smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(S(=O)(=O)c2ccc(N3CCN[C@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1 ZINC000011174206 1071907608 /nfs/dbraw/zinc/90/76/08/1071907608.db2.gz UAWYXUAEMJYVRK-ZDUSSCGKSA-N 0 0 412.472 -1.206 20 5 HABDRN CN1CCN(S(=O)(=O)c2ccc(N3CCN[C@@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1 ZINC000011174221 1071907463 /nfs/dbraw/zinc/90/74/63/1071907463.db2.gz UAWYXUAEMJYVRK-CYBMUJFWSA-N 0 0 412.472 -1.206 20 5 HABDRN O=C(CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCNC(=O)C1 ZINC000012802605 1071122816 /nfs/dbraw/zinc/12/28/16/1071122816.db2.gz FYXQCYDTOUWKJG-UHFFFAOYSA-N 0 0 411.440 -1.141 20 5 HABDRN O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015711874 1071120339 /nfs/dbraw/zinc/12/03/39/1071120339.db2.gz BAICPHPRYCCVJT-UHFFFAOYSA-N 0 0 423.407 -1.022 20 5 HABDRN O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 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0 0 416.456 -1.253 20 5 HABDRN CNS(=O)(=O)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000435228434 1071009450 /nfs/dbraw/zinc/00/94/50/1071009450.db2.gz ZIRBURMNMIBQPS-UHFFFAOYSA-N 0 0 406.442 -1.023 20 5 HABDRN O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1NC[C@@H](O)CO ZINC000436460622 1071016642 /nfs/dbraw/zinc/01/66/42/1071016642.db2.gz YLXDUFBQQCQJIX-GFCCVEGCSA-N 0 0 404.445 -1.030 20 5 HABDRN O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1NC[C@H](O)CO ZINC000436460623 1071016890 /nfs/dbraw/zinc/01/68/90/1071016890.db2.gz YLXDUFBQQCQJIX-LBPRGKRZSA-N 0 0 404.445 -1.030 20 5 HABDRN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 ZINC000438832406 1071031952 /nfs/dbraw/zinc/03/19/52/1071031952.db2.gz MBDBDXSQUYFQGE-AWEZNQCLSA-N 0 0 404.449 -1.653 20 5 HABDRN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 ZINC000438832409 1071031889 /nfs/dbraw/zinc/03/18/89/1071031889.db2.gz MBDBDXSQUYFQGE-CQSZACIVSA-N 0 0 404.449 -1.653 20 5 HABDRN CN1CCN(S(=O)(=O)N2CCN(C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000441205204 1071173482 /nfs/dbraw/zinc/17/34/82/1071173482.db2.gz QQABXJDTVVLMDE-HNNXBMFYSA-N 0 0 417.492 -1.738 20 5 HABDRN CN1CCN(S(=O)(=O)N2CCN(C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000441205205 1071173511 /nfs/dbraw/zinc/17/35/11/1071173511.db2.gz QQABXJDTVVLMDE-OAHLLOKOSA-N 0 0 417.492 -1.738 20 5 HABDRN O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000442544204 1071424593 /nfs/dbraw/zinc/42/45/93/1071424593.db2.gz OFIYNYGTGKAYCW-KBPBESRZSA-N 0 0 412.424 -1.165 20 5 HABDRN O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000442544208 1071424665 /nfs/dbraw/zinc/42/46/65/1071424665.db2.gz OFIYNYGTGKAYCW-KGLIPLIRSA-N 0 0 412.424 -1.165 20 5 HABDRN O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000442544210 1071424720 /nfs/dbraw/zinc/42/47/20/1071424720.db2.gz OFIYNYGTGKAYCW-UONOGXRCSA-N 0 0 412.424 -1.165 20 5 HABDRN O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000442544212 1071424705 /nfs/dbraw/zinc/42/47/05/1071424705.db2.gz OFIYNYGTGKAYCW-ZIAGYGMSSA-N 0 0 412.424 -1.165 20 5 HABDRN CCn1cc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c([N+](=O)[O-])n1 ZINC000444038706 1071134610 /nfs/dbraw/zinc/13/46/10/1071134610.db2.gz JGSVDKFODXQURL-GHMZBOCLSA-N 0 0 423.473 -1.413 20 5 HABDRN CCn1cc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c([N+](=O)[O-])n1 ZINC000444038710 1071134586 /nfs/dbraw/zinc/13/45/86/1071134586.db2.gz JGSVDKFODXQURL-MNOVXSKESA-N 0 0 423.473 -1.413 20 5 HABDRN CCn1cc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c([N+](=O)[O-])n1 ZINC000444038712 1071134088 /nfs/dbraw/zinc/13/40/88/1071134088.db2.gz JGSVDKFODXQURL-QWRGUYRKSA-N 0 0 423.473 -1.413 20 5 HABDRN CCn1cc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c([N+](=O)[O-])n1 ZINC000444038714 1071133963 /nfs/dbraw/zinc/13/39/63/1071133963.db2.gz JGSVDKFODXQURL-WDEREUQCSA-N 0 0 423.473 -1.413 20 5 HABDRN 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CNC(=O)C1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000468703073 1071930774 /nfs/dbraw/zinc/93/07/74/1071930774.db2.gz QFWCGCUEUNEIPQ-YPMHNXCESA-N 0 0 412.424 -1.077 20 5 HABDRN COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000469128326 1071934221 /nfs/dbraw/zinc/93/42/21/1071934221.db2.gz ISERCXSQNHLAST-JTQLQIEISA-N 0 0 412.380 -1.287 20 5 HABDRN COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000469128421 1071934207 /nfs/dbraw/zinc/93/42/07/1071934207.db2.gz ISERCXSQNHLAST-SNVBAGLBSA-N 0 0 412.380 -1.287 20 5 HABDRN CN1CCN(S(=O)(=O)c2ccc(N3CC[C@@](O)(C(N)=O)C3)c([N+](=O)[O-])c2)CC1 ZINC000471822190 1070839001 /nfs/dbraw/zinc/83/90/01/1070839001.db2.gz LWIGJQUJNYNFEZ-INIZCTEOSA-N 0 0 413.456 -1.043 20 5 HABDRN CN1CCN(S(=O)(=O)c2ccc(N3CC[C@](O)(C(N)=O)C3)c([N+](=O)[O-])c2)CC1 ZINC000471822191 1070839383 /nfs/dbraw/zinc/83/93/83/1070839383.db2.gz LWIGJQUJNYNFEZ-MRXNPFEDSA-N 0 0 413.456 -1.043 20 5 HABDRN 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O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000478219855 1071277527 /nfs/dbraw/zinc/27/75/27/1071277527.db2.gz LGWOOKDFZLLVGX-UHFFFAOYSA-N 0 0 409.384 -1.055 20 5 HABDRN O=C(CO)N1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000481878350 1071330105 /nfs/dbraw/zinc/33/01/05/1071330105.db2.gz NGLJHNFRUSWWPW-UHFFFAOYSA-N 0 0 400.413 -1.074 20 5 HABDRN CN1CCN(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=O)c([N+](=O)[O-])c3)CC2)CC1 ZINC000484233213 1071340813 /nfs/dbraw/zinc/34/08/13/1071340813.db2.gz IRJYAKXZEMYEMK-UHFFFAOYSA-N 0 0 414.444 -1.055 20 5 HABDRN NS(=O)(=O)c1ccc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c([N+](=O)[O-])c1 ZINC000485185617 1071346231 /nfs/dbraw/zinc/34/62/31/1071346231.db2.gz FPRAYIBLHIBFPB-KBPBESRZSA-N 0 0 420.469 -1.478 20 5 HABDRN NS(=O)(=O)c1ccc(N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c([N+](=O)[O-])c1 ZINC000485185623 1071346345 /nfs/dbraw/zinc/34/63/45/1071346345.db2.gz FPRAYIBLHIBFPB-KGLIPLIRSA-N 0 0 420.469 -1.478 20 5 HABDRN 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Cn1c2ncn(CCOC(=O)Cn3cc([N+](=O)[O-])ccc3=O)c2c(=O)n(C)c1=O ZINC000748916676 1072068345 /nfs/dbraw/zinc/06/83/45/1072068345.db2.gz LOQSCKSYBQVYIX-UHFFFAOYSA-N 0 0 404.339 -1.253 20 5 HABDRN Cn1c2ncn(CC(=O)OCCn3cc([N+](=O)[O-])ccc3=O)c2c(=O)n(C)c1=O ZINC000761360936 1071405216 /nfs/dbraw/zinc/40/52/16/1071405216.db2.gz MXJZSQGUMOMHHS-UHFFFAOYSA-N 0 0 404.339 -1.253 20 5 HABDRN Cn1cnc2c1c(=O)n(CC(=O)OCCn1cc([N+](=O)[O-])ccc1=O)c(=O)n2C ZINC000761371034 1071414071 /nfs/dbraw/zinc/41/40/71/1071414071.db2.gz DVRNBFDWFBIDET-UHFFFAOYSA-N 0 0 404.339 -1.253 20 5 HABDRN O=C(CN1CCN2C(=O)C(=O)NC[C@H]2C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000766908673 1071680409 /nfs/dbraw/zinc/68/04/09/1071680409.db2.gz ZHUGEYGNRMRZFG-INIZCTEOSA-N 0 0 416.438 -1.114 20 5 HABDRN O=C(CN1CCN2C(=O)C(=O)NC[C@@H]2C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000766908674 1071680816 /nfs/dbraw/zinc/68/08/16/1071680816.db2.gz ZHUGEYGNRMRZFG-MRXNPFEDSA-N 0 0 416.438 -1.114 20 5 HABDRN 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