smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C[NH+]2CCN(C(=O)C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)c1 ZINC000022515562 524395664 /nfs/dbraw/zinc/39/56/64/524395664.db2.gz GZYHALPOGLTZDZ-QHCPKHFHSA-N 2 2 435.568 3.248 50 0 IGAALP Cc1cccc(C[NH+]2CCN(C(=O)C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)c1 ZINC000022515562 524395675 /nfs/dbraw/zinc/39/56/75/524395675.db2.gz GZYHALPOGLTZDZ-QHCPKHFHSA-N 2 2 435.568 3.248 50 0 IGAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000014751647 556443641 /nfs/dbraw/zinc/44/36/41/556443641.db2.gz XTSGAQDLYCBXAO-LEWJYISDSA-N 2 2 436.531 3.425 50 0 IGAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccccc2)C1 ZINC000014751647 556443645 /nfs/dbraw/zinc/44/36/45/556443645.db2.gz XTSGAQDLYCBXAO-LEWJYISDSA-N 2 2 436.531 3.425 50 0 IGAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000014751647 556443648 /nfs/dbraw/zinc/44/36/48/556443648.db2.gz XTSGAQDLYCBXAO-LEWJYISDSA-N 2 2 436.531 3.425 50 0 IGAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccccc2)C1 ZINC000014751647 556443651 /nfs/dbraw/zinc/44/36/51/556443651.db2.gz XTSGAQDLYCBXAO-LEWJYISDSA-N 2 2 436.531 3.425 50 0 IGAALP CC1CC[NH+]([C@H](CNC(=O)NCc2cc[nH+]c(N3CCOCC3)c2)c2cccs2)CC1 ZINC000029323698 556472279 /nfs/dbraw/zinc/47/22/79/556472279.db2.gz BQYKCJUOFIPLPF-HXUWFJFHSA-N 2 2 443.617 3.252 50 0 IGAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)Cc3ccc(C)cc3)cc2OC)CC1 ZINC000019606684 556831380 /nfs/dbraw/zinc/83/13/80/556831380.db2.gz JKMCBIGVANZNDQ-XMMPIXPASA-N 2 2 441.616 3.013 50 0 IGAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3ccc(C)cc3)cc2OC)CC1 ZINC000019606684 556831383 /nfs/dbraw/zinc/83/13/83/556831383.db2.gz JKMCBIGVANZNDQ-XMMPIXPASA-N 2 2 441.616 3.013 50 0 IGAALP CCOc1ccc(NC(=O)N2CCN(c3cc(-n4c[nH+]c(C)c4C)nc(C)[nH+]3)CC2)cc1 ZINC000072115714 556897965 /nfs/dbraw/zinc/89/79/65/556897965.db2.gz OLDZELMGUAXGHH-UHFFFAOYSA-N 2 2 435.532 3.340 50 0 IGAALP Cc1ccc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc1 ZINC000020102895 556980822 /nfs/dbraw/zinc/98/08/22/556980822.db2.gz CAVYJRHTAWEVOM-UHFFFAOYSA-N 2 2 435.568 3.280 50 0 IGAALP COc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022942527 557053844 /nfs/dbraw/zinc/05/38/44/557053844.db2.gz VPVZSJWIKJRMGN-UHFFFAOYSA-N 2 2 443.769 3.362 50 0 IGAALP O=C1C[C@@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000101076787 557282336 /nfs/dbraw/zinc/28/23/36/557282336.db2.gz LKWFPIJVILFXEG-HXUWFJFHSA-N 2 2 442.357 3.335 50 0 IGAALP O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000101408754 557284080 /nfs/dbraw/zinc/28/40/80/557284080.db2.gz NVMNFINBQQPFAD-UHFFFAOYSA-N 2 2 431.536 3.226 50 0 IGAALP Cc1nn(C)cc1C[NH+]1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000299769305 568756667 /nfs/dbraw/zinc/75/66/67/568756667.db2.gz WMDQLFFWLLDOCL-UPXASZCJSA-N 2 2 447.627 3.188 50 0 IGAALP CCC[NH+]1CCN(c2ncc3c(n2)CC[N@@H+](Cc2ccc(OCC)c(OCC)c2)C3)CC1 ZINC000015779585 568825003 /nfs/dbraw/zinc/82/50/03/568825003.db2.gz KBNZQFFOYRNNMF-UHFFFAOYSA-N 2 2 439.604 3.364 50 0 IGAALP CCC[NH+]1CCN(c2ncc3c(n2)CC[N@H+](Cc2ccc(OCC)c(OCC)c2)C3)CC1 ZINC000015779585 568825005 /nfs/dbraw/zinc/82/50/05/568825005.db2.gz KBNZQFFOYRNNMF-UHFFFAOYSA-N 2 2 439.604 3.364 50 0 IGAALP COc1cc(C[NH2+]C[C@@H](O)Cn2c[nH+]c3cc(C)c(C)cc32)c(Br)cc1O ZINC000078823024 569319441 /nfs/dbraw/zinc/31/94/41/569319441.db2.gz LICCGSSTADIADZ-OAHLLOKOSA-N 2 2 434.334 3.281 50 0 IGAALP CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000230080342 569434149 /nfs/dbraw/zinc/43/41/49/569434149.db2.gz NRDQZTCWQCIOSU-FYYLOGMGSA-N 2 2 437.588 3.174 50 0 IGAALP CC[C@@H]1CCCC[N@H+]1CCCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000230080342 569434150 /nfs/dbraw/zinc/43/41/50/569434150.db2.gz NRDQZTCWQCIOSU-FYYLOGMGSA-N 2 2 437.588 3.174 50 0 IGAALP O=C(CC[C@@H]1CCC[N@H+](Cc2cccc3nccnc23)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012387253 526554418 /nfs/dbraw/zinc/55/44/18/526554418.db2.gz TUWBFEHIEOXSRD-NRFANRHFSA-N 2 2 444.583 3.366 50 0 IGAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2cccc3nccnc23)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012387253 526554422 /nfs/dbraw/zinc/55/44/22/526554422.db2.gz TUWBFEHIEOXSRD-NRFANRHFSA-N 2 2 444.583 3.366 50 0 IGAALP Cc1[nH+]ccn1-c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3cc[nH+]cc3)cc2)cn1 ZINC000069508591 527376717 /nfs/dbraw/zinc/37/67/17/527376717.db2.gz BHQMCKRFNBYUJD-UHFFFAOYSA-N 2 2 434.481 3.024 50 0 IGAALP COCCc1ncc(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccc(-n4cc[nH+]c4C)cc3)C2)cn1 ZINC000011936620 556378826 /nfs/dbraw/zinc/37/88/26/556378826.db2.gz XFMNDMZUMOXQHJ-HXUWFJFHSA-N 2 2 434.544 3.010 50 0 IGAALP COCCc1ncc(C[N@H+]2CCC[C@@H](C(=O)Nc3ccc(-n4cc[nH+]c4C)cc3)C2)cn1 ZINC000011936620 556378828 /nfs/dbraw/zinc/37/88/28/556378828.db2.gz XFMNDMZUMOXQHJ-HXUWFJFHSA-N 2 2 434.544 3.010 50 0 IGAALP CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H]([NH+]1CCC([NH+]3CCCCC3)CC1)CC2 ZINC000019229106 556717697 /nfs/dbraw/zinc/71/76/97/556717697.db2.gz LBMAVOPGWOTYJL-FQEVSTJZSA-N 2 2 439.604 3.093 50 0 IGAALP COc1cc(C[NH+]2CCN(C3CC[NH+](Cc4ccccc4)CC3)CC2)cc(OC)c1OC ZINC000019831630 556926816 /nfs/dbraw/zinc/92/68/16/556926816.db2.gz UNQMKMNCFILAKS-UHFFFAOYSA-N 2 2 439.600 3.495 50 0 IGAALP COc1cc(CN2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)cc(OC)c1OC ZINC000019831630 556926821 /nfs/dbraw/zinc/92/68/21/556926821.db2.gz UNQMKMNCFILAKS-UHFFFAOYSA-N 2 2 439.600 3.495 50 0 IGAALP CC1CC[NH+]([C@@H](CNC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c2cccs2)CC1 ZINC000027334782 557260589 /nfs/dbraw/zinc/26/05/89/557260589.db2.gz RTAZJUHGAIMEDQ-FQEVSTJZSA-N 2 2 443.617 3.252 50 0 IGAALP O=C(C[N@H+]1CC=C(c2cnn(-c3ccccc3Cl)c2)CC1)NCC[NH+]1CCCCC1 ZINC000064889428 568980045 /nfs/dbraw/zinc/98/00/45/568980045.db2.gz VZAFOSDPAWXQKO-UHFFFAOYSA-N 2 2 427.980 3.217 50 0 IGAALP O=C(C[N@@H+]1CC=C(c2cnn(-c3ccccc3Cl)c2)CC1)NCC[NH+]1CCCCC1 ZINC000064889428 568980048 /nfs/dbraw/zinc/98/00/48/568980048.db2.gz VZAFOSDPAWXQKO-UHFFFAOYSA-N 2 2 427.980 3.217 50 0 IGAALP CC[NH+](CC)CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036256337 568984998 /nfs/dbraw/zinc/98/49/98/568984998.db2.gz JOGNBZCDQCDECN-JOCHJYFZSA-N 2 2 449.039 3.115 50 0 IGAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)COCC(C)C)CC2)c1Cc1ccc(F)cc1 ZINC000036340782 569078490 /nfs/dbraw/zinc/07/84/90/569078490.db2.gz XMMMMRPFJSIFCW-JOCHJYFZSA-N 2 2 444.595 3.233 50 0 IGAALP Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@H](O)COCC(C)C)CC2)cc1 ZINC000036340482 569078968 /nfs/dbraw/zinc/07/89/68/569078968.db2.gz RDNSZACUJFXSSC-QHCPKHFHSA-N 2 2 426.605 3.148 50 0 IGAALP COc1ccc(OC)c(C[NH+]2CCC([NH+]3CCN(c4ccccc4OC)CC3)CC2)c1 ZINC000004547577 132272186 /nfs/dbraw/zinc/27/21/86/132272186.db2.gz WYNDWJVTCWHMGI-UHFFFAOYSA-N 2 2 425.573 3.499 50 0 IGAALP CCc1[nH+]ccn1CCC(=O)N1CCC[C@@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000012306913 522582718 /nfs/dbraw/zinc/58/27/18/522582718.db2.gz GVSQXPKLERFVKG-OAQYLSRUSA-N 2 2 429.996 3.302 50 0 IGAALP CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000020682760 523020109 /nfs/dbraw/zinc/02/01/09/523020109.db2.gz NRDQZTCWQCIOSU-GMAHTHKFSA-N 2 2 437.588 3.174 50 0 IGAALP CC[C@H]1CCCC[N@H+]1CCCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000020682760 523020123 /nfs/dbraw/zinc/02/01/23/523020123.db2.gz NRDQZTCWQCIOSU-GMAHTHKFSA-N 2 2 437.588 3.174 50 0 IGAALP COc1ccc(-c2noc(C[NH+]3CCC(C[NH+]4CCCCC4)CC3)n2)c(OC)c1OC ZINC000012597672 523287877 /nfs/dbraw/zinc/28/78/77/523287877.db2.gz RFJFGRRGSKBBPI-UHFFFAOYSA-N 2 2 430.549 3.460 50 0 IGAALP COc1ccc(OC)c(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC2)c1 ZINC000015856070 556557651 /nfs/dbraw/zinc/55/76/51/556557651.db2.gz RHBYCGZBQXWINM-UHFFFAOYSA-N 2 2 437.584 3.260 50 0 IGAALP COc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1cccc(Cl)c1 ZINC000040720040 556645528 /nfs/dbraw/zinc/64/55/28/556645528.db2.gz ZITSCEWDVUEWFV-UHFFFAOYSA-N 2 2 443.769 3.362 50 0 IGAALP COc1cc(C[N@H+](C)Cc2cnccn2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000011842403 556660574 /nfs/dbraw/zinc/66/05/74/556660574.db2.gz BKAQUTGOHYLCTC-JOCHJYFZSA-N 2 2 428.577 3.123 50 0 IGAALP COc1cc(C[N@@H+](C)Cc2cnccn2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000011842403 556660576 /nfs/dbraw/zinc/66/05/76/556660576.db2.gz BKAQUTGOHYLCTC-JOCHJYFZSA-N 2 2 428.577 3.123 50 0 IGAALP COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(C[NH+]3CCCCCC3)c1O)CC2 ZINC000100796308 556675020 /nfs/dbraw/zinc/67/50/20/556675020.db2.gz SNURUUXEFPZVQT-UHFFFAOYSA-N 2 2 428.529 3.297 50 0 IGAALP COc1cc2c(cc1OC)C[N@@H+](Cc1coc(=O)c(C[NH+]3CCCCCC3)c1O)CC2 ZINC000100796308 556675022 /nfs/dbraw/zinc/67/50/22/556675022.db2.gz SNURUUXEFPZVQT-UHFFFAOYSA-N 2 2 428.529 3.297 50 0 IGAALP Cc1cccc(C[NH+]2CCC([NH+]3CCC(C(=O)N4CCOc5ccccc5C4)CC3)CC2)n1 ZINC000055245382 556738917 /nfs/dbraw/zinc/73/89/17/556738917.db2.gz FTFCVNSYJSYLEZ-UHFFFAOYSA-N 2 2 448.611 3.488 50 0 IGAALP COc1ccc(C[NH+]2CCN(C3CC[NH+](Cc4ccccc4)CC3)CC2)c(OC)c1OC ZINC000019789390 556914617 /nfs/dbraw/zinc/91/46/17/556914617.db2.gz ONIGSJFBMMCFCS-UHFFFAOYSA-N 2 2 439.600 3.495 50 0 IGAALP COc1cc(OC)c(OC)cc1C[NH+]1CCN(C2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000019831934 556927036 /nfs/dbraw/zinc/92/70/36/556927036.db2.gz WOULJCSHTVRAEL-UHFFFAOYSA-N 2 2 439.600 3.495 50 0 IGAALP Cc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)NCCN2CC[NH+](C)CC2)cc1 ZINC000033298607 557074593 /nfs/dbraw/zinc/07/45/93/557074593.db2.gz JGVQSCHDDQNIIN-UHFFFAOYSA-N 2 2 437.613 3.001 50 0 IGAALP COc1ccc(C[N@H+](C)Cc2nc(C)c[nH]2)cc1OC[C@H](O)C[NH+](C)Cc1ccccc1 ZINC000015065534 568635214 /nfs/dbraw/zinc/63/52/14/568635214.db2.gz VGFFYYQKWWLJAM-JOCHJYFZSA-N 2 2 438.572 3.230 50 0 IGAALP COc1ccc(C[N@@H+](C)Cc2nc(C)c[nH]2)cc1OC[C@H](O)C[NH+](C)Cc1ccccc1 ZINC000015065534 568635217 /nfs/dbraw/zinc/63/52/17/568635217.db2.gz VGFFYYQKWWLJAM-JOCHJYFZSA-N 2 2 438.572 3.230 50 0 IGAALP COc1ccc(C[NH+](C)Cc2nc(C)c[nH]2)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000015065534 568635218 /nfs/dbraw/zinc/63/52/18/568635218.db2.gz VGFFYYQKWWLJAM-JOCHJYFZSA-N 2 2 438.572 3.230 50 0 IGAALP COc1ccc(C[NH+](C)Cc2nc(C)c[nH]2)cc1OC[C@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000015065534 568635222 /nfs/dbraw/zinc/63/52/22/568635222.db2.gz VGFFYYQKWWLJAM-JOCHJYFZSA-N 2 2 438.572 3.230 50 0 IGAALP Cc1[nH+]ccn1CC(=O)N1CCC[C@@]2(C1)Nc1ccccc1NC2=[NH+]Cc1ccccc1 ZINC000065259933 569124795 /nfs/dbraw/zinc/12/47/95/569124795.db2.gz SYZONQFKEZZIPI-VWLOTQADSA-N 2 2 428.540 3.498 50 0 IGAALP Cc1cccc(-c2ncc(C[N@H+]3CCN(C4CC[NH+](C(C)C)CC4)[C@@H](CCO)C3)cn2)c1 ZINC000019839324 569330229 /nfs/dbraw/zinc/33/02/29/569330229.db2.gz ZNWGQQZGFNNSKT-VWLOTQADSA-N 2 2 437.632 3.193 50 0 IGAALP Cc1cccc(-c2ncc(C[N@@H+]3CCN(C4CC[NH+](C(C)C)CC4)[C@@H](CCO)C3)cn2)c1 ZINC000019839324 569330231 /nfs/dbraw/zinc/33/02/31/569330231.db2.gz ZNWGQQZGFNNSKT-VWLOTQADSA-N 2 2 437.632 3.193 50 0 IGAALP CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c1C ZINC000035446523 521383525 /nfs/dbraw/zinc/38/35/25/521383525.db2.gz DNVGIXRXXGTVKB-UHFFFAOYSA-N 2 2 446.636 3.197 50 0 IGAALP COc1cc(C[NH2+]CCCn2cc[nH+]c2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012303040 522449646 /nfs/dbraw/zinc/44/96/46/522449646.db2.gz SFFAQBGKDHLWDP-QFIPXVFZSA-N 3 2 430.593 3.077 50 0 IGAALP CCOc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1cccc(C)c1 ZINC000040720440 556646270 /nfs/dbraw/zinc/64/62/70/556646270.db2.gz QKQADHLXNWGAMN-UHFFFAOYSA-N 2 2 437.378 3.407 50 0 IGAALP CCN1CC[NH+](C[C@@H](O)COc2cccc(C[NH2+]Cc3cccc(SC)c3)c2)CC1 ZINC000019222184 556716144 /nfs/dbraw/zinc/71/61/44/556716144.db2.gz XGFYAHZWPSXZLV-JOCHJYFZSA-N 2 2 429.630 3.076 50 0 IGAALP Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2cc(-n3cc[nH+]c3C)nc[nH+]2)CC1 ZINC000067603394 556843636 /nfs/dbraw/zinc/84/36/36/556843636.db2.gz RSVXAWVFVAHTHN-UHFFFAOYSA-N 2 2 445.552 3.365 50 0 IGAALP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[NH+]3CCCCCC3)c2O)CC1 ZINC000101372077 557278827 /nfs/dbraw/zinc/27/88/27/557278827.db2.gz NDAPSQXEOLDDAY-UHFFFAOYSA-N 2 2 427.545 3.052 50 0 IGAALP CC(C)[C@@H](NC(=O)C[N@@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1)c1ccc2c(c1)OCCCO2 ZINC000084456328 568798222 /nfs/dbraw/zinc/79/82/22/568798222.db2.gz RSQXAORWXFWUKL-KBMIEXCESA-N 2 2 440.588 3.349 50 0 IGAALP CC(C)[C@@H](NC(=O)C[N@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1)c1ccc2c(c1)OCCCO2 ZINC000084456328 568798224 /nfs/dbraw/zinc/79/82/24/568798224.db2.gz RSQXAORWXFWUKL-KBMIEXCESA-N 2 2 440.588 3.349 50 0 IGAALP O=C(C1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000065236951 569119616 /nfs/dbraw/zinc/11/96/16/569119616.db2.gz XXUBTIDZFNGQPV-UHFFFAOYSA-N 2 2 440.636 3.160 50 0 IGAALP O=C(C1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000065236951 569119617 /nfs/dbraw/zinc/11/96/17/569119617.db2.gz XXUBTIDZFNGQPV-UHFFFAOYSA-N 2 2 440.636 3.160 50 0 IGAALP CCNc1cc(N2CCC[C@H](CCC(=O)N3CC[NH+](C4CCCCC4)CC3)C2)nc[nH+]1 ZINC000065245058 569121568 /nfs/dbraw/zinc/12/15/68/569121568.db2.gz CQIWHCRSKMWXPI-HXUWFJFHSA-N 2 2 428.625 3.382 50 0 IGAALP CCNc1cc(N2CCC[C@H](CCC(=O)N3CC[NH+](C4CCCCC4)CC3)C2)[nH+]cn1 ZINC000065245058 569121570 /nfs/dbraw/zinc/12/15/70/569121570.db2.gz CQIWHCRSKMWXPI-HXUWFJFHSA-N 2 2 428.625 3.382 50 0 IGAALP CC[NH+]1CCN(c2ccc([NH2+]C3CCN(S(=O)(=O)c4cccs4)CC3)c(C)c2)CC1 ZINC000095457147 569368935 /nfs/dbraw/zinc/36/89/35/569368935.db2.gz JJNKRFTYDAPNIW-UHFFFAOYSA-N 2 2 448.658 3.464 50 0 IGAALP CC(C)[C@@H](NC(=O)C[N@@H+]1CCC[C@@H](Cc2[nH+]ccn2C)C1)c1ccc2c(c1)OCCCO2 ZINC000230128093 569438793 /nfs/dbraw/zinc/43/87/93/569438793.db2.gz RSQXAORWXFWUKL-UQBPGWFLSA-N 2 2 440.588 3.349 50 0 IGAALP CC(C)[C@@H](NC(=O)C[N@H+]1CCC[C@@H](Cc2[nH+]ccn2C)C1)c1ccc2c(c1)OCCCO2 ZINC000230128093 569438794 /nfs/dbraw/zinc/43/87/94/569438794.db2.gz RSQXAORWXFWUKL-UQBPGWFLSA-N 2 2 440.588 3.349 50 0 IGAALP CC(=O)c1cccc(C[N@@H+]2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)c1 ZINC000020472295 518421194 /nfs/dbraw/zinc/42/11/94/518421194.db2.gz BHDGCMHCBHNJBE-DEOSSOPVSA-N 2 2 435.568 3.400 50 0 IGAALP CC(=O)c1cccc(C[N@H+]2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)c1 ZINC000020472295 518421199 /nfs/dbraw/zinc/42/11/99/518421199.db2.gz BHDGCMHCBHNJBE-DEOSSOPVSA-N 2 2 435.568 3.400 50 0 IGAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCCC[NH+]4CCCC4)CC3)cc(C)c2c1 ZINC000021704127 519734824 /nfs/dbraw/zinc/73/48/24/519734824.db2.gz LNDJXNPJYLZZMX-UHFFFAOYSA-N 2 2 437.588 3.320 50 0 IGAALP CSc1ncc(C[NH2+]CC(C)(C)C[NH+](C)C)c(N2CCN(c3ccc(F)cc3)CC2)n1 ZINC000022652854 526220989 /nfs/dbraw/zinc/22/09/89/526220989.db2.gz YDAQTNUKIHIFPD-UHFFFAOYSA-N 2 2 446.640 3.342 50 0 IGAALP O=c1cc(C[NH+]2CCCCC2)nc(N2CCC[N@@H+](Cc3cccc(C(F)(F)F)c3)CC2)[nH]1 ZINC000035926890 527476093 /nfs/dbraw/zinc/47/60/93/527476093.db2.gz RLDJXJPEQXUSHT-UHFFFAOYSA-N 2 2 449.521 3.487 50 0 IGAALP O=c1cc(C[NH+]2CCCCC2)nc(N2CCC[N@H+](Cc3cccc(C(F)(F)F)c3)CC2)[nH]1 ZINC000035926890 527476100 /nfs/dbraw/zinc/47/61/00/527476100.db2.gz RLDJXJPEQXUSHT-UHFFFAOYSA-N 2 2 449.521 3.487 50 0 IGAALP O=C(C1CC[NH+](C[C@H]2CC=CCC2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000005897222 556068947 /nfs/dbraw/zinc/06/89/47/556068947.db2.gz RPXKAZZLVHURRO-FQEVSTJZSA-N 2 2 425.573 3.128 50 0 IGAALP COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(O)c(C[NH+]3CCCCCC3)n1C)CC2 ZINC000253414751 569266073 /nfs/dbraw/zinc/26/60/73/569266073.db2.gz YMABSTUXBKNNPZ-UHFFFAOYSA-N 2 2 441.572 3.042 50 0 IGAALP COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(O)c(C[NH+]3CCCCCC3)n1C)CC2 ZINC000253414751 569266074 /nfs/dbraw/zinc/26/60/74/569266074.db2.gz YMABSTUXBKNNPZ-UHFFFAOYSA-N 2 2 441.572 3.042 50 0 IGAALP CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000230080349 569434173 /nfs/dbraw/zinc/43/41/73/569434173.db2.gz NRDQZTCWQCIOSU-JTHBVZDNSA-N 2 2 437.588 3.174 50 0 IGAALP CC[C@H]1CCCC[N@H+]1CCCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000230080349 569434174 /nfs/dbraw/zinc/43/41/74/569434174.db2.gz NRDQZTCWQCIOSU-JTHBVZDNSA-N 2 2 437.588 3.174 50 0 IGAALP COc1ccc2c(c1)O[C@@H](C)C[N@@H+](CC(=O)NC[C@H](c1ccc(F)cc1)[NH+]1CCCC1)C2 ZINC000244893075 569496359 /nfs/dbraw/zinc/49/63/59/569496359.db2.gz YVDJFEVOOQFHED-FDDCHVKYSA-N 2 2 441.547 3.371 50 0 IGAALP COc1ccc2c(c1)O[C@@H](C)C[N@H+](CC(=O)NC[C@H](c1ccc(F)cc1)[NH+]1CCCC1)C2 ZINC000244893075 569496360 /nfs/dbraw/zinc/49/63/60/569496360.db2.gz YVDJFEVOOQFHED-FDDCHVKYSA-N 2 2 441.547 3.371 50 0 IGAALP COc1cc(C[NH2+]CCCn2cc[nH+]c2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012303042 522451328 /nfs/dbraw/zinc/45/13/28/522451328.db2.gz SFFAQBGKDHLWDP-JOCHJYFZSA-N 3 2 430.593 3.077 50 0 IGAALP O=C(C[N@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000035404162 526723999 /nfs/dbraw/zinc/72/39/99/526723999.db2.gz NUFVUZJICNMXFR-UHFFFAOYSA-N 2 2 433.600 3.438 50 0 IGAALP O=C(C[N@@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000035404162 526724007 /nfs/dbraw/zinc/72/40/07/526724007.db2.gz NUFVUZJICNMXFR-UHFFFAOYSA-N 2 2 433.600 3.438 50 0 IGAALP Cc1[nH+]ccn1-c1cc(NCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)[nH+]c(C)n1 ZINC000035598094 527368122 /nfs/dbraw/zinc/36/81/22/527368122.db2.gz ZERVDPWVXNZYII-UHFFFAOYSA-N 2 2 448.552 3.337 50 0 IGAALP COc1ccc([C@H](CNC(=O)N2CC[NH+](Cc3ccsc3)CC2)[NH+]2CCCC2)cc1 ZINC000014165287 556379458 /nfs/dbraw/zinc/37/94/58/556379458.db2.gz OHXPWDYJCQZZMM-QFIPXVFZSA-N 2 2 428.602 3.421 50 0 IGAALP Cc1cc(N2CC[NH+](CCC(=O)Nc3ccnn3C3CCCC3)CC2)nc(C(C)C)[nH+]1 ZINC000028891439 556463184 /nfs/dbraw/zinc/46/31/84/556463184.db2.gz RYRZUFHVZGSRAQ-UHFFFAOYSA-N 2 2 425.581 3.371 50 0 IGAALP COc1ccc(C[NH+]2CCN(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1F ZINC000023762272 557114907 /nfs/dbraw/zinc/11/49/07/557114907.db2.gz JQSPVYONVKAFOF-NRFANRHFSA-N 2 2 444.551 3.482 50 0 IGAALP O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(O)c1C[N@@H+]1CCc2ccccc2C1 ZINC000101410154 557283975 /nfs/dbraw/zinc/28/39/75/557283975.db2.gz UTGZFTGQRZQGHF-UHFFFAOYSA-N 2 2 449.526 3.365 50 0 IGAALP O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(O)c1C[N@H+]1CCc2ccccc2C1 ZINC000101410154 557283979 /nfs/dbraw/zinc/28/39/79/557283979.db2.gz UTGZFTGQRZQGHF-UHFFFAOYSA-N 2 2 449.526 3.365 50 0 IGAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N[C@@H]2CC[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]23)cc1 ZINC000239782400 557845037 /nfs/dbraw/zinc/84/50/37/557845037.db2.gz COESLXCYTFKJHU-LGPLSSKUSA-N 2 2 448.611 3.071 50 0 IGAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N[C@@H]2CC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@@H]23)cc1 ZINC000239782400 557845039 /nfs/dbraw/zinc/84/50/39/557845039.db2.gz COESLXCYTFKJHU-LGPLSSKUSA-N 2 2 448.611 3.071 50 0 IGAALP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(F)cc3)C2)CC1 ZINC000248156304 568633826 /nfs/dbraw/zinc/63/38/26/568633826.db2.gz VTVFSLGSHRFIAC-IBGZPJMESA-N 2 2 435.547 3.151 50 0 IGAALP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(F)cc3)C2)CC1 ZINC000248156304 568633828 /nfs/dbraw/zinc/63/38/28/568633828.db2.gz VTVFSLGSHRFIAC-IBGZPJMESA-N 2 2 435.547 3.151 50 0 IGAALP CC(C)[C@H](NC(=O)C[N@@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1)c1ccc2c(c1)OCCCO2 ZINC000084456326 568798171 /nfs/dbraw/zinc/79/81/71/568798171.db2.gz RSQXAORWXFWUKL-CLOONOSVSA-N 2 2 440.588 3.349 50 0 IGAALP CC(C)[C@H](NC(=O)C[N@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1)c1ccc2c(c1)OCCCO2 ZINC000084456326 568798173 /nfs/dbraw/zinc/79/81/73/568798173.db2.gz RSQXAORWXFWUKL-CLOONOSVSA-N 2 2 440.588 3.349 50 0 IGAALP CCCCOC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2cccc(F)c2)CC1 ZINC000036340729 569078472 /nfs/dbraw/zinc/07/84/72/569078472.db2.gz SKSBLJWCLYSWRD-QFIPXVFZSA-N 2 2 444.595 3.377 50 0 IGAALP O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000169786560 569105725 /nfs/dbraw/zinc/10/57/25/569105725.db2.gz GXJPCBLXRPHJMO-SFTDATJTSA-N 2 2 440.636 3.382 50 0 IGAALP O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000169786560 569105726 /nfs/dbraw/zinc/10/57/26/569105726.db2.gz GXJPCBLXRPHJMO-SFTDATJTSA-N 2 2 440.636 3.382 50 0 IGAALP COc1ccc(C[NH2+]Cc2nc(C)cc(C)n2)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012478666 524073843 /nfs/dbraw/zinc/07/38/43/524073843.db2.gz YYVXSVWITKQNOZ-JOCHJYFZSA-N 2 2 442.604 3.398 50 0 IGAALP COCC[N@@H+](Cc1ccccc1OCCO)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011661087 556342754 /nfs/dbraw/zinc/34/27/54/556342754.db2.gz CVIGOFXYWKQMTN-QFIPXVFZSA-N 2 2 438.612 3.386 50 0 IGAALP COCC[N@H+](Cc1ccccc1OCCO)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011661087 556342760 /nfs/dbraw/zinc/34/27/60/556342760.db2.gz CVIGOFXYWKQMTN-QFIPXVFZSA-N 2 2 438.612 3.386 50 0 IGAALP COCC[NH+](Cc1ccccc1OCCO)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011661087 556342766 /nfs/dbraw/zinc/34/27/66/556342766.db2.gz CVIGOFXYWKQMTN-QFIPXVFZSA-N 2 2 438.612 3.386 50 0 IGAALP COCC[NH+](Cc1ccccc1OCCO)C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011661087 556342771 /nfs/dbraw/zinc/34/27/71/556342771.db2.gz CVIGOFXYWKQMTN-QFIPXVFZSA-N 2 2 438.612 3.386 50 0 IGAALP CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H]([NH+]1CCC([NH+]3CCCCC3)CC1)CC2 ZINC000019229105 556717630 /nfs/dbraw/zinc/71/76/30/556717630.db2.gz LBMAVOPGWOTYJL-HXUWFJFHSA-N 2 2 439.604 3.093 50 0 IGAALP COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N(C)Cc2[nH+]ccn2C)c1 ZINC000023339421 557085495 /nfs/dbraw/zinc/08/54/95/557085495.db2.gz VHZFBTYAXVKBMJ-UHFFFAOYSA-N 2 2 426.561 3.487 50 0 IGAALP OCC[NH2+]CCC[NH2+]Cc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 ZINC000261492167 568734386 /nfs/dbraw/zinc/73/43/86/568734386.db2.gz SFCUNGMQEGOGII-UHFFFAOYSA-N 2 2 434.371 3.362 50 0 IGAALP COc1ccc(CC[N@H+](C)CC(=O)Nc2c3c([nH+]c4ccccc42)N(C)CC3)cc1OC ZINC000002106551 568742750 /nfs/dbraw/zinc/74/27/50/568742750.db2.gz XJVTWLNPVVXQLR-UHFFFAOYSA-N 2 2 434.540 3.357 50 0 IGAALP CC[NH+](CC)CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036256252 568985065 /nfs/dbraw/zinc/98/50/65/568985065.db2.gz VOWVDLXOJGGEMB-JOCHJYFZSA-N 2 2 449.039 3.115 50 0 IGAALP O=C(COCc1cc(-c2cccs2)on1)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000020479894 526939320 /nfs/dbraw/zinc/93/93/20/526939320.db2.gz LUQPZQWJBIQJKD-UHFFFAOYSA-N 2 2 446.617 3.376 50 0 IGAALP C[C@@H]1C[N@@H+](Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)C[C@H](C)O1 ZINC000015077342 556499531 /nfs/dbraw/zinc/49/95/31/556499531.db2.gz FVWRYJUSWOFDBS-BGYRXZFFSA-N 2 2 439.604 3.034 50 0 IGAALP C[C@@H]1C[N@H+](Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)C[C@H](C)O1 ZINC000015077342 556499532 /nfs/dbraw/zinc/49/95/32/556499532.db2.gz FVWRYJUSWOFDBS-BGYRXZFFSA-N 2 2 439.604 3.034 50 0 IGAALP O=C1C[C@H]([NH+]2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)C(=O)N1c1ccc(F)cc1 ZINC000100210900 557368105 /nfs/dbraw/zinc/36/81/05/557368105.db2.gz PNRKWAWREPVHMO-NRFANRHFSA-N 2 2 438.890 3.481 50 0 IGAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N[C@@H]2CC[C@H]3C[N@H+](Cc4ccccc4)C[C@@H]32)cc1 ZINC000225513070 557733035 /nfs/dbraw/zinc/73/30/35/557733035.db2.gz COESLXCYTFKJHU-AYRHNUGRSA-N 2 2 448.611 3.071 50 0 IGAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N[C@@H]2CC[C@H]3C[N@@H+](Cc4ccccc4)C[C@@H]32)cc1 ZINC000225513070 557733038 /nfs/dbraw/zinc/73/30/38/557733038.db2.gz COESLXCYTFKJHU-AYRHNUGRSA-N 2 2 448.611 3.071 50 0 IGAALP CCCCOC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(F)c2)CC1 ZINC000036340195 569078740 /nfs/dbraw/zinc/07/87/40/569078740.db2.gz JAJYXMARDWWJPF-QFIPXVFZSA-N 2 2 430.568 3.123 50 0 IGAALP O=c1c(C[NH2+]CCCn2cc[nH+]c2)cc2cc3c(cc2n1Cc1cccc(F)c1)OCO3 ZINC000014985396 556472329 /nfs/dbraw/zinc/47/23/29/556472329.db2.gz QZYRZPWWKQMREY-UHFFFAOYSA-N 2 2 434.471 3.294 50 0 IGAALP CCN1CC[NH+](C[C@H](O)COc2cccc(C[NH2+]Cc3cccc(SC)c3)c2)CC1 ZINC000019222188 556716197 /nfs/dbraw/zinc/71/61/97/556716197.db2.gz XGFYAHZWPSXZLV-QFIPXVFZSA-N 2 2 429.630 3.076 50 0 IGAALP CC[NH+]1CCN(C(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5)CC4)c3c2)CC1 ZINC000065002495 556830903 /nfs/dbraw/zinc/83/09/03/556830903.db2.gz ICOOZJKTPIUXIA-UHFFFAOYSA-N 2 2 429.568 3.339 50 0 IGAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCCC3CCCC3)cc2OC)CC1 ZINC000022919458 557046633 /nfs/dbraw/zinc/04/66/33/557046633.db2.gz JIVQPEAIKVUNPU-QHCPKHFHSA-N 2 2 433.637 3.132 50 0 IGAALP C/C=C(\C)C[N@@H+]1CC[C@@H]([NH+]2CCN(c3ccccc3OC)CC2)[C@@H](CCC(=O)OC)C1 ZINC000023366951 557088425 /nfs/dbraw/zinc/08/84/25/557088425.db2.gz AYGXMPPSNMOLLE-MBQNGLAOSA-N 2 2 429.605 3.427 50 0 IGAALP C/C=C(\C)C[N@H+]1CC[C@@H]([NH+]2CCN(c3ccccc3OC)CC2)[C@@H](CCC(=O)OC)C1 ZINC000023366951 557088429 /nfs/dbraw/zinc/08/84/29/557088429.db2.gz AYGXMPPSNMOLLE-MBQNGLAOSA-N 2 2 429.605 3.427 50 0 IGAALP COc1cccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCCCCC4)c3O)CC2)c1 ZINC000101371465 557278752 /nfs/dbraw/zinc/27/87/52/557278752.db2.gz BPFXCBKFXZSZNQ-UHFFFAOYSA-N 2 2 427.545 3.052 50 0 IGAALP C[NH+]1CCC(N2CC[N@H+](Cc3cnc(-c4cccc5ccccc54)nc3)C[C@H]2CCO)CC1 ZINC000104527858 568837360 /nfs/dbraw/zinc/83/73/60/568837360.db2.gz JKZOAGYQXHGKNK-XMMPIXPASA-N 2 2 445.611 3.260 50 0 IGAALP C[NH+]1CCC(N2CC[N@@H+](Cc3cnc(-c4cccc5ccccc54)nc3)C[C@H]2CCO)CC1 ZINC000104527858 568837363 /nfs/dbraw/zinc/83/73/63/568837363.db2.gz JKZOAGYQXHGKNK-XMMPIXPASA-N 2 2 445.611 3.260 50 0 IGAALP C[NH+]1CCC([N@@H+]2CCN(Cc3cnc(-c4cccc5ccccc54)nc3)C[C@H]2CCO)CC1 ZINC000104527858 568837366 /nfs/dbraw/zinc/83/73/66/568837366.db2.gz JKZOAGYQXHGKNK-XMMPIXPASA-N 2 2 445.611 3.260 50 0 IGAALP C[NH+]1CCC([N@H+]2CCN(Cc3cnc(-c4cccc5ccccc54)nc3)C[C@H]2CCO)CC1 ZINC000104527858 568837368 /nfs/dbraw/zinc/83/73/68/568837368.db2.gz JKZOAGYQXHGKNK-XMMPIXPASA-N 2 2 445.611 3.260 50 0 IGAALP COC(=O)C[N@@H+]1CCCN(c2nc(C[NH+]3CCC(C)CC3)nc3sc(C)c(C)c32)CC1 ZINC000012976802 568891185 /nfs/dbraw/zinc/89/11/85/568891185.db2.gz OKCBLBVMNVWOCH-UHFFFAOYSA-N 2 2 445.633 3.225 50 0 IGAALP COC(=O)C[N@H+]1CCCN(c2nc(C[NH+]3CCC(C)CC3)nc3sc(C)c(C)c32)CC1 ZINC000012976802 568891187 /nfs/dbraw/zinc/89/11/87/568891187.db2.gz OKCBLBVMNVWOCH-UHFFFAOYSA-N 2 2 445.633 3.225 50 0 IGAALP COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)N2CC[NH+](Cc3cccs3)CC2)c(OC)c1 ZINC000007741459 569200305 /nfs/dbraw/zinc/20/03/05/569200305.db2.gz NNRWPNFCOAPXAO-NRFANRHFSA-N 2 2 429.586 3.247 50 0 IGAALP COc1ccc([C@@H]2CCC[N@H+]2CC(=O)N2CC[NH+](Cc3cccs3)CC2)c(OC)c1 ZINC000007741459 569200307 /nfs/dbraw/zinc/20/03/07/569200307.db2.gz NNRWPNFCOAPXAO-NRFANRHFSA-N 2 2 429.586 3.247 50 0 IGAALP O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000009547564 569546396 /nfs/dbraw/zinc/54/63/96/569546396.db2.gz PBKWDIBQPTWJEN-JOCHJYFZSA-N 2 2 437.540 3.066 50 0 IGAALP O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000009547564 569546397 /nfs/dbraw/zinc/54/63/97/569546397.db2.gz PBKWDIBQPTWJEN-JOCHJYFZSA-N 2 2 437.540 3.066 50 0 IGAALP CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCCC1)C2 ZINC000014538858 523610177 /nfs/dbraw/zinc/61/01/77/523610177.db2.gz JKXPYLRRIKJIJM-QFIPXVFZSA-N 2 2 449.643 3.250 50 0 IGAALP CCOc1ccccc1C[N@@H+]1CCc2nc(N3CCN(c4cccc[nH+]4)CC3)ncc2C1 ZINC000015779641 555691834 /nfs/dbraw/zinc/69/18/34/555691834.db2.gz WKHRDOOWRFUWMI-UHFFFAOYSA-N 2 2 430.556 3.155 50 0 IGAALP CCOc1ccccc1C[N@H+]1CCc2nc(N3CCN(c4cccc[nH+]4)CC3)ncc2C1 ZINC000015779641 555691837 /nfs/dbraw/zinc/69/18/37/555691837.db2.gz WKHRDOOWRFUWMI-UHFFFAOYSA-N 2 2 430.556 3.155 50 0 IGAALP Cc1c[nH]c(CN(C)Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)[nH+]1 ZINC000011820443 556362520 /nfs/dbraw/zinc/36/25/20/556362520.db2.gz INEUNYWGQXSAHC-UHFFFAOYSA-N 2 2 449.603 3.088 50 0 IGAALP CC[N@H+](C)C[C@H]1CC[NH+](CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)C1 ZINC000072305283 556553274 /nfs/dbraw/zinc/55/32/74/556553274.db2.gz RFNSNIJEWGEXIC-JOCHJYFZSA-N 2 2 425.573 3.164 50 0 IGAALP CC[N@@H+](C)C[C@H]1CC[NH+](CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)C1 ZINC000072305283 556553277 /nfs/dbraw/zinc/55/32/77/556553277.db2.gz RFNSNIJEWGEXIC-JOCHJYFZSA-N 2 2 425.573 3.164 50 0 IGAALP CC[NH+](C)C[C@H]1CC[N@H+](CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)C1 ZINC000072305283 556553280 /nfs/dbraw/zinc/55/32/80/556553280.db2.gz RFNSNIJEWGEXIC-JOCHJYFZSA-N 2 2 425.573 3.164 50 0 IGAALP CC[NH+](C)C[C@H]1CC[N@@H+](CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)C1 ZINC000072305283 556553284 /nfs/dbraw/zinc/55/32/84/556553284.db2.gz RFNSNIJEWGEXIC-JOCHJYFZSA-N 2 2 425.573 3.164 50 0 IGAALP CCc1[nH]c(C[NH+]2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)c(C)[nH+]1 ZINC000011820203 556658531 /nfs/dbraw/zinc/65/85/31/556658531.db2.gz CFJHVRPDWYLSEC-UHFFFAOYSA-N 2 2 434.968 3.354 50 0 IGAALP COc1cc2c(cc1OC)C[N@H+](Cc1c(O)c(C[NH+]3CCCCCC3)coc1=O)CC2 ZINC000100796864 556675049 /nfs/dbraw/zinc/67/50/49/556675049.db2.gz XYEQCSGMOPDAFT-UHFFFAOYSA-N 2 2 428.529 3.297 50 0 IGAALP COc1cc2c(cc1OC)C[N@@H+](Cc1c(O)c(C[NH+]3CCCCCC3)coc1=O)CC2 ZINC000100796864 556675053 /nfs/dbraw/zinc/67/50/53/556675053.db2.gz XYEQCSGMOPDAFT-UHFFFAOYSA-N 2 2 428.529 3.297 50 0 IGAALP Cc1nc(CNC(=O)C2CC[NH+](C3CC[NH+](Cc4cccc(C)n4)CC3)CC2)cs1 ZINC000019218466 556713368 /nfs/dbraw/zinc/71/33/68/556713368.db2.gz ZKFCGKWWOKHURI-UHFFFAOYSA-N 2 2 427.618 3.148 50 0 IGAALP Cc1cc(N)nc(SCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH+]1 ZINC000023194230 557046920 /nfs/dbraw/zinc/04/69/20/557046920.db2.gz WNDLJEQTOSHGFM-UHFFFAOYSA-N 2 2 433.581 3.393 50 0 IGAALP O=C([C@@H]1CC12CC[NH+](Cc1ccc(CO)o1)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000299764933 568756110 /nfs/dbraw/zinc/75/61/10/568756110.db2.gz XBRIDNWXBIUPKK-OGPASDKVSA-N 2 2 449.595 3.232 50 0 IGAALP CCCCOC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccc(F)cc2)CC1 ZINC000036340800 569078536 /nfs/dbraw/zinc/07/85/36/569078536.db2.gz OWBFJFOBLMTMJF-JOCHJYFZSA-N 2 2 444.595 3.377 50 0 IGAALP Cc1[nH+]ccn1-c1cc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)[nH+]cn1 ZINC000036705836 569134527 /nfs/dbraw/zinc/13/45/27/569134527.db2.gz MZOGGMXWKQRVNJ-UHFFFAOYSA-N 2 2 438.535 3.451 50 0 IGAALP CC[NH+](CC)CCNc1nc2nnnn2c2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000002230166 569208335 /nfs/dbraw/zinc/20/83/35/569208335.db2.gz HIKUGJIVHIXTPF-UHFFFAOYSA-N 2 2 436.589 3.046 50 0 IGAALP CC[NH+](CC)CCNc1nc2nnnn2c2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000002230166 569208336 /nfs/dbraw/zinc/20/83/36/569208336.db2.gz HIKUGJIVHIXTPF-UHFFFAOYSA-N 2 2 436.589 3.046 50 0 IGAALP CC[NH+](CC)CCSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000096003427 569379184 /nfs/dbraw/zinc/37/91/84/569379184.db2.gz CGSWGUXKKZLVOH-UHFFFAOYSA-N 2 2 448.658 3.022 50 0 IGAALP CCc1[nH+]ccn1CCC(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1cc(OC)ccc1F)C2 ZINC000012442593 522582819 /nfs/dbraw/zinc/58/28/19/522582819.db2.gz HZIFJVACRVWGST-XMMPIXPASA-N 2 2 428.552 3.498 50 0 IGAALP CCc1[nH+]ccn1CCC(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1cc(OC)ccc1F)C2 ZINC000012442593 522582828 /nfs/dbraw/zinc/58/28/28/522582828.db2.gz HZIFJVACRVWGST-XMMPIXPASA-N 2 2 428.552 3.498 50 0 IGAALP CC[C@@H]1C[N@H+](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)Cc2cc(OC)ccc2O1 ZINC000012182169 523435205 /nfs/dbraw/zinc/43/52/05/523435205.db2.gz DPPZEJOJPGVENC-HSZRJFAPSA-N 2 2 437.584 3.449 50 0 IGAALP CC[C@@H]1C[N@@H+](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)Cc2cc(OC)ccc2O1 ZINC000012182169 523435216 /nfs/dbraw/zinc/43/52/16/523435216.db2.gz DPPZEJOJPGVENC-HSZRJFAPSA-N 2 2 437.584 3.449 50 0 IGAALP Cc1ccc(Nc2nc(NC3CC(C)(C)[NH2+]C(C)(C)C3)[nH+]c(N3CCOCC3)n2)cc1 ZINC000012235164 525326687 /nfs/dbraw/zinc/32/66/87/525326687.db2.gz FQNYBSSASAYUFZ-UHFFFAOYSA-N 2 2 425.581 3.481 50 0 IGAALP O=C(C=Cc1c[nH]c[nH+]1)N(C[C@@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000011664328 556345278 /nfs/dbraw/zinc/34/52/78/556345278.db2.gz OTEAHNKXPMBITC-DORXLWPQSA-N 2 2 426.536 3.482 50 0 IGAALP Cc1csc(CNC(=O)c2cccc(OC3CC[NH+](C4CC[NH+](C)CC4)CC3)c2)n1 ZINC000011816312 556358821 /nfs/dbraw/zinc/35/88/21/556358821.db2.gz XLNYSJIBEVAZBR-UHFFFAOYSA-N 2 2 428.602 3.319 50 0 IGAALP COc1cc(C[N@H+](C)Cc2nc(C)c[nH]2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000011819695 556361598 /nfs/dbraw/zinc/36/15/98/556361598.db2.gz MEFYWGBHMKJJMI-OAQYLSRUSA-N 2 2 430.593 3.365 50 0 IGAALP COc1cc(C[N@@H+](C)Cc2nc(C)c[nH]2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000011819695 556361599 /nfs/dbraw/zinc/36/15/99/556361599.db2.gz MEFYWGBHMKJJMI-OAQYLSRUSA-N 2 2 430.593 3.365 50 0 IGAALP O=C(CCc1cn2ccccc2[nH+]1)N1CCC[C@H]([NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000015073662 556497781 /nfs/dbraw/zinc/49/77/81/556497781.db2.gz ZJLNOFAXTKXFOF-NRFANRHFSA-N 2 2 435.547 3.219 50 0 IGAALP CSc1cccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3OCC[NH+](C)C)CC2)c1 ZINC000072308421 556566227 /nfs/dbraw/zinc/56/62/27/556566227.db2.gz YYPAOGYLXJWDAE-IBGZPJMESA-N 2 2 442.629 3.498 50 0 IGAALP C[NH+]1CCC([NH+]2CCC(Oc3cccc(C(=O)NCCc4cscn4)c3)CC2)CC1 ZINC000019113663 556700001 /nfs/dbraw/zinc/70/00/01/556700001.db2.gz ZFTSDVPEAXHWDN-UHFFFAOYSA-N 2 2 428.602 3.053 50 0 IGAALP Fc1ccccc1N1CC[NH+]([C@@H]2CCCN(C3CC[NH+](Cc4ccccn4)CC3)C2)CC1 ZINC000019789581 556914608 /nfs/dbraw/zinc/91/46/08/556914608.db2.gz VXXOSVXNNHSAGF-XMMPIXPASA-N 2 2 437.607 3.472 50 0 IGAALP Fc1ccccc1N1CCN([C@@H]2CCC[N@@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)CC1 ZINC000019789581 556914610 /nfs/dbraw/zinc/91/46/10/556914610.db2.gz VXXOSVXNNHSAGF-XMMPIXPASA-N 2 2 437.607 3.472 50 0 IGAALP Fc1ccccc1N1CCN([C@@H]2CCC[N@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)CC1 ZINC000019789581 556914613 /nfs/dbraw/zinc/91/46/13/556914613.db2.gz VXXOSVXNNHSAGF-XMMPIXPASA-N 2 2 437.607 3.472 50 0 IGAALP COc1ccc2c(c1)O[C@H](C)C[N@@H+](CC(=O)NC[C@@H](c1ccc(F)cc1)[NH+]1CCCC1)C2 ZINC000014991273 557836045 /nfs/dbraw/zinc/83/60/45/557836045.db2.gz YVDJFEVOOQFHED-JPYJTQIMSA-N 2 2 441.547 3.371 50 0 IGAALP COc1ccc2c(c1)O[C@H](C)C[N@H+](CC(=O)NC[C@@H](c1ccc(F)cc1)[NH+]1CCCC1)C2 ZINC000014991273 557836047 /nfs/dbraw/zinc/83/60/47/557836047.db2.gz YVDJFEVOOQFHED-JPYJTQIMSA-N 2 2 441.547 3.371 50 0 IGAALP CCCCOC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2cccc(F)c2)CC1 ZINC000036340727 569078532 /nfs/dbraw/zinc/07/85/32/569078532.db2.gz SKSBLJWCLYSWRD-JOCHJYFZSA-N 2 2 444.595 3.377 50 0 IGAALP Cc1nc(N2CC[NH+](C[C@H](O)COC(C)C)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000036340210 569078730 /nfs/dbraw/zinc/07/87/30/569078730.db2.gz XMPWVKBPBHITNO-FQEVSTJZSA-N 2 2 432.996 3.246 50 0 IGAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)COCC(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000036340630 569079031 /nfs/dbraw/zinc/07/90/31/569079031.db2.gz GWBLEUMTRKETEL-HSZRJFAPSA-N 2 2 440.632 3.402 50 0 IGAALP Cc1[nH+]ccn1-c1cc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)[nH+]cn1 ZINC000070637906 569548972 /nfs/dbraw/zinc/54/89/72/569548972.db2.gz DZUJGTYAIJLDPI-UHFFFAOYSA-N 2 2 429.528 3.027 50 0 IGAALP Cc1cc(N2CC[NH+](Cc3c(C(=O)N4CCCCC4)nc4sccn34)CC2)cc(C)[nH+]1 ZINC000011664222 132338390 /nfs/dbraw/zinc/33/83/90/132338390.db2.gz FPDPMVKGFYGHMQ-UHFFFAOYSA-N 2 2 438.601 3.356 50 0 IGAALP COc1cc(C[N@H+](C)Cc2nnc(C)o2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012718940 522354852 /nfs/dbraw/zinc/35/48/52/522354852.db2.gz HVJYKQQGNGJRHM-HXUWFJFHSA-N 2 2 432.565 3.024 50 0 IGAALP COc1cc(C[N@@H+](C)Cc2nnc(C)o2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012718940 522354859 /nfs/dbraw/zinc/35/48/59/522354859.db2.gz HVJYKQQGNGJRHM-HXUWFJFHSA-N 2 2 432.565 3.024 50 0 IGAALP O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N1CC[NH+](Cc2cccs2)CC1 ZINC000012577063 526754937 /nfs/dbraw/zinc/75/49/37/526754937.db2.gz OMUOVGDRSDISND-OAQYLSRUSA-N 2 2 441.597 3.391 50 0 IGAALP O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N1CC[NH+](Cc2cccs2)CC1 ZINC000012577063 526754942 /nfs/dbraw/zinc/75/49/42/526754942.db2.gz OMUOVGDRSDISND-OAQYLSRUSA-N 2 2 441.597 3.391 50 0 IGAALP O=C(c1nc2ccc(Cl)cn2c1C[NH2+]CCn1cc[nH+]c1)N1CCc2ccccc2C1 ZINC000012445824 526917973 /nfs/dbraw/zinc/91/79/73/526917973.db2.gz ORUJEQUONQUULY-UHFFFAOYSA-N 2 2 434.931 3.173 50 0 IGAALP O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@@H]([NH2+]CCCn1cc[nH+]c1)CC3 ZINC000015068913 527459784 /nfs/dbraw/zinc/45/97/84/527459784.db2.gz JFBPXXBCWPESAD-SFHVURJKSA-N 2 2 437.544 3.379 50 0 IGAALP COc1cc(C[N@H+](C)Cc2cnccn2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000011842404 556660512 /nfs/dbraw/zinc/66/05/12/556660512.db2.gz BKAQUTGOHYLCTC-QFIPXVFZSA-N 2 2 428.577 3.123 50 0 IGAALP COc1cc(C[N@@H+](C)Cc2cnccn2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000011842404 556660514 /nfs/dbraw/zinc/66/05/14/556660514.db2.gz BKAQUTGOHYLCTC-QFIPXVFZSA-N 2 2 428.577 3.123 50 0 IGAALP COc1cc(Cl)cc(CN2CC[N@@H+](C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c1OC ZINC000019227788 556717466 /nfs/dbraw/zinc/71/74/66/556717466.db2.gz RDGDRBJICPDYPD-NRFANRHFSA-N 2 2 440.028 3.099 50 0 IGAALP COc1cc(Cl)cc(CN2CC[N@H+](C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c1OC ZINC000019227788 556717468 /nfs/dbraw/zinc/71/74/68/556717468.db2.gz RDGDRBJICPDYPD-NRFANRHFSA-N 2 2 440.028 3.099 50 0 IGAALP COc1cc(Cl)cc(C[N@@H+]2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c1OC ZINC000019227788 556717470 /nfs/dbraw/zinc/71/74/70/556717470.db2.gz RDGDRBJICPDYPD-NRFANRHFSA-N 2 2 440.028 3.099 50 0 IGAALP COc1cc(Cl)cc(C[N@H+]2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c1OC ZINC000019227788 556717473 /nfs/dbraw/zinc/71/74/73/556717473.db2.gz RDGDRBJICPDYPD-NRFANRHFSA-N 2 2 440.028 3.099 50 0 IGAALP O=C(C1CC[NH+](Cc2ccccc2F)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020100497 556979978 /nfs/dbraw/zinc/97/99/78/556979978.db2.gz RRNSKXLKMPNTBW-UHFFFAOYSA-N 2 2 439.531 3.111 50 0 IGAALP CCN(CC1CC[NH+](C2CC[NH+](C)CC2)CC1)C(=O)CCC(=O)c1ccc(OC)cc1 ZINC000020208006 556998248 /nfs/dbraw/zinc/99/82/48/556998248.db2.gz UYINVMFVPACQCX-UHFFFAOYSA-N 2 2 429.605 3.313 50 0 IGAALP O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)N1CC[NH+](Cc2cccs2)CC1 ZINC000023818103 557118007 /nfs/dbraw/zinc/11/80/07/557118007.db2.gz OMUOVGDRSDISND-NRFANRHFSA-N 2 2 441.597 3.391 50 0 IGAALP O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)N1CC[NH+](Cc2cccs2)CC1 ZINC000023818103 557118011 /nfs/dbraw/zinc/11/80/11/557118011.db2.gz OMUOVGDRSDISND-NRFANRHFSA-N 2 2 441.597 3.391 50 0 IGAALP O=C1C[C@@H]([NH+]2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)C(=O)N1c1ccc(F)cc1 ZINC000018220210 557252257 /nfs/dbraw/zinc/25/22/57/557252257.db2.gz PNRKWAWREPVHMO-OAQYLSRUSA-N 2 2 438.890 3.481 50 0 IGAALP COc1ccc(C[N@H+](C)Cc2nc(C)c[nH]2)cc1OC[C@@H](O)C[NH+](C)Cc1ccccc1 ZINC000015065533 568635104 /nfs/dbraw/zinc/63/51/04/568635104.db2.gz VGFFYYQKWWLJAM-QFIPXVFZSA-N 2 2 438.572 3.230 50 0 IGAALP COc1ccc(C[N@@H+](C)Cc2nc(C)c[nH]2)cc1OC[C@@H](O)C[NH+](C)Cc1ccccc1 ZINC000015065533 568635105 /nfs/dbraw/zinc/63/51/05/568635105.db2.gz VGFFYYQKWWLJAM-QFIPXVFZSA-N 2 2 438.572 3.230 50 0 IGAALP COc1ccc(C[NH+](C)Cc2nc(C)c[nH]2)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000015065533 568635106 /nfs/dbraw/zinc/63/51/06/568635106.db2.gz VGFFYYQKWWLJAM-QFIPXVFZSA-N 2 2 438.572 3.230 50 0 IGAALP COc1ccc(C[NH+](C)Cc2nc(C)c[nH]2)cc1OC[C@@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000015065533 568635107 /nfs/dbraw/zinc/63/51/07/568635107.db2.gz VGFFYYQKWWLJAM-QFIPXVFZSA-N 2 2 438.572 3.230 50 0 IGAALP C[N@H+](CC(=O)NCc1ccccc1C[NH+]1CCOCC1)Cc1ccc(Br)cc1 ZINC000010024852 569151574 /nfs/dbraw/zinc/15/15/74/569151574.db2.gz ROFNONCKLMMEGD-UHFFFAOYSA-N 2 2 446.389 3.030 50 0 IGAALP C[N@@H+](CC(=O)NCc1ccccc1C[NH+]1CCOCC1)Cc1ccc(Br)cc1 ZINC000010024852 569151575 /nfs/dbraw/zinc/15/15/75/569151575.db2.gz ROFNONCKLMMEGD-UHFFFAOYSA-N 2 2 446.389 3.030 50 0 IGAALP COc1ccc2c(c1)O[C@@H](C)C[N@@H+](CC(=O)NC[C@@H](c1ccc(F)cc1)[NH+]1CCCC1)C2 ZINC000039532079 569481640 /nfs/dbraw/zinc/48/16/40/569481640.db2.gz YVDJFEVOOQFHED-MBSDFSHPSA-N 2 2 441.547 3.371 50 0 IGAALP COc1ccc2c(c1)O[C@@H](C)C[N@H+](CC(=O)NC[C@@H](c1ccc(F)cc1)[NH+]1CCCC1)C2 ZINC000039532079 569481641 /nfs/dbraw/zinc/48/16/41/569481641.db2.gz YVDJFEVOOQFHED-MBSDFSHPSA-N 2 2 441.547 3.371 50 0 IGAALP CC(C)NC(=O)C1CC[NH+](C2CC[NH+](Cc3c[nH]nc3-c3cccc(F)c3)CC2)CC1 ZINC000012306464 519701228 /nfs/dbraw/zinc/70/12/28/519701228.db2.gz IBPCQMYYBYKCQF-UHFFFAOYSA-N 2 2 427.568 3.417 50 0 IGAALP CC[C@H]1C[N@H+](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)Cc2cc(OC)ccc2O1 ZINC000012182172 523272005 /nfs/dbraw/zinc/27/20/05/523272005.db2.gz DPPZEJOJPGVENC-QHCPKHFHSA-N 2 2 437.584 3.449 50 0 IGAALP CC[C@H]1C[N@@H+](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)Cc2cc(OC)ccc2O1 ZINC000012182172 523272017 /nfs/dbraw/zinc/27/20/17/523272017.db2.gz DPPZEJOJPGVENC-QHCPKHFHSA-N 2 2 437.584 3.449 50 0 IGAALP O=C(CCc1cn2ccccc2[nH+]1)N1CCC[C@@H]([NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000015073661 556497717 /nfs/dbraw/zinc/49/77/17/556497717.db2.gz ZJLNOFAXTKXFOF-OAQYLSRUSA-N 2 2 435.547 3.219 50 0 IGAALP O=C(Nc1ccc(Br)cn1)[C@H]1CCC[N@H+](Cc2ccc(-n3cc[nH+]c3)nc2)C1 ZINC000072312058 556597277 /nfs/dbraw/zinc/59/72/77/556597277.db2.gz XMVCXQDFORKIOO-INIZCTEOSA-N 2 2 441.333 3.276 50 0 IGAALP O=C(Nc1ccc(Br)cn1)[C@H]1CCC[N@@H+](Cc2ccc(-n3cc[nH+]c3)nc2)C1 ZINC000072312058 556597279 /nfs/dbraw/zinc/59/72/79/556597279.db2.gz XMVCXQDFORKIOO-INIZCTEOSA-N 2 2 441.333 3.276 50 0 IGAALP [NH2+]=c1n(CC[NH+]2CCOCC2)c2ccccc2n1C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000019707678 556867776 /nfs/dbraw/zinc/86/77/76/556867776.db2.gz FDPRVFDTCNVSLG-FQEVSTJZSA-N 2 2 435.355 3.295 50 0 IGAALP COc1ccccc1N1CC[NH+](Cc2c(O)c(C[NH+]3CCCCCC3)coc2=O)CC1 ZINC000101410462 557284114 /nfs/dbraw/zinc/28/41/14/557284114.db2.gz YYHNGEQAXBIODX-UHFFFAOYSA-N 2 2 427.545 3.052 50 0 IGAALP CCOc1ccccc1C[N@@H+]1CCN(C2CC[NH+](Cc3ccccn3)CC2)C[C@@H]1CCO ZINC000023373496 568613796 /nfs/dbraw/zinc/61/37/96/568613796.db2.gz IJJSEWAUGKHGEX-VWLOTQADSA-N 2 2 438.616 3.014 50 0 IGAALP CCOc1ccccc1C[N@H+]1CCN(C2CC[NH+](Cc3ccccn3)CC2)C[C@@H]1CCO ZINC000023373496 568613799 /nfs/dbraw/zinc/61/37/99/568613799.db2.gz IJJSEWAUGKHGEX-VWLOTQADSA-N 2 2 438.616 3.014 50 0 IGAALP CC(C)[NH+]1CCC([N@@H+]2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)C[C@H]2CCO)CC1 ZINC000104633632 568837546 /nfs/dbraw/zinc/83/75/46/568837546.db2.gz PMGWBVBRYPBUCA-OAQYLSRUSA-N 2 2 448.011 3.131 50 0 IGAALP CC(C)[NH+]1CCC([N@H+]2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)C[C@H]2CCO)CC1 ZINC000104633632 568837547 /nfs/dbraw/zinc/83/75/47/568837547.db2.gz PMGWBVBRYPBUCA-OAQYLSRUSA-N 2 2 448.011 3.131 50 0 IGAALP CC(C)[NH+]1CCC(N2CC[N@H+](Cc3nc(-c4ccc(Cl)cc4)no3)C[C@H]2CCO)CC1 ZINC000104633632 568837548 /nfs/dbraw/zinc/83/75/48/568837548.db2.gz PMGWBVBRYPBUCA-OAQYLSRUSA-N 2 2 448.011 3.131 50 0 IGAALP CC(C)[NH+]1CCC(N2CC[N@@H+](Cc3nc(-c4ccc(Cl)cc4)no3)C[C@H]2CCO)CC1 ZINC000104633632 568837549 /nfs/dbraw/zinc/83/75/49/568837549.db2.gz PMGWBVBRYPBUCA-OAQYLSRUSA-N 2 2 448.011 3.131 50 0 IGAALP CCCCOC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2C)CC1 ZINC000036340138 569078802 /nfs/dbraw/zinc/07/88/02/569078802.db2.gz QPEAUDILRHFJQI-HSZRJFAPSA-N 2 2 426.605 3.292 50 0 IGAALP CC[NH+]1CCN(CCNC(=O)c2cccc(-c3ccc(N4CCCCCC4)[nH+]c3)c2)CC1 ZINC000065178400 569114402 /nfs/dbraw/zinc/11/44/02/569114402.db2.gz DDCWBUBZDFSOPL-UHFFFAOYSA-N 2 2 435.616 3.496 50 0 IGAALP CC(C)(C)OC(=O)N1CCN(CC[NH2+]C2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1 ZINC000253415571 569266293 /nfs/dbraw/zinc/26/62/93/569266293.db2.gz KNGODEUKZNBIGN-UHFFFAOYSA-N 2 2 437.028 3.447 50 0 IGAALP O=C1c2ccccc2[C@@H]([NH+]2CCCC2)N1CCN1C(=O)c2ccccc2[C@H]1[NH+]1CCCC1 ZINC000334163416 569402193 /nfs/dbraw/zinc/40/21/93/569402193.db2.gz RGSFWTOSLCMGQX-ZEQRLZLVSA-N 2 2 430.552 3.487 50 0 IGAALP COCCNc1[nH+]c2cc(C(=O)N[C@H]3CCC[N@H+](Cc4cccs4)C3)ccc2n1C ZINC000670472875 569470037 /nfs/dbraw/zinc/47/00/37/569470037.db2.gz SIYVUVDRPRBENH-KRWDZBQOSA-N 2 2 427.574 3.088 50 0 IGAALP COCCNc1[nH+]c2cc(C(=O)N[C@H]3CCC[N@@H+](Cc4cccs4)C3)ccc2n1C ZINC000670472875 569470038 /nfs/dbraw/zinc/47/00/38/569470038.db2.gz SIYVUVDRPRBENH-KRWDZBQOSA-N 2 2 427.574 3.088 50 0 IGAALP Cc1[nH+]c2cc(NC(=O)COc3ccc4c(c3)NC(=O)CC4)ccc2n1CCC[NH+](C)C ZINC000096223815 193936719 /nfs/dbraw/zinc/93/67/19/193936719.db2.gz BRWCYTIYFFUDFW-UHFFFAOYSA-N 2 2 435.528 3.199 50 0 IGAALP CCOc1c(Br)cc(C[NH2+]CCC[NH+]2CCOCC2)cc1Br ZINC000020477841 520592099 /nfs/dbraw/zinc/59/20/99/520592099.db2.gz XPIWLLWFKQUUJM-UHFFFAOYSA-N 2 2 436.188 3.422 50 0 IGAALP COc1cc(C[N@H+](C)Cc2nnc(C)o2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012718939 522356924 /nfs/dbraw/zinc/35/69/24/522356924.db2.gz HVJYKQQGNGJRHM-FQEVSTJZSA-N 2 2 432.565 3.024 50 0 IGAALP COc1cc(C[N@@H+](C)Cc2nnc(C)o2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012718939 522356934 /nfs/dbraw/zinc/35/69/34/522356934.db2.gz HVJYKQQGNGJRHM-FQEVSTJZSA-N 2 2 432.565 3.024 50 0 IGAALP COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)NCCCn2cc[nH+]c2)c1 ZINC000012303210 524926383 /nfs/dbraw/zinc/92/63/83/524926383.db2.gz VQSNMAIQJDIVBL-UHFFFAOYSA-N 2 2 426.561 3.498 50 0 IGAALP O=C(C[N@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NCC[NH+]1CCCCCC1 ZINC000035404651 526725079 /nfs/dbraw/zinc/72/50/79/526725079.db2.gz LPTSHTRTIWSKLJ-UHFFFAOYSA-N 2 2 425.552 3.093 50 0 IGAALP O=C(C[N@@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NCC[NH+]1CCCCCC1 ZINC000035404651 526725087 /nfs/dbraw/zinc/72/50/87/526725087.db2.gz LPTSHTRTIWSKLJ-UHFFFAOYSA-N 2 2 425.552 3.093 50 0 IGAALP O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000022810918 526767224 /nfs/dbraw/zinc/76/72/24/526767224.db2.gz AJFHEDCSHXAOMJ-KPKJPENVSA-N 2 2 432.612 3.098 50 0 IGAALP COc1ccc(C[N@H+](C)Cc2nc3ccccc3[nH]2)cc1OC[C@H](O)C[NH+]1CCCCC1 ZINC000011664568 556345323 /nfs/dbraw/zinc/34/53/23/556345323.db2.gz MBFNWWLKOYYCLV-HXUWFJFHSA-N 2 2 438.572 3.429 50 0 IGAALP COc1ccc(C[N@@H+](C)Cc2nc3ccccc3[nH]2)cc1OC[C@H](O)C[NH+]1CCCCC1 ZINC000011664568 556345326 /nfs/dbraw/zinc/34/53/26/556345326.db2.gz MBFNWWLKOYYCLV-HXUWFJFHSA-N 2 2 438.572 3.429 50 0 IGAALP C[NH+]1CCC([NH+]2CCC(C[N@H+](Cc3ccncc3)Cc3cccc4nonc43)CC2)CC1 ZINC000011821240 556362790 /nfs/dbraw/zinc/36/27/90/556362790.db2.gz YZIYEDDIVNSTBM-UHFFFAOYSA-N 3 2 434.588 3.426 50 0 IGAALP C[NH+]1CCC([NH+]2CCC(C[N@@H+](Cc3ccncc3)Cc3cccc4nonc43)CC2)CC1 ZINC000011821240 556362793 /nfs/dbraw/zinc/36/27/93/556362793.db2.gz YZIYEDDIVNSTBM-UHFFFAOYSA-N 3 2 434.588 3.426 50 0 IGAALP CSc1ccc2cc(C[N@H+](C)Cc3nonc3C)c(=O)n(CC[NH+]3CCCC3)c2c1 ZINC000014995139 556477149 /nfs/dbraw/zinc/47/71/49/556477149.db2.gz CLKOREVSEJUPDT-UHFFFAOYSA-N 2 2 427.574 3.143 50 0 IGAALP CSc1ccc2cc(C[N@@H+](C)Cc3nonc3C)c(=O)n(CC[NH+]3CCCC3)c2c1 ZINC000014995139 556477155 /nfs/dbraw/zinc/47/71/55/556477155.db2.gz CLKOREVSEJUPDT-UHFFFAOYSA-N 2 2 427.574 3.143 50 0 IGAALP CCN(C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(=O)C[NH+](C)Cc1ccncc1 ZINC000015067224 556493458 /nfs/dbraw/zinc/49/34/58/556493458.db2.gz KWCFBJACHCJNDP-XMMPIXPASA-N 2 2 438.616 3.325 50 0 IGAALP CCN(C[C@@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1)C(=O)C[NH+](C)Cc1ccncc1 ZINC000015067224 556493460 /nfs/dbraw/zinc/49/34/60/556493460.db2.gz KWCFBJACHCJNDP-XMMPIXPASA-N 2 2 438.616 3.325 50 0 IGAALP CCN(C[C@@H]1CCC[NH+](CCc2cccc(OC)c2)C1)C(=O)C[N@H+](C)Cc1ccncc1 ZINC000015067224 556493462 /nfs/dbraw/zinc/49/34/62/556493462.db2.gz KWCFBJACHCJNDP-XMMPIXPASA-N 2 2 438.616 3.325 50 0 IGAALP CCN(C[C@@H]1CCC[NH+](CCc2cccc(OC)c2)C1)C(=O)C[N@@H+](C)Cc1ccncc1 ZINC000015067224 556493464 /nfs/dbraw/zinc/49/34/64/556493464.db2.gz KWCFBJACHCJNDP-XMMPIXPASA-N 2 2 438.616 3.325 50 0 IGAALP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000040720296 556645899 /nfs/dbraw/zinc/64/58/99/556645899.db2.gz UEYUJNXPYYXRDL-UHFFFAOYSA-N 2 2 441.572 3.223 50 0 IGAALP O=C1N[C@@]2(CCC[N@H+](Cc3ccccc3)C2)C(=O)N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000057992252 556751151 /nfs/dbraw/zinc/75/11/51/556751151.db2.gz XXPGCOIBROTMEE-HHHXNRCGSA-N 2 2 446.595 3.485 50 0 IGAALP O=C1N[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)C(=O)N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000057992252 556751155 /nfs/dbraw/zinc/75/11/55/556751155.db2.gz XXPGCOIBROTMEE-HHHXNRCGSA-N 2 2 446.595 3.485 50 0 IGAALP c1cc(C[N@@H+]2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc2c1OCC2 ZINC000019770587 556912805 /nfs/dbraw/zinc/91/28/05/556912805.db2.gz FJCXVTYIJPQXGJ-QHCPKHFHSA-N 2 2 435.568 3.132 50 0 IGAALP c1cc(C[N@H+]2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc2c1OCC2 ZINC000019770587 556912806 /nfs/dbraw/zinc/91/28/06/556912806.db2.gz FJCXVTYIJPQXGJ-QHCPKHFHSA-N 2 2 435.568 3.132 50 0 IGAALP COc1ccc(C[NH+]2CCN(Cn3nc(C[NH+]4CCCCC4)oc3=S)CC2)cc1F ZINC000024974943 557184661 /nfs/dbraw/zinc/18/46/61/557184661.db2.gz HYABFIOROUPMCL-UHFFFAOYSA-N 2 2 435.569 3.114 50 0 IGAALP Cc1ccccc1Cc1c(C)[nH+]c(C)nc1N1CC[NH+](C[C@@H](O)COCC(C)C)CC1 ZINC000036340119 569078752 /nfs/dbraw/zinc/07/87/52/569078752.db2.gz MCCBPEKKUHUFGU-HSZRJFAPSA-N 2 2 426.605 3.148 50 0 IGAALP Cc1ccc(C[NH+]2CCN(C(=O)c3cccc4[nH]cc(C[NH+]5CCOCC5)c43)CC2)cc1 ZINC000065135834 569110827 /nfs/dbraw/zinc/11/08/27/569110827.db2.gz ODDWDXPUAUWPRV-UHFFFAOYSA-N 2 2 432.568 3.267 50 0 IGAALP COc1ccc(C[NH+]2CCC([NH+]3CCN(c4ccccc4OC)CC3)CC2)c(OC)c1 ZINC000004703388 132272728 /nfs/dbraw/zinc/27/27/28/132272728.db2.gz YAWSUZPCGZHCER-UHFFFAOYSA-N 2 2 425.573 3.499 50 0 IGAALP CCc1[nH]c(C[NH+]2CCC(Oc3ccc(C(=O)NCC[NH+](C)C)cc3Cl)CC2)c(C)[nH+]1 ZINC000012317490 522202602 /nfs/dbraw/zinc/20/26/02/522202602.db2.gz AAERKUCTUMAOFQ-UHFFFAOYSA-N 3 2 448.011 3.269 50 0 IGAALP COc1ccc(C[N@H+](C)Cc2nc3ccccc3[nH]2)cc1OC[C@@H](O)C[NH+]1CCCCC1 ZINC000011664569 556345105 /nfs/dbraw/zinc/34/51/05/556345105.db2.gz MBFNWWLKOYYCLV-FQEVSTJZSA-N 2 2 438.572 3.429 50 0 IGAALP COc1ccc(C[N@@H+](C)Cc2nc3ccccc3[nH]2)cc1OC[C@@H](O)C[NH+]1CCCCC1 ZINC000011664569 556345109 /nfs/dbraw/zinc/34/51/09/556345109.db2.gz MBFNWWLKOYYCLV-FQEVSTJZSA-N 2 2 438.572 3.429 50 0 IGAALP CC1CC[NH+]([C@@H](CNC(=O)NCc2cc[nH+]c(N3CCOCC3)c2)c2cccs2)CC1 ZINC000029323694 556472331 /nfs/dbraw/zinc/47/23/31/556472331.db2.gz BQYKCJUOFIPLPF-FQEVSTJZSA-N 2 2 443.617 3.252 50 0 IGAALP CSc1cccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3OCC[NH+](C)C)CC2)c1 ZINC000072308422 556566569 /nfs/dbraw/zinc/56/65/69/556566569.db2.gz YYPAOGYLXJWDAE-LJQANCHMSA-N 2 2 442.629 3.498 50 0 IGAALP O=C(CC[C@H]1CCC[N@H+](Cc2ccc3c(c2)CCO3)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000067789875 556846691 /nfs/dbraw/zinc/84/66/91/556846691.db2.gz APOAINWQWNIOEO-OAQYLSRUSA-N 2 2 434.584 3.358 50 0 IGAALP O=C(CC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)CCO3)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000067789875 556846695 /nfs/dbraw/zinc/84/66/95/556846695.db2.gz APOAINWQWNIOEO-OAQYLSRUSA-N 2 2 434.584 3.358 50 0 IGAALP OCC[NH2+]CCC[NH2+]Cc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000261492389 568734726 /nfs/dbraw/zinc/73/47/26/568734726.db2.gz WVXZXHHNIULEIK-UHFFFAOYSA-N 2 2 434.371 3.362 50 0 IGAALP Cc1nc(N2CC[NH+](C[C@@H](O)COC(C)C)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000036340211 569078793 /nfs/dbraw/zinc/07/87/93/569078793.db2.gz XMPWVKBPBHITNO-HXUWFJFHSA-N 2 2 432.996 3.246 50 0 IGAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)COC(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000036340616 569078980 /nfs/dbraw/zinc/07/89/80/569078980.db2.gz UUQRNWNHFPCTDU-JOCHJYFZSA-N 2 2 426.605 3.155 50 0 IGAALP CCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@H](C[NH+]4CCCC4)C3)C2)nc[nH+]1 ZINC000065245130 569121622 /nfs/dbraw/zinc/12/16/22/569121622.db2.gz IFKLEHNDHLMXJJ-NHCUHLMSSA-N 2 2 428.625 3.239 50 0 IGAALP CCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@H](C[NH+]4CCCC4)C3)C2)[nH+]cn1 ZINC000065245130 569121623 /nfs/dbraw/zinc/12/16/23/569121623.db2.gz IFKLEHNDHLMXJJ-NHCUHLMSSA-N 2 2 428.625 3.239 50 0 IGAALP O=C(CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1)NCC[N@@H+]1CCc2ccccc2C1 ZINC000065274297 569128365 /nfs/dbraw/zinc/12/83/65/569128365.db2.gz XWWNNGHXDKENNH-UHFFFAOYSA-N 2 2 448.615 3.222 50 0 IGAALP O=C(CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1)NCC[N@H+]1CCc2ccccc2C1 ZINC000065274297 569128367 /nfs/dbraw/zinc/12/83/67/569128367.db2.gz XWWNNGHXDKENNH-UHFFFAOYSA-N 2 2 448.615 3.222 50 0 IGAALP O=C(CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1)NCC[N@@H+]1CCc2ccccc2C1 ZINC000065274297 569128369 /nfs/dbraw/zinc/12/83/69/569128369.db2.gz XWWNNGHXDKENNH-UHFFFAOYSA-N 2 2 448.615 3.222 50 0 IGAALP O=C(CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1)NCC[N@H+]1CCc2ccccc2C1 ZINC000065274297 569128371 /nfs/dbraw/zinc/12/83/71/569128371.db2.gz XWWNNGHXDKENNH-UHFFFAOYSA-N 2 2 448.615 3.222 50 0 IGAALP CC(C)[C@H](NC(=O)C[N@@H+]1CCC[C@@H](Cc2[nH+]ccn2C)C1)c1ccc2c(c1)OCCCO2 ZINC000230128098 569438827 /nfs/dbraw/zinc/43/88/27/569438827.db2.gz RSQXAORWXFWUKL-DFBJGRDBSA-N 2 2 440.588 3.349 50 0 IGAALP CC(C)[C@H](NC(=O)C[N@H+]1CCC[C@@H](Cc2[nH+]ccn2C)C1)c1ccc2c(c1)OCCCO2 ZINC000230128098 569438828 /nfs/dbraw/zinc/43/88/28/569438828.db2.gz RSQXAORWXFWUKL-DFBJGRDBSA-N 2 2 440.588 3.349 50 0 IGAALP CCc1[nH+]ccn1CCC(=O)N1CC[C@@]2(C1)CCC[N@H+](Cc1cc(OC)ccc1F)C2 ZINC000012442596 522583854 /nfs/dbraw/zinc/58/38/54/522583854.db2.gz HZIFJVACRVWGST-DEOSSOPVSA-N 2 2 428.552 3.498 50 0 IGAALP CCc1[nH+]ccn1CCC(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1cc(OC)ccc1F)C2 ZINC000012442596 522583864 /nfs/dbraw/zinc/58/38/64/522583864.db2.gz HZIFJVACRVWGST-DEOSSOPVSA-N 2 2 428.552 3.498 50 0 IGAALP O=C(C=Cc1c[nH]c[nH+]1)N(C[C@H]1CCCO1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000011664329 556345302 /nfs/dbraw/zinc/34/53/02/556345302.db2.gz OTEAHNKXPMBITC-VQKOGROQSA-N 2 2 426.536 3.482 50 0 IGAALP CC[N@H+](C)C[C@@H]1CC[NH+](CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)C1 ZINC000072305282 556553248 /nfs/dbraw/zinc/55/32/48/556553248.db2.gz RFNSNIJEWGEXIC-QFIPXVFZSA-N 2 2 425.573 3.164 50 0 IGAALP CC[N@@H+](C)C[C@@H]1CC[NH+](CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)C1 ZINC000072305282 556553250 /nfs/dbraw/zinc/55/32/50/556553250.db2.gz RFNSNIJEWGEXIC-QFIPXVFZSA-N 2 2 425.573 3.164 50 0 IGAALP CC[NH+](C)C[C@@H]1CC[N@H+](CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)C1 ZINC000072305282 556553254 /nfs/dbraw/zinc/55/32/54/556553254.db2.gz RFNSNIJEWGEXIC-QFIPXVFZSA-N 2 2 425.573 3.164 50 0 IGAALP CC[NH+](C)C[C@@H]1CC[N@@H+](CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)C1 ZINC000072305282 556553256 /nfs/dbraw/zinc/55/32/56/556553256.db2.gz RFNSNIJEWGEXIC-QFIPXVFZSA-N 2 2 425.573 3.164 50 0 IGAALP COc1ccc(C[NH+]2CCN(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1 ZINC000023731813 557111761 /nfs/dbraw/zinc/11/17/61/557111761.db2.gz GAFDRRIDEUWEEN-JOCHJYFZSA-N 2 2 426.561 3.343 50 0 IGAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N[C@@H]2CC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)cc1 ZINC000239782401 557845099 /nfs/dbraw/zinc/84/50/99/557845099.db2.gz COESLXCYTFKJHU-SKBVVQJISA-N 2 2 448.611 3.071 50 0 IGAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N[C@@H]2CC[C@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)cc1 ZINC000239782401 557845100 /nfs/dbraw/zinc/84/51/00/557845100.db2.gz COESLXCYTFKJHU-SKBVVQJISA-N 2 2 448.611 3.071 50 0 IGAALP CCOc1ccccc1C[N@@H+]1CCN(C2CC[NH+](Cc3ccccn3)CC2)C[C@H]1CCO ZINC000104644100 568837171 /nfs/dbraw/zinc/83/71/71/568837171.db2.gz IJJSEWAUGKHGEX-RUZDIDTESA-N 2 2 438.616 3.014 50 0 IGAALP CC[NH+](CC)CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036256255 568985097 /nfs/dbraw/zinc/98/50/97/568985097.db2.gz VOWVDLXOJGGEMB-QFIPXVFZSA-N 2 2 449.039 3.115 50 0 IGAALP O=C(CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000169786561 569105644 /nfs/dbraw/zinc/10/56/44/569105644.db2.gz GXJPCBLXRPHJMO-RTWAWAEBSA-N 2 2 440.636 3.382 50 0 IGAALP O=C(CC[C@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000169786561 569105646 /nfs/dbraw/zinc/10/56/46/569105646.db2.gz GXJPCBLXRPHJMO-RTWAWAEBSA-N 2 2 440.636 3.382 50 0 IGAALP O=C(CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000065245366 569121482 /nfs/dbraw/zinc/12/14/82/569121482.db2.gz GXJPCBLXRPHJMO-NHCUHLMSSA-N 2 2 440.636 3.382 50 0 IGAALP O=C(CC[C@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000065245366 569121484 /nfs/dbraw/zinc/12/14/84/569121484.db2.gz GXJPCBLXRPHJMO-NHCUHLMSSA-N 2 2 440.636 3.382 50 0 IGAALP CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCC[C@H](C[NH+]4CCCC4)C3)C2)nc[nH+]1 ZINC000065245131 569121512 /nfs/dbraw/zinc/12/15/12/569121512.db2.gz IFKLEHNDHLMXJJ-LEWJYISDSA-N 2 2 428.625 3.239 50 0 IGAALP CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCC[C@H](C[NH+]4CCCC4)C3)C2)[nH+]cn1 ZINC000065245131 569121514 /nfs/dbraw/zinc/12/15/14/569121514.db2.gz IFKLEHNDHLMXJJ-LEWJYISDSA-N 2 2 428.625 3.239 50 0 IGAALP COCCNc1[nH+]c2cc(C(=O)N[C@@H]3CCC[N@H+](Cc4cccs4)C3)ccc2n1C ZINC000670472876 569470048 /nfs/dbraw/zinc/47/00/48/569470048.db2.gz SIYVUVDRPRBENH-QGZVFWFLSA-N 2 2 427.574 3.088 50 0 IGAALP COCCNc1[nH+]c2cc(C(=O)N[C@@H]3CCC[N@@H+](Cc4cccs4)C3)ccc2n1C ZINC000670472876 569470049 /nfs/dbraw/zinc/47/00/49/569470049.db2.gz SIYVUVDRPRBENH-QGZVFWFLSA-N 2 2 427.574 3.088 50 0 IGAALP C[N@H+](CC(=O)N1CC[C@@]2(C1)CCC[NH+](Cc1ccc(F)c(F)c1)C2)Cc1cccnc1 ZINC000012305348 522449712 /nfs/dbraw/zinc/44/97/12/522449712.db2.gz MTYCKSPNIOZDNB-DEOSSOPVSA-N 2 2 428.527 3.306 50 0 IGAALP C[N@@H+](CC(=O)N1CC[C@@]2(C1)CCC[NH+](Cc1ccc(F)c(F)c1)C2)Cc1cccnc1 ZINC000012305348 522449722 /nfs/dbraw/zinc/44/97/22/522449722.db2.gz MTYCKSPNIOZDNB-DEOSSOPVSA-N 2 2 428.527 3.306 50 0 IGAALP C[NH+](CC(=O)N1CC[C@@]2(C1)CCC[N@H+](Cc1ccc(F)c(F)c1)C2)Cc1cccnc1 ZINC000012305348 522449727 /nfs/dbraw/zinc/44/97/27/522449727.db2.gz MTYCKSPNIOZDNB-DEOSSOPVSA-N 2 2 428.527 3.306 50 0 IGAALP C[NH+](CC(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccc(F)c(F)c1)C2)Cc1cccnc1 ZINC000012305348 522449730 /nfs/dbraw/zinc/44/97/30/522449730.db2.gz MTYCKSPNIOZDNB-DEOSSOPVSA-N 2 2 428.527 3.306 50 0 IGAALP Cn1nc(C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c2c1-c1ccsc1CC2 ZINC000035427723 527542934 /nfs/dbraw/zinc/54/29/34/527542934.db2.gz YUIDBUGAUYLPTC-UHFFFAOYSA-N 2 2 441.645 3.317 50 0 IGAALP O=C(C=Cc1c[nH]c[nH+]1)N(C[C@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011935872 556675961 /nfs/dbraw/zinc/67/59/61/556675961.db2.gz RQGPVUASTCRZHM-LAUDKDLHSA-N 2 2 434.584 3.310 50 0 IGAALP COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000007718673 569197846 /nfs/dbraw/zinc/19/78/46/569197846.db2.gz JHVOLXAXLOMROU-NRFANRHFSA-N 2 2 429.586 3.247 50 0 IGAALP COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000007718673 569197847 /nfs/dbraw/zinc/19/78/47/569197847.db2.gz JHVOLXAXLOMROU-NRFANRHFSA-N 2 2 429.586 3.247 50 0 IGAALP COc1cc(C[N@H+](C)[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1OC(F)F ZINC000009683281 569560354 /nfs/dbraw/zinc/56/03/54/569560354.db2.gz ICPXCIWRTJMNDM-SFHVURJKSA-N 2 2 447.526 3.461 50 0 IGAALP COc1cc(C[N@@H+](C)[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1OC(F)F ZINC000009683281 569560355 /nfs/dbraw/zinc/56/03/55/569560355.db2.gz ICPXCIWRTJMNDM-SFHVURJKSA-N 2 2 447.526 3.461 50 0 IGAALP CC[NH+]1CCN(c2c(C(=O)c3ccc(OC)cc3)c[nH+]c3cc4c(cc32)OCCO4)CC1 ZINC000002693722 132256357 /nfs/dbraw/zinc/25/63/57/132256357.db2.gz VWSYSROKORIJMF-UHFFFAOYSA-N 2 2 433.508 3.388 50 0 IGAALP COc1ccc(C[NH+]2CCC([NH+]3CCN(c4ccccc4OC)CC3)CC2)cc1OC ZINC000004712147 132272963 /nfs/dbraw/zinc/27/29/63/132272963.db2.gz OVMMGIMELDRFMU-UHFFFAOYSA-N 2 2 425.573 3.499 50 0 IGAALP CC[NH+]1CCN(c2ccc(NC(=O)C[N@H+](C)Cc3ccccc3N3CCCC3)cc2)CC1 ZINC000009468552 132318516 /nfs/dbraw/zinc/31/85/16/132318516.db2.gz ABTIPRONVWIMFL-UHFFFAOYSA-N 2 2 435.616 3.499 50 0 IGAALP CC[NH+]1CCN(c2ccc(NC(=O)C[N@@H+](C)Cc3ccccc3N3CCCC3)cc2)CC1 ZINC000009468552 132318517 /nfs/dbraw/zinc/31/85/17/132318517.db2.gz ABTIPRONVWIMFL-UHFFFAOYSA-N 2 2 435.616 3.499 50 0 IGAALP CC(=O)c1cccc(C[N@@H+]2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)c1 ZINC000020472293 518421694 /nfs/dbraw/zinc/42/16/94/518421694.db2.gz BHDGCMHCBHNJBE-XMMPIXPASA-N 2 2 435.568 3.400 50 0 IGAALP CC(=O)c1cccc(C[N@H+]2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)c1 ZINC000020472293 518421697 /nfs/dbraw/zinc/42/16/97/518421697.db2.gz BHDGCMHCBHNJBE-XMMPIXPASA-N 2 2 435.568 3.400 50 0 IGAALP C[C@@H]1C[N@H+](CCC(=O)NCC2([NH+]3CCOCC3)CCCC2)Cc2cc(Cl)ccc2O1 ZINC000012099245 524937129 /nfs/dbraw/zinc/93/71/29/524937129.db2.gz RIHLYNIGOXVKLM-GOSISDBHSA-N 2 2 435.996 3.074 50 0 IGAALP C[C@@H]1C[N@@H+](CCC(=O)NCC2([NH+]3CCOCC3)CCCC2)Cc2cc(Cl)ccc2O1 ZINC000012099245 524937145 /nfs/dbraw/zinc/93/71/45/524937145.db2.gz RIHLYNIGOXVKLM-GOSISDBHSA-N 2 2 435.996 3.074 50 0 IGAALP Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)cn2)cc1 ZINC000035403772 525906993 /nfs/dbraw/zinc/90/69/93/525906993.db2.gz NFJVHYPXJQTTLX-UHFFFAOYSA-N 2 2 442.567 3.014 50 0 IGAALP Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)cn2)cc1 ZINC000035403772 525907003 /nfs/dbraw/zinc/90/70/03/525907003.db2.gz NFJVHYPXJQTTLX-UHFFFAOYSA-N 2 2 442.567 3.014 50 0 IGAALP Cc1[nH+]ccn1CCN(C)C(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012433776 527424627 /nfs/dbraw/zinc/42/46/27/527424627.db2.gz NBGNGTMJTACRDZ-UHFFFAOYSA-N 2 2 433.556 3.402 50 0 IGAALP O=C(C1CC[NH+](Cc2cccs2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000004725557 556579379 /nfs/dbraw/zinc/57/93/79/556579379.db2.gz HDYXNGCKLXXSSY-UHFFFAOYSA-N 2 2 427.570 3.033 50 0 IGAALP Cc1noc(C2CC[NH+](CC(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCC3)CC2)n1 ZINC000072019752 557021115 /nfs/dbraw/zinc/02/11/15/557021115.db2.gz BSOQFXPFQSRZLP-HXUWFJFHSA-N 2 2 431.968 3.164 50 0 IGAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)c4ccc(F)cc4Cl)CC3)[nH+]c(C)n2)c1C ZINC000082230374 557061591 /nfs/dbraw/zinc/06/15/91/557061591.db2.gz VYQUHLNVPVRXTD-UHFFFAOYSA-N 2 2 428.899 3.342 50 0 IGAALP O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000101407531 557284093 /nfs/dbraw/zinc/28/40/93/557284093.db2.gz ULNIQDJXZKTEOX-UHFFFAOYSA-N 2 2 449.526 3.365 50 0 IGAALP O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000101407531 557284094 /nfs/dbraw/zinc/28/40/94/557284094.db2.gz ULNIQDJXZKTEOX-UHFFFAOYSA-N 2 2 449.526 3.365 50 0 IGAALP COC(=O)C1CC[NH+](CCC[N@H+]2C[C@@H](c3ccccc3)[C@H](NC(=O)OC(C)(C)C)C2)CC1 ZINC000225733856 557770226 /nfs/dbraw/zinc/77/02/26/557770226.db2.gz ZNBRYZTZFKNNQN-FCHUYYIVSA-N 2 2 445.604 3.254 50 0 IGAALP COC(=O)C1CC[NH+](CCC[N@@H+]2C[C@@H](c3ccccc3)[C@H](NC(=O)OC(C)(C)C)C2)CC1 ZINC000225733856 557770232 /nfs/dbraw/zinc/77/02/32/557770232.db2.gz ZNBRYZTZFKNNQN-FCHUYYIVSA-N 2 2 445.604 3.254 50 0 IGAALP CC[NH+]1CCN(CCCNC(=S)Nc2ccc3[nH+]c(N4CCCC4)cc(C)c3c2)CC1 ZINC000020183126 563023948 /nfs/dbraw/zinc/02/39/48/563023948.db2.gz LKUQXHDQVMSYFJ-UHFFFAOYSA-N 2 2 440.661 3.457 50 0 IGAALP Cc1nn(C)cc1C[NH+]1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000299769303 568756675 /nfs/dbraw/zinc/75/66/75/568756675.db2.gz WMDQLFFWLLDOCL-QLUGYHCRSA-N 2 2 447.627 3.188 50 0 IGAALP CCOC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccc(Cl)cc2)CC1 ZINC000036340759 569078560 /nfs/dbraw/zinc/07/85/60/569078560.db2.gz KRFBZSOHIVYVPU-HXUWFJFHSA-N 2 2 432.996 3.111 50 0 IGAALP CCn1cc(CC[NH+]2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c2cccnc21 ZINC000065165027 569263073 /nfs/dbraw/zinc/26/30/73/569263073.db2.gz PGMOKLCXKUZMDR-UHFFFAOYSA-N 2 2 446.599 3.055 50 0 IGAALP COc1ccc(-n2c(SCC[NH+](C)C)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000002411380 569300891 /nfs/dbraw/zinc/30/08/91/569300891.db2.gz DAHCREYMKKTPCS-UHFFFAOYSA-N 2 2 430.599 3.097 50 0 IGAALP COc1ccc(-n2c(SCC[NH+](C)C)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000002411380 569300893 /nfs/dbraw/zinc/30/08/93/569300893.db2.gz DAHCREYMKKTPCS-UHFFFAOYSA-N 2 2 430.599 3.097 50 0 IGAALP COc1ccc(-c2nnc(-c3cccnc3N3CC[NH+](C4CC[NH+](C)CC4)CC3)o2)cc1 ZINC000096339070 569396761 /nfs/dbraw/zinc/39/67/61/569396761.db2.gz UTWOLCNOXHPXJL-UHFFFAOYSA-N 2 2 434.544 3.023 50 0 IGAALP C[N@H+](CCCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)C1CCCCC1 ZINC000020682578 522759563 /nfs/dbraw/zinc/75/95/63/522759563.db2.gz YEGRAMJQEFBJJU-HSZRJFAPSA-N 2 2 437.588 3.174 50 0 IGAALP C[N@@H+](CCCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)C1CCCCC1 ZINC000020682578 522759572 /nfs/dbraw/zinc/75/95/72/522759572.db2.gz YEGRAMJQEFBJJU-HSZRJFAPSA-N 2 2 437.588 3.174 50 0 IGAALP C[C@H]1C[N@H+](CCC(=O)NCC2([NH+]3CCOCC3)CCCC2)Cc2cc(Cl)ccc2O1 ZINC000012099246 524585496 /nfs/dbraw/zinc/58/54/96/524585496.db2.gz RIHLYNIGOXVKLM-SFHVURJKSA-N 2 2 435.996 3.074 50 0 IGAALP C[C@H]1C[N@@H+](CCC(=O)NCC2([NH+]3CCOCC3)CCCC2)Cc2cc(Cl)ccc2O1 ZINC000012099246 524585507 /nfs/dbraw/zinc/58/55/07/524585507.db2.gz RIHLYNIGOXVKLM-SFHVURJKSA-N 2 2 435.996 3.074 50 0 IGAALP O=C(C[N@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NCC[NH+]1CCc2ccccc2C1 ZINC000035404222 526725156 /nfs/dbraw/zinc/72/51/56/526725156.db2.gz IAYIZETUVNPFHI-UHFFFAOYSA-N 2 2 441.579 3.136 50 0 IGAALP O=C(C[N@@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NCC[NH+]1CCc2ccccc2C1 ZINC000035404222 526725161 /nfs/dbraw/zinc/72/51/61/526725161.db2.gz IAYIZETUVNPFHI-UHFFFAOYSA-N 2 2 441.579 3.136 50 0 IGAALP O=C(C[NH+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NCC[N@@H+]1CCc2ccccc2C1 ZINC000035404222 526725168 /nfs/dbraw/zinc/72/51/68/526725168.db2.gz IAYIZETUVNPFHI-UHFFFAOYSA-N 2 2 441.579 3.136 50 0 IGAALP O=C(C[NH+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NCC[N@H+]1CCc2ccccc2C1 ZINC000035404222 526725175 /nfs/dbraw/zinc/72/51/75/526725175.db2.gz IAYIZETUVNPFHI-UHFFFAOYSA-N 2 2 441.579 3.136 50 0 IGAALP CSc1ncc(C[N@@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)cn1 ZINC000011821260 556362834 /nfs/dbraw/zinc/36/28/34/556362834.db2.gz HNHYOBIWKGHSEA-UHFFFAOYSA-N 3 2 440.661 3.402 50 0 IGAALP CSc1ncc(C[N@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)cn1 ZINC000011821260 556362835 /nfs/dbraw/zinc/36/28/35/556362835.db2.gz HNHYOBIWKGHSEA-UHFFFAOYSA-N 3 2 440.661 3.402 50 0 IGAALP COc1cc(C)c(S(=O)(=O)N[C@@H](C[N@H+](C)C2CC[NH+](C)CC2)c2ccccc2)cc1C ZINC000058440059 556788773 /nfs/dbraw/zinc/78/87/73/556788773.db2.gz UPGKNICRPUAEAM-QFIPXVFZSA-N 2 2 445.629 3.358 50 0 IGAALP COc1cc(C)c(S(=O)(=O)N[C@@H](C[N@@H+](C)C2CC[NH+](C)CC2)c2ccccc2)cc1C ZINC000058440059 556788774 /nfs/dbraw/zinc/78/87/74/556788774.db2.gz UPGKNICRPUAEAM-QFIPXVFZSA-N 2 2 445.629 3.358 50 0 IGAALP C[C@H](C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)N1c2ccccc2CCCC1=O ZINC000033249670 556889527 /nfs/dbraw/zinc/88/95/27/556889527.db2.gz HJLNELYEIAFHSF-OAQYLSRUSA-N 2 2 440.632 3.201 50 0 IGAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCCC3CCCC3)cc2OC)CC1 ZINC000022919453 557046233 /nfs/dbraw/zinc/04/62/33/557046233.db2.gz JIVQPEAIKVUNPU-HSZRJFAPSA-N 2 2 433.637 3.132 50 0 IGAALP Cc1[nH+]ccn1CC(=O)N1CCC[C@]2(C1)Nc1ccccc1NC2=[NH+]Cc1ccccc1 ZINC000065259932 569124800 /nfs/dbraw/zinc/12/48/00/569124800.db2.gz SYZONQFKEZZIPI-RUZDIDTESA-N 2 2 428.540 3.498 50 0 IGAALP C[NH+](C)CCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@@H+](C)C3 ZINC000002410275 569300844 /nfs/dbraw/zinc/30/08/44/569300844.db2.gz ASCKMOFWLWLXRW-UHFFFAOYSA-N 2 2 431.993 3.452 50 0 IGAALP C[NH+](C)CCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@H+](C)C3 ZINC000002410275 569300845 /nfs/dbraw/zinc/30/08/45/569300845.db2.gz ASCKMOFWLWLXRW-UHFFFAOYSA-N 2 2 431.993 3.452 50 0 IGAALP CC(C)[NH+]1CCC([N@@H+]2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)C[C@@H]2CCO)CC1 ZINC000022913600 519670149 /nfs/dbraw/zinc/67/01/49/519670149.db2.gz PMGWBVBRYPBUCA-NRFANRHFSA-N 2 2 448.011 3.131 50 0 IGAALP CC(C)[NH+]1CCC([N@H+]2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)C[C@@H]2CCO)CC1 ZINC000022913600 519670152 /nfs/dbraw/zinc/67/01/52/519670152.db2.gz PMGWBVBRYPBUCA-NRFANRHFSA-N 2 2 448.011 3.131 50 0 IGAALP CC(C)[NH+]1CCC(N2CC[N@H+](Cc3nc(-c4ccc(Cl)cc4)no3)C[C@@H]2CCO)CC1 ZINC000022913600 519670155 /nfs/dbraw/zinc/67/01/55/519670155.db2.gz PMGWBVBRYPBUCA-NRFANRHFSA-N 2 2 448.011 3.131 50 0 IGAALP CC(C)[NH+]1CCC(N2CC[N@@H+](Cc3nc(-c4ccc(Cl)cc4)no3)C[C@@H]2CCO)CC1 ZINC000022913600 519670158 /nfs/dbraw/zinc/67/01/58/519670158.db2.gz PMGWBVBRYPBUCA-NRFANRHFSA-N 2 2 448.011 3.131 50 0 IGAALP C[N@H+](CC(=O)N1CC[C@]2(C1)CCC[NH+](Cc1ccc(F)c(F)c1)C2)Cc1cccnc1 ZINC000012305346 522447437 /nfs/dbraw/zinc/44/74/37/522447437.db2.gz MTYCKSPNIOZDNB-XMMPIXPASA-N 2 2 428.527 3.306 50 0 IGAALP C[N@@H+](CC(=O)N1CC[C@]2(C1)CCC[NH+](Cc1ccc(F)c(F)c1)C2)Cc1cccnc1 ZINC000012305346 522447444 /nfs/dbraw/zinc/44/74/44/522447444.db2.gz MTYCKSPNIOZDNB-XMMPIXPASA-N 2 2 428.527 3.306 50 0 IGAALP C[NH+](CC(=O)N1CC[C@]2(C1)CCC[N@H+](Cc1ccc(F)c(F)c1)C2)Cc1cccnc1 ZINC000012305346 522447448 /nfs/dbraw/zinc/44/74/48/522447448.db2.gz MTYCKSPNIOZDNB-XMMPIXPASA-N 2 2 428.527 3.306 50 0 IGAALP C[NH+](CC(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccc(F)c(F)c1)C2)Cc1cccnc1 ZINC000012305346 522447458 /nfs/dbraw/zinc/44/74/58/522447458.db2.gz MTYCKSPNIOZDNB-XMMPIXPASA-N 2 2 428.527 3.306 50 0 IGAALP Cc1ccc(CCNC(=O)[C@@H]2CCC[N@@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)s1 ZINC000091746462 524332081 /nfs/dbraw/zinc/33/20/81/524332081.db2.gz RWRFBFINURODJQ-OAQYLSRUSA-N 2 2 426.630 3.487 50 0 IGAALP Cc1ccc(CCNC(=O)[C@@H]2CCC[N@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)s1 ZINC000091746462 524332090 /nfs/dbraw/zinc/33/20/90/524332090.db2.gz RWRFBFINURODJQ-OAQYLSRUSA-N 2 2 426.630 3.487 50 0 IGAALP COCC[N@@H+](Cc1ccccc1OCCO)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011661088 556342837 /nfs/dbraw/zinc/34/28/37/556342837.db2.gz CVIGOFXYWKQMTN-JOCHJYFZSA-N 2 2 438.612 3.386 50 0 IGAALP COCC[N@H+](Cc1ccccc1OCCO)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011661088 556342841 /nfs/dbraw/zinc/34/28/41/556342841.db2.gz CVIGOFXYWKQMTN-JOCHJYFZSA-N 2 2 438.612 3.386 50 0 IGAALP COCC[NH+](Cc1ccccc1OCCO)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011661088 556342844 /nfs/dbraw/zinc/34/28/44/556342844.db2.gz CVIGOFXYWKQMTN-JOCHJYFZSA-N 2 2 438.612 3.386 50 0 IGAALP COCC[NH+](Cc1ccccc1OCCO)C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011661088 556342847 /nfs/dbraw/zinc/34/28/47/556342847.db2.gz CVIGOFXYWKQMTN-JOCHJYFZSA-N 2 2 438.612 3.386 50 0 IGAALP COc1ccc(C[N@H+](C)Cc2ccon2)cc1OC[C@@H](O)C[NH+](C)Cc1ccccc1 ZINC000014981345 556470836 /nfs/dbraw/zinc/47/08/36/556470836.db2.gz ACZAKFCSSSVARA-QFIPXVFZSA-N 2 2 425.529 3.187 50 0 IGAALP COc1ccc(C[N@@H+](C)Cc2ccon2)cc1OC[C@@H](O)C[NH+](C)Cc1ccccc1 ZINC000014981345 556470840 /nfs/dbraw/zinc/47/08/40/556470840.db2.gz ACZAKFCSSSVARA-QFIPXVFZSA-N 2 2 425.529 3.187 50 0 IGAALP COc1ccc(C[NH+](C)Cc2ccon2)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000014981345 556470843 /nfs/dbraw/zinc/47/08/43/556470843.db2.gz ACZAKFCSSSVARA-QFIPXVFZSA-N 2 2 425.529 3.187 50 0 IGAALP COc1ccc(C[NH+](C)Cc2ccon2)cc1OC[C@@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000014981345 556470844 /nfs/dbraw/zinc/47/08/44/556470844.db2.gz ACZAKFCSSSVARA-QFIPXVFZSA-N 2 2 425.529 3.187 50 0 IGAALP O=C(CC[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CCO3)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000067789873 556846513 /nfs/dbraw/zinc/84/65/13/556846513.db2.gz APOAINWQWNIOEO-NRFANRHFSA-N 2 2 434.584 3.358 50 0 IGAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)CCO3)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000067789873 556846517 /nfs/dbraw/zinc/84/65/17/556846517.db2.gz APOAINWQWNIOEO-NRFANRHFSA-N 2 2 434.584 3.358 50 0 IGAALP c1cc(C[N@@H+]2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc2c1OCC2 ZINC000019770586 556912825 /nfs/dbraw/zinc/91/28/25/556912825.db2.gz FJCXVTYIJPQXGJ-HSZRJFAPSA-N 2 2 435.568 3.132 50 0 IGAALP c1cc(C[N@H+]2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc2c1OCC2 ZINC000019770586 556912828 /nfs/dbraw/zinc/91/28/28/556912828.db2.gz FJCXVTYIJPQXGJ-HSZRJFAPSA-N 2 2 435.568 3.132 50 0 IGAALP CC1CC[NH+]([C@H](CNC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c2cccs2)CC1 ZINC000027334784 557260499 /nfs/dbraw/zinc/26/04/99/557260499.db2.gz RTAZJUHGAIMEDQ-HXUWFJFHSA-N 2 2 443.617 3.252 50 0 IGAALP C[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3ccc(F)cc3)CC2)CC1 ZINC000248144449 568633941 /nfs/dbraw/zinc/63/39/41/568633941.db2.gz RMPVVKZAKDJAOL-UHFFFAOYSA-N 2 2 435.547 3.151 50 0 IGAALP CCCCOC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(C)cc2)CC1 ZINC000036340521 569078911 /nfs/dbraw/zinc/07/89/11/569078911.db2.gz NVAZIPZQHQOTGF-QHCPKHFHSA-N 2 2 426.605 3.292 50 0 IGAALP CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCC[C@@H](C[NH+]4CCCC4)C3)C2)nc[nH+]1 ZINC000169783694 569104193 /nfs/dbraw/zinc/10/41/93/569104193.db2.gz IFKLEHNDHLMXJJ-SFTDATJTSA-N 2 2 428.625 3.239 50 0 IGAALP CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCC[C@@H](C[NH+]4CCCC4)C3)C2)[nH+]cn1 ZINC000169783694 569104195 /nfs/dbraw/zinc/10/41/95/569104195.db2.gz IFKLEHNDHLMXJJ-SFTDATJTSA-N 2 2 428.625 3.239 50 0 IGAALP COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000007718675 569197865 /nfs/dbraw/zinc/19/78/65/569197865.db2.gz JHVOLXAXLOMROU-OAQYLSRUSA-N 2 2 429.586 3.247 50 0 IGAALP COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000007718675 569197866 /nfs/dbraw/zinc/19/78/66/569197866.db2.gz JHVOLXAXLOMROU-OAQYLSRUSA-N 2 2 429.586 3.247 50 0 IGAALP CCc1[nH+]ccn1CCC(=O)N1CCC[C@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000012306915 522581790 /nfs/dbraw/zinc/58/17/90/522581790.db2.gz GVSQXPKLERFVKG-NRFANRHFSA-N 2 2 429.996 3.302 50 0 IGAALP C[N@H+](CCCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)C1CCCCC1 ZINC000020682571 522756467 /nfs/dbraw/zinc/75/64/67/522756467.db2.gz YEGRAMJQEFBJJU-QHCPKHFHSA-N 2 2 437.588 3.174 50 0 IGAALP C[N@@H+](CCCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)C1CCCCC1 ZINC000020682571 522756475 /nfs/dbraw/zinc/75/64/75/522756475.db2.gz YEGRAMJQEFBJJU-QHCPKHFHSA-N 2 2 437.588 3.174 50 0 IGAALP COc1ccc(F)c(C[N@@H+]2CCC[C@]3(CCN(C(=O)C[NH+](C)Cc4cccnc4)C3)C2)c1 ZINC000012448381 524272955 /nfs/dbraw/zinc/27/29/55/524272955.db2.gz XMALHBSQSRDNKY-VWLOTQADSA-N 2 2 440.563 3.176 50 0 IGAALP COc1ccc(F)c(C[N@H+]2CCC[C@]3(CCN(C(=O)C[NH+](C)Cc4cccnc4)C3)C2)c1 ZINC000012448381 524272965 /nfs/dbraw/zinc/27/29/65/524272965.db2.gz XMALHBSQSRDNKY-VWLOTQADSA-N 2 2 440.563 3.176 50 0 IGAALP COc1ccc(F)c(C[NH+]2CCC[C@]3(CCN(C(=O)C[N@H+](C)Cc4cccnc4)C3)C2)c1 ZINC000012448381 524272974 /nfs/dbraw/zinc/27/29/74/524272974.db2.gz XMALHBSQSRDNKY-VWLOTQADSA-N 2 2 440.563 3.176 50 0 IGAALP COc1ccc(F)c(C[NH+]2CCC[C@]3(CCN(C(=O)C[N@@H+](C)Cc4cccnc4)C3)C2)c1 ZINC000012448381 524272984 /nfs/dbraw/zinc/27/29/84/524272984.db2.gz XMALHBSQSRDNKY-VWLOTQADSA-N 2 2 440.563 3.176 50 0 IGAALP Cc1cccc(C[NH+]2CCN(C(=O)C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c1 ZINC000022515555 524396700 /nfs/dbraw/zinc/39/67/00/524396700.db2.gz GZYHALPOGLTZDZ-HSZRJFAPSA-N 2 2 435.568 3.248 50 0 IGAALP Cc1cccc(C[NH+]2CCN(C(=O)C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c1 ZINC000022515555 524396709 /nfs/dbraw/zinc/39/67/09/524396709.db2.gz GZYHALPOGLTZDZ-HSZRJFAPSA-N 2 2 435.568 3.248 50 0 IGAALP COc1cc(CNc2[nH+]c3ccccc3n2CC[NH+]2CCOCC2)cc(OC)c1OC ZINC000000809683 555560513 /nfs/dbraw/zinc/56/05/13/555560513.db2.gz UMNKGHJADBOYPO-UHFFFAOYSA-N 2 2 426.517 3.006 50 0 IGAALP CCOc1cccc(C[NH+]2CCC([NH+]3CCC(C(=O)NC[C@@H]4CCCO4)CC3)CC2)c1 ZINC000011775638 556350962 /nfs/dbraw/zinc/35/09/62/556350962.db2.gz TZFJFLQGRDVXOY-DEOSSOPVSA-N 2 2 429.605 3.057 50 0 IGAALP COCCc1ncc(C[N@@H+]2CCC[C@H](C(=O)Nc3ccc(-n4cc[nH+]c4C)cc3)C2)cn1 ZINC000011936621 556378728 /nfs/dbraw/zinc/37/87/28/556378728.db2.gz XFMNDMZUMOXQHJ-FQEVSTJZSA-N 2 2 434.544 3.010 50 0 IGAALP COCCc1ncc(C[N@H+]2CCC[C@H](C(=O)Nc3ccc(-n4cc[nH+]c4C)cc3)C2)cn1 ZINC000011936621 556378732 /nfs/dbraw/zinc/37/87/32/556378732.db2.gz XFMNDMZUMOXQHJ-FQEVSTJZSA-N 2 2 434.544 3.010 50 0 IGAALP O=C1N[C@]2(CCC[N@H+](Cc3ccccc3)C2)C(=O)N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000057992249 556751224 /nfs/dbraw/zinc/75/12/24/556751224.db2.gz XXPGCOIBROTMEE-MHZLTWQESA-N 2 2 446.595 3.485 50 0 IGAALP O=C1N[C@]2(CCC[N@@H+](Cc3ccccc3)C2)C(=O)N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000057992249 556751225 /nfs/dbraw/zinc/75/12/25/556751225.db2.gz XXPGCOIBROTMEE-MHZLTWQESA-N 2 2 446.595 3.485 50 0 IGAALP [NH2+]=c1n(CC[NH+]2CCOCC2)c2ccccc2n1C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000019707680 556867731 /nfs/dbraw/zinc/86/77/31/556867731.db2.gz FDPRVFDTCNVSLG-HXUWFJFHSA-N 2 2 435.355 3.295 50 0 IGAALP CC(C)NC(=O)[C@@H]1C[C@@H]([NH2+]C2CC[NH+](C)CC2)CN1CC(c1ccccc1)c1ccccc1 ZINC000020149099 556990773 /nfs/dbraw/zinc/99/07/73/556990773.db2.gz GOZUSDIQTVBLEC-VPUSJEBWSA-N 2 2 448.655 3.470 50 0 IGAALP COCCC1CCN(C(=O)[C@H]2CCC[N@@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)CC1 ZINC000082126960 557058702 /nfs/dbraw/zinc/05/87/02/557058702.db2.gz CLPIBQDTRJRLAR-QHCPKHFHSA-N 2 2 428.621 3.033 50 0 IGAALP COCCC1CCN(C(=O)[C@H]2CCC[N@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)CC1 ZINC000082126960 557058706 /nfs/dbraw/zinc/05/87/06/557058706.db2.gz CLPIBQDTRJRLAR-QHCPKHFHSA-N 2 2 428.621 3.033 50 0 IGAALP COc1ccc(Cl)cc1C(=O)N1CCN(c2cc(-n3c[nH+]c(C)c3C)nc(C)[nH+]2)CC1 ZINC000082230398 557061393 /nfs/dbraw/zinc/06/13/93/557061393.db2.gz FMYIBBYUPRKCPD-UHFFFAOYSA-N 2 2 440.935 3.212 50 0 IGAALP Cc1[nH+]ccn1CCCNC(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000023338003 557084882 /nfs/dbraw/zinc/08/48/82/557084882.db2.gz YYIXAKKFQQDHTF-UHFFFAOYSA-N 2 2 433.556 3.450 50 0 IGAALP COc1cc(-c2[nH+]c3ccccn3c2NCCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000004817803 557212954 /nfs/dbraw/zinc/21/29/54/557212954.db2.gz YFVCIEBKKGEHBP-UHFFFAOYSA-N 2 2 426.517 3.161 50 0 IGAALP COc1ccc2c(c1)O[C@H](C)C[N@@H+](CC(=O)NC[C@H](c1ccc(F)cc1)[NH+]1CCCC1)C2 ZINC000014991271 557836038 /nfs/dbraw/zinc/83/60/38/557836038.db2.gz YVDJFEVOOQFHED-WZONZLPQSA-N 2 2 441.547 3.371 50 0 IGAALP COc1ccc2c(c1)O[C@H](C)C[N@H+](CC(=O)NC[C@H](c1ccc(F)cc1)[NH+]1CCCC1)C2 ZINC000014991271 557836040 /nfs/dbraw/zinc/83/60/40/557836040.db2.gz YVDJFEVOOQFHED-WZONZLPQSA-N 2 2 441.547 3.371 50 0 IGAALP CCC[NH+](CCC)CCCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000004003603 562940614 /nfs/dbraw/zinc/94/06/14/562940614.db2.gz KUOXNWOMODGYTN-JOCHJYFZSA-N 2 2 425.577 3.032 50 0 IGAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)COCC(C)C)CC2)c1Cc1ccc(F)cc1 ZINC000036340780 569078483 /nfs/dbraw/zinc/07/84/83/569078483.db2.gz XMMMMRPFJSIFCW-QFIPXVFZSA-N 2 2 444.595 3.233 50 0 IGAALP Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@@H](O)COC(C)(C)C)CC2)cc1 ZINC000036340499 569078884 /nfs/dbraw/zinc/07/88/84/569078884.db2.gz URVURBFCYVKGJY-JOCHJYFZSA-N 2 2 426.605 3.291 50 0 IGAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)COC(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000036340614 569078895 /nfs/dbraw/zinc/07/88/95/569078895.db2.gz UUQRNWNHFPCTDU-QFIPXVFZSA-N 2 2 426.605 3.155 50 0 IGAALP Cc1[nH+]c2cc3c(cc2n1C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)OCCO3 ZINC000013100969 132344481 /nfs/dbraw/zinc/34/44/81/132344481.db2.gz YTIQGEIEVDPHRJ-UHFFFAOYSA-N 2 2 433.434 3.309 50 0 IGAALP COc1cc(C[N@H+](C)Cc2nnc(C)o2)ccc1OC[C@H](O)C[NH+](C)C1CCCCC1 ZINC000012092819 522355953 /nfs/dbraw/zinc/35/59/53/522355953.db2.gz PCDASUHQETUXRR-HXUWFJFHSA-N 2 2 432.565 3.023 50 0 IGAALP COc1cc(C[N@@H+](C)Cc2nnc(C)o2)ccc1OC[C@H](O)C[NH+](C)C1CCCCC1 ZINC000012092819 522355962 /nfs/dbraw/zinc/35/59/62/522355962.db2.gz PCDASUHQETUXRR-HXUWFJFHSA-N 2 2 432.565 3.023 50 0 IGAALP COc1cc(C[NH+](C)Cc2nnc(C)o2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012092819 522355973 /nfs/dbraw/zinc/35/59/73/522355973.db2.gz PCDASUHQETUXRR-HXUWFJFHSA-N 2 2 432.565 3.023 50 0 IGAALP COc1cc(C[NH+](C)Cc2nnc(C)o2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012092819 522355984 /nfs/dbraw/zinc/35/59/84/522355984.db2.gz PCDASUHQETUXRR-HXUWFJFHSA-N 2 2 432.565 3.023 50 0 IGAALP COc1ccc(CN2CC[N@@H+](C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c(Cl)c1OC ZINC000020449955 524032077 /nfs/dbraw/zinc/03/20/77/524032077.db2.gz FAHXAPQKVCRWHE-FQEVSTJZSA-N 2 2 440.028 3.099 50 0 IGAALP COc1ccc(CN2CC[N@H+](C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c(Cl)c1OC ZINC000020449955 524032081 /nfs/dbraw/zinc/03/20/81/524032081.db2.gz FAHXAPQKVCRWHE-FQEVSTJZSA-N 2 2 440.028 3.099 50 0 IGAALP COc1ccc(F)c(C[N@@H+]2CCC[C@@]3(CCN(C(=O)C[NH+](C)Cc4cccnc4)C3)C2)c1 ZINC000012448380 524272443 /nfs/dbraw/zinc/27/24/43/524272443.db2.gz XMALHBSQSRDNKY-RUZDIDTESA-N 2 2 440.563 3.176 50 0 IGAALP COc1ccc(F)c(C[N@H+]2CCC[C@@]3(CCN(C(=O)C[NH+](C)Cc4cccnc4)C3)C2)c1 ZINC000012448380 524272445 /nfs/dbraw/zinc/27/24/45/524272445.db2.gz XMALHBSQSRDNKY-RUZDIDTESA-N 2 2 440.563 3.176 50 0 IGAALP COc1ccc(F)c(C[NH+]2CCC[C@@]3(CCN(C(=O)C[N@H+](C)Cc4cccnc4)C3)C2)c1 ZINC000012448380 524272449 /nfs/dbraw/zinc/27/24/49/524272449.db2.gz XMALHBSQSRDNKY-RUZDIDTESA-N 2 2 440.563 3.176 50 0 IGAALP COc1ccc(F)c(C[NH+]2CCC[C@@]3(CCN(C(=O)C[N@@H+](C)Cc4cccnc4)C3)C2)c1 ZINC000012448380 524272450 /nfs/dbraw/zinc/27/24/50/524272450.db2.gz XMALHBSQSRDNKY-RUZDIDTESA-N 2 2 440.563 3.176 50 0 IGAALP O=C(C1CC[NH+](CCCc2ccccc2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013942351 556339275 /nfs/dbraw/zinc/33/92/75/556339275.db2.gz KZAALOHMUSGXCR-UHFFFAOYSA-N 2 2 449.595 3.404 50 0 IGAALP COc1ccc([C@@H](CNC(=O)N2CC[NH+](Cc3ccsc3)CC2)[NH+]2CCCC2)cc1 ZINC000014165282 556379388 /nfs/dbraw/zinc/37/93/88/556379388.db2.gz OHXPWDYJCQZZMM-JOCHJYFZSA-N 2 2 428.602 3.421 50 0 IGAALP COc1cc2c(cc1OC)C[N@H+](Cc1c(O)c(=O)cc(C[NH+]3CCCCCC3)n1C)CC2 ZINC000085879537 568839163 /nfs/dbraw/zinc/83/91/63/568839163.db2.gz KMPIMQVELROHPD-UHFFFAOYSA-N 2 2 441.572 3.042 50 0 IGAALP COc1cc2c(cc1OC)C[N@@H+](Cc1c(O)c(=O)cc(C[NH+]3CCCCCC3)n1C)CC2 ZINC000085879537 568839164 /nfs/dbraw/zinc/83/91/64/568839164.db2.gz KMPIMQVELROHPD-UHFFFAOYSA-N 2 2 441.572 3.042 50 0 IGAALP Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@H](O)COC(C)(C)C)CC2)cc1 ZINC000036340497 569078938 /nfs/dbraw/zinc/07/89/38/569078938.db2.gz URVURBFCYVKGJY-QFIPXVFZSA-N 2 2 426.605 3.291 50 0 IGAALP Cc1[nH+]ccn1-c1cc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)[nH+]cn1 ZINC000038488276 569462975 /nfs/dbraw/zinc/46/29/75/569462975.db2.gz LWBMCSOIPJJAQX-UHFFFAOYSA-N 2 2 447.326 3.005 50 0 IGAALP CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]CCC[NH+]3CCCCCC3)s2)CC1 ZINC000009265786 569517333 /nfs/dbraw/zinc/51/73/33/569517333.db2.gz KTHMTMNGUZKXLO-UHFFFAOYSA-N 3 2 445.681 3.217 50 0 IGAALP O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000009547572 569546371 /nfs/dbraw/zinc/54/63/71/569546371.db2.gz PBKWDIBQPTWJEN-QFIPXVFZSA-N 2 2 437.540 3.066 50 0 IGAALP O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000009547572 569546372 /nfs/dbraw/zinc/54/63/72/569546372.db2.gz PBKWDIBQPTWJEN-QFIPXVFZSA-N 2 2 437.540 3.066 50 0 IGAALP COc1cc(C[N@H+](C)[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1OC(F)F ZINC000009683279 569560360 /nfs/dbraw/zinc/56/03/60/569560360.db2.gz ICPXCIWRTJMNDM-GOSISDBHSA-N 2 2 447.526 3.461 50 0 IGAALP COc1cc(C[N@@H+](C)[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1OC(F)F ZINC000009683279 569560361 /nfs/dbraw/zinc/56/03/61/569560361.db2.gz ICPXCIWRTJMNDM-GOSISDBHSA-N 2 2 447.526 3.461 50 0 IGAALP Cc1cc(C(=O)NCCC[NH+]2CCOCC2)c(C)n1-c1ccc(N2CCC(C)CC2)[nH+]c1 ZINC000033128461 556865589 /nfs/dbraw/zinc/86/55/89/556865589.db2.gz MQVMHRKILUPMIN-UHFFFAOYSA-N 2 2 439.604 3.178 50 0 IGAALP COc1ccc(C[NH+]2CCN(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1 ZINC000023731817 557111641 /nfs/dbraw/zinc/11/16/41/557111641.db2.gz GAFDRRIDEUWEEN-QFIPXVFZSA-N 2 2 426.561 3.343 50 0 IGAALP O=C(C[NH+]1CCN(c2[nH+]ccn2-c2cccc(Cl)c2)CC1)NCc1ccc(F)cc1 ZINC000011695788 557393957 /nfs/dbraw/zinc/39/39/57/557393957.db2.gz VVOYPFNZHDIWDL-UHFFFAOYSA-N 2 2 427.911 3.103 50 0 IGAALP O=C([C@H]1CC12CC[NH+](Cc1ccc(CO)o1)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000299764932 568756173 /nfs/dbraw/zinc/75/61/73/568756173.db2.gz XBRIDNWXBIUPKK-CIFMFNLYSA-N 2 2 449.595 3.232 50 0 IGAALP Fc1ccc(-c2nnc(SCCC[NH+]3CCCCC3)n2CC[NH+]2CCOCC2)cc1 ZINC000095946378 569376061 /nfs/dbraw/zinc/37/60/61/569376061.db2.gz QEXYQKNBWYKCQV-UHFFFAOYSA-N 2 2 433.597 3.385 50 0 IGAALP Cc1cccc(-c2ncc(C[N@H+]3CCN(C4CC[NH+](C(C)C)CC4)[C@H](CCO)C3)cn2)c1 ZINC000039362408 569481487 /nfs/dbraw/zinc/48/14/87/569481487.db2.gz ZNWGQQZGFNNSKT-RUZDIDTESA-N 2 2 437.632 3.193 50 0 IGAALP Cc1cccc(-c2ncc(C[N@@H+]3CCN(C4CC[NH+](C(C)C)CC4)[C@H](CCO)C3)cn2)c1 ZINC000039362408 569481488 /nfs/dbraw/zinc/48/14/88/569481488.db2.gz ZNWGQQZGFNNSKT-RUZDIDTESA-N 2 2 437.632 3.193 50 0 IGAALP Cc1c(C)n(-c2ccc(Br)cn2)c2nc[nH+]c(NCCC[NH+]3CCOCC3)c12 ZINC000020648780 525677056 /nfs/dbraw/zinc/67/70/56/525677056.db2.gz VUKXGTQDMSZSDF-UHFFFAOYSA-N 2 2 445.365 3.329 50 0 IGAALP O=C(C1CC[NH+](C[C@@H]2CC=CCC2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000005897231 556068936 /nfs/dbraw/zinc/06/89/36/556068936.db2.gz RPXKAZZLVHURRO-HXUWFJFHSA-N 2 2 425.573 3.128 50 0 IGAALP CCOc1cccc(C[NH+]2CCC([NH+]3CCC(C(=O)NC[C@H]4CCCO4)CC3)CC2)c1 ZINC000011775646 556351045 /nfs/dbraw/zinc/35/10/45/556351045.db2.gz TZFJFLQGRDVXOY-XMMPIXPASA-N 2 2 429.605 3.057 50 0 IGAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](C[NH+]2CCCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014750976 556443399 /nfs/dbraw/zinc/44/33/99/556443399.db2.gz CKQREUMLNFLSIW-RCZVLFRGSA-N 3 2 445.611 3.456 50 0 IGAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](C[NH+]2CCCC2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014750976 556443402 /nfs/dbraw/zinc/44/34/02/556443402.db2.gz CKQREUMLNFLSIW-RCZVLFRGSA-N 3 2 445.611 3.456 50 0 IGAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](C[NH+]2CCCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014750976 556443406 /nfs/dbraw/zinc/44/34/06/556443406.db2.gz CKQREUMLNFLSIW-RCZVLFRGSA-N 3 2 445.611 3.456 50 0 IGAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](C[NH+]2CCCC2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014750976 556443407 /nfs/dbraw/zinc/44/34/07/556443407.db2.gz CKQREUMLNFLSIW-RCZVLFRGSA-N 3 2 445.611 3.456 50 0 IGAALP C[C@@H](C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)N1c2ccccc2CCCC1=O ZINC000033249671 556889477 /nfs/dbraw/zinc/88/94/77/556889477.db2.gz HJLNELYEIAFHSF-NRFANRHFSA-N 2 2 440.632 3.201 50 0 IGAALP O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2cccs2)CC1 ZINC000023805543 557117474 /nfs/dbraw/zinc/11/74/74/557117474.db2.gz OWWXFOMRVNXYKT-FQEVSTJZSA-N 2 2 427.570 3.001 50 0 IGAALP O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2cccs2)CC1 ZINC000023805543 557117475 /nfs/dbraw/zinc/11/74/75/557117475.db2.gz OWWXFOMRVNXYKT-FQEVSTJZSA-N 2 2 427.570 3.001 50 0 IGAALP Cc1ccc(NC(=O)NCCNc2cccc[nH+]2)cc1NC(=O)NCCNc1cccc[nH+]1 ZINC000024690995 557123836 /nfs/dbraw/zinc/12/38/36/557123836.db2.gz ZQTQGHMQXVVLRK-UHFFFAOYSA-N 2 2 448.531 3.252 50 0 IGAALP CCC[NH+](CCC)CCCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000004003602 562940646 /nfs/dbraw/zinc/94/06/46/562940646.db2.gz KUOXNWOMODGYTN-QFIPXVFZSA-N 2 2 425.577 3.032 50 0 IGAALP Cc1nc(C[N@@H+](C)Cc2ccc(OCCN(C)C(=O)C3CC[NH+](C)CC3)cc2)cs1 ZINC000299790972 568757701 /nfs/dbraw/zinc/75/77/01/568757701.db2.gz CGYFDQXJVRWNCA-UHFFFAOYSA-N 2 2 430.618 3.263 50 0 IGAALP Cc1nc(C[N@H+](C)Cc2ccc(OCCN(C)C(=O)C3CC[NH+](C)CC3)cc2)cs1 ZINC000299790972 568757702 /nfs/dbraw/zinc/75/77/02/568757702.db2.gz CGYFDQXJVRWNCA-UHFFFAOYSA-N 2 2 430.618 3.263 50 0 IGAALP COc1ccc(C[NH2+]Cc2ccccc2Cl)cc1OC[C@@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000020782532 524073585 /nfs/dbraw/zinc/07/35/85/524073585.db2.gz HCWWFYHNUJPPNG-NRFANRHFSA-N 2 2 448.007 3.016 50 0 IGAALP COc1ccc(C[NH2+]Cc2ccccc2Cl)cc1OC[C@@H](O)C[N@H+]1CCCN(C)CC1 ZINC000020782532 524073587 /nfs/dbraw/zinc/07/35/87/524073587.db2.gz HCWWFYHNUJPPNG-NRFANRHFSA-N 2 2 448.007 3.016 50 0 IGAALP O=C(CC[C@H]1CCC[N@H+](Cc2cccc3nccnc23)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012387254 526569519 /nfs/dbraw/zinc/56/95/19/526569519.db2.gz TUWBFEHIEOXSRD-OAQYLSRUSA-N 2 2 444.583 3.366 50 0 IGAALP O=C(CC[C@H]1CCC[N@@H+](Cc2cccc3nccnc23)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012387254 526569527 /nfs/dbraw/zinc/56/95/27/526569527.db2.gz TUWBFEHIEOXSRD-OAQYLSRUSA-N 2 2 444.583 3.366 50 0 IGAALP CC[NH+]1CCN(C(=O)c2ccc(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)cc2)CC1 ZINC000034684571 555820119 /nfs/dbraw/zinc/82/01/19/555820119.db2.gz JWPFTSSUVKJLRY-UHFFFAOYSA-N 2 2 426.992 3.440 50 0 IGAALP O=C(C1CC[NH+](CC2CCCCC2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000005649695 556061726 /nfs/dbraw/zinc/06/17/26/556061726.db2.gz WYFUTIOZEFQSMD-UHFFFAOYSA-N 2 2 427.589 3.352 50 0 IGAALP COc1cc(C[N@H+](C)Cc2nc(C)c[nH]2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000011819694 556361453 /nfs/dbraw/zinc/36/14/53/556361453.db2.gz MEFYWGBHMKJJMI-NRFANRHFSA-N 2 2 430.593 3.365 50 0 IGAALP COc1cc(C[N@@H+](C)Cc2nc(C)c[nH]2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000011819694 556361458 /nfs/dbraw/zinc/36/14/58/556361458.db2.gz MEFYWGBHMKJJMI-NRFANRHFSA-N 2 2 430.593 3.365 50 0 IGAALP CCn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCCC1)C2 ZINC000014538859 556424666 /nfs/dbraw/zinc/42/46/66/556424666.db2.gz JKXPYLRRIKJIJM-JOCHJYFZSA-N 2 2 449.643 3.250 50 0 IGAALP Cc1[nH+]ccn1-c1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)[nH+]cn1 ZINC000072434256 556972428 /nfs/dbraw/zinc/97/24/28/556972428.db2.gz KPSJNBDMPCPVEY-UHFFFAOYSA-N 2 2 431.422 3.344 50 0 IGAALP COCCC1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)CC1 ZINC000082126957 557058920 /nfs/dbraw/zinc/05/89/20/557058920.db2.gz CLPIBQDTRJRLAR-HSZRJFAPSA-N 2 2 428.621 3.033 50 0 IGAALP COCCC1CCN(C(=O)[C@@H]2CCC[N@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)CC1 ZINC000082126957 557058924 /nfs/dbraw/zinc/05/89/24/557058924.db2.gz CLPIBQDTRJRLAR-HSZRJFAPSA-N 2 2 428.621 3.033 50 0 IGAALP O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2cccs2)CC1 ZINC000023805541 557117336 /nfs/dbraw/zinc/11/73/36/557117336.db2.gz OWWXFOMRVNXYKT-HXUWFJFHSA-N 2 2 427.570 3.001 50 0 IGAALP O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2cccs2)CC1 ZINC000023805541 557117340 /nfs/dbraw/zinc/11/73/40/557117340.db2.gz OWWXFOMRVNXYKT-HXUWFJFHSA-N 2 2 427.570 3.001 50 0 IGAALP OCC[NH2+]CCC[NH2+]Cc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1 ZINC000261492225 568734809 /nfs/dbraw/zinc/73/48/09/568734809.db2.gz WDYLBKRTEQQQPN-UHFFFAOYSA-N 2 2 434.371 3.362 50 0 IGAALP CCc1cc(N2CCCC2)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)[nH+]1 ZINC000006802120 568995408 /nfs/dbraw/zinc/99/54/08/568995408.db2.gz CMVOTRGDBJEVHC-UHFFFAOYSA-N 2 2 425.602 3.319 50 0 IGAALP CCCCOC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccc(F)cc2)CC1 ZINC000036340801 569078547 /nfs/dbraw/zinc/07/85/47/569078547.db2.gz OWBFJFOBLMTMJF-QFIPXVFZSA-N 2 2 444.595 3.377 50 0 IGAALP CCCCOC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(C)cc2)CC1 ZINC000036340519 569079012 /nfs/dbraw/zinc/07/90/12/569079012.db2.gz NVAZIPZQHQOTGF-HSZRJFAPSA-N 2 2 426.605 3.292 50 0 IGAALP CC[NH+]1CCN(c2nc3sc4c(c3c(=O)n2-c2cccc(Cl)c2)CC[N@@H+](C)C4)CC1 ZINC000002404373 132253981 /nfs/dbraw/zinc/25/39/81/132253981.db2.gz XGPPWPAJWFYEOT-UHFFFAOYSA-N 2 2 444.004 3.230 50 0 IGAALP CC[NH+]1CCN(c2nc3sc4c(c3c(=O)n2-c2cccc(Cl)c2)CC[N@H+](C)C4)CC1 ZINC000002404373 132253982 /nfs/dbraw/zinc/25/39/82/132253982.db2.gz XGPPWPAJWFYEOT-UHFFFAOYSA-N 2 2 444.004 3.230 50 0 IGAALP CC[NH+]1CCN(c2ccc(NC(=O)CN3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)CC1 ZINC000022790734 521698215 /nfs/dbraw/zinc/69/82/15/521698215.db2.gz VWNDEEWNFLCSPL-RMKNXTFCSA-N 2 2 447.627 3.098 50 0 IGAALP CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000020682754 523168693 /nfs/dbraw/zinc/16/86/93/523168693.db2.gz NRDQZTCWQCIOSU-GGAORHGYSA-N 2 2 437.588 3.174 50 0 IGAALP CC[C@@H]1CCCC[N@H+]1CCCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1 ZINC000020682754 523168704 /nfs/dbraw/zinc/16/87/04/523168704.db2.gz NRDQZTCWQCIOSU-GGAORHGYSA-N 2 2 437.588 3.174 50 0 IGAALP CC[NH+]1CCN(C(=O)c2cccc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)c2)CC1 ZINC000034668635 555792324 /nfs/dbraw/zinc/79/23/24/555792324.db2.gz AFYLDOFBBPFNGL-UHFFFAOYSA-N 2 2 426.992 3.440 50 0 IGAALP C[N@H+](CC(=O)N1CC[NH+](Cc2ccccc2)CC1)Cc1cc(Cl)c2c(c1)OCCCO2 ZINC000023804953 557116764 /nfs/dbraw/zinc/11/67/64/557116764.db2.gz NSFVRPBUYVWFBX-UHFFFAOYSA-N 2 2 443.975 3.278 50 0 IGAALP C[N@@H+](CC(=O)N1CC[NH+](Cc2ccccc2)CC1)Cc1cc(Cl)c2c(c1)OCCCO2 ZINC000023804953 557116766 /nfs/dbraw/zinc/11/67/66/557116766.db2.gz NSFVRPBUYVWFBX-UHFFFAOYSA-N 2 2 443.975 3.278 50 0 IGAALP CCCCOC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(F)c2)CC1 ZINC000036340194 569078648 /nfs/dbraw/zinc/07/86/48/569078648.db2.gz JAJYXMARDWWJPF-JOCHJYFZSA-N 2 2 430.568 3.123 50 0 IGAALP CCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@@H](C[NH+]4CCCC4)C3)C2)nc[nH+]1 ZINC000169783696 569104255 /nfs/dbraw/zinc/10/42/55/569104255.db2.gz IFKLEHNDHLMXJJ-RTWAWAEBSA-N 2 2 428.625 3.239 50 0 IGAALP CCNc1cc(N2CCC[C@H](CCC(=O)N3CCC[C@@H](C[NH+]4CCCC4)C3)C2)[nH+]cn1 ZINC000169783696 569104256 /nfs/dbraw/zinc/10/42/56/569104256.db2.gz IFKLEHNDHLMXJJ-RTWAWAEBSA-N 2 2 428.625 3.239 50 0 IGAALP CC[NH+](CC)CC[C@H](CO)NC(=O)c1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000328592178 569317222 /nfs/dbraw/zinc/31/72/22/569317222.db2.gz IMJKKKFFUXCIKW-LJQANCHMSA-N 2 2 426.586 3.449 50 0 IGAALP C[NH+](C)[C@@H]1CC[N@H+](Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)NCCc1c[nH+]c[nH]1 ZINC000012246458 522052525 /nfs/dbraw/zinc/05/25/25/522052525.db2.gz JKVHQLUMXXWAEB-UKILVPOCSA-N 3 2 433.600 3.454 50 0 IGAALP C[NH+](C)[C@@H]1CC[N@@H+](Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)NCCc1c[nH+]c[nH]1 ZINC000012246458 522052542 /nfs/dbraw/zinc/05/25/42/522052542.db2.gz JKVHQLUMXXWAEB-UKILVPOCSA-N 3 2 433.600 3.454 50 0 IGAALP C[NH+](C)[C@@H]1CC[N@H+](Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)NCCc1c[nH]c[nH+]1 ZINC000012246458 522052551 /nfs/dbraw/zinc/05/25/51/522052551.db2.gz JKVHQLUMXXWAEB-UKILVPOCSA-N 3 2 433.600 3.454 50 0 IGAALP C[NH+](C)[C@@H]1CC[N@@H+](Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)NCCc1c[nH]c[nH+]1 ZINC000012246458 522052556 /nfs/dbraw/zinc/05/25/56/522052556.db2.gz JKVHQLUMXXWAEB-UKILVPOCSA-N 3 2 433.600 3.454 50 0 IGAALP COc1ccc(C[NH2+]Cc2nc(C)cc(C)n2)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012478660 524073767 /nfs/dbraw/zinc/07/37/67/524073767.db2.gz YYVXSVWITKQNOZ-QFIPXVFZSA-N 2 2 442.604 3.398 50 0 IGAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc2ccccc2c1)N1CCC[NH+](C2CCCC2)CC1 ZINC000012703666 527100739 /nfs/dbraw/zinc/10/07/39/527100739.db2.gz NTJMQJCAFFHJPE-RUZDIDTESA-N 2 2 448.611 3.007 50 0 IGAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc2ccccc2c1)N1CCC[NH+](C2CCCC2)CC1 ZINC000012703666 527100743 /nfs/dbraw/zinc/10/07/43/527100743.db2.gz NTJMQJCAFFHJPE-RUZDIDTESA-N 2 2 448.611 3.007 50 0 IGAALP O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1ccc2ccccc2c1)N1CCC[N@@H+](C2CCCC2)CC1 ZINC000012703666 527100748 /nfs/dbraw/zinc/10/07/48/527100748.db2.gz NTJMQJCAFFHJPE-RUZDIDTESA-N 2 2 448.611 3.007 50 0 IGAALP O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1ccc2ccccc2c1)N1CCC[N@H+](C2CCCC2)CC1 ZINC000012703666 527100754 /nfs/dbraw/zinc/10/07/54/527100754.db2.gz NTJMQJCAFFHJPE-RUZDIDTESA-N 2 2 448.611 3.007 50 0 IGAALP O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@H]([NH2+]CCCn1cc[nH+]c1)CC3 ZINC000015068915 556494570 /nfs/dbraw/zinc/49/45/70/556494570.db2.gz JFBPXXBCWPESAD-GOSISDBHSA-N 2 2 437.544 3.379 50 0 IGAALP COc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccccc1Cl ZINC000022942552 557053950 /nfs/dbraw/zinc/05/39/50/557053950.db2.gz GBIYEUULEBBJHE-UHFFFAOYSA-N 2 2 443.769 3.362 50 0 IGAALP Cc1ccc(CCNC(=O)[C@H]2CCC[N@@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)s1 ZINC000091746463 557142826 /nfs/dbraw/zinc/14/28/26/557142826.db2.gz RWRFBFINURODJQ-NRFANRHFSA-N 2 2 426.630 3.487 50 0 IGAALP Cc1ccc(CCNC(=O)[C@H]2CCC[N@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)s1 ZINC000091746463 557142829 /nfs/dbraw/zinc/14/28/29/557142829.db2.gz RWRFBFINURODJQ-NRFANRHFSA-N 2 2 426.630 3.487 50 0 IGAALP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(F)cc3)C2)CC1 ZINC000248156310 568634133 /nfs/dbraw/zinc/63/41/33/568634133.db2.gz VTVFSLGSHRFIAC-LJQANCHMSA-N 2 2 435.547 3.151 50 0 IGAALP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(F)cc3)C2)CC1 ZINC000248156310 568634137 /nfs/dbraw/zinc/63/41/37/568634137.db2.gz VTVFSLGSHRFIAC-LJQANCHMSA-N 2 2 435.547 3.151 50 0 IGAALP CCCCOC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2C)CC1 ZINC000036340139 569078746 /nfs/dbraw/zinc/07/87/46/569078746.db2.gz QPEAUDILRHFJQI-QHCPKHFHSA-N 2 2 426.605 3.292 50 0 IGAALP O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000065245367 569121715 /nfs/dbraw/zinc/12/17/15/569121715.db2.gz GXJPCBLXRPHJMO-LEWJYISDSA-N 2 2 440.636 3.382 50 0 IGAALP O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000065245367 569121717 /nfs/dbraw/zinc/12/17/17/569121717.db2.gz GXJPCBLXRPHJMO-LEWJYISDSA-N 2 2 440.636 3.382 50 0 IGAALP O=C(Nc1ccc2c(ccn2CC[NH+]2CCOCC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000089834949 569165282 /nfs/dbraw/zinc/16/52/82/569165282.db2.gz JDDDHHGTTSHGAN-UHFFFAOYSA-N 2 2 447.583 3.323 50 0 IGAALP CC[NH+](CC)CC[C@@H](CO)NC(=O)c1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000328592177 569317194 /nfs/dbraw/zinc/31/71/94/569317194.db2.gz IMJKKKFFUXCIKW-IBGZPJMESA-N 2 2 426.586 3.449 50 0 IGAALP COc1cc(C[N@H+](C)Cc2nnc(C)o2)ccc1OC[C@@H](O)C[NH+](C)C1CCCCC1 ZINC000012092816 522354739 /nfs/dbraw/zinc/35/47/39/522354739.db2.gz PCDASUHQETUXRR-FQEVSTJZSA-N 2 2 432.565 3.023 50 0 IGAALP COc1cc(C[N@@H+](C)Cc2nnc(C)o2)ccc1OC[C@@H](O)C[NH+](C)C1CCCCC1 ZINC000012092816 522354747 /nfs/dbraw/zinc/35/47/47/522354747.db2.gz PCDASUHQETUXRR-FQEVSTJZSA-N 2 2 432.565 3.023 50 0 IGAALP COc1cc(C[NH+](C)Cc2nnc(C)o2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012092816 522354755 /nfs/dbraw/zinc/35/47/55/522354755.db2.gz PCDASUHQETUXRR-FQEVSTJZSA-N 2 2 432.565 3.023 50 0 IGAALP COc1cc(C[NH+](C)Cc2nnc(C)o2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012092816 522354763 /nfs/dbraw/zinc/35/47/63/522354763.db2.gz PCDASUHQETUXRR-FQEVSTJZSA-N 2 2 432.565 3.023 50 0 IGAALP COc1ccc(C[NH+]2CCC([NH+]3CCC(C(=O)N4CCCC4)CC3)CC2)c(OC)c1C ZINC000043040512 556660718 /nfs/dbraw/zinc/66/07/18/556660718.db2.gz SJYAFGHDROKPEX-UHFFFAOYSA-N 2 2 429.605 3.311 50 0 IGAALP C[N@H+](Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn21)Cc1cccnc1 ZINC000055054631 556733032 /nfs/dbraw/zinc/73/30/32/556733032.db2.gz PWPQJDZEAXSSHA-UHFFFAOYSA-N 2 2 446.599 3.452 50 0 IGAALP C[N@@H+](Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn21)Cc1cccnc1 ZINC000055054631 556733035 /nfs/dbraw/zinc/73/30/35/556733035.db2.gz PWPQJDZEAXSSHA-UHFFFAOYSA-N 2 2 446.599 3.452 50 0 IGAALP O=C(NCc1cccnc1)C1CC[NH+](C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)CC1 ZINC000055228650 556738286 /nfs/dbraw/zinc/73/82/86/556738286.db2.gz DVENHASAJXCKAH-UHFFFAOYSA-N 2 2 434.584 3.009 50 0 IGAALP COc1cc(C[NH+]2CCN(C3CC[NH+](Cc4ccccc4)CC3)CC2)cc(OC)c1O ZINC000019789428 556914571 /nfs/dbraw/zinc/91/45/71/556914571.db2.gz NZEWUNJULMLFBU-UHFFFAOYSA-N 2 2 425.573 3.192 50 0 IGAALP COc1cc(CN2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)cc(OC)c1O ZINC000019789428 556914573 /nfs/dbraw/zinc/91/45/73/556914573.db2.gz NZEWUNJULMLFBU-UHFFFAOYSA-N 2 2 425.573 3.192 50 0 IGAALP CCOc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccc(F)cc1 ZINC000023471918 557093556 /nfs/dbraw/zinc/09/35/56/557093556.db2.gz ABWJNTRZLXRXQZ-UHFFFAOYSA-N 2 2 441.341 3.237 50 0 IGAALP CCNc1cc(N2CCC[C@@H](CCC(=O)N3CC[NH+](C4CCCCC4)CC3)C2)nc[nH+]1 ZINC000065245059 569121542 /nfs/dbraw/zinc/12/15/42/569121542.db2.gz CQIWHCRSKMWXPI-FQEVSTJZSA-N 2 2 428.625 3.382 50 0 IGAALP CCNc1cc(N2CCC[C@@H](CCC(=O)N3CC[NH+](C4CCCCC4)CC3)C2)[nH+]cn1 ZINC000065245059 569121544 /nfs/dbraw/zinc/12/15/44/569121544.db2.gz CQIWHCRSKMWXPI-FQEVSTJZSA-N 2 2 428.625 3.382 50 0 IGAALP CCNc1cc(N2CCC(CCC(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)nc[nH+]1 ZINC000065274043 569128248 /nfs/dbraw/zinc/12/82/48/569128248.db2.gz ILCZOQHVDJSQQR-UHFFFAOYSA-N 2 2 428.625 3.382 50 0 IGAALP CCNc1cc(N2CCC(CCC(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)[nH+]cn1 ZINC000065274043 569128249 /nfs/dbraw/zinc/12/82/49/569128249.db2.gz ILCZOQHVDJSQQR-UHFFFAOYSA-N 2 2 428.625 3.382 50 0 IGAALP C[NH+]1CCC(N2CC[N@H+](Cc3cnc(-c4cccc5ccccc54)nc3)C[C@@H]2CCO)CC1 ZINC000020560524 523771594 /nfs/dbraw/zinc/77/15/94/523771594.db2.gz JKZOAGYQXHGKNK-DEOSSOPVSA-N 2 2 445.611 3.260 50 0 IGAALP C[NH+]1CCC(N2CC[N@@H+](Cc3cnc(-c4cccc5ccccc54)nc3)C[C@@H]2CCO)CC1 ZINC000020560524 523771600 /nfs/dbraw/zinc/77/16/00/523771600.db2.gz JKZOAGYQXHGKNK-DEOSSOPVSA-N 2 2 445.611 3.260 50 0 IGAALP C[NH+]1CCC([N@@H+]2CCN(Cc3cnc(-c4cccc5ccccc54)nc3)C[C@@H]2CCO)CC1 ZINC000020560524 523771607 /nfs/dbraw/zinc/77/16/07/523771607.db2.gz JKZOAGYQXHGKNK-DEOSSOPVSA-N 2 2 445.611 3.260 50 0 IGAALP C[NH+]1CCC([N@H+]2CCN(Cc3cnc(-c4cccc5ccccc54)nc3)C[C@@H]2CCO)CC1 ZINC000020560524 523771612 /nfs/dbraw/zinc/77/16/12/523771612.db2.gz JKZOAGYQXHGKNK-DEOSSOPVSA-N 2 2 445.611 3.260 50 0 IGAALP Cc1cc(C)cc(NC(=O)C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC2)c1 ZINC000022735893 524419519 /nfs/dbraw/zinc/41/95/19/524419519.db2.gz HZGSLJCVMWLHQV-UHFFFAOYSA-N 2 2 448.611 3.298 50 0 IGAALP O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccc2ccccc2c1)N1CCC[NH+](C2CCCC2)CC1 ZINC000012703661 527151678 /nfs/dbraw/zinc/15/16/78/527151678.db2.gz NTJMQJCAFFHJPE-VWLOTQADSA-N 2 2 448.611 3.007 50 0 IGAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc2ccccc2c1)N1CCC[NH+](C2CCCC2)CC1 ZINC000012703661 527151685 /nfs/dbraw/zinc/15/16/85/527151685.db2.gz NTJMQJCAFFHJPE-VWLOTQADSA-N 2 2 448.611 3.007 50 0 IGAALP O=C(C[C@H]1C(=O)NCC[NH+]1Cc1ccc2ccccc2c1)N1CCC[N@@H+](C2CCCC2)CC1 ZINC000012703661 527151690 /nfs/dbraw/zinc/15/16/90/527151690.db2.gz NTJMQJCAFFHJPE-VWLOTQADSA-N 2 2 448.611 3.007 50 0 IGAALP O=C(C[C@H]1C(=O)NCC[NH+]1Cc1ccc2ccccc2c1)N1CCC[N@H+](C2CCCC2)CC1 ZINC000012703661 527151698 /nfs/dbraw/zinc/15/16/98/527151698.db2.gz NTJMQJCAFFHJPE-VWLOTQADSA-N 2 2 448.611 3.007 50 0 IGAALP O=C1C[C@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000016225592 556592365 /nfs/dbraw/zinc/59/23/65/556592365.db2.gz LKWFPIJVILFXEG-FQEVSTJZSA-N 2 2 442.357 3.335 50 0 IGAALP O=C(C=Cc1c[nH]c[nH+]1)N(C[C@@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000011935871 556676024 /nfs/dbraw/zinc/67/60/24/556676024.db2.gz RQGPVUASTCRZHM-NJFIGMEYSA-N 2 2 434.584 3.310 50 0 IGAALP O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000033071031 556851188 /nfs/dbraw/zinc/85/11/88/556851188.db2.gz XGLJAMJRBVHDGO-UHFFFAOYSA-N 2 2 446.599 3.108 50 0 IGAALP CC(C)[NH+]1CCC(N2CC[N@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@@H]2CCO)CC1 ZINC000022919748 557046667 /nfs/dbraw/zinc/04/66/67/557046667.db2.gz FKCXPGHXYBVJSZ-QFIPXVFZSA-N 2 2 446.039 3.267 50 0 IGAALP CC(C)[NH+]1CCC(N2CC[N@@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@@H]2CCO)CC1 ZINC000022919748 557046670 /nfs/dbraw/zinc/04/66/70/557046670.db2.gz FKCXPGHXYBVJSZ-QFIPXVFZSA-N 2 2 446.039 3.267 50 0 IGAALP CC(C)[NH+]1CCC([N@@H+]2CCN(Cc3cnn(-c4ccccc4Cl)c3)C[C@@H]2CCO)CC1 ZINC000022919748 557046673 /nfs/dbraw/zinc/04/66/73/557046673.db2.gz FKCXPGHXYBVJSZ-QFIPXVFZSA-N 2 2 446.039 3.267 50 0 IGAALP CC(C)[NH+]1CCC([N@H+]2CCN(Cc3cnn(-c4ccccc4Cl)c3)C[C@@H]2CCO)CC1 ZINC000022919748 557046675 /nfs/dbraw/zinc/04/66/75/557046675.db2.gz FKCXPGHXYBVJSZ-QFIPXVFZSA-N 2 2 446.039 3.267 50 0 IGAALP O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000101412515 557284317 /nfs/dbraw/zinc/28/43/17/557284317.db2.gz XCCJCKMXZCBKIW-UHFFFAOYSA-N 2 2 445.563 3.222 50 0 IGAALP O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000101412515 557284320 /nfs/dbraw/zinc/28/43/20/557284320.db2.gz XCCJCKMXZCBKIW-UHFFFAOYSA-N 2 2 445.563 3.222 50 0 IGAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N[C@@H]2CC[C@@H]3C[N@H+](Cc4ccccc4)C[C@H]23)cc1 ZINC000225513130 557733078 /nfs/dbraw/zinc/73/30/78/557733078.db2.gz COESLXCYTFKJHU-DMTNHVFBSA-N 2 2 448.611 3.071 50 0 IGAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N[C@@H]2CC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@H]23)cc1 ZINC000225513130 557733080 /nfs/dbraw/zinc/73/30/80/557733080.db2.gz COESLXCYTFKJHU-DMTNHVFBSA-N 2 2 448.611 3.071 50 0 IGAALP Cn1c(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC2)nc2ccccc21 ZINC000247720813 568631887 /nfs/dbraw/zinc/63/18/87/568631887.db2.gz AOXIEEKQYUHHDR-UHFFFAOYSA-N 2 2 431.584 3.130 50 0 IGAALP CC[NH+](CC)CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036256338 568985079 /nfs/dbraw/zinc/98/50/79/568985079.db2.gz JOGNBZCDQCDECN-QFIPXVFZSA-N 2 2 449.039 3.115 50 0 IGAALP CC[NH+]1CCN(CCNC(=O)c2ccc(-c3ccc(N4CCCCCC4)[nH+]c3)cc2)CC1 ZINC000065178272 569114369 /nfs/dbraw/zinc/11/43/69/569114369.db2.gz SKRAMRGNVPSVDC-UHFFFAOYSA-N 2 2 435.616 3.496 50 0 IGAALP COc1cc(C[NH2+]C[C@H](O)Cn2c[nH+]c3cc(C)c(C)cc32)c(Br)cc1O ZINC000078823033 569319454 /nfs/dbraw/zinc/31/94/54/569319454.db2.gz LICCGSSTADIADZ-HNNXBMFYSA-N 2 2 434.334 3.281 50 0 IGAALP COc1ccc(C[NH2+]Cc2ccccc2Cl)cc1OC[C@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000020782536 524073254 /nfs/dbraw/zinc/07/32/54/524073254.db2.gz HCWWFYHNUJPPNG-OAQYLSRUSA-N 2 2 448.007 3.016 50 0 IGAALP COc1ccc(C[NH2+]Cc2ccccc2Cl)cc1OC[C@H](O)C[N@H+]1CCCN(C)CC1 ZINC000020782536 524073255 /nfs/dbraw/zinc/07/32/55/524073255.db2.gz HCWWFYHNUJPPNG-OAQYLSRUSA-N 2 2 448.007 3.016 50 0 IGAALP O=C(C[N@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000035404064 526723788 /nfs/dbraw/zinc/72/37/88/526723788.db2.gz FZIOQIRPOQPTAJ-UHFFFAOYSA-N 2 2 441.579 3.306 50 0 IGAALP O=C(C[N@@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000035404064 526723795 /nfs/dbraw/zinc/72/37/95/526723795.db2.gz FZIOQIRPOQPTAJ-UHFFFAOYSA-N 2 2 441.579 3.306 50 0 IGAALP CCOc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccccc1C ZINC000040720449 556646215 /nfs/dbraw/zinc/64/62/15/556646215.db2.gz CKWFUPKVYNDFSX-UHFFFAOYSA-N 2 2 437.378 3.407 50 0 IGAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)Cc3ccc(C)cc3)cc2OC)CC1 ZINC000019606686 556831401 /nfs/dbraw/zinc/83/14/01/556831401.db2.gz JKMCBIGVANZNDQ-DEOSSOPVSA-N 2 2 441.616 3.013 50 0 IGAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)Cc3ccc(C)cc3)cc2OC)CC1 ZINC000019606686 556831402 /nfs/dbraw/zinc/83/14/02/556831402.db2.gz JKMCBIGVANZNDQ-DEOSSOPVSA-N 2 2 441.616 3.013 50 0 IGAALP O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c(O)c1C[N@@H+]1CCc2ccccc2C1 ZINC000101372697 557278862 /nfs/dbraw/zinc/27/88/62/557278862.db2.gz TXZLAZSJWJRVOW-UHFFFAOYSA-N 2 2 431.536 3.226 50 0 IGAALP O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c(O)c1C[N@H+]1CCc2ccccc2C1 ZINC000101372697 557278865 /nfs/dbraw/zinc/27/88/65/557278865.db2.gz TXZLAZSJWJRVOW-UHFFFAOYSA-N 2 2 431.536 3.226 50 0 IGAALP CCOC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccc(Cl)cc2)CC1 ZINC000036340757 569078540 /nfs/dbraw/zinc/07/85/40/569078540.db2.gz KRFBZSOHIVYVPU-FQEVSTJZSA-N 2 2 432.996 3.111 50 0 IGAALP Cc1ccccc1Cc1c(C)[nH+]c(C)nc1N1CC[NH+](C[C@H](O)COCC(C)C)CC1 ZINC000036340118 569078714 /nfs/dbraw/zinc/07/87/14/569078714.db2.gz MCCBPEKKUHUFGU-QHCPKHFHSA-N 2 2 426.605 3.148 50 0 IGAALP COc1ccc([C@H]2CCC[N@@H+]2CC(=O)N2CC[NH+](Cc3cccs3)CC2)c(OC)c1 ZINC000007741468 569200318 /nfs/dbraw/zinc/20/03/18/569200318.db2.gz NNRWPNFCOAPXAO-OAQYLSRUSA-N 2 2 429.586 3.247 50 0 IGAALP COc1ccc([C@H]2CCC[N@H+]2CC(=O)N2CC[NH+](Cc3cccs3)CC2)c(OC)c1 ZINC000007741468 569200320 /nfs/dbraw/zinc/20/03/20/569200320.db2.gz NNRWPNFCOAPXAO-OAQYLSRUSA-N 2 2 429.586 3.247 50 0 IGAALP CCOc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874770 520713926 /nfs/dbraw/zinc/71/39/26/520713926.db2.gz KCIQSBGFZPPRMX-UHFFFAOYSA-N 2 2 437.378 3.407 50 0 IGAALP COc1ccc(C[N@H+](C)Cc2ccon2)cc1OC[C@H](O)C[NH+](C)Cc1ccccc1 ZINC000014981347 556470858 /nfs/dbraw/zinc/47/08/58/556470858.db2.gz ACZAKFCSSSVARA-JOCHJYFZSA-N 2 2 425.529 3.187 50 0 IGAALP COc1ccc(C[N@@H+](C)Cc2ccon2)cc1OC[C@H](O)C[NH+](C)Cc1ccccc1 ZINC000014981347 556470860 /nfs/dbraw/zinc/47/08/60/556470860.db2.gz ACZAKFCSSSVARA-JOCHJYFZSA-N 2 2 425.529 3.187 50 0 IGAALP COc1ccc(C[NH+](C)Cc2ccon2)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000014981347 556470863 /nfs/dbraw/zinc/47/08/63/556470863.db2.gz ACZAKFCSSSVARA-JOCHJYFZSA-N 2 2 425.529 3.187 50 0 IGAALP COc1ccc(C[NH+](C)Cc2ccon2)cc1OC[C@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000014981347 556470866 /nfs/dbraw/zinc/47/08/66/556470866.db2.gz ACZAKFCSSSVARA-JOCHJYFZSA-N 2 2 425.529 3.187 50 0 IGAALP O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015856094 556557511 /nfs/dbraw/zinc/55/75/11/556557511.db2.gz OWDBMNUBOQKUNX-UHFFFAOYSA-N 2 2 439.531 3.111 50 0 IGAALP O=C(Nc1ccc(Br)cn1)[C@@H]1CCC[N@H+](Cc2ccc(-n3cc[nH+]c3)nc2)C1 ZINC000072312059 556597296 /nfs/dbraw/zinc/59/72/96/556597296.db2.gz XMVCXQDFORKIOO-MRXNPFEDSA-N 2 2 441.333 3.276 50 0 IGAALP O=C(Nc1ccc(Br)cn1)[C@@H]1CCC[N@@H+](Cc2ccc(-n3cc[nH+]c3)nc2)C1 ZINC000072312059 556597297 /nfs/dbraw/zinc/59/72/97/556597297.db2.gz XMVCXQDFORKIOO-MRXNPFEDSA-N 2 2 441.333 3.276 50 0 IGAALP Fc1ccccc1N1CC[NH+]([C@H]2CCCN(C3CC[NH+](Cc4ccccn4)CC3)C2)CC1 ZINC000019789582 556914557 /nfs/dbraw/zinc/91/45/57/556914557.db2.gz VXXOSVXNNHSAGF-DEOSSOPVSA-N 2 2 437.607 3.472 50 0 IGAALP Fc1ccccc1N1CCN([C@H]2CCC[N@@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)CC1 ZINC000019789582 556914559 /nfs/dbraw/zinc/91/45/59/556914559.db2.gz VXXOSVXNNHSAGF-DEOSSOPVSA-N 2 2 437.607 3.472 50 0 IGAALP Fc1ccccc1N1CCN([C@H]2CCC[N@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)CC1 ZINC000019789582 556914560 /nfs/dbraw/zinc/91/45/60/556914560.db2.gz VXXOSVXNNHSAGF-DEOSSOPVSA-N 2 2 437.607 3.472 50 0 IGAALP Cc1ccccc1C[NH+]1CCN(C(=O)C[N@@H+](C)Cc2cnn(Cc3ccccc3)c2)CC1 ZINC000170596727 569141766 /nfs/dbraw/zinc/14/17/66/569141766.db2.gz LANJLWZGPFEKJT-UHFFFAOYSA-N 2 2 431.584 3.016 50 0 IGAALP Cc1ccccc1C[NH+]1CCN(C(=O)C[N@H+](C)Cc2cnn(Cc3ccccc3)c2)CC1 ZINC000170596727 569141768 /nfs/dbraw/zinc/14/17/68/569141768.db2.gz LANJLWZGPFEKJT-UHFFFAOYSA-N 2 2 431.584 3.016 50 0 IGAALP Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000079486994 569331193 /nfs/dbraw/zinc/33/11/93/569331193.db2.gz QHNZCWDACSYOPW-UHFFFAOYSA-N 2 2 430.980 3.052 50 0 IGAALP O=C1c2ccccc2[C@H]([NH+]2CCCC2)N1CCN1C(=O)c2ccccc2[C@@H]1[NH+]1CCCC1 ZINC000334163414 569402232 /nfs/dbraw/zinc/40/22/32/569402232.db2.gz RGSFWTOSLCMGQX-DNQXCXABSA-N 2 2 430.552 3.487 50 0 IGAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCC[NH+]4CCCCC4)CC3)cc(C)c2c1 ZINC000021704290 519735074 /nfs/dbraw/zinc/73/50/74/519735074.db2.gz YTXUSHAAMXRLBE-UHFFFAOYSA-N 2 2 437.588 3.320 50 0 IGAALP COc1cccc2c1OCC(C[NH+]1CCC([NH+]3CCC(C(=O)NC(C)C)CC3)CC1)=C2 ZINC000012440794 524233559 /nfs/dbraw/zinc/23/35/59/524233559.db2.gz USURSNFUOVXZJU-UHFFFAOYSA-N 2 2 427.589 3.172 50 0 IGAALP Cc1noc(C2CC[NH+](CC(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)CC2)n1 ZINC000065433570 526588912 /nfs/dbraw/zinc/58/89/12/526588912.db2.gz BSOQFXPFQSRZLP-FQEVSTJZSA-N 2 2 431.968 3.164 50 0 IGAALP COc1cccc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC2)c1OC ZINC000009849661 556313449 /nfs/dbraw/zinc/31/34/49/556313449.db2.gz FLCVRRSCGVIILN-UHFFFAOYSA-N 2 2 437.584 3.260 50 0 IGAALP CCN(C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1)C(=O)C[NH+](C)Cc1ccncc1 ZINC000015067226 556493412 /nfs/dbraw/zinc/49/34/12/556493412.db2.gz KWCFBJACHCJNDP-DEOSSOPVSA-N 2 2 438.616 3.325 50 0 IGAALP CCN(C[C@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1)C(=O)C[NH+](C)Cc1ccncc1 ZINC000015067226 556493413 /nfs/dbraw/zinc/49/34/13/556493413.db2.gz KWCFBJACHCJNDP-DEOSSOPVSA-N 2 2 438.616 3.325 50 0 IGAALP CCN(C[C@H]1CCC[NH+](CCc2cccc(OC)c2)C1)C(=O)C[N@H+](C)Cc1ccncc1 ZINC000015067226 556493415 /nfs/dbraw/zinc/49/34/15/556493415.db2.gz KWCFBJACHCJNDP-DEOSSOPVSA-N 2 2 438.616 3.325 50 0 IGAALP CCN(C[C@H]1CCC[NH+](CCc2cccc(OC)c2)C1)C(=O)C[N@@H+](C)Cc1ccncc1 ZINC000015067226 556493417 /nfs/dbraw/zinc/49/34/17/556493417.db2.gz KWCFBJACHCJNDP-DEOSSOPVSA-N 2 2 438.616 3.325 50 0 IGAALP COc1cc(C)c(S(=O)(=O)N[C@H](C[N@H+](C)C2CC[NH+](C)CC2)c2ccccc2)cc1C ZINC000058440061 556788686 /nfs/dbraw/zinc/78/86/86/556788686.db2.gz UPGKNICRPUAEAM-JOCHJYFZSA-N 2 2 445.629 3.358 50 0 IGAALP COc1cc(C)c(S(=O)(=O)N[C@H](C[N@@H+](C)C2CC[NH+](C)CC2)c2ccccc2)cc1C ZINC000058440061 556788688 /nfs/dbraw/zinc/78/86/88/556788688.db2.gz UPGKNICRPUAEAM-JOCHJYFZSA-N 2 2 445.629 3.358 50 0 IGAALP CC(C)c1nc(C[NH2+]Cc2c(C(=O)N3CCC[N@H+](C)CC3)nc3sccn23)cs1 ZINC000019741202 556882927 /nfs/dbraw/zinc/88/29/27/556882927.db2.gz VDALDHRSAWPRSF-UHFFFAOYSA-N 2 2 432.619 3.043 50 0 IGAALP CC(C)c1nc(C[NH2+]Cc2c(C(=O)N3CCC[N@@H+](C)CC3)nc3sccn23)cs1 ZINC000019741202 556882930 /nfs/dbraw/zinc/88/29/30/556882930.db2.gz VDALDHRSAWPRSF-UHFFFAOYSA-N 2 2 432.619 3.043 50 0 IGAALP Cc1cccc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)c1 ZINC000020100433 556980009 /nfs/dbraw/zinc/98/00/09/556980009.db2.gz LZXOKAXSPHZKEQ-UHFFFAOYSA-N 2 2 435.568 3.280 50 0 IGAALP CCOc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccccc1F ZINC000023471981 557093633 /nfs/dbraw/zinc/09/36/33/557093633.db2.gz LONJPJPAYUHHMC-UHFFFAOYSA-N 2 2 441.341 3.237 50 0 IGAALP COc1ccc(C[NH+]2CCN(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1F ZINC000023762268 557114844 /nfs/dbraw/zinc/11/48/44/557114844.db2.gz JQSPVYONVKAFOF-OAQYLSRUSA-N 2 2 444.551 3.482 50 0 IGAALP Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@@H](O)COCC(C)C)CC2)cc1 ZINC000036340484 569078901 /nfs/dbraw/zinc/07/89/01/569078901.db2.gz RDNSZACUJFXSSC-HSZRJFAPSA-N 2 2 426.605 3.148 50 0 IGAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)COCC(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000036340628 569078993 /nfs/dbraw/zinc/07/89/93/569078993.db2.gz GWBLEUMTRKETEL-QHCPKHFHSA-N 2 2 440.632 3.402 50 0 IGAALP