smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OC1(c2cccc(C(F)(F)F)c2)CC[NH+](Cc2nnnn2CCc2ccccc2)CC1 ZINC000008828642 562964571 /nfs/dbraw/zinc/96/45/71/562964571.db2.gz GZMZKTXRQHCPON-UHFFFAOYSA-N 1 2 431.462 3.418 3 0 IGAFLO Oc1cc(O)c(-c2noc3ccc(NCC[NH+]4CCOCC4)cc32)cc1Br ZINC000014974443 563016810 /nfs/dbraw/zinc/01/68/10/563016810.db2.gz ZYDLLQQSZLGFKF-UHFFFAOYSA-N 1 2 434.290 3.413 1 0 IGAFLO CC1(C)C(C(=O)c2cn(CC[NH+]3CCOCC3)c3cccc(NS(C)(=O)=O)c23)C1(C)C ZINC000014975848 563016885 /nfs/dbraw/zinc/01/68/85/563016885.db2.gz IMVPJCWCKUNHSI-UHFFFAOYSA-N 1 2 447.601 3.210 1 0 IGAFLO Fc1ccc([C@@H]2C[C@@H](N3CC[NH+](CCN4CCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000022940824 563026825 /nfs/dbraw/zinc/02/68/25/563026825.db2.gz AVOSQJJHXGCJIZ-JTHBVZDNSA-N 1 2 442.579 3.349 1 0 IGAFLO COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn(CC[NH+]3CCOCC3)c21 ZINC000026186658 563029843 /nfs/dbraw/zinc/02/98/43/563029843.db2.gz CPTXZVAIZCMESQ-LAMXGVLKSA-N 1 2 440.588 3.322 1 0 IGAFLO O=C1NCCN1CC[NH+]1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026382158 563031477 /nfs/dbraw/zinc/03/14/77/563031477.db2.gz MYVPKBWFYFYMBK-GMAHTHKFSA-N 1 2 426.511 3.184 1 0 IGAFLO Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CC[NH+](C(C)C)CC1 ZINC000029038111 563071711 /nfs/dbraw/zinc/07/17/11/563071711.db2.gz JJZMAUGBAQWGNV-UNMCSNQZSA-N 1 2 447.645 3.362 1 0 IGAFLO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OCc1c[nH]c[nH+]1 ZINC000029566120 563082572 /nfs/dbraw/zinc/08/25/72/563082572.db2.gz CJQBVEGZKWGXGA-JOCHJYFZSA-N 1 2 431.496 3.087 1 0 IGAFLO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OCc1c[nH+]c[nH]1 ZINC000029566120 563082573 /nfs/dbraw/zinc/08/25/73/563082573.db2.gz CJQBVEGZKWGXGA-JOCHJYFZSA-N 1 2 431.496 3.087 1 0 IGAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N=C2C)CC1 ZINC000040943732 563113653 /nfs/dbraw/zinc/11/36/53/563113653.db2.gz YTUVCBHWXNZHCJ-XZOQPEGZSA-N 1 2 436.581 3.293 1 0 IGAFLO CSCC[C@H](c1nnnn1C(C)(C)C)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095599183 563192344 /nfs/dbraw/zinc/19/23/44/563192344.db2.gz PNWCKQBWACVCQN-GOSISDBHSA-N 1 2 429.594 3.202 3 0 IGAFLO CN(Cc1nccs1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000013636895 562998313 /nfs/dbraw/zinc/99/83/13/562998313.db2.gz CQVJFMSLFQKXSW-NRFANRHFSA-N 1 2 434.565 3.159 3 0 IGAFLO CN(Cc1nccs1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000013636895 562998315 /nfs/dbraw/zinc/99/83/15/562998315.db2.gz CQVJFMSLFQKXSW-NRFANRHFSA-N 1 2 434.565 3.159 3 0 IGAFLO S=C(NCc1cccc(I)c1)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000013808003 563008690 /nfs/dbraw/zinc/00/86/90/563008690.db2.gz UUZKSECOFPKBDH-UHFFFAOYSA-N 1 2 426.327 3.268 1 0 IGAFLO S=C(NCc1cccc(I)c1)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000013808003 563008691 /nfs/dbraw/zinc/00/86/91/563008691.db2.gz UUZKSECOFPKBDH-UHFFFAOYSA-N 1 2 426.327 3.268 1 0 IGAFLO O=C(Nc1cc[n+]([O-])cc1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028012246 563049682 /nfs/dbraw/zinc/04/96/82/563049682.db2.gz MZNHDUYXFFIZHG-QHCPKHFHSA-N 1 2 449.942 3.406 1 0 IGAFLO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1n[nH]c(=S)o1)C2 ZINC000028262399 563052461 /nfs/dbraw/zinc/05/24/61/563052461.db2.gz UKJJYGWKCLKGDT-IHNCAGORSA-N 1 2 439.537 3.129 1 0 IGAFLO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1n[nH]c(=S)o1)C2 ZINC000028262399 563052462 /nfs/dbraw/zinc/05/24/62/563052462.db2.gz UKJJYGWKCLKGDT-IHNCAGORSA-N 1 2 439.537 3.129 1 0 IGAFLO O=S(=O)(Cc1cccc(Cl)c1Cl)c1nc2cc(N3CC[NH2+]CC3)c(F)cc2[nH]1 ZINC000029050429 563072977 /nfs/dbraw/zinc/07/29/77/563072977.db2.gz DRYTYYZFPGOGGU-UHFFFAOYSA-N 1 2 443.331 3.392 1 0 IGAFLO Cc1c(Cn2ncc(N3CC[NH2+]CC3)c(Cl)c2=O)cccc1NC(=O)C1CCCCC1 ZINC000040379693 563099493 /nfs/dbraw/zinc/09/94/93/563099493.db2.gz MIHOQPRBLAIHGB-UHFFFAOYSA-N 1 2 443.979 3.182 1 0 IGAFLO C[C@H](Oc1cccc2[nH+]c(N(C)C)ccc21)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C ZINC000045261059 563127720 /nfs/dbraw/zinc/12/77/20/563127720.db2.gz RTDHPLYJBCQAII-MOPGFXCFSA-N 1 2 446.551 3.441 1 0 IGAFLO Cc1nnsc1C(=O)N1CCC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000061969845 563152079 /nfs/dbraw/zinc/15/20/79/563152079.db2.gz WOSYESCSLYWFOT-QGZVFWFLSA-N 1 2 439.507 3.292 3 0 IGAFLO C[NH+]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4c(Cl)cccc4Cl)c3c2)CC1 ZINC000064454405 563153678 /nfs/dbraw/zinc/15/36/78/563153678.db2.gz DUVGAHFDIBSNHU-UHFFFAOYSA-N 1 2 425.341 3.454 1 0 IGAFLO C[C@@H]1CC[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)[nH+]c(N)n1 ZINC000064502325 563153844 /nfs/dbraw/zinc/15/38/44/563153844.db2.gz TXXYVBLFLGPQOR-ZBFHGGJFSA-N 1 2 442.527 3.428 1 0 in-vitro IGAFLO C[C@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)[nH+]c(N)n1 ZINC000071329908 563162382 /nfs/dbraw/zinc/16/23/82/563162382.db2.gz TXXYVBLFLGPQOR-GOEBONIOSA-N 1 2 442.527 3.428 1 0 IGAFLO COc1ccc(NC(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)[N@@H+]3Cc2ccccn2)cc1 ZINC000095570814 563184397 /nfs/dbraw/zinc/18/43/97/563184397.db2.gz NQYQWYBLZOGQEU-SMIHKQSGSA-N 1 2 430.508 3.471 1 0 IGAFLO COc1ccc(NC(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)[N@H+]3Cc2ccccn2)cc1 ZINC000095570814 563184399 /nfs/dbraw/zinc/18/43/99/563184399.db2.gz NQYQWYBLZOGQEU-SMIHKQSGSA-N 1 2 430.508 3.471 1 0 IGAFLO O=C(C1CCOCC1)N1[C@H](CO)[C@@H](c2ccccc2)C12C[NH+](Cc1cccc(Cl)c1)C2 ZINC000095796746 563194574 /nfs/dbraw/zinc/19/45/74/563194574.db2.gz HVJISOPRJIIBMM-DHIUTWEWSA-N 1 2 440.971 3.308 1 0 IGAFLO CN1CC[NH+]=C1c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3O)n2)c1 ZINC000001911692 562925401 /nfs/dbraw/zinc/92/54/01/562925401.db2.gz RFXKVRQVMAZJNN-UHFFFAOYSA-N 1 2 447.451 3.046 1 0 IGAFLO COc1ccc2[nH]c(CCN(C)C(=O)[C@H]3CCC(=O)N(Cc4cccc(F)c4)C3)[nH+]c2c1 ZINC000012433567 562982141 /nfs/dbraw/zinc/98/21/41/562982141.db2.gz PRRWGYCFCXHGAW-KRWDZBQOSA-N 1 2 438.503 3.150 3 0 IGAFLO COc1cc(O)c([C@@H](CC[NH+]2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661557 562999704 /nfs/dbraw/zinc/99/97/04/562999704.db2.gz SKXGODFDNFSAJF-SFHVURJKSA-N 1 2 447.528 3.289 3 0 IGAFLO CC[N@@H+]1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC ZINC000026160354 563029179 /nfs/dbraw/zinc/02/91/79/563029179.db2.gz JNFBCMWINGLNPB-VIFPVBQESA-N 1 2 436.144 3.140 1 0 IGAFLO CC[N@H+]1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC ZINC000026160354 563029181 /nfs/dbraw/zinc/02/91/81/563029181.db2.gz JNFBCMWINGLNPB-VIFPVBQESA-N 1 2 436.144 3.140 1 0 IGAFLO O=C(O)c1c2n(c3cc(N4CC[NH2+]CC4)c(F)cc3c1=O)[C@@H](c1ccc(F)cc1)S2 ZINC000027525967 563043272 /nfs/dbraw/zinc/04/32/72/563043272.db2.gz GDHCLNWKEUXYPH-LJQANCHMSA-N 1 2 429.448 3.040 1 0 IGAFLO O=C(Nc1ccc[n+]([O-])c1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027997042 563049118 /nfs/dbraw/zinc/04/91/18/563049118.db2.gz OQWJKOITLPKNGK-QHCPKHFHSA-N 1 2 449.942 3.406 1 0 IGAFLO CCOC(=O)CN1C(=O)N(CCCc2c[nH+]cn2C)C(=O)[C@]1(C)c1cccc2ccccc21 ZINC000028571983 563059456 /nfs/dbraw/zinc/05/94/56/563059456.db2.gz DVKDXGDRDHMPRP-VWLOTQADSA-N 1 2 448.523 3.249 1 0 IGAFLO COC(=O)C1=C2CCC3=C2[C@@]2(C1)C1=[NH+]C[C@@H](C)[C@]14CC[C@@]2(COC(C)=O)[C@H](CC3)[C@H]4O ZINC000038212242 563097035 /nfs/dbraw/zinc/09/70/35/563097035.db2.gz KCRZOEFHAZOKQB-HMLMFSKASA-N 1 2 425.525 3.141 1 0 IGAFLO C[N@@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)[nH]3)sc2C1 ZINC000066066416 563157115 /nfs/dbraw/zinc/15/71/15/563157115.db2.gz VFPXGDDIPBZISK-UHFFFAOYSA-N 1 2 429.933 3.295 1 0 IGAFLO C[N@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)[nH]3)sc2C1 ZINC000066066416 563157116 /nfs/dbraw/zinc/15/71/16/563157116.db2.gz VFPXGDDIPBZISK-UHFFFAOYSA-N 1 2 429.933 3.295 1 0 IGAFLO Cc1cc(C(=O)NC2CC[NH+]([C@@H](c3cncnc3)c3ccc(Cl)cc3F)CC2)[nH]n1 ZINC000072184906 563167871 /nfs/dbraw/zinc/16/78/71/563167871.db2.gz VXOPEXHNHPAYSO-FQEVSTJZSA-N 1 2 428.899 3.284 1 0 IGAFLO COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2cncc(F)c2)ccc1-n1c[nH+]c(C)c1 ZINC000073198296 563170017 /nfs/dbraw/zinc/17/00/17/563170017.db2.gz PYIFQPHKHQKXCO-IFFFKVKWSA-N 1 2 449.486 3.392 1 0 IGAFLO CCCCn1nnnc1[C@@H](CCSC)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095569141 563184028 /nfs/dbraw/zinc/18/40/28/563184028.db2.gz GFBCNOSXCBJKJM-LJQANCHMSA-N 1 2 429.594 3.248 3 0 IGAFLO Cc1cc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3c2cccc3F)cn(C)c1=O ZINC000095577643 563186412 /nfs/dbraw/zinc/18/64/12/563186412.db2.gz PWBMZGIIIRTNKV-RUZDIDTESA-N 1 2 425.467 3.301 1 0 IGAFLO Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3Cl)ccc12 ZINC000095921058 563195050 /nfs/dbraw/zinc/19/50/50/563195050.db2.gz QJNFNCVAIRRBKM-UHFFFAOYSA-N 1 2 425.916 3.219 1 0 in-vitro IGAFLO CN(CCOc1ccc([C@H]2N(Cc3ccccc3)C(=O)C[S@@]2=O)cc1)c1cccc[nH+]1 ZINC000096906211 563197599 /nfs/dbraw/zinc/19/75/99/563197599.db2.gz NZCFSJWZAWEWED-QXNWPYRLSA-N 1 2 435.549 3.387 1 0 IGAFLO CCCCCC(=O)c1ccc(OCCC[NH+]2CCN(C(=O)N3CCOCC3)CC2)cc1 ZINC000013444585 562986771 /nfs/dbraw/zinc/98/67/71/562986771.db2.gz RHEMXJFXAARMOY-UHFFFAOYSA-N 1 2 431.577 3.288 1 0 IGAFLO O=C(NCC[NH+]1CCOCC1)[C@]1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1 ZINC000013829096 563010891 /nfs/dbraw/zinc/01/08/91/563010891.db2.gz HYAWSCSTPPFRAZ-YOGOOIESSA-N 1 2 426.479 3.106 3 0 IGAFLO O=C(c1ccc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccccc3)C2)cc1)C1CC1 ZINC000013859882 563012370 /nfs/dbraw/zinc/01/23/70/563012370.db2.gz INULYJUFVOFQOR-FQEVSTJZSA-N 1 2 428.554 3.101 1 0 IGAFLO O=C(c1ccc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccccc3)C2)cc1)C1CC1 ZINC000013859882 563012372 /nfs/dbraw/zinc/01/23/72/563012372.db2.gz INULYJUFVOFQOR-FQEVSTJZSA-N 1 2 428.554 3.101 1 0 IGAFLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c12 ZINC000020109169 563023719 /nfs/dbraw/zinc/02/37/19/563023719.db2.gz FOIUBNUCXUXUPK-UHFFFAOYSA-N 1 2 438.503 3.342 3 0 IGAFLO COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccco2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000022907231 563025739 /nfs/dbraw/zinc/02/57/39/563025739.db2.gz SALAGFVAPQTVLN-FQEVSTJZSA-N 1 2 442.537 3.375 3 0 IGAFLO COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccco2)[N@H+]2CCc3ccccc3C2)c1 ZINC000022907231 563025740 /nfs/dbraw/zinc/02/57/40/563025740.db2.gz SALAGFVAPQTVLN-FQEVSTJZSA-N 1 2 442.537 3.375 3 0 IGAFLO COc1ccc(C[NH+]2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000024119362 563027266 /nfs/dbraw/zinc/02/72/66/563027266.db2.gz OLEBDHFJFRHPFI-UHFFFAOYSA-N 1 2 439.600 3.062 1 0 IGAFLO Cc1cccc(Nc2nccc(Nc3cccc(C(=O)NCC[NH+]4CCOCC4)c3)n2)c1 ZINC000039301137 563099071 /nfs/dbraw/zinc/09/90/71/563099071.db2.gz MUPFAUQJRWXEFA-UHFFFAOYSA-N 1 2 432.528 3.334 1 0 IGAFLO CN(C(=O)Nc1c(Cl)cccc1Cl)c1cc(NCC[NH+]2CCOCC2)ncn1 ZINC000040763987 563106521 /nfs/dbraw/zinc/10/65/21/563106521.db2.gz HWLSEFZNSVILGW-UHFFFAOYSA-N 1 2 425.320 3.196 1 0 IGAFLO COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cn2)ccc1-n1c[nH+]c(C)c1 ZINC000073198295 563170013 /nfs/dbraw/zinc/17/00/13/563170013.db2.gz BWRYOPQHNVLWIK-XMZCUOJSSA-N 1 2 449.486 3.392 1 0 IGAFLO COc1ccccc1N1CC[NH+](Cc2cn3cc(I)ccc3n2)CC1 ZINC000089774818 563180488 /nfs/dbraw/zinc/18/04/88/563180488.db2.gz LAVWIAQCYKFCMG-UHFFFAOYSA-N 1 2 448.308 3.270 1 0 IGAFLO C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OC(F)(F)F)cc3)c3c2nc[nH+]c3N)C1 ZINC000095573395 563185067 /nfs/dbraw/zinc/18/50/67/563185067.db2.gz ZMBSAKQLOAAWCL-CYBMUJFWSA-N 1 2 432.406 3.324 1 0 IGAFLO Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3c2cccc3F)cn(C)c1=O ZINC000095577644 563186378 /nfs/dbraw/zinc/18/63/78/563186378.db2.gz PWBMZGIIIRTNKV-VWLOTQADSA-N 1 2 425.467 3.301 1 0 IGAFLO Cc1cc(CCn2cc(-c3cccnc3)[nH+]c2Cn2c3cnccc3n(C3CC3)c2=O)on1 ZINC000095592682 563190570 /nfs/dbraw/zinc/19/05/70/563190570.db2.gz QSGWYXDXBMKIMT-UHFFFAOYSA-N 1 2 441.495 3.379 1 0 IGAFLO O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)[N@H+]2Cc1ccccc1Cl ZINC000095599339 563192464 /nfs/dbraw/zinc/19/24/64/563192464.db2.gz OSVYJHOJTLHNKI-YTFSRNRJSA-N 1 2 426.944 3.442 1 0 IGAFLO O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)[N@@H+]2Cc1ccccc1Cl ZINC000095599339 563192465 /nfs/dbraw/zinc/19/24/65/563192465.db2.gz OSVYJHOJTLHNKI-YTFSRNRJSA-N 1 2 426.944 3.442 1 0 IGAFLO CC(C)(C)OC(=O)N1CC[NH+](Cc2ccn(Cc3ccc(Cl)cc3)c(=O)c2O)CC1 ZINC000096173250 563195896 /nfs/dbraw/zinc/19/58/96/563195896.db2.gz UPJZLOCUUOIMNC-UHFFFAOYSA-N 1 2 433.936 3.308 1 0 IGAFLO CCOc1cccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3[C@@H]2OC[C@@H](O)[C@H]2O)c1 ZINC000013674243 563000270 /nfs/dbraw/zinc/00/02/70/563000270.db2.gz LJPZOGRFIVUFKR-ZILOHOTNSA-N 1 2 432.480 3.491 1 0 IGAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)c3ccccc3[C@H]2c2ccccn2)CC1 ZINC000013776805 563005895 /nfs/dbraw/zinc/00/58/95/563005895.db2.gz ANWIIPBIJAWMDI-VWLOTQADSA-N 1 2 428.536 3.458 1 0 IGAFLO Cc1ccc(S(=O)(=O)N[C@H]2CC[N@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1 ZINC000013859893 563012453 /nfs/dbraw/zinc/01/24/53/563012453.db2.gz PFSYJJKLBNXBAA-NRFANRHFSA-N 1 2 442.581 3.409 1 0 IGAFLO Cc1ccc(S(=O)(=O)N[C@H]2CC[N@@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1 ZINC000013859893 563012455 /nfs/dbraw/zinc/01/24/55/563012455.db2.gz PFSYJJKLBNXBAA-NRFANRHFSA-N 1 2 442.581 3.409 1 0 IGAFLO CCOC(=O)c1cc(CCn2c[nH+]c3c2NC=NC[C@H]3O)c2c(c1OC(C)C)CCCC2 ZINC000013861955 563012851 /nfs/dbraw/zinc/01/28/51/563012851.db2.gz OPUDRWIUDPULFE-HXUWFJFHSA-N 1 2 440.544 3.456 1 0 IGAFLO O=C1NCCN1CC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026375730 563031044 /nfs/dbraw/zinc/03/10/44/563031044.db2.gz MYVPKBWFYFYMBK-GGAORHGYSA-N 1 2 426.511 3.184 1 0 IGAFLO C[C@@]1(C(=O)Nc2cccnc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1 ZINC000045286627 563128376 /nfs/dbraw/zinc/12/83/76/563128376.db2.gz RGGGQYILVSQJDN-QHCPKHFHSA-N 1 2 443.515 3.466 1 0 IGAFLO C[C@@]1(C(=O)Nc2cccc(NS(C)(=O)=O)c2)CC[N@@H+]1Cc1ccccc1OC(F)F ZINC000061897275 563147517 /nfs/dbraw/zinc/14/75/17/563147517.db2.gz YUPJZKMMVSJLCV-FQEVSTJZSA-N 1 2 439.484 3.263 3 0 IGAFLO C[C@@]1(C(=O)Nc2cccc(NS(C)(=O)=O)c2)CC[N@H+]1Cc1ccccc1OC(F)F ZINC000061897275 563147518 /nfs/dbraw/zinc/14/75/18/563147518.db2.gz YUPJZKMMVSJLCV-FQEVSTJZSA-N 1 2 439.484 3.263 3 0 IGAFLO C[C@@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)[nH+]c(N)n1 ZINC000071296699 563161808 /nfs/dbraw/zinc/16/18/08/563161808.db2.gz TXXYVBLFLGPQOR-GDBMZVCRSA-N 1 2 442.527 3.428 1 0 IGAFLO CC(=O)N1CCc2ccc(C(=O)CCCN3CC[NH+](Cc4ccccc4)CC3)cc2CC1 ZINC000073196004 563169903 /nfs/dbraw/zinc/16/99/03/563169903.db2.gz VQTCAOXIAPFHHQ-UHFFFAOYSA-N 1 2 433.596 3.414 1 0 IGAFLO Cc1ncc(CCn2cc(-c3cccnc3)[nH+]c2Cn2c3cnccc3n(C3CC3)c2=O)o1 ZINC000095592627 563190551 /nfs/dbraw/zinc/19/05/51/563190551.db2.gz ZOEIADDXVOXXTG-UHFFFAOYSA-N 1 2 441.495 3.379 1 0 IGAFLO FC(F)(F)c1ccc2c(c1)nnn2C1CC[NH+](Cc2nnnn2Cc2ccccc2)CC1 ZINC000006551688 562947276 /nfs/dbraw/zinc/94/72/76/562947276.db2.gz ULFCKZVHNLJQOA-UHFFFAOYSA-N 1 2 442.449 3.322 3 0 IGAFLO O=C(c1nc2ccc(Cl)cn2c1C[NH+]1CCC(CO)CC1)N1CCc2ccccc2C1 ZINC000011819708 562979374 /nfs/dbraw/zinc/97/93/74/562979374.db2.gz RFHZZQSHQBHYPM-UHFFFAOYSA-N 1 2 438.959 3.391 3 0 IGAFLO COc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1 ZINC000019084845 563022367 /nfs/dbraw/zinc/02/23/67/563022367.db2.gz PMBSCFVSSGAIJL-QFIPXVFZSA-N 1 2 444.539 3.426 3 0 IGAFLO COc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1 ZINC000019084845 563022369 /nfs/dbraw/zinc/02/23/69/563022369.db2.gz PMBSCFVSSGAIJL-QFIPXVFZSA-N 1 2 444.539 3.426 3 0 IGAFLO O=S(=O)(Nc1ccc2[nH]cc(CC[NH+]3CCOCC3)c2c1)c1ccc2ccccc2n1 ZINC000028111992 563050830 /nfs/dbraw/zinc/05/08/30/563050830.db2.gz PQKFQFVOESWCRV-UHFFFAOYSA-N 1 2 436.537 3.392 1 0 IGAFLO Cc1csc2c1ncnc2N[C@@H](C)C[NH+]1CCN(S(=O)(=O)c2ccccc2C)CC1 ZINC000029126987 563074807 /nfs/dbraw/zinc/07/48/07/563074807.db2.gz QHZZKPZSTGOWRD-KRWDZBQOSA-N 1 2 445.614 3.115 1 0 IGAFLO CCOc1cc(N(C)C)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000029210613 563076646 /nfs/dbraw/zinc/07/66/46/563076646.db2.gz CRZLISBEGWWGET-GOSISDBHSA-N 1 2 431.964 3.436 1 0 IGAFLO CCOc1cc(N(C)C)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000029210613 563076647 /nfs/dbraw/zinc/07/66/47/563076647.db2.gz CRZLISBEGWWGET-GOSISDBHSA-N 1 2 431.964 3.436 1 0 IGAFLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C ZINC000032303493 563084228 /nfs/dbraw/zinc/08/42/28/563084228.db2.gz GMSVFFLMMJRKCT-UHFFFAOYSA-N 1 2 448.567 3.189 3 0 IGAFLO COc1ccc([C@H]2[C@H]3CCc4ccc(OCC[NH+]5CCOCC5)cc4C3=NN2C(C)=O)cc1 ZINC000040753775 563106235 /nfs/dbraw/zinc/10/62/35/563106235.db2.gz XEVWZDRTXPRECQ-OZXSUGGESA-N 1 2 449.551 3.276 1 0 IGAFLO NC(=O)c1ccc2c(c1)[nH+]c(Nc1ccc(S(N)(=O)=O)cc1)n2C1(c2ccccc2)CC1 ZINC000043018347 563116995 /nfs/dbraw/zinc/11/69/95/563116995.db2.gz CXPSJOTWGOTXOU-UHFFFAOYSA-N 1 2 447.520 3.064 1 0 IGAFLO CCn1c(SC)nnc1[C@H]1CCC[N@H+](CC(=O)Nc2nc3ccc(OC)cc3s2)C1 ZINC000045191479 563123718 /nfs/dbraw/zinc/12/37/18/563123718.db2.gz JJJVMNJXTIFMOR-ZDUSSCGKSA-N 1 2 446.602 3.456 1 0 IGAFLO CCn1c(SC)nnc1[C@H]1CCC[N@@H+](CC(=O)Nc2nc3ccc(OC)cc3s2)C1 ZINC000045191479 563123720 /nfs/dbraw/zinc/12/37/20/563123720.db2.gz JJJVMNJXTIFMOR-ZDUSSCGKSA-N 1 2 446.602 3.456 1 0 IGAFLO O=C(NCCc1c[nH]c2ccc(O)cc12)N1CC[NH+](Cc2ccc3ccccc3n2)CC1 ZINC000049051354 563136965 /nfs/dbraw/zinc/13/69/65/563136965.db2.gz SWLPZDSHBZDWFT-UHFFFAOYSA-N 1 2 429.524 3.492 1 0 IGAFLO C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)[nH+]c(N)n1 ZINC000064502326 563153838 /nfs/dbraw/zinc/15/38/38/563153838.db2.gz GAMJJHMLLXIWRZ-GXTWGEPZSA-N 1 2 438.536 3.066 1 0 in-vitro IGAFLO COc1nc(N2CCC[C@H](c3nn[nH]n3)C2)cc(NCCc2ccc(Cl)cc2Cl)[nH+]1 ZINC000066101183 563158252 /nfs/dbraw/zinc/15/82/52/563158252.db2.gz WIPUKXPYAIVMNH-ZDUSSCGKSA-N 1 2 449.346 3.344 1 0 IGAFLO COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC[C@H](c3nn[nH]n3)C2)[nH+]1 ZINC000066101183 563158253 /nfs/dbraw/zinc/15/82/53/563158253.db2.gz WIPUKXPYAIVMNH-ZDUSSCGKSA-N 1 2 449.346 3.344 1 0 IGAFLO COc1nc(N2CCC[C@@H](c3nn[nH]n3)C2)cc(NCCc2ccc(Cl)cc2Cl)[nH+]1 ZINC000066101186 563158260 /nfs/dbraw/zinc/15/82/60/563158260.db2.gz WIPUKXPYAIVMNH-CYBMUJFWSA-N 1 2 449.346 3.344 1 0 IGAFLO COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC[C@@H](c3nn[nH]n3)C2)[nH+]1 ZINC000066101186 563158261 /nfs/dbraw/zinc/15/82/61/563158261.db2.gz WIPUKXPYAIVMNH-CYBMUJFWSA-N 1 2 449.346 3.344 1 0 IGAFLO CNC(=O)c1ccc(N2CC[NH+](Cc3cc(C)c4c(c3)NC(=O)[C@@H](C)O4)CC2)c(Cl)c1 ZINC000096274139 563197072 /nfs/dbraw/zinc/19/70/72/563197072.db2.gz VGVJZUWQVBBTHR-OAHLLOKOSA-N 1 2 442.947 3.050 1 0 IGAFLO COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)o2)cc1 ZINC000003061662 562932384 /nfs/dbraw/zinc/93/23/84/562932384.db2.gz WFKRHGQRBKQHPT-UHFFFAOYSA-N 1 2 446.569 3.353 3 0 IGAFLO Cc1ccsc1C(=O)N1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000011814082 562979404 /nfs/dbraw/zinc/97/94/04/562979404.db2.gz LEHRUBFSHGQORP-LJQANCHMSA-N 1 2 426.586 3.433 3 0 IGAFLO COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn(CC[NH+]3CCOCC3)c21 ZINC000013519832 562991263 /nfs/dbraw/zinc/99/12/63/562991263.db2.gz CPTXZVAIZCMESQ-HGMMTPDKSA-N 1 2 440.588 3.322 1 0 IGAFLO COc1ccc(Br)cc1C(=O)NCC[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000013588505 562995954 /nfs/dbraw/zinc/99/59/54/562995954.db2.gz KSANSFZVRVSECI-UHFFFAOYSA-N 1 2 449.345 3.263 1 0 IGAFLO COc1ccc(Br)cc1C(=O)NCC[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000013588505 562995957 /nfs/dbraw/zinc/99/59/57/562995957.db2.gz KSANSFZVRVSECI-UHFFFAOYSA-N 1 2 449.345 3.263 1 0 IGAFLO CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[nH]n3)CC[C@H]2C[NH2+]1 ZINC000013645814 562998709 /nfs/dbraw/zinc/99/87/09/562998709.db2.gz KQDBQKHPLFHNIW-NYUBLWNDSA-N 1 2 426.565 3.405 1 0 IGAFLO CN(C)S(=O)(=O)c1ccc(Nc2ccc(C(=O)c3c(F)cccc3F)c(N)[nH+]2)cc1 ZINC000014945648 563015377 /nfs/dbraw/zinc/01/53/77/563015377.db2.gz WFBVMRMNIMMRCE-UHFFFAOYSA-N 1 2 432.452 3.167 1 0 IGAFLO CC(=O)c1ccccc1C(=O)N1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000014958097 563015910 /nfs/dbraw/zinc/01/59/10/563015910.db2.gz ZHXQDJKGZFPIEY-OAQYLSRUSA-N 1 2 448.567 3.265 3 0 IGAFLO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1 ZINC000015941970 563019582 /nfs/dbraw/zinc/01/95/82/563019582.db2.gz CZOLGKNFTGIGPZ-JOCHJYFZSA-N 1 2 437.565 3.477 3 0 IGAFLO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1cccnc1)[N@H+]1CCc2ccccc2C1 ZINC000015941970 563019584 /nfs/dbraw/zinc/01/95/84/563019584.db2.gz CZOLGKNFTGIGPZ-JOCHJYFZSA-N 1 2 437.565 3.477 3 0 IGAFLO Fc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(Nc3ccc(F)cc3)n2)cc1 ZINC000028570858 563059078 /nfs/dbraw/zinc/05/90/78/563059078.db2.gz XARHVILHYGKXGM-UHFFFAOYSA-N 1 2 427.459 3.381 1 0 IGAFLO CCOC(=O)CN1C(=O)N(CCCn2cc[nH+]c2)C(=O)[C@@]1(C)c1cccc2ccccc21 ZINC000036330417 563092834 /nfs/dbraw/zinc/09/28/34/563092834.db2.gz RZOJUYACASNMGU-XMMPIXPASA-N 1 2 434.496 3.169 1 0 IGAFLO Cc1ccc(CN2C(=O)[C@@H](C)Nc3[nH+]cnc(N4CCN(c5ccccc5)CC4)c32)cc1 ZINC000036382418 563093933 /nfs/dbraw/zinc/09/39/33/563093933.db2.gz ULQZHSAABXMSBF-LJQANCHMSA-N 1 2 428.540 3.459 3 0 IGAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N=C2C)CC1 ZINC000040943728 563113619 /nfs/dbraw/zinc/11/36/19/563113619.db2.gz YTUVCBHWXNZHCJ-GOTSBHOMSA-N 1 2 436.581 3.293 1 0 IGAFLO O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1C[NH+]1CCOCC1)OCCO3 ZINC000058581207 563144950 /nfs/dbraw/zinc/14/49/50/563144950.db2.gz MNQADWUBOBDXBC-UHFFFAOYSA-N 1 2 441.487 3.182 1 0 IGAFLO CN(C)c1nc(N(C)CCc2ccccn2)c2c([nH+]1)CCN(C(=O)Nc1ccccc1)C2 ZINC000095562697 563182746 /nfs/dbraw/zinc/18/27/46/563182746.db2.gz UOTPRKVJCIDVMD-UHFFFAOYSA-N 1 2 431.544 3.207 1 0 IGAFLO COc1ccc(NC(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)[N@@H+]3Cc2ccccn2)cc1 ZINC000095566982 563183670 /nfs/dbraw/zinc/18/36/70/563183670.db2.gz NQYQWYBLZOGQEU-SGNDLWITSA-N 1 2 430.508 3.471 1 0 IGAFLO COc1ccc(NC(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)[N@H+]3Cc2ccccn2)cc1 ZINC000095566982 563183671 /nfs/dbraw/zinc/18/36/71/563183671.db2.gz NQYQWYBLZOGQEU-SGNDLWITSA-N 1 2 430.508 3.471 1 0 IGAFLO O=C(NC1CCCCC1)c1cccc(C[NH+]2CCN(C(=O)n3nnc4ccccc43)CC2)c1 ZINC000095574301 563185268 /nfs/dbraw/zinc/18/52/68/563185268.db2.gz REMFBSJNHDVKJY-UHFFFAOYSA-N 1 2 446.555 3.280 1 0 IGAFLO COc1cccc(CN(CC[NH+]2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1 ZINC000095589704 563189746 /nfs/dbraw/zinc/18/97/46/563189746.db2.gz GQMCGRYPKMDMGV-UHFFFAOYSA-N 1 2 435.528 3.452 1 0 IGAFLO CC(=O)c1cc(C)ccc1OC[C@H](O)C[NH+]1CCN(C(=O)Nc2ccc(C)cc2)CC1 ZINC000096941815 563200413 /nfs/dbraw/zinc/20/04/13/563200413.db2.gz FRWIGKWTMBNQMU-OAQYLSRUSA-N 1 2 425.529 3.095 1 0 IGAFLO O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(NC3CCCCC3)[nH+]c(N3CCCCC3)n2)C1 ZINC000001424683 132245272 /nfs/dbraw/zinc/24/52/72/132245272.db2.gz ZVXZZJGNTLLYAN-RBUKOAKNSA-N 1 2 449.603 3.392 2 0 IGAFLO O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(N3CCCCC3)nc(NC3CCCCC3)[nH+]2)C1 ZINC000001424683 132245273 /nfs/dbraw/zinc/24/52/73/132245273.db2.gz ZVXZZJGNTLLYAN-RBUKOAKNSA-N 1 2 449.603 3.392 2 0 IGAFLO O=C(NCC[NH+]1CCCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1 ZINC000006577284 562947540 /nfs/dbraw/zinc/94/75/40/562947540.db2.gz AXLLKSKINQEWDL-UHFFFAOYSA-N 1 2 431.341 3.386 3 0 aggregator IGAFLO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(OC)cc2OC)C[N@@H+]1Cc1cccc2ccccc21 ZINC000014970436 563016572 /nfs/dbraw/zinc/01/65/72/563016572.db2.gz FVKBGMPPTQVRJN-CVDCTZTESA-N 1 2 448.519 3.403 1 0 IGAFLO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(OC)cc2OC)C[N@H+]1Cc1cccc2ccccc21 ZINC000014970436 563016574 /nfs/dbraw/zinc/01/65/74/563016574.db2.gz FVKBGMPPTQVRJN-CVDCTZTESA-N 1 2 448.519 3.403 1 0 IGAFLO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3F)cc2c1 ZINC000019221001 563022439 /nfs/dbraw/zinc/02/24/39/563022439.db2.gz JJLXVLWPUFIUBC-UHFFFAOYSA-N 1 2 438.503 3.342 3 0 IGAFLO CO[C@H](c1nnc(CCC(=O)N2CC[NH+](Cc3cccs3)CC2)o1)c1ccccc1 ZINC000020912327 563025232 /nfs/dbraw/zinc/02/52/32/563025232.db2.gz LEEOFPCMIMQUPD-NRFANRHFSA-N 1 2 426.542 3.144 3 0 IGAFLO CCOC(=O)c1cn(C(C)(C)C)c2cc(N3CCN(c4cccc[nH+]4)CC3)c(N)cc2c1=O ZINC000027211916 563041043 /nfs/dbraw/zinc/04/10/43/563041043.db2.gz BYKIUHHQDXZBFX-UHFFFAOYSA-N 1 2 449.555 3.237 1 0 IGAFLO O=C(O)c1c2n(c3cc(N4CC[NH2+]CC4)c(F)cc3c1=O)[C@H](c1ccccc1F)S2 ZINC000027524851 563043177 /nfs/dbraw/zinc/04/31/77/563043177.db2.gz LSLQLOXETFSCKH-IBGZPJMESA-N 1 2 429.448 3.040 1 0 IGAFLO O=C(Nc1ccc[n+]([O-])c1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027997038 563049165 /nfs/dbraw/zinc/04/91/65/563049165.db2.gz OQWJKOITLPKNGK-HSZRJFAPSA-N 1 2 449.942 3.406 1 0 IGAFLO CCOC(=O)CN1C(=O)N(CCCc2c[nH+]cn2C)C(=O)[C@@]1(C)c1cccc2ccccc21 ZINC000028571982 563059493 /nfs/dbraw/zinc/05/94/93/563059493.db2.gz DVKDXGDRDHMPRP-RUZDIDTESA-N 1 2 448.523 3.249 1 0 IGAFLO COc1ccc(COC[C@@H](Cn2cc[nH+]c2)OCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000029343059 563078529 /nfs/dbraw/zinc/07/85/29/563078529.db2.gz ZQZRGZFOACUHDJ-OAQYLSRUSA-N 1 2 430.526 3.097 1 0 IGAFLO COc1cc(CCc2cc3c([nH+]c(N)nc3N)s2)c(Br)c(OC)c1OC ZINC000032062528 563084097 /nfs/dbraw/zinc/08/40/97/563084097.db2.gz OGVSFMIDAZPLJT-UHFFFAOYSA-N 1 2 439.335 3.429 1 0 IGAFLO CCCCc1[nH+]cc(C=C2C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2nn[nH]n2)cc1 ZINC000036222410 563092228 /nfs/dbraw/zinc/09/22/28/563092228.db2.gz SUPLNYPFGSYKOO-UYRXBGFRSA-N 1 2 448.531 3.147 1 0 IGAFLO CN(N)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)cc[nH+]c2cn1 ZINC000040392584 563099942 /nfs/dbraw/zinc/09/99/42/563099942.db2.gz FHJYOQCADPXZHS-ZZXKWVIFSA-N 1 2 427.306 3.436 1 0 IGAFLO Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(cnnc2NCC[NH+]2CCOCC2)c1 ZINC000040953247 563114296 /nfs/dbraw/zinc/11/42/96/563114296.db2.gz XNOPUGWJDVUCJD-UHFFFAOYSA-N 1 2 431.540 3.242 1 0 IGAFLO Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC[NH+]3Cc4ccccc4C3)cc2)cc1 ZINC000066136346 563159456 /nfs/dbraw/zinc/15/94/56/563159456.db2.gz BFWSMMGGCFSUAA-UHFFFAOYSA-N 1 2 449.576 3.219 1 0 IGAFLO O=C(c1cc(Br)cn2ccnc12)N1CC[NH+](CCc2ccc(F)cc2F)CC1 ZINC000073311344 563172294 /nfs/dbraw/zinc/17/22/94/563172294.db2.gz CGLUZTJNYKGOLE-UHFFFAOYSA-N 1 2 449.299 3.376 1 0 IGAFLO O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)[NH2+]Cc1cscn1 ZINC000084671818 563175342 /nfs/dbraw/zinc/17/53/42/563175342.db2.gz VYEODKODWNEGOD-FQEVSTJZSA-N 1 2 431.521 3.233 1 0 IGAFLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000012465988 524340846 /nfs/dbraw/zinc/34/08/46/524340846.db2.gz FCMYNNFNLZEDLH-QOEFQVSFSA-N 1 2 436.560 3.132 3 0 IGAFLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000012465988 524340852 /nfs/dbraw/zinc/34/08/52/524340852.db2.gz FCMYNNFNLZEDLH-QOEFQVSFSA-N 1 2 436.560 3.132 3 0 IGAFLO COC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)CCO2 ZINC000011974381 562980055 /nfs/dbraw/zinc/98/00/55/562980055.db2.gz QPASGHGWKRYROQ-OAQYLSRUSA-N 1 2 426.488 3.388 1 0 IGAFLO COC(=O)[C@H]1CCCC[N@H+]1Cc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)CCO2 ZINC000011974381 562980056 /nfs/dbraw/zinc/98/00/56/562980056.db2.gz QPASGHGWKRYROQ-OAQYLSRUSA-N 1 2 426.488 3.388 1 0 IGAFLO Fc1ccc([C@@H]2C[C@H](N3CC[NH+](CCN4CCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000026661367 563035020 /nfs/dbraw/zinc/03/50/20/563035020.db2.gz AVOSQJJHXGCJIZ-GMAHTHKFSA-N 1 2 442.579 3.349 1 0 IGAFLO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH+]c[nH]1)OCc1ccccc1 ZINC000029567711 563082701 /nfs/dbraw/zinc/08/27/01/563082701.db2.gz JTDSRZGLMVOLMU-QFIPXVFZSA-N 1 2 431.496 3.087 1 0 IGAFLO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c[nH+]1)OCc1ccccc1 ZINC000029567711 563082703 /nfs/dbraw/zinc/08/27/03/563082703.db2.gz JTDSRZGLMVOLMU-QFIPXVFZSA-N 1 2 431.496 3.087 1 0 IGAFLO CNc1ccc2c(cccc2O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)[nH+]1 ZINC000045299117 563128989 /nfs/dbraw/zinc/12/89/89/563128989.db2.gz PZGGIQGQXRBYTL-MSOLQXFVSA-N 1 2 432.524 3.417 1 0 IGAFLO CC(C)[NH+]1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 ZINC000049049352 563136749 /nfs/dbraw/zinc/13/67/49/563136749.db2.gz QXJULKWSMKOTMF-UHFFFAOYSA-N 1 2 427.508 3.103 1 0 IGAFLO CCN(C)c1nc2oc3c(ncnc3NCC[NH+]3CCOCC3)c2c2c1CCC(C)(C)C2 ZINC000072118269 563163713 /nfs/dbraw/zinc/16/37/13/563163713.db2.gz SDXDROLDNVOSMH-UHFFFAOYSA-N 1 2 438.576 3.486 1 0 IGAFLO COc1ccccc1C(=O)c1cnc(NC2CCN(c3[nH]c4ccccc4[nH+]3)CC2)nc1N ZINC000072175514 563165439 /nfs/dbraw/zinc/16/54/39/563165439.db2.gz ABTBBCOJRBCDEH-UHFFFAOYSA-N 1 2 443.511 3.256 1 0 IGAFLO CCN(C)C(=O)c1ccc([C@H](c2cccnc2)N2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000073164552 563169606 /nfs/dbraw/zinc/16/96/06/563169606.db2.gz FDLRWQBJULJDBB-RUZDIDTESA-N 1 2 429.568 3.476 1 0 IGAFLO CCN(C)C(=O)c1ccc([C@H](c2cccnc2)[NH+]2CCN(Cc3ccccn3)CC2)cc1 ZINC000073164552 563169608 /nfs/dbraw/zinc/16/96/08/563169608.db2.gz FDLRWQBJULJDBB-RUZDIDTESA-N 1 2 429.568 3.476 1 0 IGAFLO CC(C)Cn1c2nn(Cc3cccc4ccccc43)c(-c3c[nH+]cn3C)c2c(=O)n(C)c1=O ZINC000084703921 563176581 /nfs/dbraw/zinc/17/65/81/563176581.db2.gz QJBUEINIMXZUED-UHFFFAOYSA-N 1 2 442.523 3.155 1 0 in-vitro IGAFLO CCCCn1nnnc1[C@H](CCSC)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095569142 563184021 /nfs/dbraw/zinc/18/40/21/563184021.db2.gz GFBCNOSXCBJKJM-IBGZPJMESA-N 1 2 429.594 3.248 3 0 IGAFLO CCNC(=O)c1ccc(N2CC[NH+](Cc3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)c(Cl)c1 ZINC000096274118 563197084 /nfs/dbraw/zinc/19/70/84/563197084.db2.gz XHOOZNDNKCPJEE-OAHLLOKOSA-N 1 2 442.947 3.131 1 0 IGAFLO Cc1nc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2n1-c1ccc(Br)cc1 ZINC000020757787 527117813 /nfs/dbraw/zinc/11/78/13/527117813.db2.gz OOLRUEZYLSFKPH-UHFFFAOYSA-N 1 2 443.345 3.158 1 0 IGAFLO S=C(NCc1ccccc1I)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000013808001 563008776 /nfs/dbraw/zinc/00/87/76/563008776.db2.gz CBJFSWZYUGFYDG-UHFFFAOYSA-N 1 2 426.327 3.268 1 0 IGAFLO S=C(NCc1ccccc1I)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000013808001 563008777 /nfs/dbraw/zinc/00/87/77/563008777.db2.gz CBJFSWZYUGFYDG-UHFFFAOYSA-N 1 2 426.327 3.268 1 0 IGAFLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000013831848 563011238 /nfs/dbraw/zinc/01/12/38/563011238.db2.gz LZHNMKDOHFOONY-ZHRRBRCNSA-N 1 2 448.527 3.376 3 0 IGAFLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000013831848 563011239 /nfs/dbraw/zinc/01/12/39/563011239.db2.gz LZHNMKDOHFOONY-ZHRRBRCNSA-N 1 2 448.527 3.376 3 0 IGAFLO Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CC[NH+]1CCOCC1 ZINC000014974515 563016803 /nfs/dbraw/zinc/01/68/03/563016803.db2.gz DKJQJJXMNYJZFE-UHFFFAOYSA-N 1 2 447.977 3.155 1 0 IGAFLO COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccco2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000022907227 563025718 /nfs/dbraw/zinc/02/57/18/563025718.db2.gz SALAGFVAPQTVLN-HXUWFJFHSA-N 1 2 442.537 3.375 3 0 IGAFLO COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccco2)[N@H+]2CCc3ccccc3C2)c1 ZINC000022907227 563025720 /nfs/dbraw/zinc/02/57/20/563025720.db2.gz SALAGFVAPQTVLN-HXUWFJFHSA-N 1 2 442.537 3.375 3 0 IGAFLO OC[C@H](c1ccccc1)[NH+]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022939234 563026708 /nfs/dbraw/zinc/02/67/08/563026708.db2.gz KWFSABSQVNXQKZ-RUZDIDTESA-N 1 2 430.556 3.032 1 0 IGAFLO CCOC(=O)Cn1c(=O)c2ccccc2n(Cc2[nH+]c3ccccc3n2CCC(C)C)c1=O ZINC000028824499 563066122 /nfs/dbraw/zinc/06/61/22/563066122.db2.gz AVEVYAQKNHAVGN-UHFFFAOYSA-N 1 2 448.523 3.170 1 0 IGAFLO Cc1ccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CC[NH+](C(C)C)CC1 ZINC000029038109 563071671 /nfs/dbraw/zinc/07/16/71/563071671.db2.gz JJZMAUGBAQWGNV-IFMALSPDSA-N 1 2 447.645 3.362 1 0 IGAFLO Cc1csc2c1ncnc2N[C@@H](C)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000029126936 563074715 /nfs/dbraw/zinc/07/47/15/563074715.db2.gz RVGLLHXKXVRALG-KRWDZBQOSA-N 1 2 445.614 3.115 1 0 IGAFLO CC(C)c1ccc(C[NH+]2CCN(Cc3cc(C(C)C)ccc(O)c3=O)CC2)c(=O)c(O)c1 ZINC000049088927 563138040 /nfs/dbraw/zinc/13/80/40/563138040.db2.gz YBQUUSDEWWPZGD-UHFFFAOYSA-N 1 2 438.568 3.383 1 0 IGAFLO CC(C)c1ccc(CN2CC[NH+](Cc3cc(C(C)C)ccc(O)c3=O)CC2)c(=O)c(O)c1 ZINC000049088927 563138041 /nfs/dbraw/zinc/13/80/41/563138041.db2.gz YBQUUSDEWWPZGD-UHFFFAOYSA-N 1 2 438.568 3.383 1 0 IGAFLO COc1cc(Cc2csc3[nH+]c(N)nc(N)c23)c(Br)c(OC)c1OC ZINC000058540874 563144178 /nfs/dbraw/zinc/14/41/78/563144178.db2.gz XWYGYHMBCPTCHL-UHFFFAOYSA-N 1 2 425.308 3.235 1 0 IGAFLO c1ccc(CNc2ncnc3c2nc2n3Cc3ccccc3N2CC[NH+]2CCOCC2)cc1 ZINC000066058773 563156907 /nfs/dbraw/zinc/15/69/07/563156907.db2.gz IXKFOESKPKKDQK-UHFFFAOYSA-N 1 2 441.539 3.270 1 0 IGAFLO COc1ccc2c(c1)oc(N1CC[NH+](C)CC1)c2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000072180593 563166961 /nfs/dbraw/zinc/16/69/61/563166961.db2.gz BEHRRRCMHAADPI-UHFFFAOYSA-N 1 2 440.496 3.450 1 0 IGAFLO CC(C)C[C@@H]1COc2cccc(N3CC[NH+](Cc4ccccc4F)CC3)c2S(=O)(=O)N1 ZINC000095571401 563184525 /nfs/dbraw/zinc/18/45/25/563184525.db2.gz VXNHKHXAWIGZIR-LJQANCHMSA-N 1 2 447.576 3.233 3 0 IGAFLO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2 ZINC000020113315 563023706 /nfs/dbraw/zinc/02/37/06/563023706.db2.gz IOFRVZXIFBPQFM-UHFFFAOYSA-N 1 2 445.972 3.041 3 0 IGAFLO O=C1NCCN1CC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026382154 563031426 /nfs/dbraw/zinc/03/14/26/563031426.db2.gz MYVPKBWFYFYMBK-FYYLOGMGSA-N 1 2 426.511 3.184 1 0 IGAFLO COc1cc2nc(N(C)CCCCCCNC(=O)c3ccco3)[nH+]c(N)c2cc1OC ZINC000027634448 563044824 /nfs/dbraw/zinc/04/48/24/563044824.db2.gz DWWWSHCYTJWMJU-UHFFFAOYSA-N 1 2 427.505 3.249 1 0 IGAFLO CNC(=O)c1cnc(N2CCN(c3[nH]c4ccc(C(F)(F)F)cc4[nH+]3)CC2)c(Cl)c1 ZINC000038157623 563096898 /nfs/dbraw/zinc/09/68/98/563096898.db2.gz QGXMBSXNWDTFRF-UHFFFAOYSA-N 1 2 438.841 3.316 1 0 IGAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@@H]3Sc4ccccc4[C@H]3N=C2C)CC1 ZINC000040943730 563113686 /nfs/dbraw/zinc/11/36/86/563113686.db2.gz YTUVCBHWXNZHCJ-DHIUTWEWSA-N 1 2 436.581 3.293 1 0 IGAFLO O=C(Nc1cccnc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1 ZINC000045287892 563128589 /nfs/dbraw/zinc/12/85/89/563128589.db2.gz QDVKRHSEGADNGG-SFHVURJKSA-N 1 2 429.488 3.076 1 0 IGAFLO Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000064527547 563154572 /nfs/dbraw/zinc/15/45/72/563154572.db2.gz FTNDRAYELRWNAF-UHFFFAOYSA-N 1 2 442.504 3.866 1 0 IGAFLO COc1ccccc1C(=O)c1c[nH+]c(N[C@@H]2CCN(C(=O)Nc3ccccc3)C2)nc1N ZINC000072176954 563165785 /nfs/dbraw/zinc/16/57/85/563165785.db2.gz UZLMGYNYOPOSLP-MRXNPFEDSA-N 1 2 432.484 3.017 1 0 IGAFLO Cc1cc(CCn2cc(-c3cccnc3)[nH+]c2Cn2c3cnccc3n(C3CC3)c2=O)no1 ZINC000095589167 563189575 /nfs/dbraw/zinc/18/95/75/563189575.db2.gz VFTBPZNHBMVOKD-UHFFFAOYSA-N 1 2 441.495 3.379 1 0 IGAFLO COc1ccc(NS(=O)(=O)c2ccc(-c3cnco3)s2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000095598516 563192157 /nfs/dbraw/zinc/19/21/57/563192157.db2.gz MSZOPBLHRJWRNK-OKILXGFUSA-N 1 2 448.570 3.399 1 0 IGAFLO Cc1ccccc1CC(=O)N1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000012836050 562983125 /nfs/dbraw/zinc/98/31/25/562983125.db2.gz UTOGLLIOCZBHPD-JOCHJYFZSA-N 1 2 434.584 3.300 3 0 IGAFLO CN(CCc1ccccn1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000013593601 562996579 /nfs/dbraw/zinc/99/65/79/562996579.db2.gz PUMSRLHTCSLMOQ-VWLOTQADSA-N 1 2 442.563 3.140 3 0 IGAFLO CN(CCc1ccccn1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000013593601 562996580 /nfs/dbraw/zinc/99/65/80/562996580.db2.gz PUMSRLHTCSLMOQ-VWLOTQADSA-N 1 2 442.563 3.140 3 0 IGAFLO CC(=O)Nc1ccc2nc(CN3CC[N@H+](Cc4ccc(F)cc4)[C@@H](CCO)C3)ccc2c1 ZINC000019771065 563022964 /nfs/dbraw/zinc/02/29/64/563022964.db2.gz LQXUYHLMQREKPR-DEOSSOPVSA-N 1 2 436.531 3.401 3 0 IGAFLO CC(=O)Nc1ccc2nc(CN3CC[N@@H+](Cc4ccc(F)cc4)[C@@H](CCO)C3)ccc2c1 ZINC000019771065 563022965 /nfs/dbraw/zinc/02/29/65/563022965.db2.gz LQXUYHLMQREKPR-DEOSSOPVSA-N 1 2 436.531 3.401 3 0 IGAFLO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3[C@H]3CCCO3)cc2)cc1 ZINC000028570951 563059206 /nfs/dbraw/zinc/05/92/06/563059206.db2.gz QCUNVZVJTXUAPQ-GOSISDBHSA-N 1 2 439.541 3.175 1 0 IGAFLO O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CC[NH+]2CCOCC2)c2ccccc2c1=O ZINC000028864421 563067167 /nfs/dbraw/zinc/06/71/67/563067167.db2.gz XNBXXJFGURNFNP-UHFFFAOYSA-N 1 2 435.568 3.032 1 0 IGAFLO CCOc1cc(N(C)C)c(Cl)cc1C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000029210619 563076629 /nfs/dbraw/zinc/07/66/29/563076629.db2.gz CRZLISBEGWWGET-SFHVURJKSA-N 1 2 431.964 3.436 1 0 IGAFLO CCOc1cc(N(C)C)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000029210619 563076630 /nfs/dbraw/zinc/07/66/30/563076630.db2.gz CRZLISBEGWWGET-SFHVURJKSA-N 1 2 431.964 3.436 1 0 IGAFLO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cc4ccccc4c[nH+]3)CC1)C(=O)C2 ZINC000040392660 563099945 /nfs/dbraw/zinc/09/99/45/563099945.db2.gz AZQCPPQIWMOIQD-AUSIDOKSSA-N 1 2 427.570 3.082 1 0 IGAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C)c2C)C1 ZINC000059545794 563146650 /nfs/dbraw/zinc/14/66/50/563146650.db2.gz OCYYOYSOTPJCFP-IYPOZPNPSA-N 1 2 446.573 3.172 1 0 IGAFLO OC[C@@H]1C[N@H+](Cc2ccc(F)cc2)C[C@H](n2cnc3c2ncnc3Nc2ccccc2)O1 ZINC000061929762 563150534 /nfs/dbraw/zinc/15/05/34/563150534.db2.gz OJSGXQVAKDEIRY-VQTJNVASSA-N 1 2 434.475 3.101 3 0 IGAFLO OC[C@@H]1C[N@@H+](Cc2ccc(F)cc2)C[C@H](n2cnc3c2ncnc3Nc2ccccc2)O1 ZINC000061929762 563150536 /nfs/dbraw/zinc/15/05/36/563150536.db2.gz OJSGXQVAKDEIRY-VQTJNVASSA-N 1 2 434.475 3.101 3 0 IGAFLO C[N@@H+]1CCc2nc(C(=O)Nc3cccnc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066066085 563156992 /nfs/dbraw/zinc/15/69/92/563156992.db2.gz VQKCQAUKCAASFZ-UHFFFAOYSA-N 1 2 447.973 3.423 1 0 IGAFLO C[N@H+]1CCc2nc(C(=O)Nc3cccnc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066066085 563156993 /nfs/dbraw/zinc/15/69/93/563156993.db2.gz VQKCQAUKCAASFZ-UHFFFAOYSA-N 1 2 447.973 3.423 1 0 IGAFLO Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCC[NH+]3Cc4ccccc4C3)cc2)c1 ZINC000066136262 563159445 /nfs/dbraw/zinc/15/94/45/563159445.db2.gz NZUAOVNQGWISMA-UHFFFAOYSA-N 1 2 449.576 3.219 1 0 IGAFLO CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000095566449 563183503 /nfs/dbraw/zinc/18/35/03/563183503.db2.gz NIJZAQQVGMUHPJ-FQEVSTJZSA-N 1 2 434.544 3.324 3 0 IGAFLO COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)no1 ZINC000011813594 562979368 /nfs/dbraw/zinc/97/93/68/562979368.db2.gz JOOLOWHNAPDCDG-UHFFFAOYSA-N 1 2 428.876 3.273 3 0 IGAFLO CCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3C[NH+](C(C)C)C3)nc2c(=O)[nH]1 ZINC000014955567 563015819 /nfs/dbraw/zinc/01/58/19/563015819.db2.gz SUNRSIDIGUGCSU-UHFFFAOYSA-N 1 2 438.532 3.413 1 0 IGAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@@H](O)c4cccc(O)c4)cc[nH]c3=O)[nH]c21 ZINC000028703506 563061691 /nfs/dbraw/zinc/06/16/91/563061691.db2.gz NVXUNXUNXWQVAY-HXUWFJFHSA-N 1 2 442.479 3.263 1 0 IGAFLO CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCC[NH+]1CCOCC1)c1ccccc1 ZINC000028951403 563069604 /nfs/dbraw/zinc/06/96/04/563069604.db2.gz QGNVIJKJOJRPFM-UKILVPOCSA-N 1 2 437.515 3.402 1 0 IGAFLO Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CC[NH+](C(C)C)CC1 ZINC000029038107 563071713 /nfs/dbraw/zinc/07/17/13/563071713.db2.gz JJZMAUGBAQWGNV-RBBKRZOGSA-N 1 2 447.645 3.362 1 0 IGAFLO CN(C)c1c(Cl)cc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)c(O)c1Cl ZINC000029213564 563076734 /nfs/dbraw/zinc/07/67/34/563076734.db2.gz WXDYOBRJACGIAW-HNNXBMFYSA-N 1 2 438.355 3.396 1 0 IGAFLO CN(C)c1c(Cl)cc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c(O)c1Cl ZINC000029213564 563076735 /nfs/dbraw/zinc/07/67/35/563076735.db2.gz WXDYOBRJACGIAW-HNNXBMFYSA-N 1 2 438.355 3.396 1 0 IGAFLO C[NH+]1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n43)ccc2F)CC1 ZINC000045338506 563131779 /nfs/dbraw/zinc/13/17/79/563131779.db2.gz FASDRXVRUNRPPG-UHFFFAOYSA-N 1 2 437.302 3.052 1 0 IGAFLO Cn1nccc1-c1cc(NC(=O)c2ccc(F)cc2F)ccc1OCC[NH+]1CCOCC1 ZINC000049045582 563136592 /nfs/dbraw/zinc/13/65/92/563136592.db2.gz BMSMOYJGZAKUNL-UHFFFAOYSA-N 1 2 442.466 3.329 1 0 IGAFLO Cn1nccc1-c1cc(NC(=O)c2ccc(F)c(F)c2)ccc1OCC[NH+]1CCOCC1 ZINC000049111385 563138230 /nfs/dbraw/zinc/13/82/30/563138230.db2.gz JFDDZUJAURQELQ-UHFFFAOYSA-N 1 2 442.466 3.329 1 0 IGAFLO CNC(=O)c1ccc(N2CC[NH+](Cc3cc(C)c4c(c3)NC(=O)[C@H](C)O4)CC2)c(Cl)c1 ZINC000096274140 563197116 /nfs/dbraw/zinc/19/71/16/563197116.db2.gz VGVJZUWQVBBTHR-HNNXBMFYSA-N 1 2 442.947 3.050 1 0 IGAFLO Cc1ccsc1C(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000011814085 562979359 /nfs/dbraw/zinc/97/93/59/562979359.db2.gz LEHRUBFSHGQORP-IBGZPJMESA-N 1 2 426.586 3.433 3 0 IGAFLO CN(Cc1nccs1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000013636898 562998252 /nfs/dbraw/zinc/99/82/52/562998252.db2.gz CQVJFMSLFQKXSW-OAQYLSRUSA-N 1 2 434.565 3.159 3 0 IGAFLO CN(Cc1nccs1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000013636898 562998253 /nfs/dbraw/zinc/99/82/53/562998253.db2.gz CQVJFMSLFQKXSW-OAQYLSRUSA-N 1 2 434.565 3.159 3 0 IGAFLO Brc1cccc(Nc2ncnc3cnc(NCC[NH+]4CCOCC4)cc32)c1 ZINC000021289107 563025349 /nfs/dbraw/zinc/02/53/49/563025349.db2.gz BGPOQKXCTILWFE-UHFFFAOYSA-N 1 2 429.322 3.275 1 0 IGAFLO COc1cc(/C=C\c2ccc(OC)c(NC(=O)NCC[NH+]3CCOCC3)c2)cc(OC)c1 ZINC000040835264 563107154 /nfs/dbraw/zinc/10/71/54/563107154.db2.gz ROFRBHINSJODGW-PLNGDYQASA-N 1 2 441.528 3.337 1 0 IGAFLO CCCc1nc(-c2ccccc2)oc1C(=O)N[C@@H](C)C[NH+]1CCN(c2ncccn2)CC1 ZINC000045392135 563134133 /nfs/dbraw/zinc/13/41/33/563134133.db2.gz YPQGHFUUPYKNGV-SFHVURJKSA-N 1 2 434.544 3.025 1 0 IGAFLO Cc1cccc(S(=O)(=O)N[C@H]2CC[N@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1 ZINC000013859892 563012482 /nfs/dbraw/zinc/01/24/82/563012482.db2.gz QAPJOZONDSMYPF-NRFANRHFSA-N 1 2 442.581 3.409 1 0 IGAFLO Cc1cccc(S(=O)(=O)N[C@H]2CC[N@@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1 ZINC000013859892 563012484 /nfs/dbraw/zinc/01/24/84/563012484.db2.gz QAPJOZONDSMYPF-NRFANRHFSA-N 1 2 442.581 3.409 1 0 IGAFLO Brc1cccc(Nc2ncnc3cc(NCC[NH+]4CCOCC4)ncc32)c1 ZINC000021289232 563025312 /nfs/dbraw/zinc/02/53/12/563025312.db2.gz RHIKOEXNOGXDPV-UHFFFAOYSA-N 1 2 429.322 3.275 1 0 IGAFLO COc1cc(N)c(Cl)cc1C(=O)NC1C[C@@H]2CN(Cc3ccccc3)C[C@H](C1)[N@H+]2C ZINC000022936651 563026401 /nfs/dbraw/zinc/02/64/01/563026401.db2.gz SPDXQDFDPSVUIM-AYHJJNSGSA-N 1 2 428.964 3.008 1 0 IGAFLO COc1cc(N)c(Cl)cc1C(=O)NC1C[C@@H]2CN(Cc3ccccc3)C[C@H](C1)[N@@H+]2C ZINC000022936651 563026403 /nfs/dbraw/zinc/02/64/03/563026403.db2.gz SPDXQDFDPSVUIM-AYHJJNSGSA-N 1 2 428.964 3.008 1 0 IGAFLO CCOC(=O)CN1C(=O)N(CCCc2c[nH+]c[nH]2)C(=O)[C@]1(C)c1cccc2ccccc21 ZINC000028571981 563059471 /nfs/dbraw/zinc/05/94/71/563059471.db2.gz QHMLQIYABICDHY-DEOSSOPVSA-N 1 2 434.496 3.238 1 0 IGAFLO CCOC(=O)CN1C(=O)N(CCCc2c[nH]c[nH+]2)C(=O)[C@]1(C)c1cccc2ccccc21 ZINC000028571981 563059472 /nfs/dbraw/zinc/05/94/72/563059472.db2.gz QHMLQIYABICDHY-DEOSSOPVSA-N 1 2 434.496 3.238 1 0 IGAFLO O=C(NCc1ccc(F)cc1)c1nc([C@H](c2ccccc2)[NH+]2CCCCC2)[nH]c(=O)c1O ZINC000028642855 563060614 /nfs/dbraw/zinc/06/06/14/563060614.db2.gz CQSSVTXTBYQQIA-FQEVSTJZSA-N 1 2 436.487 3.120 1 0 IGAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@H](O)c4cccc(O)c4)cc[nH]c3=O)[nH]c21 ZINC000028703508 563061681 /nfs/dbraw/zinc/06/16/81/563061681.db2.gz NVXUNXUNXWQVAY-FQEVSTJZSA-N 1 2 442.479 3.263 1 0 IGAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)[nH]c21 ZINC000028703656 563061820 /nfs/dbraw/zinc/06/18/20/563061820.db2.gz QYHQSWFHKDOPJR-SFHVURJKSA-N 1 2 440.507 3.428 1 0 IGAFLO CN(C)c1c(Cl)cc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c(O)c1Cl ZINC000029213558 563076755 /nfs/dbraw/zinc/07/67/55/563076755.db2.gz WXDYOBRJACGIAW-OAHLLOKOSA-N 1 2 438.355 3.396 1 0 IGAFLO CN(C)c1c(Cl)cc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c(O)c1Cl ZINC000029213558 563076756 /nfs/dbraw/zinc/07/67/56/563076756.db2.gz WXDYOBRJACGIAW-OAHLLOKOSA-N 1 2 438.355 3.396 1 0 IGAFLO CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000095566141 563183386 /nfs/dbraw/zinc/18/33/86/563183386.db2.gz YLHTXDWJVYTSNI-HXUWFJFHSA-N 1 2 434.544 3.324 3 0 IGAFLO Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccnc(N4C[C@@H](C)[NH2+][C@@H](C)C4)n3)cc2F)o1 ZINC000095598584 563192179 /nfs/dbraw/zinc/19/21/79/563192179.db2.gz XPVALBXVQVNPIO-OKILXGFUSA-N 1 2 445.520 3.172 1 0 IGAFLO O=S(=O)(c1ccc(Br)cc1)N1CCC[N@@H+](Cc2ccccc2F)CC1 ZINC000002455697 562927858 /nfs/dbraw/zinc/92/78/58/562927858.db2.gz OAAOXKKWBFZCSK-UHFFFAOYSA-N 1 2 427.339 3.485 3 0 IGAFLO O=S(=O)(c1ccc(Br)cc1)N1CCC[N@H+](Cc2ccccc2F)CC1 ZINC000002455697 562927859 /nfs/dbraw/zinc/92/78/59/562927859.db2.gz OAAOXKKWBFZCSK-UHFFFAOYSA-N 1 2 427.339 3.485 3 0 IGAFLO COC(=O)Cc1c(/C=C/C(C)(C)n2c[nH+]c(CCN3C(=O)CCC3=O)c2)[nH]c2ccccc21 ZINC000013219778 562985639 /nfs/dbraw/zinc/98/56/39/562985639.db2.gz FYPKQWGFZJIQRS-ZRDIBKRKSA-N 1 2 448.523 3.220 1 0 IGAFLO Cc1nc2ccc(C(=O)NCCCn3cc[nH+]c3)cn2c1N(C)C(=O)CCc1ccccc1 ZINC000061904223 563148076 /nfs/dbraw/zinc/14/80/76/563148076.db2.gz CFVBLRHEBXORER-UHFFFAOYSA-N 1 2 444.539 3.255 3 0 IGAFLO O=C(/C=C\c1ccco1)NCC(=O)N1CCC(c2[nH+]ccn2CCc2ccsc2)CC1 ZINC000073388681 563172761 /nfs/dbraw/zinc/17/27/61/563172761.db2.gz GDQMXLLMWTWCRN-ARJAWSKDSA-N 1 2 438.553 3.316 1 0 IGAFLO O=C(Nc1ccc(-c2nnc(NCCC[NH+]3CCOCC3)o2)cc1)c1ccccc1F ZINC000084619396 563174618 /nfs/dbraw/zinc/17/46/18/563174618.db2.gz MUIPFQAYLPYEPC-UHFFFAOYSA-N 1 2 425.464 3.262 1 0 IGAFLO COc1ccc(-c2n[nH]c(NC(=O)CCCC[N@@H+]3CCCN(C(C)=O)CC3)c2C)cc1 ZINC000084741230 563179088 /nfs/dbraw/zinc/17/90/88/563179088.db2.gz AWJOXQPKTMMFHH-UHFFFAOYSA-N 1 2 427.549 3.057 1 0 IGAFLO COc1ccc(-c2n[nH]c(NC(=O)CCCC[N@H+]3CCCN(C(C)=O)CC3)c2C)cc1 ZINC000084741230 563179090 /nfs/dbraw/zinc/17/90/90/563179090.db2.gz AWJOXQPKTMMFHH-UHFFFAOYSA-N 1 2 427.549 3.057 1 0 IGAFLO CCNC(=O)c1ccc(N2CC[NH+](Cc3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)c(Cl)c1 ZINC000096274117 563197059 /nfs/dbraw/zinc/19/70/59/563197059.db2.gz XHOOZNDNKCPJEE-HNNXBMFYSA-N 1 2 442.947 3.131 1 0 IGAFLO C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCc3ccccc32)[C@H](O)[C@@H]1O ZINC000013643654 562998595 /nfs/dbraw/zinc/99/85/95/562998595.db2.gz VNOCXMIMKFRDEN-OULDAANOSA-N 1 2 428.492 3.432 1 0 IGAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)c3ccccc3[C@@H]2c2ccccn2)CC1 ZINC000013776803 563005884 /nfs/dbraw/zinc/00/58/84/563005884.db2.gz ANWIIPBIJAWMDI-RUZDIDTESA-N 1 2 428.536 3.458 1 0 IGAFLO S=C(NCc1ccc(I)cc1)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000013808005 563008697 /nfs/dbraw/zinc/00/86/97/563008697.db2.gz DZBSGIZPIZEWAW-UHFFFAOYSA-N 1 2 426.327 3.268 1 0 IGAFLO S=C(NCc1ccc(I)cc1)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000013808005 563008698 /nfs/dbraw/zinc/00/86/98/563008698.db2.gz DZBSGIZPIZEWAW-UHFFFAOYSA-N 1 2 426.327 3.268 1 0 IGAFLO COc1ccc2cc([C@H](c3nnnn3C(C)(C)C)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1 ZINC000019084843 563022343 /nfs/dbraw/zinc/02/23/43/563022343.db2.gz PMBSCFVSSGAIJL-JOCHJYFZSA-N 1 2 444.539 3.426 3 0 IGAFLO COc1ccc2cc([C@H](c3nnnn3C(C)(C)C)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1 ZINC000019084843 563022345 /nfs/dbraw/zinc/02/23/45/563022345.db2.gz PMBSCFVSSGAIJL-JOCHJYFZSA-N 1 2 444.539 3.426 3 0 IGAFLO COc1cc2c(cc1OC)C1=NO[C@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930647 563026246 /nfs/dbraw/zinc/02/62/46/563026246.db2.gz WZOMJNATDSYQHS-JYGBHNECSA-N 1 2 449.551 3.146 1 0 IGAFLO COc1cc(-c2nn(C)c3nc[nH+]c(N)c23)ccc1NC(=O)c1cc2ccccc2n1C ZINC000028822599 563065734 /nfs/dbraw/zinc/06/57/34/563065734.db2.gz HGLHTBMFKAIGGR-UHFFFAOYSA-N 1 2 427.468 3.365 1 0 IGAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@H+](C)[C@H]1CCNC1=O ZINC000034800019 563087229 /nfs/dbraw/zinc/08/72/29/563087229.db2.gz MOFYSSKDMWISNA-KRWDZBQOSA-N 1 2 429.883 3.495 1 0 IGAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+](C)[C@H]1CCNC1=O ZINC000034800019 563087231 /nfs/dbraw/zinc/08/72/31/563087231.db2.gz MOFYSSKDMWISNA-KRWDZBQOSA-N 1 2 429.883 3.495 1 0 IGAFLO O=S(=O)(Oc1ccc(Cn2cc[nH+]c2)cc1)c1ccc(I)cc1 ZINC000043060269 563117506 /nfs/dbraw/zinc/11/75/06/563117506.db2.gz VUJUEAUABOVQDK-UHFFFAOYSA-N 1 2 440.262 3.304 1 0 IGAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C)c2C)C1 ZINC000059545795 563146628 /nfs/dbraw/zinc/14/66/28/563146628.db2.gz OCYYOYSOTPJCFP-YLZCUGDYSA-N 1 2 446.573 3.172 1 0 IGAFLO CNC(=O)c1ccc(-c2ccc3nnc(COc4cc[nH+]c5cc(OC)ccc54)n3n2)cc1 ZINC000062154034 563152060 /nfs/dbraw/zinc/15/20/60/563152060.db2.gz QODHFZWQDAIVMY-UHFFFAOYSA-N 1 2 440.463 3.287 1 0 IGAFLO COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2cncc(F)c2)ccc1-n1c[nH+]c(C)c1 ZINC000073198297 563169998 /nfs/dbraw/zinc/16/99/98/563169998.db2.gz PYIFQPHKHQKXCO-GTCHRVBRSA-N 1 2 449.486 3.392 1 0 IGAFLO CC1=CC(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)=[NH+]C1 ZINC000095564444 563183172 /nfs/dbraw/zinc/18/31/72/563183172.db2.gz GDCLFZCJOSSQDX-UHFFFAOYSA-N 1 2 449.540 3.290 1 0 IGAFLO CN(CCOc1ccc([C@@H]2N(Cc3ccccc3)C(=O)C[S@@]2=O)cc1)c1cccc[nH+]1 ZINC000096906210 563197610 /nfs/dbraw/zinc/19/76/10/563197610.db2.gz NZCFSJWZAWEWED-WBBHLRKXSA-N 1 2 435.549 3.387 1 0 IGAFLO O=C(CC[C@@H]1CCCN(C(=O)C2(c3ccccc3)CC2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011844538 562979596 /nfs/dbraw/zinc/97/95/96/562979596.db2.gz BCGWLEQFUPQWAP-QFIPXVFZSA-N 1 2 446.595 3.481 3 0 IGAFLO CCOC(=O)C1CC[NH+](Cc2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)CC1 ZINC000013530479 562992052 /nfs/dbraw/zinc/99/20/52/562992052.db2.gz DUMCBQPYWIEMCA-UHFFFAOYSA-N 1 2 445.537 3.261 1 0 IGAFLO Cc1cc(-c2cc(-c3nc4ccc(CN5CC[NH+](C)CC5)cc4[nH]3)c(=O)[nH]n2)cc(C)c1O ZINC000023247659 563027124 /nfs/dbraw/zinc/02/71/24/563027124.db2.gz HVQKVUBZVRHAFV-UHFFFAOYSA-N 1 2 444.539 3.462 1 0 IGAFLO Cc1cc(-c2cc(-c3nc4cc(C[NH+]5CCN(C)CC5)ccc4[nH]3)c(=O)[nH]n2)cc(C)c1O ZINC000023247659 563027125 /nfs/dbraw/zinc/02/71/25/563027125.db2.gz HVQKVUBZVRHAFV-UHFFFAOYSA-N 1 2 444.539 3.462 1 0 IGAFLO Cc1cc(-c2cc(-c3nc4ccc(C[NH+]5CCN(C)CC5)cc4[nH]3)c(=O)[nH]n2)cc(C)c1O ZINC000023247659 563027126 /nfs/dbraw/zinc/02/71/26/563027126.db2.gz HVQKVUBZVRHAFV-UHFFFAOYSA-N 1 2 444.539 3.462 1 0 IGAFLO COC(=O)[C@@H]1C[C@@H]([NH2+]Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c32)CN1 ZINC000026719957 563035491 /nfs/dbraw/zinc/03/54/91/563035491.db2.gz BIOAAXSNIUOSRQ-QUCCMNQESA-N 1 2 436.556 3.433 1 0 IGAFLO CN1CCC=C(c2nsnc2OCCCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000027523237 563042939 /nfs/dbraw/zinc/04/29/39/563042939.db2.gz OJDJEYGCDIFOLB-UHFFFAOYSA-N 1 2 448.618 3.065 1 0 IGAFLO CN1CCC=C(c2nsnc2OCCCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000027523237 563042940 /nfs/dbraw/zinc/04/29/40/563042940.db2.gz OJDJEYGCDIFOLB-UHFFFAOYSA-N 1 2 448.618 3.065 1 0 IGAFLO COC[C@@H](C(N)=O)[N@H+](C)Cc1cc2c(cc1OC)ncnc2Nc1cccc(Cl)c1F ZINC000034642910 563086784 /nfs/dbraw/zinc/08/67/84/563086784.db2.gz LJNUYDJKKBIGJB-KRWDZBQOSA-N 1 2 447.898 3.107 1 0 IGAFLO COC[C@@H](C(N)=O)[N@@H+](C)Cc1cc2c(cc1OC)ncnc2Nc1cccc(Cl)c1F ZINC000034642910 563086786 /nfs/dbraw/zinc/08/67/86/563086786.db2.gz LJNUYDJKKBIGJB-KRWDZBQOSA-N 1 2 447.898 3.107 1 0 IGAFLO COC(=O)[C@@H]1C[C@]23C4=[NH+]C[C@@H](C)[C@]45CC[C@@]2(COC(C)=O)[C@H](CCC2=C3[C@@H]1CC2)[C@H]5O ZINC000040412534 563101895 /nfs/dbraw/zinc/10/18/95/563101895.db2.gz JVDVDUKDRSBISE-GWILNFDUSA-N 1 2 427.541 3.077 1 0 IGAFLO O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2cccc[nH+]2)CC1 ZINC000040424784 563103058 /nfs/dbraw/zinc/10/30/58/563103058.db2.gz MKSXJRJUBVNORD-UHFFFAOYSA-N 1 2 443.482 3.010 1 0 IGAFLO CCn1c(SC)nnc1[C@@H]1CCC[N@H+](CC(=O)Nc2nc3ccc(OC)cc3s2)C1 ZINC000045191476 563123736 /nfs/dbraw/zinc/12/37/36/563123736.db2.gz JJJVMNJXTIFMOR-CYBMUJFWSA-N 1 2 446.602 3.456 1 0 IGAFLO CCn1c(SC)nnc1[C@@H]1CCC[N@@H+](CC(=O)Nc2nc3ccc(OC)cc3s2)C1 ZINC000045191476 563123737 /nfs/dbraw/zinc/12/37/37/563123737.db2.gz JJJVMNJXTIFMOR-CYBMUJFWSA-N 1 2 446.602 3.456 1 0 IGAFLO Cc1cc(C(=O)NC2CC[NH+]([C@H](c3cncnc3)c3ccc(Cl)cc3F)CC2)[nH]n1 ZINC000072184905 563167850 /nfs/dbraw/zinc/16/78/50/563167850.db2.gz VXOPEXHNHPAYSO-HXUWFJFHSA-N 1 2 428.899 3.284 1 0 IGAFLO COc1ccccc1N1CC[NH+](CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1 ZINC000013523224 562991452 /nfs/dbraw/zinc/99/14/52/562991452.db2.gz VBMWRWYJANTSGH-UHFFFAOYSA-N 1 2 445.523 3.191 1 0 IGAFLO COc1ccccc1N1CC[NH+](CCN(C(=O)c2ccc(N)cc2)c2ccccn2)CC1 ZINC000013740004 563003067 /nfs/dbraw/zinc/00/30/67/563003067.db2.gz QGHPJAYYKBFAQZ-UHFFFAOYSA-N 1 2 431.540 3.141 1 0 IGAFLO O=C(c1ccc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)cc1)C1CC1 ZINC000013859884 563012416 /nfs/dbraw/zinc/01/24/16/563012416.db2.gz WLLPQVLLLQINAX-FQEVSTJZSA-N 1 2 446.544 3.240 1 0 IGAFLO O=C(c1ccc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)cc1)C1CC1 ZINC000013859884 563012418 /nfs/dbraw/zinc/01/24/18/563012418.db2.gz WLLPQVLLLQINAX-FQEVSTJZSA-N 1 2 446.544 3.240 1 0 IGAFLO Cc1ccccc1S(=O)(=O)N[C@H]1CC[N@H+](CCCOc2ccc(C(=O)C3CC3)cc2)C1 ZINC000013859891 563012427 /nfs/dbraw/zinc/01/24/27/563012427.db2.gz UCAOEOZGCIGAIW-NRFANRHFSA-N 1 2 442.581 3.409 1 0 IGAFLO Cc1ccccc1S(=O)(=O)N[C@H]1CC[N@@H+](CCCOc2ccc(C(=O)C3CC3)cc2)C1 ZINC000013859891 563012428 /nfs/dbraw/zinc/01/24/28/563012428.db2.gz UCAOEOZGCIGAIW-NRFANRHFSA-N 1 2 442.581 3.409 1 0 IGAFLO CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3C[NH+](CC)C3)nc2c(=O)[nH]1 ZINC000014955538 563015790 /nfs/dbraw/zinc/01/57/90/563015790.db2.gz INLBUQIADGPECI-UHFFFAOYSA-N 1 2 438.532 3.414 1 0 IGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)[C@H]1CO2 ZINC000022930650 563026313 /nfs/dbraw/zinc/02/63/13/563026313.db2.gz WZOMJNATDSYQHS-RWUVCDOXSA-N 1 2 449.551 3.146 1 0 IGAFLO COC(=O)[C@@H]1C[C@H]([NH2+]Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c32)CN1 ZINC000026719961 563035570 /nfs/dbraw/zinc/03/55/70/563035570.db2.gz BIOAAXSNIUOSRQ-ICSRJNTNSA-N 1 2 436.556 3.433 1 0 IGAFLO COc1cc2nc(N(C)CCCCCN(C)C(=O)c3ccco3)[nH+]c(N)c2cc1OC ZINC000027628138 563044744 /nfs/dbraw/zinc/04/47/44/563044744.db2.gz OWJGAVHQAXPOIA-UHFFFAOYSA-N 1 2 427.505 3.201 1 0 IGAFLO CCN(CC)c1nc(NCCNC(=O)c2cc(O)c(OC)c(OC)c2)c2ccccc2[nH+]1 ZINC000040465867 563103862 /nfs/dbraw/zinc/10/38/62/563103862.db2.gz GHYLHOMGXPTKRX-UHFFFAOYSA-N 1 2 439.516 3.041 1 0 IGAFLO O=C1C(Cl)=C(N2CC[NH+](C/C=C/c3ccccc3)CC2)C(=O)N1c1ccnc(Cl)c1 ZINC000064637546 563156579 /nfs/dbraw/zinc/15/65/79/563156579.db2.gz BOHVBYYVMCGQEI-QPJJXVBHSA-N 1 2 443.334 3.390 1 0 IGAFLO CC(=O)c1cccc(Nc2ncnc3cc4oc(=O)n(CCC[NH+]5CCOCC5)c4cc32)c1 ZINC000084711832 563177556 /nfs/dbraw/zinc/17/75/56/563177556.db2.gz RAEOEBBAAKUVNC-UHFFFAOYSA-N 1 2 447.495 3.206 1 0 IGAFLO C/C(=C(/CCO)SCCC(=O)c1ccc(C)cc1)N(C=O)Cc1c[nH+]c(C)nc1N ZINC000001756087 560184673 /nfs/dbraw/zinc/18/46/73/560184673.db2.gz PSFMECZYSPXRNW-LTGZKZEYSA-N 1 2 428.558 3.254 1 0 in-vitro IGAFLO COC(=O)c1ccccc1NC(=O)C[NH+]1CCC(N2C(=O)OCc3cccc(C)c32)CC1 ZINC000013612763 562998058 /nfs/dbraw/zinc/99/80/58/562998058.db2.gz KAXIAXHHJUTKKU-UHFFFAOYSA-N 1 2 437.496 3.341 1 0 IGAFLO O=C(NCC[NH+]1CCOCC1)[C@@]1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1 ZINC000013829098 563010921 /nfs/dbraw/zinc/01/09/21/563010921.db2.gz HYAWSCSTPPFRAZ-WQLLJXGDSA-N 1 2 426.479 3.106 3 0 IGAFLO CC(C)Oc1ccccc1N1CC[NH+](Cc2cc(CN3CCCCC3=O)nn2C)CC1 ZINC000026403891 563031904 /nfs/dbraw/zinc/03/19/04/563031904.db2.gz WEGSBUBJYGWBQE-UHFFFAOYSA-N 1 2 425.577 3.042 1 0 IGAFLO O=C(O)c1c2n(c3cc(N4CC[NH2+]CC4)c(F)cc3c1=O)[C@H](c1ccc(F)cc1)S2 ZINC000027525966 563043308 /nfs/dbraw/zinc/04/33/08/563043308.db2.gz GDHCLNWKEUXYPH-IBGZPJMESA-N 1 2 429.448 3.040 1 0 IGAFLO COc1ccc(Cl)cc1N1CC[NH+](CCNC(=O)c2cc3ccccc3oc2=O)CC1 ZINC000028467201 563055346 /nfs/dbraw/zinc/05/53/46/563055346.db2.gz BARVOJAMJAOCIC-UHFFFAOYSA-N 1 2 441.915 3.007 1 0 IGAFLO O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(Cn3cc[nH+]c3)ccc2C1 ZINC000036126694 563091198 /nfs/dbraw/zinc/09/11/98/563091198.db2.gz GCYKFPCFTPBZFL-VWLOTQADSA-N 1 2 432.543 3.315 1 0 IGAFLO C[N@@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)cn3)sc2C1 ZINC000066066086 563157002 /nfs/dbraw/zinc/15/70/02/563157002.db2.gz KVRLJVLRGCJUNO-UHFFFAOYSA-N 1 2 441.944 3.362 1 0 IGAFLO C[N@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)cn3)sc2C1 ZINC000066066086 563157003 /nfs/dbraw/zinc/15/70/03/563157003.db2.gz KVRLJVLRGCJUNO-UHFFFAOYSA-N 1 2 441.944 3.362 1 0 IGAFLO C[N@@H+]1CCc2nc(C(=O)N3CCC[C@H](CNC(=O)c4ccc(Cl)s4)C3)sc2C1 ZINC000066073869 563157302 /nfs/dbraw/zinc/15/73/02/563157302.db2.gz AQVYWNBOLPUAFC-GFCCVEGCSA-N 1 2 439.006 3.128 1 0 IGAFLO C[N@H+]1CCc2nc(C(=O)N3CCC[C@H](CNC(=O)c4ccc(Cl)s4)C3)sc2C1 ZINC000066073869 563157303 /nfs/dbraw/zinc/15/73/03/563157303.db2.gz AQVYWNBOLPUAFC-GFCCVEGCSA-N 1 2 439.006 3.128 1 0 IGAFLO CC(C)S(=O)(=O)NC1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072185111 563167976 /nfs/dbraw/zinc/16/79/76/563167976.db2.gz ZRYWVKVXIDTJOI-LJQANCHMSA-N 1 2 442.507 3.377 1 0 IGAFLO O=C(c1cccn2cc(Br)nc12)N1CC[NH+](CCc2ccc(F)cc2F)CC1 ZINC000073311337 563172306 /nfs/dbraw/zinc/17/23/06/563172306.db2.gz HIONYOLIXOOIAZ-UHFFFAOYSA-N 1 2 449.299 3.376 1 0 IGAFLO CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000095566450 563183481 /nfs/dbraw/zinc/18/34/81/563183481.db2.gz NIJZAQQVGMUHPJ-HXUWFJFHSA-N 1 2 434.544 3.324 3 0 IGAFLO COc1cccc(C[NH+]2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1 ZINC000095581373 563187610 /nfs/dbraw/zinc/18/76/10/563187610.db2.gz IVYLWWJYZKLPSW-UHFFFAOYSA-N 1 2 439.600 3.062 1 0 IGAFLO COc1ccccc1C[NH+]1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 ZINC000095585707 563188934 /nfs/dbraw/zinc/18/89/34/563188934.db2.gz YWYSDGQCQVTDFH-UHFFFAOYSA-N 1 2 439.600 3.062 1 0 IGAFLO O=S(=O)(NCCC[NH+]1CCN(c2ccccc2F)CC1)c1ccc2ccccc2c1 ZINC000012068831 562980575 /nfs/dbraw/zinc/98/05/75/562980575.db2.gz BWGVOYZSKWZMEK-UHFFFAOYSA-N 1 2 427.545 3.470 1 0 IGAFLO O=C(NCc1ccc(F)cc1)c1nc([C@@H](c2ccccc2)[NH+]2CCCCC2)[nH]c(=O)c1O ZINC000028642857 563060592 /nfs/dbraw/zinc/06/05/92/563060592.db2.gz CQSSVTXTBYQQIA-HXUWFJFHSA-N 1 2 436.487 3.120 1 0 IGAFLO CNc1[nH+]ccc2c(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc21 ZINC000045255091 563127244 /nfs/dbraw/zinc/12/72/44/563127244.db2.gz BLPQMGAJZGMMOM-MSOLQXFVSA-N 1 2 432.524 3.417 1 0 IGAFLO CC(C)S(=O)(=O)NC1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072185110 563167948 /nfs/dbraw/zinc/16/79/48/563167948.db2.gz ZRYWVKVXIDTJOI-IBGZPJMESA-N 1 2 442.507 3.377 1 0 IGAFLO CCOC(=O)[C@@H]1CCC[N@H+](Cc2cn([C@@H]3CCCC[C@@H]3OC(=O)c3ccccc3)nn2)C1 ZINC000073199798 563170266 /nfs/dbraw/zinc/17/02/66/563170266.db2.gz XHWCBKCOVCEINV-FCEUIQTBSA-N 1 2 440.544 3.394 1 0 IGAFLO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2cn([C@@H]3CCCC[C@@H]3OC(=O)c3ccccc3)nn2)C1 ZINC000073199798 563170267 /nfs/dbraw/zinc/17/02/67/563170267.db2.gz XHWCBKCOVCEINV-FCEUIQTBSA-N 1 2 440.544 3.394 1 0 IGAFLO O=C(c1nc2ccccn2c1Br)N1CC[NH+](CCc2ccc(F)cc2F)CC1 ZINC000073312536 563172342 /nfs/dbraw/zinc/17/23/42/563172342.db2.gz KHDIEEMYOOATFJ-UHFFFAOYSA-N 1 2 449.299 3.376 1 0 IGAFLO CCCCOc1cc(C(=O)NCC[NH+]2CCN(c3ccccn3)CC2)c2ccccc2n1 ZINC000029557603 132226014 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OVOCLWYGFNGBTQ-UHFFFAOYSA-N 1 2 436.541 3.250 1 0 IGAFLO COc1cc2nc(N(C)CCCNC(=O)c3cc4ccccc4o3)[nH+]c(N)c2cc1OC ZINC000026503176 563032858 /nfs/dbraw/zinc/03/28/58/563032858.db2.gz AQCXPPPGZZIQNM-UHFFFAOYSA-N 1 2 435.484 3.232 1 0 IGAFLO COc1ccc(C[NH+]2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c(F)c1 ZINC000036126711 563091225 /nfs/dbraw/zinc/09/12/25/563091225.db2.gz RASPHJGGIPBIMT-UHFFFAOYSA-N 1 2 428.435 3.474 1 0 IGAFLO Cc1[nH+]cc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@H](C)O)CC4)cc3)n2)n1C(C)C ZINC000040408359 563101520 /nfs/dbraw/zinc/10/15/20/563101520.db2.gz WCWLSNGOKLMMBH-KRWDZBQOSA-N 1 2 449.559 3.002 1 0 IGAFLO OC[C@@H](O)CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NC3CCOCC3)c2)[nH]1 ZINC000040861807 563108213 /nfs/dbraw/zinc/10/82/13/563108213.db2.gz HQVRTEVEFWPWCH-GOSISDBHSA-N 1 2 444.532 3.314 1 0 IGAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)C[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000045357596 563132823 /nfs/dbraw/zinc/13/28/23/563132823.db2.gz CIMPXJQCDKNSDO-MRXNPFEDSA-N 1 2 442.535 3.106 1 0 IGAFLO 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ZINC000026673202 563035401 /nfs/dbraw/zinc/03/54/01/563035401.db2.gz PMWUEGZPVPYQOP-UHFFFAOYSA-N 1 2 426.904 3.395 1 0 IGAFLO Cc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CC[NH+](C(C)C)CC1 ZINC000029038113 563071692 /nfs/dbraw/zinc/07/16/92/563071692.db2.gz JJZMAUGBAQWGNV-IRLDBZIGSA-N 1 2 447.645 3.362 1 0 IGAFLO CC[C@H](C)Sc1ccc([C@H]2[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000036386549 563094545 /nfs/dbraw/zinc/09/45/45/563094545.db2.gz XMVTWGBJLNVVPK-FIQIXKBOSA-N 1 2 432.586 3.410 3 0 IGAFLO CCCCCCNC(=O)c1cn2c3c(cc(F)c(N4CC[NH+](C)CC4)c3OC[C@@H]2C)c1=O ZINC000064560106 563156234 /nfs/dbraw/zinc/15/62/34/563156234.db2.gz ADXAZLWYWVNMDQ-INIZCTEOSA-N 1 2 444.551 3.156 1 0 IGAFLO COc1cccc(N2C(=O)C(Cl)=C(N3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)c1 ZINC000064622528 563156570 /nfs/dbraw/zinc/15/65/70/563156570.db2.gz KLLVTCXULNRXLP-RMKNXTFCSA-N 1 2 437.927 3.350 1 0 IGAFLO C[N@@H+]1CCc2nc(C(=O)Nc3ccncc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066066084 563157008 /nfs/dbraw/zinc/15/70/08/563157008.db2.gz JJOVWNNPDXUVMZ-UHFFFAOYSA-N 1 2 447.973 3.423 1 0 IGAFLO C[N@H+]1CCc2nc(C(=O)Nc3ccncc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066066084 563157009 /nfs/dbraw/zinc/15/70/09/563157009.db2.gz JJOVWNNPDXUVMZ-UHFFFAOYSA-N 1 2 447.973 3.423 1 0 IGAFLO CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000013863378 563013317 /nfs/dbraw/zinc/01/33/17/563013317.db2.gz DUFHNVVBRSIXJN-UHFFFAOYSA-N 1 2 449.530 3.023 1 0 IGAFLO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1 ZINC000015941971 563019565 /nfs/dbraw/zinc/01/95/65/563019565.db2.gz CZOLGKNFTGIGPZ-QFIPXVFZSA-N 1 2 437.565 3.477 3 0 IGAFLO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1cccnc1)[N@H+]1CCc2ccccc2C1 ZINC000015941971 563019566 /nfs/dbraw/zinc/01/95/66/563019566.db2.gz CZOLGKNFTGIGPZ-QFIPXVFZSA-N 1 2 437.565 3.477 3 0 IGAFLO O=C(O)c1c2n(c3cc(N4CC[NH2+]CC4)c(F)cc3c1=O)[C@@H](c1ccccc1F)S2 ZINC000027524852 563043151 /nfs/dbraw/zinc/04/31/51/563043151.db2.gz LSLQLOXETFSCKH-LJQANCHMSA-N 1 2 429.448 3.040 1 0 IGAFLO COc1cc2cnc3c(c2cc1OC)Cc1c-3cc2c(c1C[NH+]1CCN(C)CC1)OCO2 ZINC000045364120 563132896 /nfs/dbraw/zinc/13/28/96/563132896.db2.gz MXPPKKWNBYCESE-UHFFFAOYSA-N 1 2 433.508 3.299 1 0 IGAFLO O=C1CC2(CCCC2)CC(=O)N1OCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000053050140 563140899 /nfs/dbraw/zinc/14/08/99/563140899.db2.gz HYIUAGVTCHMUNW-UHFFFAOYSA-N 1 2 428.558 3.059 1 0 IGAFLO CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/[NH+](C)C)C2)cc1 ZINC000059545796 563146642 /nfs/dbraw/zinc/14/66/42/563146642.db2.gz BLXGJORAPNIJTJ-QIXNEVBVSA-N 1 2 446.573 3.117 1 0 IGAFLO Cc1nnsc1C(=O)N1CCC[C@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000061969844 563152087 /nfs/dbraw/zinc/15/20/87/563152087.db2.gz WOSYESCSLYWFOT-KRWDZBQOSA-N 1 2 439.507 3.292 3 0 IGAFLO C[N@@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cc(Cl)c[nH]3)sc2C1 ZINC000066075999 563157517 /nfs/dbraw/zinc/15/75/17/563157517.db2.gz YLJJYVNXARFFLX-UHFFFAOYSA-N 1 2 429.933 3.295 1 0 IGAFLO C[N@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cc(Cl)c[nH]3)sc2C1 ZINC000066075999 563157518 /nfs/dbraw/zinc/15/75/18/563157518.db2.gz YLJJYVNXARFFLX-UHFFFAOYSA-N 1 2 429.933 3.295 1 0 IGAFLO CC(=O)N1CC[NH+](CCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000066259105 563160440 /nfs/dbraw/zinc/16/04/40/563160440.db2.gz BQWJKSUUGMQCIO-UHFFFAOYSA-N 1 2 440.588 3.320 1 0 IGAFLO O=C(NCc1ccc(-n2cc[nH+]c2)nc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000096271381 563196722 /nfs/dbraw/zinc/19/67/22/563196722.db2.gz FLQDGOLWNFBEFN-UHFFFAOYSA-N 1 2 433.493 3.422 1 0 IGAFLO O=C(c1ccc(OCCC[N@@H+]2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2ccccc2)cc1)C1CC1 ZINC000013859912 563012499 /nfs/dbraw/zinc/01/24/99/563012499.db2.gz VTEVXXNMGHFODV-SFTDATJTSA-N 1 2 440.565 3.196 1 0 IGAFLO O=C(c1ccc(OCCC[N@H+]2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2ccccc2)cc1)C1CC1 ZINC000013859912 563012500 /nfs/dbraw/zinc/01/25/00/563012500.db2.gz VTEVXXNMGHFODV-SFTDATJTSA-N 1 2 440.565 3.196 1 0 IGAFLO CCCN(CCOC)c1[nH+]c(C)nc2c1NC(=O)CN2c1cc(OC)c(OC)cc1C ZINC000014975068 563016823 /nfs/dbraw/zinc/01/68/23/563016823.db2.gz QJCMDBCEXUEANA-UHFFFAOYSA-N 1 2 429.521 3.064 1 0 IGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C\c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930607 563026299 /nfs/dbraw/zinc/02/62/99/563026299.db2.gz WZOMJNATDSYQHS-VTYJTISCSA-N 1 2 449.551 3.146 1 0 IGAFLO C[N@@H+]1CCc2nc(C(=O)Nc3cnccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066065925 563156964 /nfs/dbraw/zinc/15/69/64/563156964.db2.gz IEFFPRFXSIHJIZ-UHFFFAOYSA-N 1 2 447.973 3.423 1 0 IGAFLO C[N@H+]1CCc2nc(C(=O)Nc3cnccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066065925 563156966 /nfs/dbraw/zinc/15/69/66/563156966.db2.gz IEFFPRFXSIHJIZ-UHFFFAOYSA-N 1 2 447.973 3.423 1 0 IGAFLO C[N@@H+]1CCc2nc(C(=O)Nc3ncccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066065924 563157036 /nfs/dbraw/zinc/15/70/36/563157036.db2.gz FBCFKJYCNWOJKB-UHFFFAOYSA-N 1 2 447.973 3.423 1 0 IGAFLO C[N@H+]1CCc2nc(C(=O)Nc3ncccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066065924 563157037 /nfs/dbraw/zinc/15/70/37/563157037.db2.gz FBCFKJYCNWOJKB-UHFFFAOYSA-N 1 2 447.973 3.423 1 0 IGAFLO Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4Cl)CC3)[nH+]n3cccc23)n[nH]1 ZINC000066073710 563157221 /nfs/dbraw/zinc/15/72/21/563157221.db2.gz GSWUREBNRYSHSL-UHFFFAOYSA-N 1 2 436.907 3.120 1 0 IGAFLO C[N@@H+]1CCc2nc(C(=O)N3CCC[C@@H](CNC(=O)c4ccc(Cl)s4)C3)sc2C1 ZINC000066073870 563157296 /nfs/dbraw/zinc/15/72/96/563157296.db2.gz AQVYWNBOLPUAFC-LBPRGKRZSA-N 1 2 439.006 3.128 1 0 IGAFLO C[N@H+]1CCc2nc(C(=O)N3CCC[C@@H](CNC(=O)c4ccc(Cl)s4)C3)sc2C1 ZINC000066073870 563157297 /nfs/dbraw/zinc/15/72/97/563157297.db2.gz AQVYWNBOLPUAFC-LBPRGKRZSA-N 1 2 439.006 3.128 1 0 IGAFLO COc1ccc(NC(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)[N@@H+]3Cc2ccccn2)cc1 ZINC000095569225 563184005 /nfs/dbraw/zinc/18/40/05/563184005.db2.gz NQYQWYBLZOGQEU-KMDXXIMOSA-N 1 2 430.508 3.471 1 0 IGAFLO COc1ccc(NC(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)[N@H+]3Cc2ccccn2)cc1 ZINC000095569225 563184006 /nfs/dbraw/zinc/18/40/06/563184006.db2.gz NQYQWYBLZOGQEU-KMDXXIMOSA-N 1 2 430.508 3.471 1 0 IGAFLO C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(OC(F)(F)F)c3)c3c2nc[nH+]c3N)C1 ZINC000095576933 563186114 /nfs/dbraw/zinc/18/61/14/563186114.db2.gz WUKALNWRWWDHBY-CYBMUJFWSA-N 1 2 432.406 3.324 1 0 IGAFLO O=C(CC[C@H]1CCCN(C(=O)C2(c3ccccc3)CC2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011844537 562979671 /nfs/dbraw/zinc/97/96/71/562979671.db2.gz BCGWLEQFUPQWAP-JOCHJYFZSA-N 1 2 446.595 3.481 3 0 IGAFLO O=c1ccc(-n2cnc3ccccc32)nn1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013475434 562988853 /nfs/dbraw/zinc/98/88/53/562988853.db2.gz TWUFSDSLHHRPHO-UHFFFAOYSA-N 1 2 434.931 3.058 1 0 IGAFLO O=C1CC2(CCCC2)CC(=O)N1CC[NH+]1CCN(c2ccccc2Br)CC1 ZINC000013560122 562994053 /nfs/dbraw/zinc/99/40/53/562994053.db2.gz ZWLNTIYBKQAWAA-UHFFFAOYSA-N 1 2 434.378 3.281 1 0 IGAFLO CN(CCc1ccccn1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000013593604 562996536 /nfs/dbraw/zinc/99/65/36/562996536.db2.gz PUMSRLHTCSLMOQ-RUZDIDTESA-N 1 2 442.563 3.140 3 0 IGAFLO CN(CCc1ccccn1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000013593604 562996538 /nfs/dbraw/zinc/99/65/38/562996538.db2.gz PUMSRLHTCSLMOQ-RUZDIDTESA-N 1 2 442.563 3.140 3 0 IGAFLO CC(C)Oc1ccccc1N1CC[NH+](Cc2cc(CN3CCCCC3=O)n(C)n2)CC1 ZINC000026469096 563032079 /nfs/dbraw/zinc/03/20/79/563032079.db2.gz OALIYDQKZULGGT-UHFFFAOYSA-N 1 2 425.577 3.042 1 0 IGAFLO CCOc1cc(NC=O)c(Cl)cc1C(=O)NC[C@H]1C[N@H+](Cc2ccc(F)cc2)CCO1 ZINC000027705080 563045459 /nfs/dbraw/zinc/04/54/59/563045459.db2.gz SHDXTHUDHKXGDP-KRWDZBQOSA-N 1 2 449.910 3.077 1 0 IGAFLO CCOc1cc(NC=O)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+](Cc2ccc(F)cc2)CCO1 ZINC000027705080 563045461 /nfs/dbraw/zinc/04/54/61/563045461.db2.gz SHDXTHUDHKXGDP-KRWDZBQOSA-N 1 2 449.910 3.077 1 0 IGAFLO O=C(Nc1cc[n+]([O-])cc1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028012242 563049674 /nfs/dbraw/zinc/04/96/74/563049674.db2.gz MZNHDUYXFFIZHG-HSZRJFAPSA-N 1 2 449.942 3.406 1 0 IGAFLO CCOC(=O)CN1C(=O)N(CCCc2c[nH+]c[nH]2)C(=O)[C@@]1(C)c1cccc2ccccc21 ZINC000028571980 563059485 /nfs/dbraw/zinc/05/94/85/563059485.db2.gz QHMLQIYABICDHY-XMMPIXPASA-N 1 2 434.496 3.238 1 0 IGAFLO CCOC(=O)CN1C(=O)N(CCCc2c[nH]c[nH+]2)C(=O)[C@@]1(C)c1cccc2ccccc21 ZINC000028571980 563059486 /nfs/dbraw/zinc/05/94/86/563059486.db2.gz QHMLQIYABICDHY-XMMPIXPASA-N 1 2 434.496 3.238 1 0 IGAFLO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OCc1c[nH]c[nH+]1 ZINC000029566116 563082619 /nfs/dbraw/zinc/08/26/19/563082619.db2.gz CJQBVEGZKWGXGA-QFIPXVFZSA-N 1 2 431.496 3.087 1 0 IGAFLO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OCc1c[nH+]c[nH]1 ZINC000029566116 563082620 /nfs/dbraw/zinc/08/26/20/563082620.db2.gz CJQBVEGZKWGXGA-QFIPXVFZSA-N 1 2 431.496 3.087 1 0 IGAFLO CC[C@@H](C)Sc1ccc([C@H]2[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000036386548 563094566 /nfs/dbraw/zinc/09/45/66/563094566.db2.gz XMVTWGBJLNVVPK-GBQLLMJQSA-N 1 2 432.586 3.410 3 0 IGAFLO O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2cc[nH+]c2)c2ccccc12 ZINC000043017212 563116947 /nfs/dbraw/zinc/11/69/47/563116947.db2.gz KFTIJAFAVAYLNK-UHFFFAOYSA-N 1 2 436.475 3.303 1 0 IGAFLO COCCN1C(=S)N=NC1c1c[nH+]c2c(cccc2C(F)(F)F)c1N1CCOCC1 ZINC000045320720 563130186 /nfs/dbraw/zinc/13/01/86/563130186.db2.gz KYBNQXTWLHKDTI-UHFFFAOYSA-N 1 2 439.463 3.284 1 0 IGAFLO O=C(Nc1nccs1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1 ZINC000045320415 563130192 /nfs/dbraw/zinc/13/01/92/563130192.db2.gz POARIJJCCJDSKV-HNNXBMFYSA-N 1 2 435.517 3.137 1 0 IGAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)C[NH+]1CCN(C(=O)OCC)CC1 ZINC000045365724 563133070 /nfs/dbraw/zinc/13/30/70/563133070.db2.gz SAIFICJIWMDAQI-MRXNPFEDSA-N 1 2 446.523 3.326 1 0 IGAFLO CN1CC[NH+](Cc2c3c(nc4cc5c(cc42)OCO5)-c2cc4ccccc4c(=O)n2C3)CC1 ZINC000058541463 563144210 /nfs/dbraw/zinc/14/42/10/563144210.db2.gz IWYIDKBCYGZKPA-UHFFFAOYSA-N 1 2 440.503 3.055 1 0 IGAFLO CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/[NH+](C)C)C2)cc1 ZINC000059545797 563146658 /nfs/dbraw/zinc/14/66/58/563146658.db2.gz BLXGJORAPNIJTJ-SZEUEKNRSA-N 1 2 446.573 3.117 1 0 IGAFLO CSc1nc(C)cc(C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)n1 ZINC000064527595 563154581 /nfs/dbraw/zinc/15/45/81/563154581.db2.gz QGSXAJBDTYUXEY-UHFFFAOYSA-N 1 2 440.400 3.366 1 0 IGAFLO CC(C)n1cnc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)[nH+]n3cccc23)c1 ZINC000066066346 563157098 /nfs/dbraw/zinc/15/70/98/563157098.db2.gz JBGHJFSFWWBYMZ-UHFFFAOYSA-N 1 2 444.543 3.142 1 0 IGAFLO c1ccc(Nc2ncnc3c2nc2n3Cc3ccccc3N2CC[NH+]2CCOCC2)cc1 ZINC000066165953 563159680 /nfs/dbraw/zinc/15/96/80/563159680.db2.gz YVZKUZMXQHUAMJ-UHFFFAOYSA-N 1 2 427.512 3.402 1 0 IGAFLO COc1ccccc1C(=O)c1c[nH+]c(N[C@H]2CCN(C(=O)Nc3ccccc3)C2)nc1N ZINC000072176955 563165780 /nfs/dbraw/zinc/16/57/80/563165780.db2.gz UZLMGYNYOPOSLP-INIZCTEOSA-N 1 2 432.484 3.017 1 0 IGAFLO COc1ccc(-n2nnnc2[C@H](C2CC2)[NH+]2CCC(n3c4ccccc4[nH]c3=O)CC2)cc1 ZINC000073417851 563172902 /nfs/dbraw/zinc/17/29/02/563172902.db2.gz SULSWVACLAPEIX-QFIPXVFZSA-N 1 2 445.527 3.102 3 0 IGAFLO COc1ccc(Nc2ncnc3cc4oc(=O)n(CCC[NH+]5CCOCC5)c4cc32)cc1 ZINC000084704816 563176728 /nfs/dbraw/zinc/17/67/28/563176728.db2.gz XHCCJRYYZDPKQJ-UHFFFAOYSA-N 1 2 435.484 3.012 1 0 IGAFLO CCOc1ccc(Nc2ncnc3cc4oc(=O)n(CCC[NH+]5CCOCC5)c4cc32)cc1 ZINC000084710301 563177346 /nfs/dbraw/zinc/17/73/46/563177346.db2.gz IVYMBPMGUJIIIK-UHFFFAOYSA-N 1 2 449.511 3.402 1 0 IGAFLO O=C(Nc1nnc(-c2cncs2)s1)[C@H](Cc1ccccc1)[NH2+]Cc1cscn1 ZINC000095557469 563181673 /nfs/dbraw/zinc/18/16/73/563181673.db2.gz JOSQCIRAOBHESO-AWEZNQCLSA-N 1 2 428.568 3.458 1 0 IGAFLO CC(C)C[C@H]1COc2cccc(N3CC[NH+](Cc4ccccc4F)CC3)c2S(=O)(=O)N1 ZINC000095566524 563183597 /nfs/dbraw/zinc/18/35/97/563183597.db2.gz VXNHKHXAWIGZIR-IBGZPJMESA-N 1 2 447.576 3.233 3 0 IGAFLO C/C(=C(\CCO)SCCC(=O)c1ccc(C)cc1)N(C=O)Cc1c[nH+]c(C)nc1N ZINC000001756088 560184735 /nfs/dbraw/zinc/18/47/35/560184735.db2.gz PSFMECZYSPXRNW-PGMHBOJBSA-N 1 2 428.558 3.254 1 0 in-vitro IGAFLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000008034322 562949019 /nfs/dbraw/zinc/94/90/19/562949019.db2.gz LZHNMKDOHFOONY-OPAMFIHVSA-N 1 2 448.527 3.376 3 0 IGAFLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000008034322 562949020 /nfs/dbraw/zinc/94/90/20/562949020.db2.gz LZHNMKDOHFOONY-OPAMFIHVSA-N 1 2 448.527 3.376 3 0 IGAFLO COC(=O)c1ccccc1NC(=O)C[NH+]1CCC(N2c3ccc(C)cc3COC2=O)CC1 ZINC000013612769 562998106 /nfs/dbraw/zinc/99/81/06/562998106.db2.gz ZMUMCGCHCZBZEU-UHFFFAOYSA-N 1 2 437.496 3.341 1 0 IGAFLO COc1cc(O)c([C@H](CC[NH+]2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661560 562999679 /nfs/dbraw/zinc/99/96/79/562999679.db2.gz SKXGODFDNFSAJF-GOSISDBHSA-N 1 2 447.528 3.289 3 0 IGAFLO CCOC(=O)c1cc(CCn2c[nH+]c3c2NC=NC[C@@H]3O)c2c(c1OC(C)C)CCCC2 ZINC000013861954 563012853 /nfs/dbraw/zinc/01/28/53/563012853.db2.gz OPUDRWIUDPULFE-FQEVSTJZSA-N 1 2 440.544 3.456 1 0 IGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930597 563026333 /nfs/dbraw/zinc/02/63/33/563026333.db2.gz WZOMJNATDSYQHS-ZPWQMVEJSA-N 1 2 449.551 3.146 1 0 IGAFLO CCOc1cc(NC=O)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](Cc2ccc(F)cc2)CCO1 ZINC000027705075 563045409 /nfs/dbraw/zinc/04/54/09/563045409.db2.gz SHDXTHUDHKXGDP-QGZVFWFLSA-N 1 2 449.910 3.077 1 0 IGAFLO CCOc1cc(NC=O)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2ccc(F)cc2)CCO1 ZINC000027705075 563045410 /nfs/dbraw/zinc/04/54/10/563045410.db2.gz SHDXTHUDHKXGDP-QGZVFWFLSA-N 1 2 449.910 3.077 1 0 IGAFLO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3[C@@H]3CCCO3)cc2)cc1 ZINC000028572073 563059460 /nfs/dbraw/zinc/05/94/60/563059460.db2.gz QCUNVZVJTXUAPQ-SFHVURJKSA-N 1 2 439.541 3.175 1 0 IGAFLO CCc1nc2ccc(C(=O)NCCCn3cc[nH+]c3)cn2c1N(C)C(=O)C1CCCCC1 ZINC000061927364 563150197 /nfs/dbraw/zinc/15/01/97/563150197.db2.gz SRWYWSKSIKLWAG-UHFFFAOYSA-N 1 2 436.560 3.456 3 0 IGAFLO CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000095566140 563183394 /nfs/dbraw/zinc/18/33/94/563183394.db2.gz YLHTXDWJVYTSNI-FQEVSTJZSA-N 1 2 434.544 3.324 3 0 IGAFLO COc1nc2ccccc2cc1CN(Cc1ccc(C)cc1)C[C@H](O)C[NH+]1CCOCC1 ZINC000096939083 563199971 /nfs/dbraw/zinc/19/99/71/563199971.db2.gz ZXOFLVYXBOZRGG-XMMPIXPASA-N 1 2 435.568 3.247 1 0 IGAFLO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1 ZINC000013809496 563008830 /nfs/dbraw/zinc/00/88/30/563008830.db2.gz PKDBEAMJXHHICQ-VPWKFZTBSA-N 1 2 432.480 3.490 1 0 IGAFLO CO[C@@H](c1nnc(CCC(=O)N2CC[NH+](Cc3cccs3)CC2)o1)c1ccccc1 ZINC000020912331 563025167 /nfs/dbraw/zinc/02/51/67/563025167.db2.gz LEEOFPCMIMQUPD-OAQYLSRUSA-N 1 2 426.542 3.144 3 0 IGAFLO COc1cc2c(cc1OC)C1=NO[C@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)[C@H]1CO2 ZINC000022930644 563026259 /nfs/dbraw/zinc/02/62/59/563026259.db2.gz WZOMJNATDSYQHS-BWFWGEEASA-N 1 2 449.551 3.146 1 0 IGAFLO COc1ccc(C[NH+]2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F ZINC000035984313 563090617 /nfs/dbraw/zinc/09/06/17/563090617.db2.gz NKKHUNXEXXFYQF-UHFFFAOYSA-N 1 2 428.435 3.474 1 0 IGAFLO OC[C@H](O)CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NC3CCOCC3)c2)[nH]1 ZINC000040861809 563108204 /nfs/dbraw/zinc/10/82/04/563108204.db2.gz HQVRTEVEFWPWCH-SFHVURJKSA-N 1 2 444.532 3.314 1 0 IGAFLO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)C[N@@H+]1Cc1cccc2ccccc21 ZINC000053166549 563141198 /nfs/dbraw/zinc/14/11/98/563141198.db2.gz FVKBGMPPTQVRJN-XXBNENTESA-N 1 2 448.519 3.403 1 0 IGAFLO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)C[N@H+]1Cc1cccc2ccccc21 ZINC000053166549 563141200 /nfs/dbraw/zinc/14/12/00/563141200.db2.gz FVKBGMPPTQVRJN-XXBNENTESA-N 1 2 448.519 3.403 1 0 IGAFLO CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc([NH+]4CCC(O)CC4)cc3)n2)cc1 ZINC000053213704 563141286 /nfs/dbraw/zinc/14/12/86/563141286.db2.gz SNCROWOTWGUING-UHFFFAOYSA-N 1 2 439.541 3.220 1 0 IGAFLO Cc1cccc2cc(C[N@H+](Cc3nnnn3Cc3ccco3)C3CCCC3)c3nnnn3c12 ZINC000057679019 563143114 /nfs/dbraw/zinc/14/31/14/563143114.db2.gz PYSYFCFUONOGLQ-UHFFFAOYSA-N 1 2 443.515 3.159 3 0 IGAFLO Cc1cccc2cc(C[N@@H+](Cc3nnnn3Cc3ccco3)C3CCCC3)c3nnnn3c12 ZINC000057679019 563143115 /nfs/dbraw/zinc/14/31/15/563143115.db2.gz PYSYFCFUONOGLQ-UHFFFAOYSA-N 1 2 443.515 3.159 3 0 IGAFLO C[N@@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cc(Cl)ccn3)sc2C1 ZINC000066075994 563157455 /nfs/dbraw/zinc/15/74/55/563157455.db2.gz ZCDCCJOGXXLQMK-UHFFFAOYSA-N 1 2 441.944 3.362 1 0 IGAFLO C[N@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cc(Cl)ccn3)sc2C1 ZINC000066075994 563157456 /nfs/dbraw/zinc/15/74/56/563157456.db2.gz ZCDCCJOGXXLQMK-UHFFFAOYSA-N 1 2 441.944 3.362 1 0 IGAFLO COc1ccccc1C(=O)c1c[nH+]c(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1N ZINC000072175513 563165381 /nfs/dbraw/zinc/16/53/81/563165381.db2.gz XBQHFXCPZMGKKQ-UHFFFAOYSA-N 1 2 446.511 3.407 1 0 IGAFLO CCN(C)C(=O)c1ccc([C@H](c2ccccn2)[NH+]2CCN(Cc3ccccn3)CC2)cc1 ZINC000073167460 563169658 /nfs/dbraw/zinc/16/96/58/563169658.db2.gz JOLPIXRXMOTJNT-RUZDIDTESA-N 1 2 429.568 3.476 1 0 IGAFLO CCN(C)C(=O)c1ccc([C@H](c2ccccn2)N2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000073167460 563169660 /nfs/dbraw/zinc/16/96/60/563169660.db2.gz JOLPIXRXMOTJNT-RUZDIDTESA-N 1 2 429.568 3.476 1 0 IGAFLO C[NH+]1CCN(C(=O)CSc2nnc(-c3cccnc3SCc3ccccc3)o2)CC1 ZINC000095590937 563190196 /nfs/dbraw/zinc/19/01/96/563190196.db2.gz HGBMIJUYLGZCDI-UHFFFAOYSA-N 1 2 441.582 3.290 1 0 IGAFLO COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)C[N@@H+](Cc1coc3ccccc3c1=O)CCO2 ZINC000012029468 562980527 /nfs/dbraw/zinc/98/05/27/562980527.db2.gz WXFSLMAAONXVND-QFIPXVFZSA-N 1 2 448.519 3.325 1 0 IGAFLO COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)C[N@H+](Cc1coc3ccccc3c1=O)CCO2 ZINC000012029468 562980529 /nfs/dbraw/zinc/98/05/29/562980529.db2.gz WXFSLMAAONXVND-QFIPXVFZSA-N 1 2 448.519 3.325 1 0 IGAFLO COc1ccc2[nH]c(CCN(C)C(=O)[C@@H]3CCC(=O)N(Cc4cccc(F)c4)C3)[nH+]c2c1 ZINC000012433566 562982081 /nfs/dbraw/zinc/98/20/81/562982081.db2.gz PRRWGYCFCXHGAW-QGZVFWFLSA-N 1 2 438.503 3.150 3 0 IGAFLO CCOC(=O)N1CC[NH+](CCCOc2ccc(C(=O)c3ccc(OC)cc3)cc2)CC1 ZINC000013444714 562986865 /nfs/dbraw/zinc/98/68/65/562986865.db2.gz NQLCAHXYVYXKBG-UHFFFAOYSA-N 1 2 426.513 3.469 1 0 IGAFLO CC(=O)c1ccccc1C(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000014958092 563015917 /nfs/dbraw/zinc/01/59/17/563015917.db2.gz ZHXQDJKGZFPIEY-NRFANRHFSA-N 1 2 448.567 3.265 3 0 IGAFLO OC[C@@H](c1ccccc1)[NH+]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022939237 563026723 /nfs/dbraw/zinc/02/67/23/563026723.db2.gz KWFSABSQVNXQKZ-VWLOTQADSA-N 1 2 430.556 3.032 1 0 IGAFLO Fc1ccc([C@H]2C[C@H](N3CC[NH+](CCN4CCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000026661371 563034999 /nfs/dbraw/zinc/03/49/99/563034999.db2.gz AVOSQJJHXGCJIZ-GGAORHGYSA-N 1 2 442.579 3.349 1 0 IGAFLO Fc1ccc([C@H]2C[C@@H](N3CC[NH+](CCN4CCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000026661361 563035010 /nfs/dbraw/zinc/03/50/10/563035010.db2.gz AVOSQJJHXGCJIZ-FYYLOGMGSA-N 1 2 442.579 3.349 1 0 IGAFLO Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CC[N@H+](Cc2ccc(Br)cc2)C1 ZINC000028959588 563070692 /nfs/dbraw/zinc/07/06/92/563070692.db2.gz PKUIAZUBJRUROZ-QGZVFWFLSA-N 1 2 427.339 3.449 1 0 IGAFLO Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CC[N@@H+](Cc2ccc(Br)cc2)C1 ZINC000028959588 563070694 /nfs/dbraw/zinc/07/06/94/563070694.db2.gz PKUIAZUBJRUROZ-QGZVFWFLSA-N 1 2 427.339 3.449 1 0 IGAFLO CCOC(=O)CN1C(=O)N(CCCn2cc[nH+]c2)C(=O)[C@]1(C)c1cccc2ccccc21 ZINC000036330418 563092847 /nfs/dbraw/zinc/09/28/47/563092847.db2.gz RZOJUYACASNMGU-DEOSSOPVSA-N 1 2 434.496 3.169 1 0 IGAFLO CCCCOc1nc2c(ncn2Cc2c(F)cccc2F)c(NCC[NH+]2CCOCC2)n1 ZINC000040915626 563111353 /nfs/dbraw/zinc/11/13/53/563111353.db2.gz UGZWPZWADDDTRN-UHFFFAOYSA-N 1 2 446.502 3.076 1 0 in-vivo IGAFLO CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(C[NH+]4CCOCC4)c3)n2)cc1 ZINC000048999038 563135094 /nfs/dbraw/zinc/13/50/94/563135094.db2.gz HKMQCDWYQWFDPW-UHFFFAOYSA-N 1 2 439.541 3.091 1 0 IGAFLO O=C(O)c1cn(C23CC4CC(CC(C4)C2)C3)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O ZINC000049765354 563139326 /nfs/dbraw/zinc/13/93/26/563139326.db2.gz MEHGHGQYFULREY-UHFFFAOYSA-N 1 2 425.504 3.174 1 0 IGAFLO C[C@]1(C(=O)Nc2cccc(NS(C)(=O)=O)c2)CC[N@@H+]1Cc1ccccc1OC(F)F ZINC000061897274 563147523 /nfs/dbraw/zinc/14/75/23/563147523.db2.gz YUPJZKMMVSJLCV-HXUWFJFHSA-N 1 2 439.484 3.263 3 0 IGAFLO C[C@]1(C(=O)Nc2cccc(NS(C)(=O)=O)c2)CC[N@H+]1Cc1ccccc1OC(F)F ZINC000061897274 563147524 /nfs/dbraw/zinc/14/75/24/563147524.db2.gz YUPJZKMMVSJLCV-HXUWFJFHSA-N 1 2 439.484 3.263 3 0 IGAFLO CC1(C)CCC[C@]2(C)[C@H]3Cc4oc(C[NH+]5CCOCC5)cc4[C@H]4C(=O)O[C@H]([C@@H]43)[C@H](O)[C@@H]12 ZINC000064559575 563156082 /nfs/dbraw/zinc/15/60/82/563156082.db2.gz SNEYOVGTILZAJD-DGQPMYFRSA-N 1 2 429.557 3.116 1 0 IGAFLO O=C1C(Cl)=C(N2CC[NH+](C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)nc1 ZINC000064700242 563156636 /nfs/dbraw/zinc/15/66/36/563156636.db2.gz LTNPTTCBGOLIBM-QPJJXVBHSA-N 1 2 443.334 3.390 1 0 IGAFLO O=c1oc2cc3ncnc(Nc4ccc(F)c(F)c4)c3cc2n1CCC[NH+]1CCOCC1 ZINC000084711827 563177546 /nfs/dbraw/zinc/17/75/46/563177546.db2.gz JWCDLHQKCFXQIY-UHFFFAOYSA-N 1 2 441.438 3.282 1 0 IGAFLO O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000000918146 132234118 /nfs/dbraw/zinc/23/41/18/132234118.db2.gz KQWJKFSJSPRXBB-UHFFFAOYSA-N 1 2 442.401 3.366 3 0 IGAFLO COc1ccc(C(=O)NC2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1OC ZINC000004908701 562943639 /nfs/dbraw/zinc/94/36/39/562943639.db2.gz GVEJCOKVPOSDNT-UHFFFAOYSA-N 1 2 425.529 3.154 3 0 IGAFLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000008034284 562948942 /nfs/dbraw/zinc/94/89/42/562948942.db2.gz FCMYNNFNLZEDLH-YIFZBPKDSA-N 1 2 436.560 3.132 3 0 IGAFLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000008034284 562948943 /nfs/dbraw/zinc/94/89/43/562948943.db2.gz FCMYNNFNLZEDLH-YIFZBPKDSA-N 1 2 436.560 3.132 3 0 IGAFLO O=C(c1ccc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccccc3F)C2)cc1)C1CC1 ZINC000013859883 563012385 /nfs/dbraw/zinc/01/23/85/563012385.db2.gz YFHPQEMWPYAXGG-IBGZPJMESA-N 1 2 446.544 3.240 1 0 IGAFLO O=C(c1ccc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccccc3F)C2)cc1)C1CC1 ZINC000013859883 563012387 /nfs/dbraw/zinc/01/23/87/563012387.db2.gz YFHPQEMWPYAXGG-IBGZPJMESA-N 1 2 446.544 3.240 1 0 IGAFLO CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3[nH+]ccn3C)nc2c(=O)[nH]1 ZINC000014955589 563015838 /nfs/dbraw/zinc/01/58/38/563015838.db2.gz KXBOKGPWEVCLQK-UHFFFAOYSA-N 1 2 449.515 3.320 1 0 IGAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@H+](C)[C@@H]1CCNC1=O ZINC000034800017 563087181 /nfs/dbraw/zinc/08/71/81/563087181.db2.gz MOFYSSKDMWISNA-QGZVFWFLSA-N 1 2 429.883 3.495 1 0 IGAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+](C)[C@@H]1CCNC1=O ZINC000034800017 563087184 /nfs/dbraw/zinc/08/71/84/563087184.db2.gz MOFYSSKDMWISNA-QGZVFWFLSA-N 1 2 429.883 3.495 1 0 IGAFLO CCN(CC)c1nc(NCCNC(=O)c2cc(OC)c(O)c(OC)c2)c2ccccc2[nH+]1 ZINC000040465853 563103890 /nfs/dbraw/zinc/10/38/90/563103890.db2.gz PRINOMSJPSUEFE-UHFFFAOYSA-N 1 2 439.516 3.041 1 0 IGAFLO Cc1[nH+]cc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCCOC(C)C)cc3)n2)n1C ZINC000040943310 563113604 /nfs/dbraw/zinc/11/36/04/563113604.db2.gz YDAZSMGTKCIGJO-UHFFFAOYSA-N 1 2 444.561 3.023 1 0 IGAFLO CCCc1nc(-c2ccccc2)oc1C(=O)N[C@H](C)C[NH+]1CCN(c2ncccn2)CC1 ZINC000045392138 563134162 /nfs/dbraw/zinc/13/41/62/563134162.db2.gz YPQGHFUUPYKNGV-GOSISDBHSA-N 1 2 434.544 3.025 1 0 IGAFLO COc1cccc(CC(=O)Nc2cc(Br)ccc2OCC[NH+]2CCOCC2)c1 ZINC000058540878 563144214 /nfs/dbraw/zinc/14/42/14/563144214.db2.gz XOOXVVBPLQFXPZ-UHFFFAOYSA-N 1 2 449.345 3.350 1 0 IGAFLO O=C(Nc1ccc(F)nc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1 ZINC000058575367 563144740 /nfs/dbraw/zinc/14/47/40/563144740.db2.gz KXJSNGUMWGPTMJ-KRWDZBQOSA-N 1 2 447.478 3.215 1 0 IGAFLO O=c1[nH]c2cc(-c3ccco3)[nH]c2c(=O)n1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000072112003 563163426 /nfs/dbraw/zinc/16/34/26/563163426.db2.gz PMHFWJIDPYJKAF-UHFFFAOYSA-N 1 2 439.903 3.166 1 0 IGAFLO COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cn2)ccc1-n1c[nH+]c(C)c1 ZINC000073198294 563169981 /nfs/dbraw/zinc/16/99/81/563169981.db2.gz BWRYOPQHNVLWIK-FBGPZHRUSA-N 1 2 449.486 3.392 1 0 IGAFLO C[C@@H](Nc1ncnc2cc3oc(=O)n(CCC[NH+]4CCOCC4)c3cc21)c1ccccc1 ZINC000084726104 563178208 /nfs/dbraw/zinc/17/82/08/563178208.db2.gz MYTTUHJKUWGZNX-QGZVFWFLSA-N 1 2 433.512 3.433 1 0 IGAFLO CSCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095599184 563192423 /nfs/dbraw/zinc/19/24/23/563192423.db2.gz PNWCKQBWACVCQN-SFHVURJKSA-N 1 2 429.594 3.202 3 0 IGAFLO CNc1[nH+]ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc21 ZINC000096283391 563197171 /nfs/dbraw/zinc/19/71/71/563197171.db2.gz FMDTZKACBQCRLG-UHFFFAOYSA-N 1 2 446.555 3.189 1 0 IGAFLO COC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccccc2)[C@H](O)[C@@H]1O ZINC000013528445 562991856 /nfs/dbraw/zinc/99/18/56/562991856.db2.gz BOICILQLTBEVHZ-RPLOAYLJSA-N 1 2 432.480 3.108 1 0 IGAFLO O=C1NCCN1CC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376998 563031201 /nfs/dbraw/zinc/03/12/01/563031201.db2.gz MYVPKBWFYFYMBK-JTHBVZDNSA-N 1 2 426.511 3.184 1 0 IGAFLO Cc1ccc(O)cc1Nc1cc(NCC[NH+]2CCOCC2)nc(-n2cnc3ccccc32)n1 ZINC000028604179 563059652 /nfs/dbraw/zinc/05/96/52/563059652.db2.gz LEJLOLDFFUBEFB-UHFFFAOYSA-N 1 2 445.527 3.317 1 0 IGAFLO O=C(NC[NH+]1CCC(c2cccc[n+]2[O-])CC1)c1ccc(OC(F)(F)F)c(Cl)c1 ZINC000028604405 563059773 /nfs/dbraw/zinc/05/97/73/563059773.db2.gz LVEQBMOMLJYAIK-UHFFFAOYSA-N 1 2 429.826 3.439 1 0 IGAFLO Cc1csc2c1ncnc2N[C@@H](C)C[NH+]1CCN(S(=O)(=O)c2cccc(C)c2)CC1 ZINC000029126985 563074770 /nfs/dbraw/zinc/07/47/70/563074770.db2.gz VIUTTWGGNDLTID-KRWDZBQOSA-N 1 2 445.614 3.115 1 0 IGAFLO C[C@@H]1[NH+]=C(c2cccc(S(C)(=O)=O)c2)N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 ZINC000038449938 563097730 /nfs/dbraw/zinc/09/77/30/563097730.db2.gz HBSAUESUTTXZJO-FPTDNZKUSA-N 1 2 427.476 3.445 1 0 IGAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)[C@H]3Sc4ccccc4[C@H]3N=C2C)CC1 ZINC000040943726 563113641 /nfs/dbraw/zinc/11/36/41/563113641.db2.gz YTUVCBHWXNZHCJ-PKTZIBPZSA-N 1 2 436.581 3.293 1 0 IGAFLO C[C@@H]1CC[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)[nH+]c(N)n1 ZINC000071329099 563162286 /nfs/dbraw/zinc/16/22/86/563162286.db2.gz JOAWBRMGMMCJGS-ZBFHGGJFSA-N 1 2 448.575 3.238 1 0 IGAFLO O=C1NCc2[nH]c3c(ccc4cnc(-c5cccc(OCC[NH+]6CCOCC6)c5)cc34)c21 ZINC000072140834 563164532 /nfs/dbraw/zinc/16/45/32/563164532.db2.gz TUZYUHMHEXTLNB-UHFFFAOYSA-N 1 2 428.492 3.338 1 0 IGAFLO O=C(c1nn2ccccc2c1Br)N1CC[NH+](CCc2ccc(F)cc2F)CC1 ZINC000073297124 563172154 /nfs/dbraw/zinc/17/21/54/563172154.db2.gz CELPFHKOYOVBDS-UHFFFAOYSA-N 1 2 449.299 3.376 1 0 IGAFLO O=C1C[C@H](c2ccccc2Br)C(=O)N1C[NH+]1CCN(c2ccccc2)CC1 ZINC000084742164 563179212 /nfs/dbraw/zinc/17/92/12/563179212.db2.gz DMXUXIFFEYWPRO-GOSISDBHSA-N 1 2 428.330 3.071 1 0 IGAFLO CCCS(=O)(=O)N1CC[NH+](C2(CNC(=O)c3ccc(Cl)cc3)CCCCC2)CC1 ZINC000095581900 563187769 /nfs/dbraw/zinc/18/77/69/563187769.db2.gz MQHMTCNEJOYTMM-UHFFFAOYSA-N 1 2 442.025 3.130 1 0 IGAFLO O=C(c1ccc(OCCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)C2)cc1)C1CC1 ZINC000013859885 563012474 /nfs/dbraw/zinc/01/24/74/563012474.db2.gz NMOWFTXQHLZDDV-FQEVSTJZSA-N 1 2 446.544 3.240 1 0 IGAFLO O=C(c1ccc(OCCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)C2)cc1)C1CC1 ZINC000013859885 563012476 /nfs/dbraw/zinc/01/24/76/563012476.db2.gz NMOWFTXQHLZDDV-FQEVSTJZSA-N 1 2 446.544 3.240 1 0 IGAFLO COc1ccc(COC[C@H](Cn2cc[nH+]c2)OCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000029343063 563078542 /nfs/dbraw/zinc/07/85/42/563078542.db2.gz ZQZRGZFOACUHDJ-NRFANRHFSA-N 1 2 430.526 3.097 1 0 IGAFLO Cc1ccc(CN2C(=O)[C@H](C)Nc3[nH+]cnc(N4CCN(c5ccccc5)CC4)c32)cc1 ZINC000036382419 563093948 /nfs/dbraw/zinc/09/39/48/563093948.db2.gz ULQZHSAABXMSBF-IBGZPJMESA-N 1 2 428.540 3.459 3 0 IGAFLO C[C@H](Nc1ncnc2cc3oc(=O)n(CCC[NH+]4CCOCC4)c3cc21)c1ccccc1 ZINC000084726108 563178198 /nfs/dbraw/zinc/17/81/98/563178198.db2.gz MYTTUHJKUWGZNX-KRWDZBQOSA-N 1 2 433.512 3.433 1 0 IGAFLO O=C(Nc1ccccc1)c1cccc(C[NH+]2CCN(C(=O)n3nnc4ccccc43)CC2)c1 ZINC000095577281 563186289 /nfs/dbraw/zinc/18/62/89/563186289.db2.gz DCVLGQNYMNDDTI-UHFFFAOYSA-N 1 2 440.507 3.470 1 0 IGAFLO CC(C)c1[nH+]ccn1-c1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1 ZINC000096928710 563198408 /nfs/dbraw/zinc/19/84/08/563198408.db2.gz CPIWMCKHHWEDQT-UHFFFAOYSA-N 1 2 434.544 3.346 1 0 IGAFLO COc1nc2ccccc2cc1CN(Cc1ccc(C)cc1)C[C@@H](O)C[NH+]1CCOCC1 ZINC000096939084 563199977 /nfs/dbraw/zinc/19/99/77/563199977.db2.gz ZXOFLVYXBOZRGG-DEOSSOPVSA-N 1 2 435.568 3.247 1 0 IGAFLO