smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000020649645 195195641 /nfs/dbraw/zinc/19/56/41/195195641.db2.gz SWFARLVAVGTGDX-DHIUTWEWSA-N 2 2 480.565 2.315 50 0 JEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)[nH+]1 ZINC000021794610 195322083 /nfs/dbraw/zinc/32/20/83/195322083.db2.gz YFWANSUERVHVBQ-UHFFFAOYSA-N 2 2 459.392 2.262 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccsc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000012244549 523316672 /nfs/dbraw/zinc/31/66/72/523316672.db2.gz SMNYUEFKRYVABA-QFIPXVFZSA-N 2 2 470.639 2.224 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccsc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000012244549 523316681 /nfs/dbraw/zinc/31/66/81/523316681.db2.gz SMNYUEFKRYVABA-QFIPXVFZSA-N 2 2 470.639 2.224 50 0 JEAALP c1ccc(C[N@@H+]2CCc3c(sc4c3c(NCCC[NH+]3CCOCC3)nc3nnnn34)C2)cc1 ZINC000020517449 526471299 /nfs/dbraw/zinc/47/12/99/526471299.db2.gz HMWRPBDXVZRKCE-UHFFFAOYSA-N 2 2 464.599 2.427 50 0 JEAALP c1ccc(C[N@H+]2CCc3c(sc4c3c(NCCC[NH+]3CCOCC3)nc3nnnn34)C2)cc1 ZINC000020517449 526471304 /nfs/dbraw/zinc/47/13/04/526471304.db2.gz HMWRPBDXVZRKCE-UHFFFAOYSA-N 2 2 464.599 2.427 50 0 JEAALP Cn1nc(C(=O)NCC[NH+]2CCOCC2)c2c1CC[C@H]([NH2+]Cc1cccc(C(F)(F)F)c1)C2 ZINC000014747591 527544942 /nfs/dbraw/zinc/54/49/42/527544942.db2.gz NHWMLUKJIKGUBS-SFHVURJKSA-N 2 2 465.520 2.148 50 0 JEAALP C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[N@H+](Cc4ccc(Cl)cc4)CC3)nc2)CC1 ZINC000009639631 555349152 /nfs/dbraw/zinc/34/91/52/555349152.db2.gz ICLQGQLPNSDMRT-UHFFFAOYSA-N 2 2 464.035 2.383 50 0 JEAALP C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[N@@H+](Cc4ccc(Cl)cc4)CC3)nc2)CC1 ZINC000009639631 555349155 /nfs/dbraw/zinc/34/91/55/555349155.db2.gz ICLQGQLPNSDMRT-UHFFFAOYSA-N 2 2 464.035 2.383 50 0 JEAALP CC1=[NH+]N(CC[NH+]2CCC(Cc3ccccc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C ZINC000010108926 555618762 /nfs/dbraw/zinc/61/87/62/555618762.db2.gz BDMUWUMRKYAJIH-SFHVURJKSA-N 2 2 463.586 2.145 50 0 JEAALP CC1=[NH+]N(CC[NH+]2CCC(Cc3ccccc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C ZINC000010108925 555618839 /nfs/dbraw/zinc/61/88/39/555618839.db2.gz BDMUWUMRKYAJIH-GOSISDBHSA-N 2 2 463.586 2.145 50 0 JEAALP C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3ccccn3)CC2)(c2ccccc2Cl)C1=O ZINC000015000489 555845008 /nfs/dbraw/zinc/84/50/08/555845008.db2.gz RKGLTGYLVSNIIA-AREMUKBSSA-N 2 2 498.027 2.028 50 0 JEAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)[nH+]1 ZINC000017012851 556203061 /nfs/dbraw/zinc/20/30/61/556203061.db2.gz AYNJKSHEURAVNR-UHFFFAOYSA-N 2 2 492.649 2.300 50 0 JEAALP O=c1cc(C[NH+]2CCN(c3ccccc3Cl)CC2)nc(N2CC[NH+](Cc3ccncc3)CC2)[nH]1 ZINC000035926931 569730122 /nfs/dbraw/zinc/73/01/22/569730122.db2.gz JRNUGGXZAHHRQI-UHFFFAOYSA-N 2 2 480.016 2.463 50 0 JEAALP CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCC[NH+]2CCCC2)cn3C2CC2)CC1 ZINC000057476750 195343246 /nfs/dbraw/zinc/34/32/46/195343246.db2.gz QBZZMOVAERZCES-UHFFFAOYSA-N 2 2 455.578 2.443 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](C/C=C/c1ccco1)CC2 ZINC000012245443 522014701 /nfs/dbraw/zinc/01/47/01/522014701.db2.gz ZPXJRCLQKKYDJH-GORDUTHDSA-N 2 2 451.527 2.038 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](C/C=C/c1ccco1)CC2 ZINC000012245443 522014715 /nfs/dbraw/zinc/01/47/15/522014715.db2.gz ZPXJRCLQKKYDJH-GORDUTHDSA-N 2 2 451.527 2.038 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014978984 523318207 /nfs/dbraw/zinc/31/82/07/523318207.db2.gz ICDPOLVBTPMICJ-XMMPIXPASA-N 2 2 482.600 2.302 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014978984 523318212 /nfs/dbraw/zinc/31/82/12/523318212.db2.gz ICDPOLVBTPMICJ-XMMPIXPASA-N 2 2 482.600 2.302 50 0 JEAALP COCC[N@H+](CCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1 ZINC000033266113 523701098 /nfs/dbraw/zinc/70/10/98/523701098.db2.gz KPDBONICYFYTHQ-UHFFFAOYSA-N 2 2 472.615 2.223 50 0 JEAALP COCC[N@@H+](CCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1 ZINC000033266113 523701102 /nfs/dbraw/zinc/70/11/02/523701102.db2.gz KPDBONICYFYTHQ-UHFFFAOYSA-N 2 2 472.615 2.223 50 0 JEAALP C[C@@H]1C[NH+](CCCNC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H](C)O1 ZINC000048353977 524946261 /nfs/dbraw/zinc/94/62/61/524946261.db2.gz KDKUKWWJEXMPEV-QZTJIDSGSA-N 2 2 457.541 2.228 50 0 JEAALP C[C@@H]1C[NH+](CCCNC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H](C)O1 ZINC000048353977 524946270 /nfs/dbraw/zinc/94/62/70/524946270.db2.gz KDKUKWWJEXMPEV-QZTJIDSGSA-N 2 2 457.541 2.228 50 0 JEAALP O=C(NCC[NH+]1CCCCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036255074 526307428 /nfs/dbraw/zinc/30/74/28/526307428.db2.gz UQJLUDWLRXQSAM-XMMPIXPASA-N 2 2 470.614 2.334 50 0 JEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)c3cccc(Br)c3)CC2)[nH+]1 ZINC000021794606 526967809 /nfs/dbraw/zinc/96/78/09/526967809.db2.gz IAANIUFRRCYUBO-UHFFFAOYSA-N 2 2 459.392 2.262 50 0 JEAALP Cn1nc(C(=O)NCC[NH+]2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(C(F)(F)F)c1)C2 ZINC000014747592 527545469 /nfs/dbraw/zinc/54/54/69/527545469.db2.gz NHWMLUKJIKGUBS-GOSISDBHSA-N 2 2 465.520 2.148 50 0 JEAALP C[NH+](C)[C@H](CNC(=O)c1cccc(S(=O)(=O)NC[C@@H](c2ccco2)[NH+](C)C)c1)c1ccco1 ZINC000009595056 555411558 /nfs/dbraw/zinc/41/15/58/555411558.db2.gz BRUKGWFIXJVMSZ-UXHICEINSA-N 2 2 474.583 2.487 50 0 JEAALP CCCCCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCC[NH+]3CCC(C(N)=O)CC3)C2=O)cc1 ZINC000009763597 555489134 /nfs/dbraw/zinc/48/91/34/555489134.db2.gz LDDUKXDWEOBCTF-JOCHJYFZSA-N 2 2 458.603 2.455 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1ccccc1F)CC2 ZINC000019837759 555507780 /nfs/dbraw/zinc/50/77/80/555507780.db2.gz UFNVVVODFFBJNE-UHFFFAOYSA-N 2 2 453.518 2.071 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1ccccc1F)CC2 ZINC000019837759 555507784 /nfs/dbraw/zinc/50/77/84/555507784.db2.gz UFNVVVODFFBJNE-UHFFFAOYSA-N 2 2 453.518 2.071 50 0 JEAALP COc1cccc([C@@]2(CC(=O)N3CC[NH+](Cc4ccsc4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000012035240 555888497 /nfs/dbraw/zinc/88/84/97/555888497.db2.gz XGNSFQXDDKZRES-AREMUKBSSA-N 2 2 498.649 2.050 50 0 JEAALP COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CC[N@H+](Cc1nc3ccccc3n1C)CC2 ZINC000012100331 555907685 /nfs/dbraw/zinc/90/76/85/555907685.db2.gz CIZMFRIFAVKEBS-UHFFFAOYSA-N 2 2 493.608 2.445 50 0 JEAALP COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CC[N@@H+](Cc1nc3ccccc3n1C)CC2 ZINC000012100331 555907691 /nfs/dbraw/zinc/90/76/91/555907691.db2.gz CIZMFRIFAVKEBS-UHFFFAOYSA-N 2 2 493.608 2.445 50 0 JEAALP COc1ccccc1[C@@H]1NC2=[NH+]CN(CCC[NH+]3CCOCC3)CN2c2nc3ccccc3n21 ZINC000012322048 555952053 /nfs/dbraw/zinc/95/20/53/555952053.db2.gz JKDLLXMVDBXVTH-HSZRJFAPSA-N 2 2 461.570 2.310 50 0 JEAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(C(=O)c3ccccc3Br)CC2)[nH+]1 ZINC000017012551 556202476 /nfs/dbraw/zinc/20/24/76/556202476.db2.gz LOYJMVZNWLBHIT-UHFFFAOYSA-N 2 2 459.392 2.262 50 0 JEAALP Cn1nc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020616661 195188445 /nfs/dbraw/zinc/18/84/45/195188445.db2.gz WMACPYHWRXYVLJ-UHFFFAOYSA-N 2 2 486.620 2.336 50 0 JEAALP CC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)CC1 ZINC000021529561 195308362 /nfs/dbraw/zinc/30/83/62/195308362.db2.gz MXYZAPMOVJUMHE-HSZRJFAPSA-N 2 2 497.750 2.132 50 0 JEAALP Cn1ncc2c3ccccc3n(CC(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)c2c1=O ZINC000096399010 130075567 /nfs/dbraw/zinc/07/55/67/130075567.db2.gz HUQALRRGJZSXHK-UHFFFAOYSA-N 2 2 464.614 2.345 50 0 JEAALP C[N@H+]1CC=C(c2noc(CCC(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)n2)CC1 ZINC000033069160 523747368 /nfs/dbraw/zinc/74/73/68/523747368.db2.gz ZSNAOGAKDPSSIA-UHFFFAOYSA-N 2 2 458.994 2.313 50 0 JEAALP C[N@@H+]1CC=C(c2noc(CCC(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)n2)CC1 ZINC000033069160 523747374 /nfs/dbraw/zinc/74/73/74/523747374.db2.gz ZSNAOGAKDPSSIA-UHFFFAOYSA-N 2 2 458.994 2.313 50 0 JEAALP CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2cccc(C(=O)N3CC[NH+](C)CC3)c2)[nH+]1 ZINC000036038540 523794641 /nfs/dbraw/zinc/79/46/41/523794641.db2.gz KEIMTLACVNHAIX-UHFFFAOYSA-N 2 2 482.654 2.387 50 0 JEAALP O=C(CCc1nc(C2=CC[N@H+](Cc3ccc(Cl)cc3)CC2)no1)NCC[NH+]1CCOCC1 ZINC000033069212 526648923 /nfs/dbraw/zinc/64/89/23/526648923.db2.gz UPFZVJKZQXRJDP-UHFFFAOYSA-N 2 2 459.978 2.393 50 0 JEAALP O=C(CCc1nc(C2=CC[N@@H+](Cc3ccc(Cl)cc3)CC2)no1)NCC[NH+]1CCOCC1 ZINC000033069212 526648929 /nfs/dbraw/zinc/64/89/29/526648929.db2.gz UPFZVJKZQXRJDP-UHFFFAOYSA-N 2 2 459.978 2.393 50 0 JEAALP Cc1c(C(=O)NCCC[NH+]2CCOCC2)sc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000009495122 555279538 /nfs/dbraw/zinc/27/95/38/555279538.db2.gz RQBTUHBGXQRQRE-UHFFFAOYSA-N 2 2 481.626 2.173 50 0 JEAALP COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)c(C)o2)cc1OC ZINC000020240703 555736167 /nfs/dbraw/zinc/73/61/67/555736167.db2.gz PLXMIBMZDDXOIH-UHFFFAOYSA-N 2 2 472.586 2.328 50 0 JEAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]CCCn3nnc4ccccc43)CC2)cc1 ZINC000011791368 555827848 /nfs/dbraw/zinc/82/78/48/555827848.db2.gz OIJBRCHSHAKXLC-UHFFFAOYSA-N 2 2 491.640 2.142 50 0 JEAALP CC1CC[NH+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH+]5CCC(C)CC5)C4=O)cc3)C2=O)CC1 ZINC000015821489 556009878 /nfs/dbraw/zinc/00/98/78/556009878.db2.gz QZPAJFNBSJJCKO-SZPZYZBQSA-N 2 2 466.582 2.414 50 0 JEAALP CC(C)(C)NC(=O)C[N@@H+]1CCCN(CC(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)CC1 ZINC000023247976 556034067 /nfs/dbraw/zinc/03/40/67/556034067.db2.gz VHXYXPGYMQXKTH-UHFFFAOYSA-N 2 2 479.669 2.406 50 0 JEAALP CC(C)(C)NC(=O)C[N@H+]1CCCN(CC(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)CC1 ZINC000023247976 556034068 /nfs/dbraw/zinc/03/40/68/556034068.db2.gz VHXYXPGYMQXKTH-UHFFFAOYSA-N 2 2 479.669 2.406 50 0 JEAALP CC(C)(C)NC(=O)CN1CCC[N@H+](CC(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)CC1 ZINC000023247976 556034070 /nfs/dbraw/zinc/03/40/70/556034070.db2.gz VHXYXPGYMQXKTH-UHFFFAOYSA-N 2 2 479.669 2.406 50 0 JEAALP CC(C)(C)NC(=O)CN1CCC[N@@H+](CC(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)CC1 ZINC000023247976 556034072 /nfs/dbraw/zinc/03/40/72/556034072.db2.gz VHXYXPGYMQXKTH-UHFFFAOYSA-N 2 2 479.669 2.406 50 0 JEAALP C[NH+]1CCC(Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC[NH+](C)CC4)c3)cc2)CC1 ZINC000067621570 569688966 /nfs/dbraw/zinc/68/89/66/569688966.db2.gz RRZDEQCLGUSNFM-UHFFFAOYSA-N 2 2 472.611 2.348 50 0 JEAALP O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(O)c1CN1CC[NH+](C2CCOCC2)CC1 ZINC000101374010 569795130 /nfs/dbraw/zinc/79/51/30/569795130.db2.gz JKDQBCPBWORJIW-UHFFFAOYSA-N 2 2 486.588 2.103 50 0 JEAALP COc1cccc([C@]2(CC(=O)N3CC[NH+](Cc4cccs4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299760589 570174538 /nfs/dbraw/zinc/17/45/38/570174538.db2.gz IGBJAZKTHSMCRA-SANMLTNESA-N 2 2 498.649 2.050 50 0 JEAALP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000020649655 195195677 /nfs/dbraw/zinc/19/56/77/195195677.db2.gz SWFARLVAVGTGDX-GOTSBHOMSA-N 2 2 480.565 2.315 50 0 JEAALP CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033605 521412509 /nfs/dbraw/zinc/41/25/09/521412509.db2.gz UECYKWYGEJQJGP-UHFFFAOYSA-N 2 2 485.654 2.237 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccsc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000012244550 523317903 /nfs/dbraw/zinc/31/79/03/523317903.db2.gz SMNYUEFKRYVABA-JOCHJYFZSA-N 2 2 470.639 2.224 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccsc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000012244550 523317914 /nfs/dbraw/zinc/31/79/14/523317914.db2.gz SMNYUEFKRYVABA-JOCHJYFZSA-N 2 2 470.639 2.224 50 0 JEAALP C[N@@H+]1CCc2c(sc3nc(N4CC[NH+](CCO)CC4)n(-c4cccc(Cl)c4)c(=O)c32)C1 ZINC000020358023 523994517 /nfs/dbraw/zinc/99/45/17/523994517.db2.gz COXHJVLRLMJPQF-UHFFFAOYSA-N 2 2 460.003 2.203 50 0 JEAALP C[N@H+]1CCc2c(sc3nc(N4CC[NH+](CCO)CC4)n(-c4cccc(Cl)c4)c(=O)c32)C1 ZINC000020358023 523994522 /nfs/dbraw/zinc/99/45/22/523994522.db2.gz COXHJVLRLMJPQF-UHFFFAOYSA-N 2 2 460.003 2.203 50 0 JEAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[nH+]1 ZINC000064977956 525078415 /nfs/dbraw/zinc/07/84/15/525078415.db2.gz LJCHGEQHKQKVIW-UHFFFAOYSA-N 2 2 466.611 2.201 50 0 JEAALP O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036255986 527670490 /nfs/dbraw/zinc/67/04/90/527670490.db2.gz VMSXACNSHQMEMW-HSZRJFAPSA-N 2 2 477.049 2.495 50 0 JEAALP O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000036256135 527671447 /nfs/dbraw/zinc/67/14/47/527671447.db2.gz JGTIAKWUPJBVRR-HSZRJFAPSA-N 2 2 478.584 2.120 50 0 JEAALP O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000011784855 555816632 /nfs/dbraw/zinc/81/66/32/555816632.db2.gz ZDOUERDCNLMRLT-NRFANRHFSA-N 2 2 476.585 2.245 50 0 JEAALP O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000011912010 555860182 /nfs/dbraw/zinc/86/01/82/555860182.db2.gz PPHKJGDBQKKUNW-QFIPXVFZSA-N 2 2 484.564 2.331 50 0 JEAALP CC[C@H](C[NH+]1CCOCC1)NC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000015726490 555965141 /nfs/dbraw/zinc/96/51/41/555965141.db2.gz LGMYLLMGVCPZPQ-HXUWFJFHSA-N 2 2 487.601 2.193 50 0 JEAALP COc1ccc(C[NH+]2CCN(CC(=O)NCC3([NH+]4CCOCC4)CCCCC3)CC2)cc1F ZINC000022935374 555988235 /nfs/dbraw/zinc/98/82/35/555988235.db2.gz ZRLHJLQZKWYTKB-UHFFFAOYSA-N 2 2 462.610 2.103 50 0 JEAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000015786770 556006401 /nfs/dbraw/zinc/00/64/01/556006401.db2.gz RVYAADHUTMSSAD-UHFFFAOYSA-N 2 2 475.615 2.114 50 0 JEAALP COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](C[C@@H]3CCC[N@H+](C)C3)CC2)cc1OC ZINC000023434144 556057369 /nfs/dbraw/zinc/05/73/69/556057369.db2.gz WIJPHDCDWSUZJT-GOSISDBHSA-N 2 2 451.575 2.272 50 0 JEAALP COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](C[C@@H]3CCC[N@@H+](C)C3)CC2)cc1OC ZINC000023434144 556057373 /nfs/dbraw/zinc/05/73/73/556057373.db2.gz WIJPHDCDWSUZJT-GOSISDBHSA-N 2 2 451.575 2.272 50 0 JEAALP O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000023761305 556087569 /nfs/dbraw/zinc/08/75/69/556087569.db2.gz UODDMUOPFKXOAZ-UHFFFAOYSA-N 2 2 450.583 2.486 50 0 JEAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)[nH+]1 ZINC000017012269 556202415 /nfs/dbraw/zinc/20/24/15/556202415.db2.gz NKEOXTLGZIJBRT-UHFFFAOYSA-N 2 2 459.392 2.262 50 0 JEAALP Cc1nc(N2CC[NH+](C[C@@H](O)CN3CCOCC3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000036340225 569763798 /nfs/dbraw/zinc/76/37/98/569763798.db2.gz NFQMYKQHIJMYEP-OAQYLSRUSA-N 2 2 460.022 2.153 50 0 JEAALP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230138080 570045921 /nfs/dbraw/zinc/04/59/21/570045921.db2.gz LSSUJETVJNYDPK-AHWVRZQESA-N 2 2 482.600 2.146 50 0 JEAALP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230138080 570045922 /nfs/dbraw/zinc/04/59/22/570045922.db2.gz LSSUJETVJNYDPK-AHWVRZQESA-N 2 2 482.600 2.146 50 0 JEAALP COc1cccc([C@@]2(CC(=O)N3CCCC[C@@H]3c3[nH+]ccn3C)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299789226 570176789 /nfs/dbraw/zinc/17/67/89/570176789.db2.gz UPMIBJMBQSLILF-QFQXNSOFSA-N 2 2 481.597 2.131 50 0 JEAALP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000020649652 195195571 /nfs/dbraw/zinc/19/55/71/195195571.db2.gz SWFARLVAVGTGDX-PKTZIBPZSA-N 2 2 480.565 2.315 50 0 JEAALP CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033371 519838755 /nfs/dbraw/zinc/83/87/55/519838755.db2.gz VUBBIAYUCWAGBK-UHFFFAOYSA-N 2 2 485.654 2.408 50 0 JEAALP CNC(=O)c1nn(CCc2ccccc2)c2c1C[C@@H]([NH+]1CCC([NH+]3CCC(O)CC3)CC1)CC2 ZINC000014743820 521927858 /nfs/dbraw/zinc/92/78/58/521927858.db2.gz BWTCHNDTTTYFLZ-QFIPXVFZSA-N 2 2 465.642 2.264 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014978980 523318831 /nfs/dbraw/zinc/31/88/31/523318831.db2.gz ICDPOLVBTPMICJ-DEOSSOPVSA-N 2 2 482.600 2.302 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014978980 523318836 /nfs/dbraw/zinc/31/88/36/523318836.db2.gz ICDPOLVBTPMICJ-DEOSSOPVSA-N 2 2 482.600 2.302 50 0 JEAALP O=C1N[C@@H](Cc2ccccc2)C(=O)N2CC[N@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014748021 527082640 /nfs/dbraw/zinc/08/26/40/527082640.db2.gz YYEHTPMEUIXRET-XZOQPEGZSA-N 2 2 452.624 2.488 50 0 JEAALP O=C1N[C@@H](Cc2ccccc2)C(=O)N2CC[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014748021 527082644 /nfs/dbraw/zinc/08/26/44/527082644.db2.gz YYEHTPMEUIXRET-XZOQPEGZSA-N 2 2 452.624 2.488 50 0 JEAALP C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000011870844 555846676 /nfs/dbraw/zinc/84/66/76/555846676.db2.gz HKJVRLXQSDSFTN-OAHLLOKOSA-N 2 2 474.993 2.238 50 0 JEAALP C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000011870844 555846678 /nfs/dbraw/zinc/84/66/78/555846678.db2.gz HKJVRLXQSDSFTN-OAHLLOKOSA-N 2 2 474.993 2.238 50 0 JEAALP CCOC(=O)c1ccc(C[NH2+]C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)o1 ZINC000015069380 555869113 /nfs/dbraw/zinc/86/91/13/555869113.db2.gz HSQYVFICWKWBDD-UHFFFAOYSA-N 2 2 484.597 2.277 50 0 JEAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)[nH+]1 ZINC000017012434 556202384 /nfs/dbraw/zinc/20/23/84/556202384.db2.gz ZQONTMQALDJQIW-UHFFFAOYSA-N 2 2 459.392 2.262 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1cccc(F)c1)CC2 ZINC000020915770 195246224 /nfs/dbraw/zinc/24/62/24/195246224.db2.gz UWKSQPWSXKPNRA-UHFFFAOYSA-N 2 2 453.518 2.071 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1cccc(F)c1)CC2 ZINC000020915770 195246226 /nfs/dbraw/zinc/24/62/26/195246226.db2.gz UWKSQPWSXKPNRA-UHFFFAOYSA-N 2 2 453.518 2.071 50 0 JEAALP COc1cccc(N2CC[NH+](Cc3cccn3-c3nnc(N4CC[NH+](C)CC4)s3)CC2)c1 ZINC000058000086 195361695 /nfs/dbraw/zinc/36/16/95/195361695.db2.gz PPFHJSPJZMQQGL-UHFFFAOYSA-N 2 2 453.616 2.411 50 0 JEAALP C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3cccnc3)CC2)(c2ccccc2Cl)C1=O ZINC000014881920 521758302 /nfs/dbraw/zinc/75/83/02/521758302.db2.gz FHFRPAQPWBWHPC-SANMLTNESA-N 2 2 498.027 2.028 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)N1CC[NH+](C)CC1)CC[N@@H+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000020450679 522016637 /nfs/dbraw/zinc/01/66/37/522016637.db2.gz WNZJOFZXIJPFBC-UHFFFAOYSA-N 2 2 493.633 2.426 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)N1CC[NH+](C)CC1)CC[N@H+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000020450679 522016643 /nfs/dbraw/zinc/01/66/43/522016643.db2.gz WNZJOFZXIJPFBC-UHFFFAOYSA-N 2 2 493.633 2.426 50 0 JEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[nH+]1 ZINC000065363885 526967731 /nfs/dbraw/zinc/96/77/31/526967731.db2.gz BFONQKVHZFPWRR-UHFFFAOYSA-N 2 2 484.548 2.067 50 0 JEAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1nc(CCS(=O)(=O)c2ccccc2)no1 ZINC000035461632 527659567 /nfs/dbraw/zinc/65/95/67/527659567.db2.gz GHCRLZJBHZUNHB-UHFFFAOYSA-N 2 2 489.642 2.156 50 0 JEAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@H](CN2CCOCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014531284 555818704 /nfs/dbraw/zinc/81/87/04/555818704.db2.gz JYTPLBLDKLJYHX-SHQCIBLASA-N 2 2 480.653 2.059 50 0 JEAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@H](CN2CCOCC2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014531284 555818706 /nfs/dbraw/zinc/81/87/06/555818706.db2.gz JYTPLBLDKLJYHX-SHQCIBLASA-N 2 2 480.653 2.059 50 0 JEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000015069212 555869188 /nfs/dbraw/zinc/86/91/88/555869188.db2.gz DDMZPDNDJPOUPX-HSZRJFAPSA-N 2 2 480.609 2.242 50 0 JEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000015069212 555869189 /nfs/dbraw/zinc/86/91/89/555869189.db2.gz DDMZPDNDJPOUPX-HSZRJFAPSA-N 2 2 480.609 2.242 50 0 JEAALP CC[C@@H](C[NH+]1CCOCC1)NC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 ZINC000015726488 555965182 /nfs/dbraw/zinc/96/51/82/555965182.db2.gz LGMYLLMGVCPZPQ-FQEVSTJZSA-N 2 2 487.601 2.193 50 0 JEAALP O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024856240 556161248 /nfs/dbraw/zinc/16/12/48/556161248.db2.gz UZMHPTRSULTXND-UHFFFAOYSA-N 2 2 450.583 2.486 50 0 JEAALP Cc1ccc(S(=O)(=O)Nc2ccccc2C(N2CC[NH+](C)CC2)N2CC[NH+](C)CC2)cc1 ZINC000019323221 556341282 /nfs/dbraw/zinc/34/12/82/556341282.db2.gz PPMNRZHWKAVNKS-UHFFFAOYSA-N 2 2 457.644 2.289 50 0 JEAALP COc1cc(C[N@@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(N4CCCC4)c3C2)cc(OC)c1 ZINC000034755410 569655742 /nfs/dbraw/zinc/65/57/42/569655742.db2.gz NJLRSPQXPOSLPV-UHFFFAOYSA-N 2 2 452.603 2.404 50 0 JEAALP COc1cc(C[N@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(N4CCCC4)c3C2)cc(OC)c1 ZINC000034755410 569655743 /nfs/dbraw/zinc/65/57/43/569655743.db2.gz NJLRSPQXPOSLPV-UHFFFAOYSA-N 2 2 452.603 2.404 50 0 JEAALP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000035911145 569726347 /nfs/dbraw/zinc/72/63/47/569726347.db2.gz LSSUJETVJNYDPK-AOYPEHQESA-N 2 2 482.600 2.146 50 0 JEAALP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000035911145 569726349 /nfs/dbraw/zinc/72/63/49/569726349.db2.gz LSSUJETVJNYDPK-AOYPEHQESA-N 2 2 482.600 2.146 50 0 JEAALP O=C(/C=C/c1ccccc1)N1CC[NH+]([C@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1 ZINC000036256040 569758850 /nfs/dbraw/zinc/75/88/50/569758850.db2.gz DWDONWSGMNHJTD-GIPLCNRYSA-N 2 2 468.642 2.241 50 0 JEAALP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000169678858 569869347 /nfs/dbraw/zinc/86/93/47/569869347.db2.gz LSSUJETVJNYDPK-AZGAKELHSA-N 2 2 482.600 2.146 50 0 JEAALP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000169678858 569869348 /nfs/dbraw/zinc/86/93/48/569869348.db2.gz LSSUJETVJNYDPK-AZGAKELHSA-N 2 2 482.600 2.146 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1cc(F)ccc1F)CC2 ZINC000299765320 570175218 /nfs/dbraw/zinc/17/52/18/570175218.db2.gz FMKLQGUDAJGXFK-UHFFFAOYSA-N 2 2 471.508 2.210 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1cc(F)ccc1F)CC2 ZINC000299765320 570175219 /nfs/dbraw/zinc/17/52/19/570175219.db2.gz FMKLQGUDAJGXFK-UHFFFAOYSA-N 2 2 471.508 2.210 50 0 JEAALP CC1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)CC1 ZINC000021529564 195308275 /nfs/dbraw/zinc/30/82/75/195308275.db2.gz MXYZAPMOVJUMHE-QHCPKHFHSA-N 2 2 497.750 2.132 50 0 JEAALP C[N@H+](C[C@@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058157102 195367428 /nfs/dbraw/zinc/36/74/28/195367428.db2.gz DJHHEHOSCBGVAS-OAQYLSRUSA-N 2 2 452.555 2.029 50 0 JEAALP C[N@@H+](C[C@@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058157102 195367431 /nfs/dbraw/zinc/36/74/31/195367431.db2.gz DJHHEHOSCBGVAS-OAQYLSRUSA-N 2 2 452.555 2.029 50 0 JEAALP CCOC(=O)C1=C(C[NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000012412577 520517371 /nfs/dbraw/zinc/51/73/71/520517371.db2.gz VPKTVQFGYIXRDK-HXUWFJFHSA-N 2 2 458.559 2.485 50 0 JEAALP c1cc2ccc1C[NH2+]CCC[NH2+]CCC[NH2+]Cc1ccc(cc1)C[NH2+]CCC[NH2+]CCC[NH2+]C2 ZINC000008386375 554569442 /nfs/dbraw/zinc/56/94/42/554569442.db2.gz QSDRINUOZNLAKB-UHFFFAOYSA-N 6 2 466.718 2.498 50 0 JEAALP Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000009604561 555431538 /nfs/dbraw/zinc/43/15/38/555431538.db2.gz SMKHRUQYYCGLGV-UHFFFAOYSA-N 2 2 484.666 2.472 50 0 JEAALP Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000009604561 555431541 /nfs/dbraw/zinc/43/15/41/555431541.db2.gz SMKHRUQYYCGLGV-UHFFFAOYSA-N 2 2 484.666 2.472 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000020235483 555728106 /nfs/dbraw/zinc/72/81/06/555728106.db2.gz XWEOJSSIAJTPPS-QHCPKHFHSA-N 2 2 468.573 2.373 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000020235483 555728108 /nfs/dbraw/zinc/72/81/08/555728108.db2.gz XWEOJSSIAJTPPS-QHCPKHFHSA-N 2 2 468.573 2.373 50 0 JEAALP c1ccc(C[N@@H+]2CCc3c(sc4c3c(NCC[NH+]3CCOCC3)nc3nnnn34)C2)cc1 ZINC000020533380 555804894 /nfs/dbraw/zinc/80/48/94/555804894.db2.gz RDARBPLPNUDFFD-UHFFFAOYSA-N 2 2 450.572 2.036 50 0 JEAALP c1ccc(C[N@H+]2CCc3c(sc4c3c(NCC[NH+]3CCOCC3)nc3nnnn34)C2)cc1 ZINC000020533380 555804899 /nfs/dbraw/zinc/80/48/99/555804899.db2.gz RDARBPLPNUDFFD-UHFFFAOYSA-N 2 2 450.572 2.036 50 0 JEAALP C[C@@H](CNC(=O)NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)[NH+]1CCOCC1 ZINC000089901035 569720342 /nfs/dbraw/zinc/72/03/42/569720342.db2.gz PPMLZXDJUSEYGY-SFHVURJKSA-N 2 2 457.541 2.237 50 0 JEAALP CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]CC[NH+]4CCCC4)CC3)cc2)CC1 ZINC000299761129 570174671 /nfs/dbraw/zinc/17/46/71/570174671.db2.gz RXPIUBDRRNUFFC-UHFFFAOYSA-N 2 2 457.619 2.255 50 0 JEAALP COc1cccc([C@@]2(CC(=O)N3CCCC[C@H]3c3[nH+]ccn3C)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299789224 570176803 /nfs/dbraw/zinc/17/68/03/570176803.db2.gz UPMIBJMBQSLILF-HFZDXXHNSA-N 2 2 481.597 2.131 50 0 JEAALP CCOc1ccccc1C[N@H+]1CCc2c(C(=O)NCCCn3cc[nH+]c3)c(OC)cc(=O)n2CC1 ZINC000020907686 195245501 /nfs/dbraw/zinc/24/55/01/195245501.db2.gz BCPFHJAKYADLSG-UHFFFAOYSA-N 2 2 479.581 2.331 50 0 JEAALP CCOc1ccccc1C[N@@H+]1CCc2c(C(=O)NCCCn3cc[nH+]c3)c(OC)cc(=O)n2CC1 ZINC000020907686 195245504 /nfs/dbraw/zinc/24/55/04/195245504.db2.gz BCPFHJAKYADLSG-UHFFFAOYSA-N 2 2 479.581 2.331 50 0 JEAALP O=C(CC[NH+]1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000058227327 195374656 /nfs/dbraw/zinc/37/46/56/195374656.db2.gz KBWRZZCCXRDRMQ-UHFFFAOYSA-N 2 2 477.565 2.046 50 0 JEAALP COc1ccccc1C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000012327084 524344262 /nfs/dbraw/zinc/34/42/62/524344262.db2.gz JVISKVRPAHCXRT-QFIPXVFZSA-N 2 2 480.609 2.242 50 0 JEAALP COc1ccccc1C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000012327084 524344267 /nfs/dbraw/zinc/34/42/67/524344267.db2.gz JVISKVRPAHCXRT-QFIPXVFZSA-N 2 2 480.609 2.242 50 0 JEAALP O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036256049 527671297 /nfs/dbraw/zinc/67/12/97/527671297.db2.gz XSVHDKUGPAFYSY-HSZRJFAPSA-N 2 2 477.049 2.495 50 0 JEAALP C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000011870846 555846659 /nfs/dbraw/zinc/84/66/59/555846659.db2.gz HKJVRLXQSDSFTN-HNNXBMFYSA-N 2 2 474.993 2.238 50 0 JEAALP C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000011870846 555846660 /nfs/dbraw/zinc/84/66/60/555846660.db2.gz HKJVRLXQSDSFTN-HNNXBMFYSA-N 2 2 474.993 2.238 50 0 JEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000015069210 555869164 /nfs/dbraw/zinc/86/91/64/555869164.db2.gz DDMZPDNDJPOUPX-QHCPKHFHSA-N 2 2 480.609 2.242 50 0 JEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000015069210 555869165 /nfs/dbraw/zinc/86/91/65/555869165.db2.gz DDMZPDNDJPOUPX-QHCPKHFHSA-N 2 2 480.609 2.242 50 0 JEAALP O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000022928520 555979522 /nfs/dbraw/zinc/97/95/22/555979522.db2.gz FZNIFINKNMCKJV-UHFFFAOYSA-N 2 2 450.583 2.314 50 0 JEAALP CCn1c2c(C(=O)N3CCN(c4cccc[nH+]4)CC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835940 569636607 /nfs/dbraw/zinc/63/66/07/569636607.db2.gz LAFBPCREDOWQJB-UHFFFAOYSA-N 2 2 497.603 2.432 50 0 JEAALP CCn1c2c(C(=O)N3CCN(c4cccc[nH+]4)CC3)cnn2c(=O)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000064835940 569636609 /nfs/dbraw/zinc/63/66/09/569636609.db2.gz LAFBPCREDOWQJB-UHFFFAOYSA-N 2 2 497.603 2.432 50 0 JEAALP Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000079485256 569707420 /nfs/dbraw/zinc/70/74/20/569707420.db2.gz BOKHVGUFZSNSMG-UHFFFAOYSA-N 2 2 454.571 2.123 50 0 JEAALP Cc1nc(N2CC[NH+](C[C@H](O)CN3CCOCC3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000036340224 569763763 /nfs/dbraw/zinc/76/37/63/569763763.db2.gz NFQMYKQHIJMYEP-NRFANRHFSA-N 2 2 460.022 2.153 50 0 JEAALP O=C(C[NH+]1CCC(CN2C(=O)c3ccccc3C2=O)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000040149577 569819172 /nfs/dbraw/zinc/81/91/72/569819172.db2.gz BVNURSZTMSGJLP-UHFFFAOYSA-N 2 2 476.577 2.466 50 0 JEAALP CC[NH+](CC)CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000036256350 520679214 /nfs/dbraw/zinc/67/92/14/520679214.db2.gz ODMFDFIKEXOANV-XMMPIXPASA-N 2 2 474.646 2.478 50 0 JEAALP C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3cccnc3)CC2)(c2ccccc2Cl)C1=O ZINC000014881921 521757026 /nfs/dbraw/zinc/75/70/26/521757026.db2.gz FHFRPAQPWBWHPC-AREMUKBSSA-N 2 2 498.027 2.028 50 0 JEAALP CNC(=O)c1nn(CCc2ccccc2)c2c1C[C@H]([NH+]1CCC([NH+]3CCC(O)CC3)CC1)CC2 ZINC000014743819 521929983 /nfs/dbraw/zinc/92/99/83/521929983.db2.gz BWTCHNDTTTYFLZ-JOCHJYFZSA-N 2 2 465.642 2.264 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3F)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014952011 523316432 /nfs/dbraw/zinc/31/64/32/523316432.db2.gz CUXTUGRBIQZKQM-NRFANRHFSA-N 2 2 468.573 2.373 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3F)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014952011 523316443 /nfs/dbraw/zinc/31/64/43/523316443.db2.gz CUXTUGRBIQZKQM-NRFANRHFSA-N 2 2 468.573 2.373 50 0 JEAALP CCc1cc(N2CC[NH+](C)CC2)nc(SCc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)n1 ZINC000036028414 523795880 /nfs/dbraw/zinc/79/58/80/523795880.db2.gz JATHMNIRHJDYKG-UHFFFAOYSA-N 2 2 484.670 2.145 50 0 JEAALP COc1ccccc1/C=C/C[N@H+]1CCc2c(C(=O)NCCCn3cc[nH+]c3)c(OC)cc(=O)n2CC1 ZINC000014987050 524320749 /nfs/dbraw/zinc/32/07/49/524320749.db2.gz FTYBYLPUZXBJEP-VMPITWQZSA-N 2 2 491.592 2.454 50 0 JEAALP COc1ccccc1/C=C/C[N@@H+]1CCc2c(C(=O)NCCCn3cc[nH+]c3)c(OC)cc(=O)n2CC1 ZINC000014987050 524320760 /nfs/dbraw/zinc/32/07/60/524320760.db2.gz FTYBYLPUZXBJEP-VMPITWQZSA-N 2 2 491.592 2.454 50 0 JEAALP COc1ccccc1C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000012327088 524342791 /nfs/dbraw/zinc/34/27/91/524342791.db2.gz JVISKVRPAHCXRT-JOCHJYFZSA-N 2 2 480.609 2.242 50 0 JEAALP COc1ccccc1C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000012327088 524342799 /nfs/dbraw/zinc/34/27/99/524342799.db2.gz JVISKVRPAHCXRT-JOCHJYFZSA-N 2 2 480.609 2.242 50 0 JEAALP Cn1c(=O)c(N2CCC[C@@H](C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)nc2cccnc21 ZINC000033259596 527023215 /nfs/dbraw/zinc/02/32/15/527023215.db2.gz NJLJKKYYFMLQRI-OAQYLSRUSA-N 2 2 495.672 2.002 50 0 JEAALP O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036255983 527672624 /nfs/dbraw/zinc/67/26/24/527672624.db2.gz VMSXACNSHQMEMW-QHCPKHFHSA-N 2 2 477.049 2.495 50 0 JEAALP COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC([NH2+]CCCn3cc[nH+]c3)CC2)cc1 ZINC000011911889 555859915 /nfs/dbraw/zinc/85/99/15/555859915.db2.gz KGHRLKFBAHMZQY-QHCPKHFHSA-N 2 2 453.587 2.238 50 0 JEAALP CCCCCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCC[NH+]3CCC(C(N)=O)CC3)C2=O)cc1 ZINC000018093465 556286616 /nfs/dbraw/zinc/28/66/16/556286616.db2.gz LDDUKXDWEOBCTF-QFIPXVFZSA-N 2 2 458.603 2.455 50 0 JEAALP O=C(C[NH+]1CCC(C[NH+]2CCCCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000032927288 556544572 /nfs/dbraw/zinc/54/45/72/556544572.db2.gz CEENREBSBSXAMI-UHFFFAOYSA-N 2 2 478.659 2.234 50 0 JEAALP O=C(c1coc(CN2CC[NH+](C[C@@H](O)c3ccccc3)CC2)n1)N1CC[NH+](C2CCCC2)CC1 ZINC000034677812 569642162 /nfs/dbraw/zinc/64/21/62/569642162.db2.gz RIELEMRWXDQMAO-XMMPIXPASA-N 2 2 467.614 2.226 50 0 JEAALP Cn1cnc2c(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)nn(-c3ccccc3)c2c1=O ZINC000035454188 569697396 /nfs/dbraw/zinc/69/73/96/569697396.db2.gz IRIMSJOSNJVJDF-UHFFFAOYSA-N 2 2 477.613 2.189 50 0 JEAALP C[C@H](CNC(=O)NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)[NH+]1CCOCC1 ZINC000089901037 569720353 /nfs/dbraw/zinc/72/03/53/569720353.db2.gz PPMLZXDJUSEYGY-GOSISDBHSA-N 2 2 457.541 2.237 50 0 JEAALP CC[NH+]1CCN(c2cc(COC)nc(SCc3ccc(C(=O)N4CC[NH+](C)CC4)o3)n2)CC1 ZINC000036040884 569753483 /nfs/dbraw/zinc/75/34/83/569753483.db2.gz MOVKFMSZQCMKOJ-UHFFFAOYSA-N 2 2 474.631 2.038 50 0 JEAALP Cc1ccc(NC(=O)NC[C@@H]2CCC[NH+](CC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000230131448 570045597 /nfs/dbraw/zinc/04/55/97/570045597.db2.gz XCIXNQGLSWOCGV-GMAHTHKFSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@@H]2CCC[NH+](CC(=O)NC[C@H]3C[N@@H+](CC(C)C)CCO3)C2)cc1 ZINC000230131448 570045599 /nfs/dbraw/zinc/04/55/99/570045599.db2.gz XCIXNQGLSWOCGV-GMAHTHKFSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@@H]2CCC[N@@H+](CC(=O)NC[C@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000230131448 570045601 /nfs/dbraw/zinc/04/56/01/570045601.db2.gz XCIXNQGLSWOCGV-GMAHTHKFSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@@H]2CCC[N@H+](CC(=O)NC[C@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000230131448 570045603 /nfs/dbraw/zinc/04/56/03/570045603.db2.gz XCIXNQGLSWOCGV-GMAHTHKFSA-N 2 2 459.635 2.302 50 0 JEAALP O=C(C[N@@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000058357811 195378608 /nfs/dbraw/zinc/37/86/08/195378608.db2.gz GIFFTKZTGUTDSK-UHFFFAOYSA-N 2 2 450.499 2.195 50 0 JEAALP O=C(C[N@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000058357811 195378611 /nfs/dbraw/zinc/37/86/11/195378611.db2.gz GIFFTKZTGUTDSK-UHFFFAOYSA-N 2 2 450.499 2.195 50 0 JEAALP CCOC(=O)C1=C(C[NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000012412579 520517924 /nfs/dbraw/zinc/51/79/24/520517924.db2.gz VPKTVQFGYIXRDK-FQEVSTJZSA-N 2 2 458.559 2.485 50 0 JEAALP CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3cc(C)ccc3C)c2)CC1 ZINC000033033202 521669689 /nfs/dbraw/zinc/66/96/89/521669689.db2.gz VUDAKMYUHBTKQG-UHFFFAOYSA-N 2 2 485.654 2.292 50 0 JEAALP C[N@H+]1CC=C(c2noc(CCC(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)n2)CC1 ZINC000033069158 523748908 /nfs/dbraw/zinc/74/89/08/523748908.db2.gz KMNZKWGGWHFSJY-UHFFFAOYSA-N 2 2 456.566 2.189 50 0 JEAALP C[N@@H+]1CC=C(c2noc(CCC(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)n2)CC1 ZINC000033069158 523748913 /nfs/dbraw/zinc/74/89/13/523748913.db2.gz KMNZKWGGWHFSJY-UHFFFAOYSA-N 2 2 456.566 2.189 50 0 JEAALP CCc1ccc(C[N@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1 ZINC000014993675 523928611 /nfs/dbraw/zinc/92/86/11/523928611.db2.gz MXZUEIDCBNZTFB-UHFFFAOYSA-N 2 2 463.582 2.494 50 0 JEAALP CCc1ccc(C[N@@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1 ZINC000014993675 523928612 /nfs/dbraw/zinc/92/86/12/523928612.db2.gz MXZUEIDCBNZTFB-UHFFFAOYSA-N 2 2 463.582 2.494 50 0 JEAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014741739 526318129 /nfs/dbraw/zinc/31/81/29/526318129.db2.gz BJDAOCHHNHZISK-FCHUYYIVSA-N 2 2 471.573 2.497 50 0 JEAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014741739 526318134 /nfs/dbraw/zinc/31/81/34/526318134.db2.gz BJDAOCHHNHZISK-FCHUYYIVSA-N 2 2 471.573 2.497 50 0 JEAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000014986516 526320773 /nfs/dbraw/zinc/32/07/73/526320773.db2.gz VYXXPHLKUUCLKW-UHFFFAOYSA-N 2 2 466.582 2.236 50 0 JEAALP COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](C[C@H]3CCC[N@H+](C)C3)CC2)cc1OC ZINC000023434146 556057263 /nfs/dbraw/zinc/05/72/63/556057263.db2.gz WIJPHDCDWSUZJT-SFHVURJKSA-N 2 2 451.575 2.272 50 0 JEAALP COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](C[C@H]3CCC[N@@H+](C)C3)CC2)cc1OC ZINC000023434146 556057266 /nfs/dbraw/zinc/05/72/66/556057266.db2.gz WIJPHDCDWSUZJT-SFHVURJKSA-N 2 2 451.575 2.272 50 0 JEAALP CCOc1ccc(C(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1OCC ZINC000024023220 556116999 /nfs/dbraw/zinc/11/69/99/556116999.db2.gz CITVBSVKHBLJSD-UHFFFAOYSA-N 2 2 468.602 2.297 50 0 JEAALP Cn1c(C[NH+]2CCSCC2)cc(=O)c(O)c1CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000095480814 569724811 /nfs/dbraw/zinc/72/48/11/569724811.db2.gz OHEFEJUCYKIBFJ-VMPITWQZSA-N 2 2 454.640 2.471 50 0 JEAALP CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)[nH+]1 ZINC000096211157 569738249 /nfs/dbraw/zinc/73/82/49/569738249.db2.gz GOHQPZRIJXVZRT-UHFFFAOYSA-N 2 2 470.643 2.291 50 0 JEAALP C[N@H+](C[C@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058157101 195367359 /nfs/dbraw/zinc/36/73/59/195367359.db2.gz DJHHEHOSCBGVAS-NRFANRHFSA-N 2 2 452.555 2.029 50 0 JEAALP C[N@@H+](C[C@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058157101 195367362 /nfs/dbraw/zinc/36/73/62/195367362.db2.gz DJHHEHOSCBGVAS-NRFANRHFSA-N 2 2 452.555 2.029 50 0 JEAALP C[N@@H+]1CCc2c(sc3nc(N4CC[NH+](CCO)CC4)n(-c4ccc(Cl)cc4)c(=O)c32)C1 ZINC000020441334 523995179 /nfs/dbraw/zinc/99/51/79/523995179.db2.gz OAMFOKOFYYXXKE-UHFFFAOYSA-N 2 2 460.003 2.203 50 0 JEAALP C[N@H+]1CCc2c(sc3nc(N4CC[NH+](CCO)CC4)n(-c4ccc(Cl)cc4)c(=O)c32)C1 ZINC000020441334 523995184 /nfs/dbraw/zinc/99/51/84/523995184.db2.gz OAMFOKOFYYXXKE-UHFFFAOYSA-N 2 2 460.003 2.203 50 0 JEAALP Cc1c(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048265 525612587 /nfs/dbraw/zinc/61/25/87/525612587.db2.gz WVJWRZFPHWFJQO-UHFFFAOYSA-N 2 2 497.644 2.443 50 0 JEAALP O=C(CCn1c(=O)c2cccn2c2cccnc21)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000020512762 526667238 /nfs/dbraw/zinc/66/72/38/526667238.db2.gz GSYAMJHKUKLWMX-UHFFFAOYSA-N 2 2 464.614 2.496 50 0 JEAALP Cn1c(=O)c(N2CCC(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)CC2)nc2cccnc21 ZINC000033259087 527023676 /nfs/dbraw/zinc/02/36/76/527023676.db2.gz SQTYEAWYEQYUIO-UHFFFAOYSA-N 2 2 495.672 2.002 50 0 JEAALP O=C1N[C@@H](COCc2ccccc2)C(=O)N2CC[N@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014747383 527083065 /nfs/dbraw/zinc/08/30/65/527083065.db2.gz JQHQNTHYQLMQCE-BJKOFHAPSA-N 2 2 482.650 2.462 50 0 JEAALP O=C1N[C@@H](COCc2ccccc2)C(=O)N2CC[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014747383 527083072 /nfs/dbraw/zinc/08/30/72/527083072.db2.gz JQHQNTHYQLMQCE-BJKOFHAPSA-N 2 2 482.650 2.462 50 0 JEAALP O=C(NCCCCCCNC(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000016545961 527640401 /nfs/dbraw/zinc/64/04/01/527640401.db2.gz DPGFWHHLBHEQNQ-UHFFFAOYSA-N 2 2 494.644 2.400 50 0 JEAALP C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3ccccn3)CC2)(c2ccccc2Cl)C1=O ZINC000015000485 555845036 /nfs/dbraw/zinc/84/50/36/555845036.db2.gz RKGLTGYLVSNIIA-SANMLTNESA-N 2 2 498.027 2.028 50 0 JEAALP COc1ccc(C[N@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1F ZINC000015009275 555853643 /nfs/dbraw/zinc/85/36/43/555853643.db2.gz OLWYQYOSZFATQJ-UHFFFAOYSA-N 2 2 483.544 2.080 50 0 JEAALP COc1ccc(C[N@@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1F ZINC000015009275 555853645 /nfs/dbraw/zinc/85/36/45/555853645.db2.gz OLWYQYOSZFATQJ-UHFFFAOYSA-N 2 2 483.544 2.080 50 0 JEAALP CCCCOc1ccc(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000017270949 556249440 /nfs/dbraw/zinc/24/94/40/556249440.db2.gz FWKWCWAOSIZUTN-UHFFFAOYSA-N 2 2 488.658 2.227 50 0 JEAALP C[NH+](C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)NC[C@@H](c2ccco2)[NH+](C)C)c1)c1ccco1 ZINC000013102822 556304310 /nfs/dbraw/zinc/30/43/10/556304310.db2.gz BRUKGWFIXJVMSZ-PMACEKPBSA-N 2 2 474.583 2.487 50 0 JEAALP c1cc(C[NH+]2CCN(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc2c1OCO2 ZINC000019324461 556341228 /nfs/dbraw/zinc/34/12/28/556341228.db2.gz RIJOZTIXMVGRIU-UHFFFAOYSA-N 2 2 452.555 2.037 50 0 JEAALP COc1ccccc1-n1cc(C[N@@H+]2CCOc3ccc(CN4CC[NH+](CCO)CC4)cc3C2)cn1 ZINC000019743391 556365407 /nfs/dbraw/zinc/36/54/07/556365407.db2.gz HFQNEBGDRMXWNR-UHFFFAOYSA-N 2 2 477.609 2.385 50 0 JEAALP COc1ccccc1-n1cc(C[N@H+]2CCOc3ccc(CN4CC[NH+](CCO)CC4)cc3C2)cn1 ZINC000019743391 556365410 /nfs/dbraw/zinc/36/54/10/556365410.db2.gz HFQNEBGDRMXWNR-UHFFFAOYSA-N 2 2 477.609 2.385 50 0 JEAALP COc1cccc([C@]2(CC(=O)N3CCCC[C@H]3c3[nH+]ccn3C)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299789225 570176822 /nfs/dbraw/zinc/17/68/22/570176822.db2.gz UPMIBJMBQSLILF-LVXARBLLSA-N 2 2 481.597 2.131 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014958995 523316800 /nfs/dbraw/zinc/31/68/00/523316800.db2.gz DWIWKKDLRFQSJH-XMMPIXPASA-N 2 2 464.610 2.163 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014958995 523316809 /nfs/dbraw/zinc/31/68/09/523316809.db2.gz DWIWKKDLRFQSJH-XMMPIXPASA-N 2 2 464.610 2.163 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014995320 523317517 /nfs/dbraw/zinc/31/75/17/523317517.db2.gz ADQXWPJPJGPSAC-QHCPKHFHSA-N 2 2 468.573 2.373 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014995320 523317524 /nfs/dbraw/zinc/31/75/24/523317524.db2.gz ADQXWPJPJGPSAC-QHCPKHFHSA-N 2 2 468.573 2.373 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014995323 523318146 /nfs/dbraw/zinc/31/81/46/523318146.db2.gz ADQXWPJPJGPSAC-HSZRJFAPSA-N 2 2 468.573 2.373 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014995323 523318155 /nfs/dbraw/zinc/31/81/55/523318155.db2.gz ADQXWPJPJGPSAC-HSZRJFAPSA-N 2 2 468.573 2.373 50 0 JEAALP O=C(C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009478746 526745506 /nfs/dbraw/zinc/74/55/06/526745506.db2.gz UIGDGSZKCWGNNQ-UHFFFAOYSA-N 2 2 488.629 2.303 50 0 JEAALP O=C(C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009478746 526745514 /nfs/dbraw/zinc/74/55/14/526745514.db2.gz UIGDGSZKCWGNNQ-UHFFFAOYSA-N 2 2 488.629 2.303 50 0 JEAALP O=C(Cn1ncn2nc(-c3cccs3)cc2c1=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000020466426 527427801 /nfs/dbraw/zinc/42/78/01/527427801.db2.gz GIIHODBVJHUGAI-UHFFFAOYSA-N 2 2 483.642 2.076 50 0 JEAALP O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036310998 527670796 /nfs/dbraw/zinc/67/07/96/527670796.db2.gz BUXFWVABRMHINK-HSZRJFAPSA-N 2 2 457.619 2.233 50 0 JEAALP Cc1nn(CC(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c(=O)c2cc(-c3ccccc3)nn21 ZINC000009727658 555461679 /nfs/dbraw/zinc/46/16/79/555461679.db2.gz ABSMFJVWTLRCJI-UHFFFAOYSA-N 2 2 491.640 2.323 50 0 JEAALP C[NH+]1CCN(c2nc3c(cnn3-c3ccccc3)c(N3CCN(c4cccc[nH+]4)CC3)n2)CC1 ZINC000013788005 555619718 /nfs/dbraw/zinc/61/97/18/555619718.db2.gz MIOBPZLZDOMJMZ-UHFFFAOYSA-N 2 2 455.570 2.289 50 0 JEAALP O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000014244653 555746551 /nfs/dbraw/zinc/74/65/51/555746551.db2.gz VRWQKMWFPFOVON-UHFFFAOYSA-N 2 2 486.613 2.217 50 0 JEAALP O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014540168 555830322 /nfs/dbraw/zinc/83/03/22/555830322.db2.gz FYWPRDZVBQSIFR-XZOQPEGZSA-N 2 2 468.623 2.194 50 0 JEAALP O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014540168 555830324 /nfs/dbraw/zinc/83/03/24/555830324.db2.gz FYWPRDZVBQSIFR-XZOQPEGZSA-N 2 2 468.623 2.194 50 0 JEAALP O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000011912011 555860314 /nfs/dbraw/zinc/86/03/14/555860314.db2.gz PPHKJGDBQKKUNW-JOCHJYFZSA-N 2 2 484.564 2.331 50 0 JEAALP COc1cccc([C@]2(CC(=O)N3CC[NH+](Cc4ccsc4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000012035243 555888524 /nfs/dbraw/zinc/88/85/24/555888524.db2.gz XGNSFQXDDKZRES-SANMLTNESA-N 2 2 498.649 2.050 50 0 JEAALP COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2nc(N3CC[NH+](C)CC3)cc(C)[nH+]2)CC1 ZINC000017010286 556199826 /nfs/dbraw/zinc/19/98/26/556199826.db2.gz NMGPMBGJQQTSTJ-UHFFFAOYSA-N 2 2 495.049 2.018 50 0 JEAALP Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccc(F)cc2)CC1 ZINC000095472400 569723788 /nfs/dbraw/zinc/72/37/88/569723788.db2.gz HDTMJEUKCJLIRB-UHFFFAOYSA-N 2 2 458.578 2.413 50 0 JEAALP COc1cccc([C@]2(CC(=O)N3CCCC[C@@H]3c3[nH+]ccn3C)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299789227 570176827 /nfs/dbraw/zinc/17/68/27/570176827.db2.gz UPMIBJMBQSLILF-RLWLMLJZSA-N 2 2 481.597 2.131 50 0 JEAALP CC[NH+](CC)CCCn1c(=O)c2ccccc2nc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000012734108 195099874 /nfs/dbraw/zinc/09/98/74/195099874.db2.gz MUUVGFSQXSQIKL-UHFFFAOYSA-N 2 2 489.686 2.448 50 0 JEAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000016311450 522447905 /nfs/dbraw/zinc/44/79/05/522447905.db2.gz NSKLNUVUTVPTKK-UHFFFAOYSA-N 2 2 452.559 2.370 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014958991 523317554 /nfs/dbraw/zinc/31/75/54/523317554.db2.gz DWIWKKDLRFQSJH-DEOSSOPVSA-N 2 2 464.610 2.163 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014958991 523317562 /nfs/dbraw/zinc/31/75/62/523317562.db2.gz DWIWKKDLRFQSJH-DEOSSOPVSA-N 2 2 464.610 2.163 50 0 JEAALP C[C@H]1C[NH+](CCCNC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H](C)O1 ZINC000048353976 524590235 /nfs/dbraw/zinc/59/02/35/524590235.db2.gz KDKUKWWJEXMPEV-ROUUACIJSA-N 2 2 457.541 2.228 50 0 JEAALP C[C@H]1C[NH+](CCCNC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H](C)O1 ZINC000048353976 524590244 /nfs/dbraw/zinc/59/02/44/524590244.db2.gz KDKUKWWJEXMPEV-ROUUACIJSA-N 2 2 457.541 2.228 50 0 JEAALP C[NH+](C)[C@H](CNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)c1)c1ccco1 ZINC000009595060 555411656 /nfs/dbraw/zinc/41/16/56/555411656.db2.gz BRUKGWFIXJVMSZ-VQTJNVASSA-N 2 2 474.583 2.487 50 0 JEAALP CCOc1ccc(C[N@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1 ZINC000020118427 555654835 /nfs/dbraw/zinc/65/48/35/555654835.db2.gz SVIKGNFHSXHMFJ-UHFFFAOYSA-N 2 2 479.581 2.331 50 0 JEAALP CCOc1ccc(C[N@@H+]2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)cc1 ZINC000020118427 555654838 /nfs/dbraw/zinc/65/48/38/555654838.db2.gz SVIKGNFHSXHMFJ-UHFFFAOYSA-N 2 2 479.581 2.331 50 0 JEAALP O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCC[NH+]2CCOCC2)C[N@H+](CCc2ccccc2)C1 ZINC000014536629 555825763 /nfs/dbraw/zinc/82/57/63/555825763.db2.gz QGLYPZLQSIVTKX-XZOQPEGZSA-N 2 2 482.600 2.393 50 0 JEAALP O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCC[NH+]2CCOCC2)C[N@@H+](CCc2ccccc2)C1 ZINC000014536629 555825765 /nfs/dbraw/zinc/82/57/65/555825765.db2.gz QGLYPZLQSIVTKX-XZOQPEGZSA-N 2 2 482.600 2.393 50 0 JEAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3cc(C(C)C)ccc3C)CC2)[nH+]1 ZINC000017121356 556219609 /nfs/dbraw/zinc/21/96/09/556219609.db2.gz VZVLXKUOXFNGLS-UHFFFAOYSA-N 2 2 472.659 2.480 50 0 JEAALP CC1CC[NH+](CN2C(=O)N(CN3C(=O)N(C[NH+]4CCC(C)CC4)C(=O)C3(C)C)C(C)(C)C2=O)CC1 ZINC000027573083 556299507 /nfs/dbraw/zinc/29/95/07/556299507.db2.gz NKQQAIWYAIVNHQ-UHFFFAOYSA-N 2 2 490.649 2.408 50 0 JEAALP CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CCC[NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000018220115 556312931 /nfs/dbraw/zinc/31/29/31/556312931.db2.gz XUDCJMPXUNYWAN-QHCPKHFHSA-N 2 2 482.556 2.436 50 0 JEAALP O=C(c1coc(CN2CC[NH+](C[C@H](O)c3ccccc3)CC2)n1)N1CC[NH+](C2CCCC2)CC1 ZINC000034677813 569642159 /nfs/dbraw/zinc/64/21/59/569642159.db2.gz RIELEMRWXDQMAO-DEOSSOPVSA-N 2 2 467.614 2.226 50 0 JEAALP COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230138084 570045749 /nfs/dbraw/zinc/04/57/49/570045749.db2.gz LSSUJETVJNYDPK-RSXGOPAZSA-N 2 2 482.600 2.146 50 0 JEAALP COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000230138084 570045750 /nfs/dbraw/zinc/04/57/50/570045750.db2.gz LSSUJETVJNYDPK-RSXGOPAZSA-N 2 2 482.600 2.146 50 0 JEAALP COc1cccc([C@@]2(CC(=O)N3CC[NH+](Cc4cccs4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299760586 570174477 /nfs/dbraw/zinc/17/44/77/570174477.db2.gz IGBJAZKTHSMCRA-AREMUKBSSA-N 2 2 498.649 2.050 50 0 JEAALP C[NH+](C)[C@H](CNC(=O)c1cccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+](C)C)c1)c1ccco1 ZINC000009595064 194794046 /nfs/dbraw/zinc/79/40/46/194794046.db2.gz BRUKGWFIXJVMSZ-WOJBJXKFSA-N 2 2 474.583 2.487 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3F)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014952016 523318070 /nfs/dbraw/zinc/31/80/70/523318070.db2.gz CUXTUGRBIQZKQM-OAQYLSRUSA-N 2 2 468.573 2.373 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccccc3F)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014952016 523318079 /nfs/dbraw/zinc/31/80/79/523318079.db2.gz CUXTUGRBIQZKQM-OAQYLSRUSA-N 2 2 468.573 2.373 50 0 JEAALP O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000014972865 526963675 /nfs/dbraw/zinc/96/36/75/526963675.db2.gz CCVPDMADBBWCOE-HSZRJFAPSA-N 2 2 487.608 2.358 50 0 JEAALP O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000014972865 526963681 /nfs/dbraw/zinc/96/36/81/526963681.db2.gz CCVPDMADBBWCOE-HSZRJFAPSA-N 2 2 487.608 2.358 50 0 JEAALP O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036310996 527670867 /nfs/dbraw/zinc/67/08/67/527670867.db2.gz BUXFWVABRMHINK-QHCPKHFHSA-N 2 2 457.619 2.233 50 0 JEAALP Cn1c2ccccc2c2cnn(CC(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)c(=O)c21 ZINC000008932981 554826574 /nfs/dbraw/zinc/82/65/74/554826574.db2.gz NOADMIUXIRSBQK-UHFFFAOYSA-N 2 2 464.614 2.345 50 0 JEAALP C[C@@H]([NH2+]Cc1ccccc1C[NH+]1CCOCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009729502 555464387 /nfs/dbraw/zinc/46/43/87/555464387.db2.gz BNKRRSVNWGDDFJ-HXUWFJFHSA-N 2 2 486.638 2.420 50 0 JEAALP O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000011784854 555816540 /nfs/dbraw/zinc/81/65/40/555816540.db2.gz ZDOUERDCNLMRLT-OAQYLSRUSA-N 2 2 476.585 2.245 50 0 JEAALP C[N@H+](Cc1[nH]nc2c1CCCC2)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000011785081 555817061 /nfs/dbraw/zinc/81/70/61/555817061.db2.gz FPAOAJUZPIEDPZ-UHFFFAOYSA-N 2 2 480.657 2.451 50 0 JEAALP C[N@@H+](Cc1[nH]nc2c1CCCC2)C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000011785081 555817065 /nfs/dbraw/zinc/81/70/65/555817065.db2.gz FPAOAJUZPIEDPZ-UHFFFAOYSA-N 2 2 480.657 2.451 50 0 JEAALP COc1ccccc1[C@H]1NC2=[NH+]CN(CCC[NH+]3CCOCC3)CN2c2nc3ccccc3n21 ZINC000012322049 555952028 /nfs/dbraw/zinc/95/20/28/555952028.db2.gz JKDLLXMVDBXVTH-QHCPKHFHSA-N 2 2 461.570 2.310 50 0 JEAALP Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000033318524 569623226 /nfs/dbraw/zinc/62/32/26/569623226.db2.gz JJXIQEBPAYMPQC-UHFFFAOYSA-N 2 2 472.659 2.480 50 0 JEAALP CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCn2cc[nH+]c2)CC[NH+](C)CC1 ZINC000033752061 569633658 /nfs/dbraw/zinc/63/36/58/569633658.db2.gz ZFAYMAHMHUWIQS-UHFFFAOYSA-N 2 2 450.587 2.426 50 0 JEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH+]1 ZINC000065362208 569675201 /nfs/dbraw/zinc/67/52/01/569675201.db2.gz ULYRFWPHNMAKNC-UHFFFAOYSA-N 2 2 484.548 2.067 50 0 JEAALP Cc1ccc(NC(=O)NC[C@@H]2CCC[NH+](CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000069978532 569694461 /nfs/dbraw/zinc/69/44/61/569694461.db2.gz XCIXNQGLSWOCGV-JTHBVZDNSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@@H]2CCC[NH+](CC(=O)NC[C@@H]3C[N@@H+](CC(C)C)CCO3)C2)cc1 ZINC000069978532 569694463 /nfs/dbraw/zinc/69/44/63/569694463.db2.gz XCIXNQGLSWOCGV-JTHBVZDNSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@@H]2CCC[N@@H+](CC(=O)NC[C@@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000069978532 569694466 /nfs/dbraw/zinc/69/44/66/569694466.db2.gz XCIXNQGLSWOCGV-JTHBVZDNSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@@H]2CCC[N@H+](CC(=O)NC[C@@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000069978532 569694468 /nfs/dbraw/zinc/69/44/68/569694468.db2.gz XCIXNQGLSWOCGV-JTHBVZDNSA-N 2 2 459.635 2.302 50 0 JEAALP COc1ccccc1N1CC[NH+](Cc2cc(=O)[nH]c(N3CC[NH+](Cc4ccco4)CC3)n2)CC1 ZINC000035926911 569730013 /nfs/dbraw/zinc/73/00/13/569730013.db2.gz IYKLSFGFOGJTKR-UHFFFAOYSA-N 2 2 464.570 2.016 50 0 JEAALP O=C(/C=C/c1ccccc1)N1CC[NH+]([C@@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1 ZINC000036256043 569758742 /nfs/dbraw/zinc/75/87/42/569758742.db2.gz DWDONWSGMNHJTD-TYBKAHOSSA-N 2 2 468.642 2.241 50 0 JEAALP CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)CC1 ZINC000033033077 521669528 /nfs/dbraw/zinc/66/95/28/521669528.db2.gz RLJOLEZDDKKGJE-UHFFFAOYSA-N 2 2 492.045 2.328 50 0 JEAALP COC(=O)c1cnn(-c2ccc(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)cc2)c1N ZINC000021652421 522350809 /nfs/dbraw/zinc/35/08/09/522350809.db2.gz YKFIHGCZZYGVLB-UHFFFAOYSA-N 2 2 468.602 2.311 50 0 JEAALP Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033033632 524321992 /nfs/dbraw/zinc/32/19/92/524321992.db2.gz QXYVXOSMQYQLDZ-UHFFFAOYSA-N 2 2 485.654 2.210 50 0 JEAALP Cc1cc(C)n(CC[N@@H+](C)C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)n1 ZINC000014992823 524527129 /nfs/dbraw/zinc/52/71/29/524527129.db2.gz QKAHZFBSUDYCHO-UHFFFAOYSA-N 2 2 468.646 2.163 50 0 JEAALP Cc1cc(C)n(CC[N@H+](C)C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)n1 ZINC000014992823 524527141 /nfs/dbraw/zinc/52/71/41/524527141.db2.gz QKAHZFBSUDYCHO-UHFFFAOYSA-N 2 2 468.646 2.163 50 0 JEAALP O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036256046 527670962 /nfs/dbraw/zinc/67/09/62/527670962.db2.gz XSVHDKUGPAFYSY-QHCPKHFHSA-N 2 2 477.049 2.495 50 0 JEAALP C[C@H]([NH2+]Cc1ccccc1C[NH+]1CCOCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009729500 555464262 /nfs/dbraw/zinc/46/42/62/555464262.db2.gz BNKRRSVNWGDDFJ-FQEVSTJZSA-N 2 2 486.638 2.420 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1cc3ccccc3[nH]1)CC2 ZINC000020207939 555699855 /nfs/dbraw/zinc/69/98/55/555699855.db2.gz QMMOSYPASJZVLP-UHFFFAOYSA-N 2 2 474.565 2.413 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1cc3ccccc3[nH]1)CC2 ZINC000020207939 555699857 /nfs/dbraw/zinc/69/98/57/555699857.db2.gz QMMOSYPASJZVLP-UHFFFAOYSA-N 2 2 474.565 2.413 50 0 JEAALP CCn1nc(C)c(C[NH2+]C2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)c1C ZINC000011788685 555823213 /nfs/dbraw/zinc/82/32/13/555823213.db2.gz WXWMRDQKARUQMR-UHFFFAOYSA-N 2 2 468.646 2.340 50 0 JEAALP COc1cccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1 ZINC000011972626 555874648 /nfs/dbraw/zinc/87/46/48/555874648.db2.gz JLMQCKBXKTXBNB-HSZRJFAPSA-N 2 2 480.609 2.242 50 0 JEAALP COc1cccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1 ZINC000011972626 555874652 /nfs/dbraw/zinc/87/46/52/555874652.db2.gz JLMQCKBXKTXBNB-HSZRJFAPSA-N 2 2 480.609 2.242 50 0 JEAALP O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000023653701 556082355 /nfs/dbraw/zinc/08/23/55/556082355.db2.gz GGHFAINEYBJVCJ-UHFFFAOYSA-N 2 2 458.603 2.194 50 0 JEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)[nH+]1 ZINC000065365256 569675441 /nfs/dbraw/zinc/67/54/41/569675441.db2.gz YLGTZBBFKHRFMJ-UHFFFAOYSA-N 2 2 492.649 2.300 50 0 JEAALP Cc1ccc(NC(=O)NC[C@H]2CCC[NH+](CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000069978535 569694504 /nfs/dbraw/zinc/69/45/04/569694504.db2.gz XCIXNQGLSWOCGV-FYYLOGMGSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@H]2CCC[NH+](CC(=O)NC[C@@H]3C[N@@H+](CC(C)C)CCO3)C2)cc1 ZINC000069978535 569694505 /nfs/dbraw/zinc/69/45/05/569694505.db2.gz XCIXNQGLSWOCGV-FYYLOGMGSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@H]2CCC[N@@H+](CC(=O)NC[C@@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000069978535 569694506 /nfs/dbraw/zinc/69/45/06/569694506.db2.gz XCIXNQGLSWOCGV-FYYLOGMGSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@H]2CCC[N@H+](CC(=O)NC[C@@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000069978535 569694507 /nfs/dbraw/zinc/69/45/07/569694507.db2.gz XCIXNQGLSWOCGV-FYYLOGMGSA-N 2 2 459.635 2.302 50 0 JEAALP COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(CN3CC[NH+](C4CCOCC4)CC3)c1O)CC2 ZINC000101374230 569794996 /nfs/dbraw/zinc/79/49/96/569794996.db2.gz XQTLNLPYZHEKEG-UHFFFAOYSA-N 2 2 499.608 2.218 50 0 JEAALP COc1cc2c(cc1OC)C[N@@H+](Cc1coc(=O)c(CN3CC[NH+](C4CCOCC4)CC3)c1O)CC2 ZINC000101374230 569794997 /nfs/dbraw/zinc/79/49/97/569794997.db2.gz XQTLNLPYZHEKEG-UHFFFAOYSA-N 2 2 499.608 2.218 50 0 JEAALP Cc1ccc(NC(=O)NC[C@H]2CCC[NH+](CC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000106763749 569855665 /nfs/dbraw/zinc/85/56/65/569855665.db2.gz XCIXNQGLSWOCGV-GGAORHGYSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@H]2CCC[NH+](CC(=O)NC[C@H]3C[N@@H+](CC(C)C)CCO3)C2)cc1 ZINC000106763749 569855666 /nfs/dbraw/zinc/85/56/66/569855666.db2.gz XCIXNQGLSWOCGV-GGAORHGYSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@H]2CCC[N@@H+](CC(=O)NC[C@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000106763749 569855667 /nfs/dbraw/zinc/85/56/67/569855667.db2.gz XCIXNQGLSWOCGV-GGAORHGYSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1ccc(NC(=O)NC[C@H]2CCC[N@H+](CC(=O)NC[C@H]3C[NH+](CC(C)C)CCO3)C2)cc1 ZINC000106763749 569855668 /nfs/dbraw/zinc/85/56/68/569855668.db2.gz XCIXNQGLSWOCGV-GGAORHGYSA-N 2 2 459.635 2.302 50 0 JEAALP Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)n21 ZINC000002947725 194176309 /nfs/dbraw/zinc/17/63/09/194176309.db2.gz BZSVIEGIVJMAKG-UHFFFAOYSA-N 2 2 464.614 2.414 50 0 JEAALP CCOC(=O)C1=C(O)NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000020649648 195195607 /nfs/dbraw/zinc/19/56/07/195195607.db2.gz SWFARLVAVGTGDX-XZOQPEGZSA-N 2 2 480.565 2.315 50 0 JEAALP CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033419 519443714 /nfs/dbraw/zinc/44/37/14/519443714.db2.gz LZRHTXJFXBFBDE-UHFFFAOYSA-N 2 2 499.681 2.483 50 0 JEAALP CC[NH+](CC)CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000036256352 520679927 /nfs/dbraw/zinc/67/99/27/520679927.db2.gz ODMFDFIKEXOANV-DEOSSOPVSA-N 2 2 474.646 2.478 50 0 JEAALP C[C@@H]1C[N@@H+](CCCNC(=O)C[NH+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H](C)O1 ZINC000048353975 524946194 /nfs/dbraw/zinc/94/61/94/524946194.db2.gz KDKUKWWJEXMPEV-HDICACEKSA-N 2 2 457.541 2.228 50 0 JEAALP C[C@@H]1C[N@H+](CCCNC(=O)C[NH+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H](C)O1 ZINC000048353975 524946206 /nfs/dbraw/zinc/94/62/06/524946206.db2.gz KDKUKWWJEXMPEV-HDICACEKSA-N 2 2 457.541 2.228 50 0 JEAALP C[C@@H]1C[NH+](CCCNC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H](C)O1 ZINC000048353975 524946213 /nfs/dbraw/zinc/94/62/13/524946213.db2.gz KDKUKWWJEXMPEV-HDICACEKSA-N 2 2 457.541 2.228 50 0 JEAALP C[C@@H]1C[NH+](CCCNC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H](C)O1 ZINC000048353975 524946221 /nfs/dbraw/zinc/94/62/21/524946221.db2.gz KDKUKWWJEXMPEV-HDICACEKSA-N 2 2 457.541 2.228 50 0 JEAALP O=C(NCC[NH+]1CCCCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036255072 526306978 /nfs/dbraw/zinc/30/69/78/526306978.db2.gz UQJLUDWLRXQSAM-DEOSSOPVSA-N 2 2 470.614 2.334 50 0 JEAALP O=C(c1ccc2c(c1)OCO2)N1CC[NH+](CCOc2cccc(C[NH+]3CCOCC3)c2)CC1 ZINC000014995436 526729318 /nfs/dbraw/zinc/72/93/18/526729318.db2.gz LWNLESWRVSYJET-UHFFFAOYSA-N 2 2 453.539 2.084 50 0 JEAALP O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000014972869 526963135 /nfs/dbraw/zinc/96/31/35/526963135.db2.gz CCVPDMADBBWCOE-QHCPKHFHSA-N 2 2 487.608 2.358 50 0 JEAALP O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000014972869 526963141 /nfs/dbraw/zinc/96/31/41/526963141.db2.gz CCVPDMADBBWCOE-QHCPKHFHSA-N 2 2 487.608 2.358 50 0 JEAALP Cn1c(=O)c(N2CCC[C@H](C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)nc2cccnc21 ZINC000033259597 527022872 /nfs/dbraw/zinc/02/28/72/527022872.db2.gz NJLJKKYYFMLQRI-NRFANRHFSA-N 2 2 495.672 2.002 50 0 JEAALP O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000036256132 527670991 /nfs/dbraw/zinc/67/09/91/527670991.db2.gz JGTIAKWUPJBVRR-QHCPKHFHSA-N 2 2 478.584 2.120 50 0 JEAALP COc1cc2[nH+]c(N3CCN(c4nc(N)c5cc(OC)c(OC)cc5[nH+]4)CC3)nc(N)c2cc1OC ZINC000000721858 553772966 /nfs/dbraw/zinc/77/29/66/553772966.db2.gz XJWKWPCORQUMQI-UHFFFAOYSA-N 2 2 492.540 2.098 50 0 in-vitro JEAALP CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCC[NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000009287860 555061272 /nfs/dbraw/zinc/06/12/72/555061272.db2.gz XUDCJMPXUNYWAN-HSZRJFAPSA-N 2 2 482.556 2.436 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000019958572 555572401 /nfs/dbraw/zinc/57/24/01/555572401.db2.gz HBJVPKPLQKLNAW-UHFFFAOYSA-N 2 2 471.508 2.210 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000019958572 555572404 /nfs/dbraw/zinc/57/24/04/555572404.db2.gz HBJVPKPLQKLNAW-UHFFFAOYSA-N 2 2 471.508 2.210 50 0 JEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000020235488 555727978 /nfs/dbraw/zinc/72/79/78/555727978.db2.gz XWEOJSSIAJTPPS-HSZRJFAPSA-N 2 2 468.573 2.373 50 0 JEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000020235488 555727982 /nfs/dbraw/zinc/72/79/82/555727982.db2.gz XWEOJSSIAJTPPS-HSZRJFAPSA-N 2 2 468.573 2.373 50 0 JEAALP COc1cccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1 ZINC000011972611 555874505 /nfs/dbraw/zinc/87/45/05/555874505.db2.gz JLMQCKBXKTXBNB-QHCPKHFHSA-N 2 2 480.609 2.242 50 0 JEAALP COc1cccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1 ZINC000011972611 555874510 /nfs/dbraw/zinc/87/45/10/555874510.db2.gz JLMQCKBXKTXBNB-QHCPKHFHSA-N 2 2 480.609 2.242 50 0 JEAALP O=C(C1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000023805429 556088864 /nfs/dbraw/zinc/08/88/64/556088864.db2.gz ZRJQFKCYNKEBHI-QHCPKHFHSA-N 2 2 455.624 2.383 50 0 JEAALP O=C(C1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000023805427 556088975 /nfs/dbraw/zinc/08/89/75/556088975.db2.gz ZRJQFKCYNKEBHI-HSZRJFAPSA-N 2 2 455.624 2.383 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](Cc1sccc1C)CC2 ZINC000019790976 556370277 /nfs/dbraw/zinc/37/02/77/556370277.db2.gz XBIJSHKCOKBZQX-UHFFFAOYSA-N 2 2 455.584 2.302 50 0 JEAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](Cc1sccc1C)CC2 ZINC000019790976 556370281 /nfs/dbraw/zinc/37/02/81/556370281.db2.gz XBIJSHKCOKBZQX-UHFFFAOYSA-N 2 2 455.584 2.302 50 0 JEAALP Cn1c2ccccc2nc(SCC(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c1=O ZINC000033006644 569614859 /nfs/dbraw/zinc/61/48/59/569614859.db2.gz WGUQBPRMJKOLNN-UHFFFAOYSA-N 2 2 457.644 2.482 50 0 JEAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH+]1 ZINC000072436857 569704103 /nfs/dbraw/zinc/70/41/03/569704103.db2.gz VGAUEBLPDBAVPQ-UHFFFAOYSA-N 2 2 484.548 2.067 50 0 JEAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCc2ccccc2C1 ZINC000096113828 569732873 /nfs/dbraw/zinc/73/28/73/569732873.db2.gz UCGOKQRIMIPUEN-KNQAVFIVSA-N 2 2 472.589 2.430 50 0 biogenic JEAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCc2ccccc2C1 ZINC000096113828 569732874 /nfs/dbraw/zinc/73/28/74/569732874.db2.gz UCGOKQRIMIPUEN-KNQAVFIVSA-N 2 2 472.589 2.430 50 0 biogenic JEAALP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@@H+]1CCc2ccccc2C1 ZINC000096113828 569732875 /nfs/dbraw/zinc/73/28/75/569732875.db2.gz UCGOKQRIMIPUEN-KNQAVFIVSA-N 2 2 472.589 2.430 50 0 biogenic JEAALP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@H+]1CCc2ccccc2C1 ZINC000096113828 569732876 /nfs/dbraw/zinc/73/28/76/569732876.db2.gz UCGOKQRIMIPUEN-KNQAVFIVSA-N 2 2 472.589 2.430 50 0 biogenic JEAALP O=c1occ(C[NH+]2CCSCC2)c(O)c1CN1CC[NH+](CCOc2ccc(F)cc2)CC1 ZINC000101374683 569795051 /nfs/dbraw/zinc/79/50/51/569795051.db2.gz JTLCWDXHDSASDF-UHFFFAOYSA-N 2 2 463.575 2.230 50 0 JEAALP