smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C(=O)NCCC[NH+](CC)CC)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000001792382 132246763 /nfs/dbraw/zinc/24/67/63/132246763.db2.gz XDMBGGPMFOSZSC-UHFFFAOYSA-N 2 2 445.583 2.374 50 0 IEAALP CCOC(=O)N1CC[NH+](Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCCCC3)c2)CC1 ZINC000020450288 520955259 /nfs/dbraw/zinc/95/52/59/520955259.db2.gz KDEODHANQIHNSX-FQEVSTJZSA-N 2 2 435.565 2.195 50 0 IEAALP COc1cccc(C[N@H+](C)Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCN(C)CC3)c2)c1 ZINC000022913104 525914043 /nfs/dbraw/zinc/91/40/43/525914043.db2.gz YPUFZWASGDXFNA-QFIPXVFZSA-N 2 2 443.588 2.323 50 0 IEAALP COc1cccc(C[N@@H+](C)Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCN(C)CC3)c2)c1 ZINC000022913104 525914059 /nfs/dbraw/zinc/91/40/59/525914059.db2.gz YPUFZWASGDXFNA-QFIPXVFZSA-N 2 2 443.588 2.323 50 0 IEAALP O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000012906080 526726419 /nfs/dbraw/zinc/72/64/19/526726419.db2.gz UWWNOBDTPVQALJ-UHFFFAOYSA-N 2 2 442.604 2.488 50 0 IEAALP O=C(C[NH+]1CCCCC1)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000022851448 526737905 /nfs/dbraw/zinc/73/79/05/526737905.db2.gz DIGNJXCWPVVFPX-OAQYLSRUSA-N 2 2 428.577 2.010 50 0 IEAALP O=C(C[NH+]1CCCCC1)N1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000022851448 526737910 /nfs/dbraw/zinc/73/79/10/526737910.db2.gz DIGNJXCWPVVFPX-OAQYLSRUSA-N 2 2 428.577 2.010 50 0 IEAALP CCCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677835 555796116 /nfs/dbraw/zinc/79/61/16/555796116.db2.gz APONMKSOXNTZCW-OAQYLSRUSA-N 2 2 447.624 2.044 50 0 IEAALP Cc1ccc(F)c(C[N@@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(N4CCOCC4)c3C2)c1 ZINC000034755435 555900129 /nfs/dbraw/zinc/90/01/29/555900129.db2.gz DEKKCLUHVHYUSS-UHFFFAOYSA-N 2 2 440.567 2.071 50 0 IEAALP Cc1ccc(F)c(C[N@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(N4CCOCC4)c3C2)c1 ZINC000034755435 555900130 /nfs/dbraw/zinc/90/01/30/555900130.db2.gz DEKKCLUHVHYUSS-UHFFFAOYSA-N 2 2 440.567 2.071 50 0 IEAALP O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000022935318 556432799 /nfs/dbraw/zinc/43/27/99/556432799.db2.gz FILBNSCWTFAOSK-DEOSSOPVSA-N 2 2 434.584 2.130 50 0 IEAALP O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000022935318 556432804 /nfs/dbraw/zinc/43/28/04/556432804.db2.gz FILBNSCWTFAOSK-DEOSSOPVSA-N 2 2 434.584 2.130 50 0 IEAALP COCCn1c2ccc(C)cc2cc(C[NH+]2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c1=O ZINC000019229554 556718008 /nfs/dbraw/zinc/71/80/08/556718008.db2.gz YQYURWVBAIXLHZ-UHFFFAOYSA-N 2 2 440.588 2.262 50 0 IEAALP Cc1cccc(C[NH+]2CCC([NH+]3CCC(C(=O)NCCN4CCCCC4=O)CC3)CC2)n1 ZINC000055053393 556732714 /nfs/dbraw/zinc/73/27/14/556732714.db2.gz VWSYSFULKORTTH-UHFFFAOYSA-N 2 2 441.620 2.195 50 0 IEAALP Cc1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048218 556744113 /nfs/dbraw/zinc/74/41/13/556744113.db2.gz VFFXOALLLNRVQH-UHFFFAOYSA-N 2 2 437.573 2.109 50 0 IEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)[nH+]1 ZINC000067612258 556844012 /nfs/dbraw/zinc/84/40/12/556844012.db2.gz WTMXAJIERHUHAJ-UHFFFAOYSA-N 2 2 431.491 2.169 50 0 IEAALP Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4ccccc4F)CC3)[nH+]c(C)n2)c1C ZINC000072140712 556899561 /nfs/dbraw/zinc/89/95/61/556899561.db2.gz DHYYEIIKNPHPGX-UHFFFAOYSA-N 2 2 430.509 2.238 50 0 IEAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)Cn4cnc5ccccc54)CC3)[nH+]c(C)n2)c1C ZINC000082230479 557061329 /nfs/dbraw/zinc/06/13/29/557061329.db2.gz XTWLZZPOHDOXLN-UHFFFAOYSA-N 2 2 430.516 2.286 50 0 IEAALP C[N@H+](CC(=O)N1CC[NH+](Cc2cccs2)CC1)Cc1ccccc1N1CCOCC1 ZINC000023763403 557115337 /nfs/dbraw/zinc/11/53/37/557115337.db2.gz FSWIRBZMDJPXQW-UHFFFAOYSA-N 2 2 428.602 2.361 50 0 IEAALP C[N@@H+](CC(=O)N1CC[NH+](Cc2cccs2)CC1)Cc1ccccc1N1CCOCC1 ZINC000023763403 557115340 /nfs/dbraw/zinc/11/53/40/557115340.db2.gz FSWIRBZMDJPXQW-UHFFFAOYSA-N 2 2 428.602 2.361 50 0 IEAALP COc1cc(C[N@@H+]2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)cc(OC)c1OC ZINC000095499211 557158048 /nfs/dbraw/zinc/15/80/48/557158048.db2.gz FXWUFKVPSPQGNO-NRFANRHFSA-N 2 2 435.609 2.454 50 0 IEAALP COc1cc(C[N@H+]2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)cc(OC)c1OC ZINC000095499211 557158050 /nfs/dbraw/zinc/15/80/50/557158050.db2.gz FXWUFKVPSPQGNO-NRFANRHFSA-N 2 2 435.609 2.454 50 0 IEAALP COc1cc(CN2CC[N@@H+](C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)cc(OC)c1OC ZINC000095499211 557158052 /nfs/dbraw/zinc/15/80/52/557158052.db2.gz FXWUFKVPSPQGNO-NRFANRHFSA-N 2 2 435.609 2.454 50 0 IEAALP COc1cc(CN2CC[N@H+](C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)cc(OC)c1OC ZINC000095499211 557158055 /nfs/dbraw/zinc/15/80/55/557158055.db2.gz FXWUFKVPSPQGNO-NRFANRHFSA-N 2 2 435.609 2.454 50 0 IEAALP CC[N@H+](Cc1ccncc1)Cc1ccc(OC)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000019537035 569321377 /nfs/dbraw/zinc/32/13/77/569321377.db2.gz LTCRPAZZWBASSP-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000019537035 569321378 /nfs/dbraw/zinc/32/13/78/569321378.db2.gz LTCRPAZZWBASSP-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@H+](Cc1ccncc1)Cc1ccc(OC)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000019537035 569321379 /nfs/dbraw/zinc/32/13/79/569321379.db2.gz LTCRPAZZWBASSP-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000019537035 569321380 /nfs/dbraw/zinc/32/13/80/569321380.db2.gz LTCRPAZZWBASSP-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@@H+](CC(=O)NCC1([NH+]2CCOCC2)CCCCC1)C[C@H]1COc2ccccc2O1 ZINC000031174151 569454337 /nfs/dbraw/zinc/45/43/37/569454337.db2.gz BEIWFNSHWQCLGM-FQEVSTJZSA-N 2 2 431.577 2.300 50 0 IEAALP CC[N@H+](CC(=O)NCC1([NH+]2CCOCC2)CCCCC1)C[C@H]1COc2ccccc2O1 ZINC000031174151 569454338 /nfs/dbraw/zinc/45/43/38/569454338.db2.gz BEIWFNSHWQCLGM-FQEVSTJZSA-N 2 2 431.577 2.300 50 0 IEAALP CCOC(=O)N1CC[NH+](Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCCCC3)c2)CC1 ZINC000020450290 520954912 /nfs/dbraw/zinc/95/49/12/520954912.db2.gz KDEODHANQIHNSX-HXUWFJFHSA-N 2 2 435.565 2.195 50 0 IEAALP COc1ccc(C[NH+]2CCN(C(C)=O)CC2)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000012706595 524031380 /nfs/dbraw/zinc/03/13/80/524031380.db2.gz KHCYNSSHGDKATH-HSZRJFAPSA-N 2 2 441.572 2.231 50 0 IEAALP COc1ccc(C[NH+]2CCN(C(C)=O)CC2)cc1OC[C@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000012706595 524031384 /nfs/dbraw/zinc/03/13/84/524031384.db2.gz KHCYNSSHGDKATH-HSZRJFAPSA-N 2 2 441.572 2.231 50 0 IEAALP O=C(c1ccco1)N1CC[NH+](Cc2ccccc2OC[C@H](O)C[NH+]2CCCCC2)CC1 ZINC000011878463 556370988 /nfs/dbraw/zinc/37/09/88/556370988.db2.gz KWTLQEMGHXGOBI-OAQYLSRUSA-N 2 2 427.545 2.463 50 0 IEAALP Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)[N@@H+](Cc3ccc(F)c(F)c3)C2)n1 ZINC000014953924 556461616 /nfs/dbraw/zinc/46/16/16/556461616.db2.gz CABCKAWEMQWHHL-APWZRJJASA-N 2 2 435.544 2.476 50 0 IEAALP Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)[N@H+](Cc3ccc(F)c(F)c3)C2)n1 ZINC000014953924 556461619 /nfs/dbraw/zinc/46/16/19/556461619.db2.gz CABCKAWEMQWHHL-APWZRJJASA-N 2 2 435.544 2.476 50 0 IEAALP C[NH+]1CCC([NH+]2CCC(Oc3cccc(C(=O)N[C@H]4CCCCNC4=O)c3)CC2)CC1 ZINC000019148914 556707094 /nfs/dbraw/zinc/70/70/94/556707094.db2.gz QGRAPEQSSQMKSN-QFIPXVFZSA-N 2 2 428.577 2.023 50 0 IEAALP Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)[nH+]c(C)n2)c1C ZINC000072140635 556899390 /nfs/dbraw/zinc/89/93/90/556899390.db2.gz BAHYJCZEYXFZFP-UHFFFAOYSA-N 2 2 426.546 2.240 50 0 IEAALP C[NH+](C)[C@H](CNC(=O)[C@@H]1CCC[C@H]1C(=O)NC[C@@H](c1ccco1)[NH+](C)C)c1ccco1 ZINC000252477054 568620269 /nfs/dbraw/zinc/62/02/69/568620269.db2.gz HIEQUCNLCFMRND-MKXGPGLRSA-N 2 2 430.549 2.427 50 0 IEAALP COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(N3CC[NH+](C)CC3)cc(C)[nH+]2)CC1 ZINC000064593958 568936208 /nfs/dbraw/zinc/93/62/08/568936208.db2.gz FVWDBWRASSHHOZ-UHFFFAOYSA-N 2 2 444.967 2.161 50 0 IEAALP O=C1C2=C(C(c3ccccc3)=[NH+]CCN2)[C@H](c2ccc(F)cc2)N1CC[NH+]1CCOCC1 ZINC000027061385 568940466 /nfs/dbraw/zinc/94/04/66/568940466.db2.gz PNBVAMVTDGOGIT-DEOSSOPVSA-N 2 2 434.515 2.388 50 0 IEAALP CC(C)[C@H](NC(=O)C[NH+]1CCN(c2[nH+]ccn2C)CC1)c1ccc2c(c1)OCCCO2 ZINC000089801728 569164993 /nfs/dbraw/zinc/16/49/93/569164993.db2.gz MEXULSRPIBCDQX-QFIPXVFZSA-N 2 2 427.549 2.217 50 0 IEAALP C[C@@H]1C[C@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[N@@H+]1Cc1ccccc1 ZINC000079100038 569325538 /nfs/dbraw/zinc/32/55/38/569325538.db2.gz QELNPCHHPKVLMX-KNQAVFIVSA-N 2 2 429.586 2.460 50 0 IEAALP C[C@@H]1C[C@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[N@H+]1Cc1ccccc1 ZINC000079100038 569325539 /nfs/dbraw/zinc/32/55/39/569325539.db2.gz QELNPCHHPKVLMX-KNQAVFIVSA-N 2 2 429.586 2.460 50 0 IEAALP C[C@@H]1C[C@@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[N@@H+]1Cc1ccccc1 ZINC000079100051 569325554 /nfs/dbraw/zinc/32/55/54/569325554.db2.gz QELNPCHHPKVLMX-DENIHFKCSA-N 2 2 429.586 2.460 50 0 IEAALP C[C@@H]1C[C@@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[N@H+]1Cc1ccccc1 ZINC000079100051 569325555 /nfs/dbraw/zinc/32/55/55/569325555.db2.gz QELNPCHHPKVLMX-DENIHFKCSA-N 2 2 429.586 2.460 50 0 IEAALP COc1cc2c(cc1OC)C[N@H+](Cc1c(O)c(=O)cc(C[NH+]3CCSCC3)n1C)CC2 ZINC000079194120 569328266 /nfs/dbraw/zinc/32/82/66/569328266.db2.gz KQFPBKJKKKAJMJ-UHFFFAOYSA-N 2 2 445.585 2.215 50 0 biogenic IEAALP COc1cc2c(cc1OC)C[N@@H+](Cc1c(O)c(=O)cc(C[NH+]3CCSCC3)n1C)CC2 ZINC000079194120 569328267 /nfs/dbraw/zinc/32/82/67/569328267.db2.gz KQFPBKJKKKAJMJ-UHFFFAOYSA-N 2 2 445.585 2.215 50 0 biogenic IEAALP COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(O)c(C[NH+]3CCSCC3)n1C)CC2 ZINC000096114063 569382676 /nfs/dbraw/zinc/38/26/76/569382676.db2.gz BCVFIMXKKGSZBX-UHFFFAOYSA-N 2 2 445.585 2.215 50 0 biogenic IEAALP COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(O)c(C[NH+]3CCSCC3)n1C)CC2 ZINC000096114063 569382678 /nfs/dbraw/zinc/38/26/78/569382678.db2.gz BCVFIMXKKGSZBX-UHFFFAOYSA-N 2 2 445.585 2.215 50 0 biogenic IEAALP CC[NH+]1CCN(c2nc3nnnn3c3sc4c(c32)CC[N@@H+](Cc2ccccc2)C4)CC1 ZINC000002326737 132252246 /nfs/dbraw/zinc/25/22/46/132252246.db2.gz FQROGSBWLOYEOU-UHFFFAOYSA-N 2 2 434.573 2.434 50 0 IEAALP CC[NH+]1CCN(c2nc3nnnn3c3sc4c(c32)CC[N@H+](Cc2ccccc2)C4)CC1 ZINC000002326737 132252249 /nfs/dbraw/zinc/25/22/49/132252249.db2.gz FQROGSBWLOYEOU-UHFFFAOYSA-N 2 2 434.573 2.434 50 0 IEAALP Cc1[nH+]ccc2[nH]c(=O)c(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000003061772 132261492 /nfs/dbraw/zinc/26/14/92/132261492.db2.gz KVDSZNNEGKMTMM-UHFFFAOYSA-N 2 2 425.920 2.437 50 0 IEAALP CC1CC[NH+](Cc2nnnn2CCCC(=O)N[C@@H](Cn2cc[nH+]c2)c2ccccc2)CC1 ZINC000012306663 521028069 /nfs/dbraw/zinc/02/80/69/521028069.db2.gz KKMKMUJYGZYRBW-NRFANRHFSA-N 2 2 436.564 2.439 50 0 IEAALP CCCn1ncc(C[N@@H+]2CC[C@@H](N3CC[NH+](CCc4ccccc4)CC3)[C@H](O)C2)c1C ZINC000022918986 521672340 /nfs/dbraw/zinc/67/23/40/521672340.db2.gz YALYYDLVJVCBBQ-JWQCQUIFSA-N 2 2 425.621 2.397 50 0 IEAALP CCCn1ncc(C[N@H+]2CC[C@@H](N3CC[NH+](CCc4ccccc4)CC3)[C@H](O)C2)c1C ZINC000022918986 521672344 /nfs/dbraw/zinc/67/23/44/521672344.db2.gz YALYYDLVJVCBBQ-JWQCQUIFSA-N 2 2 425.621 2.397 50 0 IEAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)Cc3nc(C)cs3)cc2OC)CC1 ZINC000020777574 521684349 /nfs/dbraw/zinc/68/43/49/521684349.db2.gz YZDTXHXHDJHZNQ-HXUWFJFHSA-N 2 2 448.633 2.469 50 0 IEAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3nc(C)cs3)cc2OC)CC1 ZINC000020777574 521684351 /nfs/dbraw/zinc/68/43/51/521684351.db2.gz YZDTXHXHDJHZNQ-HXUWFJFHSA-N 2 2 448.633 2.469 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCc3cccc(C)n3)cc2OC)CC1 ZINC000022914305 521685368 /nfs/dbraw/zinc/68/53/68/521685368.db2.gz FAMMVDSZCBWDDA-HSZRJFAPSA-N 2 2 442.604 2.108 50 0 IEAALP COc1cc(C[N@H+](C)CCOc2ccccc2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000012581911 522351026 /nfs/dbraw/zinc/35/10/26/522351026.db2.gz ANKAOUSYXGCHPK-NRFANRHFSA-N 2 2 430.545 2.278 50 0 IEAALP COc1cc(C[N@@H+](C)CCOc2ccccc2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000012581911 522351036 /nfs/dbraw/zinc/35/10/36/522351036.db2.gz ANKAOUSYXGCHPK-NRFANRHFSA-N 2 2 430.545 2.278 50 0 IEAALP C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000012591436 523931877 /nfs/dbraw/zinc/93/18/77/523931877.db2.gz MPKZRUWGUULZSE-QHCPKHFHSA-N 2 2 434.584 2.157 50 0 IEAALP C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000012591436 523931882 /nfs/dbraw/zinc/93/18/82/523931882.db2.gz MPKZRUWGUULZSE-QHCPKHFHSA-N 2 2 434.584 2.157 50 0 IEAALP O=c1cc(CN2CC[NH+](C3CCCCC3)CC2)nc(N2CC[NH+](Cc3ccco3)CC2)[nH]1 ZINC000035926855 527477654 /nfs/dbraw/zinc/47/76/54/527477654.db2.gz FZOKWKTUWDYICR-UHFFFAOYSA-N 2 2 440.592 2.135 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[NH+](C)CC2)[N@H+](Cc2ccc(F)cc2)C1 ZINC000012151357 556402417 /nfs/dbraw/zinc/40/24/17/556402417.db2.gz PYAUOFYZCCRALZ-UXHICEINSA-N 2 2 431.581 2.459 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[NH+](C)CC2)[N@@H+](Cc2ccc(F)cc2)C1 ZINC000012151357 556402422 /nfs/dbraw/zinc/40/24/22/556402422.db2.gz PYAUOFYZCCRALZ-UXHICEINSA-N 2 2 431.581 2.459 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[N@H+](C)CC2)[NH+](Cc2ccc(F)cc2)C1 ZINC000012151357 556402425 /nfs/dbraw/zinc/40/24/25/556402425.db2.gz PYAUOFYZCCRALZ-UXHICEINSA-N 2 2 431.581 2.459 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[N@@H+](C)CC2)[NH+](Cc2ccc(F)cc2)C1 ZINC000012151357 556402426 /nfs/dbraw/zinc/40/24/26/556402426.db2.gz PYAUOFYZCCRALZ-UXHICEINSA-N 2 2 431.581 2.459 50 0 IEAALP O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000022935314 556432887 /nfs/dbraw/zinc/43/28/87/556432887.db2.gz FILBNSCWTFAOSK-XMMPIXPASA-N 2 2 434.584 2.130 50 0 IEAALP O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000022935314 556432890 /nfs/dbraw/zinc/43/28/90/556432890.db2.gz FILBNSCWTFAOSK-XMMPIXPASA-N 2 2 434.584 2.130 50 0 IEAALP O=C(CC[C@@H]1CCCN(C(=O)C[NH+]2CCCCC2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000014967078 556465734 /nfs/dbraw/zinc/46/57/34/556465734.db2.gz WBVMCHXBTSPAPM-NRFANRHFSA-N 2 2 427.593 2.235 50 0 IEAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]C3Cc4ccccc4C3)CC2)cc1 ZINC000014995915 556478054 /nfs/dbraw/zinc/47/80/54/556478054.db2.gz XODHHKDGHICFDK-UHFFFAOYSA-N 2 2 448.611 2.474 50 0 IEAALP C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@@H](c3ccco3)[NH+]3CCCCC3)nc2)CC1 ZINC000015170596 556507619 /nfs/dbraw/zinc/50/76/19/556507619.db2.gz VWJJPICBYRNULB-IBGZPJMESA-N 2 2 433.578 2.250 50 0 IEAALP C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@H](c3ccco3)[NH+]3CCCCC3)nc2)CC1 ZINC000015170595 556507628 /nfs/dbraw/zinc/50/76/28/556507628.db2.gz VWJJPICBYRNULB-LJQANCHMSA-N 2 2 433.578 2.250 50 0 IEAALP CC(C)(C)[C@@H](CN1CCc2ccccc2C1)[NH2+]CC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000097164295 556994626 /nfs/dbraw/zinc/99/46/26/556994626.db2.gz FUTLPWPLQGPXBL-JOCHJYFZSA-N 2 2 430.637 2.276 50 0 IEAALP C[NH+]1CCN(c2cc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)[nH+]cn2)CC1 ZINC000082230658 557061907 /nfs/dbraw/zinc/06/19/07/557061907.db2.gz OHDFTNGUMGHRKE-UHFFFAOYSA-N 2 2 434.466 2.210 50 0 IEAALP CC[N@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019224504 569316588 /nfs/dbraw/zinc/31/65/88/569316588.db2.gz SIILEJXBKDUCJS-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019224504 569316589 /nfs/dbraw/zinc/31/65/89/569316589.db2.gz SIILEJXBKDUCJS-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019224504 569316591 /nfs/dbraw/zinc/31/65/91/569316591.db2.gz SIILEJXBKDUCJS-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019224504 569316593 /nfs/dbraw/zinc/31/65/93/569316593.db2.gz SIILEJXBKDUCJS-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP Cc1cc(CN2CC[NH+](CC3(C[NH+]4CCN(Cc5cc(C)on5)CC4)CCC3)CC2)no1 ZINC000328595964 569317808 /nfs/dbraw/zinc/31/78/08/569317808.db2.gz LZEKJYJGFGTNCO-UHFFFAOYSA-N 2 2 442.608 2.385 50 0 IEAALP CC[NH+](CC)CCN1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)C1CCC1)CC2 ZINC000096210939 569386607 /nfs/dbraw/zinc/38/66/07/569386607.db2.gz PTXBXKAWIPESHU-JOCHJYFZSA-N 2 2 426.605 2.490 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]Cc3cccc(OC)c3)cc2OC)CC1 ZINC000020776488 521687290 /nfs/dbraw/zinc/68/72/90/521687290.db2.gz HNRYTFFGTBLGRJ-QFIPXVFZSA-N 2 2 443.588 2.371 50 0 IEAALP COc1cc(S(=O)(=O)N2CCN(c3cc(-n4cc[nH+]c4C)nc[nH+]3)CC2)c(C)cc1C ZINC000035598102 522894362 /nfs/dbraw/zinc/89/43/62/522894362.db2.gz GHDHMHRJJXBCAR-UHFFFAOYSA-N 2 2 442.545 2.107 50 0 IEAALP COc1ccc(C[NH+]2CCN(C(C)=O)CC2)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000012706589 524030936 /nfs/dbraw/zinc/03/09/36/524030936.db2.gz KHCYNSSHGDKATH-QHCPKHFHSA-N 2 2 441.572 2.231 50 0 IEAALP COc1ccc(C[NH+]2CCN(C(C)=O)CC2)cc1OC[C@@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000012706589 524030939 /nfs/dbraw/zinc/03/09/39/524030939.db2.gz KHCYNSSHGDKATH-QHCPKHFHSA-N 2 2 441.572 2.231 50 0 IEAALP Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC[NH+](Cc3cccs3)CC2)cc1 ZINC000012710801 524460845 /nfs/dbraw/zinc/46/08/45/524460845.db2.gz HPWNJXBJWSLVBT-JOCHJYFZSA-N 2 2 440.613 2.482 50 0 IEAALP Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC[NH+](Cc3cccs3)CC2)cc1 ZINC000012710801 524460850 /nfs/dbraw/zinc/46/08/50/524460850.db2.gz HPWNJXBJWSLVBT-JOCHJYFZSA-N 2 2 440.613 2.482 50 0 IEAALP Cc1ccc(C[NH+]2CCNC(=O)[C@H]2CC(=O)N2CCC[N@H+](Cc3cccs3)CC2)cc1 ZINC000012710801 524460856 /nfs/dbraw/zinc/46/08/56/524460856.db2.gz HPWNJXBJWSLVBT-JOCHJYFZSA-N 2 2 440.613 2.482 50 0 IEAALP Cc1ccc(C[NH+]2CCNC(=O)[C@H]2CC(=O)N2CCC[N@@H+](Cc3cccs3)CC2)cc1 ZINC000012710801 524460864 /nfs/dbraw/zinc/46/08/64/524460864.db2.gz HPWNJXBJWSLVBT-JOCHJYFZSA-N 2 2 440.613 2.482 50 0 IEAALP COc1cccc(C[N@H+](C)Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCN(C)CC3)c2)c1 ZINC000022913108 525914494 /nfs/dbraw/zinc/91/44/94/525914494.db2.gz YPUFZWASGDXFNA-JOCHJYFZSA-N 2 2 443.588 2.323 50 0 IEAALP COc1cccc(C[N@@H+](C)Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCN(C)CC3)c2)c1 ZINC000022913108 525914499 /nfs/dbraw/zinc/91/44/99/525914499.db2.gz YPUFZWASGDXFNA-JOCHJYFZSA-N 2 2 443.588 2.323 50 0 IEAALP O=c1cc(C[NH+]2CCN(c3ccccc3)CC2)nc(N2CCC[N@H+](Cc3ccoc3)CC2)[nH]1 ZINC000035926817 527478123 /nfs/dbraw/zinc/47/81/23/527478123.db2.gz UPXHKBIXCKMWJM-UHFFFAOYSA-N 2 2 448.571 2.397 50 0 IEAALP O=c1cc(C[NH+]2CCN(c3ccccc3)CC2)nc(N2CCC[N@@H+](Cc3ccoc3)CC2)[nH]1 ZINC000035926817 527478125 /nfs/dbraw/zinc/47/81/25/527478125.db2.gz UPXHKBIXCKMWJM-UHFFFAOYSA-N 2 2 448.571 2.397 50 0 IEAALP O=C(c1ccco1)N1CC[NH+](Cc2ccccc2OC[C@@H](O)C[NH+]2CCCCC2)CC1 ZINC000011878464 556370947 /nfs/dbraw/zinc/37/09/47/556370947.db2.gz KWTLQEMGHXGOBI-NRFANRHFSA-N 2 2 427.545 2.463 50 0 IEAALP CCC(CC)C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000014995526 556477654 /nfs/dbraw/zinc/47/76/54/556477654.db2.gz FCKVDRGAXTWPJM-QFIPXVFZSA-N 2 2 444.620 2.356 50 0 IEAALP CCC(CC)C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000014995526 556477656 /nfs/dbraw/zinc/47/76/56/556477656.db2.gz FCKVDRGAXTWPJM-QFIPXVFZSA-N 2 2 444.620 2.356 50 0 IEAALP O=C(c1ccc(SCC[NH+]2CCOCC2)nc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033115238 556554656 /nfs/dbraw/zinc/55/46/56/556554656.db2.gz XUEPJZRLQAMFCU-UHFFFAOYSA-N 2 2 426.586 2.464 50 0 IEAALP COc1ccc(C[NH2+]Cc2cc(F)ccc2C)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019740140 556879890 /nfs/dbraw/zinc/87/98/90/556879890.db2.gz WAWAJYQBFKXUOI-JOCHJYFZSA-N 2 2 431.552 2.420 50 0 IEAALP COc1ccc(C[NH2+]Cc2cc(F)ccc2C)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019740140 556879894 /nfs/dbraw/zinc/87/98/94/556879894.db2.gz WAWAJYQBFKXUOI-JOCHJYFZSA-N 2 2 431.552 2.420 50 0 IEAALP Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)[nH+]c(C)n2)c1C ZINC000072441732 556973025 /nfs/dbraw/zinc/97/30/25/556973025.db2.gz IAYQHKQGWCMXLY-UHFFFAOYSA-N 2 2 448.499 2.377 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)Cc3ccncc3C)cc2OC)CC1 ZINC000023375398 557088852 /nfs/dbraw/zinc/08/88/52/557088852.db2.gz ZOMHTUKQFXNCRW-QHCPKHFHSA-N 2 2 442.604 2.408 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)Cc3ccncc3C)cc2OC)CC1 ZINC000023375398 557088855 /nfs/dbraw/zinc/08/88/55/557088855.db2.gz ZOMHTUKQFXNCRW-QHCPKHFHSA-N 2 2 442.604 2.408 50 0 IEAALP C[N@H+](CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000023805097 557375893 /nfs/dbraw/zinc/37/58/93/557375893.db2.gz KDOCDBQFSOMFFL-UHFFFAOYSA-N 2 2 438.572 2.426 50 0 IEAALP C[N@@H+](CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000023805097 557375895 /nfs/dbraw/zinc/37/58/95/557375895.db2.gz KDOCDBQFSOMFFL-UHFFFAOYSA-N 2 2 438.572 2.426 50 0 IEAALP CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCC[NH+](C2CCCC2)CC1 ZINC000012051966 557525643 /nfs/dbraw/zinc/52/56/43/557525643.db2.gz YJRBVDJQVGNVQK-JOCHJYFZSA-N 2 2 442.604 2.253 50 0 IEAALP CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCC[NH+](C2CCCC2)CC1 ZINC000012051966 557525647 /nfs/dbraw/zinc/52/56/47/557525647.db2.gz YJRBVDJQVGNVQK-JOCHJYFZSA-N 2 2 442.604 2.253 50 0 IEAALP CCOc1ccccc1C[NH+]1CCNC(=O)[C@H]1CC(=O)N1CCC[N@@H+](C2CCCC2)CC1 ZINC000012051966 557525650 /nfs/dbraw/zinc/52/56/50/557525650.db2.gz YJRBVDJQVGNVQK-JOCHJYFZSA-N 2 2 442.604 2.253 50 0 IEAALP CCOc1ccccc1C[NH+]1CCNC(=O)[C@H]1CC(=O)N1CCC[N@H+](C2CCCC2)CC1 ZINC000012051966 557525653 /nfs/dbraw/zinc/52/56/53/557525653.db2.gz YJRBVDJQVGNVQK-JOCHJYFZSA-N 2 2 442.604 2.253 50 0 IEAALP COc1ccc(C[NH2+]Cc2cc(F)ccc2F)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000023373583 568613773 /nfs/dbraw/zinc/61/37/73/568613773.db2.gz JJUODNKQMYFKSV-HXUWFJFHSA-N 2 2 435.515 2.250 50 0 IEAALP COc1ccc(C[NH2+]Cc2cc(F)ccc2F)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000023373583 568613777 /nfs/dbraw/zinc/61/37/77/568613777.db2.gz JJUODNKQMYFKSV-HXUWFJFHSA-N 2 2 435.515 2.250 50 0 IEAALP Cc1nc(C(=O)NCC[NH+]2CCC([NH+]3CCCCC3)CC2)c(C)n1C1CC[NH+](C)CC1 ZINC000065257285 569123395 /nfs/dbraw/zinc/12/33/95/569123395.db2.gz KFQNRFRXDHUEEB-UHFFFAOYSA-N 3 2 430.641 2.447 50 0 IEAALP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(C[NH2+]Cc2cc(C(C)C)no2)c1 ZINC000012702086 524968251 /nfs/dbraw/zinc/96/82/51/524968251.db2.gz CZGDLZMOUZBMPN-IBGZPJMESA-N 2 2 433.549 2.293 50 0 IEAALP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(C[NH2+]Cc2cc(C(C)C)no2)c1 ZINC000012702090 524973515 /nfs/dbraw/zinc/97/35/15/524973515.db2.gz CZGDLZMOUZBMPN-LJQANCHMSA-N 2 2 433.549 2.293 50 0 IEAALP CCS(=O)(=O)c1ncc(C[N@H+](C)CCCC[NH+]2CCOCC2)n1Cc1ccccc1 ZINC000011936356 556378741 /nfs/dbraw/zinc/37/87/41/556378741.db2.gz LVDZTZWUORUGCM-UHFFFAOYSA-N 2 2 434.606 2.269 50 0 IEAALP CCS(=O)(=O)c1ncc(C[N@@H+](C)CCCC[NH+]2CCOCC2)n1Cc1ccccc1 ZINC000011936356 556378744 /nfs/dbraw/zinc/37/87/44/556378744.db2.gz LVDZTZWUORUGCM-UHFFFAOYSA-N 2 2 434.606 2.269 50 0 IEAALP COc1cc(C[N@H+](C)Cc2nc(C)cs2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000015064290 556491845 /nfs/dbraw/zinc/49/18/45/556491845.db2.gz KUTHMXUMKWCJQQ-IBGZPJMESA-N 2 2 435.590 2.289 50 0 IEAALP COc1cc(C[N@@H+](C)Cc2nc(C)cs2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000015064290 556491846 /nfs/dbraw/zinc/49/18/46/556491846.db2.gz KUTHMXUMKWCJQQ-IBGZPJMESA-N 2 2 435.590 2.289 50 0 IEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)Nc3cccc(F)c3C)CC2)[nH+]1 ZINC000067613518 556844187 /nfs/dbraw/zinc/84/41/87/556844187.db2.gz GTJRDQWZXJEWRV-UHFFFAOYSA-N 2 2 427.528 2.338 50 0 IEAALP COc1ccc(C)cc1NC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000067621076 556844829 /nfs/dbraw/zinc/84/48/29/556844829.db2.gz LUZUPJLXXAMTMC-UHFFFAOYSA-N 2 2 439.564 2.208 50 0 IEAALP O=C1C[C@H]([NH2+]CCC[NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000020189396 556996013 /nfs/dbraw/zinc/99/60/13/556996013.db2.gz QEUPTKDZCUXDII-NRFANRHFSA-N 2 2 428.483 2.399 50 0 IEAALP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[NH+]3CCSCC3)c2O)CC1 ZINC000101374896 557280985 /nfs/dbraw/zinc/28/09/85/557280985.db2.gz IQSRZDJMXMSJMK-UHFFFAOYSA-N 2 2 431.558 2.225 50 0 IEAALP COc1ccc([C@@H](CNc2c(=O)c(=O)c2N2CC[NH+](Cc3ccccc3)CC2)[NH+](C)C)cc1 ZINC000101702132 557294208 /nfs/dbraw/zinc/29/42/08/557294208.db2.gz YVCHHFGNVJBDMU-JOCHJYFZSA-N 2 2 448.567 2.328 50 0 IEAALP CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC[NH+](C2CCCC2)CC1 ZINC000012051961 557525313 /nfs/dbraw/zinc/52/53/13/557525313.db2.gz YJRBVDJQVGNVQK-QFIPXVFZSA-N 2 2 442.604 2.253 50 0 IEAALP CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC[NH+](C2CCCC2)CC1 ZINC000012051961 557525318 /nfs/dbraw/zinc/52/53/18/557525318.db2.gz YJRBVDJQVGNVQK-QFIPXVFZSA-N 2 2 442.604 2.253 50 0 IEAALP CCOc1ccccc1C[NH+]1CCNC(=O)[C@@H]1CC(=O)N1CCC[N@@H+](C2CCCC2)CC1 ZINC000012051961 557525320 /nfs/dbraw/zinc/52/53/20/557525320.db2.gz YJRBVDJQVGNVQK-QFIPXVFZSA-N 2 2 442.604 2.253 50 0 IEAALP CCOc1ccccc1C[NH+]1CCNC(=O)[C@@H]1CC(=O)N1CCC[N@H+](C2CCCC2)CC1 ZINC000012051961 557525324 /nfs/dbraw/zinc/52/53/24/557525324.db2.gz YJRBVDJQVGNVQK-QFIPXVFZSA-N 2 2 442.604 2.253 50 0 IEAALP C[C@H]1C[C@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[N@@H+]1Cc1ccccc1 ZINC000079100047 569325506 /nfs/dbraw/zinc/32/55/06/569325506.db2.gz QELNPCHHPKVLMX-UGKGYDQZSA-N 2 2 429.586 2.460 50 0 IEAALP C[C@H]1C[C@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[N@H+]1Cc1ccccc1 ZINC000079100047 569325507 /nfs/dbraw/zinc/32/55/07/569325507.db2.gz QELNPCHHPKVLMX-UGKGYDQZSA-N 2 2 429.586 2.460 50 0 IEAALP O=C(COc1coc(C[NH+]2CCCCCC2)cc1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000079501258 569331534 /nfs/dbraw/zinc/33/15/34/569331534.db2.gz PYXGJVZBMKIUNK-UHFFFAOYSA-N 2 2 426.517 2.138 50 0 IEAALP CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2CCCCC2)cc1 ZINC000012574468 520975742 /nfs/dbraw/zinc/97/57/42/520975742.db2.gz SXKQVQOOLFQPAX-QHCPKHFHSA-N 2 2 444.620 2.499 50 0 IEAALP CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2CCCCC2)cc1 ZINC000012574468 520975752 /nfs/dbraw/zinc/97/57/52/520975752.db2.gz SXKQVQOOLFQPAX-QHCPKHFHSA-N 2 2 444.620 2.499 50 0 IEAALP CCOc1ccc(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)cc1 ZINC000021795755 521087997 /nfs/dbraw/zinc/08/79/97/521087997.db2.gz NKMYVELIFMSTKG-UHFFFAOYSA-N 2 2 439.564 2.290 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCc3ccccc3)cc2OC)CC1 ZINC000020540396 521685219 /nfs/dbraw/zinc/68/52/19/521685219.db2.gz YSZIXWPMLLUXJE-HSZRJFAPSA-N 2 2 427.589 2.405 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCc3ccccc3)cc2OC)CC1 ZINC000020540398 521687242 /nfs/dbraw/zinc/68/72/42/521687242.db2.gz YSZIXWPMLLUXJE-QHCPKHFHSA-N 2 2 427.589 2.405 50 0 IEAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)Cc3ncccc3C)cc2OC)CC1 ZINC000020541725 521687359 /nfs/dbraw/zinc/68/73/59/521687359.db2.gz TYUOFHZVBPEJRA-QFIPXVFZSA-N 2 2 442.604 2.408 50 0 IEAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@@H+](C)Cc3ncccc3C)cc2OC)CC1 ZINC000020541725 521687362 /nfs/dbraw/zinc/68/73/62/521687362.db2.gz TYUOFHZVBPEJRA-QFIPXVFZSA-N 2 2 442.604 2.408 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)Cc3ncccc3C)cc2OC)CC1 ZINC000020541725 521687364 /nfs/dbraw/zinc/68/73/64/521687364.db2.gz TYUOFHZVBPEJRA-QFIPXVFZSA-N 2 2 442.604 2.408 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)Cc3ncccc3C)cc2OC)CC1 ZINC000020541725 521687366 /nfs/dbraw/zinc/68/73/66/521687366.db2.gz TYUOFHZVBPEJRA-QFIPXVFZSA-N 2 2 442.604 2.408 50 0 IEAALP CC[NH+]1CCN(c2ncc3c(n2)CC[N@@H+](Cc2cc(OC)c(OC)c(OC)c2)C3)CC1 ZINC000021039343 521702038 /nfs/dbraw/zinc/70/20/38/521702038.db2.gz FOWWRNNATVSXIB-UHFFFAOYSA-N 2 2 427.549 2.203 50 0 IEAALP CC[NH+]1CCN(c2ncc3c(n2)CC[N@H+](Cc2cc(OC)c(OC)c(OC)c2)C3)CC1 ZINC000021039343 521702040 /nfs/dbraw/zinc/70/20/40/521702040.db2.gz FOWWRNNATVSXIB-UHFFFAOYSA-N 2 2 427.549 2.203 50 0 IEAALP COC(=O)c1c(OCCC[NH+](C)C)cc(=O)n2c1CC[N@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000012099590 521774564 /nfs/dbraw/zinc/77/45/64/521774564.db2.gz OIIYLAMIQKNQRM-UHFFFAOYSA-N 2 2 449.498 2.302 50 0 IEAALP COC(=O)c1c(OCCC[NH+](C)C)cc(=O)n2c1CC[N@@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000012099590 521774575 /nfs/dbraw/zinc/77/45/75/521774575.db2.gz OIIYLAMIQKNQRM-UHFFFAOYSA-N 2 2 449.498 2.302 50 0 IEAALP COc1cc(C[N@H+](C)CCOc2ccccc2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000012581915 522351964 /nfs/dbraw/zinc/35/19/64/522351964.db2.gz ANKAOUSYXGCHPK-OAQYLSRUSA-N 2 2 430.545 2.278 50 0 IEAALP COc1cc(C[N@@H+](C)CCOc2ccccc2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000012581915 522351978 /nfs/dbraw/zinc/35/19/78/522351978.db2.gz ANKAOUSYXGCHPK-OAQYLSRUSA-N 2 2 430.545 2.278 50 0 IEAALP Cc1cccc(C[NH+]2CCN(CC(=O)NCC3([NH+]4CCOCC4)CCCCC3)CC2)c1 ZINC000022784044 524398520 /nfs/dbraw/zinc/39/85/20/524398520.db2.gz HPPJWZPTUQMJSD-UHFFFAOYSA-N 2 2 428.621 2.264 50 0 IEAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc2ccccc21)NCc1c[nH+]c2ccccn12 ZINC000011936562 556378802 /nfs/dbraw/zinc/37/88/02/556378802.db2.gz GHLKMDABGQFLMS-JOCHJYFZSA-N 2 2 427.508 2.494 50 0 IEAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc2ccccc21)NCc1c[nH+]c2ccccn12 ZINC000011936562 556378804 /nfs/dbraw/zinc/37/88/04/556378804.db2.gz GHLKMDABGQFLMS-JOCHJYFZSA-N 2 2 427.508 2.494 50 0 IEAALP COc1cc(C[N@H+](C)Cc2nc(C)cs2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000015064291 556491824 /nfs/dbraw/zinc/49/18/24/556491824.db2.gz KUTHMXUMKWCJQQ-LJQANCHMSA-N 2 2 435.590 2.289 50 0 IEAALP COc1cc(C[N@@H+](C)Cc2nc(C)cs2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000015064291 556491826 /nfs/dbraw/zinc/49/18/26/556491826.db2.gz KUTHMXUMKWCJQQ-LJQANCHMSA-N 2 2 435.590 2.289 50 0 IEAALP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(C[N@H+](C)Cc2nc(C)cs2)c1 ZINC000055071431 556733596 /nfs/dbraw/zinc/73/35/96/556733596.db2.gz SORZWZBEAKYSLY-LJQANCHMSA-N 2 2 435.590 2.289 50 0 IEAALP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(C[N@@H+](C)Cc2nc(C)cs2)c1 ZINC000055071431 556733598 /nfs/dbraw/zinc/73/35/98/556733598.db2.gz SORZWZBEAKYSLY-LJQANCHMSA-N 2 2 435.590 2.289 50 0 IEAALP COc1ccc(C[NH2+]Cc2cc(F)ccc2C)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019740138 556879909 /nfs/dbraw/zinc/87/99/09/556879909.db2.gz WAWAJYQBFKXUOI-QFIPXVFZSA-N 2 2 431.552 2.420 50 0 IEAALP COc1ccc(C[NH2+]Cc2cc(F)ccc2C)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019740138 556879912 /nfs/dbraw/zinc/87/99/12/556879912.db2.gz WAWAJYQBFKXUOI-QFIPXVFZSA-N 2 2 431.552 2.420 50 0 IEAALP COc1cccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCSCC4)c3O)CC2)c1 ZINC000101408463 557284117 /nfs/dbraw/zinc/28/41/17/557284117.db2.gz MYGKNGVJLAWQAL-UHFFFAOYSA-N 2 2 431.558 2.225 50 0 IEAALP C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000299768400 568756449 /nfs/dbraw/zinc/75/64/49/568756449.db2.gz UVRUTYKFZMTNPJ-HNNXBMFYSA-N 2 2 432.519 2.134 50 0 IEAALP C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000299768400 568756450 /nfs/dbraw/zinc/75/64/50/568756450.db2.gz UVRUTYKFZMTNPJ-HNNXBMFYSA-N 2 2 432.519 2.134 50 0 IEAALP COc1ccc(C[NH+]2CCN(c3nc(C[NH+]4CCCCC4)cc(=O)[nH]3)CC2)c(OC)c1 ZINC000035925352 568931649 /nfs/dbraw/zinc/93/16/49/568931649.db2.gz WZJJURPRQUOMTB-UHFFFAOYSA-N 2 2 427.549 2.095 50 0 IEAALP C[NH+]1CCC([NH+]2CCN(C(=O)CCNc3c(-c4ccccc4)nc4cnccn43)CC2)CC1 ZINC000064758562 568951621 /nfs/dbraw/zinc/95/16/21/568951621.db2.gz VWDDTOAAQRBPSI-UHFFFAOYSA-N 2 2 447.587 2.437 50 0 IEAALP Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccccc2)CC1 ZINC000095480677 569373946 /nfs/dbraw/zinc/37/39/46/569373946.db2.gz KKNIKKKESOZUET-UHFFFAOYSA-N 2 2 440.588 2.273 50 0 IEAALP COc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)C[N@H+](C)Cc3cccnc3)C2)CC1 ZINC000012308129 524558915 /nfs/dbraw/zinc/55/89/15/524558915.db2.gz YGVIIIXDILJCDX-JOCHJYFZSA-N 2 2 437.588 2.335 50 0 IEAALP COc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)C[N@@H+](C)Cc3cccnc3)C2)CC1 ZINC000012308129 524558921 /nfs/dbraw/zinc/55/89/21/524558921.db2.gz YGVIIIXDILJCDX-JOCHJYFZSA-N 2 2 437.588 2.335 50 0 IEAALP COc1ccc(S(=O)(=O)NCCNc2cc(-n3cc[nH+]c3C)nc(C)[nH+]2)c(C)c1C ZINC000035598096 525058526 /nfs/dbraw/zinc/05/85/26/525058526.db2.gz XJCODKAIBNVGHT-UHFFFAOYSA-N 2 2 430.534 2.295 50 0 IEAALP COc1ccc(C[NH2+]C2(c3ccccc3)CC2)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019224046 556716488 /nfs/dbraw/zinc/71/64/88/556716488.db2.gz MANXOAHBSCVCIU-QFIPXVFZSA-N 2 2 425.573 2.461 50 0 IEAALP COc1ccc(C[NH2+]C2(c3ccccc3)CC2)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019224046 556716491 /nfs/dbraw/zinc/71/64/91/556716491.db2.gz MANXOAHBSCVCIU-QFIPXVFZSA-N 2 2 425.573 2.461 50 0 IEAALP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(C[N@H+](C)Cc2nc(C)cs2)c1 ZINC000055071434 556733625 /nfs/dbraw/zinc/73/36/25/556733625.db2.gz SORZWZBEAKYSLY-IBGZPJMESA-N 2 2 435.590 2.289 50 0 IEAALP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(C[N@@H+](C)Cc2nc(C)cs2)c1 ZINC000055071434 556733627 /nfs/dbraw/zinc/73/36/27/556733627.db2.gz SORZWZBEAKYSLY-IBGZPJMESA-N 2 2 435.590 2.289 50 0 IEAALP C[N@H+](C[C@H](NC(=O)CNC(=O)Cc1cccc(F)c1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058196272 556770494 /nfs/dbraw/zinc/77/04/94/556770494.db2.gz BAHNYQQEUWFJRR-QHCPKHFHSA-N 2 2 440.563 2.368 50 0 IEAALP C[N@@H+](C[C@H](NC(=O)CNC(=O)Cc1cccc(F)c1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058196272 556770497 /nfs/dbraw/zinc/77/04/97/556770497.db2.gz BAHNYQQEUWFJRR-QHCPKHFHSA-N 2 2 440.563 2.368 50 0 IEAALP COc1ccc(NC(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)nc(C)[nH+]3)CC2)c(C)c1 ZINC000067613037 556844207 /nfs/dbraw/zinc/84/42/07/556844207.db2.gz RVBFHSDWCMQRDV-UHFFFAOYSA-N 2 2 439.564 2.208 50 0 IEAALP C[NH+]1CCN(c2cc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)[nH+]cn2)CC1 ZINC000072119425 556898420 /nfs/dbraw/zinc/89/84/20/556898420.db2.gz FTLDUTUXSOVGDK-UHFFFAOYSA-N 2 2 434.466 2.210 50 0 IEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)[nH+]1 ZINC000082230601 557061791 /nfs/dbraw/zinc/06/17/91/557061791.db2.gz AYOFPGWRBLDNNT-UHFFFAOYSA-N 2 2 432.931 2.292 50 0 IEAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)[nH+]1 ZINC000017012196 569170495 /nfs/dbraw/zinc/17/04/95/569170495.db2.gz XDDWOFMUEKRBQL-UHFFFAOYSA-N 2 2 432.931 2.292 50 0 IEAALP O[C@@H](COc1cccc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)c1)C[NH+]1CCOCC1 ZINC000020406346 569363822 /nfs/dbraw/zinc/36/38/22/569363822.db2.gz CVDONCXDFGWSON-XMMPIXPASA-N 2 2 443.563 2.215 50 0 IEAALP C[NH+]1CCC([NH+]2CCC(Oc3cccc(C(=O)NCCN4CCCCC4=O)c3)CC2)CC1 ZINC000020454709 523766547 /nfs/dbraw/zinc/76/65/47/523766547.db2.gz FGAWUONWNMFVAI-UHFFFAOYSA-N 2 2 442.604 2.366 50 0 IEAALP Cc1ccnc(N2CCC(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)CC2)n1 ZINC000035454456 525664324 /nfs/dbraw/zinc/66/43/24/525664324.db2.gz STXXWHDRTFAWSB-UHFFFAOYSA-N 2 2 428.625 2.458 50 0 IEAALP O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000022797890 526768117 /nfs/dbraw/zinc/76/81/17/526768117.db2.gz MOVUSKXKAUHPST-JXMROGBWSA-N 2 2 440.632 2.469 50 0 IEAALP O=C(C[C@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000012300741 527151864 /nfs/dbraw/zinc/15/18/64/527151864.db2.gz WSIUACQWYKMTCS-DEOSSOPVSA-N 2 2 445.567 2.412 50 0 IEAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000012300741 527151873 /nfs/dbraw/zinc/15/18/73/527151873.db2.gz WSIUACQWYKMTCS-DEOSSOPVSA-N 2 2 445.567 2.412 50 0 IEAALP Cc1[nH+]ccn1-c1cc(N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)[nH+]cn1 ZINC000067630162 556845164 /nfs/dbraw/zinc/84/51/64/556845164.db2.gz YLUWFCVVBRHJSR-UHFFFAOYSA-N 2 2 426.546 2.407 50 0 IEAALP Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)[nH+]c(C)n2)c1C ZINC000072117620 556898100 /nfs/dbraw/zinc/89/81/00/556898100.db2.gz JDCQYAOSSSKEHL-UHFFFAOYSA-N 2 2 448.499 2.377 50 0 IEAALP COc1cc(C[NH+]2CCN(C(C)=O)CC2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000020207757 556998353 /nfs/dbraw/zinc/99/83/53/556998353.db2.gz BNEJCAKHLRLKCM-QFIPXVFZSA-N 2 2 433.593 2.364 50 0 IEAALP COc1cc(C[NH+]2CCN(C(C)=O)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000020207757 556998356 /nfs/dbraw/zinc/99/83/56/556998356.db2.gz BNEJCAKHLRLKCM-QFIPXVFZSA-N 2 2 433.593 2.364 50 0 IEAALP Cc1nc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)n1C1CC[NH+](C)CC1 ZINC000065257310 569123388 /nfs/dbraw/zinc/12/33/88/569123388.db2.gz BXXQCVOEISZEPO-UHFFFAOYSA-N 2 2 439.560 2.453 50 0 IEAALP CC(C)[C@@H](NC(=O)C[NH+]1CCN(c2[nH+]ccn2C)CC1)c1ccc2c(c1)OCCCO2 ZINC000089801731 569164955 /nfs/dbraw/zinc/16/49/55/569164955.db2.gz MEXULSRPIBCDQX-JOCHJYFZSA-N 2 2 427.549 2.217 50 0 IEAALP CC[N@H+](Cc1ccncc1)Cc1ccc(OC)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000019537037 569321370 /nfs/dbraw/zinc/32/13/70/569321370.db2.gz LTCRPAZZWBASSP-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000019537037 569321371 /nfs/dbraw/zinc/32/13/71/569321371.db2.gz LTCRPAZZWBASSP-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@H+](Cc1ccncc1)Cc1ccc(OC)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000019537037 569321372 /nfs/dbraw/zinc/32/13/72/569321372.db2.gz LTCRPAZZWBASSP-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000019537037 569321373 /nfs/dbraw/zinc/32/13/73/569321373.db2.gz LTCRPAZZWBASSP-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCC[NH+]4CCOCC4)ccc3n2)CC1 ZINC000020153556 569353530 /nfs/dbraw/zinc/35/35/30/569353530.db2.gz MAGCUJPDQUCIQG-UHFFFAOYSA-N 2 2 442.633 2.304 50 0 IEAALP CC[C@@H](C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)N1c2cc(C)nn2CCC1=O ZINC000020943678 521837802 /nfs/dbraw/zinc/83/78/02/521837802.db2.gz MAMVTKRZMPJQMH-NRFANRHFSA-N 2 2 444.624 2.163 50 0 IEAALP C[N@H+](CCn1cc(C(=O)N2CCSCC2)nn1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000012570724 522998824 /nfs/dbraw/zinc/99/88/24/522998824.db2.gz NRLDXPUWLXYMBB-UHFFFAOYSA-N 2 2 428.606 2.064 50 0 IEAALP C[N@@H+](CCn1cc(C(=O)N2CCSCC2)nn1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000012570724 522998835 /nfs/dbraw/zinc/99/88/35/522998835.db2.gz NRLDXPUWLXYMBB-UHFFFAOYSA-N 2 2 428.606 2.064 50 0 IEAALP C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000012591442 523930855 /nfs/dbraw/zinc/93/08/55/523930855.db2.gz MPKZRUWGUULZSE-HSZRJFAPSA-N 2 2 434.584 2.157 50 0 IEAALP C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000012591442 523930859 /nfs/dbraw/zinc/93/08/59/523930859.db2.gz MPKZRUWGUULZSE-HSZRJFAPSA-N 2 2 434.584 2.157 50 0 IEAALP C[NH+]1CCN(c2nnc(-n3cccc3CN3CC[NH+](Cc4ccccc4)CC3)s2)CC1 ZINC000020942817 523931977 /nfs/dbraw/zinc/93/19/77/523931977.db2.gz MRBQWBHIRXIKTE-UHFFFAOYSA-N 2 2 437.617 2.398 50 0 IEAALP COc1ccc(C[N@H+](C)Cc2ccncc2C)cc1OC[C@H](O)C[NH+]1CCCN(C)CC1 ZINC000020514256 524005366 /nfs/dbraw/zinc/00/53/66/524005366.db2.gz OCJJHKZUNLPZTP-HSZRJFAPSA-N 2 2 442.604 2.408 50 0 IEAALP COc1ccc(C[N@@H+](C)Cc2ccncc2C)cc1OC[C@H](O)C[NH+]1CCCN(C)CC1 ZINC000020514256 524005371 /nfs/dbraw/zinc/00/53/71/524005371.db2.gz OCJJHKZUNLPZTP-HSZRJFAPSA-N 2 2 442.604 2.408 50 0 IEAALP COc1ccc(C[NH+](C)Cc2ccncc2C)cc1OC[C@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000020514256 524005373 /nfs/dbraw/zinc/00/53/73/524005373.db2.gz OCJJHKZUNLPZTP-HSZRJFAPSA-N 2 2 442.604 2.408 50 0 IEAALP COc1ccc(C[NH+](C)Cc2ccncc2C)cc1OC[C@H](O)C[N@H+]1CCCN(C)CC1 ZINC000020514256 524005374 /nfs/dbraw/zinc/00/53/74/524005374.db2.gz OCJJHKZUNLPZTP-HSZRJFAPSA-N 2 2 442.604 2.408 50 0 IEAALP COc1ccc(C[N@H+](C)Cc2ccc(F)cc2)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020514669 524006836 /nfs/dbraw/zinc/00/68/36/524006836.db2.gz ZEISMTVWPNZWAO-QFIPXVFZSA-N 2 2 431.552 2.453 50 0 IEAALP COc1ccc(C[N@@H+](C)Cc2ccc(F)cc2)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020514669 524006844 /nfs/dbraw/zinc/00/68/44/524006844.db2.gz ZEISMTVWPNZWAO-QFIPXVFZSA-N 2 2 431.552 2.453 50 0 IEAALP COc1ccc(C[N@H+](C)Cc2ccc(F)cc2)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020514669 524006848 /nfs/dbraw/zinc/00/68/48/524006848.db2.gz ZEISMTVWPNZWAO-QFIPXVFZSA-N 2 2 431.552 2.453 50 0 IEAALP COc1ccc(C[N@@H+](C)Cc2ccc(F)cc2)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020514669 524006851 /nfs/dbraw/zinc/00/68/51/524006851.db2.gz ZEISMTVWPNZWAO-QFIPXVFZSA-N 2 2 431.552 2.453 50 0 IEAALP COc1ccc(C[N@H+](C)Cc2cccnc2)cc1OC[C@@H](O)CN1CCC[NH+](C)CC1 ZINC000022851422 524007550 /nfs/dbraw/zinc/00/75/50/524007550.db2.gz QJSPGGPULOFHEM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP COc1ccc(C[N@@H+](C)Cc2cccnc2)cc1OC[C@@H](O)CN1CCC[NH+](C)CC1 ZINC000022851422 524007555 /nfs/dbraw/zinc/00/75/55/524007555.db2.gz QJSPGGPULOFHEM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP COc1ccc(C[NH+](C)Cc2cccnc2)cc1OC[C@@H](O)CN1CCC[N@H+](C)CC1 ZINC000022851422 524007560 /nfs/dbraw/zinc/00/75/60/524007560.db2.gz QJSPGGPULOFHEM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP COc1ccc(C[NH+](C)Cc2cccnc2)cc1OC[C@@H](O)CN1CCC[N@@H+](C)CC1 ZINC000022851422 524007562 /nfs/dbraw/zinc/00/75/62/524007562.db2.gz QJSPGGPULOFHEM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP COc1ccc(C[N@H+](C)Cc2cccnc2)cc1OC[C@@H](O)C[NH+]1CCCN(C)CC1 ZINC000022851422 524007568 /nfs/dbraw/zinc/00/75/68/524007568.db2.gz QJSPGGPULOFHEM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP COc1ccc(C[N@@H+](C)Cc2cccnc2)cc1OC[C@@H](O)C[NH+]1CCCN(C)CC1 ZINC000022851422 524007570 /nfs/dbraw/zinc/00/75/70/524007570.db2.gz QJSPGGPULOFHEM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP COc1ccc(C[NH+](C)Cc2cccnc2)cc1OC[C@@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000022851422 524007574 /nfs/dbraw/zinc/00/75/74/524007574.db2.gz QJSPGGPULOFHEM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP COc1ccc(C[NH+](C)Cc2cccnc2)cc1OC[C@@H](O)C[N@H+]1CCCN(C)CC1 ZINC000022851422 524007579 /nfs/dbraw/zinc/00/75/79/524007579.db2.gz QJSPGGPULOFHEM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1cccc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000012756383 527153142 /nfs/dbraw/zinc/15/31/42/527153142.db2.gz WVCVSTXVBFBMMB-QHCPKHFHSA-N 2 2 443.551 2.274 50 0 IEAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000012756383 527153149 /nfs/dbraw/zinc/15/31/49/527153149.db2.gz WVCVSTXVBFBMMB-QHCPKHFHSA-N 2 2 443.551 2.274 50 0 IEAALP C[NH+]1CCN(C(=O)CCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000013880350 556325706 /nfs/dbraw/zinc/32/57/06/556325706.db2.gz GGEBWMAABHEESQ-UHFFFAOYSA-N 2 2 434.584 2.474 50 0 IEAALP CCn1ccnc1C[N@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCSCC2)c(OC)c1 ZINC000011663648 556344743 /nfs/dbraw/zinc/34/47/43/556344743.db2.gz GVGMLAUZBDKXOR-IBGZPJMESA-N 2 2 434.606 2.332 50 0 IEAALP CCn1ccnc1C[N@@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCSCC2)c(OC)c1 ZINC000011663648 556344746 /nfs/dbraw/zinc/34/47/46/556344746.db2.gz GVGMLAUZBDKXOR-IBGZPJMESA-N 2 2 434.606 2.332 50 0 IEAALP CCn1cc[nH+]c1CN(C)Cc1ccc(OC[C@@H](O)C[NH+]2CCSCC2)c(OC)c1 ZINC000011663648 556344747 /nfs/dbraw/zinc/34/47/47/556344747.db2.gz GVGMLAUZBDKXOR-IBGZPJMESA-N 2 2 434.606 2.332 50 0 IEAALP COc1cc(C[NH+]2CCN(c3ccccc3)CC2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000039371942 556628375 /nfs/dbraw/zinc/62/83/75/556628375.db2.gz IROJFWWZNUXYAO-HSZRJFAPSA-N 2 2 441.572 2.089 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[NH+](C)CC2)[N@H+](Cc2cccc(F)c2)C1 ZINC000055211867 556737950 /nfs/dbraw/zinc/73/79/50/556737950.db2.gz XHDWDFMOWIMJLE-UXHICEINSA-N 2 2 431.581 2.459 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[NH+](C)CC2)[N@@H+](Cc2cccc(F)c2)C1 ZINC000055211867 556737953 /nfs/dbraw/zinc/73/79/53/556737953.db2.gz XHDWDFMOWIMJLE-UXHICEINSA-N 2 2 431.581 2.459 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[N@H+](C)CC2)[NH+](Cc2cccc(F)c2)C1 ZINC000055211867 556737955 /nfs/dbraw/zinc/73/79/55/556737955.db2.gz XHDWDFMOWIMJLE-UXHICEINSA-N 2 2 431.581 2.459 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[N@@H+](C)CC2)[NH+](Cc2cccc(F)c2)C1 ZINC000055211867 556737959 /nfs/dbraw/zinc/73/79/59/556737959.db2.gz XHDWDFMOWIMJLE-UXHICEINSA-N 2 2 431.581 2.459 50 0 IEAALP Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH+]c(C)n2)c1C ZINC000072117424 556898221 /nfs/dbraw/zinc/89/82/21/556898221.db2.gz YCAYZJKTBIWBRQ-UHFFFAOYSA-N 2 2 426.546 2.407 50 0 IEAALP c1ccc([C@@H]2NC3=[NH+]CN(CCC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000020101267 556980313 /nfs/dbraw/zinc/98/03/13/556980313.db2.gz VAUKCDHMTBCLSG-JOCHJYFZSA-N 2 2 431.544 2.302 50 0 IEAALP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000024778587 557167436 /nfs/dbraw/zinc/16/74/36/557167436.db2.gz HNALOTUKYJPPMQ-UHFFFAOYSA-N 2 2 438.572 2.350 50 0 IEAALP O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1CN1CC[NH+](C2CCOCC2)CC1 ZINC000101374357 557281029 /nfs/dbraw/zinc/28/10/29/557281029.db2.gz BVPDDTSRSLQTEX-UHFFFAOYSA-N 2 2 439.556 2.200 50 0 IEAALP O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1CN1CC[NH+](C2CCOCC2)CC1 ZINC000101374357 557281032 /nfs/dbraw/zinc/28/10/32/557281032.db2.gz BVPDDTSRSLQTEX-UHFFFAOYSA-N 2 2 439.556 2.200 50 0 IEAALP COc1ccc([C@H](CNc2c(=O)c(=O)c2N2CC[NH+](Cc3ccccc3)CC2)[NH+](C)C)cc1 ZINC000101702127 557293955 /nfs/dbraw/zinc/29/39/55/557293955.db2.gz YVCHHFGNVJBDMU-QFIPXVFZSA-N 2 2 448.567 2.328 50 0 IEAALP O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCCn1cc[nH+]c1 ZINC000013596818 562996658 /nfs/dbraw/zinc/99/66/58/562996658.db2.gz XTKWCKQKXPSRFT-QHCPKHFHSA-N 2 2 431.540 2.447 50 0 IEAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCCn1cc[nH+]c1 ZINC000013596818 562996659 /nfs/dbraw/zinc/99/66/59/562996659.db2.gz XTKWCKQKXPSRFT-QHCPKHFHSA-N 2 2 431.540 2.447 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](CC)Cc3ccncc3)cc2OC)CC1 ZINC000023374952 568614029 /nfs/dbraw/zinc/61/40/29/568614029.db2.gz LWZRSPWMTLHRAK-HSZRJFAPSA-N 2 2 442.604 2.490 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](CC)Cc3ccncc3)cc2OC)CC1 ZINC000023374952 568614033 /nfs/dbraw/zinc/61/40/33/568614033.db2.gz LWZRSPWMTLHRAK-HSZRJFAPSA-N 2 2 442.604 2.490 50 0 IEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](C[C@@H]1CC=CCC1)CC2 ZINC000299799998 568757979 /nfs/dbraw/zinc/75/79/79/568757979.db2.gz XKTDWHDSVWGWEP-LJQANCHMSA-N 2 2 439.560 2.088 50 0 IEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](C[C@@H]1CC=CCC1)CC2 ZINC000299799998 568757981 /nfs/dbraw/zinc/75/79/81/568757981.db2.gz XKTDWHDSVWGWEP-LJQANCHMSA-N 2 2 439.560 2.088 50 0 IEAALP O=C(c1cn(-c2cc(N3CCSCC3)[nH+]cn2)cn1)N1CC[NH+](C2CCCCC2)CC1 ZINC000065240015 569120727 /nfs/dbraw/zinc/12/07/27/569120727.db2.gz XDACGBPDGYSLQJ-UHFFFAOYSA-N 2 2 441.605 2.306 50 0 IEAALP C[NH+](C)[C@H](CNC(=O)[C@@H]1CCC[C@@H]1C(=O)NC[C@H](c1ccco1)[NH+](C)C)c1ccco1 ZINC000230186667 569439945 /nfs/dbraw/zinc/43/99/45/569439945.db2.gz HIEQUCNLCFMRND-FCGDIQPGSA-N 2 2 430.549 2.427 50 0 IEAALP CCOC(=O)C[C@H]1CCCC[N@@H+]1Cc1c(C(=O)N2CCC[NH+](C)CC2)nc2sccn12 ZINC000012302146 520897581 /nfs/dbraw/zinc/89/75/81/520897581.db2.gz MDKGVLBANXSNCE-QGZVFWFLSA-N 2 2 447.605 2.481 50 0 IEAALP CCOC(=O)C[C@H]1CCCC[N@H+]1Cc1c(C(=O)N2CCC[NH+](C)CC2)nc2sccn12 ZINC000012302146 520897593 /nfs/dbraw/zinc/89/75/93/520897593.db2.gz MDKGVLBANXSNCE-QGZVFWFLSA-N 2 2 447.605 2.481 50 0 IEAALP CCOC(=O)C[C@H]1CCCC[NH+]1Cc1c(C(=O)N2CCC[N@H+](C)CC2)nc2sccn12 ZINC000012302146 520897598 /nfs/dbraw/zinc/89/75/98/520897598.db2.gz MDKGVLBANXSNCE-QGZVFWFLSA-N 2 2 447.605 2.481 50 0 IEAALP CCOC(=O)C[C@H]1CCCC[NH+]1Cc1c(C(=O)N2CCC[N@@H+](C)CC2)nc2sccn12 ZINC000012302146 520897603 /nfs/dbraw/zinc/89/76/03/520897603.db2.gz MDKGVLBANXSNCE-QGZVFWFLSA-N 2 2 447.605 2.481 50 0 IEAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)Cc3ccccn3)cc2OC)CC1 ZINC000020909240 521684587 /nfs/dbraw/zinc/68/45/87/521684587.db2.gz JFRPBJZZPMITAV-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3ccccn3)cc2OC)CC1 ZINC000020909240 521684590 /nfs/dbraw/zinc/68/45/90/521684590.db2.gz JFRPBJZZPMITAV-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)Cc3ccccn3)cc2OC)CC1 ZINC000020909240 521684593 /nfs/dbraw/zinc/68/45/93/521684593.db2.gz JFRPBJZZPMITAV-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3ccccn3)cc2OC)CC1 ZINC000020909240 521684596 /nfs/dbraw/zinc/68/45/96/521684596.db2.gz JFRPBJZZPMITAV-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCC[NH+](Cc3cccs3)CC2)cc1 ZINC000012710797 524460444 /nfs/dbraw/zinc/46/04/44/524460444.db2.gz HPWNJXBJWSLVBT-QFIPXVFZSA-N 2 2 440.613 2.482 50 0 IEAALP Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCC[NH+](Cc3cccs3)CC2)cc1 ZINC000012710797 524460454 /nfs/dbraw/zinc/46/04/54/524460454.db2.gz HPWNJXBJWSLVBT-QFIPXVFZSA-N 2 2 440.613 2.482 50 0 IEAALP Cc1ccc(C[NH+]2CCNC(=O)[C@@H]2CC(=O)N2CCC[N@H+](Cc3cccs3)CC2)cc1 ZINC000012710797 524460462 /nfs/dbraw/zinc/46/04/62/524460462.db2.gz HPWNJXBJWSLVBT-QFIPXVFZSA-N 2 2 440.613 2.482 50 0 IEAALP Cc1ccc(C[NH+]2CCNC(=O)[C@@H]2CC(=O)N2CCC[N@@H+](Cc3cccs3)CC2)cc1 ZINC000012710797 524460470 /nfs/dbraw/zinc/46/04/70/524460470.db2.gz HPWNJXBJWSLVBT-QFIPXVFZSA-N 2 2 440.613 2.482 50 0 IEAALP Cc1cc2n(n1)CCC(=O)N2CCCC(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000020944054 525660533 /nfs/dbraw/zinc/66/05/33/525660533.db2.gz HZCDLEKEDIYLGP-UHFFFAOYSA-N 2 2 444.624 2.165 50 0 IEAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000012756387 527099349 /nfs/dbraw/zinc/09/93/49/527099349.db2.gz WVCVSTXVBFBMMB-HSZRJFAPSA-N 2 2 443.551 2.274 50 0 IEAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000012756387 527099353 /nfs/dbraw/zinc/09/93/53/527099353.db2.gz WVCVSTXVBFBMMB-HSZRJFAPSA-N 2 2 443.551 2.274 50 0 IEAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Cl)c1OCC(=O)NC(C)(C)C ZINC000004223017 555977360 /nfs/dbraw/zinc/97/73/60/555977360.db2.gz ANMREFDCLSBAHI-UHFFFAOYSA-N 2 2 427.973 2.454 50 0 IEAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCC(=O)NCc1ccccc1 ZINC000005027783 556028891 /nfs/dbraw/zinc/02/88/91/556028891.db2.gz RKRPVKVPUGHUKO-UHFFFAOYSA-N 2 2 427.545 2.202 50 0 IEAALP CCC(CC)C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000014995529 556477584 /nfs/dbraw/zinc/47/75/84/556477584.db2.gz FCKVDRGAXTWPJM-JOCHJYFZSA-N 2 2 444.620 2.356 50 0 IEAALP CCC(CC)C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000014995529 556477586 /nfs/dbraw/zinc/47/75/86/556477586.db2.gz FCKVDRGAXTWPJM-JOCHJYFZSA-N 2 2 444.620 2.356 50 0 IEAALP O=C(CCC(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016225716 556592351 /nfs/dbraw/zinc/59/23/51/556592351.db2.gz RMIYQXDIOAJURM-UHFFFAOYSA-N 2 2 434.584 2.455 50 0 IEAALP Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)[nH+]c(C)n2)c1C ZINC000072442540 556973287 /nfs/dbraw/zinc/97/32/87/556973287.db2.gz LBQKPCISISSKML-UHFFFAOYSA-N 2 2 430.509 2.238 50 0 IEAALP O=C1C[C@@H]([NH2+]CCC[NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000095241501 557156806 /nfs/dbraw/zinc/15/68/06/557156806.db2.gz QEUPTKDZCUXDII-OAQYLSRUSA-N 2 2 428.483 2.399 50 0 IEAALP C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000299768406 568756427 /nfs/dbraw/zinc/75/64/27/568756427.db2.gz UVRUTYKFZMTNPJ-OAHLLOKOSA-N 2 2 432.519 2.134 50 0 IEAALP C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000299768406 568756428 /nfs/dbraw/zinc/75/64/28/568756428.db2.gz UVRUTYKFZMTNPJ-OAHLLOKOSA-N 2 2 432.519 2.134 50 0 IEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](C[C@H]1CC=CCC1)CC2 ZINC000299799995 568757928 /nfs/dbraw/zinc/75/79/28/568757928.db2.gz XKTDWHDSVWGWEP-IBGZPJMESA-N 2 2 439.560 2.088 50 0 IEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](C[C@H]1CC=CCC1)CC2 ZINC000299799995 568757929 /nfs/dbraw/zinc/75/79/29/568757929.db2.gz XKTDWHDSVWGWEP-IBGZPJMESA-N 2 2 439.560 2.088 50 0 IEAALP CCN1CC[NH+](Cc2ccc(NC(=O)CCc3nc(C4=CC[N@H+](C)CC4)no3)cc2)CC1 ZINC000020467439 521688278 /nfs/dbraw/zinc/68/82/78/521688278.db2.gz PQZHMHVBCUGAGO-UHFFFAOYSA-N 2 2 438.576 2.497 50 0 IEAALP CCN1CC[NH+](Cc2ccc(NC(=O)CCc3nc(C4=CC[N@@H+](C)CC4)no3)cc2)CC1 ZINC000020467439 521688281 /nfs/dbraw/zinc/68/82/81/521688281.db2.gz PQZHMHVBCUGAGO-UHFFFAOYSA-N 2 2 438.576 2.497 50 0 IEAALP CN(CCn1cc[nH+]c1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000020535216 523008010 /nfs/dbraw/zinc/00/80/10/523008010.db2.gz HNPJOKCUEHKOOQ-QHCPKHFHSA-N 2 2 431.540 2.399 50 0 IEAALP CN(CCn1cc[nH+]c1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000020535216 523008020 /nfs/dbraw/zinc/00/80/20/523008020.db2.gz HNPJOKCUEHKOOQ-QHCPKHFHSA-N 2 2 431.540 2.399 50 0 IEAALP COc1ccc(C[N@@H+]2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c(OC)c1OC ZINC000020908824 524031500 /nfs/dbraw/zinc/03/15/00/524031500.db2.gz AWVHKRVYERYQDO-NRFANRHFSA-N 2 2 435.609 2.454 50 0 IEAALP COc1ccc(C[N@H+]2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c(OC)c1OC ZINC000020908824 524031504 /nfs/dbraw/zinc/03/15/04/524031504.db2.gz AWVHKRVYERYQDO-NRFANRHFSA-N 2 2 435.609 2.454 50 0 IEAALP COc1ccc(CN2CC[N@@H+](C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c(OC)c1OC ZINC000020908824 524031507 /nfs/dbraw/zinc/03/15/07/524031507.db2.gz AWVHKRVYERYQDO-NRFANRHFSA-N 2 2 435.609 2.454 50 0 IEAALP COc1ccc(CN2CC[N@H+](C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c(OC)c1OC ZINC000020908824 524031508 /nfs/dbraw/zinc/03/15/08/524031508.db2.gz AWVHKRVYERYQDO-NRFANRHFSA-N 2 2 435.609 2.454 50 0 IEAALP COc1ccc(S(=O)(=O)NCCNc2cc(-n3cc[nH+]c3C)nc(C)[nH+]2)cc1Cl ZINC000035598097 525058052 /nfs/dbraw/zinc/05/80/52/525058052.db2.gz PAKVDHFFDKBXQQ-UHFFFAOYSA-N 2 2 436.925 2.332 50 0 IEAALP O=C(C[NH+]1CCCCC1)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000022851450 526736907 /nfs/dbraw/zinc/73/69/07/526736907.db2.gz DIGNJXCWPVVFPX-NRFANRHFSA-N 2 2 428.577 2.010 50 0 IEAALP O=C(C[NH+]1CCCCC1)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000022851450 526736913 /nfs/dbraw/zinc/73/69/13/526736913.db2.gz DIGNJXCWPVVFPX-NRFANRHFSA-N 2 2 428.577 2.010 50 0 IEAALP O=C(CN1CC[NH+](Cc2cccs2)CC1)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000022781217 526776002 /nfs/dbraw/zinc/77/60/02/526776002.db2.gz CWTQXPJNYQIFFL-UHFFFAOYSA-N 2 2 428.602 2.014 50 0 IEAALP COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000034668494 555792343 /nfs/dbraw/zinc/79/23/43/555792343.db2.gz NHJJCIKXNOJLNI-UHFFFAOYSA-N 2 2 438.572 2.079 50 0 IEAALP Cc1oc2c(c1C(=O)N(C)CC(=O)N1CC[NH+](C)CC1)C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000065291978 556706851 /nfs/dbraw/zinc/70/68/51/556706851.db2.gz RCWQWCZONAHSOB-UHFFFAOYSA-N 2 2 442.535 2.131 50 0 IEAALP Cc1oc2c(c1C(=O)N(C)CC(=O)N1CC[NH+](C)CC1)C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000065291978 556706853 /nfs/dbraw/zinc/70/68/53/556706853.db2.gz RCWQWCZONAHSOB-UHFFFAOYSA-N 2 2 442.535 2.131 50 0 IEAALP COc1ccc(C[NH2+]C2(c3ccccc3)CC2)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019224050 556716506 /nfs/dbraw/zinc/71/65/06/556716506.db2.gz MANXOAHBSCVCIU-JOCHJYFZSA-N 2 2 425.573 2.461 50 0 IEAALP COc1ccc(C[NH2+]C2(c3ccccc3)CC2)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019224050 556716508 /nfs/dbraw/zinc/71/65/08/556716508.db2.gz MANXOAHBSCVCIU-JOCHJYFZSA-N 2 2 425.573 2.461 50 0 IEAALP CC(=O)N1CCC([N@@H+]2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)CC1 ZINC000019607143 556831433 /nfs/dbraw/zinc/83/14/33/556831433.db2.gz AYPCYGBBBDAXDM-QFIPXVFZSA-N 2 2 428.577 2.008 50 0 IEAALP CC(=O)N1CCC([N@H+]2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)CC1 ZINC000019607143 556831435 /nfs/dbraw/zinc/83/14/35/556831435.db2.gz AYPCYGBBBDAXDM-QFIPXVFZSA-N 2 2 428.577 2.008 50 0 IEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)[nH+]1 ZINC000077137513 556996280 /nfs/dbraw/zinc/99/62/80/556996280.db2.gz QFJVPXSNUXAZLX-UHFFFAOYSA-N 2 2 432.931 2.292 50 0 IEAALP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000023701501 557107619 /nfs/dbraw/zinc/10/76/19/557107619.db2.gz LVHLOSRHKACKAG-HXUWFJFHSA-N 2 2 442.526 2.300 50 0 IEAALP CC(C)C[N@H+]1CCO[C@H](CNC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000023701501 557107623 /nfs/dbraw/zinc/10/76/23/557107623.db2.gz LVHLOSRHKACKAG-HXUWFJFHSA-N 2 2 442.526 2.300 50 0 IEAALP O=c1occ(C[NH+]2CCCCC2)c(O)c1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000101412372 557284356 /nfs/dbraw/zinc/28/43/56/557284356.db2.gz RISYGLCKDWBNRU-UHFFFAOYSA-N 2 2 441.528 2.378 50 0 IEAALP CC[NH+]1CCN(c2ncc3c(n2)CC[N@@H+](Cc2cc(OC)c(OC)cc2OC)C3)CC1 ZINC000015779432 568824716 /nfs/dbraw/zinc/82/47/16/568824716.db2.gz PAIUSLKBIWAAPR-UHFFFAOYSA-N 2 2 427.549 2.203 50 0 IEAALP CC[NH+]1CCN(c2ncc3c(n2)CC[N@H+](Cc2cc(OC)c(OC)cc2OC)C3)CC1 ZINC000015779432 568824718 /nfs/dbraw/zinc/82/47/18/568824718.db2.gz PAIUSLKBIWAAPR-UHFFFAOYSA-N 2 2 427.549 2.203 50 0 IEAALP Cn1cc(C[N@@H+]2CCCN(C(=O)Nc3ccc(CC[NH+]4CCOCC4)cc3)CC2)cn1 ZINC000079110601 569326059 /nfs/dbraw/zinc/32/60/59/569326059.db2.gz KCBOLVJOJBACTB-UHFFFAOYSA-N 2 2 426.565 2.035 50 0 IEAALP Cn1cc(C[N@H+]2CCCN(C(=O)Nc3ccc(CC[NH+]4CCOCC4)cc3)CC2)cn1 ZINC000079110601 569326060 /nfs/dbraw/zinc/32/60/60/569326060.db2.gz KCBOLVJOJBACTB-UHFFFAOYSA-N 2 2 426.565 2.035 50 0 IEAALP C[NH+]1CCN(C(=O)c2cccc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2)CC1 ZINC000096281080 569389767 /nfs/dbraw/zinc/38/97/67/569389767.db2.gz CWCHAOPMGISBTQ-UHFFFAOYSA-N 2 2 436.556 2.121 50 0 IEAALP CC[N@@H+](CC(=O)NCC1([NH+]2CCOCC2)CCCCC1)C[C@@H]1COc2ccccc2O1 ZINC000031174150 569454313 /nfs/dbraw/zinc/45/43/13/569454313.db2.gz BEIWFNSHWQCLGM-HXUWFJFHSA-N 2 2 431.577 2.300 50 0 IEAALP CC[N@H+](CC(=O)NCC1([NH+]2CCOCC2)CCCCC1)C[C@@H]1COc2ccccc2O1 ZINC000031174150 569454314 /nfs/dbraw/zinc/45/43/14/569454314.db2.gz BEIWFNSHWQCLGM-HXUWFJFHSA-N 2 2 431.577 2.300 50 0 IEAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)Cc3cccnc3)cc2OC)CC1 ZINC000020995722 521686540 /nfs/dbraw/zinc/68/65/40/521686540.db2.gz OCMRXBHYOKHBOM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@@H+](C)Cc3cccnc3)cc2OC)CC1 ZINC000020995722 521686542 /nfs/dbraw/zinc/68/65/42/521686542.db2.gz OCMRXBHYOKHBOM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)Cc3cccnc3)cc2OC)CC1 ZINC000020995722 521686547 /nfs/dbraw/zinc/68/65/47/521686547.db2.gz OCMRXBHYOKHBOM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)Cc3cccnc3)cc2OC)CC1 ZINC000020995722 521686550 /nfs/dbraw/zinc/68/65/50/521686550.db2.gz OCMRXBHYOKHBOM-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)Cc3nc(C)cs3)cc2OC)CC1 ZINC000020777578 521687151 /nfs/dbraw/zinc/68/71/51/521687151.db2.gz YZDTXHXHDJHZNQ-FQEVSTJZSA-N 2 2 448.633 2.469 50 0 IEAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@@H+](C)Cc3nc(C)cs3)cc2OC)CC1 ZINC000020777578 521687152 /nfs/dbraw/zinc/68/71/52/521687152.db2.gz YZDTXHXHDJHZNQ-FQEVSTJZSA-N 2 2 448.633 2.469 50 0 IEAALP Cc1ccnc(N2CCC[C@H](C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)n1 ZINC000035454307 525666588 /nfs/dbraw/zinc/66/65/88/525666588.db2.gz VHUZZJKGXHJIFR-NRFANRHFSA-N 2 2 428.625 2.458 50 0 IEAALP Cc1[nH+]c2ccccn2c1CN(C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CCCc1ccccc1 ZINC000012431988 527176080 /nfs/dbraw/zinc/17/60/80/527176080.db2.gz RHXVGCGEXFCJMX-OAQYLSRUSA-N 2 2 433.556 2.424 50 0 IEAALP Cc1[nH+]c2ccccn2c1CN(C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1 ZINC000012431988 527176085 /nfs/dbraw/zinc/17/60/85/527176085.db2.gz RHXVGCGEXFCJMX-OAQYLSRUSA-N 2 2 433.556 2.424 50 0 IEAALP CCCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677834 555796161 /nfs/dbraw/zinc/79/61/61/555796161.db2.gz APONMKSOXNTZCW-NRFANRHFSA-N 2 2 447.624 2.044 50 0 IEAALP COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(-n4cc[nH+]c4C)nc[nH+]3)CC2)cc1C ZINC000067604922 556844115 /nfs/dbraw/zinc/84/41/15/556844115.db2.gz GXSRKANILGJANX-UHFFFAOYSA-N 2 2 442.545 2.107 50 0 IEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)[nH+]1 ZINC000067621307 556844770 /nfs/dbraw/zinc/84/47/70/556844770.db2.gz KGYXGOVBDYWFIH-UHFFFAOYSA-N 2 2 431.491 2.169 50 0 IEAALP Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4cccc(C)c4)CC3)[nH+]c(C)n2)c1C ZINC000072446906 556973470 /nfs/dbraw/zinc/97/34/70/556973470.db2.gz WETQNZSBDDNXKO-UHFFFAOYSA-N 2 2 426.546 2.407 50 0 IEAALP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000023701497 557107665 /nfs/dbraw/zinc/10/76/65/557107665.db2.gz LVHLOSRHKACKAG-FQEVSTJZSA-N 2 2 442.526 2.300 50 0 IEAALP CC(C)C[N@H+]1CCO[C@@H](CNC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000023701497 557107668 /nfs/dbraw/zinc/10/76/68/557107668.db2.gz LVHLOSRHKACKAG-FQEVSTJZSA-N 2 2 442.526 2.300 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)CCC3CCOCC3)cc2OC)CC1 ZINC000022913249 521684879 /nfs/dbraw/zinc/68/48/79/521684879.db2.gz KNYOGJHNPOEOSG-HSZRJFAPSA-N 2 2 449.636 2.321 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)CCC3CCOCC3)cc2OC)CC1 ZINC000022913249 521684882 /nfs/dbraw/zinc/68/48/82/521684882.db2.gz KNYOGJHNPOEOSG-HSZRJFAPSA-N 2 2 449.636 2.321 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)CCC3CCOCC3)cc2OC)CC1 ZINC000022913253 521686765 /nfs/dbraw/zinc/68/67/65/521686765.db2.gz KNYOGJHNPOEOSG-QHCPKHFHSA-N 2 2 449.636 2.321 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)CCC3CCOCC3)cc2OC)CC1 ZINC000022913253 521686767 /nfs/dbraw/zinc/68/67/67/521686767.db2.gz KNYOGJHNPOEOSG-QHCPKHFHSA-N 2 2 449.636 2.321 50 0 IEAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)Cc3ccccn3)cc2OC)CC1 ZINC000020909243 521686892 /nfs/dbraw/zinc/68/68/92/521686892.db2.gz JFRPBJZZPMITAV-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@@H+](C)Cc3ccccn3)cc2OC)CC1 ZINC000020909243 521686896 /nfs/dbraw/zinc/68/68/96/521686896.db2.gz JFRPBJZZPMITAV-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)Cc3ccccn3)cc2OC)CC1 ZINC000020909243 521686897 /nfs/dbraw/zinc/68/68/97/521686897.db2.gz JFRPBJZZPMITAV-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)Cc3ccccn3)cc2OC)CC1 ZINC000020909243 521686900 /nfs/dbraw/zinc/68/69/00/521686900.db2.gz JFRPBJZZPMITAV-QFIPXVFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[NH+]1CCN(c2ncc3c(n2)CC[N@@H+](Cc2ccc(OC)c(OC)c2OC)C3)CC1 ZINC000021039357 521701513 /nfs/dbraw/zinc/70/15/13/521701513.db2.gz WGXAHXFFCJWEJO-UHFFFAOYSA-N 2 2 427.549 2.203 50 0 IEAALP CC[NH+]1CCN(c2ncc3c(n2)CC[N@H+](Cc2ccc(OC)c(OC)c2OC)C3)CC1 ZINC000021039357 521701517 /nfs/dbraw/zinc/70/15/17/521701517.db2.gz WGXAHXFFCJWEJO-UHFFFAOYSA-N 2 2 427.549 2.203 50 0 IEAALP CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1C[NH2+]CCCn1cc[nH+]c1 ZINC000011911674 556375243 /nfs/dbraw/zinc/37/52/43/556375243.db2.gz RHIBTMDZDYAJPM-UHFFFAOYSA-N 2 2 434.500 2.277 50 0 IEAALP O=C(CC[C@H]1CCCN(C(=O)C[NH+]2CCCCC2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000014967084 556465802 /nfs/dbraw/zinc/46/58/02/556465802.db2.gz WBVMCHXBTSPAPM-OAQYLSRUSA-N 2 2 427.593 2.235 50 0 IEAALP Cc1[nH+]ccn1-c1cc(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3C)CC2)[nH+]cn1 ZINC000067601831 556843322 /nfs/dbraw/zinc/84/33/22/556843322.db2.gz FFUKXYZHIRKBOB-UHFFFAOYSA-N 2 2 426.546 2.407 50 0 IEAALP C[NH+]1CCN(c2cc(N3CCN(C(=O)Nc4ccc(F)c(Cl)c4)CC3)[nH+]cn2)CC1 ZINC000072116043 556897821 /nfs/dbraw/zinc/89/78/21/556897821.db2.gz HSTCNTRDGHOUHG-UHFFFAOYSA-N 2 2 433.919 2.375 50 0 IEAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)Cc3csc(C)n3)cc2OC)CC1 ZINC000019794826 556915984 /nfs/dbraw/zinc/91/59/84/556915984.db2.gz YUVBSICHQKJESN-OAQYLSRUSA-N 2 2 448.633 2.469 50 0 IEAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3csc(C)n3)cc2OC)CC1 ZINC000019794826 556915986 /nfs/dbraw/zinc/91/59/86/556915986.db2.gz YUVBSICHQKJESN-OAQYLSRUSA-N 2 2 448.633 2.469 50 0 IEAALP Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)[nH+]c(C)n2)c1C ZINC000072438026 556973015 /nfs/dbraw/zinc/97/30/15/556973015.db2.gz BQSXECCUVMURHY-UHFFFAOYSA-N 2 2 448.499 2.377 50 0 IEAALP C[NH+]1CCN(S(=O)(=O)c2ccc(NC3CC[NH+](Cc4ccccc4)CC3)nc2)CC1 ZINC000023709327 557109110 /nfs/dbraw/zinc/10/91/10/557109110.db2.gz IRBZQFXFEADINZ-UHFFFAOYSA-N 2 2 429.590 2.094 50 0 IEAALP O[C@H](COc1cccc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)c1)C[NH+]1CCOCC1 ZINC000020406348 569363878 /nfs/dbraw/zinc/36/38/78/569363878.db2.gz CVDONCXDFGWSON-DEOSSOPVSA-N 2 2 443.563 2.215 50 0 IEAALP CCOC(=O)C[C@@H]1CCCC[N@@H+]1Cc1c(C(=O)N2CCC[NH+](C)CC2)nc2sccn12 ZINC000012302145 520852037 /nfs/dbraw/zinc/85/20/37/520852037.db2.gz MDKGVLBANXSNCE-KRWDZBQOSA-N 2 2 447.605 2.481 50 0 IEAALP CCOC(=O)C[C@@H]1CCCC[N@H+]1Cc1c(C(=O)N2CCC[NH+](C)CC2)nc2sccn12 ZINC000012302145 520852046 /nfs/dbraw/zinc/85/20/46/520852046.db2.gz MDKGVLBANXSNCE-KRWDZBQOSA-N 2 2 447.605 2.481 50 0 IEAALP CCOC(=O)C[C@@H]1CCCC[NH+]1Cc1c(C(=O)N2CCC[N@H+](C)CC2)nc2sccn12 ZINC000012302145 520852056 /nfs/dbraw/zinc/85/20/56/520852056.db2.gz MDKGVLBANXSNCE-KRWDZBQOSA-N 2 2 447.605 2.481 50 0 IEAALP CCOC(=O)C[C@@H]1CCCC[NH+]1Cc1c(C(=O)N2CCC[N@@H+](C)CC2)nc2sccn12 ZINC000012302145 520852060 /nfs/dbraw/zinc/85/20/60/520852060.db2.gz MDKGVLBANXSNCE-KRWDZBQOSA-N 2 2 447.605 2.481 50 0 IEAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)Cc3ncccc3C)cc2OC)CC1 ZINC000020541721 521685344 /nfs/dbraw/zinc/68/53/44/521685344.db2.gz TYUOFHZVBPEJRA-JOCHJYFZSA-N 2 2 442.604 2.408 50 0 IEAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3ncccc3C)cc2OC)CC1 ZINC000020541721 521685347 /nfs/dbraw/zinc/68/53/47/521685347.db2.gz TYUOFHZVBPEJRA-JOCHJYFZSA-N 2 2 442.604 2.408 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)Cc3ncccc3C)cc2OC)CC1 ZINC000020541721 521685350 /nfs/dbraw/zinc/68/53/50/521685350.db2.gz TYUOFHZVBPEJRA-JOCHJYFZSA-N 2 2 442.604 2.408 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3ncccc3C)cc2OC)CC1 ZINC000020541721 521685351 /nfs/dbraw/zinc/68/53/51/521685351.db2.gz TYUOFHZVBPEJRA-JOCHJYFZSA-N 2 2 442.604 2.408 50 0 IEAALP Cc1ccnc(N2CCC[C@@H](C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)n1 ZINC000035454311 525668412 /nfs/dbraw/zinc/66/84/12/525668412.db2.gz VHUZZJKGXHJIFR-OAQYLSRUSA-N 2 2 428.625 2.458 50 0 IEAALP Cc1[nH+]c2ccccn2c1CN(C)C(=O)C[C@H]1C(=O)NCC[N@H+]1CCCc1ccccc1 ZINC000012431987 527176671 /nfs/dbraw/zinc/17/66/71/527176671.db2.gz RHXVGCGEXFCJMX-NRFANRHFSA-N 2 2 433.556 2.424 50 0 IEAALP Cc1[nH+]c2ccccn2c1CN(C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1 ZINC000012431987 527176680 /nfs/dbraw/zinc/17/66/80/527176680.db2.gz RHXVGCGEXFCJMX-NRFANRHFSA-N 2 2 433.556 2.424 50 0 IEAALP Cn1cc(CCNC(=O)c2cccc(OC3CC[NH+](C4CC[NH+](C)CC4)CC3)c2)cn1 ZINC000020652714 527193456 /nfs/dbraw/zinc/19/34/56/527193456.db2.gz BSNSVJMKDLIOLG-UHFFFAOYSA-N 2 2 425.577 2.330 50 0 IEAALP Cc1[nH+]ccn1-c1cc(NCCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)[nH+]cn1 ZINC000035598183 527368947 /nfs/dbraw/zinc/36/89/47/527368947.db2.gz UTIQQKCYEYEWRA-UHFFFAOYSA-N 2 2 426.424 2.380 50 0 IEAALP C[NH+](C)CC(C)(C)C[NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000058449063 556789156 /nfs/dbraw/zinc/78/91/56/556789156.db2.gz WANZYSOLKRLPEX-UHFFFAOYSA-N 2 2 431.002 2.240 50 0 IEAALP CC(=O)N1CCC([N@@H+]2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)CC1 ZINC000019607141 556831205 /nfs/dbraw/zinc/83/12/05/556831205.db2.gz AYPCYGBBBDAXDM-JOCHJYFZSA-N 2 2 428.577 2.008 50 0 IEAALP CC(=O)N1CCC([N@H+]2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)CC1 ZINC000019607141 556831206 /nfs/dbraw/zinc/83/12/06/556831206.db2.gz AYPCYGBBBDAXDM-JOCHJYFZSA-N 2 2 428.577 2.008 50 0 IEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1cccc(C)c1)CC2 ZINC000020203227 556998013 /nfs/dbraw/zinc/99/80/13/556998013.db2.gz SRAFGTCAOPAJRQ-UHFFFAOYSA-N 2 2 449.555 2.240 50 0 IEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1cccc(C)c1)CC2 ZINC000020203227 556998014 /nfs/dbraw/zinc/99/80/14/556998014.db2.gz SRAFGTCAOPAJRQ-UHFFFAOYSA-N 2 2 449.555 2.240 50 0 IEAALP COc1ccccc1N1CC[NH+](Cc2c(O)c(C[NH+]3CCSCC3)coc2=O)CC1 ZINC000101373989 557281141 /nfs/dbraw/zinc/28/11/41/557281141.db2.gz WUELFHLOYQLTQT-UHFFFAOYSA-N 2 2 431.558 2.225 50 0 IEAALP COc1ccc(C[NH2+]Cc2cc(F)ccc2F)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000023373581 568613840 /nfs/dbraw/zinc/61/38/40/568613840.db2.gz JJUODNKQMYFKSV-FQEVSTJZSA-N 2 2 435.515 2.250 50 0 IEAALP COc1ccc(C[NH2+]Cc2cc(F)ccc2F)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000023373581 568613844 /nfs/dbraw/zinc/61/38/44/568613844.db2.gz JJUODNKQMYFKSV-FQEVSTJZSA-N 2 2 435.515 2.250 50 0 IEAALP COc1ccccc1N1CC[NH+](Cc2c(O)c(=O)cc(C[NH+]3CCCCC3)n2C)CC1 ZINC000095476424 569373055 /nfs/dbraw/zinc/37/30/55/569373055.db2.gz PFDGOQFSNQGVDU-UHFFFAOYSA-N 2 2 426.561 2.408 50 0 IEAALP CC[NH+](CC)CCN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)C1CCC1)CC2 ZINC000096210938 569386571 /nfs/dbraw/zinc/38/65/71/569386571.db2.gz PTXBXKAWIPESHU-QFIPXVFZSA-N 2 2 426.605 2.490 50 0 IEAALP COc1cc(C[N@@H+]2CCc3nc(N4CCCC4)nc(N4CC[NH+](C)CC4)c3C2)ccc1O ZINC000096281815 569390021 /nfs/dbraw/zinc/39/00/21/569390021.db2.gz KYOBGFXPZKZDNS-UHFFFAOYSA-N 2 2 438.576 2.101 50 0 IEAALP COc1cc(C[N@H+]2CCc3nc(N4CCCC4)nc(N4CC[NH+](C)CC4)c3C2)ccc1O ZINC000096281815 569390022 /nfs/dbraw/zinc/39/00/22/569390022.db2.gz KYOBGFXPZKZDNS-UHFFFAOYSA-N 2 2 438.576 2.101 50 0 IEAALP O=C1C2=C(C(c3ccccc3)=[NH+]CCN2)[C@@H](c2ccc(F)cc2)N1CC[NH+]1CCOCC1 ZINC000096319573 569393971 /nfs/dbraw/zinc/39/39/71/569393971.db2.gz PNBVAMVTDGOGIT-XMMPIXPASA-N 2 2 434.515 2.388 50 0 IEAALP CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2CCCCC2)cc1 ZINC000012574471 520974629 /nfs/dbraw/zinc/97/46/29/520974629.db2.gz SXKQVQOOLFQPAX-HSZRJFAPSA-N 2 2 444.620 2.499 50 0 IEAALP CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2CCCCC2)cc1 ZINC000012574471 520974640 /nfs/dbraw/zinc/97/46/40/520974640.db2.gz SXKQVQOOLFQPAX-HSZRJFAPSA-N 2 2 444.620 2.499 50 0 IEAALP CC1CC[NH+](Cc2nnnn2CCCC(=O)N[C@H](Cn2cc[nH+]c2)c2ccccc2)CC1 ZINC000012306665 521028229 /nfs/dbraw/zinc/02/82/29/521028229.db2.gz KKMKMUJYGZYRBW-OAQYLSRUSA-N 2 2 436.564 2.439 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]Cc3cccc(OC)c3)cc2OC)CC1 ZINC000020776485 521684520 /nfs/dbraw/zinc/68/45/20/521684520.db2.gz HNRYTFFGTBLGRJ-JOCHJYFZSA-N 2 2 443.588 2.371 50 0 IEAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)Cc3cccnc3)cc2OC)CC1 ZINC000020995718 521685422 /nfs/dbraw/zinc/68/54/22/521685422.db2.gz OCMRXBHYOKHBOM-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3cccnc3)cc2OC)CC1 ZINC000020995718 521685424 /nfs/dbraw/zinc/68/54/24/521685424.db2.gz OCMRXBHYOKHBOM-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)Cc3cccnc3)cc2OC)CC1 ZINC000020995718 521685426 /nfs/dbraw/zinc/68/54/26/521685426.db2.gz OCMRXBHYOKHBOM-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3cccnc3)cc2OC)CC1 ZINC000020995718 521685429 /nfs/dbraw/zinc/68/54/29/521685429.db2.gz OCMRXBHYOKHBOM-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCc3cccc(C)n3)cc2OC)CC1 ZINC000022914312 521686595 /nfs/dbraw/zinc/68/65/95/521686595.db2.gz FAMMVDSZCBWDDA-QHCPKHFHSA-N 2 2 442.604 2.108 50 0 IEAALP COc1ccc(C[N@H+](C)Cc2ccc(F)cc2)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020514673 524007280 /nfs/dbraw/zinc/00/72/80/524007280.db2.gz ZEISMTVWPNZWAO-JOCHJYFZSA-N 2 2 431.552 2.453 50 0 IEAALP COc1ccc(C[N@@H+](C)Cc2ccc(F)cc2)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020514673 524007284 /nfs/dbraw/zinc/00/72/84/524007284.db2.gz ZEISMTVWPNZWAO-JOCHJYFZSA-N 2 2 431.552 2.453 50 0 IEAALP COc1ccc(C[N@H+](C)Cc2ccc(F)cc2)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020514673 524007289 /nfs/dbraw/zinc/00/72/89/524007289.db2.gz ZEISMTVWPNZWAO-JOCHJYFZSA-N 2 2 431.552 2.453 50 0 IEAALP COc1ccc(C[N@@H+](C)Cc2ccc(F)cc2)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000020514673 524007292 /nfs/dbraw/zinc/00/72/92/524007292.db2.gz ZEISMTVWPNZWAO-JOCHJYFZSA-N 2 2 431.552 2.453 50 0 IEAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1CCc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000011661539 556343154 /nfs/dbraw/zinc/34/31/54/556343154.db2.gz GRYITWFBBIITRR-VISBSAOHSA-N 2 2 446.595 2.277 50 0 IEAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000011661539 556343158 /nfs/dbraw/zinc/34/31/58/556343158.db2.gz GRYITWFBBIITRR-VISBSAOHSA-N 2 2 446.595 2.277 50 0 IEAALP CCn1ccnc1C[N@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCSCC2)c(OC)c1 ZINC000011663647 556344783 /nfs/dbraw/zinc/34/47/83/556344783.db2.gz GVGMLAUZBDKXOR-LJQANCHMSA-N 2 2 434.606 2.332 50 0 IEAALP CCn1ccnc1C[N@@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCSCC2)c(OC)c1 ZINC000011663647 556344786 /nfs/dbraw/zinc/34/47/86/556344786.db2.gz GVGMLAUZBDKXOR-LJQANCHMSA-N 2 2 434.606 2.332 50 0 IEAALP CCn1cc[nH+]c1CN(C)Cc1ccc(OC[C@H](O)C[NH+]2CCSCC2)c(OC)c1 ZINC000011663647 556344790 /nfs/dbraw/zinc/34/47/90/556344790.db2.gz GVGMLAUZBDKXOR-LJQANCHMSA-N 2 2 434.606 2.332 50 0 IEAALP COc1ccc(Cl)cc1C(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000033014177 556552927 /nfs/dbraw/zinc/55/29/27/556552927.db2.gz UMXMWNBHOVFBFK-UHFFFAOYSA-N 2 2 444.967 2.161 50 0 IEAALP COc1cc(C[NH+]2CCN(c3ccccc3)CC2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000039371943 556628510 /nfs/dbraw/zinc/62/85/10/556628510.db2.gz IROJFWWZNUXYAO-QHCPKHFHSA-N 2 2 441.572 2.089 50 0 IEAALP C[N@H+](C[C@@H](NC(=O)CNC(=O)Cc1cccc(F)c1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058196275 556770567 /nfs/dbraw/zinc/77/05/67/556770567.db2.gz BAHNYQQEUWFJRR-HSZRJFAPSA-N 2 2 440.563 2.368 50 0 IEAALP C[N@@H+](C[C@@H](NC(=O)CNC(=O)Cc1cccc(F)c1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058196275 556770571 /nfs/dbraw/zinc/77/05/71/556770571.db2.gz BAHNYQQEUWFJRR-HSZRJFAPSA-N 2 2 440.563 2.368 50 0 IEAALP C[NH+]1CCN(c2cc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)[nH+]cn2)CC1 ZINC000072140605 556899409 /nfs/dbraw/zinc/89/94/09/556899409.db2.gz BQPACSOCJIRFTH-UHFFFAOYSA-N 2 2 434.466 2.210 50 0 IEAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)Cc3csc(C)n3)cc2OC)CC1 ZINC000019794827 556915897 /nfs/dbraw/zinc/91/58/97/556915897.db2.gz YUVBSICHQKJESN-NRFANRHFSA-N 2 2 448.633 2.469 50 0 IEAALP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@@H+](C)Cc3csc(C)n3)cc2OC)CC1 ZINC000019794827 556915898 /nfs/dbraw/zinc/91/58/98/556915898.db2.gz YUVBSICHQKJESN-NRFANRHFSA-N 2 2 448.633 2.469 50 0 IEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)[nH+]1 ZINC000082230366 557061451 /nfs/dbraw/zinc/06/14/51/557061451.db2.gz RHMRUWQRKPNDQG-UHFFFAOYSA-N 2 2 428.968 2.082 50 0 IEAALP C[NH+]1CCN(S(=O)(=O)c2ccc(NC3CC[NH+](Cc4ccc(F)cc4)CC3)nc2)CC1 ZINC000048326547 557068747 /nfs/dbraw/zinc/06/87/47/557068747.db2.gz UFYORCGUIVQLFY-UHFFFAOYSA-N 2 2 447.580 2.233 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)Cc3ccncc3C)cc2OC)CC1 ZINC000023375396 557088657 /nfs/dbraw/zinc/08/86/57/557088657.db2.gz ZOMHTUKQFXNCRW-HSZRJFAPSA-N 2 2 442.604 2.408 50 0 IEAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3ccncc3C)cc2OC)CC1 ZINC000023375396 557088658 /nfs/dbraw/zinc/08/86/58/557088658.db2.gz ZOMHTUKQFXNCRW-HSZRJFAPSA-N 2 2 442.604 2.408 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](CC)Cc3ccncc3)cc2OC)CC1 ZINC000023374953 568614012 /nfs/dbraw/zinc/61/40/12/568614012.db2.gz LWZRSPWMTLHRAK-QHCPKHFHSA-N 2 2 442.604 2.490 50 0 IEAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](CC)Cc3ccncc3)cc2OC)CC1 ZINC000023374953 568614014 /nfs/dbraw/zinc/61/40/14/568614014.db2.gz LWZRSPWMTLHRAK-QHCPKHFHSA-N 2 2 442.604 2.490 50 0 IEAALP C[NH+](C)[C@H](CNC(=O)[C@@H]1CCC[C@@H]1C(=O)NC[C@@H](c1ccco1)[NH+](C)C)c1ccco1 ZINC000089312176 568920854 /nfs/dbraw/zinc/92/08/54/568920854.db2.gz HIEQUCNLCFMRND-QGFMHUBQSA-N 2 2 430.549 2.427 50 0 IEAALP C[NH+](C)[C@H](CNC(=O)[C@@H]1CCC[C@H]1C(=O)NC[C@H](c1ccco1)[NH+](C)C)c1ccco1 ZINC000252477055 569185912 /nfs/dbraw/zinc/18/59/12/569185912.db2.gz HIEQUCNLCFMRND-NCXUSEDFSA-N 2 2 430.549 2.427 50 0 IEAALP CC[N@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019224508 569316457 /nfs/dbraw/zinc/31/64/57/569316457.db2.gz SIILEJXBKDUCJS-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019224508 569316458 /nfs/dbraw/zinc/31/64/58/569316458.db2.gz SIILEJXBKDUCJS-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019224508 569316459 /nfs/dbraw/zinc/31/64/59/569316459.db2.gz SIILEJXBKDUCJS-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000019224508 569316460 /nfs/dbraw/zinc/31/64/60/569316460.db2.gz SIILEJXBKDUCJS-JOCHJYFZSA-N 2 2 428.577 2.099 50 0 IEAALP CN(CCn1cc[nH+]c1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000020535219 523007121 /nfs/dbraw/zinc/00/71/21/523007121.db2.gz HNPJOKCUEHKOOQ-HSZRJFAPSA-N 2 2 431.540 2.399 50 0 IEAALP CN(CCn1cc[nH+]c1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000020535219 523007130 /nfs/dbraw/zinc/00/71/30/523007130.db2.gz HNPJOKCUEHKOOQ-HSZRJFAPSA-N 2 2 431.540 2.399 50 0 IEAALP CC[C@H](C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)N1c2cc(C)nn2CCC1=O ZINC000020943674 523774052 /nfs/dbraw/zinc/77/40/52/523774052.db2.gz MAMVTKRZMPJQMH-OAQYLSRUSA-N 2 2 444.624 2.163 50 0 IEAALP COc1ccc(C[N@H+](C)Cc2ccncc2C)cc1OC[C@@H](O)C[NH+]1CCCN(C)CC1 ZINC000020514252 524005729 /nfs/dbraw/zinc/00/57/29/524005729.db2.gz OCJJHKZUNLPZTP-QHCPKHFHSA-N 2 2 442.604 2.408 50 0 IEAALP COc1ccc(C[N@@H+](C)Cc2ccncc2C)cc1OC[C@@H](O)C[NH+]1CCCN(C)CC1 ZINC000020514252 524005733 /nfs/dbraw/zinc/00/57/33/524005733.db2.gz OCJJHKZUNLPZTP-QHCPKHFHSA-N 2 2 442.604 2.408 50 0 IEAALP COc1ccc(C[NH+](C)Cc2ccncc2C)cc1OC[C@@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000020514252 524005740 /nfs/dbraw/zinc/00/57/40/524005740.db2.gz OCJJHKZUNLPZTP-QHCPKHFHSA-N 2 2 442.604 2.408 50 0 IEAALP COc1ccc(C[NH+](C)Cc2ccncc2C)cc1OC[C@@H](O)C[N@H+]1CCCN(C)CC1 ZINC000020514252 524005743 /nfs/dbraw/zinc/00/57/43/524005743.db2.gz OCJJHKZUNLPZTP-QHCPKHFHSA-N 2 2 442.604 2.408 50 0 IEAALP COc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)C[N@H+](C)Cc3cccnc3)C2)CC1 ZINC000012308130 524562662 /nfs/dbraw/zinc/56/26/62/524562662.db2.gz YGVIIIXDILJCDX-QFIPXVFZSA-N 2 2 437.588 2.335 50 0 IEAALP COc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)C[N@@H+](C)Cc3cccnc3)C2)CC1 ZINC000012308130 524562671 /nfs/dbraw/zinc/56/26/71/524562671.db2.gz YGVIIIXDILJCDX-QFIPXVFZSA-N 2 2 437.588 2.335 50 0 IEAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000012300744 527099563 /nfs/dbraw/zinc/09/95/63/527099563.db2.gz WSIUACQWYKMTCS-XMMPIXPASA-N 2 2 445.567 2.412 50 0 IEAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000012300744 527099571 /nfs/dbraw/zinc/09/95/71/527099571.db2.gz WSIUACQWYKMTCS-XMMPIXPASA-N 2 2 445.567 2.412 50 0 IEAALP O=C(C[C@H]1C(=O)NCC[N@H+]1CCc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000011661538 556343064 /nfs/dbraw/zinc/34/30/64/556343064.db2.gz GRYITWFBBIITRR-FRHHVXPKSA-N 2 2 446.595 2.277 50 0 IEAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000011661538 556343066 /nfs/dbraw/zinc/34/30/66/556343066.db2.gz GRYITWFBBIITRR-FRHHVXPKSA-N 2 2 446.595 2.277 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[NH+](C)CC2)[N@H+](Cc2ccccc2F)C1 ZINC000011789666 556354984 /nfs/dbraw/zinc/35/49/84/556354984.db2.gz IEWCCQNGUGJYGX-QUCCMNQESA-N 2 2 431.581 2.459 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[NH+](C)CC2)[N@@H+](Cc2ccccc2F)C1 ZINC000011789666 556354987 /nfs/dbraw/zinc/35/49/87/556354987.db2.gz IEWCCQNGUGJYGX-QUCCMNQESA-N 2 2 431.581 2.459 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[N@H+](C)CC2)[NH+](Cc2ccccc2F)C1 ZINC000011789666 556354991 /nfs/dbraw/zinc/35/49/91/556354991.db2.gz IEWCCQNGUGJYGX-QUCCMNQESA-N 2 2 431.581 2.459 50 0 IEAALP Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCC[N@@H+](C)CC2)[NH+](Cc2ccccc2F)C1 ZINC000011789666 556354993 /nfs/dbraw/zinc/35/49/93/556354993.db2.gz IEWCCQNGUGJYGX-QUCCMNQESA-N 2 2 431.581 2.459 50 0 IEAALP O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1cccc2ccccc21)NCc1c[nH+]c2ccccn12 ZINC000011936561 556378695 /nfs/dbraw/zinc/37/86/95/556378695.db2.gz GHLKMDABGQFLMS-QFIPXVFZSA-N 2 2 427.508 2.494 50 0 IEAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc2ccccc21)NCc1c[nH+]c2ccccn12 ZINC000011936561 556378700 /nfs/dbraw/zinc/37/87/00/556378700.db2.gz GHLKMDABGQFLMS-QFIPXVFZSA-N 2 2 427.508 2.494 50 0 IEAALP c1ccc([C@H]2NC3=[NH+]CN(CCC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000020101269 556980366 /nfs/dbraw/zinc/98/03/66/556980366.db2.gz VAUKCDHMTBCLSG-QFIPXVFZSA-N 2 2 431.544 2.302 50 0 IEAALP CC(C)(C)[C@H](CN1CCc2ccccc2C1)[NH2+]CC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000097164296 556994446 /nfs/dbraw/zinc/99/44/46/556994446.db2.gz FUTLPWPLQGPXBL-QFIPXVFZSA-N 2 2 430.637 2.276 50 0 IEAALP COc1cc(C[NH+]2CCN(C(C)=O)CC2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000020207761 556998259 /nfs/dbraw/zinc/99/82/59/556998259.db2.gz BNEJCAKHLRLKCM-JOCHJYFZSA-N 2 2 433.593 2.364 50 0 IEAALP COc1cc(C[NH+]2CCN(C(C)=O)CC2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000020207761 556998262 /nfs/dbraw/zinc/99/82/62/556998262.db2.gz BNEJCAKHLRLKCM-JOCHJYFZSA-N 2 2 433.593 2.364 50 0 IEAALP Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)[nH+]c(C)n2)c1C ZINC000082230375 557061509 /nfs/dbraw/zinc/06/15/09/557061509.db2.gz RZSKZLYRTQCMED-UHFFFAOYSA-N 2 2 430.509 2.238 50 0 IEAALP O=c1occ(C[NH+]2CCSCC2)c(O)c1CN1CC[NH+](CCOc2ccccc2)CC1 ZINC000101410800 557283914 /nfs/dbraw/zinc/28/39/14/557283914.db2.gz CPAPVQLHBBFBEJ-UHFFFAOYSA-N 2 2 445.585 2.091 50 0 IEAALP O=C(COc1coc(C[NH+]2CCCCC2)cc1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000044894186 557540236 /nfs/dbraw/zinc/54/02/36/557540236.db2.gz IEXLXIRRPXTUGG-UHFFFAOYSA-N 2 2 425.529 2.349 50 0 IEAALP C[C@H]1C[C@@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[N@@H+]1Cc1ccccc1 ZINC000079100059 569325522 /nfs/dbraw/zinc/32/55/22/569325522.db2.gz QELNPCHHPKVLMX-SIKLNZKXSA-N 2 2 429.586 2.460 50 0 IEAALP C[C@H]1C[C@@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[N@H+]1Cc1ccccc1 ZINC000079100059 569325523 /nfs/dbraw/zinc/32/55/23/569325523.db2.gz QELNPCHHPKVLMX-SIKLNZKXSA-N 2 2 429.586 2.460 50 0 IEAALP