smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34[C@H]1[C@H](C[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@@H]2OC ZINC000001088382 551607049 /nfs/dbraw/zinc/60/70/49/551607049.db2.gz NWBWCXBPKTTZNQ-TVRPCXOWSA-N 0 3 584.710 2.222 40 0 KEABHN CN(C)CCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C ZINC000004222439 291740685 /nfs/dbraw/zinc/74/06/85/291740685.db2.gz RCGZOHQNWPUGBD-GWKZUWMJSA-N 0 3 504.653 2.472 40 0 biogenic,in-vitro KEABHN CCN(CC)CCNS(=O)(=O)c1ccc(CNCc2ccc(S(=O)(=O)NCCN(CC)CC)cc2)cc1 ZINC000004416994 552459800 /nfs/dbraw/zinc/45/98/00/552459800.db2.gz ZTARVNMQAOTYRE-UHFFFAOYSA-N 0 3 553.795 2.217 40 0 KEABHN CC(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1)C(C)C)C(C)C)N(C)C ZINC000006001852 552517836 /nfs/dbraw/zinc/51/78/36/552517836.db2.gz XSAKVDNHFRWJKS-RLXMVLCYSA-N 0 3 640.870 2.495 40 0 KEABHN CC(C)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C)C(=O)N(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1)C(C)C ZINC000006001855 552517850 /nfs/dbraw/zinc/51/78/50/552517850.db2.gz XSAKVDNHFRWJKS-WYQCABFXSA-N 0 3 640.870 2.495 40 0 KEABHN CC(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1)C(C)C)C(C)C)N(C)C ZINC000006001856 552517818 /nfs/dbraw/zinc/51/78/18/552517818.db2.gz XSAKVDNHFRWJKS-CMPUJJQDSA-N 0 3 640.870 2.495 40 0 KEABHN CC(C)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C)C(=O)N(C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1)C(C)C ZINC000006001858 552517862 /nfs/dbraw/zinc/51/78/62/552517862.db2.gz XSAKVDNHFRWJKS-XZTOTZIXSA-N 0 3 640.870 2.495 40 0 KEABHN CC[C@@H](C(=O)NC1CCCC1)N(CCN(CC)CC)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1 ZINC000006631712 552971584 /nfs/dbraw/zinc/97/15/84/552971584.db2.gz VQEKKLHGZKHTPA-NRFANRHFSA-N 0 3 515.659 2.365 40 0 KEABHN CC[C@H](C(=O)NC1CCCC1)N(CCN(CC)CC)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1 ZINC000006820962 552972465 /nfs/dbraw/zinc/97/24/65/552972465.db2.gz VQEKKLHGZKHTPA-OAQYLSRUSA-N 0 3 515.659 2.365 40 0 KEABHN Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC[C@@H]3CCCO3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000012706000 553416059 /nfs/dbraw/zinc/41/60/59/553416059.db2.gz WHKDBHKKONBIMA-QHCPKHFHSA-N 0 3 521.622 2.030 40 0 KEABHN Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC[C@H]3CCCO3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000012706010 553416053 /nfs/dbraw/zinc/41/60/53/553416053.db2.gz WHKDBHKKONBIMA-HSZRJFAPSA-N 0 3 521.622 2.030 40 0 KEABHN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000020080852 553679718 /nfs/dbraw/zinc/67/97/18/553679718.db2.gz KNZGKSKDOAKUAP-NBGIEHNGSA-N 0 3 521.622 2.462 40 0 KEABHN O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000020080855 553679553 /nfs/dbraw/zinc/67/95/53/553679553.db2.gz KNZGKSKDOAKUAP-CPJSRVTESA-N 0 3 521.622 2.462 40 0 KEABHN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000020080856 553679679 /nfs/dbraw/zinc/67/96/79/553679679.db2.gz KNZGKSKDOAKUAP-CJFMBICVSA-N 0 3 521.622 2.462 40 0 KEABHN O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCN(C2CCCCC2)CC1)OCO3 ZINC000020080859 553679712 /nfs/dbraw/zinc/67/97/12/553679712.db2.gz KNZGKSKDOAKUAP-NLFFAJNJSA-N 0 3 521.622 2.462 40 0 KEABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCCN3CCOCC3)cc2c1 ZINC000020081900 553680944 /nfs/dbraw/zinc/68/09/44/553680944.db2.gz RUTCLRMKVCTVEL-UHFFFAOYSA-N 0 3 501.697 2.421 40 0 KEABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674875 553686688 /nfs/dbraw/zinc/68/66/88/553686688.db2.gz ANIKGQGDZAUMTM-DNQXCXABSA-N 0 3 524.574 2.044 40 0 KEABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674878 553686666 /nfs/dbraw/zinc/68/66/66/553686666.db2.gz ANIKGQGDZAUMTM-BJKOFHAPSA-N 0 3 524.574 2.044 40 0 KEABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000020674881 553686680 /nfs/dbraw/zinc/68/66/80/553686680.db2.gz ANIKGQGDZAUMTM-RPWUZVMVSA-N 0 3 524.574 2.044 40 0 KEABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000020674884 553686711 /nfs/dbraw/zinc/68/67/11/553686711.db2.gz ANIKGQGDZAUMTM-ZEQRLZLVSA-N 0 3 524.574 2.044 40 0 KEABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020674972 553687085 /nfs/dbraw/zinc/68/70/85/553687085.db2.gz KHFDURLZQBPPSJ-FGZHOGPDSA-N 0 3 514.554 2.380 40 0 KEABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020674975 553687035 /nfs/dbraw/zinc/68/70/35/553687035.db2.gz KHFDURLZQBPPSJ-FCHUYYIVSA-N 0 3 514.554 2.380 40 0 KEABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020674979 553687141 /nfs/dbraw/zinc/68/71/41/553687141.db2.gz KHFDURLZQBPPSJ-YADHBBJMSA-N 0 3 514.554 2.380 40 0 KEABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020674982 553687058 /nfs/dbraw/zinc/68/70/58/553687058.db2.gz KHFDURLZQBPPSJ-VXKWHMMOSA-N 0 3 514.554 2.380 40 0 KEABHN CN1CCN(CCCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000022829439 553754520 /nfs/dbraw/zinc/75/45/20/553754520.db2.gz MOIKYAYDBGLLTR-UHFFFAOYSA-N 0 3 509.470 2.398 40 0 KEABHN CCOc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000022829675 553754509 /nfs/dbraw/zinc/75/45/09/553754509.db2.gz IZPAKTYHTVJHRH-UHFFFAOYSA-N 0 3 534.679 2.052 40 0 KEABHN COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3nc4ccccc4n3C)N2C)cc1 ZINC000022920932 553767153 /nfs/dbraw/zinc/76/71/53/553767153.db2.gz CSDPVMMIVOBJIZ-VLUSQRCCSA-N 0 3 504.635 2.052 40 0 biogenic,in-vitro KEABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(Cl)cc2)cc1OC ZINC000022934757 553767859 /nfs/dbraw/zinc/76/78/59/553767859.db2.gz VIUNOEWGTZLFAG-UHFFFAOYSA-N 0 3 525.071 2.306 40 0 KEABHN CN1CCN(CCCNC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000022935046 553768185 /nfs/dbraw/zinc/76/81/85/553768185.db2.gz TYFSIAJNXNAGCH-UHFFFAOYSA-N 0 3 509.470 2.398 40 0 KEABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cc(C)cc(C)c2)cc1OC ZINC000022935150 553768150 /nfs/dbraw/zinc/76/81/50/553768150.db2.gz KUEOWECYHOAHCT-UHFFFAOYSA-N 0 3 518.680 2.270 40 0 KEABHN COc1ccccc1N1CCN(C(=O)[C@H]2O[C@H](CCN3CCN(c4ccccc4)CC3)CC[C@@H]2O)CC1 ZINC000030879085 553860889 /nfs/dbraw/zinc/86/08/89/553860889.db2.gz VEZGRJNPKBMKBU-MPYJOUPCSA-N 0 3 508.663 2.465 40 0 biogenic,in-vitro KEABHN O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2 ZINC000067870929 1066426070 /nfs/dbraw/zinc/42/60/70/1066426070.db2.gz VZMFSDKRMWHGRF-AJSBUHFISA-N 0 3 534.613 2.042 40 0 biogenic,in-vitro KEABHN COc1ccc(NC(=O)N(C(=O)Nc2ccc(OC)cc2)[C@@H]2[C@H]3CO[C@H](O3)[C@H](N(C)CCN(C)C)[C@H]2O)cc1 ZINC000067879374 291746395 /nfs/dbraw/zinc/74/63/95/291746395.db2.gz GREWKWJMNUPOMH-UUFXTFJOSA-N 0 3 543.621 2.116 40 0 biogenic,in-vitro KEABHN COc1cccc(NC(=O)N(C(=O)Nc2cccc(OC)c2)[C@@H]2[C@H]3CO[C@H](O3)[C@H](N(C)CCN(C)C)[C@H]2O)c1 ZINC000067879382 291747048 /nfs/dbraw/zinc/74/70/48/291747048.db2.gz WGMJESWKZXWVLU-UUFXTFJOSA-N 0 3 543.621 2.116 40 0 biogenic,in-vitro KEABHN COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(OC(F)(F)F)cc3)[C@@H]2O)CC1 ZINC000067879460 291747291 /nfs/dbraw/zinc/74/72/91/291747291.db2.gz SVXUXZDTZVKZOO-ZSXJVMONSA-N 0 3 509.525 2.359 40 0 biogenic,in-vitro KEABHN CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc2ccccc2c1 ZINC000071788438 553639324 /nfs/dbraw/zinc/63/93/24/553639324.db2.gz DNGXFKWNQIFQKU-SDHOMARFSA-N 0 3 530.633 2.053 40 0 KEABHN CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2ccccc2c1 ZINC000071788438 553639321 /nfs/dbraw/zinc/63/93/21/553639321.db2.gz DNGXFKWNQIFQKU-SDHOMARFSA-N 0 3 530.633 2.053 40 0 KEABHN CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc2ccccc2c1 ZINC000071788438 553639319 /nfs/dbraw/zinc/63/93/19/553639319.db2.gz DNGXFKWNQIFQKU-SDHOMARFSA-N 0 3 530.633 2.053 40 0 KEABHN COc1ccccc1N1CCN(CC[C@@H]2CC[C@H](O)[C@@H](C(=O)N3CCN(c4ccccc4)CC3)O2)CC1 ZINC000096295998 291747075 /nfs/dbraw/zinc/74/70/75/291747075.db2.gz FRYODRYPHRKDPS-MPYJOUPCSA-N 0 3 508.663 2.465 40 0 biogenic,in-vitro KEABHN CC(C)(C)OC(=O)N[C@@H]1CNCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000100107000 554220783 /nfs/dbraw/zinc/22/07/83/554220783.db2.gz VYHZFERHANNWDC-WXGGYGAESA-N 0 3 538.689 2.127 40 0 KEABHN Cc1ccnc(N2CCN(C[C@@H](O)COc3ccc(OC[C@@H](O)CN4CCN(c5cc(C)ccn5)CC4)cc3)CC2)c1 ZINC000101325738 554728975 /nfs/dbraw/zinc/72/89/75/554728975.db2.gz DZCRYCKXHRGKCQ-HNRBIFIRSA-N 0 3 576.742 2.217 40 0 KEABHN COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cc(Cl)ccc2OC)cc1OC ZINC000113629843 571441756 /nfs/dbraw/zinc/44/17/56/571441756.db2.gz HTZMKCBNJPBCTF-UHFFFAOYSA-N 0 3 555.097 2.315 40 0 KEABHN CN1CCN(CCCNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000113631791 571441883 /nfs/dbraw/zinc/44/18/83/571441883.db2.gz HGAWOSYQGRPFRJ-UHFFFAOYSA-N 0 3 556.470 2.240 40 0 KEABHN CCOCCOCCOCCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNCCCOCCOCCOCC)cc2)cc1 ZINC000150372228 571465969 /nfs/dbraw/zinc/46/59/69/571465969.db2.gz HVXYZUZZCWRVSP-UHFFFAOYSA-N 0 3 710.891 2.495 40 0 KEABHN NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1 ZINC000150381721 571467117 /nfs/dbraw/zinc/46/71/17/571467117.db2.gz AWIRJCQDVRTPRD-DTXPUJKBSA-N 0 3 674.751 2.339 40 0 KEABHN NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](N)CCC(=O)OCc1ccccc1 ZINC000150381722 571467009 /nfs/dbraw/zinc/46/70/09/571467009.db2.gz AWIRJCQDVRTPRD-NGDRWEMDSA-N 0 3 674.751 2.339 40 0 KEABHN NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1 ZINC000150381723 571467069 /nfs/dbraw/zinc/46/70/69/571467069.db2.gz AWIRJCQDVRTPRD-OIFRRMEBSA-N 0 3 674.751 2.339 40 0 KEABHN NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](N)CCC(=O)OCc1ccccc1 ZINC000150381725 571467113 /nfs/dbraw/zinc/46/71/13/571467113.db2.gz AWIRJCQDVRTPRD-DYIKCSJPSA-N 0 3 674.751 2.339 40 0 KEABHN O=C(O[C@H](CN1CCCCC1)CN1CCCc2ccccc21)[C@H](O)[C@H](O)[C@@](O)(CO)C(=O)O[C@@H](CN1CCCCC1)CN1CCCc2ccccc21 ZINC000150384967 571468396 /nfs/dbraw/zinc/46/83/96/571468396.db2.gz ZRILNVCXOGVPEX-OWDAAPFDSA-N 0 3 722.924 2.133 40 0 KEABHN O=C(O[C@@H](CN1CCCCC1)CN1CCCc2ccccc21)[C@H](O)[C@H](O)[C@@](O)(CO)C(=O)O[C@@H](CN1CCCCC1)CN1CCCc2ccccc21 ZINC000150384968 571468494 /nfs/dbraw/zinc/46/84/94/571468494.db2.gz ZRILNVCXOGVPEX-VMWHPAGXSA-N 0 3 722.924 2.133 40 0 KEABHN CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@@H]32)[C@@H]14 ZINC000169362821 562864291 /nfs/dbraw/zinc/86/42/91/562864291.db2.gz NWBWCXBPKTTZNQ-PKARIDSASA-N 0 3 584.710 2.222 40 0 KEABHN C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1 ZINC000205341959 562875123 /nfs/dbraw/zinc/87/51/23/562875123.db2.gz QKDCLUARMDUUKN-XMMPIXPASA-N 0 3 562.719 2.263 40 0 investigational KEABHN Cc1cccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1 ZINC000224478298 571555229 /nfs/dbraw/zinc/55/52/29/571555229.db2.gz SPISEYOTNGIRPT-UHFFFAOYSA-N 0 3 501.649 2.423 40 0 KEABHN Cc1ccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 ZINC000224478367 571555527 /nfs/dbraw/zinc/55/55/27/571555527.db2.gz ADJLNAKVHTZQPX-UHFFFAOYSA-N 0 3 501.649 2.423 40 0 KEABHN O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000224479143 571555719 /nfs/dbraw/zinc/55/57/19/571555719.db2.gz GDYWNYXQFBULEP-UHFFFAOYSA-N 0 3 505.612 2.254 40 0 KEABHN O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000224489811 571558571 /nfs/dbraw/zinc/55/85/71/571558571.db2.gz BDMVCQUCFXBNMM-OAQYLSRUSA-N 0 3 505.612 2.254 40 0 KEABHN O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000224489865 571558551 /nfs/dbraw/zinc/55/85/51/571558551.db2.gz BDMVCQUCFXBNMM-NRFANRHFSA-N 0 3 505.612 2.254 40 0 KEABHN COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCN1CCc2ccccc2C1 ZINC000225025430 571640071 /nfs/dbraw/zinc/64/00/71/571640071.db2.gz QUUAGAIZZAXCMF-UHFFFAOYSA-N 0 3 501.649 2.213 40 0 KEABHN O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)c1cnccn1)CC2=O)NCCN1CCCC1 ZINC000253401921 572285284 /nfs/dbraw/zinc/28/52/84/572285284.db2.gz NSFWDQKJXZFOMW-VJQMVFROSA-N 0 3 546.672 2.134 40 0 KEABHN CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCC(C)CC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253408314 572286880 /nfs/dbraw/zinc/28/68/80/572286880.db2.gz XKWYFLMBUSCHGE-RWZFKDTBSA-N 0 3 526.678 2.343 40 0 KEABHN CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(CC4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253408390 572286912 /nfs/dbraw/zinc/28/69/12/572286912.db2.gz XTNRFYLYCXAFMR-CFJXPYFLSA-N 0 3 526.678 2.344 40 0 KEABHN CC(C)CCN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3ccccc3F)cc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1 ZINC000253408708 572286997 /nfs/dbraw/zinc/28/69/97/572286997.db2.gz YQWFCAZXUXJZIX-BUQBWPEYSA-N 0 3 536.666 2.374 40 0 KEABHN CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@H]5C[C@H]6[C@@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@@H]32)[C@@H]14 ZINC000253618196 562881921 /nfs/dbraw/zinc/88/19/21/562881921.db2.gz NWBWCXBPKTTZNQ-DWIZNEFCSA-N 0 3 584.710 2.222 40 0 KEABHN CNCC(=O)Nc1ccc(Cl)cc1OCCc1cc([C@H]2CCN(C(=O)c3ccc(N)nc3)C2)nn1C ZINC000257250804 572311211 /nfs/dbraw/zinc/31/12/11/572311211.db2.gz JOBRATOZYYZGTH-KRWDZBQOSA-N 0 3 512.014 2.460 40 0 KEABHN CNCC(=O)Nc1ccc(Cl)cc1OCCc1cc([C@@H]2CCN(C(=O)c3ccc(N)nc3)C2)nn1C ZINC000257250805 572311204 /nfs/dbraw/zinc/31/12/04/572311204.db2.gz JOBRATOZYYZGTH-QGZVFWFLSA-N 0 3 512.014 2.460 40 0 KEABHN CN1CCN(C(=O)C[C@H]2CN(C(=O)CN3CCCC3)CC[C@@H]2Oc2cccc(Br)c2)CC1 ZINC000257277194 572313532 /nfs/dbraw/zinc/31/35/32/572313532.db2.gz NWVCOCFJYKHLED-UGKGYDQZSA-N 0 3 507.473 2.305 40 0 KEABHN O=C(Cn1c[n+]([N-][N+](=O)[O-])cn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccc(Cl)cc1 ZINC000257279365 572313789 /nfs/dbraw/zinc/31/37/89/572313789.db2.gz OGGKXXHNLUIRNC-MQSCRBSSSA-N 0 3 532.959 2.354 40 0 KEABHN CNCC(=O)Nc1cc(Cl)ccc1OCCc1cc([C@@H]2CN(C(=O)c3ccc(N)nc3)CCO2)[nH]n1 ZINC000257336705 572319405 /nfs/dbraw/zinc/31/94/05/572319405.db2.gz YPRCJQHBXOUQJC-NRFANRHFSA-N 0 3 513.986 2.033 40 0 KEABHN CNCC(=O)Nc1cc(Cl)ccc1OCCc1cc([C@H]2CN(C(=O)c3ccc(N)nc3)CCO2)[nH]n1 ZINC000257336706 572319410 /nfs/dbraw/zinc/31/94/10/572319410.db2.gz YPRCJQHBXOUQJC-OAQYLSRUSA-N 0 3 513.986 2.033 40 0 KEABHN N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CCOCC3)C/C=C/C[C@H]2C1 ZINC000257337378 572319573 /nfs/dbraw/zinc/31/95/73/572319573.db2.gz YSOFKBPOCFHDNJ-BPRGEBDMSA-N 0 3 574.722 2.470 40 0 KEABHN N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CCOCC3)C/C=C/C[C@H]2C1 ZINC000257337379 572319642 /nfs/dbraw/zinc/31/96/42/572319642.db2.gz YSOFKBPOCFHDNJ-DMIODFRQSA-N 0 3 574.722 2.470 40 0 KEABHN CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34[C@H]1[C@H](C[C@@H]32)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC ZINC000257361233 572322240 /nfs/dbraw/zinc/32/22/40/572322240.db2.gz NWBWCXBPKTTZNQ-FXIUQALHSA-N 0 3 584.710 2.222 40 0 KEABHN Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4C4CCCCC4)NC3=O)O2)cn1 ZINC000514287492 1066385139 /nfs/dbraw/zinc/38/51/39/1066385139.db2.gz GEJHVQFZVVLIHI-QIXRUXETSA-N 0 3 551.688 2.400 40 0 KEABHN Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4C4CCCC4)NC3=O)O2)cn1 ZINC000514287622 1066230502 /nfs/dbraw/zinc/23/05/02/1066230502.db2.gz RGBULYXJUUJVDJ-QIJYUAQKSA-N 0 3 537.661 2.010 40 0 KEABHN CS(=O)(=O)c1ccc(CN[C@H]2CO[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2O)cc1 ZINC000514288398 560035056 /nfs/dbraw/zinc/03/50/56/560035056.db2.gz CLNWIEYSCRBWOL-RJGXRXQPSA-N 0 3 513.582 2.149 40 0 biogenic,in-vitro KEABHN CCOc1cc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585274397 1066220171 /nfs/dbraw/zinc/22/01/71/1066220171.db2.gz VXWFBJIUOPXDAK-SVBPBHIXSA-N 0 3 510.679 2.164 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585282024 1066224105 /nfs/dbraw/zinc/22/41/05/1066224105.db2.gz FYOHKMNZDMCXKY-GDLZYMKVSA-N 0 3 529.653 2.375 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585282025 1066224306 /nfs/dbraw/zinc/22/43/06/1066224306.db2.gz FYOHKMNZDMCXKY-LJAQVGFWSA-N 0 3 529.653 2.375 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585282036 1066224346 /nfs/dbraw/zinc/22/43/46/1066224346.db2.gz GDHAOWVRCZZRTH-HHHXNRCGSA-N 0 3 537.579 2.036 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585282040 1066224029 /nfs/dbraw/zinc/22/40/29/1066224029.db2.gz GDHAOWVRCZZRTH-MHZLTWQESA-N 0 3 537.579 2.036 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585282085 1066225466 /nfs/dbraw/zinc/22/54/66/1066225466.db2.gz GWPMSYMGRIGADK-GDLZYMKVSA-N 0 3 529.653 2.375 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585282086 1066225724 /nfs/dbraw/zinc/22/57/24/1066225724.db2.gz GWPMSYMGRIGADK-LJAQVGFWSA-N 0 3 529.653 2.375 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585282121 1066225295 /nfs/dbraw/zinc/22/52/95/1066225295.db2.gz HCQBFTRZDQMEED-HHHXNRCGSA-N 0 3 537.579 2.036 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585282123 1066225367 /nfs/dbraw/zinc/22/53/67/1066225367.db2.gz HCQBFTRZDQMEED-MHZLTWQESA-N 0 3 537.579 2.036 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585282762 1066224420 /nfs/dbraw/zinc/22/44/20/1066224420.db2.gz NWNINCJWMXXEKD-GDLZYMKVSA-N 0 3 529.653 2.375 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585282763 1066225605 /nfs/dbraw/zinc/22/56/05/1066225605.db2.gz NWNINCJWMXXEKD-LJAQVGFWSA-N 0 3 529.653 2.375 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585282796 1066225221 /nfs/dbraw/zinc/22/52/21/1066225221.db2.gz ODBUSWNBSPCPQF-MUUNZHRXSA-N 0 3 533.616 2.205 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585282800 1066225156 /nfs/dbraw/zinc/22/51/56/1066225156.db2.gz ODBUSWNBSPCPQF-NDEPHWFRSA-N 0 3 533.616 2.205 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@](O)(COc2cccc(F)c2)C1 ZINC000585283150 1066226603 /nfs/dbraw/zinc/22/66/03/1066226603.db2.gz QJZFNQUGCWELPB-MUUNZHRXSA-N 0 3 515.626 2.066 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585283156 1066226198 /nfs/dbraw/zinc/22/61/98/1066226198.db2.gz QJZFNQUGCWELPB-NDEPHWFRSA-N 0 3 515.626 2.066 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585283741 1066225411 /nfs/dbraw/zinc/22/54/11/1066225411.db2.gz UKMXEXXHPMJNMV-MUUNZHRXSA-N 0 3 533.616 2.205 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585283742 1066225670 /nfs/dbraw/zinc/22/56/70/1066225670.db2.gz UKMXEXXHPMJNMV-NDEPHWFRSA-N 0 3 533.616 2.205 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@](O)(COc2cccc(F)c2)C1 ZINC000585284361 1066224067 /nfs/dbraw/zinc/22/40/67/1066224067.db2.gz XICPUEZBJUUBRC-MUUNZHRXSA-N 0 3 515.626 2.066 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585284365 1066224170 /nfs/dbraw/zinc/22/41/70/1066224170.db2.gz XICPUEZBJUUBRC-NDEPHWFRSA-N 0 3 515.626 2.066 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585285926 1066227592 /nfs/dbraw/zinc/22/75/92/1066227592.db2.gz FFSVUGAHGCMICV-MUUNZHRXSA-N 0 3 533.616 2.205 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585285928 1066227721 /nfs/dbraw/zinc/22/77/21/1066227721.db2.gz FFSVUGAHGCMICV-NDEPHWFRSA-N 0 3 533.616 2.205 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(OC)c3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585287226 1066227671 /nfs/dbraw/zinc/22/76/71/1066227671.db2.gz LCLUKVNLLTWMHM-PMERELPUSA-N 0 3 541.689 2.244 40 0 KEABHN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(OC)c3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585287227 1066227153 /nfs/dbraw/zinc/22/71/53/1066227153.db2.gz LCLUKVNLLTWMHM-SSEXGKCCSA-N 0 3 541.689 2.244 40 0 KEABHN COc1cccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@@](O)(COc4ccc(F)c(C)c4)C3)CC2)c1 ZINC000585287551 1066227098 /nfs/dbraw/zinc/22/70/98/1066227098.db2.gz OGRKDWILNCLLFB-MUUNZHRXSA-N 0 3 515.626 2.448 40 0 KEABHN COc1cccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@](O)(COc4ccc(F)c(C)c4)C3)CC2)c1 ZINC000585287552 1066227336 /nfs/dbraw/zinc/22/73/36/1066227336.db2.gz OGRKDWILNCLLFB-NDEPHWFRSA-N 0 3 515.626 2.448 40 0 KEABHN CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2CN(CC4CCCCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534611614 1066431184 /nfs/dbraw/zinc/43/11/84/1066431184.db2.gz BCGFEKUCANUMRN-WEWMWRJBSA-N 0 3 548.750 2.009 40 0 KEABHN CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(CC3CCCCC3)C[C@H]21 ZINC001534613756 1066432016 /nfs/dbraw/zinc/43/20/16/1066432016.db2.gz XWPYEEOFKHTASU-ARNLJNQMSA-N 0 3 500.665 2.345 40 0 KEABHN CN1C[C@@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2CN(CC3CCCCC3)C[C@H]21 ZINC001534613778 1066432000 /nfs/dbraw/zinc/43/20/00/1066432000.db2.gz YCQKDDAWSSXMLO-ARNLJNQMSA-N 0 3 507.697 2.177 40 0 KEABHN COc1ccccc1CN1CCC2(CC1)CCOc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890177 1066435051 /nfs/dbraw/zinc/43/50/51/1066435051.db2.gz MOCYEWUJUIVPTE-RPBOFIJWSA-N 0 3 595.722 2.153 40 0 KEABHN Cn1cc(-c2ccc3c(c2)OCCC2(CCN(Cc4cccs4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548891211 1066436531 /nfs/dbraw/zinc/43/65/31/1066436531.db2.gz YPOIZLAOTACVAF-GGAORHGYSA-N 0 3 571.725 2.206 40 0 KEABHN COc1ccc(CN2CCC3(CC2)CCOc2cc(-c4cnn(C)c4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548891273 1066436667 /nfs/dbraw/zinc/43/66/67/1066436667.db2.gz ZENIUNBODRPLKN-RSXGOPAZSA-N 0 3 595.722 2.153 40 0 KEABHN CC[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC001569992307 1066438036 /nfs/dbraw/zinc/43/80/36/1066438036.db2.gz DFWHWFLWRXBPGX-HEYNHLACSA-N 0 3 597.716 2.471 40 0 KEABHN CC[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC001569992308 1066437957 /nfs/dbraw/zinc/43/79/57/1066437957.db2.gz DFWHWFLWRXBPGX-LIWADTPXSA-N 0 3 597.716 2.471 40 0 KEABHN CC[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC001569992309 1066438006 /nfs/dbraw/zinc/43/80/06/1066438006.db2.gz DFWHWFLWRXBPGX-YNQIROTRSA-N 0 3 597.716 2.471 40 0 KEABHN