smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1ccccc1N1CCOCC1 ZINC000003540902 132265986 /nfs/dbraw/zinc/26/59/86/132265986.db2.gz CGDKRBNIDPGFIJ-UHFFFAOYSA-N 1 2 448.361 3.365 50 0 IGAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1ccccc1N1CCOCC1 ZINC000003540902 132265988 /nfs/dbraw/zinc/26/59/88/132265988.db2.gz CGDKRBNIDPGFIJ-UHFFFAOYSA-N 1 2 448.361 3.365 50 0 IGAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[N@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009206068 132308521 /nfs/dbraw/zinc/30/85/21/132308521.db2.gz FGUBXXQUMYNOQW-HXUWFJFHSA-N 1 2 433.556 3.227 50 0 IGAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[N@@H+](C)Cc1cnn(Cc2ccccc2)c1 ZINC000009206068 132308522 /nfs/dbraw/zinc/30/85/22/132308522.db2.gz FGUBXXQUMYNOQW-HXUWFJFHSA-N 1 2 433.556 3.227 50 0 IGAALO CCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009435542 132317564 /nfs/dbraw/zinc/31/75/64/132317564.db2.gz LXXIQCJTFKMNPM-UHFFFAOYSA-N 1 2 443.544 3.054 50 0 IGAALO Cc1cc(C)nc(N2CCN(c3[nH+]cnc4c3cnn4Cc3ccccc3Cl)CC2)n1 ZINC000009435747 132317654 /nfs/dbraw/zinc/31/76/54/132317654.db2.gz MJVGYGWSSFYOLE-UHFFFAOYSA-N 1 2 434.935 3.261 50 0 IGAALO Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009686188 132325848 /nfs/dbraw/zinc/32/58/48/132325848.db2.gz IPGCADBZXLUWKK-UHFFFAOYSA-N 1 2 439.519 3.111 50 0 IGAALO COc1cccc(N2CCN(C(=O)C[N@H+]3Cc4cc(Cl)ccc4O[C@@H](C)C3)CC2)c1 ZINC000011790971 132340007 /nfs/dbraw/zinc/34/00/07/132340007.db2.gz MGFLHXKKBHUDOX-KRWDZBQOSA-N 1 2 429.948 3.280 50 0 IGAALO COc1cccc(N2CCN(C(=O)C[N@@H+]3Cc4cc(Cl)ccc4O[C@@H](C)C3)CC2)c1 ZINC000011790971 132340008 /nfs/dbraw/zinc/34/00/08/132340008.db2.gz MGFLHXKKBHUDOX-KRWDZBQOSA-N 1 2 429.948 3.280 50 0 IGAALO C=Cc1ccc(C(=O)N2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc1 ZINC000020998133 519306717 /nfs/dbraw/zinc/30/67/17/519306717.db2.gz UKFTWJAKXJBXAT-HSZRJFAPSA-N 1 2 433.552 3.481 50 0 IGAALO CC1(C)CCc2c(cc(OCC(=O)N3CCc4[nH]c[nH+]c4C3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000012296587 520412472 /nfs/dbraw/zinc/41/24/72/520412472.db2.gz NXNCGHCUVLMWNS-UHFFFAOYSA-N 1 2 449.507 3.072 50 0 IGAALO CC1(C)CCc2c(cc(OCC(=O)N3CCc4[nH+]c[nH]c4C3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000012296587 520412485 /nfs/dbraw/zinc/41/24/85/520412485.db2.gz NXNCGHCUVLMWNS-UHFFFAOYSA-N 1 2 449.507 3.072 50 0 IGAALO CCOc1cc(C[N@H+](CC(=O)Nc2sccc2C(N)=O)C2CC2)ccc1OC(F)F ZINC000021585072 520698042 /nfs/dbraw/zinc/69/80/42/520698042.db2.gz HNJVWDDNPPAVSI-UHFFFAOYSA-N 1 2 439.484 3.450 50 0 IGAALO CCOc1cc(C[N@@H+](CC(=O)Nc2sccc2C(N)=O)C2CC2)ccc1OC(F)F ZINC000021585072 520698052 /nfs/dbraw/zinc/69/80/52/520698052.db2.gz HNJVWDDNPPAVSI-UHFFFAOYSA-N 1 2 439.484 3.450 50 0 IGAALO CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C[N@H+](C)C[C@H]1COCCO1 ZINC000012455578 521579086 /nfs/dbraw/zinc/57/90/86/521579086.db2.gz IEDSFXOVGQVXCH-KRWDZBQOSA-N 1 2 442.541 3.020 50 0 IGAALO CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C[N@@H+](C)C[C@H]1COCCO1 ZINC000012455578 521579090 /nfs/dbraw/zinc/57/90/90/521579090.db2.gz IEDSFXOVGQVXCH-KRWDZBQOSA-N 1 2 442.541 3.020 50 0 IGAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N(CC)C1=O ZINC000036029123 521894590 /nfs/dbraw/zinc/89/45/90/521894590.db2.gz PORXJHIISXLOOX-GUYCJALGSA-N 1 2 448.416 3.341 50 0 IGAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)c3ccccc3Cl)CC2)N(C[C@@H]2CCCO2)C1=O ZINC000036029622 521895833 /nfs/dbraw/zinc/89/58/33/521895833.db2.gz MBBPRXKCOICGRG-ZWOKBUDYSA-N 1 2 433.980 3.298 50 0 IGAALO COc1cc(C)c(C[NH+]2CCN([C@H](C)C(=O)N[C@@H](C)c3ccccc3)CC2)cc1OC ZINC000022790213 522190302 /nfs/dbraw/zinc/19/03/02/522190302.db2.gz KRNUVNYNJNAJSU-VQTJNVASSA-N 1 2 425.573 3.396 50 0 IGAALO COc1cc(C)c(CN2CC[NH+]([C@H](C)C(=O)N[C@@H](C)c3ccccc3)CC2)cc1OC ZINC000022790213 522190314 /nfs/dbraw/zinc/19/03/14/522190314.db2.gz KRNUVNYNJNAJSU-VQTJNVASSA-N 1 2 425.573 3.396 50 0 IGAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(CCCOC)C1=O ZINC000036027994 522403560 /nfs/dbraw/zinc/40/35/60/522403560.db2.gz WVIRTKPYEVUHGE-UYAOXDASSA-N 1 2 432.634 3.367 50 0 IGAALO COC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)N(C2CC2)C(=O)N[C@H]1c1ccccc1 ZINC000012645697 522890876 /nfs/dbraw/zinc/89/08/76/522890876.db2.gz RQXPNVKCSWAVQS-DEOSSOPVSA-N 1 2 446.551 3.165 50 0 IGAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3N3C(=O)C=CC3=O)c2cc1OC ZINC000012419763 523061482 /nfs/dbraw/zinc/06/14/82/523061482.db2.gz HPETVQQOUDCJHY-UHFFFAOYSA-N 1 2 434.448 3.289 50 0 IGAALO CC[C@H](C)N1C(=O)[C@@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000036024496 523946963 /nfs/dbraw/zinc/94/69/63/523946963.db2.gz AMABISFSHGJPDI-MAUKXSAKSA-N 1 2 427.998 3.076 50 0 IGAALO COc1ccc(CN2CC[NH+](CC(=O)N(Cc3ccccc3F)C3CC3)CC2)cc1F ZINC000022787970 524031773 /nfs/dbraw/zinc/03/17/73/524031773.db2.gz PRRVHXVRHAXCEH-UHFFFAOYSA-N 1 2 429.511 3.282 50 0 IGAALO COc1ccc(C[NH+]2CCN(CC(=O)N(Cc3ccccc3F)C3CC3)CC2)cc1F ZINC000022787970 524031777 /nfs/dbraw/zinc/03/17/77/524031777.db2.gz PRRVHXVRHAXCEH-UHFFFAOYSA-N 1 2 429.511 3.282 50 0 IGAALO Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCCC3)CC2)c1 ZINC000021865791 524153562 /nfs/dbraw/zinc/15/35/62/524153562.db2.gz GFSSGKBGAMNREK-RUZDIDTESA-N 1 2 434.584 3.223 50 0 IGAALO Cc1cccc(C(=O)NCCC(=O)N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c1 ZINC000012770206 524191116 /nfs/dbraw/zinc/19/11/16/524191116.db2.gz PQWMDKGRXZDYFI-UHFFFAOYSA-N 1 2 433.474 3.478 50 0 IGAALO Cc1ccc(CN2C(=O)COc3ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc32)cc1 ZINC000035377506 524429193 /nfs/dbraw/zinc/42/91/93/524429193.db2.gz FYEQDQOUPJZFDP-UHFFFAOYSA-N 1 2 442.519 3.278 50 0 IGAALO COc1ccccc1CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012711489 524465645 /nfs/dbraw/zinc/46/56/45/524465645.db2.gz QDRWKFPDANTWEN-XMMPIXPASA-N 1 2 443.547 3.369 50 0 IGAALO COc1ccccc1CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012711489 524465649 /nfs/dbraw/zinc/46/56/49/524465649.db2.gz QDRWKFPDANTWEN-XMMPIXPASA-N 1 2 443.547 3.369 50 0 IGAALO COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CCCOc3cc(C)cc(C)c3)CC2)c1 ZINC000012934687 524875973 /nfs/dbraw/zinc/87/59/73/524875973.db2.gz MLUVZOAWFLADOR-UHFFFAOYSA-N 1 2 448.585 3.096 50 0 IGAALO C[C@H](NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)OCCO2 ZINC000012551321 524952713 /nfs/dbraw/zinc/95/27/13/524952713.db2.gz WSDFDEZRYMLRSY-INIZCTEOSA-N 1 2 449.473 3.476 50 0 IGAALO Cc1cc(N2CCN(C(=O)Cc3cc(Cl)c4c(c3)OCCO4)CC2)nc(C(C)C)[nH+]1 ZINC000024618758 525076322 /nfs/dbraw/zinc/07/63/22/525076322.db2.gz MKHNOUDWKIOPIN-UHFFFAOYSA-N 1 2 430.936 3.224 50 0 IGAALO Cc1ccc(Nc2nc(NCc3ccc4c(c3)OCO4)[nH+]c(N3CCOCC3)n2)cc1C ZINC000012235198 525326614 /nfs/dbraw/zinc/32/66/14/525326614.db2.gz VVOXBQJWWSNOPI-UHFFFAOYSA-N 1 2 434.500 3.409 50 0 IGAALO Cc1ccc(-c2nc(CSc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cn3)co2)cc1 ZINC000012822025 525816359 /nfs/dbraw/zinc/81/63/59/525816359.db2.gz SRVWEBNIRLPEJC-UHFFFAOYSA-N 1 2 444.582 3.273 50 0 IGAALO COc1cccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)c1 ZINC000012468873 526156054 /nfs/dbraw/zinc/15/60/54/526156054.db2.gz RDROGROCJPUCCH-LJQANCHMSA-N 1 2 433.430 3.168 50 0 IGAALO Cc1csc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)n1 ZINC000012594113 526339928 /nfs/dbraw/zinc/33/99/28/526339928.db2.gz PWNNLCYMENITFW-QFIPXVFZSA-N 1 2 448.592 3.468 50 0 IGAALO Cc1csc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)n1 ZINC000012594113 526339934 /nfs/dbraw/zinc/33/99/34/526339934.db2.gz PWNNLCYMENITFW-QFIPXVFZSA-N 1 2 448.592 3.468 50 0 IGAALO O=C(CC[C@H]1CCCN(C(=O)Cc2cccc(F)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012439483 526568832 /nfs/dbraw/zinc/56/88/32/526568832.db2.gz MNIAFHSDNFBXJV-HXUWFJFHSA-N 1 2 438.547 3.131 50 0 IGAALO O=C(NCc1ccc(C[NH+]2CCOCC2)o1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O ZINC000020531110 526657473 /nfs/dbraw/zinc/65/74/73/526657473.db2.gz TVJQXZPGAVVWEP-XMMPIXPASA-N 1 2 445.519 3.125 50 0 IGAALO O=C(CCc1ncc(-c2ccccc2)o1)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000012854825 526658682 /nfs/dbraw/zinc/65/86/82/526658682.db2.gz BQXDYMLHJUHTRN-UHFFFAOYSA-N 1 2 432.524 3.494 50 0 IGAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000022915886 526774407 /nfs/dbraw/zinc/77/44/07/526774407.db2.gz KRISBMGWDXPMSF-UHFFFAOYSA-N 1 2 435.446 3.276 50 0 IGAALO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(N2CCOCC2)cc1 ZINC000057291791 526781753 /nfs/dbraw/zinc/78/17/53/526781753.db2.gz XJTJBMFKGAAAJK-UHFFFAOYSA-N 1 2 448.489 3.303 50 0 IGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2)NCc1cccs1 ZINC000021810308 527057124 /nfs/dbraw/zinc/05/71/24/527057124.db2.gz WVCCULKDMOTKNZ-UHFFFAOYSA-N 1 2 426.567 3.211 50 0 IGAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2)NCc1cccs1 ZINC000021810308 527057132 /nfs/dbraw/zinc/05/71/32/527057132.db2.gz WVCCULKDMOTKNZ-UHFFFAOYSA-N 1 2 426.567 3.211 50 0 IGAALO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000012533567 527156525 /nfs/dbraw/zinc/15/65/25/527156525.db2.gz OVLGFKCLAGXPPK-UHFFFAOYSA-N 1 2 439.519 3.047 50 0 IGAALO O=S(=O)(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(Cl)cc1C(F)(F)F ZINC000012935460 527229701 /nfs/dbraw/zinc/22/97/01/527229701.db2.gz PLUWPZQYLMJSPC-UHFFFAOYSA-N 1 2 435.855 3.069 50 0 IGAALO O=C(Cc1ccccc1)NCc1nnc2n1CC[N@@H+](C/C(Cl)=C/c1ccccc1)CC2 ZINC000020992067 527282437 /nfs/dbraw/zinc/28/24/37/527282437.db2.gz GDIATVBUWAGYAO-QNGOZBTKSA-N 1 2 435.959 3.275 50 0 IGAALO O=C(Cc1ccccc1)NCc1nnc2n1CC[N@H+](C/C(Cl)=C/c1ccccc1)CC2 ZINC000020992067 527282444 /nfs/dbraw/zinc/28/24/44/527282444.db2.gz GDIATVBUWAGYAO-QNGOZBTKSA-N 1 2 435.959 3.275 50 0 IGAALO CCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000002268350 536031513 /nfs/dbraw/zinc/03/15/13/536031513.db2.gz BIXOXVLWRDXCTB-UHFFFAOYSA-N 1 2 428.552 3.365 50 0 IGAALO CC(C)c1nnc(NC(=O)CCC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1 ZINC000013759328 556301525 /nfs/dbraw/zinc/30/15/25/556301525.db2.gz PXJLZQUJKVMSBE-UHFFFAOYSA-N 1 2 435.981 3.378 50 0 IGAALO CN(Cc1cccc(Cl)c1)C(=O)C[NH+]1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000032759640 556319840 /nfs/dbraw/zinc/31/98/40/556319840.db2.gz LVHNNVFPFFTUGC-UHFFFAOYSA-N 1 2 449.382 3.208 50 0 IGAALO C[NH+](C)C1(CNC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)CCCCC1 ZINC000032779802 556345147 /nfs/dbraw/zinc/34/51/47/556345147.db2.gz JSWIHXDMKOTCQN-UHFFFAOYSA-N 1 2 435.615 3.472 50 0 IGAALO CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CC2=CSC3=[NH+]CCN23)C1 ZINC000011843919 556367118 /nfs/dbraw/zinc/36/71/18/556367118.db2.gz NPMDHNZDERDXGG-JOCHJYFZSA-N 1 2 449.523 3.329 50 0 IGAALO Cc1sc2ncnc(N[C@@H](C)C(=O)NCc3ccccc3C[NH+]3CCOCC3)c2c1C ZINC000014115365 556370514 /nfs/dbraw/zinc/37/05/14/556370514.db2.gz IXOFMFKMGNMBOF-INIZCTEOSA-N 1 2 439.585 3.257 50 0 IGAALO Cc1cc(C(=O)NCc2ccc[nH+]c2N2CCOCC2)cc(C)c1OCc1cccnc1 ZINC000032637916 556412035 /nfs/dbraw/zinc/41/20/35/556412035.db2.gz PQGRNAQKTHAUMP-UHFFFAOYSA-N 1 2 432.524 3.439 50 0 IGAALO O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014316006 556412923 /nfs/dbraw/zinc/41/29/23/556412923.db2.gz VKZBSBMPBNYQRO-UHFFFAOYSA-N 1 2 446.551 3.324 50 0 IGAALO O=C(CSc1nnc(C[NH+]2CCCC2)o1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 ZINC000032671760 556414177 /nfs/dbraw/zinc/41/41/77/556414177.db2.gz LPEVVXOVKRRKII-OAHLLOKOSA-N 1 2 427.486 3.321 50 0 IGAALO Cc1nc(-c2ccc(Br)cc2Cl)nn1C[NH+]1CCN(c2ncccn2)CC1 ZINC000072272272 556444320 /nfs/dbraw/zinc/44/43/20/556444320.db2.gz RCQMUSJBIHUWPH-UHFFFAOYSA-N 1 2 448.756 3.239 50 0 IGAALO CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ccc(F)cc4)CC3)C2)nc[nH+]1 ZINC000065245071 556451744 /nfs/dbraw/zinc/45/17/44/556451744.db2.gz XAGBULAUUPJPNO-IBGZPJMESA-N 1 2 440.567 3.393 50 0 IGAALO CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ccc(F)cc4)CC3)C2)[nH+]cn1 ZINC000065245071 556451747 /nfs/dbraw/zinc/45/17/47/556451747.db2.gz XAGBULAUUPJPNO-IBGZPJMESA-N 1 2 440.567 3.393 50 0 IGAALO CC(=O)c1ccc(N2CC[NH+](CCC(=O)Nc3ccnn3C3CCCC3)CC2)c(F)c1 ZINC000028891069 556463128 /nfs/dbraw/zinc/46/31/28/556463128.db2.gz WWMPYRGNJCGZSG-UHFFFAOYSA-N 1 2 427.524 3.491 50 0 IGAALO O=C(c1ccco1)N1CCC2(C[C@H]2C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)CC1 ZINC000014978400 556469547 /nfs/dbraw/zinc/46/95/47/556469547.db2.gz SCEVFPJPAPUHBZ-FQEVSTJZSA-N 1 2 425.504 3.005 50 0 IGAALO COc1cccc(CNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)c1 ZINC000014979308 556470239 /nfs/dbraw/zinc/47/02/39/556470239.db2.gz UQTPQKYLFGDFHY-RUZDIDTESA-N 1 2 443.547 3.369 50 0 IGAALO COc1cccc(CNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)c1 ZINC000014979308 556470240 /nfs/dbraw/zinc/47/02/40/556470240.db2.gz UQTPQKYLFGDFHY-RUZDIDTESA-N 1 2 443.547 3.369 50 0 IGAALO O=C(NCc1cccnc1-n1cc[nH+]c1)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000029914165 556486570 /nfs/dbraw/zinc/48/65/70/556486570.db2.gz XCDFGJBHRLTISD-UHFFFAOYSA-N 1 2 428.496 3.024 50 0 IGAALO CC[C@H](C(=O)NCc1cc[nH+]c(N2CCCC2)c1)n1nnc(-c2ccc(Cl)cc2)n1 ZINC000030012655 556489302 /nfs/dbraw/zinc/48/93/02/556489302.db2.gz RSACQTXFPNPICF-GOSISDBHSA-N 1 2 425.924 3.256 50 0 IGAALO O=C(C[N@@H+]1CCCC[C@H]1C(=O)Nc1ccc2c(c1)CCO2)NCCc1ccc(Cl)cc1 ZINC000072293982 556506189 /nfs/dbraw/zinc/50/61/89/556506189.db2.gz VFCXSJXJMRTDJW-NRFANRHFSA-N 1 2 441.959 3.427 50 0 IGAALO O=C(C[N@H+]1CCCC[C@H]1C(=O)Nc1ccc2c(c1)CCO2)NCCc1ccc(Cl)cc1 ZINC000072293982 556506194 /nfs/dbraw/zinc/50/61/94/556506194.db2.gz VFCXSJXJMRTDJW-NRFANRHFSA-N 1 2 441.959 3.427 50 0 IGAALO COc1cc(Br)c(OC)c(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000032898829 556516881 /nfs/dbraw/zinc/51/68/81/556516881.db2.gz BEFPCSGOLHAKRP-UHFFFAOYSA-N 1 2 425.348 3.486 50 0 IGAALO COc1ccc(CSC2=[NH+][C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1 ZINC000013682338 556557448 /nfs/dbraw/zinc/55/74/48/556557448.db2.gz GEJPKWWXIJBDTE-UXHICEINSA-N 1 2 434.558 3.147 50 0 IGAALO COCC[N@@H+](Cc1nc2ccccc2c(=O)[nH]1)C[C@@H](O)CO[C@H](C)c1ccc(Cl)cc1 ZINC000034853995 556583889 /nfs/dbraw/zinc/58/38/89/556583889.db2.gz GAFSYCXVCTUGMI-VQIMIIECSA-N 1 2 445.947 3.164 50 0 IGAALO 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JJJPLXIYLRWERY-NRFANRHFSA-N 1 2 441.959 3.298 50 0 IGAALO Cc1ccsc1C(=O)N1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000019637027 556835800 /nfs/dbraw/zinc/83/58/00/556835800.db2.gz WNGSEFHETPFOIV-LJQANCHMSA-N 1 2 427.570 3.208 50 0 IGAALO CCOC(=O)C[C@H](NC(=O)N1CCN(c2[nH+]c3ccccc3n2C)CC1)c1ccccc1 ZINC000033106523 556859068 /nfs/dbraw/zinc/85/90/68/556859068.db2.gz QSAGUSXABBBGBX-FQEVSTJZSA-N 1 2 435.528 3.099 50 0 IGAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)c1ccc(F)cc1 ZINC000019789637 556914535 /nfs/dbraw/zinc/91/45/35/556914535.db2.gz KXFPKVNJAHUQOG-UHFFFAOYSA-N 1 2 445.494 3.075 50 0 aggregator IGAALO CCOc1cc(C[NH+]2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)ccc1OC ZINC000019889642 556938909 /nfs/dbraw/zinc/93/89/09/556938909.db2.gz GINPDTDNPNRNSC-UHFFFAOYSA-N 1 2 430.545 3.438 50 0 IGAALO CCOc1cc(CN2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)ccc1OC ZINC000019889642 556938912 /nfs/dbraw/zinc/93/89/12/556938912.db2.gz GINPDTDNPNRNSC-UHFFFAOYSA-N 1 2 430.545 3.438 50 0 IGAALO CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(N)n2)CC[N@@H+](C)C4)cc1 ZINC000020290054 557005709 /nfs/dbraw/zinc/00/57/09/557005709.db2.gz XKXMZZHFIKQZLL-UHFFFAOYSA-N 1 2 427.555 3.195 50 0 IGAALO CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(N)n2)CC[N@H+](C)C4)cc1 ZINC000020290054 557005711 /nfs/dbraw/zinc/00/57/11/557005711.db2.gz XKXMZZHFIKQZLL-UHFFFAOYSA-N 1 2 427.555 3.195 50 0 IGAALO C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020311844 557007400 /nfs/dbraw/zinc/00/74/00/557007400.db2.gz WKFIKLZPYDTLDV-OAHLLOKOSA-N 1 2 447.329 3.290 50 0 IGAALO Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023135493 557018659 /nfs/dbraw/zinc/01/86/59/557018659.db2.gz WRJYYZHKEBCLEJ-UHFFFAOYSA-N 1 2 435.499 3.061 50 0 IGAALO CCCc1nnc(NC(=O)CCC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1 ZINC000017208464 557038837 /nfs/dbraw/zinc/03/88/37/557038837.db2.gz IPMXXKJLDYEKML-UHFFFAOYSA-N 1 2 435.981 3.207 50 0 IGAALO Cc1ccc(-c2cc(NC(=O)CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)on2)cc1 ZINC000022780115 557042754 /nfs/dbraw/zinc/04/27/54/557042754.db2.gz OVGIAUMGHBQYEQ-UHFFFAOYSA-N 1 2 434.496 3.135 50 0 IGAALO C[C@@H](NC(=O)C[NH+]1CCN(CC(=O)Nc2cccc(F)c2)CC1)c1cccc2ccccc21 ZINC000022919395 557046294 /nfs/dbraw/zinc/04/62/94/557046294.db2.gz OHWWJQPLEAGNIO-LJQANCHMSA-N 1 2 448.542 3.412 50 0 IGAALO C[C@@H]1CCC[C@@H](C)C12NC(=O)N(CN1CC[NH+](CCOc3ccccc3Cl)CC1)C2=O ZINC000022929671 557049362 /nfs/dbraw/zinc/04/93/62/557049362.db2.gz YHBDYULOANMIMG-QZTJIDSGSA-N 1 2 448.995 3.041 50 0 IGAALO CC(C)C[C@H](C(=O)Nc1cccc(C[NH+]2CCOCC2)c1)N1C(=O)c2ccccc2C1=O ZINC000048312311 557066901 /nfs/dbraw/zinc/06/69/01/557066901.db2.gz TXJLNSKQKNXMNB-JOCHJYFZSA-N 1 2 435.524 3.168 50 0 IGAALO O=c1c2ccccc2nc(SCCOc2ccccc2F)n1CCC[NH+]1CCOCC1 ZINC000023137937 557067111 /nfs/dbraw/zinc/06/71/11/557067111.db2.gz AGFCBMNVDRFVTI-UHFFFAOYSA-N 1 2 443.544 3.429 50 0 IGAALO CCOC(=O)c1c(C)c2ccccc2nc1C[N@@H+]1CCCN(C(=O)c2ccccn2)CC1 ZINC000048313571 557067657 /nfs/dbraw/zinc/06/76/57/557067657.db2.gz 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Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1C ZINC000033312926 557097559 /nfs/dbraw/zinc/09/75/59/557097559.db2.gz OVPTYZXSAISEER-DEOSSOPVSA-N 1 2 442.563 3.388 50 0 IGAALO O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(Cl)cc1 ZINC000033312924 557097651 /nfs/dbraw/zinc/09/76/51/557097651.db2.gz UKMKZOQMVGHQQQ-QFIPXVFZSA-N 1 2 448.954 3.425 50 0 IGAALO Cc1cc(C)cc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000033312933 557097911 /nfs/dbraw/zinc/09/79/11/557097911.db2.gz PUQDJAOBFOETGB-XMMPIXPASA-N 1 2 442.563 3.388 50 0 IGAALO Cc1nc(N2CCOCC2)cc(Nc2ccc(NS(=O)(=O)c3cccs3)cc2)[nH+]1 ZINC000033326865 557108782 /nfs/dbraw/zinc/10/87/82/557108782.db2.gz JEXSPNFRSSZMMH-UHFFFAOYSA-N 1 2 431.543 3.228 50 0 IGAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(OC(F)F)c(OC)c3)CC2)cc1 ZINC000023763187 557114958 /nfs/dbraw/zinc/11/49/58/557114958.db2.gz UJRNCJRRODDDSH-UHFFFAOYSA-N 1 2 436.455 3.142 50 0 IGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(C)ccc2C)C1 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/nfs/dbraw/zinc/56/07/84/556560784.db2.gz VGHMZGPJCDXRIM-FQEVSTJZSA-N 1 2 436.394 3.495 50 0 IGAALO C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000016045749 556579502 /nfs/dbraw/zinc/57/95/02/556579502.db2.gz KVEWUOFMPSNFMR-INIZCTEOSA-N 1 2 444.582 3.212 50 0 IGAALO Cc1cc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000016103198 556582983 /nfs/dbraw/zinc/58/29/83/556582983.db2.gz OSQCQEUNKKWUDE-UHFFFAOYSA-N 1 2 433.350 3.399 50 0 IGAALO COc1ccc([C@@H](NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c2[nH+]ccn2C)cc1 ZINC000016472824 556609921 /nfs/dbraw/zinc/60/99/21/556609921.db2.gz GMVVHNTYKTUMCH-JOCHJYFZSA-N 1 2 439.512 3.293 50 0 IGAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(O)c1)N(CCC[NH+]1CCOCC1)C3=O ZINC000016741879 556635689 /nfs/dbraw/zinc/63/56/89/556635689.db2.gz ZBVBHNIYLWDEBI-HSZRJFAPSA-N 1 2 448.519 3.383 50 0 IGAALO COc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)c1 ZINC000018250523 556688493 /nfs/dbraw/zinc/68/84/93/556688493.db2.gz 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C[C@H](C(=O)NCc1ccccc1Cl)[NH+]1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000022933555 557051365 /nfs/dbraw/zinc/05/13/65/557051365.db2.gz DMDXFSAULHLPTK-MRXNPFEDSA-N 1 2 449.382 3.254 50 0 IGAALO C[C@H]1CN(c2ccc(CNC(=O)CCc3nnc(-c4ccsc4)o3)c[nH+]2)C[C@H](C)O1 ZINC000048275952 557056417 /nfs/dbraw/zinc/05/64/17/557056417.db2.gz WOOVXHNLCRZVSF-GJZGRUSLSA-N 1 2 427.530 3.056 50 0 IGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCC[C@H](C)C2)cn3C2CC2)CC1 ZINC000051364364 557059327 /nfs/dbraw/zinc/05/93/27/557059327.db2.gz IUSMXVJPBWPOFA-KRWDZBQOSA-N 1 2 440.563 3.490 50 0 IGAALO O=C([C@H]1CCC(=O)N(CCc2ccccc2)C1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000023338996 557085510 /nfs/dbraw/zinc/08/55/10/557085510.db2.gz QXDFCANJMZWUOY-FRHHVXPKSA-N 1 2 431.580 3.325 50 0 IGAALO O=C(c1cn(-c2cc(N3CCSCC3)[nH+]cn2)cn1)N1CCC(Cc2ccccc2)CC1 ZINC000049411306 557106080 /nfs/dbraw/zinc/10/60/80/557106080.db2.gz FOFUPAWRAJYMIX-UHFFFAOYSA-N 1 2 448.596 3.310 50 0 IGAALO COc1cc2cc(C(=O)Nc3cccc(OCC[NH+]4CCOCC4)c3)n(C)c2cc1OC 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556561379 /nfs/dbraw/zinc/56/13/79/556561379.db2.gz CXPDPCWFLUODEZ-GOSISDBHSA-N 1 2 435.540 3.277 50 0 IGAALO CCCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034788169 556582429 /nfs/dbraw/zinc/58/24/29/556582429.db2.gz BDPFVRNLVGCKRG-HSZRJFAPSA-N 1 2 429.561 3.306 50 0 IGAALO CCCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034788169 556582431 /nfs/dbraw/zinc/58/24/31/556582431.db2.gz BDPFVRNLVGCKRG-HSZRJFAPSA-N 1 2 429.561 3.306 50 0 IGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCc3csc(-c4ccccc4)n3)nc2)CC1 ZINC000034872121 556585084 /nfs/dbraw/zinc/58/50/84/556585084.db2.gz AHMIHQCMTUZYBF-UHFFFAOYSA-N 1 2 446.623 3.434 50 0 IGAALO Cc1cc(Br)ccc1OCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000016193346 556589331 /nfs/dbraw/zinc/58/93/31/556589331.db2.gz JVWAALMMQOOZBB-UHFFFAOYSA-N 1 2 447.329 3.209 50 0 IGAALO Cc1ccc(-c2noc(CCC[NH+]3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1 ZINC000032916581 556615345 /nfs/dbraw/zinc/61/53/45/556615345.db2.gz ZJCCDQACVWXJNM-UHFFFAOYSA-N 1 2 440.569 3.293 50 0 IGAALO O=C(Cn1c2ccccc2nc1C(F)(F)F)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000032999976 556653756 /nfs/dbraw/zinc/65/37/56/556653756.db2.gz HQIYAVNERNQZMO-INIZCTEOSA-N 1 2 438.475 3.306 50 0 IGAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)[C@H]1CCCN(c2nc3ccccc3s2)C1 ZINC000032933211 556676647 /nfs/dbraw/zinc/67/66/47/556676647.db2.gz PXUXWZBLLMWFOJ-SFHVURJKSA-N 1 2 437.569 3.061 50 0 IGAALO COc1cccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1 ZINC000018180690 556685787 /nfs/dbraw/zinc/68/57/87/556685787.db2.gz AJICKGVVUBXOLC-LJQANCHMSA-N 1 2 434.323 3.456 50 0 IGAALO C[NH+]1CCN(C(=S)SCc2nc(N)nc(Nc3ccc4ccccc4c3)n2)CC1 ZINC000018180820 556685918 /nfs/dbraw/zinc/68/59/18/556685918.db2.gz AKDMOXXGZJSOPP-UHFFFAOYSA-N 1 2 425.587 3.116 50 0 IGAALO COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000061714942 556723736 /nfs/dbraw/zinc/72/37/36/556723736.db2.gz ZRONDIUIVSNYSD-UHFFFAOYSA-N 1 2 436.512 3.032 50 0 IGAALO CN(C)C(=O)c1nc2ccc(Cl)cn2c1C[N@@H+]1CCC[C@@H](OCc2cccnc2)C1 ZINC000055131443 556735743 /nfs/dbraw/zinc/73/57/43/556735743.db2.gz CTDOHJVZBGPFLY-GOSISDBHSA-N 1 2 427.936 3.266 50 0 IGAALO CN(C)C(=O)c1nc2ccc(Cl)cn2c1C[N@H+]1CCC[C@@H](OCc2cccnc2)C1 ZINC000055131443 556735747 /nfs/dbraw/zinc/73/57/47/556735747.db2.gz CTDOHJVZBGPFLY-GOSISDBHSA-N 1 2 427.936 3.266 50 0 IGAALO COC(=O)c1c(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c2c(cccc2C)n1C ZINC000061947381 556762752 /nfs/dbraw/zinc/76/27/52/556762752.db2.gz HBHWHFBOJKJDGZ-UHFFFAOYSA-N 1 2 438.503 3.173 50 0 IGAALO C[NH+]1CCN(C(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CC(C)(C)CC3=O)CC1 ZINC000019461357 556767532 /nfs/dbraw/zinc/76/75/32/556767532.db2.gz IRACJFKFUUDCMN-UHFFFAOYSA-N 1 2 427.932 3.034 50 0 IGAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+](CC)Cc1ccc(OC)c(F)c1 ZINC000058172493 556768510 /nfs/dbraw/zinc/76/85/10/556768510.db2.gz RVIYBQHWXJTWER-UHFFFAOYSA-N 1 2 448.564 3.476 50 0 IGAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+](CC)Cc1ccc(OC)c(F)c1 ZINC000058172493 556768513 /nfs/dbraw/zinc/76/85/13/556768513.db2.gz RVIYBQHWXJTWER-UHFFFAOYSA-N 1 2 448.564 3.476 50 0 IGAALO CN(Cc1[nH+]ccn1CC(F)(F)F)C(=O)COc1cccc(NC(=O)c2ccco2)c1 ZINC000058304526 556778633 /nfs/dbraw/zinc/77/86/33/556778633.db2.gz LDKYCKDZBIOILF-UHFFFAOYSA-N 1 2 436.390 3.328 50 0 IGAALO CN(C)c1ccc(CNC(=O)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)c[nH+]1 ZINC000058434716 556788188 /nfs/dbraw/zinc/78/81/88/556788188.db2.gz UJPDXJZMYWXLTQ-UHFFFAOYSA-N 1 2 425.876 3.243 50 0 IGAALO CC(C)Cc1cc(CN2CCC[C@H]([NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n[nH]1 ZINC000019792357 556915563 /nfs/dbraw/zinc/91/55/63/556915563.db2.gz VPNXLFMCKWHLDM-QHCPKHFHSA-N 1 2 439.604 3.119 50 0 IGAALO O=C(NCc1nnc2n1CC[N@@H+](C/C(Cl)=C/c1ccccc1)CC2)c1cccc(F)c1 ZINC000019840322 556929499 /nfs/dbraw/zinc/92/94/99/556929499.db2.gz YAYWYNLLGNUCFG-UYRXBGFRSA-N 1 2 439.922 3.485 50 0 IGAALO O=C(NCc1nnc2n1CC[N@H+](C/C(Cl)=C/c1ccccc1)CC2)c1cccc(F)c1 ZINC000019840322 556929501 /nfs/dbraw/zinc/92/95/01/556929501.db2.gz YAYWYNLLGNUCFG-UYRXBGFRSA-N 1 2 439.922 3.485 50 0 IGAALO COc1cc(C(C)=O)ccc1OC[C@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000019857232 556931450 /nfs/dbraw/zinc/93/14/50/556931450.db2.gz ATUHLVJOYZSVGC-HXUWFJFHSA-N 1 2 432.948 3.422 50 0 IGAALO Nc1nc(N2CCCCC2)[nH+]c2c1[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N2 ZINC000020101690 556980545 /nfs/dbraw/zinc/98/05/45/556980545.db2.gz JGQLYAQGBYHMJJ-NSHDSACASA-N 1 2 435.315 3.420 50 0 IGAALO O=C(NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1)C(=O)Nc1cc(F)ccc1F ZINC000023107658 557002450 /nfs/dbraw/zinc/00/24/50/557002450.db2.gz PUSBTTMSGNVTHZ-QFIPXVFZSA-N 1 2 439.462 3.246 50 0 IGAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=S)n(-c3ccccc3C)c1O)[NH2+]CC2 ZINC000020329179 557007953 /nfs/dbraw/zinc/00/79/53/557007953.db2.gz CLKWLUVZNCDSDN-LJQANCHMSA-N 1 2 425.510 3.161 50 0 IGAALO CCOc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3cc(C)no3)nc21 ZINC000023128092 557012073 /nfs/dbraw/zinc/01/20/73/557012073.db2.gz VMBOIKJHZITDLT-UHFFFAOYSA-N 1 2 430.530 3.361 50 0 IGAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 ZINC000010737181 557022082 /nfs/dbraw/zinc/02/20/82/557022082.db2.gz FQSNWWGJPXQWKI-KRWDZBQOSA-N 1 2 440.569 3.195 50 0 IGAALO Cc1cccc(NC(=O)CN2CC[NH+]([C@@H](C(=O)N3CCCC3)c3ccccc3)CC2)c1C ZINC000022927147 557048692 /nfs/dbraw/zinc/04/86/92/557048692.db2.gz NGLJLPOPVYEBDT-RUZDIDTESA-N 1 2 434.584 3.223 50 0 IGAALO Cc1ccc(C[N@@H+](CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCc3ccccc32)cc1 ZINC000048299298 557061668 /nfs/dbraw/zinc/06/16/68/557061668.db2.gz LWJPZEISRBKOSB-FYYLOGMGSA-N 1 2 426.582 3.130 50 0 IGAALO Cc1ccc(C[N@H+](CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCc3ccccc32)cc1 ZINC000048299298 557061670 /nfs/dbraw/zinc/06/16/70/557061670.db2.gz LWJPZEISRBKOSB-FYYLOGMGSA-N 1 2 426.582 3.130 50 0 IGAALO O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CC[NH+](Cc2ccc(Cl)s2)CC1 ZINC000023257681 557079893 /nfs/dbraw/zinc/07/98/93/557079893.db2.gz FBWTUAIMCHHPDP-JOCHJYFZSA-N 1 2 444.988 3.260 50 0 IGAALO O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccc(Cl)c1 ZINC000033312931 557097919 /nfs/dbraw/zinc/09/79/19/557097919.db2.gz LNXCSIKTDWLVAT-JOCHJYFZSA-N 1 2 448.954 3.425 50 0 IGAALO COC(=O)c1ccc(NC(=O)C[NH+]2CCC(c3nc(-c4cccs4)no3)CC2)cc1 ZINC000049403531 557099192 /nfs/dbraw/zinc/09/91/92/557099192.db2.gz PUWHQSCXLNQWEO-UHFFFAOYSA-N 1 2 426.498 3.403 50 0 IGAALO O=C(c1nn(-c2ccccc2)c(=O)c2ccccc21)N1CC[NH+](Cc2cccs2)CC1 ZINC000023735814 557112126 /nfs/dbraw/zinc/11/21/26/557112126.db2.gz HOKPSUWXTNEVEN-UHFFFAOYSA-N 1 2 430.533 3.405 50 0 IGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C)c(C)c2)C1 ZINC000049694003 557118064 /nfs/dbraw/zinc/11/80/64/557118064.db2.gz HQPHGRNBCXHSTK-KSEUIEODSA-N 1 2 446.573 3.172 50 0 IGAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CC(=O)N(c2cccc3ccccc32)C1 ZINC000023907652 557124470 /nfs/dbraw/zinc/12/44/70/557124470.db2.gz ZDDJMHUCYABANG-QHCPKHFHSA-N 1 2 443.547 3.341 50 0 IGAALO COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CC[NH+](Cc3ccsc3)CC2)c1 ZINC000023247967 557125862 /nfs/dbraw/zinc/12/58/62/557125862.db2.gz DIYNSWXNQLNVNW-OAQYLSRUSA-N 1 2 429.586 3.247 50 0 IGAALO O=C(Cn1c2ccccc2nc1-c1cscn1)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000023983037 557129644 /nfs/dbraw/zinc/12/96/44/557129644.db2.gz XPKMHIVRKLLEGF-HXUWFJFHSA-N 1 2 447.564 3.350 50 0 IGAALO COc1ccc([C@H](NC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)c2[nH+]ccn2C)cc1 ZINC000024025451 557132299 /nfs/dbraw/zinc/13/22/99/557132299.db2.gz ZPLFVJFJNQPPCV-ICSRJNTNSA-N 1 2 441.919 3.087 50 0 IGAALO CC[N@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N(C)[C@H]1CCCc2ccccc21 ZINC000024071590 557135171 /nfs/dbraw/zinc/13/51/71/557135171.db2.gz CRDOEZPSFURLHL-QHCPKHFHSA-N 1 2 436.556 3.441 50 0 IGAALO CC[N@@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N(C)[C@H]1CCCc2ccccc21 ZINC000024071590 557135174 /nfs/dbraw/zinc/13/51/74/557135174.db2.gz CRDOEZPSFURLHL-QHCPKHFHSA-N 1 2 436.556 3.441 50 0 IGAALO CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000096295187 557194273 /nfs/dbraw/zinc/19/42/73/557194273.db2.gz WAAICRUQYYWZIM-HXUWFJFHSA-N 1 2 428.916 3.354 50 0 IGAALO COc1cccc(N2CC[NH+]([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)CC2)c1 ZINC000096299670 557194632 /nfs/dbraw/zinc/19/46/32/557194632.db2.gz MGQOGBSELNMKRQ-IBGZPJMESA-N 1 2 433.430 3.168 50 0 IGAALO O=C(c1cccc2ccccc21)N1CCC[C@@H](C(=O)N2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000072232928 557194942 /nfs/dbraw/zinc/19/49/42/557194942.db2.gz IBNSFXLQEILEOE-HSZRJFAPSA-N 1 2 442.563 3.431 50 0 IGAALO Cn1c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nnc1-c1ccc(F)cc1 ZINC000025747656 557224157 /nfs/dbraw/zinc/22/41/57/557224157.db2.gz LAQZECUQYRZDNT-UHFFFAOYSA-N 1 2 425.533 3.058 50 0 IGAALO O=c1cc(C[NH+]2CCN(c3ccc(F)cc3)CC2)nc2[nH]c(-c3ccc(Cl)cc3)nn21 ZINC000101747303 557296887 /nfs/dbraw/zinc/29/68/87/557296887.db2.gz HARDHQDWSMZNQX-UHFFFAOYSA-N 1 2 438.894 3.199 50 0 IGAALO CCn1cc[nH+]c1CN1CCN(C(=O)[C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)C[C@H]1C ZINC000106911464 557533477 /nfs/dbraw/zinc/53/34/77/557533477.db2.gz 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Cc1ccc([C@H](CNC(=O)COc2ccc(Br)cc2)[NH+]2CCOCC2)cc1 ZINC000027582812 557266459 /nfs/dbraw/zinc/26/64/59/557266459.db2.gz ZJPRZPRIFIDRDU-FQEVSTJZSA-N 1 2 433.346 3.326 50 0 IGAALO Cc1ccc([C@@H](CNC(=O)COc2ccc(Br)cc2)[NH+]2CCOCC2)cc1 ZINC000027582807 557266468 /nfs/dbraw/zinc/26/64/68/557266468.db2.gz ZJPRZPRIFIDRDU-HXUWFJFHSA-N 1 2 433.346 3.326 50 0 IGAALO CCOc1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc(Cl)s4)CC3)C2=O)cc1 ZINC000101490530 557288298 /nfs/dbraw/zinc/28/82/98/557288298.db2.gz QVWZKNQITOKHDJ-GOSISDBHSA-N 1 2 433.961 3.250 50 0 IGAALO O=C(NCC[NH+]1CCOCC1)c1ccc(Oc2nccnc2Sc2ccccc2)cc1 ZINC000033139995 557325725 /nfs/dbraw/zinc/32/57/25/557325725.db2.gz BDTXOMKKFHREQS-UHFFFAOYSA-N 1 2 436.537 3.482 50 0 IGAALO C[NH+]1CCN(C(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)CC1 ZINC000019823227 557507979 /nfs/dbraw/zinc/50/79/79/557507979.db2.gz NCQCLNLBEMMDCZ-UHFFFAOYSA-N 1 2 445.372 3.254 50 0 IGAALO Cn1cc([C@H]2CCCN2c2nc(N3CCC[C@@H]3c3cnn(C)c3)c3c([nH+]2)CCS3)cn1 ZINC000225819481 557780752 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COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022766728 524044704 /nfs/dbraw/zinc/04/47/04/524044704.db2.gz ZOANNWFJBHYFTH-HSZRJFAPSA-N 1 2 449.576 3.289 50 0 IGAALO COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022766728 524044706 /nfs/dbraw/zinc/04/47/06/524044706.db2.gz ZOANNWFJBHYFTH-HSZRJFAPSA-N 1 2 449.576 3.289 50 0 IGAALO COc1ccc(CNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000012570694 524053712 /nfs/dbraw/zinc/05/37/12/524053712.db2.gz WKYSJTHAUARRNQ-RUZDIDTESA-N 1 2 443.547 3.369 50 0 IGAALO COc1ccc(CNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000012570694 524053715 /nfs/dbraw/zinc/05/37/15/524053715.db2.gz WKYSJTHAUARRNQ-RUZDIDTESA-N 1 2 443.547 3.369 50 0 IGAALO C[NH+](C)CCN(C(=O)CCS(=O)(=O)c1ccc(F)cc1)c1nc2ccccc2s1 ZINC000012342190 524058737 /nfs/dbraw/zinc/05/87/37/524058737.db2.gz XQSGDSMDKRMPQK-UHFFFAOYSA-N 1 2 435.546 3.194 50 0 IGAALO Cc1ccc(C2(c3noc(C[NH+]4CCC(C(=O)N5CCOCC5)CC4)n3)CCCC2)cc1 ZINC000012478734 524228184 /nfs/dbraw/zinc/22/81/84/524228184.db2.gz OZUBYEDCRIURFQ-UHFFFAOYSA-N 1 2 438.572 3.309 50 0 IGAALO C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012628213 525314362 /nfs/dbraw/zinc/31/43/62/525314362.db2.gz GDYTXTQGUKGIHH-CQSZACIVSA-N 1 2 432.933 3.267 50 0 IGAALO Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(c5cccc[nH+]5)CC4)c(=O)c23)cc1 ZINC000012575954 525787312 /nfs/dbraw/zinc/78/73/12/525787312.db2.gz HLDGDNUQZSTSEY-UHFFFAOYSA-N 1 2 445.548 3.177 50 0 IGAALO C[C@@H](c1ccccc1)N(C)C(=O)C[NH+]1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000020805416 526082876 /nfs/dbraw/zinc/08/28/76/526082876.db2.gz NSJAWYUDBINFTJ-SFHVURJKSA-N 1 2 428.964 3.116 50 0 IGAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)[C@@H]2CC=CCC2)C1 ZINC000020779051 526102224 /nfs/dbraw/zinc/10/22/24/526102224.db2.gz DVSQWQKULQAMSA-UXHICEINSA-N 1 2 430.618 3.272 50 0 IGAALO Fc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc3c2cnn3-c2ccccc2)cc1 ZINC000022698844 526355670 /nfs/dbraw/zinc/35/56/70/526355670.db2.gz GAYTZVSEEIXOCJ-UHFFFAOYSA-N 1 2 433.491 3.442 50 0 IGAALO O=C(NC[C@H](c1cccs1)[NH+]1CCOCC1)NC1(C(F)(F)F)Oc2ccccc2O1 ZINC000035242053 526581846 /nfs/dbraw/zinc/58/18/46/526581846.db2.gz UHCDTIIQMFSASX-CYBMUJFWSA-N 1 2 443.447 3.108 50 0 IGAALO O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2)N1CCN(c2cccc[nH+]2)CC1 ZINC000035377606 526723957 /nfs/dbraw/zinc/72/39/57/526723957.db2.gz UWUKGLYBGZAMJE-UHFFFAOYSA-N 1 2 446.482 3.109 50 0 IGAALO Cc1oc(-c2cccs2)nc1CC(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000012785293 526745790 /nfs/dbraw/zinc/74/57/90/526745790.db2.gz MKHIZTUHISPGLQ-UHFFFAOYSA-N 1 2 438.553 3.473 50 0 IGAALO O=C(NCc1cccs1)C(=O)NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022766750 526781569 /nfs/dbraw/zinc/78/15/69/526781569.db2.gz WXVBJJJMPNUPHM-FQEVSTJZSA-N 1 2 425.579 3.342 50 0 IGAALO O=C(NCc1cccs1)C(=O)NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022766750 526781572 /nfs/dbraw/zinc/78/15/72/526781572.db2.gz WXVBJJJMPNUPHM-FQEVSTJZSA-N 1 2 425.579 3.342 50 0 IGAALO O=C(CN1c2ccccc2O/C(=C/c2ccccc2)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000020733128 526827782 /nfs/dbraw/zinc/82/77/82/526827782.db2.gz QOXPAZOEUMDGNQ-PTGBLXJZSA-N 1 2 440.503 3.197 50 0 IGAALO Cc1sc2nc(CS[C@@H](C)C(=O)NCc3cn4ccccc4[nH+]3)[nH]c(=O)c2c1C ZINC000022024406 526893714 /nfs/dbraw/zinc/89/37/14/526893714.db2.gz WWDHNJJBROSEBI-ZDUSSCGKSA-N 1 2 427.555 3.187 50 0 IGAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1)NCC(c1ccccc1)c1ccccc1 ZINC000012573844 527153729 /nfs/dbraw/zinc/15/37/29/527153729.db2.gz OEODMARRUVIZIW-VWLOTQADSA-N 1 2 427.548 3.325 50 0 IGAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)NCC(c1ccccc1)c1ccccc1 ZINC000012573844 527153736 /nfs/dbraw/zinc/15/37/36/527153736.db2.gz OEODMARRUVIZIW-VWLOTQADSA-N 1 2 427.548 3.325 50 0 IGAALO O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000012735457 527265890 /nfs/dbraw/zinc/26/58/90/527265890.db2.gz MDVAWGIPNVFITC-UHFFFAOYSA-N 1 2 425.341 3.148 50 0 IGAALO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cn2c(=O)oc3cc(Cl)ccc32)CC1 ZINC000012681646 527288506 /nfs/dbraw/zinc/28/85/06/527288506.db2.gz IMGUDKKDLZZKRG-UHFFFAOYSA-N 1 2 429.860 3.285 50 0 IGAALO Cn1cccc1[C@@H](CNS(=O)(=O)Cc1ccccc1F)[N@@H+]1CCc2ccccc2C1 ZINC000021153957 527401630 /nfs/dbraw/zinc/40/16/30/527401630.db2.gz ZUTVFPUCUJXMBI-HSZRJFAPSA-N 1 2 427.545 3.383 50 0 IGAALO Cn1cccc1[C@@H](CNS(=O)(=O)Cc1ccccc1F)[N@H+]1CCc2ccccc2C1 ZINC000021153957 527401640 /nfs/dbraw/zinc/40/16/40/527401640.db2.gz ZUTVFPUCUJXMBI-HSZRJFAPSA-N 1 2 427.545 3.383 50 0 IGAALO Cn1cccc1[C@@H](CNS(=O)(=O)c1cc(F)ccc1F)[N@@H+]1CCc2ccccc2C1 ZINC000021153439 527402757 /nfs/dbraw/zinc/40/27/57/527402757.db2.gz FIYMPCPVFLUMCY-OAQYLSRUSA-N 1 2 431.508 3.381 50 0 IGAALO Cn1cccc1[C@@H](CNS(=O)(=O)c1cc(F)ccc1F)[N@H+]1CCc2ccccc2C1 ZINC000021153439 527402762 /nfs/dbraw/zinc/40/27/62/527402762.db2.gz FIYMPCPVFLUMCY-OAQYLSRUSA-N 1 2 431.508 3.381 50 0 IGAALO CCN(C)c1nc(N2CCN(c3ccccc3)CC2)[nH+]c2c1CN(C(=O)c1ccco1)CC2 ZINC000034676773 555794659 /nfs/dbraw/zinc/79/46/59/555794659.db2.gz IZKGJYNNPYEDBV-UHFFFAOYSA-N 1 2 446.555 3.051 50 0 IGAALO Cn1c(CCCNC(=O)c2ccc(F)c(Cl)c2)[nH+]c2cc(NS(C)(=O)=O)ccc21 ZINC000013726350 556293276 /nfs/dbraw/zinc/29/32/76/556293276.db2.gz RBRJSRTVRRKVBG-UHFFFAOYSA-N 1 2 438.912 3.100 50 0 IGAALO COc1ccc([C@@H](NC(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)c2[nH+]ccn2C)cc1 ZINC000032760246 556320498 /nfs/dbraw/zinc/32/04/98/556320498.db2.gz XUWTWUZKFGTACU-FXAWDEMLSA-N 1 2 438.553 3.248 50 0 IGAALO CCOc1c(Cl)cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1OC ZINC000014188948 556386995 /nfs/dbraw/zinc/38/69/95/556386995.db2.gz MIOPCGFUYJVZTO-UHFFFAOYSA-N 1 2 432.904 3.434 50 0 IGAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(I)cc1 ZINC000012989487 556428137 /nfs/dbraw/zinc/42/81/37/556428137.db2.gz QJNXCSIOXGYOGT-GOSISDBHSA-N 1 2 436.293 3.095 50 0 IGAALO CC[N@H+](Cc1ccc(OCc2cccs2)c(OC)c1)Cc1nc(N)nc(N(C)C)n1 ZINC000032851026 556431715 /nfs/dbraw/zinc/43/17/15/556431715.db2.gz NOVNRMVAHQBDSI-UHFFFAOYSA-N 1 2 428.562 3.191 50 0 IGAALO CC[N@@H+](Cc1ccc(OCc2cccs2)c(OC)c1)Cc1nc(N)nc(N(C)C)n1 ZINC000032851026 556431717 /nfs/dbraw/zinc/43/17/17/556431717.db2.gz NOVNRMVAHQBDSI-UHFFFAOYSA-N 1 2 428.562 3.191 50 0 IGAALO O=C1N(Cc2ccccc2)C(=O)C2(CC[NH+](Cc3ncc[nH]3)CC2)N1CCc1ccccc1 ZINC000014743966 556439918 /nfs/dbraw/zinc/43/99/18/556439918.db2.gz ZYJHRTBSENRJNU-UHFFFAOYSA-N 1 2 443.551 3.451 50 0 IGAALO C[NH+](C)[C@@H](CNC(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1c(F)cccc1Cl ZINC000013028421 556441317 /nfs/dbraw/zinc/44/13/17/556441317.db2.gz IBKHIWBSVSRILI-SFHVURJKSA-N 1 2 430.911 3.457 50 0 IGAALO Cc1nn(C)c(C)c1[C@@H](C)NC(=O)CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1 ZINC000065245336 556456626 /nfs/dbraw/zinc/45/66/26/556456626.db2.gz UFTGWPRUPYKJHI-CRAIPNDOSA-N 1 2 425.581 3.275 50 0 IGAALO Cc1nn(C)c(C)c1[C@@H](C)NC(=O)CC[C@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1 ZINC000065245336 556456628 /nfs/dbraw/zinc/45/66/28/556456628.db2.gz UFTGWPRUPYKJHI-CRAIPNDOSA-N 1 2 425.581 3.275 50 0 IGAALO CN(CC(=O)Nc1ccc2c(c1)[nH+]c1n2CCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000014910286 556458481 /nfs/dbraw/zinc/45/84/81/556458481.db2.gz HFCNOVZILMDVEX-UHFFFAOYSA-N 1 2 430.505 3.161 50 0 IGAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000028694699 556459097 /nfs/dbraw/zinc/45/90/97/556459097.db2.gz DEOUDRLUKQQOLU-UHFFFAOYSA-N 1 2 427.508 3.298 50 0 IGAALO COc1cc(OC)cc([C@H](Nc2ccc3nnc(C(F)(F)F)n3n2)c2[nH+]ccn2C)c1 ZINC000028743580 556460217 /nfs/dbraw/zinc/46/02/17/556460217.db2.gz AVNIZLRTTJMKAM-INIZCTEOSA-N 1 2 433.394 3.095 50 0 IGAALO CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc32)c1C[N@@H+]1CCC[C@@H](CO)C1 ZINC000014972006 556467386 /nfs/dbraw/zinc/46/73/86/556467386.db2.gz FMBFTDRIBYNWDX-OAHLLOKOSA-N 1 2 428.920 3.455 50 0 IGAALO CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc32)c1C[N@H+]1CCC[C@@H](CO)C1 ZINC000014972006 556467387 /nfs/dbraw/zinc/46/73/87/556467387.db2.gz FMBFTDRIBYNWDX-OAHLLOKOSA-N 1 2 428.920 3.455 50 0 IGAALO COc1ccc([C@H](NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c2[nH+]ccn2C)cc1 ZINC000029133233 556468054 /nfs/dbraw/zinc/46/80/54/556468054.db2.gz ZUWCBGWLYIJNRN-DEOSSOPVSA-N 1 2 445.523 3.051 50 0 IGAALO NC(=O)c1c(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)sc2c1CCCC2 ZINC000013121388 556474128 /nfs/dbraw/zinc/47/41/28/556474128.db2.gz OCQPYRBMDBQENZ-CQSZACIVSA-N 1 2 433.599 3.407 50 0 IGAALO NC(=O)c1c(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)sc2c1CCCC2 ZINC000013121388 556474130 /nfs/dbraw/zinc/47/41/30/556474130.db2.gz OCQPYRBMDBQENZ-CQSZACIVSA-N 1 2 433.599 3.407 50 0 IGAALO CC[C@@H](Nc1ncnc2sc(C(=O)N3CC[NH+](CCO)CC3)c(C)c21)c1cccs1 ZINC000014995062 556477225 /nfs/dbraw/zinc/47/72/25/556477225.db2.gz ACEQGGOPCYRABF-OAHLLOKOSA-N 1 2 445.614 3.375 50 0 IGAALO Cn1cc[nH+]c1[C@@H](NC(=O)NCCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1 ZINC000029727863 556480951 /nfs/dbraw/zinc/48/09/51/556480951.db2.gz MLGBISXTGNGMNO-FQEVSTJZSA-N 1 2 426.904 3.476 50 0 IGAALO O=C(c1ccoc1)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000015007216 556481898 /nfs/dbraw/zinc/48/18/98/556481898.db2.gz XYGOAFXIHKEWNC-ILHLOOHCSA-N 1 2 433.552 3.380 50 0 IGAALO Cc1cccc(Nc2nnc(SCC(=O)NCC(C)(C)[NH+]3CCOCC3)s2)c1C ZINC000029989542 556488465 /nfs/dbraw/zinc/48/84/65/556488465.db2.gz WMVOOXBYUGHSCX-UHFFFAOYSA-N 1 2 435.619 3.218 50 0 IGAALO Cc1cc(=O)c(C(=O)NCc2ccc(Cn3cc[nH+]c3)cc2)nn1-c1ccc(Cl)cc1 ZINC000030218600 556491523 /nfs/dbraw/zinc/49/15/23/556491523.db2.gz MTCOYZCJZQGSPN-UHFFFAOYSA-N 1 2 433.899 3.369 50 0 IGAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000013164501 556496486 /nfs/dbraw/zinc/49/64/86/556496486.db2.gz JMJPCGAABZTPFT-QFIPXVFZSA-N 1 2 436.556 3.079 50 0 IGAALO Cc1ccc(CNC(=O)NCC(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000032879844 556507518 /nfs/dbraw/zinc/50/75/18/556507518.db2.gz DTMXKIOZSQIRNG-UHFFFAOYSA-N 1 2 448.489 3.157 50 0 IGAALO CCCCc1ccc(NC(=O)C[NH+]2CCC(NS(=O)(=O)c3cccs3)CC2)cc1 ZINC000015517019 556532566 /nfs/dbraw/zinc/53/25/66/556532566.db2.gz PDXGNAZCLKIGLT-UHFFFAOYSA-N 1 2 435.615 3.472 50 0 IGAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC(c3ccccc3)c3ccccc3)c2)CC1 ZINC000015979893 556570921 /nfs/dbraw/zinc/57/09/21/556570921.db2.gz VBPCGTGWYJSPIW-UHFFFAOYSA-N 1 2 449.576 3.142 50 0 IGAALO Cc1cccc(-c2nc(CC(=O)OCC[NH+]3CCN(C(=O)C4CCC4)CC3)cs2)c1 ZINC000072310667 556576413 /nfs/dbraw/zinc/57/64/13/556576413.db2.gz OFJBMZSPSKQTTP-UHFFFAOYSA-N 1 2 427.570 3.149 50 0 IGAALO O=C(COc1ccc(-n2cc[nH+]c2)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000016045706 556579616 /nfs/dbraw/zinc/57/96/16/556579616.db2.gz YTUDONFESOLWMS-UHFFFAOYSA-N 1 2 440.525 3.064 50 0 IGAALO O=C(NCc1cccnc1)c1ccccc1NC(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000016475124 556610248 /nfs/dbraw/zinc/61/02/48/556610248.db2.gz CIVZCRXXGHUURU-UHFFFAOYSA-N 1 2 430.508 3.096 50 0 IGAALO CCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000018093595 556683609 /nfs/dbraw/zinc/68/36/09/556683609.db2.gz WAAICRUQYYWZIM-FQEVSTJZSA-N 1 2 428.916 3.354 50 0 IGAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(-c4ccccc4)no3)sc2C)CC1 ZINC000046141269 556692538 /nfs/dbraw/zinc/69/25/38/556692538.db2.gz PJUCWOZFTMJFGX-UHFFFAOYSA-N 1 2 432.571 3.490 50 0 IGAALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)CCN(C(C)=O)C1 ZINC000065292011 556706833 /nfs/dbraw/zinc/70/68/33/556706833.db2.gz OLEKGJYEEPBGHS-DEOSSOPVSA-N 1 2 447.645 3.442 50 0 IGAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000061949868 556812246 /nfs/dbraw/zinc/81/22/46/556812246.db2.gz POLQNEGTDCKVAA-INIZCTEOSA-N 1 2 436.512 3.112 50 0 IGAALO CCc1ccc2oc(=O)cc(CN3CC[NH+](CC(=O)N4CCCC[C@H]4CC)CC3)c2c1 ZINC000033088003 556855803 /nfs/dbraw/zinc/85/58/03/556855803.db2.gz OVLBDUDAQKSAOJ-OAQYLSRUSA-N 1 2 425.573 3.264 50 0 IGAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)N4CCCC[C@H]4CC)CC3)c2c1 ZINC000033088003 556855804 /nfs/dbraw/zinc/85/58/04/556855804.db2.gz OVLBDUDAQKSAOJ-OAQYLSRUSA-N 1 2 425.573 3.264 50 0 IGAALO C[NH+]1CCN(C(=O)CSc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)CC1 ZINC000019831820 556927025 /nfs/dbraw/zinc/92/70/25/556927025.db2.gz XDOWPQRVAPKUIR-UHFFFAOYSA-N 1 2 435.557 3.225 50 0 IGAALO CC(=O)N1CC[NH+]([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1 ZINC000019972558 556956144 /nfs/dbraw/zinc/95/61/44/556956144.db2.gz NSUCEMBQGAHZDC-BJKOFHAPSA-N 1 2 435.549 3.078 50 0 IGAALO COc1ccc([C@H]2NC3=[NH+]CN(Cc4ccccn4)CN3c3nc4ccccc4n32)cc1 ZINC000020101319 556980298 /nfs/dbraw/zinc/98/02/98/556980298.db2.gz JZSFYGSMFWHRRR-QFIPXVFZSA-N 1 2 425.496 3.183 50 0 IGAALO COc1ccc([C@H]2NC3=[NH+]CN(Cc4ccco4)CN3c3nc4ccccc4n32)cc1OC ZINC000020101766 556980488 /nfs/dbraw/zinc/98/04/88/556980488.db2.gz PMKFXTWBLJFWDN-QFIPXVFZSA-N 1 2 444.495 3.390 50 0 IGAALO O=S(=O)(Cc1ccc(Cl)cc1Br)N1CC[NH+]([C@@H]2CCSC2)CC1 ZINC000097104213 556987405 /nfs/dbraw/zinc/98/74/05/556987405.db2.gz LHNXORHNBYCZGF-CQSZACIVSA-N 1 2 439.828 3.055 50 0 IGAALO O=C(NCC[NH+]1CCOCC1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1 ZINC000020150261 556991251 /nfs/dbraw/zinc/99/12/51/556991251.db2.gz XKNWARUNSKITJQ-LYBHJNIJSA-N 1 2 429.520 3.059 50 0 IGAALO C[C@@H]1C[NH+](Cc2cnn(C)c2C(F)(F)F)C[C@@H](C)N1Cc1cnn(C)c1C(F)(F)F ZINC000097164325 556994528 /nfs/dbraw/zinc/99/45/28/556994528.db2.gz YMGPONGRQANWAW-VXGBXAGGSA-N 1 2 438.420 3.286 50 0 IGAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4cccc(C)c4)CC3)c2c1 ZINC000020177531 556995650 /nfs/dbraw/zinc/99/56/50/556995650.db2.gz USVSARRFDVYMBY-UHFFFAOYSA-N 1 2 435.524 3.256 50 0 IGAALO COc1cc(OC)cc([C@@H](NS(=O)(=O)c2c(C)cc(C)cc2C)c2[nH+]ccn2C)c1 ZINC000010747507 557023633 /nfs/dbraw/zinc/02/36/33/557023633.db2.gz IHDMOKRHJBMMCM-HXUWFJFHSA-N 1 2 429.542 3.430 50 0 IGAALO C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000022928571 557049039 /nfs/dbraw/zinc/04/90/39/557049039.db2.gz FWSJBSHKJHWAFG-SFHVURJKSA-N 1 2 438.597 3.061 50 0 IGAALO C[C@@H](NC(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1ccc2c(c1)CCCC2 ZINC000022928996 557049387 /nfs/dbraw/zinc/04/93/87/557049387.db2.gz HBWHSFYIPHMPHD-HXUWFJFHSA-N 1 2 433.596 3.495 50 0 IGAALO Cc1sc2nc(CN3CCOCC3)nc(NCc3ccc(-n4cc[nH+]c4)nc3)c2c1C ZINC000023076225 557061766 /nfs/dbraw/zinc/06/17/66/557061766.db2.gz GCQDRDAGTRQTCR-UHFFFAOYSA-N 1 2 435.557 3.333 50 0 IGAALO COc1ccc(C[NH+]2CCN(c3cncc(OCC(F)(F)C(F)F)n3)CC2)cc1OC ZINC000048356472 557073380 /nfs/dbraw/zinc/07/33/80/557073380.db2.gz XKXUOJMNSGBIPG-UHFFFAOYSA-N 1 2 444.429 3.095 50 0 IGAALO CC[C@@H](CNC(=O)[C@H](C)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccccc1 ZINC000023248860 557078329 /nfs/dbraw/zinc/07/83/29/557078329.db2.gz IEPSKIIKWDPABG-PMACEKPBSA-N 1 2 440.563 3.080 50 0 IGAALO CC[C@H](CNC(=O)[C@H](C)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccccc1 ZINC000023248861 557078355 /nfs/dbraw/zinc/07/83/55/557078355.db2.gz IEPSKIIKWDPABG-VQTJNVASSA-N 1 2 440.563 3.080 50 0 IGAALO CC(C)NC(=O)C[NH+]1CCN(Cn2nc(-c3cc(Cl)ccc3Cl)[nH]c2=S)CC1 ZINC000023257150 557079546 /nfs/dbraw/zinc/07/95/46/557079546.db2.gz NVAMVFLBTWJPBD-UHFFFAOYSA-N 1 2 443.404 3.014 50 0 IGAALO O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc21)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023417448 557091799 /nfs/dbraw/zinc/09/17/99/557091799.db2.gz YCTQYCBPEOUKHU-UHFFFAOYSA-N 1 2 444.560 3.464 50 0 IGAALO CCCCOc1ccc(C(=O)NCC(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000023442230 557092463 /nfs/dbraw/zinc/09/24/63/557092463.db2.gz GYKMMGQKGRWNFC-UHFFFAOYSA-N 1 2 427.520 3.079 50 0 IGAALO O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033312936 557097967 /nfs/dbraw/zinc/09/79/67/557097967.db2.gz OFSXIHHGHFJHNS-ZXYASIKESA-N 1 2 440.547 3.171 50 0 IGAALO O=C(COc1ccccc1C(=O)N1CC[NH+](Cc2ccncc2)CC1)Nc1ccccc1F ZINC000023800898 557116416 /nfs/dbraw/zinc/11/64/16/557116416.db2.gz FPNQEKDICIGZHJ-UHFFFAOYSA-N 1 2 448.498 3.196 50 0 IGAALO COc1ccc(OC)c([C@H]2C(C(=O)N3CCOCC3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000004786829 557120008 /nfs/dbraw/zinc/12/00/08/557120008.db2.gz NQRCYPGQKKUKJD-QFIPXVFZSA-N 1 2 434.496 3.201 50 0 IGAALO Cc1ccccc1-n1ccnc1SCC(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000023873054 557121660 /nfs/dbraw/zinc/12/16/60/557121660.db2.gz NERUCGDFUZSFGO-NRFANRHFSA-N 1 2 436.581 3.290 50 0 IGAALO Cc1ccccc1-n1ccnc1SCC(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000023873054 557121664 /nfs/dbraw/zinc/12/16/64/557121664.db2.gz NERUCGDFUZSFGO-NRFANRHFSA-N 1 2 436.581 3.290 50 0 IGAALO O=C(Cn1c2ccccc2nc1-c1cscn1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023956175 557127471 /nfs/dbraw/zinc/12/74/71/557127471.db2.gz HBDKHYCZNHHDTB-UHFFFAOYSA-N 1 2 447.564 3.308 50 0 IGAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(Cn2nnc3ccccc32)cc1 ZINC000023967811 557128404 /nfs/dbraw/zinc/12/84/04/557128404.db2.gz CHBFECYOVLAYDI-XMMPIXPASA-N 1 2 441.535 3.283 50 0 IGAALO CSc1ncc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1-c1ccccc1 ZINC000024045341 557133552 /nfs/dbraw/zinc/13/35/52/557133552.db2.gz IRZLLIZSCROFPL-UHFFFAOYSA-N 1 2 436.537 3.281 50 0 IGAALO COc1ccc(NC(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000024050894 557134442 /nfs/dbraw/zinc/13/44/42/557134442.db2.gz AOQPASFBTNPRET-UHFFFAOYSA-N 1 2 440.525 3.308 50 0 IGAALO Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCn2cc[nH+]c2)c2ccccc21 ZINC000263585954 557146933 /nfs/dbraw/zinc/14/69/33/557146933.db2.gz OEPVHCJXWHCQPP-IBGZPJMESA-N 1 2 425.533 3.017 50 0 IGAALO C[C@H]1CCc2c(sc3ncnc(SCC(=O)NCC(C)(C)[NH+]4CCOCC4)c32)C1 ZINC000024759909 557163851 /nfs/dbraw/zinc/16/38/51/557163851.db2.gz RWENXTDIAGNQDQ-AWEZNQCLSA-N 1 2 434.631 3.135 50 0 IGAALO Cc1cc(N2CCN(C(=O)COc3cccc(Br)c3)CC2)nc(C(C)C)[nH+]1 ZINC000024773918 557166305 /nfs/dbraw/zinc/16/63/05/557166305.db2.gz PTNYDOSXGWZJQR-UHFFFAOYSA-N 1 2 433.350 3.399 50 0 IGAALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000024908394 557217358 /nfs/dbraw/zinc/21/73/58/557217358.db2.gz OKMOMHICFXOVAW-CYBMUJFWSA-N 1 2 426.274 3.021 50 0 IGAALO O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000025685585 557221996 /nfs/dbraw/zinc/22/19/96/557221996.db2.gz KKAKIDIHKUVSPV-GOSISDBHSA-N 1 2 448.894 3.399 50 0 IGAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000018207562 557251802 /nfs/dbraw/zinc/25/18/02/557251802.db2.gz YLUPDPZJPVASRP-UHFFFAOYSA-N 1 2 439.541 3.267 50 0 IGAALO O=C1C[C@@H]([NH+]2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1cccc(F)c1 ZINC000100769243 557275994 /nfs/dbraw/zinc/27/59/94/557275994.db2.gz BCOFVANOLQJCBG-GOSISDBHSA-N 1 2 447.304 3.204 50 0 IGAALO C[C@H](C(=O)NCc1ccc(F)cc1)[NH+]1CCN([C@@H](C)c2nc(-c3ccccc3)no2)CC1 ZINC000032927334 557318560 /nfs/dbraw/zinc/31/85/60/557318560.db2.gz PYXIOXFBQGRSBX-MSOLQXFVSA-N 1 2 437.519 3.259 50 0 IGAALO CC(C)n1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCC(c4[nH]cc[nH+]4)CC3)c2)n1 ZINC000408521138 557413584 /nfs/dbraw/zinc/41/35/84/557413584.db2.gz JQRYWZGJKHWYCN-UHFFFAOYSA-N 1 2 442.545 3.008 50 0 IGAALO O=C(c1cc(=O)c2ccccc2o1)N1CCC[C@H]([NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000055358190 557416535 /nfs/dbraw/zinc/41/65/35/557416535.db2.gz YSWCVOCBWAESQF-SFHVURJKSA-N 1 2 435.499 3.359 50 0 IGAALO O=C(Nc1ccc(Cl)c(CN2CCOCC2)c1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000225485731 557728521 /nfs/dbraw/zinc/72/85/21/557728521.db2.gz HOKUNKCUCQJRFZ-UHFFFAOYSA-N 1 2 429.948 3.257 50 0 IGAALO CCCCn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000002438173 562927682 /nfs/dbraw/zinc/92/76/82/562927682.db2.gz WPAUMXYAVOBWIU-UHFFFAOYSA-N 1 2 445.567 3.436 50 0 IGAALO CCC[N@H+](CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000003422102 562935523 /nfs/dbraw/zinc/93/55/23/562935523.db2.gz WWZYHKRLDAKGLK-UHFFFAOYSA-N 1 2 437.327 3.382 50 0 IGAALO CCC[N@@H+](CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000003422102 562935525 /nfs/dbraw/zinc/93/55/25/562935525.db2.gz WWZYHKRLDAKGLK-UHFFFAOYSA-N 1 2 437.327 3.382 50 0 IGAALO COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCCCn4cc[nH+]c4)ccc32)cc1 ZINC000008790029 562964144 /nfs/dbraw/zinc/96/41/44/562964144.db2.gz OAIUGWIDKWVXDU-UHFFFAOYSA-N 1 2 433.464 3.250 50 0 IGAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)C1 ZINC000009509916 562972648 /nfs/dbraw/zinc/97/26/48/562972648.db2.gz XGGXDQLIPKMQPW-GOSISDBHSA-N 1 2 439.512 3.161 50 0 IGAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)C1 ZINC000009509916 562972649 /nfs/dbraw/zinc/97/26/49/562972649.db2.gz XGGXDQLIPKMQPW-GOSISDBHSA-N 1 2 439.512 3.161 50 0 IGAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 ZINC000009517652 562972733 /nfs/dbraw/zinc/97/27/33/562972733.db2.gz BBEQVVOPUFFILE-UHFFFAOYSA-N 1 2 437.456 3.092 50 0 aggregator IGAALO COc1cccc(C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3OC)CC2)c1 ZINC000058134029 563143401 /nfs/dbraw/zinc/14/34/01/563143401.db2.gz RSYSTAUAUVNFFG-DEOSSOPVSA-N 1 2 446.551 3.392 50 0 IGAALO O=C([C@H]1CC12CCN(C(=O)[C@@H]1CC=CCC1)CC2)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000299774743 568756860 /nfs/dbraw/zinc/75/68/60/568756860.db2.gz HVMXONCYZADEJK-FYYLOGMGSA-N 1 2 439.575 3.455 50 0 IGAALO O=C(CCc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 ZINC000263618012 568777498 /nfs/dbraw/zinc/77/74/98/568777498.db2.gz QWIOPDCHWYJOKC-RUZDIDTESA-N 1 2 445.567 3.263 50 0 IGAALO CCOC(=O)c1c[nH+]c2c(C)cc(Br)cc2c1N[C@@H]1CCS(=O)(=O)C1 ZINC000084798674 568801438 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O=C(C1CCN(c2cc(Oc3ccccc3)ncn2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000071328230 569575548 /nfs/dbraw/zinc/57/55/48/569575548.db2.gz VJUWEYXEXWOCCS-UHFFFAOYSA-N 1 2 444.539 3.229 50 0 IGAALO CCOc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000022626588 122356566 /nfs/dbraw/zinc/35/65/66/122356566.db2.gz AXCRQNBLAKOPNQ-QGZVFWFLSA-N 1 2 430.530 3.132 50 0 IGAALO CCCc1cc(N2CCN(C(=S)Nc3ccc(C(=O)OCC)cc3)CC2)nc(C)[nH+]1 ZINC000004708754 132272744 /nfs/dbraw/zinc/27/27/44/132272744.db2.gz SDASFHXLRCDLHR-UHFFFAOYSA-N 1 2 427.574 3.433 50 0 IGAALO CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)[C@H]1c1cccs1 ZINC000008661203 132289302 /nfs/dbraw/zinc/28/93/02/132289302.db2.gz JPFWWFZYTXKYMB-FCHUYYIVSA-N 1 2 432.549 3.402 50 0 IGAALO COc1c(C)c[nH+]c(CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1C ZINC000009528062 132320396 /nfs/dbraw/zinc/32/03/96/132320396.db2.gz OOHVKZOYHAQXFS-UHFFFAOYSA-N 1 2 447.582 3.130 50 0 IGAALO c1ccc(Oc2ccc(Nc3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cc2)cc1 ZINC000009708903 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/nfs/dbraw/zinc/97/40/03/556974003.db2.gz QZERMNMPITXXIU-JOCHJYFZSA-N 1 2 435.572 3.341 50 0 IGAALO COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107596 557002133 /nfs/dbraw/zinc/00/21/33/557002133.db2.gz MXUSCOVFLNXZHC-HSZRJFAPSA-N 1 2 447.535 3.285 50 0 IGAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000020283455 557005306 /nfs/dbraw/zinc/00/53/06/557005306.db2.gz MQMJAUDFXYYOQG-XMMPIXPASA-N 1 2 448.567 3.297 50 0 IGAALO CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(N)n2)CC[N@@H+](C)C4)cc1 ZINC000020292846 557006035 /nfs/dbraw/zinc/00/60/35/557006035.db2.gz RXOWGDRROFDFNG-UHFFFAOYSA-N 1 2 429.571 3.391 50 0 IGAALO CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(N)n2)CC[N@H+](C)C4)cc1 ZINC000020292846 557006037 /nfs/dbraw/zinc/00/60/37/557006037.db2.gz RXOWGDRROFDFNG-UHFFFAOYSA-N 1 2 429.571 3.391 50 0 IGAALO O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccccc2F)N1CCC[NH+]1CCOCC1 ZINC000020308091 557006621 /nfs/dbraw/zinc/00/66/21/557006621.db2.gz XXJKQFUHZJHBLS-OAQYLSRUSA-N 1 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CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCC[C@@H](C)C2)cn3C2CC2)CC1 ZINC000051364365 557059190 /nfs/dbraw/zinc/05/91/90/557059190.db2.gz IUSMXVJPBWPOFA-QGZVFWFLSA-N 1 2 440.563 3.490 50 0 IGAALO CCOC(=O)C[C@@H](NC(=O)NCc1cc[nH+]c(N2CCSCC2)c1)c1ccccc1 ZINC000033280307 557062952 /nfs/dbraw/zinc/06/29/52/557062952.db2.gz HRFFFXQRAHTXBQ-LJQANCHMSA-N 1 2 428.558 3.129 50 0 IGAALO CCOC(=O)c1ccn(-c2cccc(NC(=O)N3CC[NH+](Cc4ccsc4)CC3)c2)n1 ZINC000048343034 557071182 /nfs/dbraw/zinc/07/11/82/557071182.db2.gz MZSITZXGEGWTMR-UHFFFAOYSA-N 1 2 439.541 3.460 50 0 IGAALO Cc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000033312932 557097902 /nfs/dbraw/zinc/09/79/02/557097902.db2.gz PUQDJAOBFOETGB-DEOSSOPVSA-N 1 2 442.563 3.388 50 0 IGAALO O=C(/C=C/c1ccccc1)N[C@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033312937 557097907 /nfs/dbraw/zinc/09/79/07/557097907.db2.gz OFSXIHHGHFJHNS-DKUDOZJNSA-N 1 2 440.547 3.171 50 0 IGAALO COC(=O)c1ccc(NC(=O)C[NH+]2CCC(c3nc(-c4cccc(F)c4)no3)CC2)cc1 ZINC000049403355 557098823 /nfs/dbraw/zinc/09/88/23/557098823.db2.gz GNCNUYYFSMATOV-UHFFFAOYSA-N 1 2 438.459 3.480 50 0 IGAALO COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)[nH+]c(C)n3)cc2)cc1OC ZINC000033318449 557099797 /nfs/dbraw/zinc/09/97/97/557099797.db2.gz LUGJDCOPSNPAFL-UHFFFAOYSA-N 1 2 443.529 3.413 50 0 IGAALO O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc21)N1CC[NH+](Cc2cccs2)CC1 ZINC000023735831 557111935 /nfs/dbraw/zinc/11/19/35/557111935.db2.gz ZWFMCTHXDCZQCP-UHFFFAOYSA-N 1 2 444.560 3.464 50 0 IGAALO COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CC[NH+](Cc3ccsc3)CC2)c1 ZINC000023247966 557125794 /nfs/dbraw/zinc/12/57/94/557125794.db2.gz DIYNSWXNQLNVNW-NRFANRHFSA-N 1 2 429.586 3.247 50 0 IGAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000023248894 557133699 /nfs/dbraw/zinc/13/36/99/557133699.db2.gz RZNGVQWNOPNCGU-LJQANCHMSA-N 1 2 442.991 3.218 50 0 IGAALO Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000014728496 557144999 /nfs/dbraw/zinc/14/49/99/557144999.db2.gz YUBNSPLYJVGSCV-UHFFFAOYSA-N 1 2 429.883 3.135 50 0 IGAALO CC(C)[C@H](NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000011498276 557154185 /nfs/dbraw/zinc/15/41/85/557154185.db2.gz JAIWFULBNWUUEN-QHCPKHFHSA-N 1 2 447.576 3.036 50 0 IGAALO CC(C)[C@H](NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000011498276 557154188 /nfs/dbraw/zinc/15/41/88/557154188.db2.gz JAIWFULBNWUUEN-QHCPKHFHSA-N 1 2 447.576 3.036 50 0 IGAALO O=C(N[C@@H]1CCN(c2cccc[nH+]2)C1)c1cccc(NS(=O)(=O)c2ccccc2F)c1 ZINC000206826597 557163121 /nfs/dbraw/zinc/16/31/21/557163121.db2.gz XWEMRKHMMOXSHR-GOSISDBHSA-N 1 2 440.500 3.030 50 0 IGAALO CCOC(=O)c1c2cc(OC[C@@H](O)C[NH+]3CCOCC3)ccc2oc1-c1ccccc1 ZINC000025338013 557204979 /nfs/dbraw/zinc/20/49/79/557204979.db2.gz MDAMCTGNYZKGNC-SFHVURJKSA-N 1 2 425.481 3.348 50 0 IGAALO C[C@@H](NC(=O)CNC(=O)c1ccccc1Br)c1ccc(-n2cc[nH+]c2)cc1 ZINC000018048702 557233668 /nfs/dbraw/zinc/23/36/68/557233668.db2.gz CFFYYPIFALYADB-CQSZACIVSA-N 1 2 427.302 3.242 50 0 IGAALO C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026469033 557242230 /nfs/dbraw/zinc/24/22/30/557242230.db2.gz CONZWEPRIVMZLS-CYBMUJFWSA-N 1 2 433.434 3.024 50 0 IGAALO COC(=O)C[C@H](c1cccc(Cl)c1F)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604418679 557250841 /nfs/dbraw/zinc/25/08/41/557250841.db2.gz GAPCSJFYAKROKI-OAHLLOKOSA-N 1 2 433.867 3.316 50 0 IGAALO COC(=O)C[C@H](c1cccc(Cl)c1F)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604418679 557250843 /nfs/dbraw/zinc/25/08/43/557250843.db2.gz GAPCSJFYAKROKI-OAHLLOKOSA-N 1 2 433.867 3.316 50 0 IGAALO Cc1noc(C)c1COc1ccc(CC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1 ZINC000027146024 557258309 /nfs/dbraw/zinc/25/83/09/557258309.db2.gz NWBPPSRCMCZQAX-XMMPIXPASA-N 1 2 449.551 3.430 50 0 IGAALO Cc1noc(C)c1COc1ccc(CC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1 ZINC000027146024 557258311 /nfs/dbraw/zinc/25/83/11/557258311.db2.gz NWBPPSRCMCZQAX-XMMPIXPASA-N 1 2 449.551 3.430 50 0 IGAALO CC(C)[C@H](NC(=O)CSc1[nH+]cnc2c1cnn2C)c1ccc2c(c1)OCCCO2 ZINC000011685349 557366538 /nfs/dbraw/zinc/36/65/38/557366538.db2.gz VJMZVWVASRFRCA-IBGZPJMESA-N 1 2 427.530 3.130 50 0 IGAALO COc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)c1 ZINC000103292594 557433570 /nfs/dbraw/zinc/43/35/70/557433570.db2.gz NQTQJVKGWQUXAP-LJQANCHMSA-N 1 2 433.430 3.168 50 0 IGAALO COC(=O)CCN(C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(OC)cc1)c1cccc(F)c1 ZINC000225646405 557756451 /nfs/dbraw/zinc/75/64/51/557756451.db2.gz OLGLFNYWTLWWOK-OAQYLSRUSA-N 1 2 440.475 3.437 50 0 IGAALO CC(C)Cc1ncnc(Nc2ccc(N3CCOCC3)[nH+]c2)c1I ZINC000225650158 557756915 /nfs/dbraw/zinc/75/69/15/557756915.db2.gz WSNBBSGFKCWOMO-UHFFFAOYSA-N 1 2 439.301 3.255 50 0 IGAALO C[NH+](C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(cccc2F)s1 ZINC000009604004 562974026 /nfs/dbraw/zinc/97/40/26/562974026.db2.gz JQTLSHHPOKDDGD-UHFFFAOYSA-N 1 2 435.546 3.194 50 0 IGAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000058133889 563143377 /nfs/dbraw/zinc/14/33/77/563143377.db2.gz SAPAEMOEEPGPLO-JOCHJYFZSA-N 1 2 430.508 3.104 50 0 IGAALO CC1=C(C(N)=O)[C@@H](c2cc(Br)ccc2OCc2ccccc2)N2NC=NC2=[NH+]1 ZINC000000936901 568638691 /nfs/dbraw/zinc/63/86/91/568638691.db2.gz IKEPZKHDPFJIBM-GOSISDBHSA-N 1 2 440.301 3.047 50 0 IGAALO CC(C)Sc1ccc(CC(=O)NCC[NH+]2CCN(C(=O)c3ccsc3)CC2)cc1 ZINC000044452132 568752662 /nfs/dbraw/zinc/75/26/62/568752662.db2.gz PBPZOIZAEKPJKW-UHFFFAOYSA-N 1 2 431.627 3.365 50 0 IGAALO COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CC[N@@H+](Cc1cccc(Cl)c1)CC2 ZINC000299764582 568756239 /nfs/dbraw/zinc/75/62/39/568756239.db2.gz BBCCPIZNJQOPRO-UHFFFAOYSA-N 1 2 431.964 3.345 50 0 IGAALO COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CC[N@H+](Cc1cccc(Cl)c1)CC2 ZINC000299764582 568756240 /nfs/dbraw/zinc/75/62/40/568756240.db2.gz BBCCPIZNJQOPRO-UHFFFAOYSA-N 1 2 431.964 3.345 50 0 IGAALO O=C(NCc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2)C3)CC1 ZINC000263618610 568777700 /nfs/dbraw/zinc/77/77/00/568777700.db2.gz UPUPYVKCLOVIAR-DEOSSOPVSA-N 1 2 446.555 3.013 50 0 IGAALO COC1CCN(C(=O)[C@H](Cc2cn(Cc3ccccc3)c[nH+]2)NC(=O)OC(C)(C)C)CC1 ZINC000084240778 568796596 /nfs/dbraw/zinc/79/65/96/568796596.db2.gz MGFNOFQKCFAUDV-NRFANRHFSA-N 1 2 442.560 3.005 50 0 IGAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccc2ccccc2c1 ZINC000015637945 568800680 /nfs/dbraw/zinc/80/06/80/568800680.db2.gz UONBAFMXERQEQY-UHFFFAOYSA-N 1 2 439.537 3.037 50 0 IGAALO Cc1ccc(C[N@@H+](CCc2ccccc2)Cn2nc(CCC(N)=O)n(C)c2=S)s1 ZINC000012942715 568870109 /nfs/dbraw/zinc/87/01/09/568870109.db2.gz KCBBLBCMKCKWPM-UHFFFAOYSA-N 1 2 429.615 3.441 50 0 IGAALO Cc1ccc(C[N@H+](CCc2ccccc2)Cn2nc(CCC(N)=O)n(C)c2=S)s1 ZINC000012942715 568870112 /nfs/dbraw/zinc/87/01/12/568870112.db2.gz KCBBLBCMKCKWPM-UHFFFAOYSA-N 1 2 429.615 3.441 50 0 IGAALO O=c1c(Cl)c(N2CC[NH+](Cc3cccs3)CC2)cnn1-c1nc2ccccc2[nH]1 ZINC000053517354 568876509 /nfs/dbraw/zinc/87/65/09/568876509.db2.gz ZDPKUCJBCJWGKP-UHFFFAOYSA-N 1 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COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)c(OC)c1 ZINC000006642119 568942701 /nfs/dbraw/zinc/94/27/01/568942701.db2.gz JVQXUZLBJSBYEW-HUVFLSCGSA-N 1 2 428.529 3.281 50 0 IGAALO COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)c(OC)c1 ZINC000006642119 568942703 /nfs/dbraw/zinc/94/27/03/568942703.db2.gz JVQXUZLBJSBYEW-HUVFLSCGSA-N 1 2 428.529 3.281 50 0 IGAALO Cc1cccc(OCc2nc(CN(CC[NH+]3CCOCC3)C(=O)C3CC3)cs2)c1C ZINC000036107137 568953973 /nfs/dbraw/zinc/95/39/73/568953973.db2.gz ODURNXTZCJCJOP-UHFFFAOYSA-N 1 2 429.586 3.410 50 0 IGAALO COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1)CC3 ZINC000019370060 568989190 /nfs/dbraw/zinc/98/91/90/568989190.db2.gz DHLFKWRPMUEXNC-VMPITWQZSA-N 1 2 444.579 3.392 50 0 IGAALO COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[NH+]1CCN(C/C=C/c2ccccc2)CC1)CC3 ZINC000019370060 568989192 /nfs/dbraw/zinc/98/91/92/568989192.db2.gz DHLFKWRPMUEXNC-VMPITWQZSA-N 1 2 444.579 3.392 50 0 IGAALO O=C(NCc1ccco1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000036310404 568996641 /nfs/dbraw/zinc/99/66/41/568996641.db2.gz GSMNDTNFHYLTCV-NRFANRHFSA-N 1 2 428.508 3.443 50 0 IGAALO COc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)CC(C)C)CC2)cc1OC ZINC000036311840 568997330 /nfs/dbraw/zinc/99/73/30/568997330.db2.gz WQQSTUKVMPPFSQ-QHCPKHFHSA-N 1 2 431.577 3.391 50 0 IGAALO CCOC(=O)[C@H]1CCC[N@@H+]([C@H](c2ccc(OC)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000036370448 569088684 /nfs/dbraw/zinc/08/86/84/569088684.db2.gz ZDKVNPOKYIWHDN-MAUKXSAKSA-N 1 2 444.557 3.432 50 0 IGAALO CCOC(=O)[C@H]1CCC[N@H+]([C@H](c2ccc(OC)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000036370448 569088685 /nfs/dbraw/zinc/08/86/85/569088685.db2.gz ZDKVNPOKYIWHDN-MAUKXSAKSA-N 1 2 444.557 3.432 50 0 IGAALO O=C(c1cc2c(ccn(Cc3ccccc3)c2=O)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065119215 569108677 /nfs/dbraw/zinc/10/86/77/569108677.db2.gz MJVPVBSNMRIZIB-UHFFFAOYSA-N 1 2 430.533 3.469 50 0 IGAALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000065184185 569114028 /nfs/dbraw/zinc/11/40/28/569114028.db2.gz RQICUKSFXNGSED-UHFFFAOYSA-N 1 2 436.468 3.292 50 0 IGAALO COc1ccc(NC(=O)Cn2cc[nH+]c2-c2ccnc(N3CCOCC3)c2)cc1Cl ZINC000065220547 569117236 /nfs/dbraw/zinc/11/72/36/569117236.db2.gz WVCJIJIBJFRJSY-UHFFFAOYSA-N 1 2 427.892 3.082 50 0 IGAALO CCCNc1cc(N2CCC[C@H](CCC(=O)NC3CCN(C(=O)OCC)CC3)C2)nc[nH+]1 ZINC000065244860 569121552 /nfs/dbraw/zinc/12/15/52/569121552.db2.gz HKZWWEHTDHJBLI-GOSISDBHSA-N 1 2 446.596 3.032 50 0 IGAALO CCCNc1cc(N2CCC[C@H](CCC(=O)NC3CCN(C(=O)OCC)CC3)C2)[nH+]cn1 ZINC000065244860 569121554 /nfs/dbraw/zinc/12/15/54/569121554.db2.gz HKZWWEHTDHJBLI-GOSISDBHSA-N 1 2 446.596 3.032 50 0 IGAALO Cc1nc2ncnn2c(C)c1CCC(=O)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000036624690 569126986 /nfs/dbraw/zinc/12/69/86/569126986.db2.gz KIRQBIHAKBEELD-UHFFFAOYSA-N 1 2 446.477 3.037 50 0 IGAALO Cc1cc(C)cc(NC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)c1 ZINC000065295415 569131269 /nfs/dbraw/zinc/13/12/69/569131269.db2.gz PFZUZCTVKNZLFH-UHFFFAOYSA-N 1 2 441.539 3.408 50 0 IGAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)NCCC1=CCCCC1 ZINC000065295439 569131297 /nfs/dbraw/zinc/13/12/97/569131297.db2.gz GVOHGHGNKFOSLK-UHFFFAOYSA-N 1 2 445.571 3.160 50 0 IGAALO O=C(NCC[NH+]1CCOCC1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn32)c1 ZINC000065322627 569136806 /nfs/dbraw/zinc/13/68/06/569136806.db2.gz SEHHXDMWWYKVIR-UHFFFAOYSA-N 1 2 442.523 3.202 50 0 IGAALO CCc1[nH+]c2ccccc2n1Cc1noc(-c2cc(C)c(C)c(S(=O)(=O)NC)c2)n1 ZINC000170595982 569141557 /nfs/dbraw/zinc/14/15/57/569141557.db2.gz CEYZKDWOJZRPFW-UHFFFAOYSA-N 1 2 425.514 3.222 50 0 IGAALO COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002133859 569185077 /nfs/dbraw/zinc/18/50/77/569185077.db2.gz WIBXXJIGJNLJDK-CQSZACIVSA-N 1 2 437.496 3.357 50 0 IGAALO COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002133859 569185078 /nfs/dbraw/zinc/18/50/78/569185078.db2.gz WIBXXJIGJNLJDK-CQSZACIVSA-N 1 2 437.496 3.357 50 0 IGAALO NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CC[NH+]1CCOCC1 ZINC000252570643 569191043 /nfs/dbraw/zinc/19/10/43/569191043.db2.gz XBDBCCZJVBZFFK-UHFFFAOYSA-N 1 2 449.374 3.467 50 0 IGAALO C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)NCc1ccc[nH+]c1N1CCCCC1 ZINC000078821939 569319291 /nfs/dbraw/zinc/31/92/91/569319291.db2.gz BPQAYAHAHHQFOG-AEFFLSMTSA-N 1 2 432.565 3.449 50 0 IGAALO Cc1c2ccc(OCC[NH+]3CCN(CCO)CC3)cc2oc(=O)c1-c1ccc(Cl)cc1 ZINC000095481168 569374078 /nfs/dbraw/zinc/37/40/78/569374078.db2.gz SBQSBCBAHXCCOA-UHFFFAOYSA-N 1 2 442.943 3.411 50 0 IGAALO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(C(=O)/C=C\c2ccc(Br)cc2)CC1 ZINC000096129884 569385906 /nfs/dbraw/zinc/38/59/06/569385906.db2.gz MREATZDQTJDLGQ-JEZWAEDTSA-N 1 2 434.378 3.008 50 0 IGAALO Cc1ccc2c(c1Br)C(=O)C(=O)N2CN1CC[NH+](Cc2ccccc2)CC1 ZINC000096299602 569392092 /nfs/dbraw/zinc/39/20/92/569392092.db2.gz HWSITKGBWKQEAO-UHFFFAOYSA-N 1 2 428.330 3.062 50 0 IGAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)COC)CC2)c1Cc1cccc(Cl)c1 ZINC000096316852 569392833 /nfs/dbraw/zinc/39/28/33/569392833.db2.gz RUZMFUOAGNBIDV-UHFFFAOYSA-N 1 2 428.964 3.456 50 0 IGAALO COc1ccc(CCCC(=O)N2CCN(c3ccc(C4=[NH+]NC(=O)C[C@H]4C)cc3)CC2)cc1 ZINC000096576778 569401539 /nfs/dbraw/zinc/40/15/39/569401539.db2.gz IDDDSHAKLQRFSB-LJQANCHMSA-N 1 2 448.567 3.227 50 0 IGAALO COc1cccc(N2CC[NH+](CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)c1 ZINC000057350620 569431338 /nfs/dbraw/zinc/43/13/38/569431338.db2.gz RNDWFTJGIQCZTD-UHFFFAOYSA-N 1 2 436.556 3.128 50 0 IGAALO Cc1nn(C)c2nc(C)c(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)cc12 ZINC000029760436 569432480 /nfs/dbraw/zinc/43/24/80/569432480.db2.gz PRUVEFLRVSPKDE-UHFFFAOYSA-N 1 2 427.936 3.075 50 0 IGAALO Cc1cccc(N2CC[NH+](CCNS(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)c1 ZINC000057628716 569440392 /nfs/dbraw/zinc/44/03/92/569440392.db2.gz RCHWPTRMHSJJLJ-UHFFFAOYSA-N 1 2 428.385 3.402 50 0 IGAALO CCOC(=O)C1=C(C[N@H+](C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)NC(=O)NC1 ZINC000057858417 569442036 /nfs/dbraw/zinc/44/20/36/569442036.db2.gz SJOSQRGJOLJGKS-INIZCTEOSA-N 1 2 436.512 3.062 50 0 IGAALO CCOC(=O)C1=C(C[N@@H+](C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)NC(=O)NC1 ZINC000057858417 569442037 /nfs/dbraw/zinc/44/20/37/569442037.db2.gz SJOSQRGJOLJGKS-INIZCTEOSA-N 1 2 436.512 3.062 50 0 IGAALO Cc1cc(N2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)CC2)nc(C(C)C)[nH+]1 ZINC000032461514 569461822 /nfs/dbraw/zinc/46/18/22/569461822.db2.gz LFZPMOLRCHGJIB-QGZVFWFLSA-N 1 2 441.963 3.264 50 0 IGAALO C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2cn3ccccc3[nH+]2)c1 ZINC000008709560 569470843 /nfs/dbraw/zinc/47/08/43/569470843.db2.gz BZBRYVFXOLRMOO-KRWDZBQOSA-N 1 2 446.532 3.404 50 0 IGAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O ZINC000040023568 569482735 /nfs/dbraw/zinc/48/27/35/569482735.db2.gz YZFOIQAILZGRPV-UHFFFAOYSA-N 1 2 440.459 3.251 50 0 IGAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000008892975 569483605 /nfs/dbraw/zinc/48/36/05/569483605.db2.gz XQOZVRPNJBALIS-UHFFFAOYSA-N 1 2 430.537 3.256 50 0 IGAALO COc1ccc(-c2nnc(SCC(=O)NCc3cc[nH+]c(N4CCCC4)c3)o2)cc1 ZINC000040052554 569484554 /nfs/dbraw/zinc/48/45/54/569484554.db2.gz LDFWUZVKHMLKTD-UHFFFAOYSA-N 1 2 425.514 3.149 50 0 IGAALO COc1ccc2c(C)c(CCC(=O)N(CC[NH+]3CCOCC3)C3CCCC3)c(=O)oc2c1 ZINC000040074548 569486284 /nfs/dbraw/zinc/48/62/84/569486284.db2.gz AFICDTHJESAORX-UHFFFAOYSA-N 1 2 442.556 3.146 50 0 IGAALO O=C(CCCc1nc2ccccc2s1)N1CCC2(CC1)NC(=O)C1(CCCCC1)[NH2+]2 ZINC000040152717 569493483 /nfs/dbraw/zinc/49/34/83/569493483.db2.gz ULPWXOZAQRPDDH-UHFFFAOYSA-N 1 2 426.586 3.360 50 0 IGAALO CSc1ccccc1NC(=O)C[N@H+](C)Cc1cc(=O)n2cc(Br)ccc2n1 ZINC000009245314 569515248 /nfs/dbraw/zinc/51/52/48/569515248.db2.gz KMBRRPIYJSSQKA-UHFFFAOYSA-N 1 2 447.358 3.249 50 0 IGAALO CSc1ccccc1NC(=O)C[N@@H+](C)Cc1cc(=O)n2cc(Br)ccc2n1 ZINC000009245314 569515249 /nfs/dbraw/zinc/51/52/49/569515249.db2.gz KMBRRPIYJSSQKA-UHFFFAOYSA-N 1 2 447.358 3.249 50 0 IGAALO O=C(c1ccccc1)N1CSC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000069947685 569525059 /nfs/dbraw/zinc/52/50/59/569525059.db2.gz GKCIXOCIQZDJOJ-HXUWFJFHSA-N 1 2 429.973 3.200 50 0 IGAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(CN2CCOCC2)cc1 ZINC000009547564 569546398 /nfs/dbraw/zinc/54/63/98/569546398.db2.gz PBKWDIBQPTWJEN-JOCHJYFZSA-N 1 2 437.540 3.066 50 0 IGAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(CN2CCOCC2)cc1 ZINC000009547564 569546399 /nfs/dbraw/zinc/54/63/99/569546399.db2.gz PBKWDIBQPTWJEN-JOCHJYFZSA-N 1 2 437.540 3.066 50 0 IGAALO NC(=O)c1c2c(sc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc3c(c1)OCCCO3)CCC2 ZINC000009683652 569560419 /nfs/dbraw/zinc/56/04/19/569560419.db2.gz WSCPWSYAENRAFD-MRXNPFEDSA-N 1 2 441.553 3.273 50 0 IGAALO NC(=O)c1c2c(sc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc3c(c1)OCCCO3)CCC2 ZINC000009683652 569560420 /nfs/dbraw/zinc/56/04/20/569560420.db2.gz WSCPWSYAENRAFD-MRXNPFEDSA-N 1 2 441.553 3.273 50 0 IGAALO CCS(=O)(=O)c1cccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(F)cc3s2)c1 ZINC000009707940 569561756 /nfs/dbraw/zinc/56/17/56/569561756.db2.gz BPUBINWTQVDOMO-UHFFFAOYSA-N 1 2 435.546 3.437 50 0 IGAALO CC(=O)Nc1cccc(NC(=O)COc2coc(C[N@@H+]3CCc4ccccc4C3)cc2=O)c1 ZINC000010166361 569578243 /nfs/dbraw/zinc/57/82/43/569578243.db2.gz YRXMWBHLEIHQBL-UHFFFAOYSA-N 1 2 447.491 3.174 50 0 IGAALO CC(=O)Nc1cccc(NC(=O)COc2coc(C[N@H+]3CCc4ccccc4C3)cc2=O)c1 ZINC000010166361 569578244 /nfs/dbraw/zinc/57/82/44/569578244.db2.gz YRXMWBHLEIHQBL-UHFFFAOYSA-N 1 2 447.491 3.174 50 0 IGAALO NC(=O)c1cccc(C[N@@H+]2Cc3ccccc3C[C@H]2C(=O)NCCc2ccc(F)cc2)c1 ZINC000071852388 569582531 /nfs/dbraw/zinc/58/25/31/569582531.db2.gz GSYZSOHAMJMCMR-DEOSSOPVSA-N 1 2 431.511 3.210 50 0 IGAALO NC(=O)c1cccc(C[N@H+]2Cc3ccccc3C[C@H]2C(=O)NCCc2ccc(F)cc2)c1 ZINC000071852388 569582532 /nfs/dbraw/zinc/58/25/32/569582532.db2.gz GSYZSOHAMJMCMR-DEOSSOPVSA-N 1 2 431.511 3.210 50 0 IGAALO CCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(C(C)C)C1=O ZINC000016570862 569586856 /nfs/dbraw/zinc/58/68/56/569586856.db2.gz BNRGRTYQBMAVNA-UHFFFAOYSA-O 1 2 437.907 3.227 50 0 IGAALO Cc1cccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NCc3ccccc3)co2)c1 ZINC000036082844 569587832 /nfs/dbraw/zinc/58/78/32/569587832.db2.gz SCTCHSGGFDGPGG-UHFFFAOYSA-N 1 2 448.567 3.247 50 0 IGAALO CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)o1 ZINC000006577283 132277803 /nfs/dbraw/zinc/27/78/03/132277803.db2.gz BXGVSWPUZPIBFF-UHFFFAOYSA-N 1 2 439.537 3.173 50 0 IGAALO CCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CC[NH+](CC)CC3)cc21 ZINC000009118972 132304641 /nfs/dbraw/zinc/30/46/41/132304641.db2.gz WSRIYZZLSDFWDS-UHFFFAOYSA-N 1 2 443.544 3.135 50 0 IGAALO Cc1cc(N2CCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)nc(C(C)C)[nH+]1 ZINC000011077705 132337169 /nfs/dbraw/zinc/33/71/69/132337169.db2.gz JTJQBRPUVRWKSO-GOSISDBHSA-N 1 2 425.558 3.060 50 0 IGAALO Cc1ccc(OCC(=O)NCC[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1 ZINC000012976387 132341112 /nfs/dbraw/zinc/34/11/12/132341112.db2.gz FWODJZGMEXUKPJ-UHFFFAOYSA-N 1 2 436.478 3.034 50 0 IGAALO CC(C)(C)c1ccc(-c2nc(CN3CCOCC3)cc(C[NH+]3CCOCC3)c2O)cc1 ZINC000022016435 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COCc1nn2c(ncc3c(=O)n(CCc4c[nH]c[nH+]4)ccc32)c1-c1ccc(Cl)cc1 ZINC000040397847 556639996 /nfs/dbraw/zinc/63/99/96/556639996.db2.gz YLEZGQXABPYHFG-UHFFFAOYSA-N 1 2 434.887 3.477 50 0 IGAALO O=C(COc1ccc(Br)cc1F)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000016830849 556645231 /nfs/dbraw/zinc/64/52/31/556645231.db2.gz NRJKVFMLRMJPET-SFHVURJKSA-N 1 2 437.309 3.157 50 0 IGAALO Cc1ccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)s1 ZINC000019147342 556706793 /nfs/dbraw/zinc/70/67/93/556706793.db2.gz FFDAISVWVXKQRC-IBGZPJMESA-N 1 2 426.586 3.433 50 0 IGAALO O=C(CC[NH+]1CCOCC1)Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2 ZINC000080340211 556739105 /nfs/dbraw/zinc/73/91/05/556739105.db2.gz ZCLADDXEUQLFLT-UHFFFAOYSA-N 1 2 430.888 3.003 50 0 IGAALO O=C(C[NH+]1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc32)CC1)N1CCCC1 ZINC000058138000 556760777 /nfs/dbraw/zinc/76/07/77/556760777.db2.gz HWHLWRONIAOOOY-UHFFFAOYSA-N 1 2 425.533 3.242 50 0 IGAALO CCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000019772026 556913130 /nfs/dbraw/zinc/91/31/30/556913130.db2.gz DEKMGVZQOOXCLR-JOCHJYFZSA-N 1 2 425.504 3.459 50 0 IGAALO COc1ccccc1N1CC[NH+]([C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000019782500 556913739 /nfs/dbraw/zinc/91/37/39/556913739.db2.gz JGVLHJCSWJPRDY-GOSISDBHSA-N 1 2 434.323 3.456 50 0 IGAALO O=S(=O)(c1cccc2nonc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019834647 556927588 /nfs/dbraw/zinc/92/75/88/556927588.db2.gz HYYHQNZLYOJHEZ-UHFFFAOYSA-N 1 2 434.521 3.319 50 0 IGAALO Cc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2 ZINC000019913648 556943638 /nfs/dbraw/zinc/94/36/38/556943638.db2.gz QALULPBPXAQUPC-SFHVURJKSA-N 1 2 446.507 3.342 50 0 IGAALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1cccc(Br)c1 ZINC000019929086 556947156 /nfs/dbraw/zinc/94/71/56/556947156.db2.gz WXFAZLQPBIGAMT-UHFFFAOYSA-N 1 2 434.359 3.408 50 0 IGAALO COc1ccc([C@@H]2NC3=[NH+]CN(Cc4ccco4)CN3c3nc4ccccc4n32)cc1OC ZINC000020101763 556980568 /nfs/dbraw/zinc/98/05/68/556980568.db2.gz PMKFXTWBLJFWDN-JOCHJYFZSA-N 1 2 444.495 3.390 50 0 IGAALO Cc1nn(C)cc1C[NH+]1CCN(C(=O)Nc2ccc(Br)cc2Cl)CC1 ZINC000020296059 557006265 /nfs/dbraw/zinc/00/62/65/557006265.db2.gz UBRBNINVTBBGTO-UHFFFAOYSA-N 1 2 426.746 3.494 50 0 IGAALO CCC(NC1CC[NH+](Cc2ccccc2)CC1)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000020323893 557007752 /nfs/dbraw/zinc/00/77/52/557007752.db2.gz LYWVCODDEUUHKZ-QURGRASLSA-N 1 2 432.524 3.188 50 0 IGAALO COc1ccc(C)cc1NC(=O)CN1CC[NH+](Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000020357178 557011044 /nfs/dbraw/zinc/01/10/44/557011044.db2.gz UKXMGSXXWXWXOF-UHFFFAOYSA-N 1 2 435.524 3.175 50 0 IGAALO COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@H+](C)C3 ZINC000020436188 557016609 /nfs/dbraw/zinc/01/66/09/557016609.db2.gz XTLQPJNWJJSGTD-UHFFFAOYSA-N 1 2 435.958 3.354 50 0 IGAALO COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@H+](C)C3 ZINC000020436188 557016611 /nfs/dbraw/zinc/01/66/11/557016611.db2.gz XTLQPJNWJJSGTD-UHFFFAOYSA-N 1 2 435.958 3.354 50 0 IGAALO C[C@@H]1CN(C[C@@H]2CCC[N@@H+]2CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)C[C@@H](C)O1 ZINC000048261486 557049460 /nfs/dbraw/zinc/04/94/60/557049460.db2.gz MOVRQWLGYIFOQN-KNKQGSTJSA-N 1 2 437.588 3.262 50 0 IGAALO C[C@@H]1CN(C[C@@H]2CCC[N@H+]2CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)C[C@@H](C)O1 ZINC000048261486 557049465 /nfs/dbraw/zinc/04/94/65/557049465.db2.gz MOVRQWLGYIFOQN-KNKQGSTJSA-N 1 2 437.588 3.262 50 0 IGAALO CCOc1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc(Cl)s4)CC3)C2=O)cc1 ZINC000022931652 557050124 /nfs/dbraw/zinc/05/01/24/557050124.db2.gz QVWZKNQITOKHDJ-SFHVURJKSA-N 1 2 433.961 3.250 50 0 IGAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3cccc(Cl)c3Cl)CC2)C1 ZINC000022932926 557050811 /nfs/dbraw/zinc/05/08/11/557050811.db2.gz FKGKONGTEUBEMG-HZPDHXFCSA-N 1 2 441.403 3.054 50 0 IGAALO C[C@@H]1CN(c2ccc(CNC(=O)CCc3nnc(-c4ccsc4)o3)c[nH+]2)C[C@@H](C)O1 ZINC000048275954 557056363 /nfs/dbraw/zinc/05/63/63/557056363.db2.gz WOOVXHNLCRZVSF-HUUCEWRRSA-N 1 2 427.530 3.056 50 0 IGAALO CCN(CC)c1ccc(NC(=O)N2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)cn1 ZINC000048354974 557073716 /nfs/dbraw/zinc/07/37/16/557073716.db2.gz RZPVVOYNDHQMFQ-UHFFFAOYSA-N 1 2 425.533 3.049 50 0 IGAALO CCOc1ccc(C(=O)N[C@H](C(=O)N2CC[NH+](Cc3ccsc3)CC2)C(C)C)cc1 ZINC000023241114 557076624 /nfs/dbraw/zinc/07/66/24/557076624.db2.gz CQDBPQLDESCBFF-NRFANRHFSA-N 1 2 429.586 3.246 50 0 IGAALO O=C([C@@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000048990515 557083661 /nfs/dbraw/zinc/08/36/61/557083661.db2.gz WRRGVTBBLQJRHK-OAQYLSRUSA-N 1 2 428.540 3.104 50 0 IGAALO CCc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/[NH+](C)C)C1 ZINC000049693974 557117692 /nfs/dbraw/zinc/11/76/92/557117692.db2.gz COFAIRKLYGAFQP-QIXNEVBVSA-N 1 2 446.573 3.117 50 0 IGAALO O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023873240 557121844 /nfs/dbraw/zinc/12/18/44/557121844.db2.gz XCTGTOSMSNCQDB-XMMPIXPASA-N 1 2 428.536 3.287 50 0 IGAALO O=C(Cn1c2ccccc2nc1-c1cscn1)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000023983034 557129481 /nfs/dbraw/zinc/12/94/81/557129481.db2.gz XPKMHIVRKLLEGF-FQEVSTJZSA-N 1 2 447.564 3.350 50 0 IGAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)[C@H]2CCCN2C(=O)c2cccs2)CC1 ZINC000023990037 557130259 /nfs/dbraw/zinc/13/02/59/557130259.db2.gz RBBZPWKITBWOJH-LJQANCHMSA-N 1 2 427.570 3.014 50 0 IGAALO O=C(c1ccc(I)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024136001 557138113 /nfs/dbraw/zinc/13/81/13/557138113.db2.gz ZMQXZMTTZDACNO-UHFFFAOYSA-N 1 2 448.304 3.184 50 0 IGAALO O=C(Nc1ccccc1)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)CC1 ZINC000024301742 557143563 /nfs/dbraw/zinc/14/35/63/557143563.db2.gz IQLPDMYYZCXSKL-UHFFFAOYSA-N 1 2 448.567 3.210 50 0 IGAALO O=C(Cn1c2ccccc2nc1SC(F)F)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024379773 557145585 /nfs/dbraw/zinc/14/55/85/557145585.db2.gz DFZMZYSNQREOLM-UHFFFAOYSA-N 1 2 446.523 3.500 50 0 IGAALO Cc1cc(=O)c(C(=O)Nc2ccc(-n3cc[nH+]c3)nc2)nn1-c1ccccc1C(F)(F)F ZINC000024903502 557178076 /nfs/dbraw/zinc/17/80/76/557178076.db2.gz KQBYQWYXAXWOLL-UHFFFAOYSA-N 1 2 440.385 3.393 50 0 IGAALO CC(=O)NCCc1ccc(-c2csc(NC(=O)c3ccc(-n4cc[nH+]c4)nc3)n2)cc1 ZINC000024927927 557180563 /nfs/dbraw/zinc/18/05/63/557180563.db2.gz LDMXWAGKOTWXEY-UHFFFAOYSA-N 1 2 432.509 3.322 50 0 IGAALO CC[N@H+](CCCNC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C)c1ccccc1 ZINC000024987222 557186441 /nfs/dbraw/zinc/18/64/41/557186441.db2.gz DODZPUQFCLLCIA-UHFFFAOYSA-N 1 2 434.466 3.335 50 0 IGAALO CC[N@@H+](CCCNC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C)c1ccccc1 ZINC000024987222 557186443 /nfs/dbraw/zinc/18/64/43/557186443.db2.gz DODZPUQFCLLCIA-UHFFFAOYSA-N 1 2 434.466 3.335 50 0 IGAALO CC[N@H+](CCCNC(=O)[C@@H]1CS[C@@H](Cc2ccc(F)cc2)C(=O)N1)c1ccccc1 ZINC000025605239 557218345 /nfs/dbraw/zinc/21/83/45/557218345.db2.gz VRZRDLNAJYUKOR-SFTDATJTSA-N 1 2 429.561 3.001 50 0 IGAALO CC[N@@H+](CCCNC(=O)[C@@H]1CS[C@@H](Cc2ccc(F)cc2)C(=O)N1)c1ccccc1 ZINC000025605239 557218348 /nfs/dbraw/zinc/21/83/48/557218348.db2.gz VRZRDLNAJYUKOR-SFTDATJTSA-N 1 2 429.561 3.001 50 0 IGAALO Cc1cc(C)c(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c(C)c1 ZINC000018049054 557233648 /nfs/dbraw/zinc/23/36/48/557233648.db2.gz UDXHUBQBSMOAIG-LJQANCHMSA-N 1 2 440.569 3.343 50 0 IGAALO COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CC[N@H+](Cc2ccc(C)o2)C3)cc1 ZINC000014540227 557340572 /nfs/dbraw/zinc/34/05/72/557340572.db2.gz ZNKQIKUTRCVUDS-UHFFFAOYSA-N 1 2 434.540 3.486 50 0 IGAALO COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CC[N@@H+](Cc2ccc(C)o2)C3)cc1 ZINC000014540227 557340574 /nfs/dbraw/zinc/34/05/74/557340574.db2.gz ZNKQIKUTRCVUDS-UHFFFAOYSA-N 1 2 434.540 3.486 50 0 IGAALO CCC(N[C@@H](C)CCC[NH+](CC)CC)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100190839 557363852 /nfs/dbraw/zinc/36/38/52/557363852.db2.gz DSMVVDSJUBKSED-JVMRMLDLSA-N 1 2 430.549 3.042 50 0 IGAALO CCc1[nH+]c(C2CC2)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1ccc(F)cc1 ZINC000104412113 557455782 /nfs/dbraw/zinc/45/57/82/557455782.db2.gz AQLYUHLGYVAJOR-UHFFFAOYSA-N 1 2 432.565 3.118 50 0 IGAALO OC[C@@H]1CCCN1c1cc(N2CCO[C@H](c3cc(F)c(Cl)cc3Cl)C2)[nH+]cn1 ZINC000225413739 557720004 /nfs/dbraw/zinc/72/00/04/557720004.db2.gz APLVRJOYADCOGV-SJCJKPOMSA-N 1 2 427.307 3.462 50 0 IGAALO OC[C@@H]1CCCN1c1cc(N2CCO[C@H](c3cc(F)c(Cl)cc3Cl)C2)nc[nH+]1 ZINC000225413739 557720005 /nfs/dbraw/zinc/72/00/05/557720005.db2.gz APLVRJOYADCOGV-SJCJKPOMSA-N 1 2 427.307 3.462 50 0 IGAALO CC(=O)N1CCc2[nH]c3ccc(C(=O)N4CC[NH+](Cc5cccc(F)c5)CC4)cc3c2C1 ZINC000096363732 557784449 /nfs/dbraw/zinc/78/44/49/557784449.db2.gz KPROGHLSIHVHKT-UHFFFAOYSA-N 1 2 434.515 3.170 50 0 IGAALO O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CC[C@@H](Oc2ccc[nH+]c2N2CCCC2)C1 ZINC000242047962 557847324 /nfs/dbraw/zinc/84/73/24/557847324.db2.gz VROVITOSNQCWAY-CYBMUJFWSA-N 1 2 443.356 3.226 50 0 IGAALO O=C(CC[C@H]1CCCN(C(=O)c2ccc(F)c(F)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019147310 563022471 /nfs/dbraw/zinc/02/24/71/563022471.db2.gz CDUWBSIYKWRZEZ-GOSISDBHSA-N 1 2 442.510 3.341 50 0 IGAALO O=C(Nc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 ZINC000263616996 568777607 /nfs/dbraw/zinc/77/76/07/568777607.db2.gz LONSTHGTFXFOBA-HSZRJFAPSA-N 1 2 432.528 3.336 50 0 IGAALO COc1cc(F)cc(F)c1S(=O)(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1 ZINC000083881698 568784229 /nfs/dbraw/zinc/78/42/29/568784229.db2.gz UHHFKQFUXHIHDU-UHFFFAOYSA-N 1 2 431.892 3.179 50 0 IGAALO O=S(=O)(c1ccc(Cl)cc1)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)nn1 ZINC000085636826 568828547 /nfs/dbraw/zinc/82/85/47/568828547.db2.gz BKCJVMGKBYTIAP-UHFFFAOYSA-N 1 2 428.945 3.285 50 0 IGAALO CCc1c(C(=O)OC)sc2[nH]c(C[N@H+](C[C@@H](O)c3ccccc3)C3CC3)nc(=O)c12 ZINC000036206738 568972650 /nfs/dbraw/zinc/97/26/50/568972650.db2.gz PLSATSYXQFQXIX-MRXNPFEDSA-N 1 2 427.526 3.032 50 0 IGAALO CCc1c(C(=O)OC)sc2[nH]c(C[N@@H+](C[C@@H](O)c3ccccc3)C3CC3)nc(=O)c12 ZINC000036206738 568972651 /nfs/dbraw/zinc/97/26/51/568972651.db2.gz PLSATSYXQFQXIX-MRXNPFEDSA-N 1 2 427.526 3.032 50 0 IGAALO Cc1ccc(NC(=O)N2CC[NH+]([C@@H](C(=O)N3CCSCC3)C3CCCC3)CC2)cc1 ZINC000036310989 568996861 /nfs/dbraw/zinc/99/68/61/568996861.db2.gz JRJPEPMPURQSMO-OAQYLSRUSA-N 1 2 430.618 3.279 50 0 IGAALO CCOC(=O)C1CCN(C(=O)c2cc3c(n2C)CC[N@H+](Cc2ccc(F)cc2)C3)CC1 ZINC000065211046 569116427 /nfs/dbraw/zinc/11/64/27/569116427.db2.gz TUEXNDQGSSFDGU-UHFFFAOYSA-N 1 2 427.520 3.138 50 0 IGAALO CCOC(=O)C1CCN(C(=O)c2cc3c(n2C)CC[N@@H+](Cc2ccc(F)cc2)C3)CC1 ZINC000065211046 569116428 /nfs/dbraw/zinc/11/64/28/569116428.db2.gz TUEXNDQGSSFDGU-UHFFFAOYSA-N 1 2 427.520 3.138 50 0 IGAALO Cn1c(CNC(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)[nH+]cn3)C2)nc2ccccc21 ZINC000065245330 569121680 /nfs/dbraw/zinc/12/16/80/569121680.db2.gz IIJNANILQFJDDX-KRWDZBQOSA-N 1 2 433.560 3.251 50 0 IGAALO Cn1c(CNC(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)nc[nH+]3)C2)nc2ccccc21 ZINC000065245330 569121682 /nfs/dbraw/zinc/12/16/82/569121682.db2.gz IIJNANILQFJDDX-KRWDZBQOSA-N 1 2 433.560 3.251 50 0 IGAALO COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)N[C@@H](C)C[NH+]4CCOCC4)c32)cc1 ZINC000036618975 569124532 /nfs/dbraw/zinc/12/45/32/569124532.db2.gz FRXPJYINRCWQBL-HNNXBMFYSA-N 1 2 436.512 3.226 50 0 IGAALO NC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1Cl ZINC000170617477 569147376 /nfs/dbraw/zinc/14/73/76/569147376.db2.gz YONNBSOGUFNMNA-SFHVURJKSA-N 1 2 442.368 3.385 50 0 IGAALO NC(=O)[C@@H]1CCC[N@H+]1Cc1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1Cl ZINC000170617477 569147377 /nfs/dbraw/zinc/14/73/77/569147377.db2.gz YONNBSOGUFNMNA-SFHVURJKSA-N 1 2 442.368 3.385 50 0 IGAALO COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](C)[NH+]3CCSCC3)ccc2C)cc1 ZINC000089651314 569160661 /nfs/dbraw/zinc/16/06/61/569160661.db2.gz DINSNPZQCQUOEH-MRXNPFEDSA-N 1 2 449.598 3.180 50 0 IGAALO O=C(CN1CCN(c2cc(NCC3CC3)[nH+]cn2)CC1)Nc1ccccc1C(F)(F)F ZINC000089813299 569165137 /nfs/dbraw/zinc/16/51/37/569165137.db2.gz MGVYDCWEEFIBDR-UHFFFAOYSA-N 1 2 434.466 3.078 50 0 IGAALO Cc1cc(C)n(Cc2cccc(C(=O)N3C[C@@H]4[C@H](C3)OCC[N@@H+]4Cc3ccccc3)c2)n1 ZINC000252480716 569186345 /nfs/dbraw/zinc/18/63/45/569186345.db2.gz CDZCVMSMKICPMQ-RPBOFIJWSA-N 1 2 430.552 3.274 50 0 IGAALO Cc1cc(C)n(Cc2cccc(C(=O)N3C[C@@H]4[C@H](C3)OCC[N@H+]4Cc3ccccc3)c2)n1 ZINC000252480716 569186346 /nfs/dbraw/zinc/18/63/46/569186346.db2.gz CDZCVMSMKICPMQ-RPBOFIJWSA-N 1 2 430.552 3.274 50 0 IGAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCSCC1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000253396595 569264565 /nfs/dbraw/zinc/26/45/65/569264565.db2.gz DXZNTHRJHLSPKE-HNNXBMFYSA-N 1 2 427.448 3.143 50 0 IGAALO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)[NH+]1CCSCC1 ZINC000002308922 569272219 /nfs/dbraw/zinc/27/22/19/569272219.db2.gz CJVIKLRUZUNZPE-JTQLQIEISA-N 1 2 426.336 3.093 50 0 IGAALO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1 ZINC000013057172 569308421 /nfs/dbraw/zinc/30/84/21/569308421.db2.gz URHWVEMNCVTZAT-HZPDHXFCSA-N 1 2 427.998 3.431 50 0 IGAALO C[N@@H+]1CCN(C(=O)Nc2ncc(-c3ccccc3)s2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000079076018 569324709 /nfs/dbraw/zinc/32/47/09/569324709.db2.gz OGJGMAAJUSCPLS-MRXNPFEDSA-N 1 2 431.562 3.483 50 0 IGAALO 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CCOC(=O)c1c(NC(=O)C[N@@H+](CC(N)=O)CC(C)C)sc(C)c1-c1ccccc1 ZINC000012849074 521406204 /nfs/dbraw/zinc/40/62/04/521406204.db2.gz BBHQCJAWWDECAH-UHFFFAOYSA-N 1 2 431.558 3.282 50 0 IGAALO CCOC(=O)c1c(NC(=O)C[N@H+](CC(N)=O)CC(C)C)sc(C)c1-c1ccccc1 ZINC000012849074 521406211 /nfs/dbraw/zinc/40/62/11/521406211.db2.gz BBHQCJAWWDECAH-UHFFFAOYSA-N 1 2 431.558 3.282 50 0 IGAALO CCN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2 ZINC000036032841 521532985 /nfs/dbraw/zinc/53/29/85/521532985.db2.gz BNGVHRPNLZVXAP-KRWDZBQOSA-N 1 2 447.523 3.053 50 0 IGAALO COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c1C ZINC000012785743 521750287 /nfs/dbraw/zinc/75/02/87/521750287.db2.gz OLZIOFRESJGHSM-KRWDZBQOSA-N 1 2 427.549 3.033 50 0 IGAALO C[N@H+](CC(=O)Nc1ccc(Br)cc1F)Cc1ccccc1N1CCOCC1 ZINC000012516761 522501716 /nfs/dbraw/zinc/50/17/16/522501716.db2.gz WXCGMCHCRNDXHB-UHFFFAOYSA-N 1 2 436.325 3.495 50 0 IGAALO C[N@@H+](CC(=O)Nc1ccc(Br)cc1F)Cc1ccccc1N1CCOCC1 ZINC000012516761 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1 2 438.638 3.090 50 0 IGAALO CCCCn1c(C[N@@H+](C)C[C@@H]2CC(=O)N(CC)C2)cnc1S(=O)(=O)C1CCCCC1 ZINC000015062237 556490491 /nfs/dbraw/zinc/49/04/91/556490491.db2.gz WTUKFSWINVSICP-SFHVURJKSA-N 1 2 438.638 3.090 50 0 IGAALO O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCC[N@H+](Cc2cccnc2)CC1 ZINC000015074176 556498092 /nfs/dbraw/zinc/49/80/92/556498092.db2.gz RQQZSYHFNDLXBQ-UHFFFAOYSA-N 1 2 428.439 3.275 50 0 IGAALO O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCC[N@@H+](Cc2cccnc2)CC1 ZINC000015074176 556498094 /nfs/dbraw/zinc/49/80/94/556498094.db2.gz RQQZSYHFNDLXBQ-UHFFFAOYSA-N 1 2 428.439 3.275 50 0 IGAALO O=C(NCc1ccc(N2CCCC2=O)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000032891562 556519131 /nfs/dbraw/zinc/51/91/31/556519131.db2.gz AUJYIBZDWYURIX-UHFFFAOYSA-N 1 2 426.948 3.494 50 0 IGAALO COc1ccc(-c2cc3nc(C)cc(N4CCN(c5cccc[nH+]5)CC4)n3n2)cc1OC ZINC000015670884 556541999 /nfs/dbraw/zinc/54/19/99/556541999.db2.gz IAONNXZACSYXSA-UHFFFAOYSA-N 1 2 430.512 3.444 50 0 IGAALO O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000015767600 556549141 /nfs/dbraw/zinc/54/91/41/556549141.db2.gz SFUUVVCSKOVOMT-UHFFFAOYSA-N 1 2 444.457 3.219 50 0 IGAALO O=C(NC(=S)NC[C@H](c1cccs1)[NH+]1CCOCC1)C12CC3CC(CC(C3)C1)C2 ZINC000015905935 556562506 /nfs/dbraw/zinc/56/25/06/556562506.db2.gz FFHHUXQYXWCBMZ-DQYWGJDHSA-N 1 2 433.643 3.329 50 0 IGAALO C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000016045748 556579509 /nfs/dbraw/zinc/57/95/09/556579509.db2.gz KVEWUOFMPSNFMR-MRXNPFEDSA-N 1 2 444.582 3.212 50 0 IGAALO Cc1cc(N2CCN(C(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000016103268 556582981 /nfs/dbraw/zinc/58/29/81/556582981.db2.gz KYXPQWIQKZUZDH-GOSISDBHSA-N 1 2 444.967 3.010 50 0 IGAALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3Cl)nc2)CC1 ZINC000034858968 556584069 /nfs/dbraw/zinc/58/40/69/556584069.db2.gz SCPZFMFNCZXQJG-UHFFFAOYSA-N 1 2 446.754 3.226 50 0 IGAALO COc1ccc([C@H](NC(=O)CCNC(=O)c2ccc(Cl)cc2)c2[nH+]ccn2C)cc1 ZINC000016473583 556609923 /nfs/dbraw/zinc/60/99/23/556609923.db2.gz ATTHDEOERPOTOW-FQEVSTJZSA-N 1 2 426.904 3.108 50 0 IGAALO Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(O)cc1)N(CCC[NH+]1CCOCC1)C3=O ZINC000016741917 556635774 /nfs/dbraw/zinc/63/57/74/556635774.db2.gz OKSJRSTUURALBB-JOCHJYFZSA-N 1 2 434.492 3.075 50 0 IGAALO COc1ccccc1N1C(=O)C[C@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O ZINC000018142758 556684964 /nfs/dbraw/zinc/68/49/64/556684964.db2.gz PBLOFXYIUHWTFT-SFHVURJKSA-N 1 2 433.430 3.168 50 0 IGAALO Oc1cccc2c1C[C@@H]1C[C@H]2CN(c2nc(N3CCCCC3)[nH+]c(N3CCCCC3)n2)C1 ZINC000001074158 556690129 /nfs/dbraw/zinc/69/01/29/556690129.db2.gz DWBUQVMRBHLKPC-ZJOUEHCJSA-N 1 2 434.588 3.380 50 0 IGAALO Oc1cccc2c1C[C@@H]1C[C@H]2CN(c2nc(N3CCCCC3)nc(N3CCCCC3)[nH+]2)C1 ZINC000001074158 556690134 /nfs/dbraw/zinc/69/01/34/556690134.db2.gz DWBUQVMRBHLKPC-ZJOUEHCJSA-N 1 2 434.588 3.380 50 0 IGAALO O=C(c1nc2sccn2c1C[N@@H+]1CCC[C@H](OCc2ccccn2)C1)N1CCCC1 ZINC000055182523 556736906 /nfs/dbraw/zinc/73/69/06/556736906.db2.gz KQOFZFDKVPJUCH-SFHVURJKSA-N 1 2 425.558 3.208 50 0 IGAALO O=C(c1nc2sccn2c1C[N@H+]1CCC[C@H](OCc2ccccn2)C1)N1CCCC1 ZINC000055182523 556736909 /nfs/dbraw/zinc/73/69/09/556736909.db2.gz KQOFZFDKVPJUCH-SFHVURJKSA-N 1 2 425.558 3.208 50 0 IGAALO COc1ccccc1N(CCC(N)=O)C(=O)C[N@@H+]1CCC[C@H]1Cc1c(F)cccc1Cl ZINC000057985003 556750216 /nfs/dbraw/zinc/75/02/16/556750216.db2.gz WAYKODIYPWTSJS-INIZCTEOSA-N 1 2 447.938 3.403 50 0 IGAALO COc1ccccc1N(CCC(N)=O)C(=O)C[N@H+]1CCC[C@H]1Cc1c(F)cccc1Cl ZINC000057985003 556750217 /nfs/dbraw/zinc/75/02/17/556750217.db2.gz WAYKODIYPWTSJS-INIZCTEOSA-N 1 2 447.938 3.403 50 0 IGAALO CC[NH+]1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)CC1 ZINC000002459711 556761395 /nfs/dbraw/zinc/76/13/95/556761395.db2.gz XUSUSSHAIARWAH-UHFFFAOYSA-N 1 2 433.574 3.084 50 0 IGAALO CCOC(=O)c1cnn(-c2cccc(NC(=O)N3CC[NH+](Cc4ccco4)CC3)c2)c1C ZINC000058158898 556763545 /nfs/dbraw/zinc/76/35/45/556763545.db2.gz OGCLLHOFKAREKH-UHFFFAOYSA-N 1 2 437.500 3.300 50 0 IGAALO Cc1cn(C[NH+]2CCC(C(=O)Nc3ccccn3)CC2)c(=O)n1-c1ccc(Cl)cc1 ZINC000058315797 556780312 /nfs/dbraw/zinc/78/03/12/556780312.db2.gz NVHBQCZEEYPCSP-UHFFFAOYSA-N 1 2 425.920 3.304 50 0 IGAALO COc1ccc(Cl)cc1C(=O)N1CCC[N@@H+]([C@H]2CCN(Cc3ccccc3)C2=O)CC1 ZINC000097945163 556826766 /nfs/dbraw/zinc/82/67/66/556826766.db2.gz MBRXMLLPQGGVGC-NRFANRHFSA-N 1 2 441.959 3.298 50 0 IGAALO COc1ccc(Cl)cc1C(=O)N1CCC[N@H+]([C@H]2CCN(Cc3ccccc3)C2=O)CC1 ZINC000097945163 556826769 /nfs/dbraw/zinc/82/67/69/556826769.db2.gz MBRXMLLPQGGVGC-NRFANRHFSA-N 1 2 441.959 3.298 50 0 IGAALO O=C(c1ccc(N2CCCCS2(=O)=O)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019819700 556923155 /nfs/dbraw/zinc/92/31/55/556923155.db2.gz JWTYGEKTMGCILQ-UHFFFAOYSA-N 1 2 447.988 3.228 50 0 IGAALO O=C1C[C@H](c2ccccc2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21 ZINC000019899924 556941599 /nfs/dbraw/zinc/94/15/99/556941599.db2.gz AHTIEZJBCDPHQV-HXUWFJFHSA-N 1 2 442.519 3.440 50 0 IGAALO COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2ccc3[nH]c(C)[nH+]c3c2)C(C)C)c1 ZINC000097141542 556992759 /nfs/dbraw/zinc/99/27/59/556992759.db2.gz NTMNYDKIFQOLGF-NRFANRHFSA-N 1 2 425.485 3.386 50 0 IGAALO COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2ccc3[nH+]c(C)[nH]c3c2)C(C)C)c1 ZINC000097141542 556992761 /nfs/dbraw/zinc/99/27/61/556992761.db2.gz NTMNYDKIFQOLGF-NRFANRHFSA-N 1 2 425.485 3.386 50 0 IGAALO CCOC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000020283459 557005394 /nfs/dbraw/zinc/00/53/94/557005394.db2.gz MQMJAUDFXYYOQG-DEOSSOPVSA-N 1 2 448.567 3.297 50 0 IGAALO O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(F)c2)N1CCC[NH+]1CCOCC1 ZINC000020308079 557006569 /nfs/dbraw/zinc/00/65/69/557006569.db2.gz MUCLPPIOCNIKSD-NRFANRHFSA-N 1 2 440.446 3.339 50 0 IGAALO CC(=O)N[C@@H](C(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(C)C ZINC000023138177 557018655 /nfs/dbraw/zinc/01/86/55/557018655.db2.gz AHSLUYOXXUFELW-JOCHJYFZSA-N 1 2 429.511 3.359 50 0 IGAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=S)n(-c3cccc(C)c3)c1O)[NH2+]CC2 ZINC000017194880 557037408 /nfs/dbraw/zinc/03/74/08/557037408.db2.gz GRXGUAPXEFSIJC-LJQANCHMSA-N 1 2 425.510 3.161 50 0 IGAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3c(Cl)cccc3Cl)CC2)C1 ZINC000022932368 557050637 /nfs/dbraw/zinc/05/06/37/557050637.db2.gz RZIDRTHSFDYYSJ-HZPDHXFCSA-N 1 2 441.403 3.054 50 0 IGAALO O=C(NCCc1ccccc1F)C1CC[NH+](Cn2c(=O)oc3ccc(Cl)cc32)CC1 ZINC000048289120 557054451 /nfs/dbraw/zinc/05/44/51/557054451.db2.gz FYXZPLPWOBSUHX-UHFFFAOYSA-N 1 2 431.895 3.415 50 0 IGAALO Cc1c(Cl)cccc1NC(=O)CNC(=O)C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1 ZINC000023053395 557059872 /nfs/dbraw/zinc/05/98/72/557059872.db2.gz SZPREEZNGIBDHQ-INIZCTEOSA-N 1 2 435.977 3.446 50 0 IGAALO Cc1c(Cl)cccc1NC(=O)CNC(=O)C[N@H+](Cc1cccs1)C[C@@H]1CCCO1 ZINC000023053395 557059876 /nfs/dbraw/zinc/05/98/76/557059876.db2.gz SZPREEZNGIBDHQ-INIZCTEOSA-N 1 2 435.977 3.446 50 0 IGAALO Cc1ncc(C[N@@H+](C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 ZINC000048324174 557064944 /nfs/dbraw/zinc/06/49/44/557064944.db2.gz KZJRNPBIIRWOBE-HNNXBMFYSA-N 1 2 436.603 3.085 50 0 IGAALO Cc1ncc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 ZINC000048324174 557064947 /nfs/dbraw/zinc/06/49/47/557064947.db2.gz KZJRNPBIIRWOBE-HNNXBMFYSA-N 1 2 436.603 3.085 50 0 IGAALO Cc1ccc(-c2nnc(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)o2)s1 ZINC000023128743 557065824 /nfs/dbraw/zinc/06/58/24/557065824.db2.gz UDIDIYNEOAIWKK-UHFFFAOYSA-N 1 2 440.525 3.112 50 0 IGAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C)cc2C)C1 ZINC000049693998 557117960 /nfs/dbraw/zinc/11/79/60/557117960.db2.gz NPDAXDPWFDKHPP-KSEUIEODSA-N 1 2 446.573 3.172 50 0 IGAALO Cc1sc2nc(CN3CCOCC3)nc(Sc3nnc(C[NH+]4CCCC4)o3)c2c1C ZINC000023967781 557128036 /nfs/dbraw/zinc/12/80/36/557128036.db2.gz FWRSREHSRNXREQ-UHFFFAOYSA-N 1 2 446.602 3.270 50 0 IGAALO CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024137238 557138309 /nfs/dbraw/zinc/13/83/09/557138309.db2.gz VATUOOZELZBDCD-DEOSSOPVSA-N 1 2 431.536 3.230 50 0 IGAALO O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1CC[NH+]1CCOCC1 ZINC000025357871 557205967 /nfs/dbraw/zinc/20/59/67/557205967.db2.gz WBMJMAAOMOOYGF-DEOSSOPVSA-N 1 2 434.565 3.446 50 0 IGAALO C[C@H](NC(=O)CNC(=O)c1ccccc1Br)c1ccc(-n2cc[nH+]c2)cc1 ZINC000018048703 557233622 /nfs/dbraw/zinc/23/36/22/557233622.db2.gz CFFYYPIFALYADB-AWEZNQCLSA-N 1 2 427.302 3.242 50 0 IGAALO O=C(C[NH+]1CCC(O)CC1)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 ZINC000026372231 557240219 /nfs/dbraw/zinc/24/02/19/557240219.db2.gz FLGAGRAXKHVZCJ-HXUWFJFHSA-N 1 2 432.446 3.244 50 0 IGAALO COC(=O)C[C@H]1c2cc3ccccc3nc2Oc2cc(C)n(CCc3c[nH+]c[nH]3)c(=O)c21 ZINC000604404253 557246995 /nfs/dbraw/zinc/24/69/95/557246995.db2.gz MFKNHUINSPATLR-KRWDZBQOSA-N 1 2 430.464 3.471 50 0 IGAALO COC(=O)C[C@H]1c2cc3ccccc3nc2Oc2cc(C)n(CCc3c[nH]c[nH+]3)c(=O)c21 ZINC000604404253 557246996 /nfs/dbraw/zinc/24/69/96/557246996.db2.gz 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LUAHGHRWLSCOHP-UHFFFAOYSA-N 1 2 440.382 3.426 50 0 IGAALO COc1ccccc1[C@@H](NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)c1[nH+]ccn1C ZINC000032842422 556427894 /nfs/dbraw/zinc/42/78/94/556427894.db2.gz RPPZPNQMYHFWBU-JOCHJYFZSA-N 1 2 434.540 3.362 50 0 IGAALO Cc1cc(N2CCN(C(=O)[C@@]34CCC(=O)N3c3ccccc3S4)CC2)nc(C(C)C)[nH+]1 ZINC000032845082 556429268 /nfs/dbraw/zinc/42/92/68/556429268.db2.gz FCAHLJLFUHAIAW-QHCPKHFHSA-N 1 2 437.569 3.186 50 0 IGAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000028726284 556459886 /nfs/dbraw/zinc/45/98/86/556459886.db2.gz YSVQTPFHCYELFW-MRXNPFEDSA-N 1 2 449.473 3.257 50 0 IGAALO COc1cccc([C@H](NC(=O)CCc2c(C)nc3cc(C)nn3c2C)c2[nH+]ccn2C)c1 ZINC000029094529 556467378 /nfs/dbraw/zinc/46/73/78/556467378.db2.gz RRYXVMOBNPMIPD-QHCPKHFHSA-N 1 2 432.528 3.235 50 0 IGAALO COc1cc(OC)cc([C@H](NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)c2[nH+]ccn2C)c1 ZINC000029132087 556468038 /nfs/dbraw/zinc/46/80/38/556468038.db2.gz RBXFAHRPBAVVBS-HXOBKFHXSA-N 1 2 448.523 3.234 50 0 IGAALO COc1cccc(CNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)c1 ZINC000014979305 556469817 /nfs/dbraw/zinc/46/98/17/556469817.db2.gz UQTPQKYLFGDFHY-VWLOTQADSA-N 1 2 443.547 3.369 50 0 IGAALO COc1cccc(CNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)c1 ZINC000014979305 556469823 /nfs/dbraw/zinc/46/98/23/556469823.db2.gz UQTPQKYLFGDFHY-VWLOTQADSA-N 1 2 443.547 3.369 50 0 IGAALO COc1cc2c3c(c1)C(C[NH+]1CCN(c4ccccc4F)CC1)=CC(C)(C)N3C(=O)C2=O ZINC000409417619 556641961 /nfs/dbraw/zinc/64/19/61/556641961.db2.gz JRHWLUAXQYZERN-UHFFFAOYSA-N 1 2 435.499 3.361 50 0 IGAALO Cc1c(Cl)cccc1NC(=O)[C@@H](C)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000011719634 556644799 /nfs/dbraw/zinc/64/47/99/556644799.db2.gz LJDFXOLWKLNPSV-CQSZACIVSA-N 1 2 442.006 3.480 50 0 IGAALO Cn1ccnc1C[NH+]1CCC(C(=O)Nc2cc(-c3ccccc3Br)[nH]n2)CC1 ZINC000058162092 556765698 /nfs/dbraw/zinc/76/56/98/556765698.db2.gz KGSAJRMZBABDLA-UHFFFAOYSA-N 1 2 443.349 3.423 50 0 IGAALO NC(=O)c1c(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)sc2c1CCCC2 ZINC000058172510 556768565 /nfs/dbraw/zinc/76/85/65/556768565.db2.gz OCQPYRBMDBQENZ-AWEZNQCLSA-N 1 2 433.599 3.407 50 0 IGAALO NC(=O)c1c(NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)sc2c1CCCC2 ZINC000058172510 556768566 /nfs/dbraw/zinc/76/85/66/556768566.db2.gz OCQPYRBMDBQENZ-AWEZNQCLSA-N 1 2 433.599 3.407 50 0 IGAALO Cc1cc(=O)c(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cn1C ZINC000072402435 556815665 /nfs/dbraw/zinc/81/56/65/556815665.db2.gz QDODFCYGALWFJE-UHFFFAOYSA-N 1 2 431.536 3.006 50 0 IGAALO COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)c(OC)c1 ZINC000015955510 556880568 /nfs/dbraw/zinc/88/05/68/556880568.db2.gz JVQXUZLBJSBYEW-FGCOXFRFSA-N 1 2 428.529 3.281 50 0 IGAALO COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)c(OC)c1 ZINC000015955510 556880570 /nfs/dbraw/zinc/88/05/70/556880570.db2.gz JVQXUZLBJSBYEW-FGCOXFRFSA-N 1 2 428.529 3.281 50 0 IGAALO O=S(=O)(c1ccc2nc(N3CCN(c4cccc[nH+]4)CC3)ccc2c1)N1CCCCC1 ZINC000033250458 556891419 /nfs/dbraw/zinc/89/14/19/556891419.db2.gz KJJIFHBCNVKMDK-UHFFFAOYSA-N 1 2 437.569 3.131 50 0 IGAALO O=C(NCC[NH+]1CCOCC1)c1cnn2c1nc(-c1ccccc1)cc2-c1ccccc1 ZINC000019774391 556913500 /nfs/dbraw/zinc/91/35/00/556913500.db2.gz CYKXQALDDRWUIC-UHFFFAOYSA-N 1 2 427.508 3.125 50 0 IGAALO CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1[S@@]2=O ZINC000019792461 556915505 /nfs/dbraw/zinc/91/55/05/556915505.db2.gz NYOJHGXUDYJBFZ-WJOKGBTCSA-N 1 2 443.525 3.122 50 0 IGAALO COc1cc(C(C)=O)ccc1OC[C@@H](O)C[NH+]1CCN(c2cccc(Cl)c2C)CC1 ZINC000019857255 556931444 /nfs/dbraw/zinc/93/14/44/556931444.db2.gz WITVZJINOAUVGM-IBGZPJMESA-N 1 2 432.948 3.422 50 0 IGAALO CC1CCN(C(=O)C2CC[NH+]([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)CC1 ZINC000019877486 556936145 /nfs/dbraw/zinc/93/61/45/556936145.db2.gz SHZLFCGDJCVQOC-LJQANCHMSA-N 1 2 435.927 3.082 50 0 IGAALO O=C1C[C@H](c2ccco2)Cc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ncc21 ZINC000019899896 556941705 /nfs/dbraw/zinc/94/17/05/556941705.db2.gz VZZRMQOYCQGPPW-QGZVFWFLSA-N 1 2 432.480 3.033 50 0 IGAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2 ZINC000020113319 556986939 /nfs/dbraw/zinc/98/69/39/556986939.db2.gz BDZSUSNIRXKIHX-UHFFFAOYSA-N 1 2 445.972 3.041 50 0 IGAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4cccc(F)c4)CC3)c2c1 ZINC000020177537 556995684 /nfs/dbraw/zinc/99/56/84/556995684.db2.gz CSKOEXJIPGNMKI-UHFFFAOYSA-N 1 2 439.487 3.087 50 0 IGAALO COc1cc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2ccncc2)cc(OC)c1 ZINC000020228126 557000976 /nfs/dbraw/zinc/00/09/76/557000976.db2.gz LQUDDMDCBCXSNT-UHFFFAOYSA-N 1 2 430.574 3.020 50 0 IGAALO O=C(NCc1ccc(F)cc1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023105367 557000975 /nfs/dbraw/zinc/00/09/75/557000975.db2.gz HPMPUGMMFPEHPW-UHFFFAOYSA-N 1 2 431.511 3.376 50 0 IGAALO O=C(/C=C\C1=Cc2cc(Cl)ccc2OC1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000096925269 557006222 /nfs/dbraw/zinc/00/62/22/557006222.db2.gz QPNDRMXJUPJQJF-YVMONPNESA-N 1 2 443.975 3.219 50 0 IGAALO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccs2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308335 557006625 /nfs/dbraw/zinc/00/66/25/557006625.db2.gz GBBYRCXYMOFJTM-FQEVSTJZSA-N 1 2 440.521 3.131 50 0 IGAALO CCN1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000023181044 557045086 /nfs/dbraw/zinc/04/50/86/557045086.db2.gz AYZDKTKDPGAAMZ-HRAATJIYSA-N 1 2 447.601 3.271 50 0 IGAALO C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000022928565 557049035 /nfs/dbraw/zinc/04/90/35/557049035.db2.gz FWSJBSHKJHWAFG-GOSISDBHSA-N 1 2 438.597 3.061 50 0 IGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)n2nc(C)cc2C)cn3C2CC2)CC1 ZINC000051364374 557059082 /nfs/dbraw/zinc/05/90/82/557059082.db2.gz HWLSNEQMKKBULN-UHFFFAOYSA-N 1 2 437.519 3.119 50 0 IGAALO COc1cccc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2CC(C)(C)[NH+]2CCOCC2)c1OC ZINC000048309131 557059544 /nfs/dbraw/zinc/05/95/44/557059544.db2.gz YVHBMFMJJRIIQL-JTHBVZDNSA-N 1 2 440.540 3.146 50 0 IGAALO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(-n4cc[nH+]c4)c(F)c3)C2)s1 ZINC000048312454 557066881 /nfs/dbraw/zinc/06/68/81/557066881.db2.gz IWIYDSYNEFOWRE-HNNXBMFYSA-N 1 2 448.545 3.421 50 0 IGAALO COc1ccccc1CNC(=O)C[N@H+](Cc1ccco1)Cc1ccc(C(=O)NC2CC2)cc1 ZINC000023146263 557068593 /nfs/dbraw/zinc/06/85/93/557068593.db2.gz SXJWHICVBJOPHY-UHFFFAOYSA-N 1 2 447.535 3.499 50 0 IGAALO COc1ccccc1CNC(=O)C[N@@H+](Cc1ccco1)Cc1ccc(C(=O)NC2CC2)cc1 ZINC000023146263 557068595 /nfs/dbraw/zinc/06/85/95/557068595.db2.gz SXJWHICVBJOPHY-UHFFFAOYSA-N 1 2 447.535 3.499 50 0 IGAALO O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000023251619 557078593 /nfs/dbraw/zinc/07/85/93/557078593.db2.gz CDGYHHIIFNYBKY-UHFFFAOYSA-N 1 2 436.556 3.048 50 0 IGAALO COc1ccc(-c2nnc(SCC(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)o2)cc1 ZINC000011329135 557091323 /nfs/dbraw/zinc/09/13/23/557091323.db2.gz CRXNUDUAMBVRPL-IBGZPJMESA-N 1 2 435.509 3.477 50 0 IGAALO O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(Cl)cc1 ZINC000033312925 557097694 /nfs/dbraw/zinc/09/76/94/557097694.db2.gz UKMKZOQMVGHQQQ-JOCHJYFZSA-N 1 2 448.954 3.425 50 0 IGAALO CCOc1ccc(C(=O)N[C@H](C(=O)N2CC[NH+](Cc3cccs3)CC2)C(C)C)cc1 ZINC000023735847 557111944 /nfs/dbraw/zinc/11/19/44/557111944.db2.gz XRKVGDVVZZODOR-NRFANRHFSA-N 1 2 429.586 3.246 50 0 IGAALO CCc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/[NH+](C)C)C2)c1 ZINC000049694024 557118089 /nfs/dbraw/zinc/11/80/89/557118089.db2.gz MTGHEECLSJPYEC-YLZCUGDYSA-N 1 2 446.573 3.117 50 0 IGAALO O=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023820084 557119319 /nfs/dbraw/zinc/11/93/19/557119319.db2.gz BQRRJCZMMCZLJU-UHFFFAOYSA-N 1 2 441.915 3.154 50 0 IGAALO O=C(c1cccc(I)c1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024136101 557138083 /nfs/dbraw/zinc/13/80/83/557138083.db2.gz QLMPDNXBTZEGBG-UHFFFAOYSA-N 1 2 448.304 3.184 50 0 IGAALO O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024137191 557138355 /nfs/dbraw/zinc/13/83/55/557138355.db2.gz OMTPHNPXJQTXRU-UHFFFAOYSA-N 1 2 436.487 3.088 50 0 IGAALO Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(O)c1)N(CCC[NH+]1CCOCC1)C3=O ZINC000024193031 557140478 /nfs/dbraw/zinc/14/04/78/557140478.db2.gz AOARXBPHTFRYEB-QFIPXVFZSA-N 1 2 434.492 3.075 50 0 IGAALO Cn1cc[nH+]c1[C@H](NC(=O)C[C@H](NC(N)=O)c1ccccc1Cl)c1ccccc1F ZINC000024440685 557146958 /nfs/dbraw/zinc/14/69/58/557146958.db2.gz GYSGQLTYDDTEEV-PKOBYXMFSA-N 1 2 429.883 3.218 50 0 IGAALO CCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)CC1 ZINC000024864118 557174911 /nfs/dbraw/zinc/17/49/11/557174911.db2.gz OKOUKKKEVSTKPE-HXUWFJFHSA-N 1 2 438.572 3.001 50 0 IGAALO CCOc1ccc(C(=O)N[C@@H](C(=O)N2CC[NH+](Cc3cccs3)CC2)C(C)C)cc1 ZINC000025637629 557220081 /nfs/dbraw/zinc/22/00/81/557220081.db2.gz XRKVGDVVZZODOR-OAQYLSRUSA-N 1 2 429.586 3.246 50 0 IGAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2CC(C)C)CC1 ZINC000025784416 557226820 /nfs/dbraw/zinc/22/68/20/557226820.db2.gz ZQMSQCCHDGCYLZ-KRWDZBQOSA-N 1 2 431.606 3.254 50 0 IGAALO 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O=C(NC[C@@H]1CCCC[N@@H+]1Cc1ccc(S(=O)(=O)N2CCCC2)o1)Nc1ccccc1 ZINC000058315858 556780394 /nfs/dbraw/zinc/78/03/94/556780394.db2.gz SKMXAVADCPPYEG-IBGZPJMESA-N 1 2 446.573 3.240 50 0 IGAALO O=C(NC[C@@H]1CCCC[N@H+]1Cc1ccc(S(=O)(=O)N2CCCC2)o1)Nc1ccccc1 ZINC000058315858 556780398 /nfs/dbraw/zinc/78/03/98/556780398.db2.gz SKMXAVADCPPYEG-IBGZPJMESA-N 1 2 446.573 3.240 50 0 IGAALO O=C(CCNC(=O)c1cc2c(s1)CCCCCC2)N1CCN(c2cccc[nH+]2)CC1 ZINC000058438531 556788380 /nfs/dbraw/zinc/78/83/80/556788380.db2.gz TVIVLCJZQGFVIK-UHFFFAOYSA-N 1 2 426.586 3.271 50 0 IGAALO COc1ccc(-c2noc(C[NH+]3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1OC ZINC000096845423 556847528 /nfs/dbraw/zinc/84/75/28/556847528.db2.gz MYZLTAVIDRATNC-UHFFFAOYSA-N 1 2 449.433 3.490 50 0 IGAALO COc1c2c(cc3c1[C@H](CNC(=O)CCc1cn(C)c4ccccc14)[N@H+](C)CC3)OCO2 ZINC000526052437 556850190 /nfs/dbraw/zinc/85/01/90/556850190.db2.gz FQHSDKNELNLXNI-FQEVSTJZSA-N 1 2 435.524 3.194 50 0 IGAALO COc1c2c(cc3c1[C@H](CNC(=O)CCc1cn(C)c4ccccc14)[N@@H+](C)CC3)OCO2 ZINC000526052437 556850192 /nfs/dbraw/zinc/85/01/92/556850192.db2.gz FQHSDKNELNLXNI-FQEVSTJZSA-N 1 2 435.524 3.194 50 0 IGAALO Cc1ccc(=O)n([C@@H](C(=O)c2ccc(F)cc2)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000019831558 556926774 /nfs/dbraw/zinc/92/67/74/556926774.db2.gz XQOPSAPMIYZCHW-DEOSSOPVSA-N 1 2 447.510 3.064 50 0 IGAALO CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@@H+](Cc1c(F)cccc1F)CC2 ZINC000019841916 556929868 /nfs/dbraw/zinc/92/98/68/556929868.db2.gz DNMXICDXTMKNSV-FQEVSTJZSA-N 1 2 429.471 3.335 50 0 IGAALO CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@H+](Cc1c(F)cccc1F)CC2 ZINC000019841916 556929870 /nfs/dbraw/zinc/92/98/70/556929870.db2.gz DNMXICDXTMKNSV-FQEVSTJZSA-N 1 2 429.471 3.335 50 0 IGAALO O=c1[nH]c2ccc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2o1 ZINC000019936408 556951231 /nfs/dbraw/zinc/95/12/31/556951231.db2.gz DVVFOZPLRGBXJE-UHFFFAOYSA-N 1 2 449.532 3.217 50 0 IGAALO O=C(C[C@@H](c1ccccc1)c1cc(Br)ccc1O)NCC[NH+]1CCOCC1 ZINC000020029135 556968092 /nfs/dbraw/zinc/96/80/92/556968092.db2.gz VMWSSHLPOKCYIQ-SFHVURJKSA-N 1 2 433.346 3.125 50 0 IGAALO COc1ccccc1[C@@H]1NC2=[NH+]CN(Cc3ccccn3)CN2c2nc3ccccc3n21 ZINC000020101487 556980375 /nfs/dbraw/zinc/98/03/75/556980375.db2.gz DUAPLBLEWKLOLR-JOCHJYFZSA-N 1 2 425.496 3.183 50 0 IGAALO CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000023107605 557002227 /nfs/dbraw/zinc/00/22/27/557002227.db2.gz TYQQVUKSZVKRPY-DEOSSOPVSA-N 1 2 447.535 3.367 50 0 IGAALO C[NH+]1CCN(C2(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)CCCCC2)CC1 ZINC000020426536 557015501 /nfs/dbraw/zinc/01/55/01/557015501.db2.gz DSJSBUZSMATFLB-UHFFFAOYSA-N 1 2 444.620 3.391 50 0 IGAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cc(C)n(-c4cc(C)on4)c3C)CC2)c1 ZINC000023150128 557029559 /nfs/dbraw/zinc/02/95/59/557029559.db2.gz NKIKAFBJNQBOGC-UHFFFAOYSA-N 1 2 438.528 3.366 50 0 IGAALO C[C@@H](C(=O)NC1CCCCC1)[NH+]1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000022931073 557050159 /nfs/dbraw/zinc/05/01/59/557050159.db2.gz DMRAYYZZDLQGEV-INIZCTEOSA-N 1 2 440.510 3.099 50 0 IGAALO O=C(Nc1ccc(-n2cc[nH+]c2)c(F)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000048290719 557055445 /nfs/dbraw/zinc/05/54/45/557055445.db2.gz JXXYMNAJRGWZFD-UHFFFAOYSA-N 1 2 440.456 3.335 50 0 IGAALO COc1cccc([C@H]2[C@H](Oc3ccccc3)C(=O)N2CC(C)(C)[NH+]2CCOCC2)c1OC ZINC000048309128 557059454 /nfs/dbraw/zinc/05/94/54/557059454.db2.gz YVHBMFMJJRIIQL-GMAHTHKFSA-N 1 2 440.540 3.146 50 0 IGAALO Cc1cc(S(=O)(=O)N2CCC[C@H]2C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)ccc1Br ZINC000048302580 557063998 /nfs/dbraw/zinc/06/39/98/557063998.db2.gz YNEXCMAMYJYDEU-XHSDSOJGSA-N 1 2 431.396 3.020 50 0 IGAALO Cc1cc(S(=O)(=O)N2CCC[C@H]2C[N@H+]2C[C@@H](C)O[C@@H](C)C2)ccc1Br ZINC000048302580 557064001 /nfs/dbraw/zinc/06/40/01/557064001.db2.gz YNEXCMAMYJYDEU-XHSDSOJGSA-N 1 2 431.396 3.020 50 0 IGAALO O=C(NCc1ccc(OCC(F)(F)F)cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023392616 557090300 /nfs/dbraw/zinc/09/03/00/557090300.db2.gz FHGAEWIBUSOTOE-UHFFFAOYSA-N 1 2 437.462 3.459 50 0 IGAALO O=C1C[C@@H](SC(=S)N2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1ccccc1 ZINC000113481276 557110159 /nfs/dbraw/zinc/11/01/59/557110159.db2.gz YKBFPTGSHHZYLI-LJQANCHMSA-N 1 2 425.579 3.154 50 0 IGAALO O=C(CNC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000049544939 557111191 /nfs/dbraw/zinc/11/11/91/557111191.db2.gz TXZUCMCJCHXSKD-UHFFFAOYSA-N 1 2 431.496 3.344 50 0 IGAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000023762621 557114975 /nfs/dbraw/zinc/11/49/75/557114975.db2.gz WFWLRGLARAXWSR-HSZRJFAPSA-N 1 2 436.556 3.120 50 0 IGAALO O=C(c1ccc(OCc2cscn2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023882256 557123028 /nfs/dbraw/zinc/12/30/28/557123028.db2.gz WMZUHZKTOWTIBZ-UHFFFAOYSA-N 1 2 437.521 3.409 50 0 IGAALO COc1cc(OC)cc([C@@H](NC(=O)CCc2nnc(-c3ccccc3)o2)c2[nH+]ccn2C)c1 ZINC000024023703 557131951 /nfs/dbraw/zinc/13/19/51/557131951.db2.gz QPOMUSWFWIPZKM-JOCHJYFZSA-N 1 2 447.495 3.326 50 0 IGAALO CC(C)c1ccc(C[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 ZINC000024061096 557134578 /nfs/dbraw/zinc/13/45/78/557134578.db2.gz KQRNLCAJPCEWPR-UHFFFAOYSA-N 1 2 429.586 3.018 50 0 IGAALO O=C(c1ccccc1I)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024301960 557143526 /nfs/dbraw/zinc/14/35/26/557143526.db2.gz KTBJCUKBBFCCNF-UHFFFAOYSA-N 1 2 448.304 3.184 50 0 IGAALO Cn1cc[nH+]c1[C@@H](NC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl)c1ccccc1F ZINC000024440678 557146996 /nfs/dbraw/zinc/14/69/96/557146996.db2.gz GYSGQLTYDDTEEV-MJGOQNOKSA-N 1 2 429.883 3.218 50 0 IGAALO CS(=O)(=O)N1CC[NH+](Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 ZINC000024508785 557149506 /nfs/dbraw/zinc/14/95/06/557149506.db2.gz FIDWKGASFCNFLL-UHFFFAOYSA-N 1 2 430.961 3.270 50 0 IGAALO O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000024902663 557177671 /nfs/dbraw/zinc/17/76/71/557177671.db2.gz ZGJXVEYFURZFHW-UHFFFAOYSA-N 1 2 434.506 3.406 50 0 IGAALO CC(=O)N1CCc2cc(NC(=O)C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 ZINC000025785589 557226775 /nfs/dbraw/zinc/22/67/75/557226775.db2.gz DBCXIMZRCFPZBI-UHFFFAOYSA-N 1 2 446.473 3.375 50 0 IGAALO COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604418615 557250678 /nfs/dbraw/zinc/25/06/78/557250678.db2.gz KJACQKWZFVFKJH-SFHVURJKSA-N 1 2 427.526 3.245 50 0 IGAALO COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604418615 557250680 /nfs/dbraw/zinc/25/06/80/557250680.db2.gz KJACQKWZFVFKJH-SFHVURJKSA-N 1 2 427.526 3.245 50 0 IGAALO CCOC(=O)[C@@H]1CCC[N@@H+]([C@H](c2ccc(OC)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000102896673 557411230 /nfs/dbraw/zinc/41/12/30/557411230.db2.gz ZDKVNPOKYIWHDN-CRAIPNDOSA-N 1 2 444.557 3.432 50 0 IGAALO CCOC(=O)[C@@H]1CCC[N@H+]([C@H](c2ccc(OC)cc2)C2Sc3nc(CC)nn3C2=O)C1 ZINC000102896673 557411232 /nfs/dbraw/zinc/41/12/32/557411232.db2.gz ZDKVNPOKYIWHDN-CRAIPNDOSA-N 1 2 444.557 3.432 50 0 IGAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318369 557469902 /nfs/dbraw/zinc/46/99/02/557469902.db2.gz YKQLGOQBRWLBMW-XMMPIXPASA-N 1 2 448.567 3.215 50 0 IGAALO Cc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c[nH+]3)c3ccc(Cl)cc3)C2=O)cc1 ZINC000025180454 557529109 /nfs/dbraw/zinc/52/91/09/557529109.db2.gz SATCBIOSXZMWHB-FMQUCBEESA-N 1 2 449.898 3.198 50 0 IGAALO CCOc1ccc(-c2cc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)[nH]n2)cc1 ZINC000044765844 557537116 /nfs/dbraw/zinc/53/71/16/557537116.db2.gz HHIPIMYUEYDBHI-UHFFFAOYSA-N 1 2 437.519 3.167 50 0 IGAALO Cc1ccnc2nc(C(=O)N3CC[NH+](Cc4ccc(-c5cccc(F)c5)s4)CC3)nn21 ZINC000040072317 557684739 /nfs/dbraw/zinc/68/47/39/557684739.db2.gz DQPOBGMFLQCZIT-UHFFFAOYSA-N 1 2 436.516 3.258 50 0 IGAALO CC[NH+](CC)Cc1nc(C2(NS(=O)(=O)c3cc(F)cc(Cl)c3)CCCC2)no1 ZINC000241634569 557846598 /nfs/dbraw/zinc/84/65/98/557846598.db2.gz PNMXINBLOWTOCG-UHFFFAOYSA-N 1 2 430.933 3.452 50 0 IGAALO CC[C@@H](C)CC(=O)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](Cc3ccccc3OC)CC2)CC1 ZINC000299770203 568756547 /nfs/dbraw/zinc/75/65/47/568756547.db2.gz NVNWLGQVLLUTEO-IFMALSPDSA-N 1 2 441.616 3.404 50 0 IGAALO Cc1ccnc(Nc2cc(N3CCN(C(=O)[C@@H](C)Oc4ccccc4)CC3)[nH+]c(C)n2)c1 ZINC000090607937 568890735 /nfs/dbraw/zinc/89/07/35/568890735.db2.gz ZKYQEHMFEBIDJI-GOSISDBHSA-N 1 2 432.528 3.348 50 0 IGAALO COc1ccc(CC(=O)N2CCN(c3cc(Nc4cc(C)ccn4)nc(C)[nH+]3)CC2)cc1 ZINC000090607934 568890841 /nfs/dbraw/zinc/89/08/41/568890841.db2.gz DSKASASLUANNTM-UHFFFAOYSA-N 1 2 432.528 3.132 50 0 IGAALO C[C@@H](C(=O)NC[C@@H](c1ccccc1)C(C)(C)CO)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000089478496 568926546 /nfs/dbraw/zinc/92/65/46/568926546.db2.gz QVDHXIPBTGHFNA-CVDCTZTESA-N 1 2 427.564 3.255 50 0 IGAALO CC(=O)N1CCN(C(=O)c2coc(C[N@H+](Cc3ccccc3)Cc3ccc(C)cc3)n2)CC1 ZINC000036072224 568946076 /nfs/dbraw/zinc/94/60/76/568946076.db2.gz NXHIQEJNPGLVQR-UHFFFAOYSA-N 1 2 446.551 3.490 50 0 IGAALO CC(=O)N1CCN(C(=O)c2coc(C[N@@H+](Cc3ccccc3)Cc3ccc(C)cc3)n2)CC1 ZINC000036072224 568946077 /nfs/dbraw/zinc/94/60/77/568946077.db2.gz NXHIQEJNPGLVQR-UHFFFAOYSA-N 1 2 446.551 3.490 50 0 IGAALO O=C(c1ccccc1Cl)N1CC[NH+]([C@@H](C(=O)N2CCSCC2)C2CCCC2)CC1 ZINC000036251137 568984474 /nfs/dbraw/zinc/98/44/74/568984474.db2.gz GJYUVJLDAZEICE-HXUWFJFHSA-N 1 2 436.021 3.232 50 0 IGAALO CC[C@@H](C(=O)N1CC[NH+]([C@H](C(=O)N2CCSCC2)C2CCCC2)CC1)c1ccccc1 ZINC000036251229 568984615 /nfs/dbraw/zinc/98/46/15/568984615.db2.gz SZFFEXKCLJGSQX-PKTZIBPZSA-N 1 2 443.657 3.459 50 0 IGAALO COc1cc(OC)cc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC(C)C)C3CCCC3)CC2)c1 ZINC000036254599 568984680 /nfs/dbraw/zinc/98/46/80/568984680.db2.gz CABLZHOQXMYIQS-QHCPKHFHSA-N 1 2 445.604 3.183 50 0 IGAALO O=C(Cc1ccccc1)N1CC[NH+]([C@@H](C(=O)NCc2cccc(F)c2)C2CCCC2)CC1 ZINC000036254856 568984822 /nfs/dbraw/zinc/98/48/22/568984822.db2.gz OTMYGUDRKHSEPM-RUZDIDTESA-N 1 2 437.559 3.388 50 0 IGAALO O=C(Cc1ccccc1)N1CC[NH+]([C@H](C(=O)NCc2cccc(F)c2)C2CCCC2)CC1 ZINC000036254853 568984824 /nfs/dbraw/zinc/98/48/24/568984824.db2.gz OTMYGUDRKHSEPM-VWLOTQADSA-N 1 2 437.559 3.388 50 0 IGAALO CC[C@H](C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2c(OC)cccc2OC)CC1 ZINC000036254451 568984840 /nfs/dbraw/zinc/98/48/40/568984840.db2.gz FUPAYQPAENSYFO-FDDCHVKYSA-N 1 2 445.604 3.183 50 0 IGAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccn2C)CC1 ZINC000036341891 569079635 /nfs/dbraw/zinc/07/96/35/569079635.db2.gz LGFJTNNKIZYROD-JOCHJYFZSA-N 1 2 440.519 3.117 50 0 IGAALO CC[NH+]1CCN(C(=O)c2c(=O)n(-c3ccc(Cl)cc3)cc3c2CC(C)(C)CC3=O)CC1 ZINC000065000879 569086172 /nfs/dbraw/zinc/08/61/72/569086172.db2.gz VOOBQRNSBAGCHW-UHFFFAOYSA-N 1 2 441.959 3.424 50 0 IGAALO CCn1cc(CC[NH+]2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)c2cccnc21 ZINC000065164833 569112923 /nfs/dbraw/zinc/11/29/23/569112923.db2.gz IZRQDNQONYGBKI-UHFFFAOYSA-N 1 2 430.549 3.053 50 0 IGAALO COCC[NH+]=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1cc(OC)cc(OC)c1)C2 ZINC000065259888 569124895 /nfs/dbraw/zinc/12/48/95/569124895.db2.gz JOOPPHWMWRHHIC-XMMPIXPASA-N 1 2 438.528 3.070 50 0 IGAALO CCN(CC)C(=O)c1cc2c(s1)CC[C@@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)C2 ZINC000065272663 569129094 /nfs/dbraw/zinc/12/90/94/569129094.db2.gz UHDAAEFLCIOEGE-QGZVFWFLSA-N 1 2 426.586 3.079 50 0 IGAALO O=C(c1cc2c(s1)CC[C@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)C2)N1CCCCC1 ZINC000065272969 569129174 /nfs/dbraw/zinc/12/91/74/569129174.db2.gz AURZYTAUJBBFBK-SFHVURJKSA-N 1 2 438.597 3.223 50 0 IGAALO C[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)[N@@H+]1CCc2sccc2C1 ZINC000036647722 569130338 /nfs/dbraw/zinc/13/03/38/569130338.db2.gz JVVOWYNDGSCGAT-GFCCVEGCSA-N 1 2 427.979 3.037 50 0 IGAALO C[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)[N@H+]1CCc2sccc2C1 ZINC000036647722 569130340 /nfs/dbraw/zinc/13/03/40/569130340.db2.gz JVVOWYNDGSCGAT-GFCCVEGCSA-N 1 2 427.979 3.037 50 0 IGAALO O=C(NC1CCN(c2cccc[nH+]2)CC1)c1cnc2ccc(Br)cc2c1O ZINC000170594476 569141296 /nfs/dbraw/zinc/14/12/96/569141296.db2.gz UOPGQDGHDSSPGH-UHFFFAOYSA-N 1 2 427.302 3.497 50 0 IGAALO COc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000170624010 569148395 /nfs/dbraw/zinc/14/83/95/569148395.db2.gz KGYYVGJLJVXYHZ-JOCHJYFZSA-N 1 2 434.496 3.201 50 0 IGAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)c(OC)c1 ZINC000002100513 569179661 /nfs/dbraw/zinc/17/96/61/569179661.db2.gz JVQXUZLBJSBYEW-TUACAJSNSA-N 1 2 428.529 3.281 50 0 IGAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)c(OC)c1 ZINC000002100513 569179663 /nfs/dbraw/zinc/17/96/63/569179663.db2.gz JVQXUZLBJSBYEW-TUACAJSNSA-N 1 2 428.529 3.281 50 0 IGAALO O=C([C@@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CCC(Oc2cc[nH+]cc2)CC1 ZINC000253408550 569265555 /nfs/dbraw/zinc/26/55/55/569265555.db2.gz YCHGYPQXABMERW-OAHLLOKOSA-N 1 2 444.329 3.267 50 0 IGAALO N=C1N(CCN2CCOCC2)c2ccccc2[N@@H+]1CC(=O)c1ccc(C(F)(F)F)cc1 ZINC000253470671 569282464 /nfs/dbraw/zinc/28/24/64/569282464.db2.gz YFRPINFUHMKOFL-UHFFFAOYSA-N 1 2 432.446 3.156 50 0 IGAALO N=C1N(CCN2CCOCC2)c2ccccc2[N@H+]1CC(=O)c1ccc(C(F)(F)F)cc1 ZINC000253470671 569282465 /nfs/dbraw/zinc/28/24/65/569282465.db2.gz YFRPINFUHMKOFL-UHFFFAOYSA-N 1 2 432.446 3.156 50 0 IGAALO C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C(=O)NCc1ccc[nH+]c1N1CCCCC1 ZINC000078821930 569319326 /nfs/dbraw/zinc/31/93/26/569319326.db2.gz BPQAYAHAHHQFOG-FUHWJXTLSA-N 1 2 432.565 3.449 50 0 IGAALO CCOC(=O)N(C)c1ccc(NC(=O)C(=O)N[C@H](Cc2[nH+]ccn2C)c2ccccc2)cc1 ZINC000078948037 569320447 /nfs/dbraw/zinc/32/04/47/569320447.db2.gz ZCNUFGNEHOQMOF-HXUWFJFHSA-N 1 2 449.511 3.052 50 0 IGAALO CC(C)(C)OC(=O)C[N@@H+]1CCC[C@H]1COC(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2)C1 ZINC000078989311 569321498 /nfs/dbraw/zinc/32/14/98/569321498.db2.gz VAPYDXZLZYYLIV-CPJSRVTESA-N 1 2 444.572 3.278 50 0 IGAALO CC(C)(C)OC(=O)C[N@H+]1CCC[C@H]1COC(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2)C1 ZINC000078989311 569321499 /nfs/dbraw/zinc/32/14/99/569321499.db2.gz VAPYDXZLZYYLIV-CPJSRVTESA-N 1 2 444.572 3.278 50 0 IGAALO O=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000019808656 569329772 /nfs/dbraw/zinc/32/97/72/569329772.db2.gz LQWGQUYOADIHDO-SFHVURJKSA-N 1 2 432.293 3.042 50 0 IGAALO CCN1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)Cc2ccc(OC)c(OC)c2)CC1 ZINC000020288151 569359317 /nfs/dbraw/zinc/35/93/17/569359317.db2.gz KJUBAJCXUXYJIM-GAJHUEQPSA-N 1 2 431.602 3.191 50 0 IGAALO CC[NH+](CC)CCCNC(=O)CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000020644397 569374898 /nfs/dbraw/zinc/37/48/98/569374898.db2.gz WCBQDROGPUPMIY-UHFFFAOYSA-N 1 2 448.589 3.196 50 0 IGAALO C[N@H+](Cc1csc(-c2ccc(S(C)(=O)=O)cc2)n1)C1CCN(c2ncccn2)CC1 ZINC000095963705 569377195 /nfs/dbraw/zinc/37/71/95/569377195.db2.gz WOITWLMIWASSMI-UHFFFAOYSA-N 1 2 443.598 3.104 50 0 IGAALO C[N@@H+](Cc1csc(-c2ccc(S(C)(=O)=O)cc2)n1)C1CCN(c2ncccn2)CC1 ZINC000095963705 569377196 /nfs/dbraw/zinc/37/71/96/569377196.db2.gz WOITWLMIWASSMI-UHFFFAOYSA-N 1 2 443.598 3.104 50 0 IGAALO CCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NC(=O)c3ccc(C)cc3)ccc21 ZINC000096276480 569388542 /nfs/dbraw/zinc/38/85/42/569388542.db2.gz JZGYFHJSZLZQKC-UHFFFAOYSA-N 1 2 434.540 3.284 50 0 IGAALO CC(C)C[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(CC2CC2)C1=O ZINC000096279813 569389408 /nfs/dbraw/zinc/38/94/08/569389408.db2.gz NZJHYDUWABWYDP-LJQANCHMSA-N 1 2 440.009 3.077 50 0 IGAALO O=C(CN1CC[NH+]([C@@H](C(=O)N2CCCC2)c2ccccc2)CC1)Nc1ccccc1Cl ZINC000096309091 569392270 /nfs/dbraw/zinc/39/22/70/569392270.db2.gz UTNZHXWTWIZIET-HSZRJFAPSA-N 1 2 440.975 3.260 50 0 IGAALO CCc1[nH+]c(C2CC2)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1cccc(Cl)c1 ZINC000096316853 569392913 /nfs/dbraw/zinc/39/29/13/569392913.db2.gz ANJQMAVWAJWQLX-UHFFFAOYSA-N 1 2 434.993 3.242 50 0 IGAALO CCc1[nH+]c(C(C)C)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1ccccc1F ZINC000096316806 569392923 /nfs/dbraw/zinc/39/29/23/569392923.db2.gz VDMHHGLBGUNKNK-UHFFFAOYSA-N 1 2 434.581 3.364 50 0 IGAALO Cc1ccc(-c2noc(CN3CC[NH+]([C@@H](C)C(=O)NC[C@H](C)c4ccccc4)CC3)n2)cc1 ZINC000096941315 569402676 /nfs/dbraw/zinc/40/26/76/569402676.db2.gz HXERNWZAHRXKOF-SFTDATJTSA-N 1 2 447.583 3.471 50 0 IGAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2 ZINC000056896313 569427355 /nfs/dbraw/zinc/42/73/55/569427355.db2.gz JDLCXLZPLQGUPM-QFIPXVFZSA-N 1 2 448.498 3.243 50 0 IGAALO CSc1ccc(CN(C)C(=O)CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1 ZINC000029632482 569431591 /nfs/dbraw/zinc/43/15/91/569431591.db2.gz DZTYCNCCAXTKRC-UHFFFAOYSA-N 1 2 427.618 3.411 50 0 IGAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(Cc1ccco1)Cc1ccccc1 ZINC000029636492 569431657 /nfs/dbraw/zinc/43/16/57/569431657.db2.gz FIYXAQHRKSLEPA-UHFFFAOYSA-N 1 2 447.535 3.355 50 0 IGAALO CCOC(=O)C1C(C[N@@H+]2CCc3ccccc3C2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415488 569434015 /nfs/dbraw/zinc/43/40/15/569434015.db2.gz ZAVWFWOGADVNPA-HSZRJFAPSA-N 1 2 435.524 3.315 50 0 IGAALO CCOC(=O)C1C(C[N@H+]2CCc3ccccc3C2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415488 569434016 /nfs/dbraw/zinc/43/40/16/569434016.db2.gz ZAVWFWOGADVNPA-HSZRJFAPSA-N 1 2 435.524 3.315 50 0 IGAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415488 569434017 /nfs/dbraw/zinc/43/40/17/569434017.db2.gz ZAVWFWOGADVNPA-HSZRJFAPSA-N 1 2 435.524 3.315 50 0 IGAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415488 569434018 /nfs/dbraw/zinc/43/40/18/569434018.db2.gz ZAVWFWOGADVNPA-HSZRJFAPSA-N 1 2 435.524 3.315 50 0 IGAALO COc1ccc2c(c1)N1CCN(c3cccc[nH+]3)C[C@H]1[C@@H](C(=O)NCc1ccccc1)C2 ZINC000230128585 569438812 /nfs/dbraw/zinc/43/88/12/569438812.db2.gz ZUTWAZFLIBTDLI-UPVQGACJSA-N 1 2 428.536 3.274 50 0 IGAALO Cc1cc(NC(=O)c2ccco2)sc1C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000030310679 569441641 /nfs/dbraw/zinc/44/16/41/569441641.db2.gz XGUULCVLHYCQLP-UHFFFAOYSA-N 1 2 426.498 3.063 50 0 IGAALO O=C(C[N@H+]1CCCN(C(=O)Nc2cccc(Cl)c2)CC1)NC(=O)Nc1ccccc1 ZINC000058159153 569449066 /nfs/dbraw/zinc/44/90/66/569449066.db2.gz CLVLTXSIGHMSKP-UHFFFAOYSA-N 1 2 429.908 3.228 50 0 IGAALO O=C(C[N@@H+]1CCCN(C(=O)Nc2cccc(Cl)c2)CC1)NC(=O)Nc1ccccc1 ZINC000058159153 569449067 /nfs/dbraw/zinc/44/90/67/569449067.db2.gz CLVLTXSIGHMSKP-UHFFFAOYSA-N 1 2 429.908 3.228 50 0 IGAALO Cc1cc(N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4Cl)C3)CC2)nc(C(C)C)[nH+]1 ZINC000031493819 569456552 /nfs/dbraw/zinc/45/65/52/569456552.db2.gz VKDIHOGBRJTHGJ-QGZVFWFLSA-N 1 2 441.963 3.264 50 0 IGAALO C[N@H+](CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1cnn(Cc2ccccc2)c1 ZINC000008879958 569481467 /nfs/dbraw/zinc/48/14/67/569481467.db2.gz WXRLDNINHVYTFJ-UHFFFAOYSA-N 1 2 435.919 3.236 50 0 IGAALO C[N@@H+](CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1cnn(Cc2ccccc2)c1 ZINC000008879958 569481468 /nfs/dbraw/zinc/48/14/68/569481468.db2.gz WXRLDNINHVYTFJ-UHFFFAOYSA-N 1 2 435.919 3.236 50 0 IGAALO COc1ccccc1[C@H](CNC(=O)c1cc(S(C)(=O)=O)ccc1Cl)[NH+]1CCCC1 ZINC000008880637 569481490 /nfs/dbraw/zinc/48/14/90/569481490.db2.gz QUSBSCQPVQBIAZ-IBGZPJMESA-N 1 2 436.961 3.319 50 0 IGAALO Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1Cc1cn2cc(Cl)ccc2[nH+]1 ZINC000039990656 569482305 /nfs/dbraw/zinc/48/23/05/569482305.db2.gz JXUIACDVQDJHMN-QFIPXVFZSA-N 1 2 434.931 3.463 50 0 IGAALO Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000040141630 569491785 /nfs/dbraw/zinc/49/17/85/569491785.db2.gz MKERLPFBHKMGMD-UHFFFAOYSA-N 1 2 447.461 3.383 50 0 IGAALO CC[C@H](C)[N@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)Cc1ccc(OC)cc1OC ZINC000245329130 569504099 /nfs/dbraw/zinc/50/40/99/569504099.db2.gz QYAYIAWVLDBPRZ-QFBILLFUSA-N 1 2 431.533 3.401 50 0 IGAALO CC[C@H](C)[N@@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)Cc1ccc(OC)cc1OC ZINC000245329130 569504100 /nfs/dbraw/zinc/50/41/00/569504100.db2.gz QYAYIAWVLDBPRZ-QFBILLFUSA-N 1 2 431.533 3.401 50 0 IGAALO C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009201658 569511179 /nfs/dbraw/zinc/51/11/79/569511179.db2.gz DDIZMYSCGDKNQO-FUHWJXTLSA-N 1 2 444.582 3.212 50 0 IGAALO CC[NH+]1CCN(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(OC)cc2)CC1 ZINC000009265388 569517370 /nfs/dbraw/zinc/51/73/70/569517370.db2.gz MWYPRIJAQZHSPU-UHFFFAOYSA-N 1 2 437.496 3.237 50 0 IGAALO O=C(NCc1csc(-c2ccccc2)n1)C1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000070638069 569548933 /nfs/dbraw/zinc/54/89/33/569548933.db2.gz JTSSQPDRJLBKSU-UHFFFAOYSA-N 1 2 445.552 3.319 50 0 IGAALO O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccc(-n3cc[nH+]c3)nn2)CC1 ZINC000070641042 569549045 /nfs/dbraw/zinc/54/90/45/569549045.db2.gz JKSFZHWLIDZJEZ-UHFFFAOYSA-N 1 2 447.724 3.041 50 0 IGAALO C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009607972 569552066 /nfs/dbraw/zinc/55/20/66/569552066.db2.gz ZXJQJJDYHVITSV-CQSZACIVSA-N 1 2 444.944 3.457 50 0 IGAALO O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009637367 569554812 /nfs/dbraw/zinc/55/48/12/569554812.db2.gz YTSMABGVNJEMKT-UHFFFAOYSA-N 1 2 440.598 3.101 50 0 IGAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(CCCOC)C1=O ZINC000036027992 569587834 /nfs/dbraw/zinc/58/78/34/569587834.db2.gz PIOFEYFMAOJJJY-XLIONFOSSA-N 1 2 448.633 3.067 50 0 IGAALO CCOc1ccc([C@H](C2Sc3nc(CC)nn3C2=O)[NH+]2CCC3(CC2)OCCO3)cc1 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ZINC000013041433 556447544 /nfs/dbraw/zinc/44/75/44/556447544.db2.gz MLQJFQPPDNJOJG-UHFFFAOYSA-N 1 2 447.988 3.083 50 0 IGAALO CCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(c4ccc(F)cc4)CC3)C2)nc[nH+]1 ZINC000065245070 556451282 /nfs/dbraw/zinc/45/12/82/556451282.db2.gz XAGBULAUUPJPNO-LJQANCHMSA-N 1 2 440.567 3.393 50 0 IGAALO CCNc1cc(N2CCC[C@H](CCC(=O)N3CCN(c4ccc(F)cc4)CC3)C2)[nH+]cn1 ZINC000065245070 556451291 /nfs/dbraw/zinc/45/12/91/556451291.db2.gz XAGBULAUUPJPNO-LJQANCHMSA-N 1 2 440.567 3.393 50 0 IGAALO O=C(/C=C/c1ccc(F)cc1)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000014993426 556476242 /nfs/dbraw/zinc/47/62/42/556476242.db2.gz GAKHTZSCQHAUQI-MECCDNJOSA-N 1 2 448.542 3.211 50 0 IGAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1)c1ccc(Cl)cc1 ZINC000030615769 556499592 /nfs/dbraw/zinc/49/95/92/556499592.db2.gz QDRXHXKTMIPRJL-VQIMIIECSA-N 1 2 426.904 3.425 50 0 IGAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1)c1ccc(Cl)cc1 ZINC000030615773 556499674 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442.491 3.227 50 0 IGAALO O=C(c1cnc2ccc(F)cc2c1N1CCN(c2cccc[nH+]2)CC1)N1CCSCC1 ZINC000072328426 556725516 /nfs/dbraw/zinc/72/55/16/556725516.db2.gz FRBIHICGKJTMNO-UHFFFAOYSA-N 1 2 437.544 3.285 50 0 IGAALO O=c1cc(C[NH+]2CCN(c3ccccc3Cl)CC2)nc2ccc(Br)cn12 ZINC000058169759 556767698 /nfs/dbraw/zinc/76/76/98/556767698.db2.gz ZUORBBJTEDQFTE-UHFFFAOYSA-N 1 2 433.737 3.433 50 0 IGAALO CCn1cc(C[NH+]2CCN(C(=O)c3cc(C)nc4c3c(C)nn4-c3ccccc3)CC2)cn1 ZINC000019638688 556836412 /nfs/dbraw/zinc/83/64/12/556836412.db2.gz CMCAJAVCKPACBW-UHFFFAOYSA-N 1 2 443.555 3.212 50 0 IGAALO Cc1ccc(Nc2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)[nH+]c(C)n2)cc1 ZINC000096646347 556840100 /nfs/dbraw/zinc/84/01/00/556840100.db2.gz NGMMHTDOKZVPOS-UHFFFAOYSA-N 1 2 441.532 3.487 50 0 IGAALO CCOC(=O)CC1(NC(=O)N2CCN(c3[nH+]c4ccccc4n3C)CC2)CCCCC1 ZINC000033106539 556859261 /nfs/dbraw/zinc/85/92/61/556859261.db2.gz OTFXGDMLWIFABS-UHFFFAOYSA-N 1 2 427.549 3.061 50 0 IGAALO Cc1[nH+]cn(-c2cc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)ncn2)c1C 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3.335 50 0 IGAALO Cc1cccc(NC(=O)CN2CC[NH+]([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)c1C ZINC000022927152 557048896 /nfs/dbraw/zinc/04/88/96/557048896.db2.gz NGLJLPOPVYEBDT-VWLOTQADSA-N 1 2 434.584 3.223 50 0 IGAALO COc1ccc(CN2CC[NH+](CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1F ZINC000023248603 557078312 /nfs/dbraw/zinc/07/83/12/557078312.db2.gz JTTVPZQHNYJKNP-UHFFFAOYSA-N 1 2 439.575 3.433 50 0 IGAALO CCC[NH+]1CCN(S(=O)(=O)c2ccccc2-c2nc(-c3cccc(F)c3)no2)CC1 ZINC000033307171 557086527 /nfs/dbraw/zinc/08/65/27/557086527.db2.gz XMQVWWYHZUMVCW-UHFFFAOYSA-N 1 2 430.505 3.259 50 0 IGAALO O=C(CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)o1)Nc1cccc2nsnc21 ZINC000049028974 557088580 /nfs/dbraw/zinc/08/85/80/557088580.db2.gz LTWAQAIREMTOFZ-UHFFFAOYSA-N 1 2 437.510 3.467 50 0 IGAALO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000023608509 557101020 /nfs/dbraw/zinc/10/10/20/557101020.db2.gz LOYXEKZWPXXLPR-UHFFFAOYSA-N 1 2 431.521 3.391 50 0 IGAALO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000023608509 557101024 /nfs/dbraw/zinc/10/10/24/557101024.db2.gz LOYXEKZWPXXLPR-UHFFFAOYSA-N 1 2 431.521 3.391 50 0 IGAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(NC(=O)c4ccco4)cc3)CC2)cc1 ZINC000023641297 557102105 /nfs/dbraw/zinc/10/21/05/557102105.db2.gz XMQBCRRNFVNHOO-UHFFFAOYSA-N 1 2 449.507 3.377 50 0 IGAALO Cc1ccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCSCC5)nc4)no3)CC2)cc1 ZINC000049409745 557104918 /nfs/dbraw/zinc/10/49/18/557104918.db2.gz HDTLIFOMGWMAPG-UHFFFAOYSA-N 1 2 436.585 3.315 50 0 IGAALO O=C([C@@H](c1ccccc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 ZINC000023701418 557107572 /nfs/dbraw/zinc/10/75/72/557107572.db2.gz UXRBVJVSJNZHKG-OAQYLSRUSA-N 1 2 433.474 3.428 50 0 IGAALO O=C(NC[C@@H](c1cccs1)[NH+]1CCOCC1)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000023805474 557117072 /nfs/dbraw/zinc/11/70/72/557117072.db2.gz PWROETOROSNMMD-FQEVSTJZSA-N 1 2 442.585 3.182 50 0 IGAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(Cl)cc1N1CCCC1=O ZINC000023819280 557119004 /nfs/dbraw/zinc/11/90/04/557119004.db2.gz IAQOUNQSDNIRFK-UHFFFAOYSA-N 1 2 427.932 3.229 50 0 IGAALO COc1ccc([C@@H](NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c2[nH+]ccn2C)cc1 ZINC000024025206 557132321 /nfs/dbraw/zinc/13/23/21/557132321.db2.gz JQYUCUGMTZVGRH-HSZRJFAPSA-N 1 2 435.480 3.069 50 0 IGAALO Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024379063 557145769 /nfs/dbraw/zinc/14/57/69/557145769.db2.gz ABSIVMXUAAQRFN-XMMPIXPASA-N 1 2 437.584 3.288 50 0 IGAALO COc1ccc(-c2noc(CN3CC[NH+](Cc4cccc(F)c4)CC3)n2)c(OC)c1OC ZINC000095501603 557157860 /nfs/dbraw/zinc/15/78/60/557157860.db2.gz WHRMGGZPGZBBLN-UHFFFAOYSA-N 1 2 442.491 3.219 50 0 IGAALO COc1ccc(/C=C/c2nc(-c3ccccc3O)n(CC[NH+]3CCOCC3)n2)cc1OC ZINC000016957148 557158811 /nfs/dbraw/zinc/15/88/11/557158811.db2.gz IYVJRBSNUIWEFD-CSKARUKUSA-N 1 2 436.512 3.171 50 0 IGAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=O)c3ccccc3Cl)CC2)N(C[C@H]2CCCO2)C1=O ZINC000245327956 557172848 /nfs/dbraw/zinc/17/28/48/557172848.db2.gz MBBPRXKCOICGRG-SQGPQFPESA-N 1 2 433.980 3.298 50 0 IGAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)c1Cc1ccc(Cl)cc1 ZINC000096317988 557199162 /nfs/dbraw/zinc/19/91/62/557199162.db2.gz WLKAKTJTUZARTP-GOSISDBHSA-N 1 2 428.964 3.277 50 0 IGAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000025329815 557204596 /nfs/dbraw/zinc/20/45/96/557204596.db2.gz VWCOWPYLFULASR-UHFFFAOYSA-N 1 2 447.988 3.083 50 0 IGAALO O=C(c1ccccc1)N1CSC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000069947687 557222289 /nfs/dbraw/zinc/22/22/89/557222289.db2.gz GKCIXOCIQZDJOJ-FQEVSTJZSA-N 1 2 429.973 3.200 50 0 IGAALO O=C(COCC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000018266051 557254475 /nfs/dbraw/zinc/25/44/75/557254475.db2.gz JAKJOENDRVGQCA-UHFFFAOYSA-N 1 2 446.507 3.178 50 0 IGAALO COCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3[nH]c(C(C)(C)C)[nH+]c3c2)cc1 ZINC000032465841 557313338 /nfs/dbraw/zinc/31/33/38/557313338.db2.gz FHMSKKPVAYLQMR-UHFFFAOYSA-N 1 2 430.530 3.037 50 0 IGAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CC[N@H+](Cc2ccc(F)cc2)C[C@@H]1C 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/nfs/dbraw/zinc/22/19/57/557221957.db2.gz KKAKIDIHKUVSPV-SFHVURJKSA-N 1 2 448.894 3.399 50 0 IGAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(Br)cc3F)CC2)cc1 ZINC000018121389 557240057 /nfs/dbraw/zinc/24/00/57/557240057.db2.gz JUCBSUWNANPZHT-UHFFFAOYSA-N 1 2 437.309 3.434 50 0 IGAALO CSc1nc(C)c(CCC(=O)NCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)[nH+]c2)c(C)n1 ZINC000040106833 557692530 /nfs/dbraw/zinc/69/25/30/557692530.db2.gz YACRHWFMSYBHBH-GASCZTMLSA-N 1 2 429.590 3.073 50 0 IGAALO C[NH+](C)[C@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(F)cc1F ZINC000238899388 557841653 /nfs/dbraw/zinc/84/16/53/557841653.db2.gz GDCPOSNVMOWPQH-GOSISDBHSA-N 1 2 429.423 3.424 50 0 IGAALO Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2cc[nH+]c2)c2ccccc21 ZINC000009435236 562971004 /nfs/dbraw/zinc/97/10/04/562971004.db2.gz DUZKGAKOQPCBNR-JWGURIENSA-N 1 2 427.508 3.352 50 0 IGAALO CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000015880127 568853949 /nfs/dbraw/zinc/85/39/49/568853949.db2.gz BUTLJRYMSOBORB-MRXNPFEDSA-N 1 2 448.614 3.337 50 0 IGAALO CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000015880127 568853950 /nfs/dbraw/zinc/85/39/50/568853950.db2.gz BUTLJRYMSOBORB-MRXNPFEDSA-N 1 2 448.614 3.337 50 0 IGAALO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)c(OC)c1 ZINC000015955509 568859598 /nfs/dbraw/zinc/85/95/98/568859598.db2.gz JVQXUZLBJSBYEW-AGILITTLSA-N 1 2 428.529 3.281 50 0 IGAALO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)c(OC)c1 ZINC000015955509 568859599 /nfs/dbraw/zinc/85/95/99/568859599.db2.gz JVQXUZLBJSBYEW-AGILITTLSA-N 1 2 428.529 3.281 50 0 IGAALO CC(=O)N[C@H](CC(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1)c1ccc(Cl)cc1 ZINC000016103487 568870579 /nfs/dbraw/zinc/87/05/79/568870579.db2.gz ACHJUWYKUWDGLE-HXUWFJFHSA-N 1 2 443.979 3.478 50 0 IGAALO Cc1ccc(Oc2cccc(C(=O)N3CCN(c4cc(-n5cccc5)nc[nH+]4)CC3)c2)nn1 ZINC000090607819 568890380 /nfs/dbraw/zinc/89/03/80/568890380.db2.gz DJXOOOVTTVMUQX-UHFFFAOYSA-N 1 2 441.495 3.120 50 0 IGAALO CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000023805912 568895536 /nfs/dbraw/zinc/89/55/36/568895536.db2.gz UCFDXIJUOKDXEZ-DHZHZOJOSA-N 1 2 441.597 3.188 50 0 IGAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(CC2CC2)C1=O ZINC000036029816 568943655 /nfs/dbraw/zinc/94/36/55/568943655.db2.gz JEEOHQXFXZEDEO-OXQOHEQNSA-N 1 2 430.618 3.441 50 0 IGAALO CCOc1ccc(C[N@H+](Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)[C@H](C)CC)cc1 ZINC000036063846 568945134 /nfs/dbraw/zinc/94/51/34/568945134.db2.gz JMZFBYRJVGXJNU-GOSISDBHSA-N 1 2 442.560 3.178 50 0 IGAALO CCOc1ccc(C[N@@H+](Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)[C@H](C)CC)cc1 ZINC000036063846 568945135 /nfs/dbraw/zinc/94/51/35/568945135.db2.gz JMZFBYRJVGXJNU-GOSISDBHSA-N 1 2 442.560 3.178 50 0 IGAALO CCc1c(C(=O)OC)sc2[nH]c(C[N@H+](C[C@H](O)c3ccccc3)C3CC3)nc(=O)c12 ZINC000036206737 568972739 /nfs/dbraw/zinc/97/27/39/568972739.db2.gz PLSATSYXQFQXIX-INIZCTEOSA-N 1 2 427.526 3.032 50 0 IGAALO CCc1c(C(=O)OC)sc2[nH]c(C[N@@H+](C[C@H](O)c3ccccc3)C3CC3)nc(=O)c12 ZINC000036206737 568972742 /nfs/dbraw/zinc/97/27/42/568972742.db2.gz PLSATSYXQFQXIX-INIZCTEOSA-N 1 2 427.526 3.032 50 0 IGAALO CCn1cc(CC[NH+]2CCN(S(=O)(=O)c3cc(C)cc(C)c3)CC2)c2cccnc21 ZINC000065164830 569112807 /nfs/dbraw/zinc/11/28/07/569112807.db2.gz IURPDGVXCANNCO-UHFFFAOYSA-N 1 2 426.586 3.222 50 0 IGAALO O=C(c1cc2c(s1)CCN(C(=O)c1ccccc1)C2)N1CCN(c2cccc[nH+]2)CC1 ZINC000065201229 569116232 /nfs/dbraw/zinc/11/62/32/569116232.db2.gz GRJQMFJFCDKPSM-UHFFFAOYSA-N 1 2 432.549 3.304 50 0 IGAALO CCOc1ccccc1N1CC[NH+](Cc2nc(-c3ccc(N4CCCC4)nc3)no2)CC1 ZINC000065215884 569116870 /nfs/dbraw/zinc/11/68/70/569116870.db2.gz LROKGAGNQBJCPD-UHFFFAOYSA-N 1 2 434.544 3.453 50 0 IGAALO COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(C[N@@H+]2CCc3ccccc3C2)cc(=O)c1O ZINC000524731473 569126501 /nfs/dbraw/zinc/12/65/01/569126501.db2.gz ZJVLATXTJGAQEE-NRFANRHFSA-N 1 2 435.476 3.304 50 0 IGAALO COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(C[N@H+]2CCc3ccccc3C2)cc(=O)c1O ZINC000524731473 569126502 /nfs/dbraw/zinc/12/65/02/569126502.db2.gz ZJVLATXTJGAQEE-NRFANRHFSA-N 1 2 435.476 3.304 50 0 IGAALO COCCN=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)c1cc(F)ccc1Cl)C2 ZINC000065265777 569127366 /nfs/dbraw/zinc/12/73/66/569127366.db2.gz MIDZMOQOHHMSIL-JOCHJYFZSA-N 1 2 430.911 3.133 50 0 IGAALO COc1ccc(OC)c2c1cc(C(=O)Nc1ccc(OCC[NH+]3CCOCC3)cc1)n2C ZINC000524734853 569127910 /nfs/dbraw/zinc/12/79/10/569127910.db2.gz FICCMJRVXODGIK-UHFFFAOYSA-N 1 2 439.512 3.159 50 0 IGAALO Cn1c(CNC(=O)CCC2CCN(c3cc(NC4CC4)[nH+]cn3)CC2)nc2ccccc21 ZINC000065274167 569128460 /nfs/dbraw/zinc/12/84/60/569128460.db2.gz QYQYLPIGPWENHB-UHFFFAOYSA-N 1 2 433.560 3.251 50 0 IGAALO Cn1c(CNC(=O)CCC2CCN(c3cc(NC4CC4)nc[nH+]3)CC2)nc2ccccc21 ZINC000065274167 569128461 /nfs/dbraw/zinc/12/84/61/569128461.db2.gz QYQYLPIGPWENHB-UHFFFAOYSA-N 1 2 433.560 3.251 50 0 IGAALO COc1cc(C)c(C)cc1S(=O)(=O)NCCCC[N@@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000036700415 569135292 /nfs/dbraw/zinc/13/52/92/569135292.db2.gz SDNVPFPSLITDNX-JOCHJYFZSA-N 1 2 432.586 3.444 50 0 IGAALO COc1cc(C)c(C)cc1S(=O)(=O)NCCCC[N@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000036700415 569135293 /nfs/dbraw/zinc/13/52/93/569135293.db2.gz SDNVPFPSLITDNX-JOCHJYFZSA-N 1 2 432.586 3.444 50 0 IGAALO CN(C)C(=O)c1ccc(NC(=O)C[N@H+]2[C@H](C(=O)OC(C)(C)C)C[C@@H]3CCCC[C@@H]32)cc1 ZINC000170599743 569142604 /nfs/dbraw/zinc/14/26/04/569142604.db2.gz DKUNDGCAEALTBH-IHPCNDPISA-N 1 2 429.561 3.302 50 0 IGAALO CN(C)C(=O)c1ccc(NC(=O)C[N@@H+]2[C@H](C(=O)OC(C)(C)C)C[C@@H]3CCCC[C@@H]32)cc1 ZINC000170599743 569142605 /nfs/dbraw/zinc/14/26/05/569142605.db2.gz DKUNDGCAEALTBH-IHPCNDPISA-N 1 2 429.561 3.302 50 0 IGAALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)cc1 ZINC000017050991 569171768 /nfs/dbraw/zinc/17/17/68/569171768.db2.gz MGDKCAZIDWMGBX-UHFFFAOYSA-N 1 2 439.541 3.474 50 0 IGAALO COc1cn(CC(=O)Nc2cccc(C)c2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000017135380 569174403 /nfs/dbraw/zinc/17/44/03/569174403.db2.gz IQBQWSJSOHFEOU-UHFFFAOYSA-N 1 2 446.551 3.126 50 0 IGAALO C[C@@H]1CCC[C@H](C)[C@@]12NC(=O)N(CN1CC[NH+](CCOc3ccccc3Cl)CC1)C2=O ZINC000252457635 569184290 /nfs/dbraw/zinc/18/42/90/569184290.db2.gz YHBDYULOANMIMG-CYGODWOOSA-N 1 2 448.995 3.041 50 0 IGAALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002442507 569304292 /nfs/dbraw/zinc/30/42/92/569304292.db2.gz POZCJRCEFZTKLD-FXKZBUDASA-N 1 2 439.874 3.219 50 0 IGAALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000002442507 569304293 /nfs/dbraw/zinc/30/42/93/569304293.db2.gz POZCJRCEFZTKLD-FXKZBUDASA-N 1 2 439.874 3.219 50 0 IGAALO O=C(Nc1ccc(N2CCOCC2)cn1)[C@@H](c1ccc(Br)cc1)[NH+]1CCCC1 ZINC000079097016 569325416 /nfs/dbraw/zinc/32/54/16/569325416.db2.gz CFEQRIDVKPLPEX-HXUWFJFHSA-N 1 2 445.361 3.456 50 0 IGAALO Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)C[NH+]4CCOCC4)ccc3c2=O)c1 ZINC000019912254 569331849 /nfs/dbraw/zinc/33/18/49/569331849.db2.gz QUPGVRUXEFJLLJ-SFHVURJKSA-N 1 2 425.481 3.274 50 0 IGAALO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc(C)cc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308768 569359490 /nfs/dbraw/zinc/35/94/90/569359490.db2.gz IQJSVERJZXSEIP-HSZRJFAPSA-N 1 2 448.519 3.378 50 0 IGAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccnc1)N(CCC[NH+]1CCOCC1)C3=O ZINC000020308780 569359584 /nfs/dbraw/zinc/35/95/84/569359584.db2.gz NSIATSNMZYQTPX-JOCHJYFZSA-N 1 2 433.508 3.072 50 0 IGAALO CCn1cc(/C=C(\NC(=O)c2ccco2)C(=O)NCCCn2cc[nH+]c2)c2ccccc21 ZINC000020439207 569365661 /nfs/dbraw/zinc/36/56/61/569365661.db2.gz FLOCTPPNQZKRKT-HKWRFOASSA-N 1 2 431.496 3.428 50 0 IGAALO COc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccc(Cn4cc[nH+]c4)cc3)CC2)cc1 ZINC000096121831 569385164 /nfs/dbraw/zinc/38/51/64/569385164.db2.gz JBLQPQCHLVMQOT-UHFFFAOYSA-N 1 2 439.537 3.019 50 0 IGAALO COc1ccc2[nH]cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccccc3F)c2c1 ZINC000096275401 569388245 /nfs/dbraw/zinc/38/82/45/569388245.db2.gz DOUAYEMDCLBYJQ-LJQANCHMSA-N 1 2 425.504 3.286 50 0 IGAALO Cc1ccc(-c2noc(CN3CC[NH+]([C@@H](C)C(=O)NC[C@@H](C)c4ccccc4)CC3)n2)cc1 ZINC000096941313 569402664 /nfs/dbraw/zinc/40/26/64/569402664.db2.gz HXERNWZAHRXKOF-RTWAWAEBSA-N 1 2 447.583 3.471 50 0 IGAALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)Cc1cc2c(cc1Br)OCCO2 ZINC000028727605 569418897 /nfs/dbraw/zinc/41/88/97/569418897.db2.gz HEHGCOFWZKBJSI-LBPRGKRZSA-N 1 2 441.347 3.061 50 0 IGAALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)Cc1cc2c(cc1Br)OCCO2 ZINC000028727605 569418899 /nfs/dbraw/zinc/41/88/99/569418899.db2.gz HEHGCOFWZKBJSI-LBPRGKRZSA-N 1 2 441.347 3.061 50 0 IGAALO CC[N@H+](CCCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21)c1cccc(C)c1 ZINC000002947691 569427027 /nfs/dbraw/zinc/42/70/27/569427027.db2.gz GXVWSFFHXKQJRS-UHFFFAOYSA-N 1 2 431.540 3.299 50 0 IGAALO CC[N@@H+](CCCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21)c1cccc(C)c1 ZINC000002947691 569427029 /nfs/dbraw/zinc/42/70/29/569427029.db2.gz GXVWSFFHXKQJRS-UHFFFAOYSA-N 1 2 431.540 3.299 50 0 IGAALO O=S(=O)(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)c1ccc(F)cc1 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Cc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1C ZINC000039983284 569482269 /nfs/dbraw/zinc/48/22/69/569482269.db2.gz LQMJPBBANVWOIG-UHFFFAOYSA-N 1 2 435.977 3.074 50 0 IGAALO CC(C)CCc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)C2(CCCCC2)[NH2+]3)cc1 ZINC000040158380 569494540 /nfs/dbraw/zinc/49/45/40/569494540.db2.gz OGROUDXDMQHTEL-UHFFFAOYSA-N 1 2 433.618 3.178 50 0 IGAALO Cc1ccc(Cl)cc1N(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccccc1 ZINC000009096221 569501474 /nfs/dbraw/zinc/50/14/74/569501474.db2.gz BXLWCYTVQQJRBC-UHFFFAOYSA-N 1 2 446.960 3.247 50 0 IGAALO O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccnn1C1CCCC1 ZINC000009389554 569528570 /nfs/dbraw/zinc/52/85/70/569528570.db2.gz FKAMRUAXIRYLRK-UHFFFAOYSA-N 1 2 439.516 3.016 50 0 IGAALO CSc1cccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)c1 ZINC000009526863 569544583 /nfs/dbraw/zinc/54/45/83/569544583.db2.gz UAHGJDAEROSRPD-UHFFFAOYSA-N 1 2 442.972 3.412 50 0 IGAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000009604292 569551830 /nfs/dbraw/zinc/55/18/30/569551830.db2.gz UEJJNQIKBQYVGX-UHFFFAOYSA-N 1 2 440.569 3.339 50 0 IGAALO CCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cccc(S(C)(=O)=O)c3)sc2c1 ZINC000009707937 569561749 /nfs/dbraw/zinc/56/17/49/569561749.db2.gz SEYCXPNTIJCHFE-UHFFFAOYSA-N 1 2 447.582 3.307 50 0 IGAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009728919 569564229 /nfs/dbraw/zinc/56/42/29/569564229.db2.gz QYTHDYDYNKISFA-UHFFFAOYSA-N 1 2 446.960 3.213 50 0 IGAALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(C(C)C)C1=O ZINC000016571246 569586863 /nfs/dbraw/zinc/58/68/63/569586863.db2.gz RTTLWDQPJYJWDY-UHFFFAOYSA-O 1 2 435.479 3.075 50 0 IGAALO O=S(=O)(c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1)N1CCCCC1 ZINC000013096836 132344384 /nfs/dbraw/zinc/34/43/84/132344384.db2.gz LTOVSCQQFXMGBB-UHFFFAOYSA-N 1 2 434.993 3.232 50 0 IGAALO O=c1c(Br)c(N2CC[NH+](Cc3ccccc3)CC2)cnn1-c1ccccc1 ZINC000013606820 132351463 /nfs/dbraw/zinc/35/14/63/132351463.db2.gz KWELHAQWGMYQJG-UHFFFAOYSA-N 1 2 425.330 3.317 50 0 IGAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccncc2)cn3C2CC2)CC1 ZINC000013723080 132354207 /nfs/dbraw/zinc/35/42/07/132354207.db2.gz AIWGNUMGGSRTPT-UHFFFAOYSA-N 1 2 435.503 3.265 50 0 IGAALO CC(=O)c1ccc(NC(=O)CN2CC[NH+](Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1 ZINC000022752915 518358848 /nfs/dbraw/zinc/35/88/48/518358848.db2.gz KPWWSZUABJZBGM-UHFFFAOYSA-N 1 2 433.508 3.060 50 0 biogenic,in-vitro IGAALO CCOc1cc2c(cc1CNC(=O)CN1CC[NH+](C/C=C/c3ccccc3)CC1)O[C@H](C)C2 ZINC000022781854 520790361 /nfs/dbraw/zinc/79/03/61/520790361.db2.gz IVRCLGDJUZCMGI-TYOLEZHBSA-N 1 2 449.595 3.356 50 0 IGAALO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)Nc1ccc(OC)cc1 ZINC000020932079 520858538 /nfs/dbraw/zinc/85/85/38/520858538.db2.gz GBETURQUMXUINP-HXUWFJFHSA-N 1 2 442.512 3.204 50 0 IGAALO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)Nc1ccc(OC)cc1 ZINC000020932079 520858548 /nfs/dbraw/zinc/85/85/48/520858548.db2.gz GBETURQUMXUINP-HXUWFJFHSA-N 1 2 442.512 3.204 50 0 IGAALO CCOc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)C(C)C)cc1 ZINC000023805471 520912930 /nfs/dbraw/zinc/91/29/30/520912930.db2.gz TWBZFLAYYNDCAE-HSZRJFAPSA-N 1 2 439.556 3.311 50 0 IGAALO CC[N@H+](CCCNC(=O)CCn1c(=O)c2cccn2c2cccnc21)c1cccc(C)c1 ZINC000020512692 521017245 /nfs/dbraw/zinc/01/72/45/521017245.db2.gz KZYLOLPYILYLOP-UHFFFAOYSA-N 1 2 431.540 3.381 50 0 IGAALO CC[N@@H+](CCCNC(=O)CCn1c(=O)c2cccn2c2cccnc21)c1cccc(C)c1 ZINC000020512692 521017250 /nfs/dbraw/zinc/01/72/50/521017250.db2.gz KZYLOLPYILYLOP-UHFFFAOYSA-N 1 2 431.540 3.381 50 0 IGAALO CCN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2 ZINC000036032843 521528543 /nfs/dbraw/zinc/52/85/43/521528543.db2.gz BNGVHRPNLZVXAP-QGZVFWFLSA-N 1 2 447.523 3.053 50 0 IGAALO COC(=O)c1c(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCCO3)sc2c1CCCC2 ZINC000012818703 521766452 /nfs/dbraw/zinc/76/64/52/521766452.db2.gz KVMKIGPQSMSTHC-UHFFFAOYSA-N 1 2 430.526 3.255 50 0 IGAALO COC(=O)c1c(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCCO3)sc2c1CCCC2 ZINC000012818703 521766462 /nfs/dbraw/zinc/76/64/62/521766462.db2.gz KVMKIGPQSMSTHC-UHFFFAOYSA-N 1 2 430.526 3.255 50 0 IGAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000022853786 522535459 /nfs/dbraw/zinc/53/54/59/522535459.db2.gz AMEJOVUTXTYIOX-GOSISDBHSA-N 1 2 427.574 3.469 50 0 IGAALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)N1CC[NH+](C)CC1)S2 ZINC000022854400 522535722 /nfs/dbraw/zinc/53/57/22/522535722.db2.gz XGDZNUABKDCFTP-OAHLLOKOSA-N 1 2 436.379 3.158 50 0 IGAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(C(F)(F)F)c1)N1CC[NH+](C)CC1)S2 ZINC000022854422 522537756 /nfs/dbraw/zinc/53/77/56/522537756.db2.gz MQQOJWVKOXHZKP-HNNXBMFYSA-N 1 2 425.480 3.414 50 0 IGAALO CCc1nn2c(nc(C[N@H+](C)CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2=O)s1 ZINC000020961976 522707700 /nfs/dbraw/zinc/70/77/00/522707700.db2.gz AJMAQLKBEQOHHR-UHFFFAOYSA-N 1 2 426.329 3.091 50 0 IGAALO CCc1nn2c(nc(C[N@@H+](C)CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2=O)s1 ZINC000020961976 522707706 /nfs/dbraw/zinc/70/77/06/522707706.db2.gz AJMAQLKBEQOHHR-UHFFFAOYSA-N 1 2 426.329 3.091 50 0 IGAALO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1cccn1C)[N@@H+]1CCc2ccccc2C1 ZINC000021153630 523849166 /nfs/dbraw/zinc/84/91/66/523849166.db2.gz URRAFYFSQDVCLO-JOCHJYFZSA-N 1 2 439.581 3.420 50 0 IGAALO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1cccn1C)[N@H+]1CCc2ccccc2C1 ZINC000021153630 523849173 /nfs/dbraw/zinc/84/91/73/523849173.db2.gz URRAFYFSQDVCLO-JOCHJYFZSA-N 1 2 439.581 3.420 50 0 IGAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Cc3ccccc3)c2)CC1 ZINC000035903586 523916845 /nfs/dbraw/zinc/91/68/45/523916845.db2.gz TUDYZNHRTREHJX-UHFFFAOYSA-N 1 2 449.576 3.466 50 0 IGAALO COc1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccccc4)c3)CC2)cc1OC ZINC000035404402 524050110 /nfs/dbraw/zinc/05/01/10/524050110.db2.gz QRUHYMFJUOKQDM-UHFFFAOYSA-N 1 2 432.524 3.295 50 0 IGAALO COc1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccccc4)c3)CC2)cc1OC ZINC000035404402 524050113 /nfs/dbraw/zinc/05/01/13/524050113.db2.gz QRUHYMFJUOKQDM-UHFFFAOYSA-N 1 2 432.524 3.295 50 0 IGAALO C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)[NH+]1CCC(C(=O)N2CCOCC2)CC1 ZINC000012800565 524243930 /nfs/dbraw/zinc/24/39/30/524243930.db2.gz NROZOTWEPOXUCN-ZDUSSCGKSA-N 1 2 447.885 3.257 50 0 IGAALO Cc1cccc(C)c1-n1nnnc1S[C@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022025133 524244699 /nfs/dbraw/zinc/24/46/99/524244699.db2.gz NRSGPIGVSUYOQA-LJQANCHMSA-N 1 2 436.585 3.104 50 0 IGAALO COc1ccc(S(=O)(=O)NC[C@@H](c2cccn2C)[N@@H+]2CCc3ccccc3C2)cc1C ZINC000021153587 525062964 /nfs/dbraw/zinc/06/29/64/525062964.db2.gz RDZHPTWSQUJZMI-QHCPKHFHSA-N 1 2 439.581 3.420 50 0 IGAALO COc1ccc(S(=O)(=O)NC[C@@H](c2cccn2C)[N@H+]2CCc3ccccc3C2)cc1C ZINC000021153587 525062970 /nfs/dbraw/zinc/06/29/70/525062970.db2.gz RDZHPTWSQUJZMI-QHCPKHFHSA-N 1 2 439.581 3.420 50 0 IGAALO Cc1cccnc1CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012314334 525514602 /nfs/dbraw/zinc/51/46/02/525514602.db2.gz RIWKUZHBPVFITM-DEOSSOPVSA-N 1 2 428.536 3.064 50 0 IGAALO Cc1cccnc1CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012314334 525514611 /nfs/dbraw/zinc/51/46/11/525514611.db2.gz RIWKUZHBPVFITM-DEOSSOPVSA-N 1 2 428.536 3.064 50 0 IGAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1 ZINC000012792855 525529998 /nfs/dbraw/zinc/52/99/98/525529998.db2.gz PQRVIISWHTZUOX-OALUTQOASA-N 1 2 447.576 3.096 50 0 IGAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+]([C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1 ZINC000012792855 525530006 /nfs/dbraw/zinc/53/00/06/525530006.db2.gz PQRVIISWHTZUOX-OALUTQOASA-N 1 2 447.576 3.096 50 0 IGAALO Cc1ccc([C@@]2(C)NC(=O)N(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000022918498 525872877 /nfs/dbraw/zinc/87/28/77/525872877.db2.gz WPFWMFUQMBPONL-HSZRJFAPSA-N 1 2 426.948 3.191 50 0 IGAALO COc1cccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=S)NC2CC2)c1 ZINC000036040826 525953552 /nfs/dbraw/zinc/95/35/52/525953552.db2.gz OCHVLXJJMRGAML-NRFANRHFSA-N 1 2 441.597 3.438 50 0 IGAALO COc1cccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=S)NC2CC2)c1 ZINC000036040826 525953560 /nfs/dbraw/zinc/95/35/60/525953560.db2.gz OCHVLXJJMRGAML-NRFANRHFSA-N 1 2 441.597 3.438 50 0 IGAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)C(=O)NC[C@H]1CCCO1 ZINC000012594850 526013220 /nfs/dbraw/zinc/01/32/20/526013220.db2.gz HHMYSKWQDTUGLV-IEBWSBKVSA-N 1 2 429.590 3.029 50 0 IGAALO C[C@H](c1ccccc1)N(C)C(=O)C[NH+]1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000020805411 526088842 /nfs/dbraw/zinc/08/88/42/526088842.db2.gz NSJAWYUDBINFTJ-GOSISDBHSA-N 1 2 428.964 3.116 50 0 IGAALO COc1cccc(NC(=O)CN(C)C(=O)C[N@H+](C)Cc2ccc(OC(F)(F)F)cc2)c1 ZINC000040063147 526171208 /nfs/dbraw/zinc/17/12/08/526171208.db2.gz WCEGSHYPRVCILY-UHFFFAOYSA-N 1 2 439.434 3.123 50 0 IGAALO COc1cccc(NC(=O)CN(C)C(=O)C[N@@H+](C)Cc2ccc(OC(F)(F)F)cc2)c1 ZINC000040063147 526171216 /nfs/dbraw/zinc/17/12/16/526171216.db2.gz WCEGSHYPRVCILY-UHFFFAOYSA-N 1 2 439.434 3.123 50 0 IGAALO Cc1ccc(C)c(-n2cc(CN3CC[NH+](CC(=O)N(C)C)CC3)c(-c3ccccc3)n2)c1 ZINC000020992632 526257036 /nfs/dbraw/zinc/25/70/36/526257036.db2.gz WCKHLJRVYHLKGC-UHFFFAOYSA-N 1 2 431.584 3.362 50 0 IGAALO O=C(NCCCn1cc[nH+]c1)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000012305583 526291544 /nfs/dbraw/zinc/29/15/44/526291544.db2.gz GWWKBGOYWRABIO-FQEVSTJZSA-N 1 2 430.556 3.252 50 0 IGAALO O=C(C1CCCCC1)N(Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@H]1CCCO1 ZINC000020907737 526299167 /nfs/dbraw/zinc/29/91/67/526299167.db2.gz SWSXJIRVWBQFDP-XMMPIXPASA-N 1 2 430.589 3.486 50 0 IGAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000022790810 526768334 /nfs/dbraw/zinc/76/83/34/526768334.db2.gz UVFPUBHLQCMIOY-CZDPRXMLSA-N 1 2 447.579 3.452 50 0 IGAALO O=C(C[NH+]1CCN(C/C=C/c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000022790810 526768336 /nfs/dbraw/zinc/76/83/36/526768336.db2.gz UVFPUBHLQCMIOY-CZDPRXMLSA-N 1 2 447.579 3.452 50 0 IGAALO O=C1CCCN1c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000022090444 526980128 /nfs/dbraw/zinc/98/01/28/526980128.db2.gz OADMWVDJMUOXHS-UHFFFAOYSA-N 1 2 449.576 3.473 50 0 IGAALO O=C(/C=C/c1ccc(Br)s1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000035349083 527606344 /nfs/dbraw/zinc/60/63/44/527606344.db2.gz WEZPAIQTJFOUFE-SOFGYWHQSA-N 1 2 440.407 3.071 50 0 IGAALO C[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)c2)CC1 ZINC000003217659 555900111 /nfs/dbraw/zinc/90/01/11/555900111.db2.gz WVSNYMPJUHZGDN-UHFFFAOYSA-N 1 2 428.341 3.182 50 0 IGAALO O[C@H](CNc1ncnc2cc(-c3ccc(Br)cc3)sc21)C[NH+]1CCOCC1 ZINC000032806361 556368445 /nfs/dbraw/zinc/36/84/45/556368445.db2.gz CBMRVYJWXGTING-OAHLLOKOSA-N 1 2 449.374 3.226 50 0 IGAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC(c3ccccc3)CC2)cc1C ZINC000011873649 556369837 /nfs/dbraw/zinc/36/98/37/556369837.db2.gz GSBPJUXICRUPOS-HSZRJFAPSA-N 1 2 435.568 3.100 50 0 IGAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC(c3ccccc3)CC2)cc1C ZINC000011873649 556369841 /nfs/dbraw/zinc/36/98/41/556369841.db2.gz GSBPJUXICRUPOS-HSZRJFAPSA-N 1 2 435.568 3.100 50 0 IGAALO O=S(=O)(NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1)c1ccc2c(c1)OCO2 ZINC000011999526 556385186 /nfs/dbraw/zinc/38/51/86/556385186.db2.gz LJVVCVWVTQRXSR-INIZCTEOSA-N 1 2 426.897 3.323 50 0 IGAALO COc1ccc(-c2noc(C[N@@H+]3CCC[C@@H](C(=O)c4cccnc4)C3)n2)c(OC)c1OC ZINC000012073813 556396822 /nfs/dbraw/zinc/39/68/22/556396822.db2.gz MWLWQOWEEBIIQK-MRXNPFEDSA-N 1 2 438.484 3.252 50 0 IGAALO COc1ccc(-c2noc(C[N@H+]3CCC[C@@H](C(=O)c4cccnc4)C3)n2)c(OC)c1OC ZINC000012073813 556396826 /nfs/dbraw/zinc/39/68/26/556396826.db2.gz MWLWQOWEEBIIQK-MRXNPFEDSA-N 1 2 438.484 3.252 50 0 IGAALO CCn1cc(CC[NH+]2CCN(S(=O)(=O)Cc3ccc(C)c(C)c3)CC2)c2cccnc21 ZINC000065164838 556412949 /nfs/dbraw/zinc/41/29/49/556412949.db2.gz JVEAAXISPNPEMH-UHFFFAOYSA-N 1 2 440.613 3.363 50 0 IGAALO Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3cn4ccccc4[nH+]3)CC2)no1 ZINC000032853701 556432228 /nfs/dbraw/zinc/43/22/28/556432228.db2.gz UZCFDYAGQBSPIP-QHCPKHFHSA-N 1 2 430.512 3.128 50 0 IGAALO 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COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccccc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308337 557006824 /nfs/dbraw/zinc/00/68/24/557006824.db2.gz LQLWKPBGOZHYQK-JOCHJYFZSA-N 1 2 434.492 3.069 50 0 IGAALO CCn1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3c(s2)c(C)ccc3C)n1 ZINC000023128294 557016207 /nfs/dbraw/zinc/01/62/07/557016207.db2.gz MYDJGWQFBPAILD-UHFFFAOYSA-N 1 2 427.574 3.499 50 0 IGAALO NC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153898 557028606 /nfs/dbraw/zinc/02/86/06/557028606.db2.gz ULJJIIDBNHGELL-IBGZPJMESA-N 1 2 449.532 3.184 50 0 IGAALO NC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153898 557028612 /nfs/dbraw/zinc/02/86/12/557028612.db2.gz ULJJIIDBNHGELL-IBGZPJMESA-N 1 2 449.532 3.184 50 0 IGAALO CCN1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000023181037 557044865 /nfs/dbraw/zinc/04/48/65/557044865.db2.gz AYZDKTKDPGAAMZ-IIBYNOLFSA-N 1 2 447.601 3.271 50 0 IGAALO COc1ccc(C[NH+]2CCN(Cn3ncn(-c4ccccc4F)c3=S)CC2)cc1F ZINC000022924873 557048222 /nfs/dbraw/zinc/04/82/22/557048222.db2.gz OMXWIOSQIKCCNG-UHFFFAOYSA-N 1 2 431.512 3.465 50 0 IGAALO O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)c1ccc(=O)n(CCOc2ccccc2)n1 ZINC000048249276 557048734 /nfs/dbraw/zinc/04/87/34/557048734.db2.gz UWDSRQLGWWEMCZ-UHFFFAOYSA-N 1 2 447.539 3.028 50 0 IGAALO O=C(COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CC1 ZINC000048263702 557050119 /nfs/dbraw/zinc/05/01/19/557050119.db2.gz XORFMXKCTPANSF-XMMPIXPASA-N 1 2 427.976 3.342 50 0 IGAALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3cccc(Cl)c3Cl)CC2)C1 ZINC000022932934 557050907 /nfs/dbraw/zinc/05/09/07/557050907.db2.gz FKGKONGTEUBEMG-HOTGVXAUSA-N 1 2 441.403 3.054 50 0 IGAALO Cc1ccc(S(=O)(=O)C2(C(=O)N3CCC[N@H+](C[C@H]4CCCO4)CC3)CCCC2)cc1C ZINC000048275552 557055989 /nfs/dbraw/zinc/05/59/89/557055989.db2.gz KWZPBRVTMXEBOZ-OAQYLSRUSA-N 1 2 448.629 3.103 50 0 IGAALO Cc1ccc(S(=O)(=O)C2(C(=O)N3CCC[N@@H+](C[C@H]4CCCO4)CC3)CCCC2)cc1C ZINC000048275552 557055992 /nfs/dbraw/zinc/05/59/92/557055992.db2.gz KWZPBRVTMXEBOZ-OAQYLSRUSA-N 1 2 448.629 3.103 50 0 IGAALO CCOc1ccc(C(=O)N[C@@H](C(=O)N2CC[NH+](Cc3ccsc3)CC2)C(C)C)cc1 ZINC000023241116 557076600 /nfs/dbraw/zinc/07/66/00/557076600.db2.gz CQDBPQLDESCBFF-OAQYLSRUSA-N 1 2 429.586 3.246 50 0 IGAALO CC(C)(C)NC(=O)CN1CCC[N@@H+]([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 ZINC000023248730 557078369 /nfs/dbraw/zinc/07/83/69/557078369.db2.gz DFOQLRYZBNPLCI-HSZRJFAPSA-N 1 2 440.563 3.428 50 0 IGAALO CC(C)(C)NC(=O)CN1CCC[N@H+]([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 ZINC000023248730 557078370 /nfs/dbraw/zinc/07/83/70/557078370.db2.gz DFOQLRYZBNPLCI-HSZRJFAPSA-N 1 2 440.563 3.428 50 0 IGAALO COc1ccc(OC)c([C@@H]2C(C(=O)N3CCOCC3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000004786834 557119913 /nfs/dbraw/zinc/11/99/13/557119913.db2.gz NQRCYPGQKKUKJD-JOCHJYFZSA-N 1 2 434.496 3.201 50 0 IGAALO Cc1ccccc1-n1ccnc1SCC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023881875 557122600 /nfs/dbraw/zinc/12/26/00/557122600.db2.gz JKLDHPXJYMMJKP-UHFFFAOYSA-N 1 2 436.581 3.421 50 0 IGAALO CC[N@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N(C)[C@@H]1CCCc2ccccc21 ZINC000024071587 557135130 /nfs/dbraw/zinc/13/51/30/557135130.db2.gz CRDOEZPSFURLHL-HSZRJFAPSA-N 1 2 436.556 3.441 50 0 IGAALO CC[N@@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N(C)[C@@H]1CCCc2ccccc21 ZINC000024071587 557135133 /nfs/dbraw/zinc/13/51/33/557135133.db2.gz CRDOEZPSFURLHL-HSZRJFAPSA-N 1 2 436.556 3.441 50 0 IGAALO O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000024635051 557156787 /nfs/dbraw/zinc/15/67/87/557156787.db2.gz MHTGLRVYPJPHLE-UHFFFAOYSA-N 1 2 448.523 3.117 50 0 IGAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)NC(=O)Nc1ccc2c(c1)OCCCO2 ZINC000024992622 557188040 /nfs/dbraw/zinc/18/80/40/557188040.db2.gz ZJXGZGNGXAYLEE-QGZVFWFLSA-N 1 2 445.541 3.239 50 0 IGAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)NC(=O)Nc1ccc2c(c1)OCCCO2 ZINC000024992622 557188043 /nfs/dbraw/zinc/18/80/43/557188043.db2.gz ZJXGZGNGXAYLEE-QGZVFWFLSA-N 1 2 445.541 3.239 50 0 IGAALO Cc1cc(CN2CC[NH+](CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)no1 ZINC000024993281 557188377 /nfs/dbraw/zinc/18/83/77/557188377.db2.gz SJYBZXNGDNKYFB-SFHVURJKSA-N 1 2 439.585 3.117 50 0 IGAALO O=C(c1ccccc1I)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000018121523 557240116 /nfs/dbraw/zinc/24/01/16/557240116.db2.gz JHJLGQLOBMZTRT-UHFFFAOYSA-N 1 2 436.293 3.128 50 0 IGAALO CCOC(=O)C[C@@H](NC(=O)N1CCN(c2[nH+]c3ccccc3n2C)CC1)c1ccccc1 ZINC000033106522 557325963 /nfs/dbraw/zinc/32/59/63/557325963.db2.gz QSAGUSXABBBGBX-HXUWFJFHSA-N 1 2 435.528 3.099 50 0 IGAALO Cc1ccc(CNC(=O)N2CC[NH+](CCn3c4ncccc4nc3C(F)(F)F)CC2)cc1 ZINC000033281972 557331843 /nfs/dbraw/zinc/33/18/43/557331843.db2.gz OKDIBWFWFCOPRP-UHFFFAOYSA-N 1 2 446.477 3.286 50 0 IGAALO CC(C)C[C@@H](CNS(=O)(=O)c1ccc(Br)cc1Cl)[NH+]1CCOCC1 ZINC000024837191 557334089 /nfs/dbraw/zinc/33/40/89/557334089.db2.gz CBBAMSIASXSAIL-AWEZNQCLSA-N 1 2 439.803 3.128 50 0 IGAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccco2)C1 ZINC000105008873 557471775 /nfs/dbraw/zinc/47/17/75/557471775.db2.gz VOYTVBOAIDPXRZ-FXAWDEMLSA-N 1 2 427.476 3.372 50 0 IGAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccco2)C1 ZINC000105008873 557471778 /nfs/dbraw/zinc/47/17/78/557471778.db2.gz VOYTVBOAIDPXRZ-FXAWDEMLSA-N 1 2 427.476 3.372 50 0 IGAALO O=C(COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)Nc1ccc(F)cc1 ZINC000056949949 563143029 /nfs/dbraw/zinc/14/30/29/563143029.db2.gz FWVXMKYTVCIZAM-UHFFFAOYSA-N 1 2 437.471 3.119 50 0 IGAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2ccccc2)CC3)CC1 ZINC000299768770 568756401 /nfs/dbraw/zinc/75/64/01/568756401.db2.gz KNYCYVHCFYJRHM-HSZRJFAPSA-N 1 2 447.579 3.282 50 0 IGAALO C[N@@H+]1CCN(C(=O)Nc2ccc(F)cc2OC(F)F)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000084240586 568796590 /nfs/dbraw/zinc/79/65/90/568796590.db2.gz XSJQNQRTQVHWRW-CYBMUJFWSA-N 1 2 432.443 3.100 50 0 IGAALO C[N@H+]1CCN(C(=O)Nc2ccc(F)cc2OC(F)F)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000084240586 568796592 /nfs/dbraw/zinc/79/65/92/568796592.db2.gz XSJQNQRTQVHWRW-CYBMUJFWSA-N 1 2 432.443 3.100 50 0 IGAALO CCc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1 ZINC000015882607 568857004 /nfs/dbraw/zinc/85/70/04/568857004.db2.gz XGBDIIATUYOOJK-XMMPIXPASA-N 1 2 428.536 3.498 50 0 IGAALO CCc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)[N@H+]1CCc2ccccc2C1 ZINC000015882607 568857006 /nfs/dbraw/zinc/85/70/06/568857006.db2.gz XGBDIIATUYOOJK-XMMPIXPASA-N 1 2 428.536 3.498 50 0 IGAALO O=C(Nc1cnc(N2CCN(c3cccc[nH+]3)CC2)nc1)c1ccccc1C(F)(F)F ZINC000090584107 568888217 /nfs/dbraw/zinc/88/82/17/568888217.db2.gz RSJXGINRJFLYIU-UHFFFAOYSA-N 1 2 428.418 3.469 50 0 IGAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(CC2CC2)C1=O ZINC000036029818 568943688 /nfs/dbraw/zinc/94/36/88/568943688.db2.gz JEEOHQXFXZEDEO-UZLBHIALSA-N 1 2 430.618 3.441 50 0 IGAALO COc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCc3ccccc3)C3CCCC3)CC2)c1 ZINC000036253036 568984391 /nfs/dbraw/zinc/98/43/91/568984391.db2.gz TWAONIIPFZLNNY-RUZDIDTESA-N 1 2 449.595 3.371 50 0 IGAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000036311921 568997436 /nfs/dbraw/zinc/99/74/36/568997436.db2.gz QUZZCCHJIHPOTC-HSZRJFAPSA-N 1 2 435.524 3.371 50 0 IGAALO COc1cc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccco3)CC2)cc(OC)c1 ZINC000036311661 568998401 /nfs/dbraw/zinc/99/84/01/568998401.db2.gz UTKSLPJCBUJGEW-QFIPXVFZSA-N 1 2 441.528 3.252 50 0 IGAALO CCn1cc(CC[NH+]2CCN(S(=O)(=O)c3cccc4cccnc43)CC2)c2cccnc21 ZINC000065164799 569112746 /nfs/dbraw/zinc/11/27/46/569112746.db2.gz QFGXDUDIJIJSBB-UHFFFAOYSA-N 1 2 449.580 3.153 50 0 IGAALO C[C@@H](NC(=O)C1CCN(c2cc(N3CCSCC3)nc[nH+]2)CC1)c1ccc(F)cc1 ZINC000065237193 569119607 /nfs/dbraw/zinc/11/96/07/569119607.db2.gz BMITTWBGHYFXCQ-MRXNPFEDSA-N 1 2 429.565 3.263 50 0 IGAALO C[C@@H](NC(=O)C1CCN(c2cc(N3CCSCC3)[nH+]cn2)CC1)c1ccc(F)cc1 ZINC000065237193 569119608 /nfs/dbraw/zinc/11/96/08/569119608.db2.gz BMITTWBGHYFXCQ-MRXNPFEDSA-N 1 2 429.565 3.263 50 0 IGAALO CCn1nccc1C(=O)N1CC[C@]2(C1)[NH2+]Cc1ccccc1NC2=NCc1ccccc1 ZINC000065265857 569127251 /nfs/dbraw/zinc/12/72/51/569127251.db2.gz ACMAWPYPUHHJJH-RUZDIDTESA-N 1 2 428.540 3.111 50 0 IGAALO Cc1ccc(F)cc1S(=O)(=O)N1CC[C@@]2(C1)[NH2+]Cc1ccccc1NC2=NC(C)(C)C ZINC000065266040 569127467 /nfs/dbraw/zinc/12/74/67/569127467.db2.gz PEDVXJIGLPNAII-QHCPKHFHSA-N 1 2 444.576 3.489 50 0 IGAALO Cc1ccc(F)cc1S(=O)(=O)N1CC[C@@]2(C1)NCc1ccccc1NC2=[NH+]C(C)(C)C ZINC000065266040 569127469 /nfs/dbraw/zinc/12/74/69/569127469.db2.gz PEDVXJIGLPNAII-QHCPKHFHSA-N 1 2 444.576 3.489 50 0 IGAALO C[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)[N@@H+]1CCc2sccc2C1 ZINC000036647721 569130377 /nfs/dbraw/zinc/13/03/77/569130377.db2.gz JVVOWYNDGSCGAT-LBPRGKRZSA-N 1 2 427.979 3.037 50 0 IGAALO C[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)[N@H+]1CCc2sccc2C1 ZINC000036647721 569130378 /nfs/dbraw/zinc/13/03/78/569130378.db2.gz JVVOWYNDGSCGAT-LBPRGKRZSA-N 1 2 427.979 3.037 50 0 IGAALO Cc1cccc(C)c1NC(=O)Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1 ZINC000065295363 569131275 /nfs/dbraw/zinc/13/12/75/569131275.db2.gz JFDHODNABMYKMN-UHFFFAOYSA-N 1 2 441.539 3.408 50 0 IGAALO Cc1cccc(NC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)c1C ZINC000065295362 569131393 /nfs/dbraw/zinc/13/13/93/569131393.db2.gz BZIVAYBNFQJRII-UHFFFAOYSA-N 1 2 441.539 3.408 50 0 IGAALO OC[C@H]1CCCN1c1cc(N2CCO[C@@H](c3cc(F)c(Cl)cc3Cl)C2)[nH+]cn1 ZINC000170622193 569148053 /nfs/dbraw/zinc/14/80/53/569148053.db2.gz APLVRJOYADCOGV-SJKOYZFVSA-N 1 2 427.307 3.462 50 0 IGAALO OC[C@H]1CCCN1c1cc(N2CCO[C@@H](c3cc(F)c(Cl)cc3Cl)C2)nc[nH+]1 ZINC000170622193 569148055 /nfs/dbraw/zinc/14/80/55/569148055.db2.gz APLVRJOYADCOGV-SJKOYZFVSA-N 1 2 427.307 3.462 50 0 IGAALO C[C@H]1C(=O)N(C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)N1c1ccccc1 ZINC000014215232 569158242 /nfs/dbraw/zinc/15/82/42/569158242.db2.gz MPNZXBCKNXLBMB-INIZCTEOSA-N 1 2 447.461 3.427 50 0 IGAALO C[C@H]1C(=O)N(C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)N1c1ccccc1 ZINC000014215232 569158243 /nfs/dbraw/zinc/15/82/43/569158243.db2.gz 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O=C(CN1C(=O)COc2ccccc21)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000012845284 526710129 /nfs/dbraw/zinc/71/01/29/526710129.db2.gz XMILFDPFQSVYEF-UHFFFAOYSA-N 1 2 434.521 3.066 50 0 IGAALO O=C(CN1C(=O)COc2ccccc21)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000012845284 526710134 /nfs/dbraw/zinc/71/01/34/526710134.db2.gz XMILFDPFQSVYEF-UHFFFAOYSA-N 1 2 434.521 3.066 50 0 IGAALO NC(=O)NCC[N@@H+]1CC(=O)N(c2cccc(-c3ccccc3)c2)C[C@H]1Cc1ccccc1 ZINC000091390728 526935804 /nfs/dbraw/zinc/93/58/04/526935804.db2.gz BYOXMJYMZUPNNV-XMMPIXPASA-N 1 2 428.536 3.282 50 0 IGAALO NC(=O)NCC[N@H+]1CC(=O)N(c2cccc(-c3ccccc3)c2)C[C@H]1Cc1ccccc1 ZINC000091390728 526935813 /nfs/dbraw/zinc/93/58/13/526935813.db2.gz BYOXMJYMZUPNNV-XMMPIXPASA-N 1 2 428.536 3.282 50 0 IGAALO O=C(N[C@H](Cc1ccccc1)C(=O)N1CC[NH+](Cc2ccsc2)CC1)c1ccccc1 ZINC000012790073 527001300 /nfs/dbraw/zinc/00/13/00/527001300.db2.gz MAHXNRYRYNLJCD-HSZRJFAPSA-N 1 2 433.577 3.434 50 0 IGAALO O=C(CSc1nc(CC(=O)N2CCN(c3cccc[nH+]3)CC2)cs1)c1ccccc1 ZINC000012444174 527055152 /nfs/dbraw/zinc/05/51/52/527055152.db2.gz HIUGOAIBBIIQPO-UHFFFAOYSA-N 1 2 438.578 3.404 50 0 IGAALO O=C(Nc1ccc(Br)cc1)[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)c2ccccc2C1=O ZINC000035352490 527155924 /nfs/dbraw/zinc/15/59/24/527155924.db2.gz LFRYBMGTTCDSFA-QGZVFWFLSA-N 1 2 439.269 3.018 50 0 IGAALO O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020977718 527267700 /nfs/dbraw/zinc/26/77/00/527267700.db2.gz AOAJTZMMMFGQRO-UHFFFAOYSA-N 1 2 444.460 3.328 50 0 IGAALO Cn1cccc1[C@H](CNS(=O)(=O)Cc1ccc(F)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000021153979 527407703 /nfs/dbraw/zinc/40/77/03/527407703.db2.gz BUZTUZBTEXQTME-QHCPKHFHSA-N 1 2 427.545 3.383 50 0 IGAALO Cn1cccc1[C@H](CNS(=O)(=O)Cc1ccc(F)cc1)[N@H+]1CCc2ccccc2C1 ZINC000021153979 527407709 /nfs/dbraw/zinc/40/77/09/527407709.db2.gz BUZTUZBTEXQTME-QHCPKHFHSA-N 1 2 427.545 3.383 50 0 IGAALO Cn1cc[nH+]c1[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1 ZINC000022245370 527454162 /nfs/dbraw/zinc/45/41/62/527454162.db2.gz PPRRPVIDKGHSPI-FQEVSTJZSA-N 1 2 444.944 3.268 50 0 IGAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 ZINC000012601609 527464734 /nfs/dbraw/zinc/46/47/34/527464734.db2.gz RCHKEPCBRQTDFS-OAQYLSRUSA-N 1 2 438.553 3.114 50 0 IGAALO Cc1nn(-c2cccc(Cl)c2C)c2nc(C)cc(C(=O)NCC[NH+]3CCOCC3)c12 ZINC000020579104 527535998 /nfs/dbraw/zinc/53/59/98/527535998.db2.gz VRHRLTQPIAPAFN-UHFFFAOYSA-N 1 2 427.936 3.061 50 0 IGAALO CC[C@H](c1nc2ccccc2c(=O)n1CCCn1cc[nH+]c1)N1C(=O)c2ccccc2C1=O ZINC000002340982 555770199 /nfs/dbraw/zinc/77/01/99/555770199.db2.gz KTYZROKVOSNJLP-OAQYLSRUSA-N 1 2 441.491 3.431 50 0 IGAALO CC1CCN(S(=O)(=O)c2ccc(NC(=O)C[N@@H+]3CCc4ccccc4C3)cc2)CC1 ZINC000004625756 556004619 /nfs/dbraw/zinc/00/46/19/556004619.db2.gz MTLSQUNSJCQDHU-UHFFFAOYSA-N 1 2 427.570 3.104 50 0 biogenic,in-vitro IGAALO CC1CCN(S(=O)(=O)c2ccc(NC(=O)C[N@H+]3CCc4ccccc4C3)cc2)CC1 ZINC000004625756 556004622 /nfs/dbraw/zinc/00/46/22/556004622.db2.gz MTLSQUNSJCQDHU-UHFFFAOYSA-N 1 2 427.570 3.104 50 0 biogenic,in-vitro IGAALO Cc1cc(NCCNC(=O)CN2C(=O)S/C(=C\c3ccco3)C2=O)[nH+]c2ccccc12 ZINC000013689777 556279070 /nfs/dbraw/zinc/27/90/70/556279070.db2.gz RAFZSSRZGXABSD-PDGQHHTCSA-N 1 2 436.493 3.401 50 0 IGAALO COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)c2[nH+]ccn2C)cc1 ZINC000032760242 556320450 /nfs/dbraw/zinc/32/04/50/556320450.db2.gz XUWTWUZKFGTACU-YLJYHZDGSA-N 1 2 438.553 3.248 50 0 IGAALO COc1ccc(-c2noc(C[NH+]3CCC(Oc4cccnc4)CC3)n2)c(OC)c1OC ZINC000011821096 556362543 /nfs/dbraw/zinc/36/25/43/556362543.db2.gz HCZQLEKQMHOGBE-UHFFFAOYSA-N 1 2 426.473 3.201 50 0 IGAALO O=C(c1cc(-c2ccc(Br)cc2)on1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000032624025 556411213 /nfs/dbraw/zinc/41/12/13/556411213.db2.gz WNCGSEYSLSHRKS-UHFFFAOYSA-N 1 2 427.302 3.457 50 0 IGAALO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4nc5ccccc5[nH]4)CC3)C2=O)cc1 ZINC000014755715 556444778 /nfs/dbraw/zinc/44/47/78/556444778.db2.gz RQOQZKKHFONVLT-UHFFFAOYSA-N 1 2 433.512 3.000 50 0 IGAALO O=C(CCCc1ccccc1)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000014879504 556452784 /nfs/dbraw/zinc/45/27/84/556452784.db2.gz NPJGLSRTIQDNEZ-HSZRJFAPSA-N 1 2 446.595 3.382 50 0 IGAALO C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000028726287 556459922 /nfs/dbraw/zinc/45/99/22/556459922.db2.gz YSVQTPFHCYELFW-INIZCTEOSA-N 1 2 449.473 3.257 50 0 IGAALO O=C(Nc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)s1)c1ccco1 ZINC000029929073 556486441 /nfs/dbraw/zinc/48/64/41/556486441.db2.gz JOVOHPVNYVIJKP-UHFFFAOYSA-N 1 2 437.521 3.486 50 0 IGAALO COc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)cc1 ZINC000030536063 556497251 /nfs/dbraw/zinc/49/72/51/556497251.db2.gz OKEJCUVKRYDVJY-OAQYLSRUSA-N 1 2 436.556 3.284 50 0 IGAALO COCCn1c(C[N@H+](C)CCn2ccc3ccccc32)cnc1S(=O)(=O)CC(C)(C)C ZINC000015073346 556497811 /nfs/dbraw/zinc/49/78/11/556497811.db2.gz SNLRMWNRCHZDSW-UHFFFAOYSA-N 1 2 446.617 3.436 50 0 IGAALO COCCn1c(C[N@@H+](C)CCn2ccc3ccccc32)cnc1S(=O)(=O)CC(C)(C)C ZINC000015073346 556497813 /nfs/dbraw/zinc/49/78/13/556497813.db2.gz SNLRMWNRCHZDSW-UHFFFAOYSA-N 1 2 446.617 3.436 50 0 IGAALO C[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)Cc1ccccc1F ZINC000016044713 556578978 /nfs/dbraw/zinc/57/89/78/556578978.db2.gz FWDWTWGICZKIBA-UHFFFAOYSA-N 1 2 433.549 3.461 50 0 IGAALO C[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)Cc1ccccc1F ZINC000016044713 556578980 /nfs/dbraw/zinc/57/89/80/556578980.db2.gz FWDWTWGICZKIBA-UHFFFAOYSA-N 1 2 433.549 3.461 50 0 IGAALO CCOc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016089103 556582482 /nfs/dbraw/zinc/58/24/82/556582482.db2.gz QSTQRFWUIIPNHV-UHFFFAOYSA-N 1 2 439.375 3.354 50 0 IGAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCn1nc(-c2cccs2)oc1=O)c1ccc(Cl)cc1 ZINC000016263204 556595417 /nfs/dbraw/zinc/59/54/17/556595417.db2.gz FUWDWQPYWWNVOR-KRWDZBQOSA-N 1 2 443.916 3.248 50 0 IGAALO CC[C@@H](NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(C)cc1 ZINC000016427259 556606774 /nfs/dbraw/zinc/60/67/74/556606774.db2.gz GQSOHIVPPAECQI-HSZRJFAPSA-N 1 2 443.613 3.267 50 0 IGAALO CC[C@@H](NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(C)cc1 ZINC000016427259 556606776 /nfs/dbraw/zinc/60/67/76/556606776.db2.gz GQSOHIVPPAECQI-HSZRJFAPSA-N 1 2 443.613 3.267 50 0 IGAALO Cn1nc(Br)c2c1nc[nH+]c2N[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21 ZINC000079109249 556737730 /nfs/dbraw/zinc/73/77/30/556737730.db2.gz PLDLDGSUDFSVLR-JTQLQIEISA-N 1 2 442.726 3.110 50 0 IGAALO CCN(CC)C(=O)c1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000005345293 556767454 /nfs/dbraw/zinc/76/74/54/556767454.db2.gz IOMIZCIIIVLICK-UHFFFAOYSA-N 1 2 425.529 3.183 50 0 IGAALO CCN(CC)C(=O)c1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000005345293 556767456 /nfs/dbraw/zinc/76/74/56/556767456.db2.gz IOMIZCIIIVLICK-UHFFFAOYSA-N 1 2 425.529 3.183 50 0 IGAALO CCOC(=O)c1ccc(N2CCC[N@@H+]([C@@H](C)C(=O)Nc3ccccc3Cl)CC2)nc1 ZINC000062587266 556839020 /nfs/dbraw/zinc/83/90/20/556839020.db2.gz DWGGHTGVUKOMNJ-INIZCTEOSA-N 1 2 430.936 3.451 50 0 IGAALO CCOC(=O)c1ccc(N2CCC[N@H+]([C@@H](C)C(=O)Nc3ccccc3Cl)CC2)nc1 ZINC000062587266 556839021 /nfs/dbraw/zinc/83/90/21/556839021.db2.gz DWGGHTGVUKOMNJ-INIZCTEOSA-N 1 2 430.936 3.451 50 0 IGAALO O=C(c1ccc(F)cc1)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000019848471 556930061 /nfs/dbraw/zinc/93/00/61/556930061.db2.gz AFTHKTWHMSQYAV-UHFFFAOYSA-N 1 2 431.467 3.033 50 0 IGAALO Cc1cccnc1C[NH+]1CCN(C(=O)c2cn(Cc3ccccc3C(F)(F)F)nn2)CC1 ZINC000020110009 556984791 /nfs/dbraw/zinc/98/47/91/556984791.db2.gz MYYGGKMMHYEHND-UHFFFAOYSA-N 1 2 444.461 3.007 50 0 IGAALO CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107737 557002452 /nfs/dbraw/zinc/00/24/52/557002452.db2.gz CFBQSBGPNWQJHT-HSZRJFAPSA-N 1 2 447.535 3.367 50 0 IGAALO Cc1nc(S[C@H](C)c2ccccc2)[nH]c(=O)c1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000023138725 557022115 /nfs/dbraw/zinc/02/21/15/557022115.db2.gz JLTUEWQNOMRNTD-GOSISDBHSA-N 1 2 449.580 3.218 50 0 IGAALO Cc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CC[NH+](C)CC4)cc3c2)cc1 ZINC000046058723 557029385 /nfs/dbraw/zinc/02/93/85/557029385.db2.gz GVNZQSBQAIEORW-UHFFFAOYSA-N 1 2 443.594 3.422 50 0 IGAALO Cc1cccc(N2CCN(C(=O)C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c1 ZINC000022931762 557050207 /nfs/dbraw/zinc/05/02/07/557050207.db2.gz UCTQPLUGUIIMQJ-UHFFFAOYSA-N 1 2 426.992 3.115 50 0 IGAALO C[C@@H]1CN(c2ccc(CNC(=O)CCc3nnc(-c4ccsc4)o3)c[nH+]2)C[C@H](C)O1 ZINC000048275949 557056334 /nfs/dbraw/zinc/05/63/34/557056334.db2.gz WOOVXHNLCRZVSF-GASCZTMLSA-N 1 2 427.530 3.056 50 0 IGAALO Cn1cc[nH+]c1[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(Cl)cc1 ZINC000017521459 557093045 /nfs/dbraw/zinc/09/30/45/557093045.db2.gz BUAOKTWXTFDFJY-LJQANCHMSA-N 1 2 433.917 3.303 50 0 IGAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000033318494 557100002 /nfs/dbraw/zinc/10/00/02/557100002.db2.gz AMBQIOPCQUIPAU-UHFFFAOYSA-N 1 2 425.514 3.166 50 0 IGAALO Cn1cc[nH+]c1[C@H](NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000023774430 557115641 /nfs/dbraw/zinc/11/56/41/557115641.db2.gz NCJUACJAXUKWSV-VBSWXYJSSA-N 1 2 435.572 3.284 50 0 IGAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(Cl)c(N2CCCC2=O)c1 ZINC000023818593 557118313 /nfs/dbraw/zinc/11/83/13/557118313.db2.gz GPMLCTPEMIHRNA-UHFFFAOYSA-N 1 2 427.932 3.229 50 0 IGAALO O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023866218 557121619 /nfs/dbraw/zinc/12/16/19/557121619.db2.gz XHDLGYCWQQWCOX-UHFFFAOYSA-N 1 2 443.547 3.307 50 0 IGAALO O=C(Nc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1)c1ccco1 ZINC000023873267 557121990 /nfs/dbraw/zinc/12/19/90/557121990.db2.gz OZHWHQDNUUYRDQ-UHFFFAOYSA-N 1 2 431.492 3.425 50 0 IGAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(Cl)c(N2CCCC2=O)c1 ZINC000023994684 557130582 /nfs/dbraw/zinc/13/05/82/557130582.db2.gz BQYFTYXZACSSNG-HXUWFJFHSA-N 1 2 427.932 3.270 50 0 IGAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3cccc(Br)c3)o2)CC1 ZINC000024001981 557131297 /nfs/dbraw/zinc/13/12/97/557131297.db2.gz YWOYGWRNUZCEQV-LBPRGKRZSA-N 1 2 425.352 3.144 50 0 IGAALO CNC(=O)C1CC[NH+](CC(=O)c2cc(C)n(CCc3ccc(OC)c(OC)c3)c2C)CC1 ZINC000024781942 557138953 /nfs/dbraw/zinc/13/89/53/557138953.db2.gz ALMPVOPINXSZLX-UHFFFAOYSA-N 1 2 441.572 3.006 50 0 IGAALO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1Br ZINC000024302795 557143508 /nfs/dbraw/zinc/14/35/08/557143508.db2.gz FGIKFXNDTXYSGZ-UHFFFAOYSA-N 1 2 431.330 3.351 50 0 IGAALO O=C(C[NH+]1CCC(O)CC1)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 ZINC000026372229 557240096 /nfs/dbraw/zinc/24/00/96/557240096.db2.gz FLGAGRAXKHVZCJ-FQEVSTJZSA-N 1 2 432.446 3.244 50 0 IGAALO O=C(C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)NCc1ccccc1Cl ZINC000014328029 557334521 /nfs/dbraw/zinc/33/45/21/557334521.db2.gz JJDRNTWMIHASBI-UHFFFAOYSA-N 1 2 428.916 3.322 50 0 IGAALO O=C1C[C@H]([N@@H+]2CCc3sccc3C2)C(=O)N1c1ccc(I)cc1 ZINC000102701269 557365763 /nfs/dbraw/zinc/36/57/63/557365763.db2.gz CVAZVWSUYKYRKN-AWEZNQCLSA-N 1 2 438.290 3.043 50 0 IGAALO O=C1C[C@H]([N@H+]2CCc3sccc3C2)C(=O)N1c1ccc(I)cc1 ZINC000102701269 557365765 /nfs/dbraw/zinc/36/57/65/557365765.db2.gz CVAZVWSUYKYRKN-AWEZNQCLSA-N 1 2 438.290 3.043 50 0 IGAALO CCn1nc(C)c(-c2cc(C(=O)N3CC[NH+](Cc4ccco4)CC3)c3cnn(C)c3n2)c1C ZINC000036613987 557516900 /nfs/dbraw/zinc/51/69/00/557516900.db2.gz VKDQDASTBXYIKO-UHFFFAOYSA-N 1 2 447.543 3.020 50 0 IGAALO O=C(COc1coc(C[NH+]2CCSCC2)cc1=O)N1CCC(Cc2ccccc2)CC1 ZINC000044919093 557540849 /nfs/dbraw/zinc/54/08/49/557540849.db2.gz IKKWQXPJLNHCLG-UHFFFAOYSA-N 1 2 442.581 3.049 50 0 IGAALO C[NH+](C)[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(F)cc1F ZINC000238899389 557842061 /nfs/dbraw/zinc/84/20/61/557842061.db2.gz GDCPOSNVMOWPQH-SFHVURJKSA-N 1 2 429.423 3.424 50 0 IGAALO CCC[N@H+](CC(=O)Nc1ccc(OC)c(OC)c1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000002652198 562929293 /nfs/dbraw/zinc/92/92/93/562929293.db2.gz LOKMUQOXQGJDOI-UHFFFAOYSA-N 1 2 439.434 3.410 50 0 IGAALO CCC[N@@H+](CC(=O)Nc1ccc(OC)c(OC)c1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000002652198 562929294 /nfs/dbraw/zinc/92/92/94/562929294.db2.gz LOKMUQOXQGJDOI-UHFFFAOYSA-N 1 2 439.434 3.410 50 0 IGAALO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC[N@@H+](C)Cc2ccccc2)o1 ZINC000009731586 562976237 /nfs/dbraw/zinc/97/62/37/562976237.db2.gz AZPOWGREULJCPG-UHFFFAOYSA-N 1 2 426.538 3.424 50 0 IGAALO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC[N@H+](C)Cc2ccccc2)o1 ZINC000009731586 562976238 /nfs/dbraw/zinc/97/62/38/562976238.db2.gz AZPOWGREULJCPG-UHFFFAOYSA-N 1 2 426.538 3.424 50 0 IGAALO O=C(COc1coc(C[N@@H+]2CCc3ccccc3C2)cc1=O)Nc1ccc(F)cc1F ZINC000010166474 562978451 /nfs/dbraw/zinc/97/84/51/562978451.db2.gz LLUCPLGEOQOLRU-UHFFFAOYSA-N 1 2 426.419 3.494 50 0 IGAALO O=C(COc1coc(C[N@H+]2CCc3ccccc3C2)cc1=O)Nc1ccc(F)cc1F ZINC000010166474 562978453 /nfs/dbraw/zinc/97/84/53/562978453.db2.gz LLUCPLGEOQOLRU-UHFFFAOYSA-N 1 2 426.419 3.494 50 0 IGAALO COc1ccc(C(=O)N[C@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)C(C)C)cc1 ZINC000023466490 563027256 /nfs/dbraw/zinc/02/72/56/563027256.db2.gz ANSNJKOBZBXHKI-REXAPNPKSA-N 1 2 435.568 3.307 50 0 IGAALO O=C1c2cccc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)c2C(=O)N1C[C@@H]1CCCO1 ZINC000299772677 568756841 /nfs/dbraw/zinc/75/68/41/568756841.db2.gz BEQMYJFHCPURDP-IBGZPJMESA-N 1 2 439.943 3.437 50 0 IGAALO O=C([O-])CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000299785053 568757234 /nfs/dbraw/zinc/75/72/34/568757234.db2.gz LSZYMVCOKCSNDU-RBBKRZOGSA-N 1 2 426.536 3.098 50 0 IGAALO O=C([O-])CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000299785053 568757235 /nfs/dbraw/zinc/75/72/35/568757235.db2.gz LSZYMVCOKCSNDU-RBBKRZOGSA-N 1 2 426.536 3.098 50 0 IGAALO O=C(NCC[NH+]1CCOCC1)c1ccc(-n2c(-c3ccccc3)nc3cccnc32)cc1 ZINC000015681979 568806839 /nfs/dbraw/zinc/80/68/39/568806839.db2.gz JYVNVOJOYOHLGT-UHFFFAOYSA-N 1 2 427.508 3.150 50 0 IGAALO O=C(c1ccc(-n2cnnc2)cc1Cl)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000015867196 568850761 /nfs/dbraw/zinc/85/07/61/568850761.db2.gz RMDZVEOFUYMRQW-UHFFFAOYSA-N 1 2 446.338 3.411 50 0 IGAALO Cc1ccc(S(=O)(=O)N2CCN(c3cc(Nc4ccccn4)nc(C)[nH+]3)CC2)c(C)c1 ZINC000090607968 568890610 /nfs/dbraw/zinc/89/06/10/568890610.db2.gz LXLPZCPNLUNKPF-UHFFFAOYSA-N 1 2 438.557 3.051 50 0 IGAALO Cc1ccnc(Nc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)[nH+]c(C)n2)c1 ZINC000090608012 568890813 /nfs/dbraw/zinc/89/08/13/568890813.db2.gz WRAQNXGRCXTBGX-UHFFFAOYSA-N 1 2 447.499 3.315 50 0 IGAALO Cc1nn(CC(C)C)c(C)c1CCC(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000013011138 568900131 /nfs/dbraw/zinc/90/01/31/568900131.db2.gz DHIPOHSKTNQLJJ-UHFFFAOYSA-N 1 2 439.604 3.308 50 0 IGAALO COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245325926 568915109 /nfs/dbraw/zinc/91/51/09/568915109.db2.gz HTVROKSUZNDXQZ-XFWGSAIBSA-N 1 2 442.874 3.323 50 0 IGAALO COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245325926 568915110 /nfs/dbraw/zinc/91/51/10/568915110.db2.gz HTVROKSUZNDXQZ-XFWGSAIBSA-N 1 2 442.874 3.323 50 0 IGAALO COc1ccccc1C[NH+]1CCN(C(=O)CCNC(=O)c2ccc3ccccc3c2)CC1 ZINC000089473689 568926469 /nfs/dbraw/zinc/92/64/69/568926469.db2.gz NNPPTRWOPSXROI-UHFFFAOYSA-N 1 2 431.536 3.313 50 0 IGAALO CSc1nc2nc(C)c(CC(=O)N3CCC[C@H]3Cn3c(C)[nH+]c4ccccc43)c(C)n2n1 ZINC000089522522 568930720 /nfs/dbraw/zinc/93/07/20/568930720.db2.gz AUWHBXULYZNNLD-KRWDZBQOSA-N 1 2 449.584 3.355 50 0 IGAALO CC[C@H](C)[N@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)Cc1ccc(OC)cc1OC ZINC000036082592 568946835 /nfs/dbraw/zinc/94/68/35/568946835.db2.gz QYAYIAWVLDBPRZ-LPHOPBHVSA-N 1 2 431.533 3.401 50 0 IGAALO CC[C@H](C)[N@@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)Cc1ccc(OC)cc1OC ZINC000036082592 568946836 /nfs/dbraw/zinc/94/68/36/568946836.db2.gz QYAYIAWVLDBPRZ-LPHOPBHVSA-N 1 2 431.533 3.401 50 0 IGAALO CC[N@H+](CCCNC(=O)Cn1c2ccccc2c2cnn(C)c(=O)c21)c1cccc(C)c1 ZINC000064775899 568954871 /nfs/dbraw/zinc/95/48/71/568954871.db2.gz VGELGROXZPSHRU-UHFFFAOYSA-N 1 2 431.540 3.229 50 0 IGAALO CC[N@@H+](CCCNC(=O)Cn1c2ccccc2c2cnn(C)c(=O)c21)c1cccc(C)c1 ZINC000064775899 568954872 /nfs/dbraw/zinc/95/48/72/568954872.db2.gz VGELGROXZPSHRU-UHFFFAOYSA-N 1 2 431.540 3.229 50 0 IGAALO CCOC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156669 568965500 /nfs/dbraw/zinc/96/55/00/568965500.db2.gz LNBPFADIYPEHLT-QGZVFWFLSA-N 1 2 427.570 3.263 50 0 IGAALO CCOC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156669 568965501 /nfs/dbraw/zinc/96/55/01/568965501.db2.gz LNBPFADIYPEHLT-QGZVFWFLSA-N 1 2 427.570 3.263 50 0 IGAALO O=C(COCc1ccccc1)N1CC[NH+]([C@@H](C(=O)NCc2ccccc2)C2CCCC2)CC1 ZINC000036251847 568984131 /nfs/dbraw/zinc/98/41/31/568984131.db2.gz JRBIIQNWDUFOOQ-AREMUKBSSA-N 1 2 449.595 3.223 50 0 IGAALO CC[C@H](C(=O)N1CC[NH+]([C@H](C(=O)N2CCSCC2)C2CCCC2)CC1)c1ccccc1 ZINC000036251227 568984460 /nfs/dbraw/zinc/98/44/60/568984460.db2.gz SZFFEXKCLJGSQX-GOTSBHOMSA-N 1 2 443.657 3.459 50 0 IGAALO O=C(NC[C@H]1CCCO1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036310526 568996633 /nfs/dbraw/zinc/99/66/33/568996633.db2.gz RGZRYASPGHBUIT-NHCUHLMSSA-N 1 2 448.995 3.344 50 0 IGAALO CC[NH+]1CCN(S(=O)(=O)c2c3oc(C(=O)N4CCCCC4)c(C)c3cc(C)c2C)CC1 ZINC000065010695 569088236 /nfs/dbraw/zinc/08/82/36/569088236.db2.gz JFBTVYMLPNMOJL-UHFFFAOYSA-N 1 2 447.601 3.310 50 0 IGAALO CCn1cc(CC[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c2cccnc21 ZINC000065164802 569112751 /nfs/dbraw/zinc/11/27/51/569112751.db2.gz ZAFWEQJHJBFJMT-UHFFFAOYSA-N 1 2 426.586 3.222 50 0 IGAALO Cc1oc2ccn(Cc3cccc(F)c3)c(=O)c2c1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065230428 569118282 /nfs/dbraw/zinc/11/82/82/569118282.db2.gz LMCRQMBRBOSKOJ-UHFFFAOYSA-N 1 2 446.482 3.448 50 0 IGAALO COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)N[C@H](C)C[NH+]4CCOCC4)c32)cc1 ZINC000036618976 569124620 /nfs/dbraw/zinc/12/46/20/569124620.db2.gz FRXPJYINRCWQBL-OAHLLOKOSA-N 1 2 436.512 3.226 50 0 IGAALO COc1ccc(S(=O)(=O)NCCCC[N@@H+]2CCO[C@H](c3ccccc3)C2)cc1Cl ZINC000036700440 569135305 /nfs/dbraw/zinc/13/53/05/569135305.db2.gz ZUWPQPQXTXWGAB-NRFANRHFSA-N 1 2 438.977 3.481 50 0 IGAALO COc1ccc(S(=O)(=O)NCCCC[N@H+]2CCO[C@H](c3ccccc3)C2)cc1Cl ZINC000036700440 569135306 /nfs/dbraw/zinc/13/53/06/569135306.db2.gz ZUWPQPQXTXWGAB-NRFANRHFSA-N 1 2 438.977 3.481 50 0 IGAALO C[C@H]1C[N@H+](CCSc2nnc(-c3c[nH]c4ccccc43)n2C[C@@H]2CCCO2)CCO1 ZINC000170605516 569143686 /nfs/dbraw/zinc/14/36/86/569143686.db2.gz KJXBJKQQVTUNNF-IRXDYDNUSA-N 1 2 427.574 3.418 50 0 IGAALO C[C@H]1C[N@@H+](CCSc2nnc(-c3c[nH]c4ccccc43)n2C[C@@H]2CCCO2)CCO1 ZINC000170605516 569143687 /nfs/dbraw/zinc/14/36/87/569143687.db2.gz KJXBJKQQVTUNNF-IRXDYDNUSA-N 1 2 427.574 3.418 50 0 IGAALO NC(=O)[C@@H]1CCC[N@@H+]1Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000170609139 569144565 /nfs/dbraw/zinc/14/45/65/569144565.db2.gz GYWJPKJGHGMRSI-KRWDZBQOSA-N 1 2 428.341 3.244 50 0 IGAALO NC(=O)[C@@H]1CCC[N@H+]1Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000170609139 569144566 /nfs/dbraw/zinc/14/45/66/569144566.db2.gz GYWJPKJGHGMRSI-KRWDZBQOSA-N 1 2 428.341 3.244 50 0 IGAALO CC[C@](C)(CNC(=O)OC(C)(C)C)C(=O)N1C[C@H]2OCC[N@H+](Cc3ccccc3)[C@@H]2C1 ZINC000089942069 569168435 /nfs/dbraw/zinc/16/84/35/569168435.db2.gz VXZVDOIXGKLBDR-YOSAUDMPSA-N 1 2 431.577 3.039 50 0 IGAALO CC[C@](C)(CNC(=O)OC(C)(C)C)C(=O)N1C[C@H]2OCC[N@@H+](Cc3ccccc3)[C@@H]2C1 ZINC000089942069 569168437 /nfs/dbraw/zinc/16/84/37/569168437.db2.gz VXZVDOIXGKLBDR-YOSAUDMPSA-N 1 2 431.577 3.039 50 0 IGAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)[nH+]1 ZINC000017013986 569170832 /nfs/dbraw/zinc/17/08/32/569170832.db2.gz VTLGIIHKBGTBIK-UHFFFAOYSA-N 1 2 443.504 3.305 50 0 IGAALO O=C(Cn1c(Cc2ccc(Cl)cc2Cl)nc2ccccc21)NCC[NH+]1CCOCC1 ZINC000037397277 569193183 /nfs/dbraw/zinc/19/31/83/569193183.db2.gz ACTPUGFUNIPPDP-UHFFFAOYSA-N 1 2 447.366 3.382 50 0 IGAALO COc1cc(C[N@H+](C)CN2C(=O)N[C@@]3(C2=O)[C@H](C)CCC[C@@H]3C)ccc1OC(F)F ZINC000253388045 569264313 /nfs/dbraw/zinc/26/43/13/569264313.db2.gz MZXHFMNJSMABLT-JORQVXCQSA-N 1 2 425.476 3.433 50 0 IGAALO COc1cc(C[N@@H+](C)CN2C(=O)N[C@@]3(C2=O)[C@H](C)CCC[C@@H]3C)ccc1OC(F)F ZINC000253388045 569264315 /nfs/dbraw/zinc/26/43/15/569264315.db2.gz MZXHFMNJSMABLT-JORQVXCQSA-N 1 2 425.476 3.433 50 0 IGAALO COc1ccc(C(=O)NCc2[nH+]ccn2CC(C)C)cc1S(=O)(=O)N1CCCCCC1 ZINC000078875094 569319737 /nfs/dbraw/zinc/31/97/37/569319737.db2.gz CXYKBNITPWDFBI-UHFFFAOYSA-N 1 2 448.589 3.042 50 0 IGAALO Cc1c2cccc(F)c2oc1C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000095392692 569363419 /nfs/dbraw/zinc/36/34/19/569363419.db2.gz CJZUPHATPKCIOH-UHFFFAOYSA-N 1 2 431.489 3.069 50 0 IGAALO Cc1ccnc(-n2cc(S(=O)(=O)N3CCC[N@H+](Cc4ccc(Cl)cc4)CC3)cn2)c1 ZINC000095431112 569366280 /nfs/dbraw/zinc/36/62/80/569366280.db2.gz XVVKYYGXTUVNCV-UHFFFAOYSA-N 1 2 445.976 3.126 50 0 IGAALO Cc1ccnc(-n2cc(S(=O)(=O)N3CCC[N@@H+](Cc4ccc(Cl)cc4)CC3)cn2)c1 ZINC000095431112 569366281 /nfs/dbraw/zinc/36/62/81/569366281.db2.gz XVVKYYGXTUVNCV-UHFFFAOYSA-N 1 2 445.976 3.126 50 0 IGAALO 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JOXCPKMTJAZJMP-UHFFFAOYSA-N 1 2 435.568 3.014 50 0 IGAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCC(Cc2ccccc2)CC1 ZINC000022797444 526774847 /nfs/dbraw/zinc/77/48/47/526774847.db2.gz JOXCPKMTJAZJMP-UHFFFAOYSA-N 1 2 435.568 3.014 50 0 IGAALO O=C(COC(=O)c1ccc(C[NH+]2CCOCC2)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000022358742 526912686 /nfs/dbraw/zinc/91/26/86/526912686.db2.gz FJBVTUUBZWLGKT-UHFFFAOYSA-N 1 2 436.552 3.157 50 0 IGAALO O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000021521280 527148576 /nfs/dbraw/zinc/14/85/76/527148576.db2.gz ZLFWHNABOUYLKJ-QHCPKHFHSA-N 1 2 444.535 3.096 50 0 IGAALO O=S(=O)(Nc1ccc(C[NH+]2CCN(c3ccccn3)CC2)cc1)c1ccc(F)cc1F ZINC000035598041 527248794 /nfs/dbraw/zinc/24/87/94/527248794.db2.gz FLRNJXPNOVBFGH-UHFFFAOYSA-N 1 2 444.507 3.483 50 0 IGAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000023774427 527451594 /nfs/dbraw/zinc/45/15/94/527451594.db2.gz NCJUACJAXUKWSV-KIZRYQFWSA-N 1 2 435.572 3.284 50 0 IGAALO O=c1cc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)nc2ccc(Br)cn12 ZINC000022793228 527477986 /nfs/dbraw/zinc/47/79/86/527477986.db2.gz NKXZBQXQWUXYMP-QPJJXVBHSA-N 1 2 439.357 3.288 50 0 IGAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000032541785 556272168 /nfs/dbraw/zinc/27/21/68/556272168.db2.gz SRTCTXIUAQHJSE-AWEZNQCLSA-N 1 2 432.512 3.471 50 0 IGAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000032541785 556272169 /nfs/dbraw/zinc/27/21/69/556272169.db2.gz SRTCTXIUAQHJSE-AWEZNQCLSA-N 1 2 432.512 3.471 50 0 IGAALO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2cccc(F)c2)cc1OC ZINC000013721024 556289910 /nfs/dbraw/zinc/28/99/10/556289910.db2.gz QKFYVZPHHPZCBR-UHFFFAOYSA-N 1 2 433.549 3.374 50 0 IGAALO CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)CC2=CSC3=[NH+]CCN23)C1 ZINC000011843918 556367142 /nfs/dbraw/zinc/36/71/42/556367142.db2.gz NPMDHNZDERDXGG-QFIPXVFZSA-N 1 2 449.523 3.329 50 0 IGAALO CC(C)c1noc([C@H](C)Sc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)n1 ZINC000013018539 556439387 /nfs/dbraw/zinc/43/93/87/556439387.db2.gz RMVIMLJALBRBQW-INIZCTEOSA-N 1 2 443.573 3.479 50 0 IGAALO O=C(C[NH+]1CCN(Cc2ccc(Br)cc2F)CC1)NCc1ccsc1 ZINC000072272380 556444246 /nfs/dbraw/zinc/44/42/46/556444246.db2.gz CCMVKBZGQHPDBN-UHFFFAOYSA-N 1 2 426.355 3.084 50 0 IGAALO Cc1cc(=O)c(C(=O)NCc2ccccc2Cn2cc[nH+]c2)nn1-c1ccccc1Cl ZINC000032860055 556446546 /nfs/dbraw/zinc/44/65/46/556446546.db2.gz GHAIBRYYZILKIG-UHFFFAOYSA-N 1 2 433.899 3.369 50 0 IGAALO Cc1nn(C)c(C)c1[C@H](C)NC(=O)CC[C@@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1 ZINC000065245335 556456552 /nfs/dbraw/zinc/45/65/52/556456552.db2.gz UFTGWPRUPYKJHI-YJBOKZPZSA-N 1 2 425.581 3.275 50 0 IGAALO Cc1nn(C)c(C)c1[C@H](C)NC(=O)CC[C@@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1 ZINC000065245335 556456555 /nfs/dbraw/zinc/45/65/55/556456555.db2.gz UFTGWPRUPYKJHI-YJBOKZPZSA-N 1 2 425.581 3.275 50 0 IGAALO COc1ccc(CN2C(=O)C[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 ZINC000014944540 556459561 /nfs/dbraw/zinc/45/95/61/556459561.db2.gz MZUYFTZPBLCJFW-FQEVSTJZSA-N 1 2 447.457 3.164 50 0 IGAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000013108461 556462349 /nfs/dbraw/zinc/46/23/49/556462349.db2.gz AXAAMQWBEYNTEQ-UHFFFAOYSA-N 1 2 431.540 3.452 50 0 IGAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000013108461 556462352 /nfs/dbraw/zinc/46/23/52/556462352.db2.gz AXAAMQWBEYNTEQ-UHFFFAOYSA-N 1 2 431.540 3.452 50 0 IGAALO Cc1nnc(SCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)n1Cc1ccccc1 ZINC000028943382 556464774 /nfs/dbraw/zinc/46/47/74/556464774.db2.gz OBPXNAUCAVWKDV-OAQYLSRUSA-N 1 2 432.553 3.366 50 0 IGAALO C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)Cc1ccc2c(c1)OCCO2 ZINC000029119204 556467732 /nfs/dbraw/zinc/46/77/32/556467732.db2.gz ZVWVDZIGVDYJPG-LJQANCHMSA-N 1 2 449.429 3.196 50 0 IGAALO C[N@@H+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)Cc1ccc2c(c1)OCCO2 ZINC000029119204 556467735 /nfs/dbraw/zinc/46/77/35/556467735.db2.gz ZVWVDZIGVDYJPG-LJQANCHMSA-N 1 2 449.429 3.196 50 0 IGAALO COc1cc(OC)cc([C@@H](NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)c2[nH+]ccn2C)c1 ZINC000029132084 556468043 /nfs/dbraw/zinc/46/80/43/556468043.db2.gz RBXFAHRPBAVVBS-UZUQRXQVSA-N 1 2 448.523 3.234 50 0 IGAALO CCOC(=O)C1=C(C[N@H+](C)CCOc2ccccc2Cl)NC(=O)N[C@H]1c1ccco1 ZINC000029154296 556469041 /nfs/dbraw/zinc/46/90/41/556469041.db2.gz JXVVQBBYIAEEPM-IBGZPJMESA-N 1 2 433.892 3.115 50 0 IGAALO CCOC(=O)C1=C(C[N@@H+](C)CCOc2ccccc2Cl)NC(=O)N[C@H]1c1ccco1 ZINC000029154296 556469042 /nfs/dbraw/zinc/46/90/42/556469042.db2.gz JXVVQBBYIAEEPM-IBGZPJMESA-N 1 2 433.892 3.115 50 0 IGAALO COc1ccc(NC(=O)Cn2c(C[NH+]3CCCCC3)nc3ccccc3c2=O)cc1OC ZINC000013117940 556471143 /nfs/dbraw/zinc/47/11/43/556471143.db2.gz WLBLCDLQDROYRK-UHFFFAOYSA-N 1 2 436.512 3.038 50 0 IGAALO O=C(CSc1nnc(CCC2CCCC2)[nH]1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000029621958 556479101 /nfs/dbraw/zinc/47/91/01/556479101.db2.gz GOXVHZUYYHWSPJ-UHFFFAOYSA-N 1 2 435.638 3.171 50 0 IGAALO O=C(CSc1n[nH]c(CCC2CCCC2)n1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000029621958 556479104 /nfs/dbraw/zinc/47/91/04/556479104.db2.gz GOXVHZUYYHWSPJ-UHFFFAOYSA-N 1 2 435.638 3.171 50 0 IGAALO O=C(CSc1nc(CCC2CCCC2)n[nH]1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000029621958 556479106 /nfs/dbraw/zinc/47/91/06/556479106.db2.gz GOXVHZUYYHWSPJ-UHFFFAOYSA-N 1 2 435.638 3.171 50 0 IGAALO O=C(c1ccoc1)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000015007219 556481901 /nfs/dbraw/zinc/48/19/01/556481901.db2.gz XYGOAFXIHKEWNC-KURNWNDPSA-N 1 2 433.552 3.380 50 0 IGAALO Cc1ccc(-n2cc(C[N@H+](CCO)[C@H]3CCS(=O)(=O)C3)c(-c3cccc(C)c3)n2)cc1 ZINC000015073186 556497423 /nfs/dbraw/zinc/49/74/23/556497423.db2.gz RQYUGAOROPLBPU-QHCPKHFHSA-N 1 2 439.581 3.138 50 0 IGAALO Cc1ccc(-n2cc(C[N@@H+](CCO)[C@H]3CCS(=O)(=O)C3)c(-c3cccc(C)c3)n2)cc1 ZINC000015073186 556497424 /nfs/dbraw/zinc/49/74/24/556497424.db2.gz RQYUGAOROPLBPU-QHCPKHFHSA-N 1 2 439.581 3.138 50 0 IGAALO CCOC(=O)c1n[nH]cc1C[N@@H+]1CCC[C@](Cc2ccc(F)cc2F)(C(=O)OCC)C1 ZINC000015080490 556501145 /nfs/dbraw/zinc/50/11/45/556501145.db2.gz AFAKEIFQAISAFV-JOCHJYFZSA-N 1 2 435.471 3.253 50 0 IGAALO CCOC(=O)c1n[nH]cc1C[N@H+]1CCC[C@](Cc2ccc(F)cc2F)(C(=O)OCC)C1 ZINC000015080490 556501149 /nfs/dbraw/zinc/50/11/49/556501149.db2.gz AFAKEIFQAISAFV-JOCHJYFZSA-N 1 2 435.471 3.253 50 0 IGAALO O=C([C@H](Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O)N1CC[NH+]=C1c1ccccc1 ZINC000013536780 556513285 /nfs/dbraw/zinc/51/32/85/556513285.db2.gz DZHDHAJSPBXVPP-BDTNDASRSA-N 1 2 429.520 3.062 50 0 IGAALO O=C(NC1(C(=O)NCc2ccc(Cn3cc[nH+]c3)cc2)CCCC1)c1[nH]nc2ccccc21 ZINC000072301601 556525489 /nfs/dbraw/zinc/52/54/89/556525489.db2.gz UPHUKVBPHPAFHV-UHFFFAOYSA-N 1 2 442.523 3.167 50 0 IGAALO CCCOc1ccc2ccccc2c1C[N@H+](C)[C@@H](C)C(=O)N(CC)[C@@H]1CCS(=O)(=O)C1 ZINC000016354884 556602286 /nfs/dbraw/zinc/60/22/86/556602286.db2.gz JVDRQXQXVPXVQL-AZUAARDMSA-N 1 2 446.613 3.485 50 0 IGAALO CCCOc1ccc2ccccc2c1C[N@@H+](C)[C@@H](C)C(=O)N(CC)[C@@H]1CCS(=O)(=O)C1 ZINC000016354884 556602288 /nfs/dbraw/zinc/60/22/88/556602288.db2.gz JVDRQXQXVPXVQL-AZUAARDMSA-N 1 2 446.613 3.485 50 0 IGAALO CCc1nn2c(ncc3c2ccn(CC[NH+]2CCOCC2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040397557 556639769 /nfs/dbraw/zinc/63/97/69/556639769.db2.gz UHXKGXNXKJNDSI-UHFFFAOYSA-N 1 2 437.931 3.259 50 0 IGAALO CCCOc1ccc2ccccc2c1C[N@H+](C)[C@@H](C)C(=O)N(CC)[C@H]1CCS(=O)(=O)C1 ZINC000248038110 556657779 /nfs/dbraw/zinc/65/77/79/556657779.db2.gz JVDRQXQXVPXVQL-ICSRJNTNSA-N 1 2 446.613 3.485 50 0 IGAALO CCCOc1ccc2ccccc2c1C[N@@H+](C)[C@@H](C)C(=O)N(CC)[C@H]1CCS(=O)(=O)C1 ZINC000248038110 556657782 /nfs/dbraw/zinc/65/77/82/556657782.db2.gz JVDRQXQXVPXVQL-ICSRJNTNSA-N 1 2 446.613 3.485 50 0 IGAALO C[NH+]1CCN(C(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)CC1 ZINC000033013607 556663196 /nfs/dbraw/zinc/66/31/96/556663196.db2.gz FZFHJBLZLSOVBJ-UHFFFAOYSA-N 1 2 427.961 3.454 50 0 IGAALO CCCc1nnc(C(=O)Nc2cccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)s1 ZINC000033022734 556687885 /nfs/dbraw/zinc/68/78/85/556687885.db2.gz MONIMZRODVFOAS-UHFFFAOYSA-N 1 2 436.541 3.100 50 0 IGAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)no3)sc2C)CC1 ZINC000046141404 556692773 /nfs/dbraw/zinc/69/27/73/556692773.db2.gz MZIMUKAAQCXYGA-UHFFFAOYSA-N 1 2 436.534 3.239 50 0 IGAALO O=C(NC[C@@H]1Cc2cc(F)cc(-c3cccnc3)c2O1)C1([NH+]2CCOCC2)CCCCC1 ZINC000019224699 556716728 /nfs/dbraw/zinc/71/67/28/556716728.db2.gz ARBGMGRSMXZTQE-NRFANRHFSA-N 1 2 439.531 3.343 50 0 IGAALO COc1ccc(C(=O)N2C[C@H](O)[C@@H]([N@H+](C)Cc3csc(-c4cccs4)n3)C2)cc1 ZINC000055166259 556736183 /nfs/dbraw/zinc/73/61/83/556736183.db2.gz AOUMCVXZABGDQF-ROUUACIJSA-N 1 2 429.567 3.198 50 0 IGAALO COc1ccc(C(=O)N2C[C@H](O)[C@@H]([N@@H+](C)Cc3csc(-c4cccs4)n3)C2)cc1 ZINC000055166259 556736186 /nfs/dbraw/zinc/73/61/86/556736186.db2.gz AOUMCVXZABGDQF-ROUUACIJSA-N 1 2 429.567 3.198 50 0 IGAALO CN(Cc1cccc(C(F)(F)F)c1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(F)c1 ZINC000055182679 556736976 /nfs/dbraw/zinc/73/69/76/556736976.db2.gz ZEWRRJNDVDFXIK-IBGZPJMESA-N 1 2 437.437 3.194 50 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C[C@H](CNC(=O)c1ccoc1)Oc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000299781630 568757279 /nfs/dbraw/zinc/75/72/79/568757279.db2.gz VMDLTPHMGHSXOE-HXUWFJFHSA-N 1 2 434.540 3.190 50 0 IGAALO C[N@@H+]1CCN(C(=O)Nc2ccc(F)cc2OC(F)F)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000084240589 568796574 /nfs/dbraw/zinc/79/65/74/568796574.db2.gz XSJQNQRTQVHWRW-ZDUSSCGKSA-N 1 2 432.443 3.100 50 0 IGAALO C[N@H+]1CCN(C(=O)Nc2ccc(F)cc2OC(F)F)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000084240589 568796575 /nfs/dbraw/zinc/79/65/75/568796575.db2.gz XSJQNQRTQVHWRW-ZDUSSCGKSA-N 1 2 432.443 3.100 50 0 IGAALO Cc1cc2c(cc1S(=O)(=O)NCC[C@@H](C)[NH+]1CCOCC1)[nH]c1c2C(=O)CC(C)(C)C1 ZINC000015733784 568816091 /nfs/dbraw/zinc/81/60/91/568816091.db2.gz UJUPOQJXHRVHGV-MRXNPFEDSA-N 1 2 447.601 3.021 50 0 IGAALO c1ccc(C2=NN3CCC[C@@H]3[C@H]2c2ccnc3cc(OCC[NH+]4CCOCC4)ccc32)nc1 ZINC000102203252 568880951 /nfs/dbraw/zinc/88/09/51/568880951.db2.gz OOKYRHQSMYPHOE-JWQCQUIFSA-N 1 2 443.551 3.307 50 0 IGAALO 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