smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1 ZINC000057110757 1199956338 /nfs/dbraw/zinc/95/63/38/1199956338.db2.gz FDTOFQZJZALUGI-AWEZNQCLSA-N 0 1 387.396 0.308 50 5 GCBAMN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC3[N+](=O)[O-])CC2)cc1OC ZINC000040114919 1200300427 /nfs/dbraw/zinc/30/04/27/1200300427.db2.gz RVDFFWAYWIHBMA-STQMWFEESA-N 0 1 399.425 0.202 50 5 GCBAMN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(C)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013945695 210098253 /nfs/dbraw/zinc/09/82/53/210098253.db2.gz IDAHLZADEZFGLR-CABCVRRESA-N 0 1 389.412 0.548 50 5 GCBAMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000040115105 530979577 /nfs/dbraw/zinc/97/95/77/530979577.db2.gz QZLTVBOEDCOEMC-ZWNOBZJWSA-N 0 1 375.353 0.463 50 5 GCBAMN COc1cc([C@H]2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc([N+](=O)[O-])c1O ZINC000020851451 210362487 /nfs/dbraw/zinc/36/24/87/210362487.db2.gz JRLJQUOEOXGODF-MRVPVSSYSA-N 0 1 376.325 0.181 50 5 GCBAMN Cc1nc(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)n[nH]1 ZINC000089497119 570455936 /nfs/dbraw/zinc/45/59/36/570455936.db2.gz OUXNZZRZBLBTHM-UHFFFAOYSA-N 0 1 396.429 0.697 50 5 GCBAMN Cc1nnc(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)[nH]1 ZINC000089497119 570455940 /nfs/dbraw/zinc/45/59/40/570455940.db2.gz OUXNZZRZBLBTHM-UHFFFAOYSA-N 0 1 396.429 0.697 50 5 GCBAMN O=c1c2cc3c(ccn(-c4nnc[nH]4)c3=O)nc2ccn1CCN1CCOCC1 ZINC000036359488 570563292 /nfs/dbraw/zinc/56/32/92/570563292.db2.gz GTXCAEWPNHZZAS-UHFFFAOYSA-N 0 1 393.407 0.151 50 5 GCBAMN O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCC1(N2CCOCC2)CCCCC1 ZINC000031672266 570819754 /nfs/dbraw/zinc/81/97/54/570819754.db2.gz LOAXTXCMRWOJGM-UHFFFAOYSA-N 0 1 378.429 0.908 50 5 GCBAMN CS(=O)(=O)c1ccc(N2CCC(O)(CN3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000096003735 136183219 /nfs/dbraw/zinc/18/32/19/136183219.db2.gz NLSWVJHCHCFWKV-UHFFFAOYSA-N 0 1 399.469 0.662 50 5 GCBAMN O=c1[nH]/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)[nH]/c1=C/c1cccc([N+](=O)[O-])c1 ZINC000004838704 570306536 /nfs/dbraw/zinc/30/65/36/570306536.db2.gz PWNGPZUJGFNYEJ-KAVGSWPWSA-N 0 1 380.316 0.537 50 5 GCBAMN CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C(=O)[N-]C1=S ZINC000247963337 570432220 /nfs/dbraw/zinc/43/22/20/570432220.db2.gz GFSNSRSUEWGIEA-DYVFJYSZSA-N 0 1 389.437 0.131 50 5 GCBAMN CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@@H]32)C(=O)[N-]C1=S ZINC000247963337 570432223 /nfs/dbraw/zinc/43/22/23/570432223.db2.gz GFSNSRSUEWGIEA-DYVFJYSZSA-N 0 1 389.437 0.131 50 5 GCBAMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000040115793 1200300325 /nfs/dbraw/zinc/30/03/25/1200300325.db2.gz NMSDIKJEMVKDCM-KOLCDFICSA-N 0 1 397.438 0.189 50 5 GCBAMN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013945696 210097146 /nfs/dbraw/zinc/09/71/46/210097146.db2.gz IDAHLZADEZFGLR-GJZGRUSLSA-N 0 1 389.412 0.548 50 5 GCBAMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000040115101 530979862 /nfs/dbraw/zinc/97/98/62/530979862.db2.gz QZLTVBOEDCOEMC-MFKMUULPSA-N 0 1 375.353 0.463 50 5 GCBAMN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC3[N+](=O)[O-])CC2)cc1OC ZINC000040114921 1200300473 /nfs/dbraw/zinc/30/04/73/1200300473.db2.gz RVDFFWAYWIHBMA-CHWSQXEVSA-N 0 1 399.425 0.202 50 5 GCBAMN CNS(=O)(=O)c1ccc(NCC(C)(C)N2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000025060667 570709956 /nfs/dbraw/zinc/70/99/56/570709956.db2.gz OHGDQNSMBFBYCA-UHFFFAOYSA-N 0 1 385.490 0.941 50 5 GCBAMN O=C([C@H]1CC1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000040115800 1200300644 /nfs/dbraw/zinc/30/06/44/1200300644.db2.gz NMSDIKJEMVKDCM-GXSJLCMTSA-N 0 1 397.438 0.189 50 5 GCBAMN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC3[N+](=O)[O-])CC2)cc1OC ZINC000040114918 204874403 /nfs/dbraw/zinc/87/44/03/204874403.db2.gz RVDFFWAYWIHBMA-OLZOCXBDSA-N 0 1 399.425 0.202 50 5 GCBAMN Cn1c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2n(C)c(=O)c1=O ZINC000102476850 570848851 /nfs/dbraw/zinc/84/88/51/570848851.db2.gz XBODITZVHWFZBW-UHFFFAOYSA-N 0 1 390.377 0.946 50 5 GCBAMN Cc1nnc(C)n1-n1ccc2nc3ccn(-c4nnc[nH]4)c(=O)c3cc2c1=O ZINC000040286461 570597490 /nfs/dbraw/zinc/59/74/90/570597490.db2.gz OOMBENWKVWVHOT-UHFFFAOYSA-N 0 1 375.352 0.338 50 5 GCBAMN CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C(=O)[N-]C1=S ZINC000015023540 570713600 /nfs/dbraw/zinc/71/36/00/570713600.db2.gz GFSNSRSUEWGIEA-GUYCJALGSA-N 0 1 389.437 0.971 50 5 GCBAMN CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@H]32)C(=O)[N-]C1=S ZINC000015023540 570713602 /nfs/dbraw/zinc/71/36/02/570713602.db2.gz GFSNSRSUEWGIEA-GUYCJALGSA-N 0 1 389.437 0.971 50 5 GCBAMN Nc1ncnc2c1ncn2CCCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000058003659 136154199 /nfs/dbraw/zinc/15/41/99/136154199.db2.gz JNAQIPGWZUBGQY-UHFFFAOYSA-N 0 1 383.416 0.924 50 5 GCBAMN Cc1n[nH]c(-n2ccc3nc4ccn(-n5c(C)nnc5C)c(=O)c4cc3c2=O)n1 ZINC000040288345 570597932 /nfs/dbraw/zinc/59/79/32/570597932.db2.gz LMPBNJPVUFFHBQ-UHFFFAOYSA-N 0 1 389.379 0.647 50 5 GCBAMN CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C(=O)[N-]C1=S ZINC000247963332 206280802 /nfs/dbraw/zinc/28/08/02/206280802.db2.gz GFSNSRSUEWGIEA-CXAGYDPISA-N 0 1 389.437 0.131 50 5 GCBAMN CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@@H]32)C(=O)[N-]C1=S ZINC000247963332 206280804 /nfs/dbraw/zinc/28/08/04/206280804.db2.gz GFSNSRSUEWGIEA-CXAGYDPISA-N 0 1 389.437 0.131 50 5 GCBAMN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013945694 221294347 /nfs/dbraw/zinc/29/43/47/221294347.db2.gz IDAHLZADEZFGLR-LSDHHAIUSA-N 0 1 389.412 0.548 50 5 GCBAMN CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C(=O)[N-]C1=S ZINC000033821855 570421631 /nfs/dbraw/zinc/42/16/31/570421631.db2.gz GFSNSRSUEWGIEA-SUMWQHHRSA-N 0 1 389.437 0.971 50 5 GCBAMN CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@H]32)C(=O)[N-]C1=S ZINC000033821855 570421633 /nfs/dbraw/zinc/42/16/33/570421633.db2.gz GFSNSRSUEWGIEA-SUMWQHHRSA-N 0 1 389.437 0.971 50 5 GCBAMN Cc1ccc(S(=O)(=O)NCCNC(=O)CN2CCCCC2)cc1[N+](=O)[O-] ZINC000005342772 570557477 /nfs/dbraw/zinc/55/74/77/570557477.db2.gz NDTYUGYIKBTLAL-UHFFFAOYSA-N 0 1 384.458 0.784 50 5 GCBAMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000040115797 1200300116 /nfs/dbraw/zinc/30/01/16/1200300116.db2.gz NMSDIKJEMVKDCM-MWLCHTKSSA-N 0 1 397.438 0.189 50 5 GCBAMN O=C([C@H]1CC1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000040115107 530979643 /nfs/dbraw/zinc/97/96/43/530979643.db2.gz QZLTVBOEDCOEMC-GXFFZTMASA-N 0 1 375.353 0.463 50 5 GCBAMN CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2C1 ZINC000245327318 212134185 /nfs/dbraw/zinc/13/41/85/212134185.db2.gz OFMVHXRWZWKHGH-RDTXWAMCSA-N 0 1 387.396 0.560 50 5 GCBAMN CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2C1 ZINC000245327318 212134187 /nfs/dbraw/zinc/13/41/87/212134187.db2.gz OFMVHXRWZWKHGH-RDTXWAMCSA-N 0 1 387.396 0.560 50 5 GCBAMN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(C)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013945693 221294632 /nfs/dbraw/zinc/29/46/32/221294632.db2.gz IDAHLZADEZFGLR-HUUCEWRRSA-N 0 1 389.412 0.548 50 5 GCBAMN O=C(Cc1ccccc1[N+](=O)[O-])N1CCc2n[nH]c(C(=O)N3CCOCC3)c2C1 ZINC000034797143 570799461 /nfs/dbraw/zinc/79/94/61/570799461.db2.gz HBNAHOAPBWDZTH-UHFFFAOYSA-N 0 1 399.407 0.918 50 5 GCBAMN O=C([C@H]1CC1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000040115103 530979822 /nfs/dbraw/zinc/97/98/22/530979822.db2.gz QZLTVBOEDCOEMC-GWCFXTLKSA-N 0 1 375.353 0.463 50 5 GCBAMN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC3[N+](=O)[O-])CC2)cc1OC ZINC000040114923 207342457 /nfs/dbraw/zinc/34/24/57/207342457.db2.gz RVDFFWAYWIHBMA-QWHCGFSZSA-N 0 1 399.425 0.202 50 5 GCBAMN CN1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 ZINC000086053418 136175428 /nfs/dbraw/zinc/17/54/28/136175428.db2.gz FDTOFQZJZALUGI-CQSZACIVSA-N 0 1 387.396 0.308 50 5 GCBAMN O=c1[nH]/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)[nH]/c1=C/c1ccc([N+](=O)[O-])cc1 ZINC000022341008 1185455971 /nfs/dbraw/zinc/45/59/71/1185455971.db2.gz LOSNRJCFOKIHOY-KAVGSWPWSA-N 0 1 380.316 0.537 50 5 GCBAMN CN(C)CCNS(=O)(=O)c1ccc(N2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000009130427 1200323431 /nfs/dbraw/zinc/32/34/31/1200323431.db2.gz DGFYERWNEMHOOX-UHFFFAOYSA-N 0 1 399.473 0.136 50 5 GCBAMN CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2C1 ZINC000245327315 206281934 /nfs/dbraw/zinc/28/19/34/206281934.db2.gz OFMVHXRWZWKHGH-KDOFPFPSSA-N 0 1 387.396 0.560 50 5 GCBAMN CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2C1 ZINC000245327315 206281937 /nfs/dbraw/zinc/28/19/37/206281937.db2.gz OFMVHXRWZWKHGH-KDOFPFPSSA-N 0 1 387.396 0.560 50 5 GCBAMN CNC(=O)c1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2NCCO)cn1C ZINC000031668359 207384761 /nfs/dbraw/zinc/38/47/61/207384761.db2.gz KWBVDCTVYUNHBU-UHFFFAOYSA-N 0 1 397.413 0.498 50 5 GCBAMN O=C([C@H]1CC1[N+](=O)[O-])N1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000040115795 1200300765 /nfs/dbraw/zinc/30/07/65/1200300765.db2.gz NMSDIKJEMVKDCM-ONGXEEELSA-N 0 1 397.438 0.189 50 5 GCBAMN