smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164982162 722107125 /nfs/dbraw/zinc/10/71/25/722107125.db2.gz MZHOEALNAGHFAG-WMZHIEFXSA-N 0 3 433.512 3.574 20 5 IHBDHN COc1ccc(C[C@](C)(CO)NCc2cc([N+](=O)[O-])ccc2C(F)(F)F)cc1OC ZINC001176597700 1126150348 /nfs/dbraw/zinc/15/03/48/1126150348.db2.gz IBFZAOQIMWFEKZ-LJQANCHMSA-N 0 3 428.407 3.714 20 5 IHBDHN COc1ccc(C[C@@](C)(CO)NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC ZINC001308513620 1126167747 /nfs/dbraw/zinc/16/77/47/1126167747.db2.gz OYGFIHBULNKYTO-QHCPKHFHSA-N 0 3 426.469 3.955 20 5 IHBDHN O=[N+]([O-])c1cc2c(Cl)ncnc2cc1N1CCN2C[C@H](Oc3cccc(F)c3)C[C@@H]2C1 ZINC001164898622 721523638 /nfs/dbraw/zinc/52/36/38/721523638.db2.gz JKKGCTVLGXLLOF-GDBMZVCRSA-N 0 3 443.866 3.672 20 5 IHBDHN O=[N+]([O-])c1cc2c(Cl)ncnc2c(N2CCN3C[C@@H](Oc4cccc(F)c4)C[C@H]3C2)c1 ZINC001164906752 721566832 /nfs/dbraw/zinc/56/68/32/721566832.db2.gz KQLVNINHXJXWIX-RDJZCZTQSA-N 0 3 443.866 3.672 20 5 IHBDHN COc1cc(CN[C@H](CO)Cc2ccccc2C)c([N+](=O)[O-])cc1OCC(F)(F)F ZINC001474114996 1126201928 /nfs/dbraw/zinc/20/19/28/1126201928.db2.gz TUDMZRIMQRQIOK-INIZCTEOSA-N 0 3 428.407 3.546 20 5 IHBDHN CCc1cc(N2CC[C@H]3[C@H]2CCN3Cc2cccnc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164732065 720456315 /nfs/dbraw/zinc/45/63/15/720456315.db2.gz MXGFMMWUGFDEGM-FCHUYYIVSA-N 0 3 430.512 3.862 20 5 IHBDHN O=[N+]([O-])c1c(Cl)ccc2nc(N3CCN4C[C@@H](OCc5cccnc5)C[C@H]4C3)ccc21 ZINC001164867429 721102915 /nfs/dbraw/zinc/10/29/15/721102915.db2.gz YKYGWIDOUGHKBC-IRXDYDNUSA-N 0 3 439.903 3.671 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)nc1-c1ccccc1 ZINC001164872651 721184169 /nfs/dbraw/zinc/18/41/69/721184169.db2.gz HZZJUIIRRVQHMF-NHCUHLMSSA-N 0 3 431.496 3.532 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CCN3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc1-c1ccc(F)cc1 ZINC001164867883 721187337 /nfs/dbraw/zinc/18/73/37/721187337.db2.gz IXBYXVXWKMYTQJ-SFTDATJTSA-N 0 3 449.486 3.671 20 5 IHBDHN Cc1cc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164982146 722106977 /nfs/dbraw/zinc/10/69/77/722106977.db2.gz MZHOEALNAGHFAG-AUSIDOKSSA-N 0 3 433.512 3.574 20 5 IHBDHN CN(C)/C=C\c1cc(N2CCC[C@@]3(CCN3Cc3cccc(F)c3)C2)ncc1[N+](=O)[O-] ZINC001164995310 722207583 /nfs/dbraw/zinc/20/75/83/722207583.db2.gz MDNKWVRPOQWSSD-RRZSJFKKSA-N 0 3 425.508 3.906 20 5 IHBDHN COc1ccc(-c2ccc(CN[C@](C)(CO)Cc3ccccc3OC)o2)c([N+](=O)[O-])c1 ZINC001308479502 1126166756 /nfs/dbraw/zinc/16/67/56/1126166756.db2.gz KHAPHZXSIFXRSO-QHCPKHFHSA-N 0 3 426.469 3.955 20 5 IHBDHN O=[N+]([O-])c1c(Cl)ccc2nc(N3CCN4C[C@H](OCc5cccnc5)C[C@@H]4C3)ccc21 ZINC001164867427 721102285 /nfs/dbraw/zinc/10/22/85/721102285.db2.gz YKYGWIDOUGHKBC-IAGOWNOFSA-N 0 3 439.903 3.671 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CCN3C[C@H](OCc4cccnc4)C[C@H]3C2)nc1-c1ccc(F)cc1 ZINC001164867880 721186919 /nfs/dbraw/zinc/18/69/19/721186919.db2.gz IXBYXVXWKMYTQJ-LEWJYISDSA-N 0 3 449.486 3.671 20 5 IHBDHN O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCN4C[C@H](Oc5cccc(F)c5)C[C@H]4C3)c2c1 ZINC001164901350 721523938 /nfs/dbraw/zinc/52/39/38/721523938.db2.gz WQZDCFCINDRCQL-DOTOQJQBSA-N 0 3 443.866 3.672 20 5 IHBDHN O=[N+]([O-])c1ccc(-c2ccc(N3CCN4C[C@@H](Oc5cccc(F)c5)C[C@@H]4C3)nn2)cc1 ZINC001164910278 721552907 /nfs/dbraw/zinc/55/29/07/721552907.db2.gz WFBFKNRPGDPOBD-CTNGQTDRSA-N 0 3 435.459 3.533 20 5 IHBDHN O=[N+]([O-])c1cccc2ncnc(N3CCC(F)(F)[C@]4(CCN(Cc5ccccn5)C4)C3)c21 ZINC001164913822 721734477 /nfs/dbraw/zinc/73/44/77/721734477.db2.gz YGOJWGCBWXHWMP-NRFANRHFSA-N 0 3 440.454 3.671 20 5 IHBDHN Cc1cc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164982182 722107243 /nfs/dbraw/zinc/10/72/43/722107243.db2.gz MZHOEALNAGHFAG-XXBNENTESA-N 0 3 433.512 3.574 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CCN3C[C@@H](OCc4cccnc4)C[C@@H]3C2)nc1-c1ccc(F)cc1 ZINC001164867882 721186338 /nfs/dbraw/zinc/18/63/38/721186338.db2.gz IXBYXVXWKMYTQJ-RTWAWAEBSA-N 0 3 449.486 3.671 20 5 IHBDHN O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164867511 721187232 /nfs/dbraw/zinc/18/72/32/721187232.db2.gz GPUXPPZRNBUZHK-QZTJIDSGSA-N 0 3 439.903 3.671 20 5 IHBDHN O=[N+]([O-])c1ccc2ncnc(N3CCC(F)(F)[C@]4(CCN(Cc5ccccn5)C4)C3)c2c1 ZINC001164907475 721700064 /nfs/dbraw/zinc/70/00/64/721700064.db2.gz UDEIHPYBHRXVOA-NRFANRHFSA-N 0 3 440.454 3.671 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)nc1-c1ccccc1 ZINC001164971718 722154905 /nfs/dbraw/zinc/15/49/05/722154905.db2.gz DPXXJAVXTINHRC-FYYLOGMGSA-N 0 3 445.523 3.779 20 5 IHBDHN CCOC(=O)C1CCN(C2CCN(c3nc(Cl)c(Cl)cc3[N+](=O)[O-])CC2)CC1 ZINC001164614768 719023836 /nfs/dbraw/zinc/02/38/36/719023836.db2.gz YCVDSIMHVMEDFL-UHFFFAOYSA-N 0 3 431.320 3.541 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CCN3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc1-c1ccccc1 ZINC001164872657 721184822 /nfs/dbraw/zinc/18/48/22/721184822.db2.gz HZZJUIIRRVQHMF-SFTDATJTSA-N 0 3 431.496 3.532 20 5 IHBDHN O=[N+]([O-])c1cc2c(Cl)ncnc2c(N2CCN3C[C@@H](Oc4cccc(F)c4)C[C@@H]3C2)c1 ZINC001164906755 721566808 /nfs/dbraw/zinc/56/68/08/721566808.db2.gz KQLVNINHXJXWIX-WBVHZDCISA-N 0 3 443.866 3.672 20 5 IHBDHN c1cncc(CN2CCO[C@@H]3CN(c4ccc5ccc6cccnc6c5n4)CC[C@@H]3C2)c1 ZINC001164984346 722107088 /nfs/dbraw/zinc/10/70/88/722107088.db2.gz SRSMRMATDPYBCG-DHIUTWEWSA-N 0 3 425.536 3.905 20 5 IHBDHN COc1cc(CN[C@@H](CO)Cc2ccc(C)cc2)c([N+](=O)[O-])cc1OCC(F)(F)F ZINC001202008757 1126156676 /nfs/dbraw/zinc/15/66/76/1126156676.db2.gz BFQINNKKCXSIGA-MRXNPFEDSA-N 0 3 428.407 3.546 20 5 IHBDHN CCOC(=O)C1CCN(C2CCN(c3nc(Cl)cc(Cl)c3[N+](=O)[O-])CC2)CC1 ZINC001164613714 719025679 /nfs/dbraw/zinc/02/56/79/719025679.db2.gz ABIGCJVKPAIUHT-UHFFFAOYSA-N 0 3 431.320 3.541 20 5 IHBDHN O=[N+]([O-])c1cc(-c2ccc(N3CC[C@@H]4[C@H]3CCN4Cc3cccnc3)nn2)ccc1Cl ZINC001164731082 720467143 /nfs/dbraw/zinc/46/71/43/720467143.db2.gz VNSSYXXBAWYYLE-WOJBJXKFSA-N 0 3 436.903 3.953 20 5 IHBDHN O=[N+]([O-])c1cccc2ncnc(N3CCC(F)(F)[C@@]4(CCN(Cc5ccccn5)C4)C3)c21 ZINC001164913823 721734155 /nfs/dbraw/zinc/73/41/55/721734155.db2.gz YGOJWGCBWXHWMP-OAQYLSRUSA-N 0 3 440.454 3.671 20 5 IHBDHN c1cncc(CN2CCO[C@@H]3CN(c4ccc5ccc6cccnc6c5n4)CC[C@H]3C2)c1 ZINC001164984352 722107044 /nfs/dbraw/zinc/10/70/44/722107044.db2.gz SRSMRMATDPYBCG-XZOQPEGZSA-N 0 3 425.536 3.905 20 5 IHBDHN O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164867321 721077497 /nfs/dbraw/zinc/07/74/97/721077497.db2.gz XULSDQHQCNZSEV-SJORKVTESA-N 0 3 439.903 3.671 20 5 IHBDHN c1cncc(CN2CCO[C@H]3CN(c4ccc5ccc6cccnc6c5n4)CC[C@@H]3C2)c1 ZINC001164984350 722107157 /nfs/dbraw/zinc/10/71/57/722107157.db2.gz SRSMRMATDPYBCG-PKTZIBPZSA-N 0 3 425.536 3.905 20 5 IHBDHN O=[N+]([O-])c1cc(-c2ccc(N3CC[C@H]4[C@@H]3CCN4Cc3cccnc3)nn2)ccc1Cl ZINC001164731079 720466162 /nfs/dbraw/zinc/46/61/62/720466162.db2.gz VNSSYXXBAWYYLE-PMACEKPBSA-N 0 3 436.903 3.953 20 5 IHBDHN Clc1ccc2ccc3ccc(N4CCN5C[C@H](Oc6cncnc6)C[C@@H]5C4)nc3c2n1 ZINC001164738260 720703009 /nfs/dbraw/zinc/70/30/09/720703009.db2.gz ITJMVCCRNZKZID-QZTJIDSGSA-N 0 3 432.915 3.568 20 5 IHBDHN O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCN4C[C@H](Oc5cccc(F)c5)C[C@@H]4C3)c2c1 ZINC001164901352 721523434 /nfs/dbraw/zinc/52/34/34/721523434.db2.gz WQZDCFCINDRCQL-NVXWUHKLSA-N 0 3 443.866 3.672 20 5 IHBDHN O=[N+]([O-])c1ccc2ncnc(N3CCC(F)(F)[C@@]4(CCN(Cc5ccccn5)C4)C3)c2c1 ZINC001164907476 721700414 /nfs/dbraw/zinc/70/04/14/721700414.db2.gz UDEIHPYBHRXVOA-OAQYLSRUSA-N 0 3 440.454 3.671 20 5 IHBDHN Cc1cc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164982158 722107078 /nfs/dbraw/zinc/10/70/78/722107078.db2.gz MZHOEALNAGHFAG-CVDCTZTESA-N 0 3 433.512 3.574 20 5 IHBDHN COc1ccc(C[C@@](C)(CO)NCc2cc([N+](=O)[O-])ccc2C(F)(F)F)cc1OC ZINC001176597699 1126150148 /nfs/dbraw/zinc/15/01/48/1126150148.db2.gz IBFZAOQIMWFEKZ-IBGZPJMESA-N 0 3 428.407 3.714 20 5 IHBDHN COc1ccc(C[C@](C)(CO)NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1OC ZINC001179519983 1126152432 /nfs/dbraw/zinc/15/24/32/1126152432.db2.gz GDDNHWVDPJHQIY-HSZRJFAPSA-N 0 3 426.469 3.955 20 5 IHBDHN COc1ccc(-c2ccc(CN[C@@](C)(CO)Cc3ccccc3OC)o2)c([N+](=O)[O-])c1 ZINC001308479497 1126166850 /nfs/dbraw/zinc/16/68/50/1126166850.db2.gz KHAPHZXSIFXRSO-HSZRJFAPSA-N 0 3 426.469 3.955 20 5 IHBDHN Cc1nc(CN2CCCC23CCN(c2cc(/C=C/N(C)C)c([N+](=O)[O-])cn2)CC3)cs1 ZINC001164691552 719813208 /nfs/dbraw/zinc/81/32/08/719813208.db2.gz GYWOZSDUYZDJCS-BJMVGYQFSA-N 0 3 442.589 3.922 20 5 IHBDHN CCc1cc(N2CC[C@H]3[C@@H]2CCN3Cc2cccnc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164732078 720456704 /nfs/dbraw/zinc/45/67/04/720456704.db2.gz MXGFMMWUGFDEGM-VXKWHMMOSA-N 0 3 430.512 3.862 20 5 IHBDHN O=[N+]([O-])c1c(Cl)ccc2nc(N3CCN4C[C@@H](OCc5cccnc5)C[C@@H]4C3)ccc21 ZINC001164867431 721103485 /nfs/dbraw/zinc/10/34/85/721103485.db2.gz YKYGWIDOUGHKBC-SJORKVTESA-N 0 3 439.903 3.671 20 5 IHBDHN O=[N+]([O-])c1ccc(-c2ccc(N3CCN4C[C@@H](Oc5cccc(F)c5)C[C@H]4C3)nn2)cc1 ZINC001164910282 721552986 /nfs/dbraw/zinc/55/29/86/721552986.db2.gz WFBFKNRPGDPOBD-FPOVZHCZSA-N 0 3 435.459 3.533 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@H]3C2)nc1-c1ccccc1 ZINC001164971719 722154609 /nfs/dbraw/zinc/15/46/09/722154609.db2.gz DPXXJAVXTINHRC-GGAORHGYSA-N 0 3 445.523 3.779 20 5 IHBDHN O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164867515 721186479 /nfs/dbraw/zinc/18/64/79/721186479.db2.gz GPUXPPZRNBUZHK-ZWKOTPCHSA-N 0 3 439.903 3.671 20 5 IHBDHN O=[N+]([O-])c1ccc2c(c1)ncnc2N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164904329 721700671 /nfs/dbraw/zinc/70/06/71/721700671.db2.gz FOSWMVSURCWIKC-OAQYLSRUSA-N 0 3 440.454 3.671 20 5 IHBDHN O=[N+]([O-])c1c[nH]c2ccc(N3CCC(F)(F)[C@@]4(CCN(Cc5ccccn5)C4)C3)nc12 ZINC001164908365 721713131 /nfs/dbraw/zinc/71/31/31/721713131.db2.gz XHJPBTUBUPADNM-HXUWFJFHSA-N 0 3 428.443 3.604 20 5 IHBDHN COc1cc(CN[C@H](CO)Cc2ccc(C)cc2)c([N+](=O)[O-])cc1OCC(F)(F)F ZINC001202008756 1126156612 /nfs/dbraw/zinc/15/66/12/1126156612.db2.gz BFQINNKKCXSIGA-INIZCTEOSA-N 0 3 428.407 3.546 20 5 IHBDHN COc1ccc(C[C@](C)(CO)NCc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1OC ZINC001560579891 1126213221 /nfs/dbraw/zinc/21/32/21/1126213221.db2.gz CRQRDJUVOPNMMZ-HSZRJFAPSA-N 0 3 426.469 3.955 20 5 IHBDHN O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164867513 721185948 /nfs/dbraw/zinc/18/59/48/721185948.db2.gz GPUXPPZRNBUZHK-ROUUACIJSA-N 0 3 439.903 3.671 20 5 IHBDHN O=[N+]([O-])c1cc2c(Cl)ncnc2c(N2CCN3C[C@H](Oc4cccc(F)c4)C[C@H]3C2)c1 ZINC001164906747 721567243 /nfs/dbraw/zinc/56/72/43/721567243.db2.gz KQLVNINHXJXWIX-DOTOQJQBSA-N 0 3 443.866 3.672 20 5 IHBDHN O=[N+]([O-])c1cc(-c2ccc(N3CC[C@@H]4[C@@H]3CCN4Cc3cccnc3)nn2)ccc1Cl ZINC001164731080 720465696 /nfs/dbraw/zinc/46/56/96/720465696.db2.gz VNSSYXXBAWYYLE-UXHICEINSA-N 0 3 436.903 3.953 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CCN3C[C@H](OCc4cccnc4)C[C@H]3C2)nc1-c1ccccc1 ZINC001164872647 721185090 /nfs/dbraw/zinc/18/50/90/721185090.db2.gz HZZJUIIRRVQHMF-LEWJYISDSA-N 0 3 431.496 3.532 20 5 IHBDHN O=[N+]([O-])c1cc2c(Cl)ncnc2cc1N1CCN2C[C@@H](Oc3cccc(F)c3)C[C@@H]2C1 ZINC001164898817 721523804 /nfs/dbraw/zinc/52/38/04/721523804.db2.gz JKKGCTVLGXLLOF-ZBFHGGJFSA-N 0 3 443.866 3.672 20 5 IHBDHN COc1ccc(C[C@@](C)(CO)NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1OC ZINC001179519984 1126152458 /nfs/dbraw/zinc/15/24/58/1126152458.db2.gz GDDNHWVDPJHQIY-QHCPKHFHSA-N 0 3 426.469 3.955 20 5 IHBDHN Cc1ccc(-c2ccc(N3CCN4C[C@@H](Oc5cccc(F)c5)C[C@@H]4C3)nn2)cc1[N+](=O)[O-] ZINC001164907358 721546897 /nfs/dbraw/zinc/54/68/97/721546897.db2.gz NCVKLYNWUDPRNO-CTNGQTDRSA-N 0 3 449.486 3.841 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@H]3C2)nc1-c1ccccc1 ZINC001164971720 722154873 /nfs/dbraw/zinc/15/48/73/722154873.db2.gz DPXXJAVXTINHRC-GMAHTHKFSA-N 0 3 445.523 3.779 20 5 IHBDHN CN(C)/C=C/c1cc(N2CCC[C@@]3(CCN3Cc3cccc(F)c3)C2)ncc1[N+](=O)[O-] ZINC001164995304 722207476 /nfs/dbraw/zinc/20/74/76/722207476.db2.gz MDNKWVRPOQWSSD-GULCCPCXSA-N 0 3 425.508 3.906 20 5 IHBDHN CN(C)/C=C/c1cc(N2CCC[C@]3(CCN3Cc3cccc(F)c3)C2)ncc1[N+](=O)[O-] ZINC001164995299 722207683 /nfs/dbraw/zinc/20/76/83/722207683.db2.gz MDNKWVRPOQWSSD-BVRWQAIYSA-N 0 3 425.508 3.906 20 5 IHBDHN COc1ccc(C[C@](C)(CO)NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC ZINC001308513618 1126167894 /nfs/dbraw/zinc/16/78/94/1126167894.db2.gz OYGFIHBULNKYTO-HSZRJFAPSA-N 0 3 426.469 3.955 20 5 IHBDHN COc1ccc(C[C@@](C)(CO)NCc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1OC ZINC001560579892 1126213270 /nfs/dbraw/zinc/21/32/70/1126213270.db2.gz CRQRDJUVOPNMMZ-QHCPKHFHSA-N 0 3 426.469 3.955 20 5 IHBDHN O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164867507 721186283 /nfs/dbraw/zinc/18/62/83/721186283.db2.gz GPUXPPZRNBUZHK-MSOLQXFVSA-N 0 3 439.903 3.671 20 5 IHBDHN O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCN4C[C@@H](Oc5cccc(F)c5)C[C@H]4C3)c2c1 ZINC001164901354 721523784 /nfs/dbraw/zinc/52/37/84/721523784.db2.gz WQZDCFCINDRCQL-RDJZCZTQSA-N 0 3 443.866 3.672 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)nc1-c1ccccc1 ZINC001164971721 722154596 /nfs/dbraw/zinc/15/45/96/722154596.db2.gz DPXXJAVXTINHRC-JTHBVZDNSA-N 0 3 445.523 3.779 20 5 IHBDHN CN(C)/C=C\c1cc(N2CCC[C@]3(CCN3Cc3cccc(F)c3)C2)ncc1[N+](=O)[O-] ZINC001164995315 722208013 /nfs/dbraw/zinc/20/80/13/722208013.db2.gz MDNKWVRPOQWSSD-TZCKBEDOSA-N 0 3 425.508 3.906 20 5 IHBDHN COc1cc(CN[C@@H](CO)Cc2ccc(C)c(C)c2)c([N+](=O)[O-])cc1OCC(F)(F)F ZINC001461547057 1126195043 /nfs/dbraw/zinc/19/50/43/1126195043.db2.gz FEHIMUDTKOHRSD-QGZVFWFLSA-N 0 3 442.434 3.855 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)nc1-c1ccc(F)cc1 ZINC001164867881 721185651 /nfs/dbraw/zinc/18/56/51/721185651.db2.gz IXBYXVXWKMYTQJ-NHCUHLMSSA-N 0 3 449.486 3.671 20 5 IHBDHN O=[N+]([O-])c1ccccc1-c1ccc(N2CCN3C[C@H](Oc4cccc(F)c4)C[C@H]3C2)nn1 ZINC001164905309 721558945 /nfs/dbraw/zinc/55/89/45/721558945.db2.gz GPJCKDULIVTHTC-PKOBYXMFSA-N 0 3 435.459 3.533 20 5 IHBDHN CCc1cc(N2CC[C@@H]3[C@H]2CCN3Cc2cccnc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164732070 720455788 /nfs/dbraw/zinc/45/57/88/720455788.db2.gz MXGFMMWUGFDEGM-FGZHOGPDSA-N 0 3 430.512 3.862 20 5 IHBDHN O=[N+]([O-])c1c(Cl)ccc2nc(N3CCN4C[C@H](OCc5cccnc5)C[C@H]4C3)ccc21 ZINC001164867425 721103779 /nfs/dbraw/zinc/10/37/79/721103779.db2.gz YKYGWIDOUGHKBC-DLBZAZTESA-N 0 3 439.903 3.671 20 5 IHBDHN Cc1ccc(-c2ccc(N3CCN4C[C@H](Oc5cccc(F)c5)C[C@H]4C3)nn2)cc1[N+](=O)[O-] ZINC001164907360 721546923 /nfs/dbraw/zinc/54/69/23/721546923.db2.gz NCVKLYNWUDPRNO-PZJWPPBQSA-N 0 3 449.486 3.841 20 5 IHBDHN O=[N+]([O-])c1ccc(-c2ccc(N3CCN4C[C@H](Oc5cccc(F)c5)C[C@H]4C3)nn2)cc1 ZINC001164910286 721552746 /nfs/dbraw/zinc/55/27/46/721552746.db2.gz WFBFKNRPGDPOBD-PZJWPPBQSA-N 0 3 435.459 3.533 20 5 IHBDHN O=[N+]([O-])c1ccccc1-c1ccc(N2CCN3C[C@H](Oc4cccc(F)c4)C[C@@H]3C2)nn1 ZINC001164905307 721559211 /nfs/dbraw/zinc/55/92/11/721559211.db2.gz GPJCKDULIVTHTC-IEBWSBKVSA-N 0 3 435.459 3.533 20 5 IHBDHN O=[N+]([O-])c1ccccc1-c1ccc(N2CCN3C[C@@H](Oc4cccc(F)c4)C[C@H]3C2)nn1 ZINC001164905306 721559421 /nfs/dbraw/zinc/55/94/21/721559421.db2.gz GPJCKDULIVTHTC-HKUYNNGSSA-N 0 3 435.459 3.533 20 5 IHBDHN O=[N+]([O-])c1c[nH]c2ccc(N3CCC(F)(F)[C@]4(CCN(Cc5ccccn5)C4)C3)nc12 ZINC001164908362 721713194 /nfs/dbraw/zinc/71/31/94/721713194.db2.gz XHJPBTUBUPADNM-FQEVSTJZSA-N 0 3 428.443 3.604 20 5 IHBDHN COc1cc(CN[C@H](CO)Cc2ccc(C)c(C)c2)c([N+](=O)[O-])cc1OCC(F)(F)F ZINC001461547054 1126195016 /nfs/dbraw/zinc/19/50/16/1126195016.db2.gz FEHIMUDTKOHRSD-KRWDZBQOSA-N 0 3 442.434 3.855 20 5 IHBDHN O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164867319 721077538 /nfs/dbraw/zinc/07/75/38/721077538.db2.gz XULSDQHQCNZSEV-IAGOWNOFSA-N 0 3 439.903 3.671 20 5 IHBDHN Cc1ccc(-c2ccc(N3CCN4C[C@H](Oc5cccc(F)c5)C[C@@H]4C3)nn2)cc1[N+](=O)[O-] ZINC001164907361 721546613 /nfs/dbraw/zinc/54/66/13/721546613.db2.gz NCVKLYNWUDPRNO-TZIWHRDSSA-N 0 3 449.486 3.841 20 5 IHBDHN O=[N+]([O-])c1cc2c(Cl)ncnc2c(N2CCN3C[C@H](Oc4cccc(F)c4)C[C@@H]3C2)c1 ZINC001164906749 721567266 /nfs/dbraw/zinc/56/72/66/721567266.db2.gz KQLVNINHXJXWIX-NVXWUHKLSA-N 0 3 443.866 3.672 20 5 IHBDHN O=[N+]([O-])c1cc2c(Cl)ncnc2cc1N1CCN2C[C@@H](Oc3cccc(F)c3)C[C@H]2C1 ZINC001164898816 721523462 /nfs/dbraw/zinc/52/34/62/721523462.db2.gz JKKGCTVLGXLLOF-HOCLYGCPSA-N 0 3 443.866 3.672 20 5 IHBDHN O=[N+]([O-])c1cc(-c2ccc(N3CC[C@H]4[C@H]3CCN4Cc3cccnc3)nn2)ccc1Cl ZINC001164731081 720466797 /nfs/dbraw/zinc/46/67/97/720466797.db2.gz VNSSYXXBAWYYLE-VQTJNVASSA-N 0 3 436.903 3.953 20 5 IHBDHN O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164867318 721077892 /nfs/dbraw/zinc/07/78/92/721077892.db2.gz XULSDQHQCNZSEV-DLBZAZTESA-N 0 3 439.903 3.671 20 5 IHBDHN CCc1cc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164732086 720456306 /nfs/dbraw/zinc/45/63/06/720456306.db2.gz MXGFMMWUGFDEGM-YADHBBJMSA-N 0 3 430.512 3.862 20 5 IHBDHN Clc1ccc2ccc3ccc(N4CCN5C[C@@H](Oc6cncnc6)C[C@@H]5C4)nc3c2n1 ZINC001164738256 720703462 /nfs/dbraw/zinc/70/34/62/720703462.db2.gz ITJMVCCRNZKZID-MSOLQXFVSA-N 0 3 432.915 3.568 20 5 IHBDHN Clc1ccc2ccc3ccc(N4CCN5C[C@@H](Oc6cncnc6)C[C@H]5C4)nc3c2n1 ZINC001164738264 720703686 /nfs/dbraw/zinc/70/36/86/720703686.db2.gz ITJMVCCRNZKZID-ROUUACIJSA-N 0 3 432.915 3.568 20 5 IHBDHN O=[N+]([O-])c1ccccc1-c1ccc(N2CCN3C[C@@H](Oc4cccc(F)c4)C[C@@H]3C2)nn1 ZINC001164905308 721559376 /nfs/dbraw/zinc/55/93/76/721559376.db2.gz GPJCKDULIVTHTC-MJGOQNOKSA-N 0 3 435.459 3.533 20 5 IHBDHN c1cncc(CN2CCO[C@H]3CN(c4ccc5ccc6cccnc6c5n4)CC[C@H]3C2)c1 ZINC001164984348 722106859 /nfs/dbraw/zinc/10/68/59/722106859.db2.gz SRSMRMATDPYBCG-GOTSBHOMSA-N 0 3 425.536 3.905 20 5 IHBDHN Clc1ccc2ccc3ccc(N4CCN5C[C@H](Oc6cncnc6)C[C@H]5C4)nc3c2n1 ZINC001164738267 720705476 /nfs/dbraw/zinc/70/54/76/720705476.db2.gz ITJMVCCRNZKZID-ZWKOTPCHSA-N 0 3 432.915 3.568 20 5 IHBDHN O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCN4C[C@@H](Oc5cccc(F)c5)C[C@@H]4C3)c2c1 ZINC001164901356 721523607 /nfs/dbraw/zinc/52/36/07/721523607.db2.gz WQZDCFCINDRCQL-WBVHZDCISA-N 0 3 443.866 3.672 20 5 IHBDHN O=[N+]([O-])c1ccc2c(c1)ncnc2N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164904320 721700739 /nfs/dbraw/zinc/70/07/39/721700739.db2.gz FOSWMVSURCWIKC-NRFANRHFSA-N 0 3 440.454 3.671 20 5 IHBDHN O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164867320 721077820 /nfs/dbraw/zinc/07/78/20/721077820.db2.gz XULSDQHQCNZSEV-IRXDYDNUSA-N 0 3 439.903 3.671 20 5 IHBDHN O=[N+]([O-])c1ccc(N2CCN3C[C@@H](OCc4cccnc4)C[C@@H]3C2)nc1-c1ccccc1 ZINC001164872654 721185221 /nfs/dbraw/zinc/18/52/21/721185221.db2.gz HZZJUIIRRVQHMF-RTWAWAEBSA-N 0 3 431.496 3.532 20 5 IHBDHN O=[N+]([O-])c1ccc(-c2ccc(N3CCN4C[C@H](Oc5cccc(F)c5)C[C@@H]4C3)nn2)cc1 ZINC001164910288 721553005 /nfs/dbraw/zinc/55/30/05/721553005.db2.gz WFBFKNRPGDPOBD-TZIWHRDSSA-N 0 3 435.459 3.533 20 5 IHBDHN COc1cc(CN[C@@H](CO)Cc2ccccc2C)c([N+](=O)[O-])cc1OCC(F)(F)F ZINC001474114997 1126201921 /nfs/dbraw/zinc/20/19/21/1126201921.db2.gz TUDMZRIMQRQIOK-MRXNPFEDSA-N 0 3 428.407 3.546 20 5 IHBDHN O=[N+]([O-])c1cc2c(Cl)ncnc2cc1N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1 ZINC001164898814 721523954 /nfs/dbraw/zinc/52/39/54/721523954.db2.gz JKKGCTVLGXLLOF-GOEBONIOSA-N 0 3 443.866 3.672 20 5 IHBDHN Cc1ccc(-c2ccc(N3CCN4C[C@@H](Oc5cccc(F)c5)C[C@H]4C3)nn2)cc1[N+](=O)[O-] ZINC001164907359 721546602 /nfs/dbraw/zinc/54/66/02/721546602.db2.gz NCVKLYNWUDPRNO-FPOVZHCZSA-N 0 3 449.486 3.841 20 5 IHBDHN