQIPMC-VWLOTQADSA-N 0 3 458.603 1.225 40 0 JDABHN CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(N4CCN(C)CC4)cc3)C2)ncn1 ZINC000257264046 570127616 /nfs/dbraw/zinc/12/76/16/570127616.db2.gz LSRMCOFCOWKNFG-DEOSSOPVSA-N 0 3 453.591 1.374 40 0 JDABHN CC(=O)NCCCC[C@H](N)C(=O)N(C)CC1(O)CCN(c2ccnc3ccc(C)nc32)CC1 ZINC000257273796 570130749 /nfs/dbraw/zinc/13/07/49/570130749.db2.gz NIFVBLPQELYZAE-IBGZPJMESA-N 0 3 456.591 1.362 40 0 JDABHN O=C(c1cccc(OCCN2CCCC2)c1)N1C[C@H](O)[C@@H](n2c(=O)[nH]c(=O)c3ccccc32)C1 ZINC000257283014 570133595 /nfs/dbraw/zinc/13/35/95/570133595.db2.gz OWJOEQSICJDREN-VXKWHMMOSA-N 0 3 464.522 1.635 40 0 JDABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)CC2)CC1 ZINC000257293000 570136436 /nfs/dbraw/zinc/13/64/36/570136436.db2.gz QNTOIFIWCAHMQZ-PMACEKPBSA-N 0 3 458.534 1.567 40 0 JDABHN CN1CCN(c2ccc(NC(=O)CN3CCN(Cc4ccccc4)C[C@@H]3C(N)=O)cc2)CC1 ZINC000257311222 570141852 /nfs/dbraw/zinc/14/18/52/570141852.db2.gz UIMCBLZAVPGUGD-HSZRJFAPSA-N 0 3 450.587 1.049 40 0 JDABHN CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1cc(C)nc(C2(C)CCN(C)CC2)n1 ZINC000257328282 570146953 /nfs/dbraw/zinc/14/69/53/570146953.db2.gz XEZLDIFMGUFSTB-QFIPXVFZSA-N 0 3 464.614 1.841 40 0 JDABHN O[C@H]1CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@@H]1N1CCN(c2ccccc2)CC1 ZINC000257331403 570148014 /nfs/dbraw/zinc/14/80/14/570148014.db2.gz XSRUUSMFLPORET-SVBPBHIXSA-N 0 3 466.626 1.765 40 0 JDABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000020674908 195199702 /nfs/dbraw/zinc/19/97/02/195199702.db2.gz UPYNFRSIPVLWLR-ROUUACIJSA-N 0 3 462.503 1.271 40 0 JDABHN COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]23C=C[C@@]1(OC)[C@@]1(C)Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000096316384 130059193 /nfs/dbraw/zinc/05/91/93/130059193.db2.gz NHEHAUZKRQWRCC-VUHOAOMRSA-N 0 3 469.534 1.878 40 0 biogenic,in-vitro JDABHN CN1CCN(CCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 ZINC000022934866 523897073 /nfs/dbraw/zinc/89/70/73/523897073.db2.gz CEIIQZKGMKMXDK-UHFFFAOYSA-N 0 3 460.600 1.999 40 0 JDABHN COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(CN(C)C)nn2)CC1 ZINC000008254042 554564575 /nfs/dbraw/zinc/56/45/75/554564575.db2.gz PUIGULDXDFGYKI-FCEUIQTBSA-N 0 3 467.618 1.408 40 0 biogenic,in-vitro JDABHN CCOc1ccc(N(CC(=O)NCCN(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000010111595 555622812 /nfs/dbraw/zinc/62/28/12/555622812.db2.gz VEWAFPGDADSCIG-UHFFFAOYSA-N 0 3 465.572 1.976 40 0 JDABHN COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108229 555875251 /nfs/dbraw/zinc/87/52/51/555875251.db2.gz HNPPBBNZWYLKLI-UHFFFAOYSA-N 0 3 479.501 1.043 40 0 JDABHN CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccc(OC(F)(F)F)c3)N2C)CC1 ZINC000022923482 555976111 /nfs/dbraw/zinc/97/61/11/555976111.db2.gz JRBSUMLAMQAOPD-DWLFOUALSA-N 0 3 497.562 1.513 40 0 biogenic,in-vitro JDABHN COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022934650 555986919 /nfs/dbraw/zinc/98/69/19/555986919.db2.gz DPZPBKRNIGPHCX-UHFFFAOYSA-N 0 3 474.627 1.953 40 0 JDABHN COc1ccc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccc(F)cc4)N3C2)cc1 ZINC000022936759 555989895 /nfs/dbraw/zinc/98/98/95/555989895.db2.gz XSXGZAXRCSAXGO-XJUOHMSHSA-N 0 3 454.546 1.962 40 0 biogenic,in-vitro JDABHN COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4)CN32)cc1 ZINC000035442270 560080103 /nfs/dbraw/zinc/08/01/03/560080103.db2.gz GLLNNGRDHVIGFK-XJUOHMSHSA-N 0 3 454.546 1.962 40 0 biogenic,in-vitro JDABHN CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000057296865 569596109 /nfs/dbraw/zinc/59/61/09/569596109.db2.gz CXBGOBGJHGGWIE-NKWXPJCESA-N 0 3 456.539 1.641 40 0 JDABHN CC[C@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O ZINC000248266007 570077303 /nfs/dbraw/zinc/07/73/03/570077303.db2.gz OFABGOUYXWMBSP-SFFNPBHPSA-N 0 3 462.591 1.384 40 0 JDABHN O=S1(=O)NC[C@H](O)CN(CC2CCCCC2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000253401176 570096597 /nfs/dbraw/zinc/09/65/97/570096597.db2.gz MOKLDNNUGGVTLB-GJPOJAMWSA-N 0 3 468.616 1.103 40 0 JDABHN CN1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 ZINC000253401980 570096706 /nfs/dbraw/zinc/09/67/06/570096706.db2.gz NUVICKZXETWTCV-FUDKSRODSA-N 0 3 468.598 1.520 40 0 JDABHN CC(=O)N[C@H]1CC2(CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)CC2)OC[C@]1(C)O ZINC000257202288 570108467 /nfs/dbraw/zinc/10/84/67/570108467.db2.gz ALEALSGJBGSMQW-UPVQGACJSA-N 0 3 459.587 1.812 40 0 JDABHN CN(C)CCOc1ccc(C(=O)N[C@@H]2CCCC[C@H](n3cnc4c3ncnc4N)[C@H]2O)cc1 ZINC000257223499 570115161 /nfs/dbraw/zinc/11/51/61/570115161.db2.gz DXPQJRMXTVDPKH-HBFSDRIKSA-N 0 3 453.547 1.624 40 0 JDABHN O=C(COc1ccc(CN2CC[C@](O)(CN3CCC(F)(F)CC3)C2)cc1)N1CCOCC1 ZINC000257251256 570123563 /nfs/dbraw/zinc/12/35/63/570123563.db2.gz JPZZOBAEROHYEQ-QFIPXVFZSA-N 0 3 453.530 1.592 40 0 JDABHN CC(=O)NC1CCN(C[C@]2(O)CCN(Cc3ccc(OCCN4CCCC4=O)cc3)C2)CC1 ZINC000257256622 570125186 /nfs/dbraw/zinc/12/51/86/570125186.db2.gz KMGHXCGYJQIPMC-RUZDIDTESA-N 0 3 458.603 1.225 40 0 JDABHN COc1cc(CN[C@@H]2C[C@@H](O)CN(C(=O)OC(C)(C)C)C[C@H]2O)ccc1OCCN1CCOCC1 ZINC000257272280 570130364 /nfs/dbraw/zinc/13/03/64/570130364.db2.gz NBTVIBRNOWKCGX-NJDAHSKKSA-N 0 3 495.617 1.227 40 0 JDABHN CN1C(=O)CO[C@H]2CCN(Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]21 ZINC000257287035 570134742 /nfs/dbraw/zinc/13/47/42/570134742.db2.gz POFFQNLCWHUJFF-GMAHTHKFSA-N 0 3 453.539 1.951 40 0 JDABHN CN1CCN(c2ccc(NC(=O)CN3CCN(Cc4ccccc4)C[C@H]3C(N)=O)cc2)CC1 ZINC000257311223 570141914 /nfs/dbraw/zinc/14/19/14/570141914.db2.gz UIMCBLZAVPGUGD-QHCPKHFHSA-N 0 3 450.587 1.049 40 0 JDABHN CN1CCN([C@H]2CCN(Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257313430 570142585 /nfs/dbraw/zinc/14/25/85/570142585.db2.gz USIRMJRDBWHNJI-DQEYMECFSA-N 0 3 482.625 1.702 40 0 JDABHN Cc1cn([C@H]2CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)C[C@]2(C)O)c(=O)[nH]c1=O ZINC000257318213 570143928 /nfs/dbraw/zinc/14/39/28/570143928.db2.gz VMZXADGZKNUYPA-RDPSFJRHSA-N 0 3 456.543 1.570 40 0 JDABHN C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC[NH3+])cc3)CC2)OC[C@@H]1n1cc(Cl)c(=O)[n-]c1=O ZINC000257324754 570145834 /nfs/dbraw/zinc/14/58/34/570145834.db2.gz WQANFLXUNVSPJN-AVRDEDQJSA-N 0 3 492.960 1.327 40 0 JDABHN CC(=O)N1CCN([C@@H]2CCC[C@@H](N(C)Cc3ccc(C(C)(C)C)cc3OCC(N)=O)[C@H]2O)CC1 ZINC000257329731 570147370 /nfs/dbraw/zinc/14/73/70/570147370.db2.gz XLGRTEFBJLUOEI-TZBSWOFLSA-N 0 3 474.646 1.726 40 0 JDABHN 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