smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(c(C(C)C)c1)C(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)S2(=O)=O ZINC000001490807 551682913 /nfs/dbraw/zinc/68/29/13/551682913.db2.gz DRZXDZYWZSKFDL-UHFFFAOYSA-N 0 3 556.641 2.872 40 0 investigational KFABHN CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 ZINC000003929793 552422793 /nfs/dbraw/zinc/42/27/93/552422793.db2.gz PBUNVLRHZGSROC-VTIMJTGVSA-N 0 3 577.726 2.521 40 0 world KFABHN CC(C)[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 ZINC000003947494 552423455 /nfs/dbraw/zinc/42/34/55/552423455.db2.gz DEQITUUQPICUMR-KTWGCUQZSA-N 0 3 611.743 2.717 40 0 KFABHN CC(C)[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 ZINC000003947495 552423375 /nfs/dbraw/zinc/42/33/75/552423375.db2.gz DEQITUUQPICUMR-NNTHOFKBSA-N 0 3 611.743 2.717 40 0 KFABHN CC(C)[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 ZINC000003947496 552423342 /nfs/dbraw/zinc/42/33/42/552423342.db2.gz DEQITUUQPICUMR-UZSOAQTJSA-N 0 3 611.743 2.717 40 0 KFABHN CC(C)[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 ZINC000003947497 552423434 /nfs/dbraw/zinc/42/34/34/552423434.db2.gz DEQITUUQPICUMR-ZLNFIONPSA-N 0 3 611.743 2.717 40 0 KFABHN CC[C@H](C)[C@H]1CN2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12 ZINC000004212849 552449480 /nfs/dbraw/zinc/44/94/80/552449480.db2.gz OPAVODIYXVLOOM-XAOZLXPPSA-N 0 3 563.743 2.994 40 0 in-man KFABHN COc1ccc(C(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)NCCN(C)C)cc1 ZINC000004222265 552450752 /nfs/dbraw/zinc/45/07/52/552450752.db2.gz YFXBTOQHYOIVBX-JEPPUSMKSA-N 0 3 544.718 2.887 40 0 biogenic,in-vitro KFABHN CCN(CC)C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)CN(CC)CC)cc2)cc1 ZINC000004257943 552453660 /nfs/dbraw/zinc/45/36/60/552453660.db2.gz LTOPLLSXFRYAET-FGZHOGPDSA-N 0 3 508.681 2.682 40 0 KFABHN CCN(CC)C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)CN(CC)CC)cc2)cc1 ZINC000004257944 552453602 /nfs/dbraw/zinc/45/36/02/552453602.db2.gz LTOPLLSXFRYAET-VXKWHMMOSA-N 0 3 508.681 2.682 40 0 KFABHN CSCC[C@@H](N)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@H](N)CCSC)cc2)cc1 ZINC000004792009 552484968 /nfs/dbraw/zinc/48/49/68/552484968.db2.gz GBWOZPDATWATOA-BGYRXZFFSA-N 0 3 510.707 2.557 40 0 KFABHN CSCC[C@@H](N)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@H](N)CCSC)cc2)cc1 ZINC000004792010 552485004 /nfs/dbraw/zinc/48/50/04/552485004.db2.gz GBWOZPDATWATOA-WOJBJXKFSA-N 0 3 510.707 2.557 40 0 KFABHN CSCC[C@H](N)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@H](N)CCSC)cc2)cc1 ZINC000004792012 552484992 /nfs/dbraw/zinc/48/49/92/552484992.db2.gz GBWOZPDATWATOA-PMACEKPBSA-N 0 3 510.707 2.557 40 0 KFABHN COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1OC ZINC000006198565 552570210 /nfs/dbraw/zinc/57/02/10/552570210.db2.gz RQLMMHOQPFVMIO-UHFFFAOYSA-N 0 3 526.659 2.797 40 0 KFABHN COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC ZINC000006198574 552570243 /nfs/dbraw/zinc/57/02/43/552570243.db2.gz PFTYTRPNPPJZQZ-UHFFFAOYSA-N 0 3 512.632 2.755 40 0 KFABHN COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(-c3cccc(O)c3)nn2)CC1 ZINC000008254004 552985408 /nfs/dbraw/zinc/98/54/08/552985408.db2.gz CQCMNOBSHVYOEB-BKULYWANSA-N 0 3 502.619 2.719 40 0 biogenic,in-vitro KFABHN COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3cccc(O)c3)nn2)CC1 ZINC000008254007 571360462 /nfs/dbraw/zinc/36/04/62/571360462.db2.gz CQCMNOBSHVYOEB-FJIJXJHWSA-N 0 3 502.619 2.719 40 0 biogenic,in-vitro KFABHN COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(CN(C)Cc3ccccc3)nn2)CC1 ZINC000008254027 1059004462 /nfs/dbraw/zinc/00/44/62/1059004462.db2.gz HNWHIKFOCPGCJE-KZQOYIJHSA-N 0 3 543.716 2.978 40 0 biogenic,in-vitro KFABHN COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1 ZINC000008254081 565090148 /nfs/dbraw/zinc/09/01/48/565090148.db2.gz FOVGBARQEPYSKB-NOOIUNMQSA-N 0 3 516.646 2.925 40 0 biogenic,in-vitro KFABHN COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1 ZINC000008254085 1059439255 /nfs/dbraw/zinc/43/92/55/1059439255.db2.gz FOVGBARQEPYSKB-FBILRYNDSA-N 0 3 516.646 2.925 40 0 biogenic,in-vitro KFABHN COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3OC)CC2)cc1 ZINC000008635629 560210424 /nfs/dbraw/zinc/21/04/24/560210424.db2.gz MHULCISMAKAJNV-RJGXRXQPSA-N 0 3 514.692 2.515 40 0 biogenic,in-vitro KFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000010342451 553334979 /nfs/dbraw/zinc/33/49/79/553334979.db2.gz BBZPHLMXFWVHEO-FCHUYYIVSA-N 0 3 500.983 2.973 40 0 KFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000010342452 553335069 /nfs/dbraw/zinc/33/50/69/553335069.db2.gz BBZPHLMXFWVHEO-VXKWHMMOSA-N 0 3 500.983 2.973 40 0 KFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000010342453 553335018 /nfs/dbraw/zinc/33/50/18/553335018.db2.gz BBZPHLMXFWVHEO-FGZHOGPDSA-N 0 3 500.983 2.973 40 0 KFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000010342454 553334986 /nfs/dbraw/zinc/33/49/86/553334986.db2.gz BBZPHLMXFWVHEO-YADHBBJMSA-N 0 3 500.983 2.973 40 0 KFABHN Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)C3CCN(Cc4ccccc4)CC3)n2)o1 ZINC000012480888 553374758 /nfs/dbraw/zinc/37/47/58/553374758.db2.gz QXWVLBWBMTYHAQ-UHFFFAOYSA-N 0 3 505.623 2.794 40 0 KFABHN COC(=O)c1ccccc1NC(=O)N1CCC[C@@H](O)[C@H](NC(=O)c2ccc(OCCN3CCCC3)cc2)C1 ZINC000015672142 291763041 /nfs/dbraw/zinc/76/30/41/291763041.db2.gz VTAMDAVELQSEQX-JWQCQUIFSA-N 0 3 524.618 2.735 40 0 biogenic,in-vitro KFABHN COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 ZINC000015972617 1059783410 /nfs/dbraw/zinc/78/34/10/1059783410.db2.gz ABBQZJVLQUVQLN-UIOOFZCWSA-N 0 3 508.663 2.651 40 0 KFABHN COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1 ZINC000015972619 1059783652 /nfs/dbraw/zinc/78/36/52/1059783652.db2.gz ABBQZJVLQUVQLN-CLJLJLNGSA-N 0 3 508.663 2.651 40 0 KFABHN COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1 ZINC000015972621 1059783359 /nfs/dbraw/zinc/78/33/59/1059783359.db2.gz ABBQZJVLQUVQLN-FTJBHMTQSA-N 0 3 508.663 2.651 40 0 KFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817806 553618765 /nfs/dbraw/zinc/61/87/65/553618765.db2.gz KOLXNHPLDLPEQV-FGZHOGPDSA-N 0 3 500.983 2.886 40 0 KFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817808 553618797 /nfs/dbraw/zinc/61/87/97/553618797.db2.gz KOLXNHPLDLPEQV-FCHUYYIVSA-N 0 3 500.983 2.886 40 0 KFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000019817810 553618811 /nfs/dbraw/zinc/61/88/11/553618811.db2.gz KOLXNHPLDLPEQV-YADHBBJMSA-N 0 3 500.983 2.886 40 0 KFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000019817812 553618758 /nfs/dbraw/zinc/61/87/58/553618758.db2.gz KOLXNHPLDLPEQV-VXKWHMMOSA-N 0 3 500.983 2.886 40 0 KFABHN COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000020080000 553677631 /nfs/dbraw/zinc/67/76/31/553677631.db2.gz QTDKNXLLQAMTBT-WIOPSUGQSA-N 0 3 507.639 2.742 40 0 KFABHN COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000020080004 553677574 /nfs/dbraw/zinc/67/75/74/553677574.db2.gz QTDKNXLLQAMTBT-DHLKQENFSA-N 0 3 507.639 2.742 40 0 KFABHN COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000020080007 553677587 /nfs/dbraw/zinc/67/75/87/553677587.db2.gz QTDKNXLLQAMTBT-RCZVLFRGSA-N 0 3 507.639 2.742 40 0 KFABHN COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000020080009 553677830 /nfs/dbraw/zinc/67/78/30/553677830.db2.gz QTDKNXLLQAMTBT-RDGATRHJSA-N 0 3 507.639 2.742 40 0 KFABHN COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000020080205 553678097 /nfs/dbraw/zinc/67/80/97/553678097.db2.gz SLUWIEWNJCDESY-WIOPSUGQSA-N 0 3 507.639 2.742 40 0 KFABHN COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000020080208 553678080 /nfs/dbraw/zinc/67/80/80/553678080.db2.gz SLUWIEWNJCDESY-DHLKQENFSA-N 0 3 507.639 2.742 40 0 KFABHN COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000020080210 553678059 /nfs/dbraw/zinc/67/80/59/553678059.db2.gz SLUWIEWNJCDESY-RCZVLFRGSA-N 0 3 507.639 2.742 40 0 KFABHN COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000020080214 553678109 /nfs/dbraw/zinc/67/81/09/553678109.db2.gz SLUWIEWNJCDESY-RDGATRHJSA-N 0 3 507.639 2.742 40 0 KFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674851 553686636 /nfs/dbraw/zinc/68/66/36/553686636.db2.gz NHMXATDZIGWDPB-FGZHOGPDSA-N 0 3 500.983 2.973 40 0 KFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674854 553686705 /nfs/dbraw/zinc/68/67/05/553686705.db2.gz NHMXATDZIGWDPB-FCHUYYIVSA-N 0 3 500.983 2.973 40 0 KFABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000020674857 553686656 /nfs/dbraw/zinc/68/66/56/553686656.db2.gz NHMXATDZIGWDPB-YADHBBJMSA-N 0 3 500.983 2.973 40 0 KFABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1 ZINC000020674860 553686651 /nfs/dbraw/zinc/68/66/51/553686651.db2.gz NHMXATDZIGWDPB-VXKWHMMOSA-N 0 3 500.983 2.973 40 0 KFABHN Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020815447 553698927 /nfs/dbraw/zinc/69/89/27/553698927.db2.gz HRODQVSVUFEHBX-UHFFFAOYSA-N 0 3 511.630 2.700 40 0 KFABHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC(N)=O ZINC000022107907 553726165 /nfs/dbraw/zinc/72/61/65/553726165.db2.gz LRMPTSAFMIAZRJ-UHFFFAOYSA-N 0 3 507.414 2.570 40 0 KFABHN COc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC(N)=O ZINC000022108938 553726517 /nfs/dbraw/zinc/72/65/17/553726517.db2.gz PFPBOGWADPYEGY-UHFFFAOYSA-N 0 3 507.414 2.570 40 0 KFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(Br)cc2)cc1 ZINC000022829523 553754470 /nfs/dbraw/zinc/75/44/70/553754470.db2.gz OYVVDTHHNDCJNY-UHFFFAOYSA-N 0 3 523.497 2.707 40 0 KFABHN COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000022829541 553754488 /nfs/dbraw/zinc/75/44/88/553754488.db2.gz ZYROSPSDLJMOGK-UHFFFAOYSA-N 0 3 509.072 2.606 40 0 KFABHN CCOc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000022829707 553754424 /nfs/dbraw/zinc/75/44/24/553754424.db2.gz MLAUDLCWTDUIGR-UHFFFAOYSA-N 0 3 509.072 2.688 40 0 KFABHN CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000022931301 553767788 /nfs/dbraw/zinc/76/77/88/553767788.db2.gz YQUFMBVRNRIUHT-XMMPIXPASA-N 0 3 516.639 2.834 40 0 KFABHN CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000022931305 553767778 /nfs/dbraw/zinc/76/77/78/553767778.db2.gz YQUFMBVRNRIUHT-DEOSSOPVSA-N 0 3 516.639 2.834 40 0 KFABHN CCOc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(SC)cc2)cc1 ZINC000022933356 553767748 /nfs/dbraw/zinc/76/77/48/553767748.db2.gz FYZJYVQVULQSNF-UHFFFAOYSA-N 0 3 520.721 2.756 40 0 KFABHN CN1CCN(CCCNC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)CC1 ZINC000022933833 553767868 /nfs/dbraw/zinc/76/78/68/553767868.db2.gz UTIWPWUFEUTOCV-UHFFFAOYSA-N 0 3 502.725 2.674 40 0 KFABHN CCOc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(SC)cc1 ZINC000022934598 553767797 /nfs/dbraw/zinc/76/77/97/553767797.db2.gz GBLQCUTWFUGUIJ-UHFFFAOYSA-N 0 3 520.721 2.756 40 0 KFABHN COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000022934667 553767849 /nfs/dbraw/zinc/76/78/49/553767849.db2.gz DWOZDASWZUFTEB-UHFFFAOYSA-N 0 3 509.072 2.606 40 0 KFABHN CCOc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000022935095 553768138 /nfs/dbraw/zinc/76/81/38/553768138.db2.gz RJPNSGBXQLTMRM-UHFFFAOYSA-N 0 3 509.072 2.688 40 0 KFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cccc(Br)c2)cc1 ZINC000022935109 553768159 /nfs/dbraw/zinc/76/81/59/553768159.db2.gz LCJCUFSRDGCNFR-UHFFFAOYSA-N 0 3 523.497 2.707 40 0 KFABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cccc(C(F)(F)F)c2)cc1 ZINC000022935207 553768141 /nfs/dbraw/zinc/76/81/41/553768141.db2.gz AASZXIOSWIBSMK-UHFFFAOYSA-N 0 3 512.598 2.963 40 0 KFABHN CCN(CC)C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)CN(CC)CC)cc2)cc1 ZINC000027529487 553831525 /nfs/dbraw/zinc/83/15/25/553831525.db2.gz LTOPLLSXFRYAET-SZPZYZBQSA-N 0 3 508.681 2.682 40 0 KFABHN CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12 ZINC000038142051 554265241 /nfs/dbraw/zinc/26/52/41/554265241.db2.gz 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539.681 2.852 40 0 KFABHN CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2ccc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000301055157 572143180 /nfs/dbraw/zinc/14/31/80/572143180.db2.gz WXRGFPHDRFQODR-LNEBKTTKSA-N 0 3 539.681 2.852 40 0 KFABHN CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2ccc3c2ncnc3N)[C@H](O)[C@H]1O ZINC000301055158 572143253 /nfs/dbraw/zinc/14/32/53/572143253.db2.gz WXRGFPHDRFQODR-WOLJRWFJSA-N 0 3 539.681 2.852 40 0 in-vitro KFABHN O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(C1CCCC1)C2 ZINC000514287624 1059545499 /nfs/dbraw/zinc/54/54/99/1059545499.db2.gz RKAGNXPFIDLFOJ-QIXRUXETSA-N 0 3 534.657 2.671 40 0 KFABHN O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(C1CCOCC1)C2 ZINC000514287636 1059545630 /nfs/dbraw/zinc/54/56/30/1059545630.db2.gz SEGCZUJZAMBPSR-USJHEHEUSA-N 0 3 549.668 2.513 40 0 KFABHN O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(C1CCOCC1)C2 ZINC000514287646 1059545584 /nfs/dbraw/zinc/54/55/84/1059545584.db2.gz SWXPYECLULZMBB-QIXRUXETSA-N 0 3 541.689 2.503 40 0 KFABHN CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 ZINC000585281807 1059064476 /nfs/dbraw/zinc/06/44/76/1059064476.db2.gz BAPRDZULBCLFRR-HHHXNRCGSA-N 0 3 503.590 2.579 40 0 KFABHN CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 ZINC000585281808 1059065277 /nfs/dbraw/zinc/06/52/77/1059065277.db2.gz BAPRDZULBCLFRR-MHZLTWQESA-N 0 3 503.590 2.579 40 0 KFABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585281999 1059068551 /nfs/dbraw/zinc/06/85/51/1059068551.db2.gz FBXBPDCHDRVLSP-PMERELPUSA-N 0 3 525.690 2.544 40 0 KFABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585282000 1059068251 /nfs/dbraw/zinc/06/82/51/1059068251.db2.gz FBXBPDCHDRVLSP-SSEXGKCCSA-N 0 3 525.690 2.544 40 0 KFABHN CC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 ZINC000585282012 1059068322 /nfs/dbraw/zinc/06/83/22/1059068322.db2.gz FNTBMDJXPFCSHR-HHHXNRCGSA-N 0 3 503.590 2.579 40 0 KFABHN CC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 ZINC000585282013 1059068119 /nfs/dbraw/zinc/06/81/19/1059068119.db2.gz FNTBMDJXPFCSHR-MHZLTWQESA-N 0 3 503.590 2.579 40 0 KFABHN CC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 ZINC000585283062 1059070059 /nfs/dbraw/zinc/07/00/59/1059070059.db2.gz PFVHNAIMXJQRLL-HHHXNRCGSA-N 0 3 503.590 2.579 40 0 KFABHN CC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 ZINC000585283063 1059070215 /nfs/dbraw/zinc/07/02/15/1059070215.db2.gz PFVHNAIMXJQRLL-MHZLTWQESA-N 0 3 503.590 2.579 40 0 KFABHN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585283734 1059069153 /nfs/dbraw/zinc/06/91/53/1059069153.db2.gz UEYPRBJRCAVQNZ-PMERELPUSA-N 0 3 525.690 2.544 40 0 KFABHN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585283735 1059069669 /nfs/dbraw/zinc/06/96/69/1059069669.db2.gz UEYPRBJRCAVQNZ-SSEXGKCCSA-N 0 3 525.690 2.544 40 0 KFABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585284347 1059067612 /nfs/dbraw/zinc/06/76/12/1059067612.db2.gz XBIDCAUENNQJJL-PMERELPUSA-N 0 3 525.690 2.544 40 0 KFABHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585284349 1059067544 /nfs/dbraw/zinc/06/75/44/1059067544.db2.gz XBIDCAUENNQJJL-SSEXGKCCSA-N 0 3 525.690 2.544 40 0 KFABHN COCC(=O)N1CCN(C[C@@]2(O)CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2cccc(F)c2)C1 ZINC000585286770 1059073618 /nfs/dbraw/zinc/07/36/18/1059073618.db2.gz IPDLWJNOLCKXQP-KEKPKEOLSA-N 0 3 500.611 2.815 40 0 KFABHN COCC(=O)N1CCN(C[C@@]2(O)CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585286772 1059073434 /nfs/dbraw/zinc/07/34/34/1059073434.db2.gz IPDLWJNOLCKXQP-LBNPDIFZSA-N 0 3 500.611 2.815 40 0 KFABHN COc1cccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@@](O)(COc4cc(C)cc(C)c4)C3)CC2)c1 ZINC000585287222 1059071761 /nfs/dbraw/zinc/07/17/61/1059071761.db2.gz LBIQNOOTLBWEEQ-GDLZYMKVSA-N 0 3 511.663 2.618 40 0 KFABHN COc1cccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@](O)(COc4cc(C)cc(C)c4)C3)CC2)c1 ZINC000585287223 1059071873 /nfs/dbraw/zinc/07/18/73/1059071873.db2.gz LBIQNOOTLBWEEQ-LJAQVGFWSA-N 0 3 511.663 2.618 40 0 KFABHN COCC(=O)N1CCN(C[C@@]2(O)CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585287232 1059071598 /nfs/dbraw/zinc/07/15/98/1059071598.db2.gz LGBQLYUGRYWQIG-KKVCJECGSA-N 0 3 518.601 2.954 40 0 KFABHN COCC(=O)N1CCN(C[C@@]2(O)CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585287234 1059072210 /nfs/dbraw/zinc/07/22/10/1059072210.db2.gz LGBQLYUGRYWQIG-ZGOJTZKKSA-N 0 3 518.601 2.954 40 0 KFABHN COc1cccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@@](O)(COc4ccc(C)c(C)c4)C3)CC2)c1 ZINC000585287581 1059071061 /nfs/dbraw/zinc/07/10/61/1059071061.db2.gz OVEPOIROAOGWNU-GDLZYMKVSA-N 0 3 511.663 2.618 40 0 KFABHN COc1cccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@](O)(COc4ccc(C)c(C)c4)C3)CC2)c1 ZINC000585287582 1059071212 /nfs/dbraw/zinc/07/12/12/1059071212.db2.gz OVEPOIROAOGWNU-LJAQVGFWSA-N 0 3 511.663 2.618 40 0 KFABHN COCC(=O)N1CCN(C[C@@]2(O)CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2cccc(F)c2F)C1 ZINC000585288094 1059074635 /nfs/dbraw/zinc/07/46/35/1059074635.db2.gz VZSMZWJWWHTSAM-KKVCJECGSA-N 0 3 518.601 2.954 40 0 KFABHN COCC(=O)N1CCN(C[C@@]2(O)CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2cccc(F)c2F)C1 ZINC000585288095 1059074777 /nfs/dbraw/zinc/07/47/77/1059074777.db2.gz VZSMZWJWWHTSAM-ZGOJTZKKSA-N 0 3 518.601 2.954 40 0 KFABHN COc1ccc(CN2CCC(Nc3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)cc1Cn1cncn1 ZINC000585294765 1059436318 /nfs/dbraw/zinc/43/63/18/1059436318.db2.gz JTPKHMBQBMHDAO-UHFFFAOYSA-N 0 3 562.700 2.619 40 0 KFABHN COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(Cc3ccc4c(c3)OCCO4)CC[C@H]2CC1=O ZINC001534609802 1059773067 /nfs/dbraw/zinc/77/30/67/1059773067.db2.gz POFGVGIJQWAZOA-FXSPECFOSA-N 0 3 504.668 2.959 40 0 KFABHN COc1cccc(-c2ccc3c(c2)O[C@H]2CN(CCC(C)(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613370 1059773786 /nfs/dbraw/zinc/77/37/86/1059773786.db2.gz SWXPJPQASOZKEB-PWWKTKHKSA-N 0 3 517.692 2.815 40 0 KFABHN COc1cccc(-c2ccc3c(c2)O[C@H]2CN(CC4CCCCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613683 1059774051 /nfs/dbraw/zinc/77/40/51/1059774051.db2.gz WIDCHRSPAHYXJU-RELGLDOUSA-N 0 3 529.703 2.959 40 0 KFABHN COc1ccc(CN2CCC3(CC2)CCOc2cc(-c4cccnc4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548889054 1059777225 /nfs/dbraw/zinc/77/72/25/1059777225.db2.gz FLSSWJIGCQDFST-VPUSJEBWSA-N 0 3 592.718 2.815 40 0 KFABHN O=C1NC2(CCN(Cc3cccs3)CC2)CCOc2cc(-c3cccnc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889784 1059778031 /nfs/dbraw/zinc/77/80/31/1059778031.db2.gz KFMLFUOHTYRURU-VWNXMTODSA-N 0 3 568.721 2.868 40 0 KFABHN COc1ccccc1CN1CCC2(CC1)CCOc1cc(C(C)C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889806 1059777954 /nfs/dbraw/zinc/77/79/54/1059777954.db2.gz KKJDGJLSHGITAA-RPWUZVMVSA-N 0 3 557.713 2.876 40 0 KFABHN COc1ccc(CN2CCC3(CC2)CCOc2cc(C(C)C)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548890179 1059778794 /nfs/dbraw/zinc/77/87/94/1059778794.db2.gz MSHNBOHNIBSWGC-NOZRDPDXSA-N 0 3 557.713 2.876 40 0 KFABHN COc1ccccc1CN1CCC2(CC1)CCOc1cc(-c3cccnc3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890511 1059778585 /nfs/dbraw/zinc/77/85/85/1059778585.db2.gz RBDFAGPJQALZHW-FTJBHMTQSA-N 0 3 592.718 2.815 40 0 KFABHN COc1ccc(CN2CCC3(CC2)CCOc2cc(C4CCOCC4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cc1 ZINC001548891092 1059779989 /nfs/dbraw/zinc/77/99/89/1059779989.db2.gz WDVCDVGRECQNLJ-VPUSJEBWSA-N 0 3 599.750 2.647 40 0 KFABHN CC(C)c1ccc2c(c1)OCCC1(CCN(Cc3cccs3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548891102 1059779863 /nfs/dbraw/zinc/77/98/63/1059779863.db2.gz WFYZMHWSNWKOBQ-IRLDBZIGSA-N 0 3 533.716 2.929 40 0 KFABHN O=C1NC2(CCN(Cc3cccs3)CC2)CCOc2cc(C3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548891121 1059779789 /nfs/dbraw/zinc/77/97/89/1059779789.db2.gz XNGOMJFAEMBPOI-VWNXMTODSA-N 0 3 575.753 2.700 40 0 KFABHN