smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408564666 528136971 /nfs/dbraw/zinc/13/69/71/528136971.db2.gz DMAFQDSUZJHOMP-KGSLCBSSSA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408564666 528136975 /nfs/dbraw/zinc/13/69/75/528136975.db2.gz DMAFQDSUZJHOMP-KGSLCBSSSA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408564666 528136981 /nfs/dbraw/zinc/13/69/81/528136981.db2.gz DMAFQDSUZJHOMP-KGSLCBSSSA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408564666 528136984 /nfs/dbraw/zinc/13/69/84/528136984.db2.gz DMAFQDSUZJHOMP-KGSLCBSSSA-N 1 2 391.471 3.865 40 5 GHBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1cccc3ccccc31)[C@H]1CCC[N@@H+]12 ZINC000408566845 534803722 /nfs/dbraw/zinc/80/37/22/534803722.db2.gz PMPHGFYWKQPESJ-AZKZNFPZSA-N 1 2 399.450 3.894 40 5 GHBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1cccc3ccccc31)[C@H]1CCC[N@H+]12 ZINC000408566845 534803729 /nfs/dbraw/zinc/80/37/29/534803729.db2.gz PMPHGFYWKQPESJ-AZKZNFPZSA-N 1 2 399.450 3.894 40 5 GHBBLO O=[N+]([O-])c1ccc(CNc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)cc1 ZINC000329019288 898365869 /nfs/dbraw/zinc/36/58/69/898365869.db2.gz NVYMDWQELMGSCI-UHFFFAOYSA-N 1 2 389.459 3.862 40 5 GHBBLO O=[N+]([O-])c1cccc(CNc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)c1 ZINC000328961012 203766821 /nfs/dbraw/zinc/76/68/21/203766821.db2.gz AZYPQJYYIDXKDM-UHFFFAOYSA-N 1 2 389.459 3.862 40 5 GHBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408564668 528147353 /nfs/dbraw/zinc/14/73/53/528147353.db2.gz DMAFQDSUZJHOMP-ZZLPTCMGSA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408564668 528147359 /nfs/dbraw/zinc/14/73/59/528147359.db2.gz DMAFQDSUZJHOMP-ZZLPTCMGSA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408564668 528147365 /nfs/dbraw/zinc/14/73/65/528147365.db2.gz DMAFQDSUZJHOMP-ZZLPTCMGSA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408564668 528147369 /nfs/dbraw/zinc/14/73/69/528147369.db2.gz DMAFQDSUZJHOMP-ZZLPTCMGSA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)(C)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccncc2)[nH+]1 ZINC000328963782 898359656 /nfs/dbraw/zinc/35/96/56/898359656.db2.gz BRDDXJABDRFFSK-UHFFFAOYSA-N 1 2 378.436 3.691 40 5 GHBBLO CC[C@@H](C)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2ccccc2)[nH+]1 ZINC000329062736 529356552 /nfs/dbraw/zinc/35/65/52/529356552.db2.gz WYGIQERVCVLSEZ-OAHLLOKOSA-N 1 2 377.448 3.718 40 5 GHBBLO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc([NH+]2CCCCC2)cc1 ZINC000224959066 206032632 /nfs/dbraw/zinc/03/26/32/206032632.db2.gz DOKVRZRECOZCEE-UHFFFAOYSA-N 1 2 375.450 3.694 40 5 GHBBLO Cc1cccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C)CC2)c1C ZINC000057674828 136153785 /nfs/dbraw/zinc/15/37/85/136153785.db2.gz PIYYCFBEGLCPJK-GOSISDBHSA-N 1 2 396.491 3.669 40 5 GHBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408564667 528136351 /nfs/dbraw/zinc/13/63/51/528136351.db2.gz DMAFQDSUZJHOMP-OQLXKQOESA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408564667 528136355 /nfs/dbraw/zinc/13/63/55/528136355.db2.gz DMAFQDSUZJHOMP-OQLXKQOESA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408564667 528136361 /nfs/dbraw/zinc/13/63/61/528136361.db2.gz DMAFQDSUZJHOMP-OQLXKQOESA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408564667 528136365 /nfs/dbraw/zinc/13/63/65/528136365.db2.gz DMAFQDSUZJHOMP-OQLXKQOESA-N 1 2 391.471 3.865 40 5 GHBBLO CC[C@@H](C)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)[nH+]1 ZINC000328956504 898357423 /nfs/dbraw/zinc/35/74/23/898357423.db2.gz AGQCTVHJXAALBS-OAHLLOKOSA-N 1 2 377.448 3.718 40 5 GHBBLO CC[C@H](C)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2ccccc2)[nH+]1 ZINC000329062734 529702096 /nfs/dbraw/zinc/70/20/96/529702096.db2.gz WYGIQERVCVLSEZ-HNNXBMFYSA-N 1 2 377.448 3.718 40 5 GHBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1cccc3ccccc31)[C@@H]1CCC[N@@H+]12 ZINC000408566848 534803627 /nfs/dbraw/zinc/80/36/27/534803627.db2.gz PMPHGFYWKQPESJ-YCSHWKNNSA-N 1 2 399.450 3.894 40 5 GHBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1cccc3ccccc31)[C@@H]1CCC[N@H+]12 ZINC000408566848 534803631 /nfs/dbraw/zinc/80/36/31/534803631.db2.gz PMPHGFYWKQPESJ-YCSHWKNNSA-N 1 2 399.450 3.894 40 5 GHBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408564665 528147701 /nfs/dbraw/zinc/14/77/01/528147701.db2.gz DMAFQDSUZJHOMP-GNXKAVGDSA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408564665 528147704 /nfs/dbraw/zinc/14/77/04/528147704.db2.gz DMAFQDSUZJHOMP-GNXKAVGDSA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408564665 528147707 /nfs/dbraw/zinc/14/77/07/528147707.db2.gz DMAFQDSUZJHOMP-GNXKAVGDSA-N 1 2 391.471 3.865 40 5 GHBBLO CC(C)c1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408564665 528147714 /nfs/dbraw/zinc/14/77/14/528147714.db2.gz DMAFQDSUZJHOMP-GNXKAVGDSA-N 1 2 391.471 3.865 40 5 GHBBLO O=C(Oc1ccc2ccccc2c1C[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1 ZINC000025501103 207303858 /nfs/dbraw/zinc/30/38/58/207303858.db2.gz RKMVKMFTSFMHJQ-UHFFFAOYSA-N 1 2 392.411 3.799 40 5 GHBBLO CC[C@H](C)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000329047002 206241982 /nfs/dbraw/zinc/24/19/82/206241982.db2.gz UDSFIWZUEOYDIA-HNNXBMFYSA-N 1 2 377.448 3.718 40 5 GHBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1cccc3ccccc31)[C@@H]1CCC[N@@H+]12 ZINC000408566847 534803451 /nfs/dbraw/zinc/80/34/51/534803451.db2.gz PMPHGFYWKQPESJ-NXYDZRKXSA-N 1 2 399.450 3.894 40 5 GHBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1cccc3ccccc31)[C@@H]1CCC[N@H+]12 ZINC000408566847 534803468 /nfs/dbraw/zinc/80/34/68/534803468.db2.gz PMPHGFYWKQPESJ-NXYDZRKXSA-N 1 2 399.450 3.894 40 5 GHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(Cl)cc1Cl ZINC000408568169 231065465 /nfs/dbraw/zinc/06/54/65/231065465.db2.gz HVHOLRBHFAKIQS-ALJUPDBPSA-N 1 2 392.242 3.562 40 5 GHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(Cl)cc1Cl ZINC000408568174 231065250 /nfs/dbraw/zinc/06/52/50/231065250.db2.gz HVHOLRBHFAKIQS-QIEXRSSQSA-N 1 2 392.242 3.562 40 5 GHBBLO O=[N+]([O-])c1ccc(/C=C/c2nn3c(C[NH+]4CCCCCC4)nnc3s2)cc1 ZINC000071260616 570673433 /nfs/dbraw/zinc/67/34/33/570673433.db2.gz ILLRZRIXWQKBMV-JXMROGBWSA-N 1 2 384.465 3.640 40 5 GHBBLO O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000023379309 570322075 /nfs/dbraw/zinc/32/20/75/570322075.db2.gz XCESJWALVGXNBD-QPJJXVBHSA-N 1 2 385.851 3.719 40 5 GHBBLO O=C(Nc1cc2ncccc2c2cccnc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000408977526 231139937 /nfs/dbraw/zinc/13/99/37/231139937.db2.gz WKWKXFNLNHAADH-UHFFFAOYSA-N 1 2 384.443 3.532 40 5 GHBBLO CC(C)(C)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccnc2)[nH+]1 ZINC000329030748 209156864 /nfs/dbraw/zinc/15/68/64/209156864.db2.gz QFYCOOPSLANHCW-UHFFFAOYSA-N 1 2 378.436 3.691 40 5 GHBBLO CC(C)(C)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2ccncc2)[nH+]1 ZINC000329055424 209160200 /nfs/dbraw/zinc/16/02/00/209160200.db2.gz VNYKPKTZGFMDKS-UHFFFAOYSA-N 1 2 378.436 3.691 40 5 GHBBLO CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(C2CC2)[nH+]1 ZINC000328955123 898357773 /nfs/dbraw/zinc/35/77/73/898357773.db2.gz AADJWYNZBLLZJE-HNNXBMFYSA-N 1 2 391.859 3.510 40 5 GHBBLO O=C(NCCCn1cc[nH+]c1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000408574323 570384027 /nfs/dbraw/zinc/38/40/27/570384027.db2.gz HAAOBDZDHCGTGM-HMMYKYKNSA-N 1 2 376.416 3.538 40 5 GHBBLO CC(C)[C@@H](CO)Nc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(C2CC2)[nH+]1 ZINC000328955127 898357340 /nfs/dbraw/zinc/35/73/40/898357340.db2.gz AADJWYNZBLLZJE-OAHLLOKOSA-N 1 2 391.859 3.510 40 5 GHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(Cl)cc1Cl ZINC000408568171 231065683 /nfs/dbraw/zinc/06/56/83/231065683.db2.gz HVHOLRBHFAKIQS-NIYLMHBQSA-N 1 2 392.242 3.562 40 5 GHBBLO CC[C@H](C)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)[nH+]1 ZINC000328956503 898357373 /nfs/dbraw/zinc/35/73/73/898357373.db2.gz AGQCTVHJXAALBS-HNNXBMFYSA-N 1 2 377.448 3.718 40 5 GHBBLO CC1(C)NC(=N)NC(=[NH2+])N1c1cccc(/C=C\C=Cc2cccc([N+](=O)[O-])c2)c1 ZINC000004823782 570281167 /nfs/dbraw/zinc/28/11/67/570281167.db2.gz ZZVOXTZBGFEGTL-VHOZIDCHSA-N 1 2 390.447 3.507 40 5 GHBBLO CC[C@@H](C)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000329034241 209158299 /nfs/dbraw/zinc/15/82/99/209158299.db2.gz QWTGSVWSEDPFII-CYBMUJFWSA-N 1 2 381.411 3.989 40 5 GHBBLO O=C(Nc1cc2ccncc2c2ncccc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000006536988 917152670 /nfs/dbraw/zinc/15/26/70/917152670.db2.gz HSMLOOSTEWOILQ-UHFFFAOYSA-N 1 2 384.443 3.532 40 5 GHBBLO Cc1cc([N+](=O)[O-])cc(Br)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000575414950 570305907 /nfs/dbraw/zinc/30/59/07/570305907.db2.gz BJHWCWGGNHFYBF-UHFFFAOYSA-N 1 2 390.281 3.988 40 5 GHBBLO C[N@H+](Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1I ZINC000031689105 570820180 /nfs/dbraw/zinc/82/01/80/570820180.db2.gz TXTDVGMOXUZZHL-UHFFFAOYSA-N 1 2 382.201 3.831 40 5 GHBBLO C[N@@H+](Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1I ZINC000031689105 570820181 /nfs/dbraw/zinc/82/01/81/570820181.db2.gz TXTDVGMOXUZZHL-UHFFFAOYSA-N 1 2 382.201 3.831 40 5 GHBBLO O=[N+]([O-])c1ccccc1CNc1cc(-c2ccccc2)[nH+]c(NC2CCCC2)n1 ZINC000328960500 212090267 /nfs/dbraw/zinc/09/02/67/212090267.db2.gz AYMLMZGUOOOKJX-UHFFFAOYSA-N 1 2 389.459 3.862 40 5 GHBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1cccc3ccccc31)[C@H]1CCC[N@@H+]12 ZINC000408566846 534804354 /nfs/dbraw/zinc/80/43/54/534804354.db2.gz PMPHGFYWKQPESJ-GBAAUQCPSA-N 1 2 399.450 3.894 40 5 GHBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1cccc3ccccc31)[C@H]1CCC[N@H+]12 ZINC000408566846 534804357 /nfs/dbraw/zinc/80/43/57/534804357.db2.gz PMPHGFYWKQPESJ-GBAAUQCPSA-N 1 2 399.450 3.894 40 5 GHBBLO COc1ccc(Nc2cc(C3CC3)[nH+]c(NC3CCCCC3)n2)c([N+](=O)[O-])c1 ZINC000329050046 212095369 /nfs/dbraw/zinc/09/53/69/212095369.db2.gz USEPRVGJKFFZMF-UHFFFAOYSA-N 1 2 383.452 3.603 40 5 GHBBLO CC[C@@H](C)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000329047003 212095036 /nfs/dbraw/zinc/09/50/36/212095036.db2.gz UDSFIWZUEOYDIA-OAHLLOKOSA-N 1 2 377.448 3.718 40 5 GHBBLO CC(C)(C)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2ccncc2)[nH+]1 ZINC000329043662 898368869 /nfs/dbraw/zinc/36/88/69/898368869.db2.gz STLARPQIIXKHEI-UHFFFAOYSA-N 1 2 378.436 3.691 40 5 GHBBLO O=C(Nc1cc2cccnc2c2cccnc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000107830050 843203302 /nfs/dbraw/zinc/20/33/02/843203302.db2.gz PTULKDPOJTUMHD-UHFFFAOYSA-N 1 2 384.443 3.532 40 5 GHBBLO Cc1cccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C)CC2)c1C ZINC000057674825 136153828 /nfs/dbraw/zinc/15/38/28/136153828.db2.gz PIYYCFBEGLCPJK-SFHVURJKSA-N 1 2 396.491 3.669 40 5 GHBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(Cl)cc1Cl ZINC000408568177 231065026 /nfs/dbraw/zinc/06/50/26/231065026.db2.gz HVHOLRBHFAKIQS-YUFOMCJKSA-N 1 2 392.242 3.562 40 5 GHBBLO CC[C@H](C)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000329034243 212093667 /nfs/dbraw/zinc/09/36/67/212093667.db2.gz QWTGSVWSEDPFII-ZDUSSCGKSA-N 1 2 381.411 3.989 40 5 GHBBLO