smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cc[nH+]c2)cc1 ZINC000004147876 552442936 /nfs/dbraw/zinc/44/29/36/552442936.db2.gz UXOTXCHXMRMNOT-SEIRJHJZSA-N 1 2 520.531 1.209 40 30 biogenic,in-vitro KDEBLO CN(C)c1cc(C[NH2+]CC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000004836283 552488385 /nfs/dbraw/zinc/48/83/85/552488385.db2.gz JEECQCWWSTZDCK-IQZGDKDPSA-N 1 2 556.660 1.322 40 30 investigational KDEBLO N#C/C(C(=O)NCC[NH+]1CCOCC1)=c1/s/c(=C/c2ccc(C#N)cc2)c(=O)n1-c1ccc(Cl)cc1 ZINC000013524384 553468628 /nfs/dbraw/zinc/46/86/28/553468628.db2.gz ISKPPLWRUPLDFA-UMIMOJHWSA-N 1 2 520.014 1.376 40 30 KDEBLO CCOc1cc(/C=N/NC(=S)NCC[NH+]2CCOCC2)cc(Br)c1OCC(=O)N(C)C ZINC000016050332 553555017 /nfs/dbraw/zinc/55/50/17/553555017.db2.gz NCWDGHIMBKUOLV-YDZHTSKRSA-N 1 2 516.462 1.445 40 30 KDEBLO O=C1c2ccccc2N=C1NNC(=S)NCCCN1CC[NH+](CCCNC(=S)NNC2=Nc3ccccc3C2=O)CC1 ZINC000022584529 553747646 /nfs/dbraw/zinc/74/76/46/553747646.db2.gz VTIGTZPPUUVCQJ-UHFFFAOYSA-N 1 2 606.782 1.556 40 30 KDEBLO CN(C)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(N)=O)CC1 ZINC000059488660 554398170 /nfs/dbraw/zinc/39/81/70/554398170.db2.gz UAZIRPCBBIBCJZ-YDZHTSKRSA-N 1 2 519.540 1.901 40 30 KDEBLO CN(C)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-] ZINC000059488661 554398199 /nfs/dbraw/zinc/39/81/99/554398199.db2.gz SVDAHIGCSXQOAJ-YDZHTSKRSA-N 1 2 519.540 1.901 40 30 KDEBLO COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 ZINC000070672692 553602689 /nfs/dbraw/zinc/60/26/89/553602689.db2.gz RNKPFHSABYHPJW-HIWIFRIQSA-N 1 2 586.686 1.209 40 30 KDEBLO COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 ZINC000070672692 553602684 /nfs/dbraw/zinc/60/26/84/553602684.db2.gz RNKPFHSABYHPJW-HIWIFRIQSA-N 1 2 586.686 1.209 40 30 KDEBLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 ZINC000085893638 553690673 /nfs/dbraw/zinc/69/06/73/553690673.db2.gz RNKPFHSABYHPJW-XAAQZPHXSA-N 1 2 586.686 1.209 40 30 KDEBLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 ZINC000085893638 553690670 /nfs/dbraw/zinc/69/06/70/553690670.db2.gz RNKPFHSABYHPJW-XAAQZPHXSA-N 1 2 586.686 1.209 40 30 KDEBLO COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 ZINC000085893641 553690605 /nfs/dbraw/zinc/69/06/05/553690605.db2.gz RNKPFHSABYHPJW-GFVRIPKUSA-N 1 2 586.686 1.209 40 30 KDEBLO COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 ZINC000085893641 553690603 /nfs/dbraw/zinc/69/06/03/553690603.db2.gz RNKPFHSABYHPJW-GFVRIPKUSA-N 1 2 586.686 1.209 40 30 KDEBLO N#C/C(C(=O)NCC[NH+]1CCOCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 ZINC000097981745 553996609 /nfs/dbraw/zinc/99/66/09/553996609.db2.gz CBDCVEDGABHWNQ-YVTGISGXSA-N 1 2 526.565 1.452 40 30 KDEBLO NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000100421747 554385666 /nfs/dbraw/zinc/38/56/66/554385666.db2.gz WMJVPBJWPMRGGI-MFKUBSTISA-N 1 2 561.577 1.672 40 30 KDEBLO NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 ZINC000100421765 554385781 /nfs/dbraw/zinc/38/57/81/554385781.db2.gz QCHHOJHVDMZOOQ-MFKUBSTISA-N 1 2 561.577 1.672 40 30 KDEBLO Cc1ccccc1-n1c(=O)/c(=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)N1CC[NH+](C)CC1 ZINC000102962995 555179090 /nfs/dbraw/zinc/17/90/90/555179090.db2.gz PWVLMPWMTMCYSJ-VOBFKNOGSA-N 1 2 558.664 1.993 40 30 KDEBLO N#C/C(C(=O)NCC[NH+]1CCOCC1)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 ZINC000102963790 555179736 /nfs/dbraw/zinc/17/97/36/555179736.db2.gz CBDCVEDGABHWNQ-XONZCVNRSA-N 1 2 526.565 1.452 40 30 KDEBLO Cc1ccc(-n2c(=O)/c(=C\c3ccc4c(c3)OCO4)s/c2=C(/C#N)C(=O)NCC[NH+]2CCOCC2)c(C)c1 ZINC000102963986 555179933 /nfs/dbraw/zinc/17/99/33/555179933.db2.gz HFXCJOHWLLHIMS-PUEPOOKBSA-N 1 2 532.622 1.196 40 30 KDEBLO Cc1ccc(-n2c(=O)/c(=C/c3ccc4c(c3)OCO4)s/c2=C(/C#N)C(=O)NCC[NH+]2CCOCC2)c(C)c1 ZINC000102963987 555180007 /nfs/dbraw/zinc/18/00/07/555180007.db2.gz HFXCJOHWLLHIMS-QZETVHAHSA-N 1 2 532.622 1.196 40 30 KDEBLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000118919005 571445407 /nfs/dbraw/zinc/44/54/07/571445407.db2.gz SDQKOBBVHBDGSU-FBYYDOADSA-N 1 2 611.692 1.945 40 30 KDEBLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000118919005 571445406 /nfs/dbraw/zinc/44/54/06/571445406.db2.gz SDQKOBBVHBDGSU-FBYYDOADSA-N 1 2 611.692 1.945 40 30 KDEBLO COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000118919006 571445457 /nfs/dbraw/zinc/44/54/57/571445457.db2.gz SDQKOBBVHBDGSU-AJOAYJRTSA-N 1 2 611.692 1.945 40 30 KDEBLO COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000118919006 571445456 /nfs/dbraw/zinc/44/54/56/571445456.db2.gz SDQKOBBVHBDGSU-AJOAYJRTSA-N 1 2 611.692 1.945 40 30 KDEBLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000118921924 571446491 /nfs/dbraw/zinc/44/64/91/571446491.db2.gz HBQDVVGLWGQNCP-WNYJOFCZSA-N 1 2 613.708 1.736 40 30 KDEBLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000118921924 571446489 /nfs/dbraw/zinc/44/64/89/571446489.db2.gz HBQDVVGLWGQNCP-WNYJOFCZSA-N 1 2 613.708 1.736 40 30 KDEBLO COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000118921927 571446498 /nfs/dbraw/zinc/44/64/98/571446498.db2.gz HBQDVVGLWGQNCP-KHXZRIKOSA-N 1 2 613.708 1.736 40 30 KDEBLO COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000118921927 571446497 /nfs/dbraw/zinc/44/64/97/571446497.db2.gz HBQDVVGLWGQNCP-KHXZRIKOSA-N 1 2 613.708 1.736 40 30 KDEBLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118921932 571446475 /nfs/dbraw/zinc/44/64/75/571446475.db2.gz OYXIPJJPTAQWHI-XJXGEHGFSA-N 1 2 611.692 1.512 40 30 KDEBLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118921932 571446474 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