smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1 ZINC000000702789 551529889 /nfs/dbraw/zinc/52/98/89/551529889.db2.gz HQQUCNHBQPFSEL-DEOSSOPVSA-N 1 2 509.559 1.860 50 30 KDEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000006165867 552556443 /nfs/dbraw/zinc/55/64/43/552556443.db2.gz BIFZTANVVDDDHJ-QFIPXVFZSA-N 1 2 514.604 1.633 50 30 KDEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000006165868 552556437 /nfs/dbraw/zinc/55/64/37/552556437.db2.gz BIFZTANVVDDDHJ-JOCHJYFZSA-N 1 2 514.604 1.633 50 30 KDEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000006173479 552559007 /nfs/dbraw/zinc/55/90/07/552559007.db2.gz TVZSCVOAIPJWJH-QFIPXVFZSA-N 1 2 514.604 1.633 50 30 KDEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000006173480 552559039 /nfs/dbraw/zinc/55/90/39/552559039.db2.gz TVZSCVOAIPJWJH-JOCHJYFZSA-N 1 2 514.604 1.633 50 30 KDEALO O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1 ZINC000008809801 553148249 /nfs/dbraw/zinc/14/82/49/553148249.db2.gz BSWHHDFEBLKULZ-PXLXIMEGSA-N 1 2 520.524 1.807 50 30 KDEALO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008809802 553148246 /nfs/dbraw/zinc/14/82/46/553148246.db2.gz YFXKCHYYFNLIJN-PXLXIMEGSA-N 1 2 520.524 1.807 50 30 KDEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000008836612 553163165 /nfs/dbraw/zinc/16/31/65/553163165.db2.gz YTTRWITZPKOBGG-NRFANRHFSA-N 1 2 503.577 1.831 50 30 KDEALO CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000008836613 553163182 /nfs/dbraw/zinc/16/31/82/553163182.db2.gz YTTRWITZPKOBGG-OAQYLSRUSA-N 1 2 503.577 1.831 50 30 KDEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000009046705 553204279 /nfs/dbraw/zinc/20/42/79/553204279.db2.gz BNPXEZLNLSOQSA-HOGKFDNTSA-N 1 2 517.604 1.982 50 30 KDEALO Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000009046706 553204253 /nfs/dbraw/zinc/20/42/53/553204253.db2.gz BNPXEZLNLSOQSA-MOBKVPTQSA-N 1 2 517.604 1.982 50 30 KDEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 ZINC000018155084 553606522 /nfs/dbraw/zinc/60/65/22/553606522.db2.gz HQQUCNHBQPFSEL-XMMPIXPASA-N 1 2 509.559 1.860 50 30 KDEALO CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000020390549 553644714 /nfs/dbraw/zinc/64/47/14/553644714.db2.gz MNHIVGRLDXLCHU-MUUNZHRXSA-N 1 2 519.554 1.889 50 30 KDEALO CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCC[NH+]1CCOCC1 ZINC000020390554 553645123 /nfs/dbraw/zinc/64/51/23/553645123.db2.gz MNHIVGRLDXLCHU-NDEPHWFRSA-N 1 2 519.554 1.889 50 30 KDEALO O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020617909 553680735 /nfs/dbraw/zinc/68/07/35/553680735.db2.gz PLIJOSUTHCUVKG-KNQAVFIVSA-N 1 2 514.629 1.863 50 30 KDEALO O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020617911 553680707 /nfs/dbraw/zinc/68/07/07/553680707.db2.gz PLIJOSUTHCUVKG-UGKGYDQZSA-N 1 2 514.629 1.863 50 30 KDEALO O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020617913 553680717 /nfs/dbraw/zinc/68/07/17/553680717.db2.gz PLIJOSUTHCUVKG-DENIHFKCSA-N 1 2 514.629 1.863 50 30 KDEALO O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020617915 553680754 /nfs/dbraw/zinc/68/07/54/553680754.db2.gz PLIJOSUTHCUVKG-SIKLNZKXSA-N 1 2 514.629 1.863 50 30 KDEALO O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020618117 553680721 /nfs/dbraw/zinc/68/07/21/553680721.db2.gz CBWYABGWSZXQFK-KNQAVFIVSA-N 1 2 514.629 1.863 50 30 KDEALO O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020618119 553680666 /nfs/dbraw/zinc/68/06/66/553680666.db2.gz CBWYABGWSZXQFK-UGKGYDQZSA-N 1 2 514.629 1.863 50 30 KDEALO O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020618120 553680698 /nfs/dbraw/zinc/68/06/98/553680698.db2.gz CBWYABGWSZXQFK-DENIHFKCSA-N 1 2 514.629 1.863 50 30 KDEALO O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020618123 553680727 /nfs/dbraw/zinc/68/07/27/553680727.db2.gz CBWYABGWSZXQFK-SIKLNZKXSA-N 1 2 514.629 1.863 50 30 KDEALO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000023329829 553773297 /nfs/dbraw/zinc/77/32/97/553773297.db2.gz IQAFDGHOLLSKRF-UHFFFAOYSA-N 1 2 527.647 1.530 50 30 KDEALO Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000033355387 553934416 /nfs/dbraw/zinc/93/44/16/553934416.db2.gz XLXBKBYWVAGWQW-DEOSSOPVSA-N 1 2 559.641 1.910 50 30 KDEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000033355389 553934526 /nfs/dbraw/zinc/93/45/26/553934526.db2.gz XLXBKBYWVAGWQW-XMMPIXPASA-N 1 2 559.641 1.910 50 30 KDEALO C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000070672365 553602105 /nfs/dbraw/zinc/60/21/05/553602105.db2.gz NITTYFNDGWFEGJ-ASNFZAELSA-N 1 2 528.650 1.667 50 30 biogenic KDEALO C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCc5c[nH+]c[nH]5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000070672365 553602102 /nfs/dbraw/zinc/60/21/02/553602102.db2.gz NITTYFNDGWFEGJ-ASNFZAELSA-N 1 2 528.650 1.667 50 30 biogenic KDEALO 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 ZINC000070672689 553602645 /nfs/dbraw/zinc/60/26/45/553602645.db2.gz RNKPFHSABYHPJW-UIOTWFBWSA-N 1 2 586.686 1.209 50 30 KDEALO 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 ZINC000070672689 553602641 /nfs/dbraw/zinc/60/26/41/553602641.db2.gz RNKPFHSABYHPJW-UIOTWFBWSA-N 1 2 586.686 1.209 50 30 KDEALO C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/CCO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O ZINC000070673502 553603753 /nfs/dbraw/zinc/60/37/53/553603753.db2.gz JVAQUBFZUTVVMY-JRVGDBFESA-N 1 2 577.715 1.643 50 30 biogenic KDEALO C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=[NH+]/CCO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O ZINC000070673504 553603641 /nfs/dbraw/zinc/60/36/41/553603641.db2.gz JVAQUBFZUTVVMY-DKOOEKKHSA-N 1 2 577.715 1.643 50 30 biogenic KDEALO 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 ZINC000070692384 553611414 /nfs/dbraw/zinc/61/14/14/553611414.db2.gz HBQDVVGLWGQNCP-VGGNONKWSA-N 1 2 613.708 1.736 50 30 biogenic KDEALO 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 ZINC000070692384 553611412 /nfs/dbraw/zinc/61/14/12/553611412.db2.gz HBQDVVGLWGQNCP-VGGNONKWSA-N 1 2 613.708 1.736 50 30 biogenic KDEALO 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 ZINC000070692385 553611389 /nfs/dbraw/zinc/61/13/89/553611389.db2.gz HBQDVVGLWGQNCP-WCKPGODHSA-N 1 2 613.708 1.736 50 30 biogenic KDEALO 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 ZINC000070692385 553611388 /nfs/dbraw/zinc/61/13/88/553611388.db2.gz HBQDVVGLWGQNCP-WCKPGODHSA-N 1 2 613.708 1.736 50 30 biogenic KDEALO 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 ZINC000070698577 553614473 /nfs/dbraw/zinc/61/44/73/553614473.db2.gz OYXIPJJPTAQWHI-VGGNONKWSA-N 1 2 611.692 1.512 50 30 biogenic KDEALO 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 ZINC000070698577 553614469 /nfs/dbraw/zinc/61/44/69/553614469.db2.gz OYXIPJJPTAQWHI-VGGNONKWSA-N 1 2 611.692 1.512 50 30 biogenic KDEALO 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 ZINC000070698584 553614420 /nfs/dbraw/zinc/61/44/20/553614420.db2.gz OYXIPJJPTAQWHI-WCKPGODHSA-N 1 2 611.692 1.512 50 30 biogenic KDEALO 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 ZINC000070698584 553614416 /nfs/dbraw/zinc/61/44/16/553614416.db2.gz OYXIPJJPTAQWHI-WCKPGODHSA-N 1 2 611.692 1.512 50 30 biogenic KDEALO 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 ZINC000070699335 553616191 /nfs/dbraw/zinc/61/61/91/553616191.db2.gz SDQKOBBVHBDGSU-HZMHIHLPSA-N 1 2 611.692 1.945 50 30 biogenic KDEALO 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 ZINC000070699335 553616187 /nfs/dbraw/zinc/61/61/87/553616187.db2.gz SDQKOBBVHBDGSU-HZMHIHLPSA-N 1 2 611.692 1.945 50 30 biogenic KDEALO 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 ZINC000070699343 553616233 /nfs/dbraw/zinc/61/62/33/553616233.db2.gz SDQKOBBVHBDGSU-QAALORLYSA-N 1 2 611.692 1.945 50 30 biogenic KDEALO 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 ZINC000070699343 553616230 /nfs/dbraw/zinc/61/62/30/553616230.db2.gz SDQKOBBVHBDGSU-QAALORLYSA-N 1 2 611.692 1.945 50 30 biogenic KDEALO 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 ZINC000070699351 553616153 /nfs/dbraw/zinc/61/61/53/553616153.db2.gz SDQKOBBVHBDGSU-PVEXSHIASA-N 1 2 611.692 1.945 50 30 biogenic KDEALO 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 ZINC000070699351 553616152 /nfs/dbraw/zinc/61/61/52/553616152.db2.gz SDQKOBBVHBDGSU-PVEXSHIASA-N 1 2 611.692 1.945 50 30 biogenic KDEALO 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 ZINC000070699356 553616262 /nfs/dbraw/zinc/61/62/62/553616262.db2.gz SDQKOBBVHBDGSU-NTLPXVQHSA-N 1 2 611.692 1.945 50 30 biogenic KDEALO 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 ZINC000070699356 553616259 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