smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C=Nn2c(=S)[nH]nc2CCn2c(C)[nH+]c3ccccc32)cc1 ZINC000013409784 523460727 /nfs/dbraw/zinc/46/07/27/523460727.db2.gz LAIUXVAETAAFNZ-BKUYFWCQSA-N 1 2 392.488 3.732 40 30 GHEBLO [NH2+]=C(Cn1c2ccccc2nc1C(F)(F)F)NOC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000013640580 570663894 /nfs/dbraw/zinc/66/38/94/570663894.db2.gz BVKBMUWTEMZLNR-XQQFMLRXSA-N 1 2 394.397 3.697 40 30 GHEBLO N=C(/N=C/c1cc([N+](=O)[O-])ccc1O)SC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000012428550 859300726 /nfs/dbraw/zinc/30/07/26/859300726.db2.gz WLHXYODDKCAAPL-FLWJTGGKSA-N 1 2 376.482 3.652 40 30 GHEBLO N=C(/N=C/c1cc([N+](=O)[O-])ccc1O)SC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000012428550 859300733 /nfs/dbraw/zinc/30/07/33/859300733.db2.gz WLHXYODDKCAAPL-FLWJTGGKSA-N 1 2 376.482 3.652 40 30 GHEBLO N#Cc1cccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccccc3)no2)c1 ZINC000015675512 205903039 /nfs/dbraw/zinc/90/30/39/205903039.db2.gz LBYGTFZUKACWPX-FQEVSTJZSA-N 1 2 382.427 3.631 40 30 biogenic,in-vitro GHEBLO CC(=CC(=O)Nc1ccccc1Cl)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016953153 518473427 /nfs/dbraw/zinc/47/34/27/518473427.db2.gz KXUHAGURQZSYPZ-VXLYETTFSA-N 1 2 391.771 3.973 40 30 GHEBLO Cc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3cccc(C#N)c3)n2)cc1 ZINC000015675550 560095013 /nfs/dbraw/zinc/09/50/13/560095013.db2.gz KXLPFXWQUFZQPP-NRFANRHFSA-N 1 2 396.454 3.939 40 30 biogenic,in-vitro GHEBLO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)Nc2nnc(C3CC3)s2)cc1OC ZINC000019658594 571024791 /nfs/dbraw/zinc/02/47/91/571024791.db2.gz NLDMOPYACGVEKP-CQSZACIVSA-N 1 2 388.493 3.858 40 30 GHEBLO COc1ccc([C@H]2CCC[N@H+]2CC(=O)Nc2nnc(C3CC3)s2)cc1OC ZINC000019658594 571024793 /nfs/dbraw/zinc/02/47/93/571024793.db2.gz NLDMOPYACGVEKP-CQSZACIVSA-N 1 2 388.493 3.858 40 30 GHEBLO CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)[nH+]c(N[C@H](C)CO)n2)cc1 ZINC000328999231 570211189 /nfs/dbraw/zinc/21/11/89/570211189.db2.gz JUZONJDMNSPMDW-CQSZACIVSA-N 1 2 377.448 3.710 40 30 GHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cccc(O)c1Cl ZINC000261363101 570281160 /nfs/dbraw/zinc/28/11/60/570281160.db2.gz GANWZBKNRZWRRJ-QGZVFWFLSA-O 1 2 399.883 3.746 40 30 GHEBLO C=CCNc1nc(-c2ccccn2)nc2c1CC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000019016083 570282070 /nfs/dbraw/zinc/28/20/70/570282070.db2.gz RWXGDSOEHTYXKH-UHFFFAOYSA-N 1 2 375.451 3.834 40 30 GHEBLO C=CCNc1nc(-c2ccccn2)nc2c1CC[N@H+](Cc1ccc(F)cc1)C2 ZINC000019016083 570282072 /nfs/dbraw/zinc/28/20/72/570282072.db2.gz RWXGDSOEHTYXKH-UHFFFAOYSA-N 1 2 375.451 3.834 40 30 GHEBLO O=C1/C(=C/c2ccccc2)S/C(=N\CN2CCCCC2)N1C[NH+]1CCCCC1 ZINC000003028131 526942865 /nfs/dbraw/zinc/94/28/65/526942865.db2.gz VRHPSZFKIVDDIR-GAADFGEESA-N 1 2 398.576 3.846 40 30 GHEBLO COCC/[NH+]=C1\Sc2nc3c(C)cc(C)cc3cc2CN1C[C@@H]1CCCO1 ZINC000004858429 570639162 /nfs/dbraw/zinc/63/91/62/570639162.db2.gz HFCONGZVQUCDQO-ZREAOVPFSA-N 1 2 385.533 3.941 40 30 GHEBLO O=[N+]([O-])c1cccc(/C(=[NH+]/c2cccc(Br)c2)N2CCOCC2)c1 ZINC000000861774 570497788 /nfs/dbraw/zinc/49/77/88/570497788.db2.gz YKPQYADWBKXDDU-ZPHPHTNESA-N 1 2 390.237 3.768 40 30 GHEBLO CCCCCc1c(C)nc(NC(=[NH2+])N2CCC(Cc3ccccc3)CC2)[nH]c1=O ZINC000019819790 520321568 /nfs/dbraw/zinc/32/15/68/520321568.db2.gz VILQGGNNYRTYMP-UHFFFAOYSA-N 1 2 395.551 3.712 40 30 GHEBLO N#Cc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)cc1 ZINC000035425734 204204875 /nfs/dbraw/zinc/20/48/75/204204875.db2.gz XZOBVBRVZLABLD-IBGZPJMESA-N 1 2 397.442 3.526 40 30 biogenic,in-vitro GHEBLO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)cc1 ZINC000035425734 204204880 /nfs/dbraw/zinc/20/48/80/204204880.db2.gz XZOBVBRVZLABLD-IBGZPJMESA-N 1 2 397.442 3.526 40 30 biogenic,in-vitro GHEBLO CCN(CC)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1nc(C)cc(COC)c1C#N ZINC000017081007 520923221 /nfs/dbraw/zinc/92/32/21/520923221.db2.gz YCATVYUVHRQNMM-WSDLNYQXSA-N 1 2 396.451 3.609 40 30 GHEBLO CC(=CC(=O)Nc1ccccc1Cl)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004983410 204099627 /nfs/dbraw/zinc/09/96/27/204099627.db2.gz KXUHAGURQZSYPZ-GRSHGNNSSA-N 1 2 391.771 3.973 40 30 GHEBLO N=C(/N=C/c1cc([N+](=O)[O-])ccc1O)SC[C@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000017610827 570995025 /nfs/dbraw/zinc/99/50/25/570995025.db2.gz WLHXYODDKCAAPL-ZELKPPFMSA-N 1 2 376.482 3.652 40 30 GHEBLO N=C(/N=C/c1cc([N+](=O)[O-])ccc1O)SC[C@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000017610827 570995028 /nfs/dbraw/zinc/99/50/28/570995028.db2.gz WLHXYODDKCAAPL-ZELKPPFMSA-N 1 2 376.482 3.652 40 30 GHEBLO N#Cc1ccc(Nc2nc([C@@H]3CCCC[N@@H+]3Cc3ccncc3)cs2)cn1 ZINC000585294811 570274664 /nfs/dbraw/zinc/27/46/64/570274664.db2.gz VEQXCTPPTFMNAY-IBGZPJMESA-N 1 2 376.489 3.697 40 30 GHEBLO N#Cc1ccc(Nc2nc([C@@H]3CCCC[N@H+]3Cc3ccncc3)cs2)cn1 ZINC000585294811 570274666 /nfs/dbraw/zinc/27/46/66/570274666.db2.gz VEQXCTPPTFMNAY-IBGZPJMESA-N 1 2 376.489 3.697 40 30 GHEBLO C[NH+](C)c1ccc(-n2cccc2CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408955957 529774660 /nfs/dbraw/zinc/77/46/60/529774660.db2.gz ZEUVPUJVZMMEIC-DEDYPNTBSA-N 1 2 394.391 3.806 40 30 GHEBLO CCC1(CC)CCC(C(=O)OC)=C1[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017105807 521688214 /nfs/dbraw/zinc/68/82/14/521688214.db2.gz QCBDMLPVBNZKRR-RILUTCLRSA-N 1 2 378.385 3.660 40 30 GHEBLO [NH2+]=C(Cn1c2ccccc2nc1C(F)(F)F)NOC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000013640582 570663904 /nfs/dbraw/zinc/66/39/04/570663904.db2.gz BVKBMUWTEMZLNR-YNEHKIRRSA-N 1 2 394.397 3.697 40 30 GHEBLO CCC1(CC)CCC(C(=O)OC)=C1[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005431681 204131780 /nfs/dbraw/zinc/13/17/80/204131780.db2.gz QCBDMLPVBNZKRR-OGAOFSLMSA-N 1 2 378.385 3.660 40 30 GHEBLO C#CCOc1ccc(C[N@H+]2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1 ZINC000019453637 518325164 /nfs/dbraw/zinc/32/51/64/518325164.db2.gz FGDHMLNGLCVATA-UHFFFAOYSA-N 1 2 390.531 3.771 40 30 GHEBLO C#CCOc1ccc(C[N@@H+]2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1 ZINC000019453637 518325171 /nfs/dbraw/zinc/32/51/71/518325171.db2.gz FGDHMLNGLCVATA-UHFFFAOYSA-N 1 2 390.531 3.771 40 30 GHEBLO CCN(CC)c1ccc(C=[NH+]Nc2cc(-n3nc(C)cc3C)nc(C)n2)cc1 ZINC000004595598 520882096 /nfs/dbraw/zinc/88/20/96/520882096.db2.gz JXWRNECDAOJPAD-HYARGMPZSA-N 1 2 377.496 3.880 40 30 GHEBLO CC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1Cc1cccnc1)OCO4 ZINC000035315165 570469393 /nfs/dbraw/zinc/46/93/93/570469393.db2.gz KQHGPROHVNUVJO-XDOYNYLZSA-N 1 2 378.457 3.842 40 30 GHEBLO N#Cc1cccc(N2CCC[C@]3(C[N@@H+](Cc4cccnc4)CC(F)(F)C3)C2=O)c1 ZINC000306123001 209094583 /nfs/dbraw/zinc/09/45/83/209094583.db2.gz ABYRHNUGYUYVES-NRFANRHFSA-N 1 2 396.441 3.608 40 30 GHEBLO N#Cc1cccc(N2CCC[C@]3(C[N@H+](Cc4cccnc4)CC(F)(F)C3)C2=O)c1 ZINC000306123001 209094585 /nfs/dbraw/zinc/09/45/85/209094585.db2.gz ABYRHNUGYUYVES-NRFANRHFSA-N 1 2 396.441 3.608 40 30 GHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(Cl)c1 ZINC000261364142 570281413 /nfs/dbraw/zinc/28/14/13/570281413.db2.gz JMVYPZYYSLQASI-QGZVFWFLSA-O 1 2 399.883 3.746 40 30 GHEBLO C#CCOc1ccc(C[N@@H+]2CCN(Cc3ccccc3F)C[C@H]2C)cc1OC ZINC000019574554 518325943 /nfs/dbraw/zinc/32/59/43/518325943.db2.gz GJIXZAHCBYYRSN-GOSISDBHSA-N 1 2 382.479 3.553 40 30 GHEBLO C#CCOc1ccc(C[N@H+]2CCN(Cc3ccccc3F)C[C@H]2C)cc1OC ZINC000019574554 518325950 /nfs/dbraw/zinc/32/59/50/518325950.db2.gz GJIXZAHCBYYRSN-GOSISDBHSA-N 1 2 382.479 3.553 40 30 GHEBLO Cc1cc(C)c2nc3c(cc2c1)CN(CCCO)/C(=[NH+]/C[C@@H]1CCCO1)S3 ZINC000035314479 570469065 /nfs/dbraw/zinc/46/90/65/570469065.db2.gz KPVCUSPESICMSO-ZREAOVPFSA-N 1 2 385.533 3.677 40 30 GHEBLO Cc1cc(C)c2nc3c(cc2c1)CN(CCCO)/C(=[NH+]/C[C@H]1CCCO1)S3 ZINC000035314480 570469153 /nfs/dbraw/zinc/46/91/53/570469153.db2.gz KPVCUSPESICMSO-UGNPLGLKSA-N 1 2 385.533 3.677 40 30 GHEBLO COc1cc(N2CCCC2)c(OC)cc1/C=[NH+]\NC(=S)Nc1ccccc1 ZINC000409095874 231159494 /nfs/dbraw/zinc/15/94/94/231159494.db2.gz IVTICTOTMCJENL-STZFKDTASA-N 1 2 384.505 3.625 40 30 GHEBLO CCC[NH2+][C@H](c1ccc(/C=N/C(CC)(CO)CO)cc1)C(Cl)(Cl)Cl ZINC000006380521 520088186 /nfs/dbraw/zinc/08/81/86/520088186.db2.gz IVFCNXGJTASRQM-WPZNHYQYSA-N 1 2 395.758 3.650 40 30 GHEBLO COc1ccc(C=Nn2c(=S)[nH]nc2CCn2c(C)[nH+]c3ccccc32)cc1 ZINC000013409788 523454513 /nfs/dbraw/zinc/45/45/13/523454513.db2.gz LAIUXVAETAAFNZ-FYJGNVAPSA-N 1 2 392.488 3.732 40 30 GHEBLO Cc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409117214 534015153 /nfs/dbraw/zinc/01/51/53/534015153.db2.gz NUWOVPAJAKBDQY-LPYMAVHISA-N 1 2 378.436 3.909 40 30 GHEBLO CCC1(CC)CCC(C(=O)OC)=C1[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017105809 521688066 /nfs/dbraw/zinc/68/80/66/521688066.db2.gz QCBDMLPVBNZKRR-IBPDABBASA-N 1 2 378.385 3.660 40 30 GHEBLO N#Cc1ccc([C@H](c2nnnn2CCc2ccccc2)[NH+]2CCCCCC2)cc1 ZINC000057710800 856002121 /nfs/dbraw/zinc/00/21/21/856002121.db2.gz SKZOLTHIWBTQAL-JOCHJYFZSA-N 1 2 386.503 3.753 40 30 GHEBLO CCNc1nc(Nc2cccc(C#N)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328984114 206239248 /nfs/dbraw/zinc/23/92/48/206239248.db2.gz HLHZAZABBXIJDS-UHFFFAOYSA-N 1 2 399.376 3.933 40 30 GHEBLO Oc1ccc(Br)cc1/C=N/c1ccc(C[NH+]2CCOCC2)cc1 ZINC000022362736 526340703 /nfs/dbraw/zinc/34/07/03/526340703.db2.gz FDCKRBATCZTMOG-UDWIEESQSA-N 1 2 375.266 3.738 40 30 GHEBLO CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000030882550 560089696 /nfs/dbraw/zinc/08/96/96/560089696.db2.gz PRZQSEZZEWTSFS-HKBOAZHASA-N 1 2 380.536 3.889 40 30 biogenic,in-vitro GHEBLO Cc1cccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3cccc(C#N)c3)n2)c1 ZINC000015675608 560094960 /nfs/dbraw/zinc/09/49/60/560094960.db2.gz WSQLFZAWTUMVNU-NRFANRHFSA-N 1 2 396.454 3.939 40 30 biogenic,in-vitro GHEBLO CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NCCCO)n2)cc1 ZINC000328959905 571047299 /nfs/dbraw/zinc/04/72/99/571047299.db2.gz AVMMAXJVKLEKMO-UHFFFAOYSA-N 1 2 377.448 3.711 40 30 GHEBLO C=CCc1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1OC ZINC000408705741 527231585 /nfs/dbraw/zinc/23/15/85/527231585.db2.gz MPJJOOZZIZADFG-YRNVUSSQSA-N 1 2 376.500 3.895 40 30 GHEBLO Clc1nc2ccccn2c1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000025514619 570756817 /nfs/dbraw/zinc/75/68/17/570756817.db2.gz IGRQRDPSNDWGLF-LPYMAVHISA-N 1 2 388.302 3.793 40 30 GHEBLO C(=[NH+]Nc1ncnc2sc3c(c21)CCCC3)c1ccc(N2CCOCC2)cc1 ZINC000006276539 570475272 /nfs/dbraw/zinc/47/52/72/570475272.db2.gz RWMLDMKAJZCIES-ZMOGYAJESA-N 1 2 393.516 3.853 40 30 GHEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2cc(Br)c(N3CCCC3)o2)cc1 ZINC000408854184 231121260 /nfs/dbraw/zinc/12/12/60/231121260.db2.gz ZHEVMZYQTDUMBE-LICLKQGHSA-N 1 2 379.214 3.997 40 30 GHEBLO C=CCc1ccccc1OC[C@@H](S)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022872253 519146692 /nfs/dbraw/zinc/14/66/92/519146692.db2.gz ABEOVEOPJGXRFJ-QFIPXVFZSA-N 1 2 382.573 3.910 40 30 GHEBLO C=CCOc1cccc(NC(=S)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000225778731 526920607 /nfs/dbraw/zinc/92/06/07/526920607.db2.gz HNZOEJLACSCNLN-UHFFFAOYSA-N 1 2 397.544 3.570 40 30 GHEBLO C=CCc1ccccc1OC[C@H](S)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022872250 519147101 /nfs/dbraw/zinc/14/71/01/519147101.db2.gz ABEOVEOPJGXRFJ-JOCHJYFZSA-N 1 2 382.573 3.910 40 30 GHEBLO Cc1cc2nc(CO[C@H]3C[N@H+](Cc4cccc(C#N)c4)C[C@H]3F)[nH]c2cc1C ZINC000096112333 560060784 /nfs/dbraw/zinc/06/07/84/560060784.db2.gz UPDDDBOYGURWID-NQIIRXRSSA-N 1 2 378.451 3.791 40 30 biogenic,in-vitro GHEBLO Cc1cc2nc(CO[C@H]3C[N@@H+](Cc4cccc(C#N)c4)C[C@H]3F)[nH]c2cc1C ZINC000096112333 560060786 /nfs/dbraw/zinc/06/07/86/560060786.db2.gz UPDDDBOYGURWID-NQIIRXRSSA-N 1 2 378.451 3.791 40 30 biogenic,in-vitro GHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2cccc(F)c2)CC1 ZINC000012116491 570235512 /nfs/dbraw/zinc/23/55/12/570235512.db2.gz HEBGQIYHSPUMQN-UHFFFAOYSA-N 1 2 392.478 3.894 40 30 GHEBLO CNc1nc(Nc2cccc(C#N)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329069997 209159441 /nfs/dbraw/zinc/15/94/41/209159441.db2.gz ZCGAYTHFJYNZRT-UHFFFAOYSA-N 1 2 385.349 3.543 40 30 GHEBLO N=C(/N=C/c1cc([N+](=O)[O-])ccc1O)SC[C@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000008295273 570410781 /nfs/dbraw/zinc/41/07/81/570410781.db2.gz WLHXYODDKCAAPL-TUNONYLKSA-N 1 2 376.482 3.652 40 30 GHEBLO N=C(/N=C/c1cc([N+](=O)[O-])ccc1O)SC[C@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000008295273 570410783 /nfs/dbraw/zinc/41/07/83/570410783.db2.gz WLHXYODDKCAAPL-TUNONYLKSA-N 1 2 376.482 3.652 40 30 GHEBLO C=CCOc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000225778708 526893736 /nfs/dbraw/zinc/89/37/36/526893736.db2.gz PIXFZEYPASXCIZ-UHFFFAOYSA-N 1 2 397.544 3.570 40 30 GHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(Cl)c1 ZINC000261364141 570281273 /nfs/dbraw/zinc/28/12/73/570281273.db2.gz JMVYPZYYSLQASI-KRWDZBQOSA-O 1 2 399.883 3.746 40 30 GHEBLO CCOC(=O)c1ccc(/N=C2\c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000034848339 521466084 /nfs/dbraw/zinc/46/60/84/521466084.db2.gz KPAYACHLNNEINA-DARPEHSRSA-N 1 2 391.471 3.774 40 30 GHEBLO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2nnc(C3CC3)s2)cc1OC ZINC000019658592 571024386 /nfs/dbraw/zinc/02/43/86/571024386.db2.gz NLDMOPYACGVEKP-AWEZNQCLSA-N 1 2 388.493 3.858 40 30 GHEBLO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)Nc2nnc(C3CC3)s2)cc1OC ZINC000019658592 571024388 /nfs/dbraw/zinc/02/43/88/571024388.db2.gz NLDMOPYACGVEKP-AWEZNQCLSA-N 1 2 388.493 3.858 40 30 GHEBLO C=CCNc1nc(-c2ccccn2)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000012123345 209163623 /nfs/dbraw/zinc/16/36/23/209163623.db2.gz AFQMLIIHNHNUNM-UHFFFAOYSA-N 1 2 375.451 3.834 40 30 GHEBLO C=CCNc1nc(-c2ccccn2)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000012123345 209163630 /nfs/dbraw/zinc/16/36/30/209163630.db2.gz AFQMLIIHNHNUNM-UHFFFAOYSA-N 1 2 375.451 3.834 40 30 GHEBLO [NH2+]=C(NOC(=O)c1cc(Cl)cnc1Cl)c1cccc(C(F)(F)F)c1 ZINC000004280819 526808330 /nfs/dbraw/zinc/80/83/30/526808330.db2.gz DURAXJMRNRXJOK-UHFFFAOYSA-N 1 2 378.137 3.885 40 30 GHEBLO CCCCCCCCNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000100339512 528131685 /nfs/dbraw/zinc/13/16/85/528131685.db2.gz MPKASMWPKQDYHX-UHFFFAOYSA-N 1 2 391.581 3.768 40 30 GHEBLO COc1cc(N2CCCC2)c(OC)cc1/C=[NH+]/OCc1cccc([N+](=O)[O-])c1 ZINC000408591291 231070856 /nfs/dbraw/zinc/07/08/56/231070856.db2.gz JLMNUHSUHHJVLV-FYJGNVAPSA-N 1 2 385.420 3.763 40 30 GHEBLO CCC1(CC)CCC(C(=O)OC)=C1[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005431683 570438777 /nfs/dbraw/zinc/43/87/77/570438777.db2.gz QCBDMLPVBNZKRR-WGBIJJAVSA-N 1 2 378.385 3.660 40 30 GHEBLO C=CCNC(=O)c1ccccc1NC(=O)C1CC[NH+](c2ccc(C)cc2)CC1 ZINC000219855359 209187574 /nfs/dbraw/zinc/18/75/74/209187574.db2.gz SMKXHNZLMKDCRE-UHFFFAOYSA-N 1 2 377.488 3.766 40 30 GHEBLO CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)[nH+]c(N[C@@H](C)CO)n2)cc1 ZINC000328999229 570210993 /nfs/dbraw/zinc/21/09/93/570210993.db2.gz JUZONJDMNSPMDW-AWEZNQCLSA-N 1 2 377.448 3.710 40 30 GHEBLO N#Cc1ccc([C@@H](c2nnnn2CCc2ccccc2)[NH+]2CCCCCC2)cc1 ZINC000057710804 856002188 /nfs/dbraw/zinc/00/21/88/856002188.db2.gz SKZOLTHIWBTQAL-QFIPXVFZSA-N 1 2 386.503 3.753 40 30 GHEBLO COc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1OC ZINC000039436323 570445291 /nfs/dbraw/zinc/44/52/91/570445291.db2.gz BDKDOZYQTLSNGZ-LNVKXUELSA-N 1 2 379.460 3.615 40 30 GHEBLO CCC[NH2+][C@@H](c1ccc(/C=N/C(CC)(CO)CO)cc1)C(Cl)(Cl)Cl ZINC000001699573 570267101 /nfs/dbraw/zinc/26/71/01/570267101.db2.gz IVFCNXGJTASRQM-GTQIFZCBSA-N 1 2 395.758 3.650 40 30 GHEBLO N=C(/N=C/c1cc([N+](=O)[O-])ccc1O)SC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000017610824 526816370 /nfs/dbraw/zinc/81/63/70/526816370.db2.gz WLHXYODDKCAAPL-FRFYWGJISA-N 1 2 376.482 3.652 40 30 GHEBLO N=C(/N=C/c1cc([N+](=O)[O-])ccc1O)SC[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000017610824 526816375 /nfs/dbraw/zinc/81/63/75/526816375.db2.gz WLHXYODDKCAAPL-FRFYWGJISA-N 1 2 376.482 3.652 40 30 GHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccccc2F)CC1 ZINC000012116479 212096181 /nfs/dbraw/zinc/09/61/81/212096181.db2.gz GRPDXXLLJGOGIA-UHFFFAOYSA-N 1 2 392.478 3.894 40 30 GHEBLO N#Cc1ccc(Nc2nc([C@H]3CCCC[N@@H+]3Cc3ccncc3)cs2)cn1 ZINC000585294819 570718775 /nfs/dbraw/zinc/71/87/75/570718775.db2.gz VEQXCTPPTFMNAY-LJQANCHMSA-N 1 2 376.489 3.697 40 30 GHEBLO N#Cc1ccc(Nc2nc([C@H]3CCCC[N@H+]3Cc3ccncc3)cs2)cn1 ZINC000585294819 570718779 /nfs/dbraw/zinc/71/87/79/570718779.db2.gz VEQXCTPPTFMNAY-LJQANCHMSA-N 1 2 376.489 3.697 40 30 GHEBLO O=C(C[N@H+]1CCC[C@H](COc2ccccc2F)C1)Nc1nnc(C2CC2)s1 ZINC000019658598 571024853 /nfs/dbraw/zinc/02/48/53/571024853.db2.gz FALYDNIXPSMCBK-ZDUSSCGKSA-N 1 2 390.484 3.934 40 30 GHEBLO O=C(C[N@@H+]1CCC[C@H](COc2ccccc2F)C1)Nc1nnc(C2CC2)s1 ZINC000019658598 571024855 /nfs/dbraw/zinc/02/48/55/571024855.db2.gz FALYDNIXPSMCBK-ZDUSSCGKSA-N 1 2 390.484 3.934 40 30 GHEBLO COCC/[NH+]=C1\Sc2nc3c(C)cc(C)cc3cc2CN1C[C@H]1CCCO1 ZINC000004858431 570639241 /nfs/dbraw/zinc/63/92/41/570639241.db2.gz HFCONGZVQUCDQO-UGNPLGLKSA-N 1 2 385.533 3.941 40 30 GHEBLO O=C(C[N@H+]1CCC[C@@H](COc2ccccc2F)C1)Nc1nnc(C2CC2)s1 ZINC000019658596 571025092 /nfs/dbraw/zinc/02/50/92/571025092.db2.gz FALYDNIXPSMCBK-CYBMUJFWSA-N 1 2 390.484 3.934 40 30 GHEBLO O=C(C[N@@H+]1CCC[C@@H](COc2ccccc2F)C1)Nc1nnc(C2CC2)s1 ZINC000019658596 571025095 /nfs/dbraw/zinc/02/50/95/571025095.db2.gz FALYDNIXPSMCBK-CYBMUJFWSA-N 1 2 390.484 3.934 40 30 GHEBLO