smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C(=Cc2ccc(Cl)cc2)N=C(c2ccccc2)N1Nc1nc(O)cc(=O)[nH]1 ZINC000001651114 557278825 /nfs/dbraw/zinc/27/88/25/557278825.db2.gz BFRKPOSWQTWIKZ-XNTDXEJSSA-N 0 2 407.817 1.877 40 0 HDABLN CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(S(C)(=O)=O)C4)[nH]n3c(=O)c2C1 ZINC000019085992 558841532 /nfs/dbraw/zinc/84/15/32/558841532.db2.gz TWGPPBKBLTZKIB-ZDUSSCGKSA-N 0 2 421.523 1.115 40 0 HDABLN C[C@H](O)[NH+](C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])[C@H](C)O ZINC000584577594 569048715 /nfs/dbraw/zinc/04/87/15/569048715.db2.gz MCKUIPXDWQKPDP-PJSUUKDQSA-N 0 2 414.458 1.957 40 0 HDABLN COc1ccc(OC)c(S(=O)(=O)Nc2c(C)nc(N3CCOCC3)nc2C)c1 ZINC000224303742 569057059 /nfs/dbraw/zinc/05/70/59/569057059.db2.gz FFJSRCBAFFSYPJ-UHFFFAOYSA-N 0 2 408.480 1.748 40 0 HDABLN CC(C)(C)OC(=O)[C@H]([C@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000004684285 557581057 /nfs/dbraw/zinc/58/10/57/557581057.db2.gz QGIHHNDVUYFYBK-IHRRRGAJSA-N 0 2 420.487 1.887 40 0 in-vitro HDABLN COc1cc[n+]([O-])c(CS(=O)(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC ZINC000022065654 558461141 /nfs/dbraw/zinc/46/11/41/558461141.db2.gz BNTHABONYHEKQR-UHFFFAOYSA-N 0 2 415.374 1.789 40 0 in-vitro HDABLN COc1cccc(CN2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)c1 ZINC000019565192 558925202 /nfs/dbraw/zinc/92/52/02/558925202.db2.gz KQBCEDHBNAHWMV-GOSISDBHSA-N 0 2 418.519 1.846 40 0 HDABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N[C@@H]1CCC(=O)N[C@H]1c1ccsc1 ZINC000057742680 568495548 /nfs/dbraw/zinc/49/55/48/568495548.db2.gz QNLSDNPLRDTNKE-PWSUYJOCSA-N 0 2 414.534 1.634 40 0 HDABLN CNS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000222977329 568532863 /nfs/dbraw/zinc/53/28/63/568532863.db2.gz AXUJKPOMARBECN-UHFFFAOYSA-N 0 2 400.478 1.721 40 0 HDABLN COCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)Nc2ccc(N4CCCC4)c(F)c2)[C@@H]3C1=O ZINC000036748628 557852173 /nfs/dbraw/zinc/85/21/73/557852173.db2.gz TXJMURGOKIALET-VQQMMKBISA-N 0 2 415.465 1.793 40 0 HDABLN CCOC(=O)CSc1nnc(NC(=O)CSc2nc(C)cc(=O)[nH]2)s1 ZINC000104556249 559161240 /nfs/dbraw/zinc/16/12/40/559161240.db2.gz KVUOLHGKKAHVGW-UHFFFAOYSA-N 0 2 401.495 1.728 40 0 HDABLN Cc1nn2c(nc(C)c(CCC(=O)Nc3ccc(N4CCOCC4)c(F)c3)c2=O)[nH]1 ZINC000019577119 560874393 /nfs/dbraw/zinc/87/43/93/560874393.db2.gz VHSQGRFIHCFSAG-UHFFFAOYSA-N 0 2 414.441 1.581 40 0 HDABLN C[C@@H](O)[N@H+](C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])[C@H](C)O ZINC000584577592 569048658 /nfs/dbraw/zinc/04/86/58/569048658.db2.gz MCKUIPXDWQKPDP-LAPQFRIASA-N 0 2 414.458 1.957 40 0 HDABLN C[C@@H](O)[N@@H+](C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])[C@H](C)O ZINC000584577592 569048659 /nfs/dbraw/zinc/04/86/59/569048659.db2.gz MCKUIPXDWQKPDP-LAPQFRIASA-N 0 2 414.458 1.957 40 0 HDABLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(N)=O)C2=O)cc1 ZINC000006962908 569336273 /nfs/dbraw/zinc/33/62/73/569336273.db2.gz VGFQRJYLMYCBRH-LFIBNONCSA-N 0 2 409.398 1.616 40 0 HDABLN CCCSC1=NC(=O)C2=c3ccccc3=NC(=C(O)c3ccc(OC)cc3)N2N1 ZINC000588225037 560742644 /nfs/dbraw/zinc/74/26/44/560742644.db2.gz ISMGGOHPCOMFLN-LJQANCHMSA-N 0 2 408.483 1.492 40 0 HDABLN COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cc2nn3c(nc(C)c(C)c3=O)[nH]2)c1 ZINC000019576959 560874248 /nfs/dbraw/zinc/87/42/48/560874248.db2.gz ZIHKHBUHQSMSIA-INIZCTEOSA-N 0 2 411.462 1.958 40 0 HDABLN COCCc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)s1 ZINC000019593890 560875064 /nfs/dbraw/zinc/87/50/64/560875064.db2.gz ORYQQZVBLJIXRB-UHFFFAOYSA-N 0 2 408.505 1.827 40 0 HDABLN COc1ccc(C)cc1NC(=O)C[N@@H+]1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257207634 568778328 /nfs/dbraw/zinc/77/83/28/568778328.db2.gz BIOIWWSKFWDDBZ-IEBWSBKVSA-N 0 2 400.431 1.764 40 0 HDABLN COc1ccc(C)cc1NC(=O)C[N@H+]1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257207634 568778329 /nfs/dbraw/zinc/77/83/29/568778329.db2.gz BIOIWWSKFWDDBZ-IEBWSBKVSA-N 0 2 400.431 1.764 40 0 HDABLN O=C([O-])COc1cccc(C(=O)NC[C@]2(O)CCN(c3cc[nH+]c4ccncc43)C2)c1 ZINC000257244560 568788650 /nfs/dbraw/zinc/78/86/50/568788650.db2.gz ILWPWTHOVGVHBU-JOCHJYFZSA-N 0 2 422.441 1.464 40 0 HDABLN CCOc1ccc(NC(=O)CN2C(=O)S[C@H]([C@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000065090509 558970108 /nfs/dbraw/zinc/97/01/08/558970108.db2.gz WPJUAWCYJXDCSU-VXGBXAGGSA-N 0 2 409.445 1.439 40 0 HDABLN COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000170551436 560767256 /nfs/dbraw/zinc/76/72/56/560767256.db2.gz YJNYQRKCUHMNSP-UHFFFAOYSA-N 0 2 419.503 1.892 40 0 HDABLN C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1 ZINC000100217745 559132196 /nfs/dbraw/zinc/13/21/96/559132196.db2.gz FCJSTHODPQPETK-LBPRGKRZSA-N 0 2 423.539 1.581 40 0 HDABLN O=C(C1CC1)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CC5)C4)[nH]n3c(=O)c2C1 ZINC000100234535 559132870 /nfs/dbraw/zinc/13/28/70/559132870.db2.gz MONSQDWLLGDFCZ-HNNXBMFYSA-N 0 2 409.490 1.846 40 0 HDABLN CNC(=O)COc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1 ZINC000223281326 568544021 /nfs/dbraw/zinc/54/40/21/568544021.db2.gz ONKCTNYVGKWBDG-UHFFFAOYSA-N 0 2 412.493 1.079 40 0 HDABLN NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)cc1 ZINC000223328585 568545342 /nfs/dbraw/zinc/54/53/42/568545342.db2.gz OHMZHMINQLXINP-UHFFFAOYSA-N 0 2 403.825 1.223 40 0 HDABLN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCn2ccnc2)s1 ZINC000223630529 568554112 /nfs/dbraw/zinc/55/41/12/568554112.db2.gz YVPYVKAXKDZJGU-UHFFFAOYSA-N 0 2 406.493 1.664 40 0 HDABLN O=C([O-])COc1ccc(C(=O)NC[C@@]2(O)CCN(c3cc[nH+]c4ccncc43)C2)cc1 ZINC000257339396 568815802 /nfs/dbraw/zinc/81/58/02/568815802.db2.gz ZBMYCFWXVGIYGX-QFIPXVFZSA-N 0 2 422.441 1.464 40 0 HDABLN CC(C)c1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)s1 ZINC000028313668 519890422 /nfs/dbraw/zinc/89/04/22/519890422.db2.gz BIMWIVJPTJTEKX-UHFFFAOYSA-N 0 2 412.493 1.640 40 0 HDABLN NS(=O)(=O)c1cc(I)c(O)c(I)c1 ZINC000004916743 557614078 /nfs/dbraw/zinc/61/40/78/557614078.db2.gz AJZNNQQBMCBVPG-UHFFFAOYSA-N 0 2 424.985 1.249 40 0 HDABLN COCCN1Cc2cccc(C(=O)N[C@@H](C)c3cc(=O)n4[nH]c(C)cc4n3)c2C1=O ZINC000019129770 558845178 /nfs/dbraw/zinc/84/51/78/558845178.db2.gz BAIRZXZDELJCTD-ZDUSSCGKSA-N 0 2 409.446 1.837 40 0 HDABLN CS(=O)(=O)Nc1nc(CC(=O)N[C@@H]2CCC(=O)N[C@H]2c2ccsc2)cs1 ZINC000057742685 568495587 /nfs/dbraw/zinc/49/55/87/568495587.db2.gz ZFOZGAJTTDEVRX-RISCZKNCSA-N 0 2 414.534 1.255 40 0 HDABLN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCn3ccnc3)s2)cc1 ZINC000225192604 568621706 /nfs/dbraw/zinc/62/17/06/568621706.db2.gz MZJNFNLXRFTLEP-UHFFFAOYSA-N 0 2 406.493 1.664 40 0 HDABLN CCS(=O)(=O)N1CCC(C(=O)N[C@@H](c2cc(=O)n3[nH]c(C)cc3n2)C(C)C)CC1 ZINC000100217914 559132189 /nfs/dbraw/zinc/13/21/89/559132189.db2.gz IYIJKVWDRJPNEZ-GOSISDBHSA-N 0 2 423.539 1.618 40 0 HDABLN CS(=O)(=O)[N-]c1ccccc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000048090395 559177046 /nfs/dbraw/zinc/17/70/46/559177046.db2.gz UOPJRWMFBQJMJV-UHFFFAOYSA-N 0 2 417.487 1.745 40 0 HDABLN CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(C)=O)s3)n2)cc1 ZINC000222928679 568531213 /nfs/dbraw/zinc/53/12/13/568531213.db2.gz KZMPXALEYGMLIM-UHFFFAOYSA-N 0 2 424.464 1.424 40 0 HDABLN COC(=O)c1cccc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c1 ZINC000223792820 568559357 /nfs/dbraw/zinc/55/93/57/568559357.db2.gz SZBGTUFXIKSLPQ-UHFFFAOYSA-N 0 2 407.400 1.847 40 0 HDABLN COC(=O)[C@@H]1CN(C(=O)c2sc(NS(C)(=O)=O)nc2C)c2ccccc2O1 ZINC000225876151 568682869 /nfs/dbraw/zinc/68/28/69/568682869.db2.gz DETAATNWJJJHKH-LBPRGKRZSA-N 0 2 411.461 1.404 40 0 HDABLN O=C([O-])COc1cccc(C(=O)NC[C@@]2(O)CCN(c3cc[nH+]c4ccncc43)C2)c1 ZINC000257244561 568788624 /nfs/dbraw/zinc/78/86/24/568788624.db2.gz ILWPWTHOVGVHBU-QFIPXVFZSA-N 0 2 422.441 1.464 40 0 HDABLN COc1cc2cc3[nH]cc(S(=O)(=O)Nc4ccc(C(N)=O)cc4)n3c2cc1OC ZINC000032611953 523019379 /nfs/dbraw/zinc/01/93/79/523019379.db2.gz WTWIWKKIYXVLFG-UHFFFAOYSA-N 0 2 414.443 1.693 40 0 HDABLN CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005501051 557658352 /nfs/dbraw/zinc/65/83/52/557658352.db2.gz QDSCJZMMRKBXNR-DLBZAZTESA-N 0 2 402.451 1.863 40 0 HDABLN CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005501051 557658354 /nfs/dbraw/zinc/65/83/54/557658354.db2.gz QDSCJZMMRKBXNR-DLBZAZTESA-N 0 2 402.451 1.863 40 0 HDABLN COC(=O)c1ccc(CS(=O)(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1 ZINC000020107504 558333883 /nfs/dbraw/zinc/33/38/83/558333883.db2.gz MCDBXFZSPMJSIF-UHFFFAOYSA-N 0 2 421.427 1.988 40 0 HDABLN CC(=O)c1cccc(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1 ZINC000021010414 558429085 /nfs/dbraw/zinc/42/90/85/558429085.db2.gz UNBCYGJEPRKLES-INIZCTEOSA-N 0 2 411.505 1.863 40 0 HDABLN CNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1 ZINC000223294292 568544390 /nfs/dbraw/zinc/54/43/90/568544390.db2.gz VRXQDGYHITWRBG-JXMROGBWSA-N 0 2 408.505 1.713 40 0 HDABLN Cc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000223657220 568555108 /nfs/dbraw/zinc/55/51/08/568555108.db2.gz UWNMUPZQVYDEOX-UHFFFAOYSA-N 0 2 415.562 1.793 40 0 HDABLN Cc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)C)s3)n2)cc1 ZINC000224008863 568566105 /nfs/dbraw/zinc/56/61/05/568566105.db2.gz PGUIXBHVUMXCDI-UHFFFAOYSA-N 0 2 422.492 1.970 40 0 HDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)s1 ZINC000224168457 568572250 /nfs/dbraw/zinc/57/22/50/568572250.db2.gz RECMLTBJXMCRGS-UHFFFAOYSA-N 0 2 402.479 1.562 40 0 HDABLN COC(=O)[C@H]1CN(C(=O)c2sc(NS(C)(=O)=O)nc2C)c2ccccc2O1 ZINC000225876168 568682917 /nfs/dbraw/zinc/68/29/17/568682917.db2.gz DETAATNWJJJHKH-GFCCVEGCSA-N 0 2 411.461 1.404 40 0 HDABLN O=C(NCc1ccc2c(c1)OCO2)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1 ZINC000035315569 557691013 /nfs/dbraw/zinc/69/10/13/557691013.db2.gz LNTXXCZHQFGPBC-UHFFFAOYSA-N 0 2 422.376 1.773 40 0 HDABLN O=C([O-])c1cccc(CN2CC3(C2)C[N@@H+](Cc2cccnc2)C[C@@H]2C[C@@H](O)CN23)c1 ZINC000514290060 560030782 /nfs/dbraw/zinc/03/07/82/560030782.db2.gz SDLQVKDQJITDHU-LEWJYISDSA-N 0 2 408.502 1.285 40 0 biogenic,in-vitro HDABLN O=C([O-])c1cccc(CN2CC3(C2)C[N@H+](Cc2cccnc2)C[C@@H]2C[C@@H](O)CN23)c1 ZINC000514290060 560030783 /nfs/dbraw/zinc/03/07/83/560030783.db2.gz SDLQVKDQJITDHU-LEWJYISDSA-N 0 2 408.502 1.285 40 0 biogenic,in-vitro HDABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(OCC(=O)NC)cc2)nc1C ZINC000223281243 568543905 /nfs/dbraw/zinc/54/39/05/568543905.db2.gz XSEHGTQZLNOQJW-UHFFFAOYSA-N 0 2 413.477 1.554 40 0 HDABLN CC(C)NC(=O)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCN(c2ccccn2)CC1 ZINC000020503901 291191846 /nfs/dbraw/zinc/19/18/46/291191846.db2.gz QTEJZRJYOMFSSZ-SLFFLAALSA-N 0 2 400.571 1.622 40 0 biogenic,in-vitro HDABLN CCS(=O)(=O)N1CCC(C(=O)N[C@H](c2cc(=O)n3[nH]c(C)cc3n2)C(C)C)CC1 ZINC000100217915 559132181 /nfs/dbraw/zinc/13/21/81/559132181.db2.gz IYIJKVWDRJPNEZ-SFHVURJKSA-N 0 2 423.539 1.618 40 0 HDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2cc(OC)ccc2OC)s1 ZINC000223769544 568558670 /nfs/dbraw/zinc/55/86/70/568558670.db2.gz URAMGIKVIVZONM-UHFFFAOYSA-N 0 2 405.479 1.621 40 0 HDABLN O=C([O-])CNc1nc(NC[C@@H]2CCCO2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329058280 568974942 /nfs/dbraw/zinc/97/49/42/568974942.db2.gz WBOCHDVOWTXLRU-ZDUSSCGKSA-N 0 2 412.368 1.973 40 0 HDABLN O=C(Nc1cccc(OCC[NH+]2CCOCC2)c1)[C@H]1CC[C@@H](Cn2cnnn2)CC1 ZINC000524733039 569291801 /nfs/dbraw/zinc/29/18/01/569291801.db2.gz NTQFXZJIRSWLJX-HDICACEKSA-N 0 2 414.510 1.829 40 0 HDABLN O=C(Nc1cccc(OCCN2CCOCC2)c1)[C@H]1CC[C@@H](Cn2cnnn2)CC1 ZINC000524733039 569291802 /nfs/dbraw/zinc/29/18/02/569291802.db2.gz NTQFXZJIRSWLJX-HDICACEKSA-N 0 2 414.510 1.829 40 0 HDABLN Cc1cc(=O)n2[nH]c([C@@H]3CCCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)cc2n1 ZINC000012134375 558333490 /nfs/dbraw/zinc/33/34/90/558333490.db2.gz VRZOWFGAVLVXNI-OAHLLOKOSA-N 0 2 421.523 1.121 40 0 HDABLN O=C([O-])c1cccc(CN2CC3(C2)CN(CCc2ccccc2)C[C@@H]2C[C@@H](O)C[N@H+]23)c1 ZINC000514290163 560030304 /nfs/dbraw/zinc/03/03/04/560030304.db2.gz URJGXPLDBOYCCM-XZOQPEGZSA-N 0 2 421.541 1.933 40 0 biogenic,in-vitro HDABLN O=C([O-])c1cccc(CN2CC3(C2)CN(CCc2ccccc2)C[C@@H]2C[C@@H](O)C[N@@H+]23)c1 ZINC000514290163 560030306 /nfs/dbraw/zinc/03/03/06/560030306.db2.gz URJGXPLDBOYCCM-XZOQPEGZSA-N 0 2 421.541 1.933 40 0 biogenic,in-vitro HDABLN Cc1nn2c(nc(C)c(CCC(=O)Nc3ccccc3CN3CCOCC3)c2=O)[nH]1 ZINC000019577125 560874386 /nfs/dbraw/zinc/87/43/86/560874386.db2.gz JYZDVLDYTGGVPN-UHFFFAOYSA-N 0 2 410.478 1.438 40 0 HDABLN O=C([O-])c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)cc2)c(=O)c1C[NH+]1CCOCC1 ZINC000222673248 568523138 /nfs/dbraw/zinc/52/31/38/568523138.db2.gz IZUNUZFRIQNGSJ-UHFFFAOYSA-N 0 2 423.425 1.849 40 0 HDABLN CCC(=O)Nc1nnc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 ZINC000225679956 568663829 /nfs/dbraw/zinc/66/38/29/568663829.db2.gz LFXPEOOLLQXZDD-UHFFFAOYSA-N 0 2 422.492 1.485 40 0 HDABLN O=C(CN1CCCCCC1=O)N1CCO[C@H](c2cccc(Nc3nncs3)n2)C1 ZINC000257318360 568809899 /nfs/dbraw/zinc/80/98/99/568809899.db2.gz VNORNZGATSBZID-HNNXBMFYSA-N 0 2 416.507 1.979 40 0 HDABLN Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408608681 557532190 /nfs/dbraw/zinc/53/21/90/557532190.db2.gz OMMBDNCZNANTGO-UHFFFAOYSA-N 0 2 403.504 1.858 40 0 HDABLN CC(=O)c1cccc(NS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c1 ZINC000021010412 558429124 /nfs/dbraw/zinc/42/91/24/558429124.db2.gz UNBCYGJEPRKLES-MRXNPFEDSA-N 0 2 411.505 1.863 40 0 HDABLN NS(=O)(=O)c1ccc(NNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 ZINC000013835295 558596828 /nfs/dbraw/zinc/59/68/28/558596828.db2.gz VLPVCVLFLDKLIU-UHFFFAOYSA-N 0 2 417.337 1.335 40 0 HDABLN Cc1nn2c([n-]1)ncc(C(=O)N1CC[NH+](CCOc3cccc(C)c3C)CC1)c2=O ZINC000100772981 560726355 /nfs/dbraw/zinc/72/63/55/560726355.db2.gz MSQILXMGSVMONU-UHFFFAOYSA-N 0 2 410.478 1.180 40 0 HDABLN C[C@H]1O[C@H](Oc2ccc(-c3cc(O)c4c(=O)cc(O)cc-4o3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014807635 560850338 /nfs/dbraw/zinc/85/03/38/560850338.db2.gz RDBPZZVIYGFJKU-CDVUFOGNSA-N 0 2 416.382 1.078 40 0 HDABLN C[C@H]1O[C@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014807635 560850340 /nfs/dbraw/zinc/85/03/40/560850340.db2.gz RDBPZZVIYGFJKU-CDVUFOGNSA-N 0 2 416.382 1.078 40 0 HDABLN O=C([O-])c1[nH]c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C[NH+]1CCOCC1 ZINC000222669606 568523003 /nfs/dbraw/zinc/52/30/03/568523003.db2.gz ABVZVNWMEOQYEA-UHFFFAOYSA-N 0 2 400.218 1.363 40 0 HDABLN CC(=O)Nc1nnc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 ZINC000225369980 568632069 /nfs/dbraw/zinc/63/20/69/568632069.db2.gz YKZKVRMZHVVZIK-UHFFFAOYSA-N 0 2 408.465 1.095 40 0 HDABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000225576495 568653308 /nfs/dbraw/zinc/65/33/08/568653308.db2.gz ZEZRUVMOTOGPEN-UHFFFAOYSA-N 0 2 401.466 1.113 40 0 HDABLN CC(C)(C)OC(=O)[C@H]([C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000001561872 557272183 /nfs/dbraw/zinc/27/21/83/557272183.db2.gz QGIHHNDVUYFYBK-MELADBBJSA-N 0 2 420.487 1.887 40 0 in-vitro HDABLN CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccccc3)[nH]c(=O)c2C1 ZINC000019572619 558930622 /nfs/dbraw/zinc/93/06/22/558930622.db2.gz BGDONMDHVXLJDF-QGZVFWFLSA-N 0 2 416.503 1.455 40 0 HDABLN Cc1cc(C)n(CCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c(=O)n1 ZINC000019572490 558930673 /nfs/dbraw/zinc/93/06/73/558930673.db2.gz WIQZSVFEPHFTKY-UHFFFAOYSA-N 0 2 404.492 1.090 40 0 HDABLN CS(=O)(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)C1CCCCC1)CC2 ZINC000019572410 558930705 /nfs/dbraw/zinc/93/07/05/558930705.db2.gz IPZXQQSDJQWHEW-QGZVFWFLSA-N 0 2 422.551 1.722 40 0 HDABLN CS(=O)(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)C1CCCCC1)CC2 ZINC000019572413 558930732 /nfs/dbraw/zinc/93/07/32/558930732.db2.gz IPZXQQSDJQWHEW-KRWDZBQOSA-N 0 2 422.551 1.722 40 0 HDABLN COc1ccc2c(c1)c(C[C@@H](C)NC(=O)Cc1nn3c(nc(C)cc3=O)[nH]1)cn2C ZINC000019658295 558950254 /nfs/dbraw/zinc/95/02/54/558950254.db2.gz PPIUOJNYQIVOFL-GFCCVEGCSA-N 0 2 408.462 1.929 40 0 HDABLN COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(C)=O)s3)n2)cc1 ZINC000223288281 568544226 /nfs/dbraw/zinc/54/42/26/568544226.db2.gz UYLNWAGYEXYTHB-UHFFFAOYSA-N 0 2 410.437 1.034 40 0 HDABLN O=C([O-])c1cccc(CN2CC3(C2)C[N@@H+](Cc2cccnc2)C[C@H]2C[C@@H](O)CN23)c1 ZINC000514290061 560030798 /nfs/dbraw/zinc/03/07/98/560030798.db2.gz SDLQVKDQJITDHU-NHCUHLMSSA-N 0 2 408.502 1.285 40 0 biogenic,in-vitro HDABLN O=C([O-])c1cccc(CN2CC3(C2)C[N@H+](Cc2cccnc2)C[C@H]2C[C@@H](O)CN23)c1 ZINC000514290061 560030800 /nfs/dbraw/zinc/03/08/00/560030800.db2.gz SDLQVKDQJITDHU-NHCUHLMSSA-N 0 2 408.502 1.285 40 0 biogenic,in-vitro HDABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N[C@H](C)Cn1c2ccccc2oc1=O ZINC000057731727 568496379 /nfs/dbraw/zinc/49/63/79/568496379.db2.gz FFIMWDMFVPCNDJ-SECBINFHSA-N 0 2 410.477 1.549 40 0 HDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)s1 ZINC000225546469 568649651 /nfs/dbraw/zinc/64/96/51/568649651.db2.gz KTTXDBQKNQRRLO-UHFFFAOYSA-N 0 2 423.519 1.008 40 0 HDABLN COc1ccccc1N1CCN(C(=O)c2sc(NS(C)(=O)=O)nc2C)CC1 ZINC000225878665 568683095 /nfs/dbraw/zinc/68/30/95/568683095.db2.gz MHEVJTHEYFBYPL-UHFFFAOYSA-N 0 2 410.521 1.794 40 0 HDABLN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000036208772 558798267 /nfs/dbraw/zinc/79/82/67/558798267.db2.gz ANMQWJBATIWADO-JQFCIGGWSA-N 0 2 402.451 1.863 40 0 HDABLN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000036208772 558798269 /nfs/dbraw/zinc/79/82/69/558798269.db2.gz ANMQWJBATIWADO-JQFCIGGWSA-N 0 2 402.451 1.863 40 0 HDABLN CCOc1ccc(NC(=O)CN2C(=O)S[C@@H]([C@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000065090508 558970097 /nfs/dbraw/zinc/97/00/97/558970097.db2.gz WPJUAWCYJXDCSU-NEPJUHHUSA-N 0 2 409.445 1.439 40 0 HDABLN CS(=O)(=O)Nc1nc(CC(=O)N[C@@H]2CCC(=O)N[C@H]2[C@H]2CC=CCC2)cs1 ZINC000057742699 568495529 /nfs/dbraw/zinc/49/55/29/568495529.db2.gz VOWQVXOUCJVDRC-GHJWDPDVSA-N 0 2 412.537 1.177 40 0 HDABLN Cc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)C)s3)n2)c1 ZINC000223464366 568549666 /nfs/dbraw/zinc/54/96/66/568549666.db2.gz IMBNRWBCHYNBBW-UHFFFAOYSA-N 0 2 422.492 1.970 40 0 HDABLN CC(=O)c1ccc(NS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1 ZINC000021010416 558429155 /nfs/dbraw/zinc/42/91/55/558429155.db2.gz GGQAXKRGMJRUJY-MRXNPFEDSA-N 0 2 411.505 1.863 40 0 HDABLN Cc1ccc(=O)n(CC(=O)N2CC[C@@H](c3cc(=O)n4[nH]c(C(C)(C)C)cc4n3)C2)n1 ZINC000019130964 558845347 /nfs/dbraw/zinc/84/53/47/558845347.db2.gz IKQWAXNDHLLCOY-CQSZACIVSA-N 0 2 410.478 1.614 40 0 HDABLN Cc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)C[C@H]4SC(=O)N(C)C4=O)C3)cc2n1 ZINC000100137902 559130382 /nfs/dbraw/zinc/13/03/82/559130382.db2.gz BSTDCWOLMMVCQC-WCQYABFASA-N 0 2 403.464 1.533 40 0 HDABLN O=C([O-])c1[nH]c(=O)n(-c2cc(Cl)cc(Cl)c2)c(=O)c1C[NH+]1CCOCC1 ZINC000222670063 568522997 /nfs/dbraw/zinc/52/29/97/568522997.db2.gz IOQATEKTFMSYGT-UHFFFAOYSA-N 0 2 400.218 1.363 40 0 HDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)s1 ZINC000224564657 568585553 /nfs/dbraw/zinc/58/55/53/568585553.db2.gz LEXMXIYMIJHQES-UHFFFAOYSA-N 0 2 417.490 1.699 40 0 HDABLN Cc1ccc(=O)n(CC(=O)N2CC[C@H](c3cc(=O)n4[nH]c(C(C)(C)C)cc4n3)C2)n1 ZINC000019130967 558845327 /nfs/dbraw/zinc/84/53/27/558845327.db2.gz IKQWAXNDHLLCOY-AWEZNQCLSA-N 0 2 410.478 1.614 40 0 HDABLN Cc1cc(=O)n2[nH]c([C@@H]3CCCN(C(=O)C[C@H]4SC(=O)N(C)C4=O)C3)cc2n1 ZINC000100137898 559130368 /nfs/dbraw/zinc/13/03/68/559130368.db2.gz BSTDCWOLMMVCQC-DGCLKSJQSA-N 0 2 403.464 1.533 40 0 HDABLN Cc1nc2cc([C@@H]3CCCN(C(=O)CCN4C(=O)CSC4=O)C3)[nH]n2c(=O)c1C ZINC000100137765 559130380 /nfs/dbraw/zinc/13/03/80/559130380.db2.gz BMJWJQMPMLPBFU-CYBMUJFWSA-N 0 2 417.491 1.843 40 0 HDABLN CC(=O)NCCc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1 ZINC000223311466 568544847 /nfs/dbraw/zinc/54/48/47/568544847.db2.gz NPTJWCVMGJOALS-UHFFFAOYSA-N 0 2 410.521 1.633 40 0 HDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1 ZINC000223993713 568565700 /nfs/dbraw/zinc/56/57/00/568565700.db2.gz YGNRMODZYACFBJ-UHFFFAOYSA-N 0 2 403.463 1.375 40 0 HDABLN COCC(=O)N1CC[C@H](c2cc3nc(C)c(CCC(=O)N4CCCC4)c(=O)n3[nH]2)C1 ZINC000257324479 568811690 /nfs/dbraw/zinc/81/16/90/568811690.db2.gz WOVDRGNRQSCQLV-HNNXBMFYSA-N 0 2 415.494 1.261 40 0 HDABLN Cc1cc2nc([C@@H](NC(=O)C3CCN(S(C)(=O)=O)CC3)C(C)C)cc(=O)n2[nH]1 ZINC000019129443 558845215 /nfs/dbraw/zinc/84/52/15/558845215.db2.gz HUKWNFKTSKKCRA-KRWDZBQOSA-N 0 2 409.512 1.228 40 0 HDABLN COc1ccc2c(c1)c(C[C@H](C)NC(=O)Cc1nn3c(nc(C)cc3=O)[nH]1)cn2C ZINC000019658297 558950177 /nfs/dbraw/zinc/95/01/77/558950177.db2.gz PPIUOJNYQIVOFL-LBPRGKRZSA-N 0 2 408.462 1.929 40 0 HDABLN COc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(C)=O)s3)n2)c1 ZINC000225204080 568622743 /nfs/dbraw/zinc/62/27/43/568622743.db2.gz XUUOHLYPJRBOBH-UHFFFAOYSA-N 0 2 410.437 1.034 40 0 HDABLN CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005501045 557658344 /nfs/dbraw/zinc/65/83/44/557658344.db2.gz QDSCJZMMRKBXNR-IAGOWNOFSA-N 0 2 402.451 1.863 40 0 HDABLN CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005501045 557658345 /nfs/dbraw/zinc/65/83/45/557658345.db2.gz QDSCJZMMRKBXNR-IAGOWNOFSA-N 0 2 402.451 1.863 40 0 HDABLN Cc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)cc2n1 ZINC000012134379 558333552 /nfs/dbraw/zinc/33/35/52/558333552.db2.gz VRZOWFGAVLVXNI-HNNXBMFYSA-N 0 2 421.523 1.121 40 0 HDABLN CCCC(=O)N1CCc2c(nc3cc(C4CCN(C(=O)COC)CC4)[nH]n3c2=O)C1 ZINC000100234469 559132931 /nfs/dbraw/zinc/13/29/31/559132931.db2.gz RYJNGDBTTQSBHP-UHFFFAOYSA-N 0 2 415.494 1.472 40 0 HDABLN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCn3ccnc3)s2)c1 ZINC000224057003 568568112 /nfs/dbraw/zinc/56/81/12/568568112.db2.gz RNFHOAFAXUUMAA-UHFFFAOYSA-N 0 2 406.493 1.664 40 0 HDABLN O=C(CN1CCCCCC1=O)N1CCO[C@@H](c2cccc(Nc3nncs3)n2)C1 ZINC000257318361 568809857 /nfs/dbraw/zinc/80/98/57/568809857.db2.gz VNORNZGATSBZID-OAHLLOKOSA-N 0 2 416.507 1.979 40 0 HDABLN COCC(=O)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000008635640 291195011 /nfs/dbraw/zinc/19/50/11/291195011.db2.gz PXYDWAKECVDFSM-BBTUJRGHSA-N 0 2 404.530 1.421 40 0 biogenic,in-vitro HDABLN CC(C)(C)OC(=O)[C@H]([C@@H]1[NH2+][C@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000004684288 557581002 /nfs/dbraw/zinc/58/10/02/557581002.db2.gz QGIHHNDVUYFYBK-BFHYXJOUSA-N 0 2 420.487 1.887 40 0 in-vitro HDABLN C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)CC1 ZINC000012289944 558365687 /nfs/dbraw/zinc/36/56/87/558365687.db2.gz PBKALEAXLUIAAB-UHFFFAOYSA-N 0 2 403.460 1.573 40 0 HDABLN O=C([O-])c1cccc(CN2CC3(C2)CN(CCc2ccccc2)C[C@H]2C[C@@H](O)C[N@H+]23)c1 ZINC000514290161 560030286 /nfs/dbraw/zinc/03/02/86/560030286.db2.gz URJGXPLDBOYCCM-DHIUTWEWSA-N 0 2 421.541 1.933 40 0 biogenic,in-vitro HDABLN O=C([O-])c1cccc(CN2CC3(C2)CN(CCc2ccccc2)C[C@H]2C[C@@H](O)C[N@@H+]23)c1 ZINC000514290161 560030288 /nfs/dbraw/zinc/03/02/88/560030288.db2.gz URJGXPLDBOYCCM-DHIUTWEWSA-N 0 2 421.541 1.933 40 0 biogenic,in-vitro HDABLN Nc1nc(N)c2c([nH+]1)O[C@]1(C2)CCCN(C(=O)c2ccccc2OCC(=O)[O-])CC1 ZINC000257298289 568804041 /nfs/dbraw/zinc/80/40/41/568804041.db2.gz RLBMSXXOERBJEC-HXUWFJFHSA-N 0 2 413.434 1.104 40 0 HDABLN Nc1nc2c(c(N)[nH+]1)C[C@]1(CCCN(C(=O)c3ccccc3OCC(=O)[O-])CC1)O2 ZINC000257298289 568804042 /nfs/dbraw/zinc/80/40/42/568804042.db2.gz RLBMSXXOERBJEC-HXUWFJFHSA-N 0 2 413.434 1.104 40 0 HDABLN O=C([O-])CNc1nc(NC[C@H]2CCCO2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329058278 568974866 /nfs/dbraw/zinc/97/48/66/568974866.db2.gz WBOCHDVOWTXLRU-CYBMUJFWSA-N 0 2 412.368 1.973 40 0 HDABLN O=C(Nc1ccc(OCCN2CCOCC2)cc1)[C@H]1CC[C@H](Cn2cnnn2)CC1 ZINC000524734865 569291836 /nfs/dbraw/zinc/29/18/36/569291836.db2.gz SANZLSFLGJTZIH-IYARVYRRSA-N 0 2 414.510 1.829 40 0 HDABLN CCOC(=O)c1sc([N-]c2ncc(C(=O)N3CC[NH+](C)CC3)c(C)n2)nc1C ZINC000019819555 558289998 /nfs/dbraw/zinc/28/99/98/558289998.db2.gz DGELIDZHTVROQV-UHFFFAOYSA-N 0 2 404.496 1.858 40 0 HDABLN COc1ccc2c(c1)[n+]([O-])c(C(=O)C=C(O)C(=O)Nc1cccc(C)c1C)c(C)[n+]2[O-] ZINC000102950869 559153771 /nfs/dbraw/zinc/15/37/71/559153771.db2.gz WLFQEGOQOIZBGU-UHFFFAOYSA-N 0 2 423.425 1.821 40 0 HDABLN CCOc1ccc(NC(=O)C(O)=CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 ZINC000102978716 559154004 /nfs/dbraw/zinc/15/40/04/559154004.db2.gz HABSHDVCGNMKSS-UHFFFAOYSA-N 0 2 409.398 1.594 40 0 HDABLN 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COCC(=O)N1CC[C@@H](c2cc3nc(C)c(CCC(=O)N4CCCC4)c(=O)n3[nH]2)C1 ZINC000257324480 568811619 /nfs/dbraw/zinc/81/16/19/568811619.db2.gz WOVDRGNRQSCQLV-OAHLLOKOSA-N 0 2 415.494 1.261 40 0 HDABLN CCOc1ccc(OCC)c(S(=O)(=O)Nc2cnc(N3CCOCC3)nc2)c1 ZINC000224274374 569056808 /nfs/dbraw/zinc/05/68/08/569056808.db2.gz GZHNDBPVXYQLSQ-UHFFFAOYSA-N 0 2 408.480 1.911 40 0 HDABLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCC(N)=O)c3)C2=O)cc1 ZINC000006962913 569336256 /nfs/dbraw/zinc/33/62/56/569336256.db2.gz XINHFHBWGNLTMJ-BOPFTXTBSA-N 0 2 409.398 1.616 40 0 HDABLN COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1C(=O)CCC(=O)[O-] ZINC000012530288 291194629 /nfs/dbraw/zinc/19/46/29/291194629.db2.gz LVPKQTDQWSMVPF-INIZCTEOSA-N 0 2 401.419 1.231 40 0 biogenic,in-vitro HDABLN CC(C)(C)OC(=O)[C@H]([C@H]1[NH2+][C@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000004684286 557581019 /nfs/dbraw/zinc/58/10/19/557581019.db2.gz QGIHHNDVUYFYBK-MJBXVCDLSA-N 0 2 420.487 1.887 40 0 in-vitro HDABLN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005501037 557658432 /nfs/dbraw/zinc/65/84/32/557658432.db2.gz QDSCJZMMRKBXNR-IRXDYDNUSA-N 0 2 402.451 1.863 40 0 HDABLN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005501037 557658434 /nfs/dbraw/zinc/65/84/34/557658434.db2.gz QDSCJZMMRKBXNR-IRXDYDNUSA-N 0 2 402.451 1.863 40 0 HDABLN COCCN1Cc2cccc(C(=O)N[C@H](C)c3cc(=O)n4[nH]c(C)cc4n3)c2C1=O ZINC000019129774 558845189 /nfs/dbraw/zinc/84/51/89/558845189.db2.gz BAIRZXZDELJCTD-CYBMUJFWSA-N 0 2 409.446 1.837 40 0 HDABLN Cc1cc2nc([C@H](NC(=O)C3CCN(S(C)(=O)=O)CC3)C(C)C)cc(=O)n2[nH]1 ZINC000019129439 558845205 /nfs/dbraw/zinc/84/52/05/558845205.db2.gz HUKWNFKTSKKCRA-QGZVFWFLSA-N 0 2 409.512 1.228 40 0 HDABLN C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1 ZINC000100217749 559132158 /nfs/dbraw/zinc/13/21/58/559132158.db2.gz FCJSTHODPQPETK-GFCCVEGCSA-N 0 2 423.539 1.581 40 0 HDABLN CCOc1ccc(NC(=O)CN2C(=O)S[C@@H]([C@@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000101375876 559146687 /nfs/dbraw/zinc/14/66/87/559146687.db2.gz WPJUAWCYJXDCSU-RYUDHWBXSA-N 0 2 409.445 1.439 40 0 HDABLN CNS(=O)(=O)c1ccc(C)c(NC(=O)c2sc(NS(C)(=O)=O)nc2C)c1 ZINC000225876510 568682878 /nfs/dbraw/zinc/68/28/78/568682878.db2.gz IAEFLQUDEJIRGN-UHFFFAOYSA-N 0 2 418.522 1.292 40 0 HDABLN Cc1cc(N2CCC(O)(CN(C)C(=O)CCCC(=O)[O-])CC2)c2cnccc2[nH+]1 ZINC000257299262 568804281 /nfs/dbraw/zinc/80/42/81/568804281.db2.gz RPIQZOUJQXPDKN-UHFFFAOYSA-N 0 2 400.479 1.983 40 0 HDABLN C[C@H](O)[NH+](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])[C@H](C)O ZINC000584577595 569048690 /nfs/dbraw/zinc/04/86/90/569048690.db2.gz MCKUIPXDWQKPDP-YRVVQQKDSA-N 0 2 414.458 1.957 40 0 HDABLN NC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000006045776 569329511 /nfs/dbraw/zinc/32/95/11/569329511.db2.gz DHYOOCCTIVKNFE-LZYBPNLTSA-N 0 2 406.373 1.932 40 0 HDABLN O=C1C(=Cc2ccc(Cl)cc2)N=C(c2ccccc2)N1Nc1nc(O)cc(=O)[nH]1 ZINC000005838660 557676834 /nfs/dbraw/zinc/67/68/34/557676834.db2.gz BFRKPOSWQTWIKZ-GDNBJRDFSA-N 0 2 407.817 1.877 40 0 HDABLN Nc1cc(SCC(=O)[O-])[nH+]c(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)n1 ZINC000049470247 558849533 /nfs/dbraw/zinc/84/95/33/558849533.db2.gz ZFKLGVDSEVWJMW-UHFFFAOYSA-N 0 2 422.532 1.805 40 0 HDABLN CCCSC1=NC(=O)C2=c3ccccc3=NC(=C(O)c3ccc(OC)cc3)N2N1 ZINC000588225036 560742685 /nfs/dbraw/zinc/74/26/85/560742685.db2.gz ISMGGOHPCOMFLN-IBGZPJMESA-N 0 2 408.483 1.492 40 0 HDABLN O=C(Cc1nn2c(nc3c(c2=O)CCCC3)[nH]1)Nc1ccc(N2CCOCC2)cc1 ZINC000016428290 560860427 /nfs/dbraw/zinc/86/04/27/560860427.db2.gz KKVKRRCBQOIZFV-UHFFFAOYSA-N 0 2 408.462 1.314 40 0 HDABLN Cc1nc(NS(=O)(=O)c2cc3oc(=O)n(C)c3cc2C)sc1C(=O)N(C)C ZINC000223340934 568545731 /nfs/dbraw/zinc/54/57/31/568545731.db2.gz ARQYPNMJSHTYBP-UHFFFAOYSA-N 0 2 410.477 1.707 40 0 HDABLN C[NH+](Cc1cn(C[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C(=O)NC2CC2)nn1)Cc1ccccc1 ZINC000008299306 291193427 /nfs/dbraw/zinc/19/34/27/291193427.db2.gz UHSFBSCCYXLALK-BWAGFHJFSA-N 0 2 408.550 1.899 40 0 biogenic,in-vitro HDABLN O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ccccn2)CC1)c1ccco1 ZINC000020503888 291199865 /nfs/dbraw/zinc/19/98/65/291199865.db2.gz VTAIUASQZPAGGI-SLFFLAALSA-N 0 2 409.534 1.937 40 0 biogenic,in-vitro HDABLN CN(C)S(=O)(=O)c1ccc(CCc2nc(N3CCCC3)c(C(=O)[O-])c[nH+]2)cc1 ZINC000049469141 558849507 /nfs/dbraw/zinc/84/95/07/558849507.db2.gz MMDLFCYFLBKVES-UHFFFAOYSA-N 0 2 404.492 1.811 40 0 HDABLN COc1cccc(CN2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)c1 ZINC000019565195 558925227 /nfs/dbraw/zinc/92/52/27/558925227.db2.gz KQBCEDHBNAHWMV-SFHVURJKSA-N 0 2 418.519 1.846 40 0 HDABLN O=C(C1CC1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CC5)C4)[nH]n3c(=O)c2C1 ZINC000100234533 559132897 /nfs/dbraw/zinc/13/28/97/559132897.db2.gz MONSQDWLLGDFCZ-OAHLLOKOSA-N 0 2 409.490 1.846 40 0 HDABLN CCOc1ccc(NC(=O)CN2C(=O)S[C@H]([C@@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000101375880 559146684 /nfs/dbraw/zinc/14/66/84/559146684.db2.gz WPJUAWCYJXDCSU-NWDGAFQWSA-N 0 2 409.445 1.439 40 0 HDABLN CCCc1c(O)nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)[nH]c1=O ZINC000008964377 560640252 /nfs/dbraw/zinc/64/02/52/560640252.db2.gz MHBNRGDMRVEKOQ-UHFFFAOYSA-N 0 2 407.492 1.896 40 0 HDABLN COc1ccc(OC)c([C@H]2CCCN2C(=O)Cc2nn3c(nc(C)c(C)c3=O)[nH]2)c1 ZINC000019576961 560874243 /nfs/dbraw/zinc/87/42/43/560874243.db2.gz ZIHKHBUHQSMSIA-MRXNPFEDSA-N 0 2 411.462 1.958 40 0 HDABLN Cc1ccccc1-c1noc(CNS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)n1 ZINC000223388297 568547300 /nfs/dbraw/zinc/54/73/00/568547300.db2.gz OPJHIFXKHZHKRV-UHFFFAOYSA-N 0 2 422.492 1.970 40 0 HDABLN COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(C)=O)s3)s2)cc1 ZINC000225487396 568642016 /nfs/dbraw/zinc/64/20/16/568642016.db2.gz SECPSXQYPCVPSG-UHFFFAOYSA-N 0 2 412.478 1.824 40 0 HDABLN