smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc([N+](=O)[O-])c(I)c1)N1CCN(Cc2nnc[nH]2)CC1 ZINC001476573592 1069746026 /nfs/dbraw/zinc/74/60/26/1069746026.db2.gz UVDNCQISFYMLHR-UHFFFAOYSA-N 0 1 457.232 1.667 20 5 JDBDMN CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)NCCN3C(=O)c4ccccc4C3=O)c2)CC1 ZINC001477129878 1069802293 /nfs/dbraw/zinc/80/22/93/1069802293.db2.gz VMUUEKGTXQOKOO-UHFFFAOYSA-N 0 1 452.471 1.764 20 5 JDBDMN C[C@@H]1CCN(C(=O)NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1NC(=O)C(F)(F)F ZINC001478405331 1069988007 /nfs/dbraw/zinc/98/80/07/1069988007.db2.gz PSVQPDDBUZHDCX-RISCZKNCSA-N 0 1 466.438 1.467 20 5 JDBDMN COCCN1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H]2NC(=O)CC2(C)C)C[C@@H]1C ZINC001504912225 1071870220 /nfs/dbraw/zinc/87/02/20/1071870220.db2.gz ZRFMXICTTXUTGZ-QFBILLFUSA-N 0 1 471.562 1.925 20 5 JDBDMN O=C(c1n[nH]cc1I)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001465321375 1067779717 /nfs/dbraw/zinc/77/97/17/1067779717.db2.gz NSUNROCCRVVJLC-UHFFFAOYSA-N 0 1 455.212 1.521 20 5 JDBDMN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO ZINC001465954391 1067846155 /nfs/dbraw/zinc/84/61/55/1067846155.db2.gz GQMXMICZWXHPFL-IEBWSBKVSA-N 0 1 454.483 1.319 20 5 JDBDMN CCN(CC)CCN(C(=O)[C@@H]1CC(c2ccccc2[N+](=O)[O-])=NO1)[C@@H]1CCS(=O)(=O)C1 ZINC001466156537 1067865365 /nfs/dbraw/zinc/86/53/65/1067865365.db2.gz DUCYDOMLAHWSOZ-BEFAXECRSA-N 0 1 452.533 1.445 20 5 JDBDMN CCN(CC)CCN(C(=O)c1cc(Cl)c(F)c([N+](=O)[O-])c1N)[C@@H]1CCS(=O)(=O)C1 ZINC001466158827 1067865787 /nfs/dbraw/zinc/86/57/87/1067865787.db2.gz XHNZLXZGVHZNOY-LLVKDONJSA-N 0 1 450.920 1.941 20 5 JDBDMN CCN(CC)CCN(C(=O)c1cc(Cl)c(F)c([N+](=O)[O-])c1N)[C@H]1CCS(=O)(=O)C1 ZINC001466158828 1067866033 /nfs/dbraw/zinc/86/60/33/1067866033.db2.gz XHNZLXZGVHZNOY-NSHDSACASA-N 0 1 450.920 1.941 20 5 JDBDMN CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CC(C)(C)O)[C@H](C)C1 ZINC001466927884 1067949427 /nfs/dbraw/zinc/94/94/27/1067949427.db2.gz ULVKDNAQZPWTQZ-CRAIPNDOSA-N 0 1 452.577 1.750 20 5 JDBDMN CN1CCN(c2ccc([N+](=O)[O-])c(NC(=O)N3CCC[C@]4(CCS(=O)(=O)C4)C3)c2)CC1 ZINC001467371839 1068009385 /nfs/dbraw/zinc/00/93/85/1068009385.db2.gz FRUSLTWZFITKHS-FQEVSTJZSA-N 0 1 451.549 1.779 20 5 JDBDMN CO[C@@H]1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)C[C@H]1O ZINC001468070681 1068159052 /nfs/dbraw/zinc/15/90/52/1068159052.db2.gz NKCBGSBALAQFQC-IAGOWNOFSA-N 0 1 455.876 1.881 20 5 JDBDMN O=C(N[C@@H](Cc1cnc[nH]1)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1)C1CCCCC1 ZINC001468736279 1068357493 /nfs/dbraw/zinc/35/74/93/1068357493.db2.gz FRISKSFHUOCFGE-SFHVURJKSA-N 0 1 455.519 1.669 20 5 JDBDMN COCCN1CCC[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)C1 ZINC001469253380 1068476817 /nfs/dbraw/zinc/47/68/17/1068476817.db2.gz MHWFSPHOKZRLNF-IAGOWNOFSA-N 0 1 454.549 1.223 20 5 JDBDMN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N(C)CCN1CC2(C1)CCOCC2 ZINC001471317979 1068853038 /nfs/dbraw/zinc/85/30/38/1068853038.db2.gz UXWGHIHOYOJCGW-HNNXBMFYSA-N 0 1 454.549 1.610 20 5 JDBDMN Cc1cc(=O)c(C(=O)N2CC[C@](C)(NC(=O)C(F)(F)F)C2)nn1-c1ccccc1[N+](=O)[O-] ZINC001471332008 1068855403 /nfs/dbraw/zinc/85/54/03/1068855403.db2.gz OPPJDLMOKXDFIX-SFHVURJKSA-N 0 1 453.377 1.732 20 5 JDBDMN COC(=O)[C@@H]1CN(C)CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])C1 ZINC001472809381 1069047754 /nfs/dbraw/zinc/04/77/54/1069047754.db2.gz GYNVCSOKWRACET-MRXNPFEDSA-N 0 1 454.549 1.701 20 5 JDBDMN COC(=O)[C@H]1CN(C)CCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])C1 ZINC001472809380 1069048188 /nfs/dbraw/zinc/04/81/88/1069048188.db2.gz GYNVCSOKWRACET-INIZCTEOSA-N 0 1 454.549 1.701 20 5 JDBDMN CC(C)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 ZINC001509572015 1073691118 /nfs/dbraw/zinc/69/11/18/1073691118.db2.gz HPUUCTKEQXWQCI-LJQANCHMSA-N 0 1 477.591 1.808 20 5 JDBDMN CSc1nc(Cl)c([N+](=O)[O-])c(N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)n1 ZINC001164868910 721263613 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/nfs/dbraw/zinc/86/53/85/1067865385.db2.gz DUCYDOMLAHWSOZ-DNVCBOLYSA-N 0 1 452.533 1.445 20 5 JDBDMN CN(C)CCNS(=O)(=O)c1cccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c1 ZINC001466767866 1067917148 /nfs/dbraw/zinc/91/71/48/1067917148.db2.gz AYPVXKWELBXGGP-UHFFFAOYSA-N 0 1 458.500 1.873 20 5 JDBDMN CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CC(C)(C)O)[C@@H](C)C1 ZINC001466927885 1067949017 /nfs/dbraw/zinc/94/90/17/1067949017.db2.gz ULVKDNAQZPWTQZ-MAUKXSAKSA-N 0 1 452.577 1.750 20 5 JDBDMN CN(C(=O)Nc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-])[C@@H]1CCN(CC(F)(F)F)C1=O ZINC001467372697 1068009410 /nfs/dbraw/zinc/00/94/10/1068009410.db2.gz UCLUXRHOMPTGSQ-MRXNPFEDSA-N 0 1 458.441 1.974 20 5 JDBDMN Nc1c(C(=O)N[C@@H]2CCCN(CCN3CCOCC3)C2)cc(Br)cc1[N+](=O)[O-] ZINC001471537890 1068876776 /nfs/dbraw/zinc/87/67/76/1068876776.db2.gz LMCVTZVUKBAPHT-CQSZACIVSA-N 0 1 456.341 1.466 20 5 JDBDMN O=C(CN1CC[C@@H](c2ccccn2)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001473424162 1069146380 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/nfs/dbraw/zinc/42/80/88/1069428088.db2.gz LXLQXPDHKQUSMW-LLVKDONJSA-N 0 1 453.848 1.657 20 5 JDBDMN COCC(=O)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCCCN2CCOCC2)CC1 ZINC001504530657 1071317390 /nfs/dbraw/zinc/31/73/90/1071317390.db2.gz LMKWRUDXKFLHLG-UHFFFAOYSA-N 0 1 487.561 1.261 20 5 JDBDMN COCCN1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@]2(O)CCO[C@@H]2C)C[C@H]1C ZINC001504910925 1071865747 /nfs/dbraw/zinc/86/57/47/1071865747.db2.gz OCXAEPBGLWSRIM-DRSNIGMVSA-N 0 1 460.535 1.550 20 5 JDBDMN Cc1nn(Cc2ccc(C(=O)N[C@@H]3CCN(CCN4CCOCC4)C3)cc2)c(C)c1[N+](=O)[O-] ZINC001465028594 1067730340 /nfs/dbraw/zinc/73/03/40/1067730340.db2.gz GZURCOXNYDFBJJ-OAQYLSRUSA-N 0 1 456.547 1.593 20 5 JDBDMN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N[C@H]1CN(Cc2ccccc2)CC[C@H]1CO ZINC001465954390 1067846271 /nfs/dbraw/zinc/84/62/71/1067846271.db2.gz GQMXMICZWXHPFL-HKUYNNGSSA-N 0 1 454.483 1.319 20 5 JDBDMN CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CC(C)(C)O)[C@@H](C)C1 ZINC001466927887 1067949217 /nfs/dbraw/zinc/94/92/17/1067949217.db2.gz ULVKDNAQZPWTQZ-YJBOKZPZSA-N 0 1 452.577 1.750 20 5 JDBDMN CN(C)[C@H](CNC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC001468099547 1068166939 /nfs/dbraw/zinc/16/69/39/1068166939.db2.gz NAWZEOGMZIPASL-QGZVFWFLSA-N 0 1 453.496 1.614 20 5 JDBDMN C[C@]1(NC(=O)C(F)(F)F)CCN(C(=O)NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC001469737883 1068576515 /nfs/dbraw/zinc/57/65/15/1068576515.db2.gz XUIJEYAFWGLDTJ-HNNXBMFYSA-N 0 1 452.411 1.221 20 5 JDBDMN O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN[C@@H](Cc2ccc(F)cc2)C1 ZINC001470640469 1068797259 /nfs/dbraw/zinc/79/72/59/1068797259.db2.gz NMEJKCIQQQVNJC-KRWDZBQOSA-N 0 1 450.492 1.445 20 5 JDBDMN CC(C)[C@H](NCC(=O)N1CCc2ccc([N+](=O)[O-])cc21)C(=O)N(C)Cc1nnc2n1CCC2 ZINC001473440401 1069150047 /nfs/dbraw/zinc/15/00/47/1069150047.db2.gz SUDCDRABBQSBRD-NRFANRHFSA-N 0 1 455.519 1.294 20 5 JDBDMN CC(C)[C@@H](NCC(=O)N1CCc2ccc([N+](=O)[O-])cc21)C(=O)N(C)Cc1nnc2n1CCC2 ZINC001473440402 1069150517 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