smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH2+]=C1c2ccccc2CN1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000021487107 182274750 /nfs/dbraw/zinc/27/47/50/182274750.db2.gz CQFBGNLOVVLVPX-UHFFFAOYSA-N 1 2 321.258 3.959 50 5 DHBALO Cc1ncsc1C[N@@H+](C)Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000174854385 337383534 /nfs/dbraw/zinc/38/35/34/337383534.db2.gz XCQWPMKGMHWWDS-UHFFFAOYSA-N 1 2 311.794 3.645 50 5 DHBALO Cc1ncsc1C[N@H+](C)Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000174854385 337383535 /nfs/dbraw/zinc/38/35/35/337383535.db2.gz XCQWPMKGMHWWDS-UHFFFAOYSA-N 1 2 311.794 3.645 50 5 DHBALO Cc1[nH+]cc(-c2nnc3c4ccccc4c4ccccc4n23)n1C ZINC000032603564 563443508 /nfs/dbraw/zinc/44/35/08/563443508.db2.gz MEBGBIQQKZAXCD-UHFFFAOYSA-N 1 2 313.364 3.745 50 5 DHBALO O=[N+]([O-])c1ccc(NCCc2[nH]c3ccccc3[nH+]2)c(Cl)c1 ZINC000003878106 181051452 /nfs/dbraw/zinc/05/14/52/181051452.db2.gz BGAGBDAFWIXVCJ-UHFFFAOYSA-N 1 2 316.748 3.779 50 5 DHBALO O=[N+]([O-])c1cc(C[N@@H+]2CCc3ccccc3C2)ccc1Cl ZINC000019536369 182129055 /nfs/dbraw/zinc/12/90/55/182129055.db2.gz TXCKGTQOQKNTCU-UHFFFAOYSA-N 1 2 302.761 3.807 50 5 DHBALO O=[N+]([O-])c1cc(C[N@H+]2CCc3ccccc3C2)ccc1Cl ZINC000019536369 182129056 /nfs/dbraw/zinc/12/90/56/182129056.db2.gz TXCKGTQOQKNTCU-UHFFFAOYSA-N 1 2 302.761 3.807 50 5 DHBALO O=[N+]([O-])c1cc(NCc2cn3ccccc3[nH+]2)ccc1Cl ZINC000012360589 563723133 /nfs/dbraw/zinc/72/31/33/563723133.db2.gz FHXFVZOMESKKRL-UHFFFAOYSA-N 1 2 302.721 3.508 50 5 DHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nc2ccccc2o1 ZINC000024862744 182393306 /nfs/dbraw/zinc/39/33/06/182393306.db2.gz PFOKFPCOBLGEMI-GFCCVEGCSA-N 1 2 311.341 3.929 50 5 DHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nc2ccccc2o1 ZINC000024862744 182393308 /nfs/dbraw/zinc/39/33/08/182393308.db2.gz PFOKFPCOBLGEMI-GFCCVEGCSA-N 1 2 311.341 3.929 50 5 DHBALO Cc1cc(N2CCC[C@H](C)C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000058356982 563944262 /nfs/dbraw/zinc/94/42/62/563944262.db2.gz TVCWIQPBYUWYRR-LBPRGKRZSA-N 1 2 312.373 3.597 50 5 DHBALO Cc1cc(N2CCC[C@@H](C)C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000058356983 563944265 /nfs/dbraw/zinc/94/42/65/563944265.db2.gz TVCWIQPBYUWYRR-GFCCVEGCSA-N 1 2 312.373 3.597 50 5 DHBALO CC(=O)c1ccc(-n2c[nH+]c3cc(C)c(C)cc32)c([N+](=O)[O-])c1 ZINC000008051960 563946498 /nfs/dbraw/zinc/94/64/98/563946498.db2.gz DZSLGHOXDOAIOU-UHFFFAOYSA-N 1 2 309.325 3.753 50 5 DHBALO COCCCn1c(C)c(C)c2c1nc(C)n1c3ccccc3[nH+]c21 ZINC000006665659 181367250 /nfs/dbraw/zinc/36/72/50/181367250.db2.gz BPHBADYHUAWAFE-UHFFFAOYSA-N 1 2 322.412 3.799 50 5 DHBALO O=[N+]([O-])c1ccc(Sc2[nH+]cc3ccccn32)c2ccncc21 ZINC000025370976 563787563 /nfs/dbraw/zinc/78/75/63/563787563.db2.gz WMADQCKSTCRXRM-UHFFFAOYSA-N 1 2 322.349 3.942 50 5 DHBALO CCc1nc2c(c(C)c(C)n2CCOC)c2[nH+]c3ccccc3n21 ZINC000006665677 181367452 /nfs/dbraw/zinc/36/74/52/181367452.db2.gz NJKVQJMSLMYVRX-UHFFFAOYSA-N 1 2 322.412 3.663 50 5 DHBALO Cc1ccc([C@@H](C)c2c(C)c([N+](=O)[O-])cc(C)c2[N+](=O)[O-])c[nH+]1 ZINC000004713635 181140768 /nfs/dbraw/zinc/14/07/68/181140768.db2.gz MJPYHZZWNGRGOF-LLVKDONJSA-N 1 2 315.329 3.975 50 5 DHBALO CCn1ccnc1[C@H]1CCCC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000281158330 563932170 /nfs/dbraw/zinc/93/21/70/563932170.db2.gz PMNGHCYDSBWIFY-MRXNPFEDSA-N 1 2 314.389 3.538 50 5 DHBALO CCn1ccnc1[C@H]1CCCC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000281158330 563932171 /nfs/dbraw/zinc/93/21/71/563932171.db2.gz PMNGHCYDSBWIFY-MRXNPFEDSA-N 1 2 314.389 3.538 50 5 DHBALO Cn1cc[nH+]c1[C@H](Nc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000012579781 181778644 /nfs/dbraw/zinc/77/86/44/181778644.db2.gz PWSPGKJRRVXCBX-MRXNPFEDSA-N 1 2 308.341 3.530 50 5 DHBALO O=[N+]([O-])c1ccc(NCc2cn3ccccc3[nH+]2)c(Cl)c1 ZINC000009319519 563955179 /nfs/dbraw/zinc/95/51/79/563955179.db2.gz LCYGNPRCDOWNRE-UHFFFAOYSA-N 1 2 302.721 3.508 50 5 DHBALO Cc1ccc(NC(=O)c2c(Cl)cccc2[N+](=O)[O-])c(C)[nH+]1 ZINC000121554131 563869512 /nfs/dbraw/zinc/86/95/12/563869512.db2.gz NCQGVCKIZCZLOI-UHFFFAOYSA-N 1 2 305.721 3.512 50 5 DHBALO CCOc1ccc([NH2+]CCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000670421871 563941300 /nfs/dbraw/zinc/94/13/00/563941300.db2.gz SXZVCRBHFOICMR-UHFFFAOYSA-N 1 2 314.341 3.678 50 5 DHBALO Cc1ccc([C@H](C)c2c(C)c([N+](=O)[O-])cc(C)c2[N+](=O)[O-])c[nH+]1 ZINC000004713636 181141096 /nfs/dbraw/zinc/14/10/96/181141096.db2.gz MJPYHZZWNGRGOF-NSHDSACASA-N 1 2 315.329 3.975 50 5 DHBALO CNc1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2)[nH+]c1C ZINC000000352213 563590008 /nfs/dbraw/zinc/59/00/08/563590008.db2.gz ZQHVIMHCHJILHG-UHFFFAOYSA-N 1 2 308.341 3.798 50 5 DHBALO Cc1ccc([C@@H](C)[NH2+]Cc2coc(C(C)C)n2)cc1[N+](=O)[O-] ZINC000253429928 563925393 /nfs/dbraw/zinc/92/53/93/563925393.db2.gz OXBKPILYZPUCEZ-GFCCVEGCSA-N 1 2 303.362 3.865 50 5 DHBALO O=[N+]([O-])c1ccccc1C[N@@H+]1CCCC[C@H]1c1nccs1 ZINC000195369581 201384605 /nfs/dbraw/zinc/38/46/05/201384605.db2.gz WXPVHELCIUVDPZ-AWEZNQCLSA-N 1 2 303.387 3.779 50 5 DHBALO O=[N+]([O-])c1ccccc1C[N@H+]1CCCC[C@H]1c1nccs1 ZINC000195369581 201384607 /nfs/dbraw/zinc/38/46/07/201384607.db2.gz WXPVHELCIUVDPZ-AWEZNQCLSA-N 1 2 303.387 3.779 50 5 DHBALO Cc1c(C)n(C[C@@H]2CCCO2)c2ncn3c4ccccc4[nH+]c3c12 ZINC000006664992 181367350 /nfs/dbraw/zinc/36/73/50/181367350.db2.gz SLRVVKNXSBSUAA-AWEZNQCLSA-N 1 2 320.396 3.633 50 5 DHBALO Cc1ccc([C@H](C)[NH2+]Cc2coc(C(C)C)n2)cc1[N+](=O)[O-] ZINC000253429932 563925359 /nfs/dbraw/zinc/92/53/59/563925359.db2.gz OXBKPILYZPUCEZ-LBPRGKRZSA-N 1 2 303.362 3.865 50 5 DHBALO Cc1c(C)n(C[C@H]2CCCO2)c2ncn3c4ccccc4[nH+]c3c12 ZINC000006664994 181367199 /nfs/dbraw/zinc/36/71/99/181367199.db2.gz SLRVVKNXSBSUAA-CQSZACIVSA-N 1 2 320.396 3.633 50 5 DHBALO C[C@@H]1C[N@H+](Cc2csc([N+](=O)[O-])c2)C[C@@H](c2ccccc2)O1 ZINC000063587633 184285403 /nfs/dbraw/zinc/28/54/03/184285403.db2.gz IDIFVISGSORTQY-DOMZBBRYSA-N 1 2 318.398 3.618 50 5 DHBALO C[C@@H]1C[N@@H+](Cc2csc([N+](=O)[O-])c2)C[C@@H](c2ccccc2)O1 ZINC000063587633 184285405 /nfs/dbraw/zinc/28/54/05/184285405.db2.gz IDIFVISGSORTQY-DOMZBBRYSA-N 1 2 318.398 3.618 50 5 DHBALO O=[N+]([O-])c1ccc(Cl)c(C[N@@H+]2CCc3ccccc3C2)c1 ZINC000019537656 182129059 /nfs/dbraw/zinc/12/90/59/182129059.db2.gz HMGBGNSVQQIZEV-UHFFFAOYSA-N 1 2 302.761 3.807 50 5 DHBALO O=[N+]([O-])c1ccc(Cl)c(C[N@H+]2CCc3ccccc3C2)c1 ZINC000019537656 182129060 /nfs/dbraw/zinc/12/90/60/182129060.db2.gz HMGBGNSVQQIZEV-UHFFFAOYSA-N 1 2 302.761 3.807 50 5 DHBALO C[C@@H]1C[N@H+](Cc2csc([N+](=O)[O-])c2)C[C@H](c2ccccc2)O1 ZINC000070696050 563957181 /nfs/dbraw/zinc/95/71/81/563957181.db2.gz IDIFVISGSORTQY-IUODEOHRSA-N 1 2 318.398 3.618 50 5 DHBALO C[C@@H]1C[N@@H+](Cc2csc([N+](=O)[O-])c2)C[C@H](c2ccccc2)O1 ZINC000070696050 563957182 /nfs/dbraw/zinc/95/71/82/563957182.db2.gz IDIFVISGSORTQY-IUODEOHRSA-N 1 2 318.398 3.618 50 5 DHBALO O=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@@]1([NH+]1CCCC1)O2 ZINC000019904340 182162284 /nfs/dbraw/zinc/16/22/84/182162284.db2.gz KVFKCSNCZVQICP-QGZVFWFLSA-N 1 2 300.358 3.737 50 5 DHBALO Cc1cccn2cc(COc3ccc([N+](=O)[O-])cc3Cl)[nH+]c12 ZINC000009909303 563909045 /nfs/dbraw/zinc/90/90/45/563909045.db2.gz PUYOWALERBOKDS-UHFFFAOYSA-N 1 2 317.732 3.783 50 5 DHBALO CCn1ccnc1[C@@H]1CCCC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000281158326 563932113 /nfs/dbraw/zinc/93/21/13/563932113.db2.gz PMNGHCYDSBWIFY-INIZCTEOSA-N 1 2 314.389 3.538 50 5 DHBALO CCn1ccnc1[C@@H]1CCCC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000281158326 563932114 /nfs/dbraw/zinc/93/21/14/563932114.db2.gz PMNGHCYDSBWIFY-INIZCTEOSA-N 1 2 314.389 3.538 50 5 DHBALO CCn1c2cc(F)c(F)cc2[nH+]c1Cc1ccc([N+](=O)[O-])cc1 ZINC000005586175 563624317 /nfs/dbraw/zinc/62/43/17/563624317.db2.gz FFRRBZOXDVXRGM-UHFFFAOYSA-N 1 2 317.295 3.833 50 5 DHBALO CCc1nc([C@@H](C)[NH2+]Cc2cccc([N+](=O)[O-])c2C)cs1 ZINC000184716683 568417698 /nfs/dbraw/zinc/41/76/98/568417698.db2.gz WBTBMHWIHHVFCB-LLVKDONJSA-N 1 2 305.403 3.773 50 5 DHBALO O=[N+]([O-])c1ccc(Cl)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000019537608 182129152 /nfs/dbraw/zinc/12/91/52/182129152.db2.gz CBVVLVWQHUMJQV-UHFFFAOYSA-N 1 2 302.761 3.807 50 5 DHBALO O=[N+]([O-])c1ccc(Cl)cc1C[N@H+]1CCc2ccccc2C1 ZINC000019537608 182129153 /nfs/dbraw/zinc/12/91/53/182129153.db2.gz CBVVLVWQHUMJQV-UHFFFAOYSA-N 1 2 302.761 3.807 50 5 DHBALO Cc1cc(N2CCCCCC2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000058356968 184108334 /nfs/dbraw/zinc/10/83/34/184108334.db2.gz HZQZQYZITAQFKD-UHFFFAOYSA-N 1 2 312.373 3.741 50 5 DHBALO O=[N+]([O-])c1ccccc1N[C@@H](Cc1c[nH]c[nH+]1)Cc1ccccc1 ZINC000089830168 563911472 /nfs/dbraw/zinc/91/14/72/563911472.db2.gz FZAYKIZEUDREDX-OAHLLOKOSA-N 1 2 322.368 3.584 50 5 DHBALO O=[N+]([O-])c1ccccc1N[C@@H](Cc1c[nH+]c[nH]1)Cc1ccccc1 ZINC000089830168 563911473 /nfs/dbraw/zinc/91/14/73/563911473.db2.gz FZAYKIZEUDREDX-OAHLLOKOSA-N 1 2 322.368 3.584 50 5 DHBALO O=[N+]([O-])c1ccccc1N[C@H](Cc1c[nH]c[nH+]1)Cc1ccccc1 ZINC000089830167 563911525 /nfs/dbraw/zinc/91/15/25/563911525.db2.gz FZAYKIZEUDREDX-HNNXBMFYSA-N 1 2 322.368 3.584 50 5 DHBALO O=[N+]([O-])c1ccccc1N[C@H](Cc1c[nH+]c[nH]1)Cc1ccccc1 ZINC000089830167 563911526 /nfs/dbraw/zinc/91/15/26/563911526.db2.gz FZAYKIZEUDREDX-HNNXBMFYSA-N 1 2 322.368 3.584 50 5 DHBALO O=[N+]([O-])c1ccccc1C[N@@H+]1CCCC[C@@H]1c1nccs1 ZINC000195369572 201385523 /nfs/dbraw/zinc/38/55/23/201385523.db2.gz WXPVHELCIUVDPZ-CQSZACIVSA-N 1 2 303.387 3.779 50 5 DHBALO O=[N+]([O-])c1ccccc1C[N@H+]1CCCC[C@@H]1c1nccs1 ZINC000195369572 201385526 /nfs/dbraw/zinc/38/55/26/201385526.db2.gz WXPVHELCIUVDPZ-CQSZACIVSA-N 1 2 303.387 3.779 50 5 DHBALO COc1cccc2c(Nc3cccc([N+](=O)[O-])c3)cc(C)[nH+]c12 ZINC000000142064 563572695 /nfs/dbraw/zinc/57/26/95/563572695.db2.gz ZPIHCZCRQHHROA-UHFFFAOYSA-N 1 2 309.325 3.626 50 5 DHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nc2ccccc2o1 ZINC000024862747 182393052 /nfs/dbraw/zinc/39/30/52/182393052.db2.gz PFOKFPCOBLGEMI-LBPRGKRZSA-N 1 2 311.341 3.929 50 5 DHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nc2ccccc2o1 ZINC000024862747 182393054 /nfs/dbraw/zinc/39/30/54/182393054.db2.gz PFOKFPCOBLGEMI-LBPRGKRZSA-N 1 2 311.341 3.929 50 5 DHBALO O=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@]1([NH+]1CCCC1)O2 ZINC000019904338 182162190 /nfs/dbraw/zinc/16/21/90/182162190.db2.gz KVFKCSNCZVQICP-KRWDZBQOSA-N 1 2 300.358 3.737 50 5 DHBALO Cn1c(-c2ccccc2)cn2cc(-c3cccc([N+](=O)[O-])c3)[nH+]c12 ZINC000000819503 563721438 /nfs/dbraw/zinc/72/14/38/563721438.db2.gz MSIXAFWSVODTAC-UHFFFAOYSA-N 1 2 318.336 3.915 50 5 DHBALO C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1[nH]cc[nH+]1 ZINC000139889504 186024509 /nfs/dbraw/zinc/02/45/09/186024509.db2.gz NFCVHHMSTPEARK-SSDOTTSWSA-N 1 2 300.240 3.510 50 5 DHBALO C[C@H]1C[N@H+](Cc2csc([N+](=O)[O-])c2)C[C@@H](c2ccccc2)O1 ZINC000229775825 563831376 /nfs/dbraw/zinc/83/13/76/563831376.db2.gz IDIFVISGSORTQY-WFASDCNBSA-N 1 2 318.398 3.618 50 5 DHBALO C[C@H]1C[N@@H+](Cc2csc([N+](=O)[O-])c2)C[C@@H](c2ccccc2)O1 ZINC000229775825 563831380 /nfs/dbraw/zinc/83/13/80/563831380.db2.gz IDIFVISGSORTQY-WFASDCNBSA-N 1 2 318.398 3.618 50 5 DHBALO C[C@H]1C[N@H+](Cc2csc([N+](=O)[O-])c2)C[C@H](c2ccccc2)O1 ZINC000070696051 563957226 /nfs/dbraw/zinc/95/72/26/563957226.db2.gz IDIFVISGSORTQY-SWLSCSKDSA-N 1 2 318.398 3.618 50 5 DHBALO C[C@H]1C[N@@H+](Cc2csc([N+](=O)[O-])c2)C[C@H](c2ccccc2)O1 ZINC000070696051 563957227 /nfs/dbraw/zinc/95/72/27/563957227.db2.gz IDIFVISGSORTQY-SWLSCSKDSA-N 1 2 318.398 3.618 50 5 DHBALO CCc1nc([C@H](C)[NH2+]Cc2cccc([N+](=O)[O-])c2C)cs1 ZINC000184716702 568417704 /nfs/dbraw/zinc/41/77/04/568417704.db2.gz WBTBMHWIHHVFCB-NSHDSACASA-N 1 2 305.403 3.773 50 5 DHBALO CCn1c2ccccc2n2cc(-c3ccc([N+](=O)[O-])cc3)[nH+]c21 ZINC000000273008 180744656 /nfs/dbraw/zinc/74/46/56/180744656.db2.gz KGBMVTBXAZWXOK-UHFFFAOYSA-N 1 2 306.325 3.884 50 5 DHBALO CCOc1ccc([NH2+]CCC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002521013 563917272 /nfs/dbraw/zinc/91/72/72/563917272.db2.gz HASKCLGWNBZICV-UHFFFAOYSA-N 1 2 314.341 3.678 50 5 DHBALO O=[N+]([O-])c1ccc(N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)cc1 ZINC000029527972 563941302 /nfs/dbraw/zinc/94/13/02/563941302.db2.gz ZYEXIEDMVHZCKF-UHFFFAOYSA-N 1 2 322.368 3.855 50 5 DHBALO Cc1[nH]c2cc3c(cc2[nH+]1)nc1c2cccc4cccc(c(=O)n31)c42 ZINC000004813249 181155384 /nfs/dbraw/zinc/15/53/84/181155384.db2.gz UPJUPRXOMWMLSJ-UHFFFAOYSA-N 1 2 324.343 3.777 50 5 DHBALO O=[N+]([O-])c1ccccc1NCCNc1ccc2ccccc2[nH+]1 ZINC000038426858 331675715 /nfs/dbraw/zinc/67/57/15/331675715.db2.gz KMGUVNRCTJWBCK-UHFFFAOYSA-N 1 2 308.341 3.667 50 5 DHBALO