smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000002966825 132259686 /nfs/dbraw/zinc/25/96/86/132259686.db2.gz WRSGSFVDJRVKAI-KRWDZBQOSA-N 1 2 434.525 1.878 50 0 IDAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1)c1cccs1 ZINC000011666027 132338409 /nfs/dbraw/zinc/33/84/09/132338409.db2.gz LUMVELFRYUVJJZ-UHFFFAOYSA-N 1 2 435.517 1.434 50 0 IDAALO CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000020681839 519750324 /nfs/dbraw/zinc/75/03/24/519750324.db2.gz MRCHCYHYLIWBDZ-UHFFFAOYSA-N 1 2 438.484 1.528 50 0 IDAALO CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCC[NH+]2CCOCC2)c2ccccc21 ZINC000022628312 520501269 /nfs/dbraw/zinc/50/12/69/520501269.db2.gz BGIGKHSKPSUKIW-UHFFFAOYSA-N 1 2 428.533 1.531 50 0 IDAALO CCOc1cc2c(cc1NC(=O)CN1CC[NH+](CC(=O)N3CCCCC3)CC1)O[C@@H](C)C2 ZINC000022849488 520794261 /nfs/dbraw/zinc/79/42/61/520794261.db2.gz JHUJIYCHPVGLOA-SFHVURJKSA-N 1 2 444.576 1.977 50 0 IDAALO CCCCS(=O)(=O)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1 ZINC000035598425 520935399 /nfs/dbraw/zinc/93/53/99/520935399.db2.gz XVGRYJRKMJWKEY-UHFFFAOYSA-N 1 2 443.577 1.872 50 0 IDAALO CC[N@H+](CCCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1 ZINC000012522271 521019207 /nfs/dbraw/zinc/01/92/07/521019207.db2.gz FSGXWDMRTFNWKS-UHFFFAOYSA-N 1 2 444.557 1.454 50 0 IDAALO CC[N@@H+](CCCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1 ZINC000012522271 521019216 /nfs/dbraw/zinc/01/92/16/521019216.db2.gz FSGXWDMRTFNWKS-UHFFFAOYSA-N 1 2 444.557 1.454 50 0 IDAALO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000012520987 521130447 /nfs/dbraw/zinc/13/04/47/521130447.db2.gz PLQMNRNZBCANCS-UHFFFAOYSA-N 1 2 433.530 1.948 50 0 IDAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3)NC(=O)N2C)CC1 ZINC000035992922 521739583 /nfs/dbraw/zinc/73/95/83/521739583.db2.gz ZGCMILNDIHTODP-FQEVSTJZSA-N 1 2 443.548 1.937 50 0 IDAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3)NC(=O)N2C)CC1 ZINC000035992922 521739584 /nfs/dbraw/zinc/73/95/84/521739584.db2.gz ZGCMILNDIHTODP-FQEVSTJZSA-N 1 2 443.548 1.937 50 0 IDAALO CCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000020758586 521747317 /nfs/dbraw/zinc/74/73/17/521747317.db2.gz SGJMANOHDSNZJZ-SFHVURJKSA-N 1 2 436.472 1.727 50 0 biogenic IDAALO CCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000020758586 521747318 /nfs/dbraw/zinc/74/73/18/521747318.db2.gz SGJMANOHDSNZJZ-SFHVURJKSA-N 1 2 436.472 1.727 50 0 biogenic IDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N(C)C)cc1)[N@H+](C)CC3)OCO2 ZINC000020758552 521889707 /nfs/dbraw/zinc/88/97/07/521889707.db2.gz SFOLWLDSCPEKNI-GOSISDBHSA-N 1 2 436.472 1.679 50 0 biogenic IDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N(C)C)cc1)[N@@H+](C)CC3)OCO2 ZINC000020758552 521889715 /nfs/dbraw/zinc/88/97/15/521889715.db2.gz SFOLWLDSCPEKNI-GOSISDBHSA-N 1 2 436.472 1.679 50 0 biogenic IDAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)c(OC)c1)N1CC[NH+](CCO)CC1)S2 ZINC000022854635 522535370 /nfs/dbraw/zinc/53/53/70/522535370.db2.gz KXRGIUDKKFNXFE-GOSISDBHSA-N 1 2 447.561 1.775 50 0 IDAALO CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CC[N@H+](CCN1CCOCC1)C2 ZINC000020452169 523612192 /nfs/dbraw/zinc/61/21/92/523612192.db2.gz XFJDJRXCFKSLHS-UHFFFAOYSA-N 1 2 427.549 1.532 50 0 IDAALO CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CC[N@@H+](CCN1CCOCC1)C2 ZINC000020452169 523612206 /nfs/dbraw/zinc/61/22/06/523612206.db2.gz XFJDJRXCFKSLHS-UHFFFAOYSA-N 1 2 427.549 1.532 50 0 IDAALO CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(CC[NH+]1CCOCC1)C2 ZINC000020452169 523612215 /nfs/dbraw/zinc/61/22/15/523612215.db2.gz XFJDJRXCFKSLHS-UHFFFAOYSA-N 1 2 427.549 1.532 50 0 IDAALO COc1ccc(C(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1S(=O)(=O)N1CCCC1 ZINC000022612098 523698220 /nfs/dbraw/zinc/69/82/20/523698220.db2.gz SNABEILNLANWIQ-IYBDPMFKSA-N 1 2 425.551 1.319 50 0 IDAALO COc1ccc(C(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1S(=O)(=O)N1CCCC1 ZINC000022612098 523698222 /nfs/dbraw/zinc/69/82/22/523698222.db2.gz SNABEILNLANWIQ-IYBDPMFKSA-N 1 2 425.551 1.319 50 0 IDAALO CN(C)C(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc[nH+]3)CC1)C(=O)CS2 ZINC000035402830 524026510 /nfs/dbraw/zinc/02/65/10/524026510.db2.gz VEMJZTHNXNYKSR-UHFFFAOYSA-N 1 2 439.541 1.571 50 0 IDAALO COc1ccc(C[NH+]2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)cc1F ZINC000022793586 524031542 /nfs/dbraw/zinc/03/15/42/524031542.db2.gz OHXFIZCWKNUTNJ-UHFFFAOYSA-N 1 2 446.504 1.962 50 0 IDAALO C[C@H]1CCN(C(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)c2ccccc2S1 ZINC000022226212 524239282 /nfs/dbraw/zinc/23/92/82/524239282.db2.gz YFIJMEKUUKAPTD-SFHVURJKSA-N 1 2 432.590 1.380 50 0 IDAALO Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CC[NH+](Cc3ncccc3C)CC2)o1 ZINC000023618993 524461932 /nfs/dbraw/zinc/46/19/32/524461932.db2.gz UYPXZDKJFUAWOT-NRFANRHFSA-N 1 2 425.533 1.326 50 0 IDAALO Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccco1)[NH+](C)C ZINC000011997763 524918359 /nfs/dbraw/zinc/91/83/59/524918359.db2.gz SYHPBCYHTYINCP-OAHLLOKOSA-N 1 2 441.531 1.236 50 0 IDAALO Cc1cc(N2CCN(CC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000035325414 525081224 /nfs/dbraw/zinc/08/12/24/525081224.db2.gz RNFMZXGIDBFCLT-UHFFFAOYSA-N 1 2 443.552 1.316 50 0 IDAALO CS(=O)(=O)c1ccc(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c(S(C)(=O)=O)c1 ZINC000012559515 525253215 /nfs/dbraw/zinc/25/32/15/525253215.db2.gz SMSDBKFFMYBITM-UHFFFAOYSA-N 1 2 448.570 1.464 50 0 IDAALO C[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](CCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000020891147 525949989 /nfs/dbraw/zinc/94/99/89/525949989.db2.gz GWXDZAYHXLBWDF-QGZVFWFLSA-N 1 2 425.485 1.757 50 0 IDAALO Cc1nnc(NC(=O)C[NH+]2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 ZINC000022714447 526361887 /nfs/dbraw/zinc/36/18/87/526361887.db2.gz RHKNFIWJXPDWID-UHFFFAOYSA-N 1 2 432.481 1.511 50 0 IDAALO O=C(NCCS(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1)c1ccc(F)c(F)c1 ZINC000012422828 526367821 /nfs/dbraw/zinc/36/78/21/526367821.db2.gz OSDLMGWVBBQDPP-UHFFFAOYSA-N 1 2 437.512 1.885 50 0 IDAALO O=C([C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCC(OCc2ccccc2)CC1 ZINC000020782581 526462258 /nfs/dbraw/zinc/46/22/58/526462258.db2.gz XEZJHPDTXCSLDH-OAQYLSRUSA-N 1 2 429.561 1.765 50 0 IDAALO O=C([C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCC(OCc2ccccc2)CC1 ZINC000020782584 526531824 /nfs/dbraw/zinc/53/18/24/526531824.db2.gz XEZJHPDTXCSLDH-NRFANRHFSA-N 1 2 429.561 1.765 50 0 IDAALO O=C(NCc1ccco1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000020485644 526774071 /nfs/dbraw/zinc/77/40/71/526774071.db2.gz DSGCNNWUDSULGF-QFIPXVFZSA-N 1 2 433.512 1.971 50 0 IDAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)NN1CC(=O)N(c2cccc(Cl)c2)CC1=O ZINC000035610576 526782274 /nfs/dbraw/zinc/78/22/74/526782274.db2.gz SKPJKQPYXHNUFO-UHFFFAOYSA-N 1 2 441.919 1.369 50 0 IDAALO O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CCC[N@@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000091416426 526816083 /nfs/dbraw/zinc/81/60/83/526816083.db2.gz JYGFTUIGFWAOQT-CQSZACIVSA-N 1 2 425.493 1.236 50 0 IDAALO O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CCC[N@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000091416426 526816088 /nfs/dbraw/zinc/81/60/88/526816088.db2.gz JYGFTUIGFWAOQT-CQSZACIVSA-N 1 2 425.493 1.236 50 0 IDAALO COc1cccc(C(=O)N2[C@H](C(=O)NCC[NH+]3CCOCC3)COC23CCC(C)CC3)c1 ZINC000034921073 555931477 /nfs/dbraw/zinc/93/14/77/555931477.db2.gz KTVFLCMJMWFOBM-VZQLXNMESA-N 1 2 445.560 1.891 50 0 IDAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000008745722 556208965 /nfs/dbraw/zinc/20/89/65/556208965.db2.gz IRIHSHBPCLEVEW-UHFFFAOYSA-N 1 2 436.578 1.425 50 0 IDAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000008745722 556208970 /nfs/dbraw/zinc/20/89/70/556208970.db2.gz IRIHSHBPCLEVEW-UHFFFAOYSA-N 1 2 436.578 1.425 50 0 IDAALO C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC000097527155 556237134 /nfs/dbraw/zinc/23/71/34/556237134.db2.gz PSJFWERFRDMJIM-FRBILKQBSA-N 1 2 445.608 1.454 50 0 IDAALO COc1ccc(F)c(F)c1C(=O)c1c[nH+]c(NC2CCN(S(C)(=O)=O)CC2)nc1N ZINC000013983251 556351043 /nfs/dbraw/zinc/35/10/43/556351043.db2.gz JRNJNYBQQYBCLE-UHFFFAOYSA-N 1 2 441.460 1.413 50 0 in-man IDAALO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)[N@H+](CC=C(C)C)C2)c1C(=O)OC ZINC000011976090 556383135 /nfs/dbraw/zinc/38/31/35/556383135.db2.gz ZGXHCPWYYDKNQK-HOCLYGCPSA-N 1 2 445.476 1.342 50 0 IDAALO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)[N@@H+](CC=C(C)C)C2)c1C(=O)OC ZINC000011976090 556383138 /nfs/dbraw/zinc/38/31/38/556383138.db2.gz ZGXHCPWYYDKNQK-HOCLYGCPSA-N 1 2 445.476 1.342 50 0 IDAALO Cn1cc(C[N@@H+]2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 ZINC000014743896 556439927 /nfs/dbraw/zinc/43/99/27/556439927.db2.gz GBLYEVPULVYMEF-FCHUYYIVSA-N 1 2 445.523 1.547 50 0 IDAALO Cn1cc(C[N@H+]2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 ZINC000014743896 556439929 /nfs/dbraw/zinc/43/99/29/556439929.db2.gz GBLYEVPULVYMEF-FCHUYYIVSA-N 1 2 445.523 1.547 50 0 IDAALO Cn1nc(C(=O)NCC[NH+]2CCOCC2)c2c1CCN(C(=O)c1cccc(Cl)c1F)C2 ZINC000014744465 556440432 /nfs/dbraw/zinc/44/04/32/556440432.db2.gz BWZMSZDRBJXUHI-UHFFFAOYSA-N 1 2 449.914 1.473 50 0 IDAALO Cc1nn(C)cc1C[N@H+]1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccn2)C1 ZINC000014747402 556441938 /nfs/dbraw/zinc/44/19/38/556441938.db2.gz QEGSRMDDURFBSG-JOCHJYFZSA-N 1 2 427.549 1.780 50 0 IDAALO Cc1nn(C)cc1C[N@@H+]1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccn2)C1 ZINC000014747402 556441942 /nfs/dbraw/zinc/44/19/42/556441942.db2.gz QEGSRMDDURFBSG-JOCHJYFZSA-N 1 2 427.549 1.780 50 0 IDAALO Cc1nc(CN2CC[NH+]([C@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)cs1 ZINC000032889911 556518996 /nfs/dbraw/zinc/51/89/96/556518996.db2.gz USGHWZHASREZJJ-MRXNPFEDSA-N 1 2 431.562 1.535 50 0 IDAALO COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2O)CC1 ZINC000015378484 556523510 /nfs/dbraw/zinc/52/35/10/556523510.db2.gz QFENWEPJEWEKJN-HXUWFJFHSA-N 1 2 436.512 1.896 50 0 IDAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCCC[NH+]1CCCCC1)c2=O ZINC000032959236 556541452 /nfs/dbraw/zinc/54/14/52/556541452.db2.gz PIAVHKOIFINBGF-UHFFFAOYSA-N 1 2 432.546 1.854 50 0 IDAALO CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000013679887 556556100 /nfs/dbraw/zinc/55/61/00/556556100.db2.gz MNIQLKZYVJBQFT-UHFFFAOYSA-N 1 2 435.521 1.854 50 0 IDAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Cc1cccc(O)c1 ZINC000072308186 556564560 /nfs/dbraw/zinc/56/45/60/556564560.db2.gz HMQBASDMSBAKFP-UHFFFAOYSA-N 1 2 443.569 1.846 50 0 IDAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Cc1cccc(O)c1 ZINC000072308186 556564562 /nfs/dbraw/zinc/56/45/62/556564562.db2.gz HMQBASDMSBAKFP-UHFFFAOYSA-N 1 2 443.569 1.846 50 0 IDAALO O=S(=O)(c1ccc(NC(=S)N2CCN(c3cccc[nH+]3)CC2)cc1)N1CCOCC1 ZINC000016182746 556587251 /nfs/dbraw/zinc/58/72/51/556587251.db2.gz IIIBCIWPFDGKSP-UHFFFAOYSA-N 1 2 447.586 1.622 50 0 IDAALO COc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)c(OC)c1 ZINC000038528113 556613105 /nfs/dbraw/zinc/61/31/05/556613105.db2.gz UWNBGBSNBLPWHL-UHFFFAOYSA-N 1 2 428.493 1.685 50 0 IDAALO COc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)c(OC)c1 ZINC000038528113 556613108 /nfs/dbraw/zinc/61/31/08/556613108.db2.gz UWNBGBSNBLPWHL-UHFFFAOYSA-N 1 2 428.493 1.685 50 0 IDAALO O=S(=O)(c1ccc(F)cc1F)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038530793 556613404 /nfs/dbraw/zinc/61/34/04/556613404.db2.gz JUIYPAIMXFZFOK-UHFFFAOYSA-N 1 2 425.461 1.102 50 0 IDAALO O=S(=O)(c1ccc(F)cc1F)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038530793 556613407 /nfs/dbraw/zinc/61/34/07/556613407.db2.gz JUIYPAIMXFZFOK-UHFFFAOYSA-N 1 2 425.461 1.102 50 0 IDAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000018156323 556685586 /nfs/dbraw/zinc/68/55/86/556685586.db2.gz SJESSGVYNYILGY-PMACEKPBSA-N 1 2 437.500 1.619 50 0 IDAALO COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000033034106 556715807 /nfs/dbraw/zinc/71/58/07/556715807.db2.gz CNVIRNNBPXNMAE-UHFFFAOYSA-N 1 2 436.509 1.412 50 0 IDAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1 ZINC000054277986 556729823 /nfs/dbraw/zinc/72/98/23/556729823.db2.gz GOPRDOIPXZQVEI-NRFANRHFSA-N 1 2 435.528 1.164 50 0 IDAALO O=C(NCC[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2 ZINC000055075710 556734017 /nfs/dbraw/zinc/73/40/17/556734017.db2.gz HIDICOWIIMRRQD-UHFFFAOYSA-N 1 2 425.441 1.332 50 0 IDAALO c1cc(C[NH+]2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)cc2c1OCO2 ZINC000055568828 556742564 /nfs/dbraw/zinc/74/25/64/556742564.db2.gz IWRLNSGYIVSLOP-UHFFFAOYSA-N 1 2 441.517 1.617 50 0 IDAALO COc1cccc(N2C[C@@H](C(=O)N3CC[NH+](CCn4nc(C)cc4C)CC3)CC2=O)c1 ZINC000062022068 556766011 /nfs/dbraw/zinc/76/60/11/556766011.db2.gz YZUJJRZMJIZQLS-IBGZPJMESA-N 1 2 425.533 1.706 50 0 IDAALO C[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccccc1)S(C)(=O)=O ZINC000019681133 556841597 /nfs/dbraw/zinc/84/15/97/556841597.db2.gz WIWQHUCOZPKSOP-QGZVFWFLSA-N 1 2 445.541 1.914 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)cc1Cl ZINC000067601837 556843256 /nfs/dbraw/zinc/84/32/56/556843256.db2.gz LVOSELXREIQKPF-UHFFFAOYSA-N 1 2 434.909 1.835 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)CN3CC(=O)N2CCCC2)CC1 ZINC000033129788 556869298 /nfs/dbraw/zinc/86/92/98/556869298.db2.gz IEASLXIGVJKANA-UHFFFAOYSA-N 1 2 434.606 1.733 50 0 IDAALO COc1ccc(/C=C/C(=O)NCC[NH+]2CCOCC2)cc1S(=O)(=O)N1CCCCC1 ZINC000019789665 556914631 /nfs/dbraw/zinc/91/46/31/556914631.db2.gz MUJPOADCBONZCK-SOFGYWHQSA-N 1 2 437.562 1.331 50 0 IDAALO CCOC(=O)[C@H]([NH3+])CS[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O ZINC000019814820 556919548 /nfs/dbraw/zinc/91/95/48/556919548.db2.gz NXQCKDNMDMGVKK-NEPJUHHUSA-N 1 2 448.282 1.547 50 0 IDAALO C[NH+]1CCN(C2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000019901707 556941988 /nfs/dbraw/zinc/94/19/88/556941988.db2.gz CJUOYJPMWNCPHI-UHFFFAOYSA-N 1 2 431.661 1.862 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000020112360 556986590 /nfs/dbraw/zinc/98/65/90/556986590.db2.gz IYGZQMUGGAYZSD-NRFANRHFSA-N 1 2 430.892 1.986 50 0 IDAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(-c3n[nH]cc3C(=O)N3CCCC3)oc2C)CC1 ZINC000097111119 556990127 /nfs/dbraw/zinc/99/01/27/556990127.db2.gz GHMPSQYQEUNLKJ-UHFFFAOYSA-N 1 2 435.550 1.930 50 0 IDAALO COCCN1CC[C@@H]([N@@H+]2CCCN(C(=O)c3ccccc3OC(F)(F)F)CC2)C1=O ZINC000097124584 556991039 /nfs/dbraw/zinc/99/10/39/556991039.db2.gz UMXXMDYJBCUIJW-MRXNPFEDSA-N 1 2 429.439 1.980 50 0 IDAALO COCCN1CC[C@@H]([N@H+]2CCCN(C(=O)c3ccccc3OC(F)(F)F)CC2)C1=O ZINC000097124584 556991042 /nfs/dbraw/zinc/99/10/42/556991042.db2.gz UMXXMDYJBCUIJW-MRXNPFEDSA-N 1 2 429.439 1.980 50 0 IDAALO COc1ccc(F)cc1C[NH+]1CCN(CN2C(=O)C(=O)N(Cc3cccs3)C2=O)CC1 ZINC000022921647 557047411 /nfs/dbraw/zinc/04/74/11/557047411.db2.gz HGVHUJYEONFNCU-UHFFFAOYSA-N 1 2 446.504 1.962 50 0 IDAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022931828 557050554 /nfs/dbraw/zinc/05/05/54/557050554.db2.gz SKKLGVGWCIZQQL-LJQANCHMSA-N 1 2 445.608 1.669 50 0 IDAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022931828 557050557 /nfs/dbraw/zinc/05/05/57/557050557.db2.gz SKKLGVGWCIZQQL-LJQANCHMSA-N 1 2 445.608 1.669 50 0 IDAALO C[C@@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccccc2C[NH+]2CCOCC2)C[C@@H](C)O1 ZINC000048274255 557051548 /nfs/dbraw/zinc/05/15/48/557051548.db2.gz PSPOZBKXNOAIMB-IAGOWNOFSA-N 1 2 440.566 1.079 50 0 IDAALO CCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c1)NC(=O)CCC2=O ZINC000033276668 557057405 /nfs/dbraw/zinc/05/74/05/557057405.db2.gz QHBIKPVMDYLICH-UHFFFAOYSA-N 1 2 445.545 1.730 50 0 IDAALO Cc1cccc(N2CC[NH+](CCNC(=O)c3nc(N4CCOCC4)ncc3Cl)CC2)c1 ZINC000048300018 557062043 /nfs/dbraw/zinc/06/20/43/557062043.db2.gz OBKKZHMBBALBFB-UHFFFAOYSA-N 1 2 444.967 1.827 50 0 IDAALO Cc1ncc(C[N@@H+](C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 ZINC000048324002 557065064 /nfs/dbraw/zinc/06/50/64/557065064.db2.gz GVEOGNIIJCDYGZ-CQSZACIVSA-N 1 2 438.575 1.931 50 0 IDAALO Cc1ncc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 ZINC000048324002 557065067 /nfs/dbraw/zinc/06/50/67/557065067.db2.gz GVEOGNIIJCDYGZ-CQSZACIVSA-N 1 2 438.575 1.931 50 0 IDAALO O=C(NCc1cnc(-c2ccccc2)s1)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000023153370 557069842 /nfs/dbraw/zinc/06/98/42/557069842.db2.gz ZKOBKBXKLNILJK-SFHVURJKSA-N 1 2 428.558 1.997 50 0 IDAALO O=C(C[NH+]1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)CC1)N1CCCC1 ZINC000023178881 557070887 /nfs/dbraw/zinc/07/08/87/557070887.db2.gz RMMLMWUZLJKGJD-UHFFFAOYSA-N 1 2 442.947 1.930 50 0 IDAALO CC(C)[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023462785 557093178 /nfs/dbraw/zinc/09/31/78/557093178.db2.gz MCZNHNQDDRTOJZ-MRXNPFEDSA-N 1 2 427.534 1.528 50 0 IDAALO COc1ccc(C[NH+]2CCN(C(=O)Cc3c(C)nc4nc(N)nn4c3C)CC2)cc1F ZINC000024637977 557093283 /nfs/dbraw/zinc/09/32/83/557093283.db2.gz NXLZNHVJPJVVAZ-UHFFFAOYSA-N 1 2 427.484 1.358 50 0 IDAALO COc1ccc(OCC[NH+]2CCN(C(=O)CCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 ZINC000023641215 557102124 /nfs/dbraw/zinc/10/21/24/557102124.db2.gz SJDGBNVVQZIFBQ-UHFFFAOYSA-N 1 2 444.532 1.473 50 0 IDAALO CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000023674162 557105442 /nfs/dbraw/zinc/10/54/42/557105442.db2.gz FJPLGJDUBRILPR-ICSRJNTNSA-N 1 2 425.595 1.200 50 0 IDAALO C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCOCC1)C2=O ZINC000023673912 557105448 /nfs/dbraw/zinc/10/54/48/557105448.db2.gz CVZVQAFIRWGZSI-SBUREZEXSA-N 1 2 428.533 1.636 50 0 IDAALO O=C(CSc1nnnn1C1CCCC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023805021 557116745 /nfs/dbraw/zinc/11/67/45/557116745.db2.gz MODMXKHOFSNSMI-UHFFFAOYSA-N 1 2 430.534 1.953 50 0 IDAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CCS(=O)(=O)CCC(N)=O)CC2 ZINC000023865022 557120914 /nfs/dbraw/zinc/12/09/14/557120914.db2.gz KZRKLXLAGOZFRI-QFIPXVFZSA-N 1 2 432.542 1.942 50 0 IDAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CCS(=O)(=O)CCC(N)=O)CC2 ZINC000023865022 557120916 /nfs/dbraw/zinc/12/09/16/557120916.db2.gz KZRKLXLAGOZFRI-QFIPXVFZSA-N 1 2 432.542 1.942 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 ZINC000024608370 557153876 /nfs/dbraw/zinc/15/38/76/557153876.db2.gz FIKNQXKOLIQFFR-UHFFFAOYSA-N 1 2 429.970 1.330 50 0 IDAALO COc1ccccc1N1CCN(C(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000018182040 557246554 /nfs/dbraw/zinc/24/65/54/557246554.db2.gz RILGSHMZUBPZEM-UHFFFAOYSA-N 1 2 437.544 1.868 50 0 IDAALO O=C(NCC[NH+]1CCN(Cc2nc(COc3ccc(F)cc3)no2)CC1)c1ccco1 ZINC000027282747 557259791 /nfs/dbraw/zinc/25/97/91/557259791.db2.gz SSTALOWCFAUOOQ-UHFFFAOYSA-N 1 2 429.452 1.928 50 0 IDAALO O=S1(=O)CC[C@H](Cc2nc3ccccc3n2C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000023883426 557376767 /nfs/dbraw/zinc/37/67/67/557376767.db2.gz LSNSMACVATYTNP-QGZVFWFLSA-N 1 2 426.546 1.583 50 0 IDAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)c3oc(C)nc3C)c2)CC1 ZINC000408521017 557413343 /nfs/dbraw/zinc/41/33/43/557413343.db2.gz FRVLTWOOPAEYCZ-QGZVFWFLSA-N 1 2 436.534 1.621 50 0 IDAALO Cn1cc(S(N)(=O)=O)cc1C(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000024528101 557439798 /nfs/dbraw/zinc/43/97/98/557439798.db2.gz MIDVCVLLAMILID-UHFFFAOYSA-N 1 2 426.926 1.163 50 0 IDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1ccc(F)cc1 ZINC000105022813 557473095 /nfs/dbraw/zinc/47/30/95/557473095.db2.gz VPCBQLNSNZGVJW-VQTJNVASSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1ccc(F)cc1 ZINC000105022813 557473097 /nfs/dbraw/zinc/47/30/97/557473097.db2.gz VPCBQLNSNZGVJW-VQTJNVASSA-N 1 2 426.529 1.791 50 0 IDAALO COC(=O)Cn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000002228975 562926491 /nfs/dbraw/zinc/92/64/91/562926491.db2.gz BCWYUYNEIBXTKY-UHFFFAOYSA-N 1 2 439.516 1.061 50 0 IDAALO COC(=O)Cn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056895993 563142684 /nfs/dbraw/zinc/14/26/84/563142684.db2.gz CCACWSIHQQFNLX-UHFFFAOYSA-N 1 2 447.495 1.799 50 0 IDAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)C(=O)NC[C@@H]1CCCO1 ZINC000056945255 563142767 /nfs/dbraw/zinc/14/27/67/563142767.db2.gz SIITVMGMRMPQQN-VQTJNVASSA-N 1 2 426.517 1.554 50 0 IDAALO O=C(CCc1nnc2ccc(NCc3ccc(Cl)cc3)nn21)NCC[NH+]1CCOCC1 ZINC000015776520 568823939 /nfs/dbraw/zinc/82/39/39/568823939.db2.gz VRVKUGFPKIRAIF-UHFFFAOYSA-N 1 2 443.939 1.771 50 0 IDAALO Cc1ccc([C@H](CN2CCOCC2)[NH2+]Cc2nc3ccccc3c(=O)n2CC(N)=O)cc1 ZINC000049592410 568856487 /nfs/dbraw/zinc/85/64/87/568856487.db2.gz PDYIOYVYHGODSI-NRFANRHFSA-N 1 2 435.528 1.353 50 0 IDAALO O=C(NCc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000575608685 568878400 /nfs/dbraw/zinc/87/84/00/568878400.db2.gz XRZFZABYVBKNAB-UHFFFAOYSA-N 1 2 448.531 1.483 50 0 IDAALO CCOC(=O)C(=O)C(N=Nc1ccccc1OC)C(=O)N[NH+]=Cc1ccc(N(C)C)cc1 ZINC000252626719 568926409 /nfs/dbraw/zinc/92/64/09/568926409.db2.gz REIUTOYNGVAEFR-UHFFFAOYSA-N 1 2 439.472 1.812 50 0 IDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COc2ccccc2)CCO1)C(=O)c1ccccc1 ZINC000169680471 568991682 /nfs/dbraw/zinc/99/16/82/568991682.db2.gz DDLMOUYHLTUOLJ-GGAORHGYSA-N 1 2 428.529 1.916 50 0 IDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccccc2)CCO1)C(=O)c1ccccc1 ZINC000169680471 568991683 /nfs/dbraw/zinc/99/16/83/568991683.db2.gz DDLMOUYHLTUOLJ-GGAORHGYSA-N 1 2 428.529 1.916 50 0 IDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000169680490 568991935 /nfs/dbraw/zinc/99/19/35/568991935.db2.gz HPOKLKIGCJOYPB-WOJBJXKFSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000169680490 568991938 /nfs/dbraw/zinc/99/19/38/568991938.db2.gz HPOKLKIGCJOYPB-WOJBJXKFSA-N 1 2 426.529 1.791 50 0 IDAALO CCCN1c2ccccc2[C@@]2(Nc3ccccc3C(=O)N2CCC[NH+]2CCOCC2)C1=O ZINC000036357543 569085133 /nfs/dbraw/zinc/08/51/33/569085133.db2.gz CLPNRNATXVMMGF-VWLOTQADSA-N 1 2 434.540 1.577 50 0 IDAALO Cn1cc[nH+]c1[C@H](NC(=O)Cn1nnn(-c2cccs2)c1=O)c1ccc(Cl)cc1 ZINC000036396041 569098811 /nfs/dbraw/zinc/09/88/11/569098811.db2.gz COQVANQUJTWZQJ-MRXNPFEDSA-N 1 2 429.893 1.783 50 0 IDAALO O=C(c1noc2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc21)N1CCCC1 ZINC000065115179 569106649 /nfs/dbraw/zinc/10/66/49/569106649.db2.gz DQODTPBHKCCYMO-UHFFFAOYSA-N 1 2 441.513 1.970 50 0 IDAALO COc1ccc(CNC(=O)c2cnc(N3CCN(c4cccc[nH+]4)CC3)nc2N)c(OC)c1 ZINC000065154784 569112363 /nfs/dbraw/zinc/11/23/63/569112363.db2.gz NSVXEPQPJHRLEN-UHFFFAOYSA-N 1 2 449.515 1.728 50 0 IDAALO CC(C)C(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)NCC[NH+]2CCOCC2)CC3)CC1 ZINC000065273606 569129900 /nfs/dbraw/zinc/12/99/00/569129900.db2.gz VRKNRYUJOFWLLO-QGZVFWFLSA-N 1 2 449.621 1.001 50 0 IDAALO CC[C@@]1([NH+]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292212 569130698 /nfs/dbraw/zinc/13/06/98/569130698.db2.gz PXSQGXGQNZEBNW-GOSISDBHSA-N 1 2 433.571 1.255 50 0 IDAALO CCOC(=O)c1sc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)c(C(=O)OCC)c1C ZINC000007141442 569137474 /nfs/dbraw/zinc/13/74/74/569137474.db2.gz KBEBAPNUUDNYIP-UHFFFAOYSA-N 1 2 425.507 1.546 50 0 IDAALO C[NH+]1CCN(n2c3c(c(SCC(=O)N4CCc5ccccc54)nc2=O)CCC3)CC1 ZINC000010255112 569153943 /nfs/dbraw/zinc/15/39/43/569153943.db2.gz ABIDCXQCHKXAIZ-UHFFFAOYSA-N 1 2 425.558 1.297 50 0 IDAALO COc1cn(CC(=O)NC[C@H]2CCCO2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974670 569168672 /nfs/dbraw/zinc/16/86/72/569168672.db2.gz VHTUBVVIQRTPMT-OAQYLSRUSA-N 1 2 440.544 1.474 50 0 IDAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1)c1cnccn1 ZINC000017156158 569175182 /nfs/dbraw/zinc/17/51/82/569175182.db2.gz SJVSXLPGAKFQAS-UHFFFAOYSA-N 1 2 447.478 1.512 50 0 IDAALO O=C(CCC[NH+]1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Br)cc1 ZINC000253417781 569266456 /nfs/dbraw/zinc/26/64/56/569266456.db2.gz VDQNMXWFFJJSSP-UHFFFAOYSA-N 1 2 438.366 1.888 50 0 IDAALO O=C1CC[C@@H](CSc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cn2)N1 ZINC000253418749 569266690 /nfs/dbraw/zinc/26/66/90/569266690.db2.gz QKCVCYZAZVFSLY-SFHVURJKSA-N 1 2 446.598 1.959 50 0 IDAALO O=S(=O)(c1ccc(F)cc1)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccc2c(c1)OCO2 ZINC000013371486 569315049 /nfs/dbraw/zinc/31/50/49/569315049.db2.gz IHXLDZDPCFUFEZ-YJBOKZPZSA-N 1 2 427.475 1.284 50 0 IDAALO COc1ccc(OCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013371381 569315097 /nfs/dbraw/zinc/31/50/97/569315097.db2.gz LMAWETSAUMIIIN-PMACEKPBSA-N 1 2 439.555 1.612 50 0 IDAALO Cn1cc[nH+]c1[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCSc1nnnn1C ZINC000328590611 569316953 /nfs/dbraw/zinc/31/69/53/569316953.db2.gz HPBGHQCBUJDOIV-ZDUSSCGKSA-N 1 2 436.542 1.246 50 0 IDAALO Cn1cc[nH+]c1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCSc1nnnn1C ZINC000328590610 569316966 /nfs/dbraw/zinc/31/69/66/569316966.db2.gz HPBGHQCBUJDOIV-CYBMUJFWSA-N 1 2 436.542 1.246 50 0 IDAALO CCn1cc(S(=O)(=O)N2CC[NH+](CCCc3nc(-c4cccs4)no3)CC2)cn1 ZINC000078737255 569318729 /nfs/dbraw/zinc/31/87/29/569318729.db2.gz NHPKQOXEPSMFNI-UHFFFAOYSA-N 1 2 436.563 1.954 50 0 IDAALO Cc1nsc(N2CCC[N@H+](CC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)CC2)n1 ZINC000078950461 569320492 /nfs/dbraw/zinc/32/04/92/569320492.db2.gz NFXCIAOCCNHPBL-UHFFFAOYSA-N 1 2 443.577 1.735 50 0 IDAALO Cc1nsc(N2CCC[N@@H+](CC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)CC2)n1 ZINC000078950461 569320494 /nfs/dbraw/zinc/32/04/94/569320494.db2.gz NFXCIAOCCNHPBL-UHFFFAOYSA-N 1 2 443.577 1.735 50 0 IDAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCc3ccccc3[C@@H]2CO)C1=O ZINC000079074997 569324670 /nfs/dbraw/zinc/32/46/70/569324670.db2.gz UYOUVTFSCXSZLS-GBXCKJPGSA-N 1 2 436.512 1.553 50 0 IDAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCc3ccccc3[C@@H]2CO)C1=O ZINC000079074997 569324671 /nfs/dbraw/zinc/32/46/71/569324671.db2.gz UYOUVTFSCXSZLS-GBXCKJPGSA-N 1 2 436.512 1.553 50 0 IDAALO C[C@H](C(=O)N1CCCCC1)[NH+]1CCN(c2ncnc3c2c(Br)nn3C)CC1 ZINC000079106135 569325927 /nfs/dbraw/zinc/32/59/27/569325927.db2.gz PVDMATAXIBNMCA-CYBMUJFWSA-N 1 2 436.358 1.649 50 0 IDAALO COc1ccc2cnn(CC(=O)N3CC[NH+](CCc4ccccn4)CC3)c(=O)c2c1OC ZINC000079493203 569331410 /nfs/dbraw/zinc/33/14/10/569331410.db2.gz UEGVLEWZVMFYMY-UHFFFAOYSA-N 1 2 437.500 1.196 50 0 IDAALO O=C(NCCS(=O)(=O)N1CCc2ccccc21)[C@@H](c1ccccc1)[NH+]1CCC(O)CC1 ZINC000095348900 569361609 /nfs/dbraw/zinc/36/16/09/569361609.db2.gz FWNXBCOPSLSZKY-JOCHJYFZSA-N 1 2 443.569 1.693 50 0 IDAALO O=C1N[C@]2(CCc3ccccc3C2)C(=O)N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000095350640 569361996 /nfs/dbraw/zinc/36/19/96/569361996.db2.gz AVLRBZAKEAXQOZ-VWLOTQADSA-N 1 2 448.523 1.970 50 0 IDAALO CC[C@H](O)C[NH+]1CCN(S(=O)(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1 ZINC000095461715 569369911 /nfs/dbraw/zinc/36/99/11/569369911.db2.gz FJGJEEPSXJOYMH-VQTJNVASSA-N 1 2 439.578 1.506 50 0 IDAALO Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000095476003 569372928 /nfs/dbraw/zinc/37/29/28/569372928.db2.gz SDRZKCROAHFAQO-VMPITWQZSA-N 1 2 438.572 1.754 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3nc(NCCO)c4ccccc4[nH+]3)CC2)cc1 ZINC000095947957 569376467 /nfs/dbraw/zinc/37/64/67/569376467.db2.gz FWBUKZGSAMIWLR-UHFFFAOYSA-N 1 2 443.529 1.554 50 0 IDAALO C[N@H+](Cc1coc(-c2ccc(S(C)(=O)=O)cc2)n1)C1CCN(S(C)(=O)=O)CC1 ZINC000095976772 569377586 /nfs/dbraw/zinc/37/75/86/569377586.db2.gz SYMZPXHHOGHSHJ-UHFFFAOYSA-N 1 2 427.548 1.601 50 0 IDAALO C[N@@H+](Cc1coc(-c2ccc(S(C)(=O)=O)cc2)n1)C1CCN(S(C)(=O)=O)CC1 ZINC000095976772 569377587 /nfs/dbraw/zinc/37/75/87/569377587.db2.gz SYMZPXHHOGHSHJ-UHFFFAOYSA-N 1 2 427.548 1.601 50 0 IDAALO Cn1c2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc2oc1=O ZINC000096025710 569380822 /nfs/dbraw/zinc/38/08/22/569380822.db2.gz PLNXRWRWXATNTL-UHFFFAOYSA-N 1 2 434.493 1.371 50 0 IDAALO CS(=O)(=O)Nc1cccc(CNC(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000028423641 569409909 /nfs/dbraw/zinc/40/99/09/569409909.db2.gz LWDWWDPATZVESI-UHFFFAOYSA-N 1 2 432.546 1.890 50 0 IDAALO COCCNC(=O)COc1coc(C[NH+]2CCN(c3ccccc3OC)CC2)cc1=O ZINC000056949934 569428352 /nfs/dbraw/zinc/42/83/52/569428352.db2.gz HJUCJIQWNDIHDL-UHFFFAOYSA-N 1 2 431.489 1.112 50 0 IDAALO Cc1cc(C(=O)N2CC[NH+](C)CC2)nn1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000056999877 569429141 /nfs/dbraw/zinc/42/91/41/569429141.db2.gz HAVPDBSQEJIJKN-UHFFFAOYSA-N 1 2 428.512 1.067 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000057415826 569434218 /nfs/dbraw/zinc/43/42/18/569434218.db2.gz ROWBZNWQXMJMCU-LJQANCHMSA-N 1 2 430.505 1.454 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@@H]1c1ccccc1OCC ZINC000057415826 569434219 /nfs/dbraw/zinc/43/42/19/569434219.db2.gz ROWBZNWQXMJMCU-LJQANCHMSA-N 1 2 430.505 1.454 50 0 IDAALO C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NC[C@H](c1cccs1)[NH+]1CCOCC1)C2=O ZINC000230113864 569438328 /nfs/dbraw/zinc/43/83/28/569438328.db2.gz OMBTXRBPJZOEOW-ZOCZFRKYSA-N 1 2 434.562 1.738 50 0 IDAALO NS(=O)(=O)c1ccc(CNC(=O)N2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)cc1 ZINC000058157594 569449014 /nfs/dbraw/zinc/44/90/14/569449014.db2.gz FQTNRZHWSFHANT-UHFFFAOYSA-N 1 2 446.529 1.133 50 0 IDAALO Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@H+](CC(=O)Nc3ccccc3C(N)=O)C2)cc1 ZINC000058325043 569453083 /nfs/dbraw/zinc/45/30/83/569453083.db2.gz XVZAETNESSDUQQ-KRWDZBQOSA-N 1 2 444.557 1.723 50 0 IDAALO Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@@H+](CC(=O)Nc3ccccc3C(N)=O)C2)cc1 ZINC000058325043 569453084 /nfs/dbraw/zinc/45/30/84/569453084.db2.gz XVZAETNESSDUQQ-KRWDZBQOSA-N 1 2 444.557 1.723 50 0 IDAALO C[N@@H+]1CCc2c3c(N)c(C(=O)NC[C@@H]4CCCO4)sc3nc(N3CCOCC3)c2C1 ZINC000031811448 569457861 /nfs/dbraw/zinc/45/78/61/569457861.db2.gz GZNBOOXBTCGPMY-ZDUSSCGKSA-N 1 2 431.562 1.612 50 0 IDAALO C[N@H+]1CCc2c3c(N)c(C(=O)NC[C@@H]4CCCO4)sc3nc(N3CCOCC3)c2C1 ZINC000031811448 569457862 /nfs/dbraw/zinc/45/78/62/569457862.db2.gz GZNBOOXBTCGPMY-ZDUSSCGKSA-N 1 2 431.562 1.612 50 0 IDAALO Cc1cc(C)n(-c2cc(NCCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)[nH+]cn2)n1 ZINC000038670404 569466386 /nfs/dbraw/zinc/46/63/86/569466386.db2.gz ZIQYSDKABYPCTL-UHFFFAOYSA-N 1 2 443.533 1.371 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(F)c(F)c1 ZINC000067285957 569466903 /nfs/dbraw/zinc/46/69/03/569466903.db2.gz ZFBVVBZKOFRBAK-SFHVURJKSA-N 1 2 437.443 1.975 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3cc[nH+]c3)C2)cc1 ZINC000009059599 569499354 /nfs/dbraw/zinc/49/93/54/569499354.db2.gz SXYVMXLCDAMJIC-KRWDZBQOSA-N 1 2 433.534 1.449 50 0 IDAALO Cn1cnc2c1c(=O)n(CCCSc1[nH+]cnc3c1cnn3-c1ccccc1)c(=O)n2C ZINC000009115801 569502864 /nfs/dbraw/zinc/50/28/64/569502864.db2.gz HYDLPBKKCABCQQ-UHFFFAOYSA-N 1 2 448.512 1.745 50 0 IDAALO CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009218364 569512401 /nfs/dbraw/zinc/51/24/01/569512401.db2.gz CDNRNUWIXGRLCB-LJQANCHMSA-N 1 2 427.530 1.494 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(=O)n(C)c1=O ZINC000009579245 569548472 /nfs/dbraw/zinc/54/84/72/569548472.db2.gz TUSXYNHSTHHDOU-MRXNPFEDSA-N 1 2 442.516 1.720 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(=O)n(C)c1=O ZINC000009579245 569548473 /nfs/dbraw/zinc/54/84/73/569548473.db2.gz TUSXYNHSTHHDOU-MRXNPFEDSA-N 1 2 442.516 1.720 50 0 IDAALO CCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4cc[nH+]c4)nn3)CC2)cc1 ZINC000070641131 569549082 /nfs/dbraw/zinc/54/90/82/569549082.db2.gz ROSWEQXCQWAKKO-UHFFFAOYSA-N 1 2 441.517 1.522 50 0 IDAALO Cc1cn2c(nc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010233359 569579547 /nfs/dbraw/zinc/57/95/47/569579547.db2.gz GWKPEXPBDHSARX-UHFFFAOYSA-N 1 2 435.463 1.932 50 0 IDAALO Cc1cc(N2CCN(C(=O)C3=CN4CCS(=O)(=O)N=C4C=C3)CC2)nc(C(C)C)[nH+]1 ZINC000011077373 132337178 /nfs/dbraw/zinc/33/71/78/132337178.db2.gz LNBFIPBSIDHVPY-UHFFFAOYSA-N 1 2 430.534 1.055 50 0 IDAALO CC(C)n1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 ZINC000035505919 520049549 /nfs/dbraw/zinc/04/95/49/520049549.db2.gz DMTGONIWPQMMKC-SFHVURJKSA-N 1 2 446.577 1.609 50 0 IDAALO CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC[NH+]3CCOCC3)c2)cc1 ZINC000012557242 521133052 /nfs/dbraw/zinc/13/30/52/521133052.db2.gz TYHHVJYXEIFUKU-UHFFFAOYSA-N 1 2 433.530 1.948 50 0 IDAALO CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CN1CC[NH+](Cc2ccco2)CC1 ZINC000023095787 521390140 /nfs/dbraw/zinc/39/01/40/521390140.db2.gz RSAMZDQZXKRXSS-UHFFFAOYSA-N 1 2 434.518 1.681 50 0 IDAALO COC(=O)c1c2c(sc1NC(=O)CN1CC[NH+]([C@H](C)C(=O)NC3CC3)CC1)CCC2 ZINC000022194578 521784240 /nfs/dbraw/zinc/78/42/40/521784240.db2.gz GCFGWHDYHVHHOG-CYBMUJFWSA-N 1 2 434.562 1.247 50 0 IDAALO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)ccc1OCC(N)=O ZINC000021409345 522083408 /nfs/dbraw/zinc/08/34/08/522083408.db2.gz MWISDIJBXNMHDV-UHFFFAOYSA-N 1 2 425.485 1.452 50 0 IDAALO COc1cc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCC2CCOCC2)cc(OC)c1 ZINC000012572704 522386106 /nfs/dbraw/zinc/38/61/06/522386106.db2.gz WCRLHIBLQQOKSG-NRFANRHFSA-N 1 2 433.549 1.669 50 0 IDAALO COc1cc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCC2CCOCC2)cc(OC)c1 ZINC000012572704 522386113 /nfs/dbraw/zinc/38/61/13/522386113.db2.gz WCRLHIBLQQOKSG-NRFANRHFSA-N 1 2 433.549 1.669 50 0 IDAALO CCn1ccnc1CN(C)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1C ZINC000012430511 523524839 /nfs/dbraw/zinc/52/48/39/523524839.db2.gz BVIQKESPMVNLTA-IBGZPJMESA-N 1 2 427.549 1.878 50 0 IDAALO CCn1ccnc1CN(C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1C ZINC000012430511 523524848 /nfs/dbraw/zinc/52/48/48/523524848.db2.gz BVIQKESPMVNLTA-IBGZPJMESA-N 1 2 427.549 1.878 50 0 IDAALO CCn1ccnc1CN(C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1C ZINC000012430512 523525277 /nfs/dbraw/zinc/52/52/77/523525277.db2.gz BVIQKESPMVNLTA-LJQANCHMSA-N 1 2 427.549 1.878 50 0 IDAALO CCn1ccnc1CN(C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1C ZINC000012430512 523525285 /nfs/dbraw/zinc/52/52/85/523525285.db2.gz BVIQKESPMVNLTA-LJQANCHMSA-N 1 2 427.549 1.878 50 0 IDAALO C[NH+]1CCN(C(=O)CN2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4cccc(Cl)c43)CC2)CC1 ZINC000020744909 523874412 /nfs/dbraw/zinc/87/44/12/523874412.db2.gz FDOGEZZMAWTIRR-FQEVSTJZSA-N 1 2 433.940 1.339 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)CC1 ZINC000035513004 523916450 /nfs/dbraw/zinc/91/64/50/523916450.db2.gz JTNBINCJKHLGEB-UHFFFAOYSA-N 1 2 447.517 1.199 50 0 IDAALO COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000012444833 523921494 /nfs/dbraw/zinc/92/14/94/523921494.db2.gz QUZTYTPGPQGBMA-UHFFFAOYSA-N 1 2 432.546 1.291 50 0 IDAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3c4ccccc4oc3=O)CC2)c(OC)c1OC ZINC000020994087 524031344 /nfs/dbraw/zinc/03/13/44/524031344.db2.gz XLVVMAHLVPKQBL-UHFFFAOYSA-N 1 2 441.484 1.965 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cn(C)nc2C)c(C)c1C ZINC000012760339 524034300 /nfs/dbraw/zinc/03/43/00/524034300.db2.gz WFVQXIRDNMXOIQ-FQEVSTJZSA-N 1 2 427.549 1.703 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cn(C)nc2C)c(C)c1C ZINC000012760339 524034302 /nfs/dbraw/zinc/03/43/02/524034302.db2.gz WFVQXIRDNMXOIQ-FQEVSTJZSA-N 1 2 427.549 1.703 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCOc2ccccc2)cc1OC ZINC000012195371 524034567 /nfs/dbraw/zinc/03/45/67/524034567.db2.gz ZXTOJDBULWGONQ-HXUWFJFHSA-N 1 2 441.528 1.932 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCOc2ccccc2)cc1OC ZINC000012195371 524034569 /nfs/dbraw/zinc/03/45/69/524034569.db2.gz ZXTOJDBULWGONQ-HXUWFJFHSA-N 1 2 441.528 1.932 50 0 IDAALO C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022787354 524088648 /nfs/dbraw/zinc/08/86/48/524088648.db2.gz QRCJAQPSJVAUKS-GHTZIAJQSA-N 1 2 429.586 1.991 50 0 IDAALO Cc1cc(C(C)(C)C)ccc1OC[C@H](O)C[NH+]1CCN(C(=O)CN2CCOCC2)CC1 ZINC000022091065 524202177 /nfs/dbraw/zinc/20/21/77/524202177.db2.gz LFWYCBINDQGJBF-OAQYLSRUSA-N 1 2 433.593 1.509 50 0 IDAALO COc1ccccc1NC(=O)CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2 ZINC000022908834 524596883 /nfs/dbraw/zinc/59/68/83/524596883.db2.gz CHGSCJKPPKPPFI-UHFFFAOYSA-N 1 2 444.557 1.804 50 0 IDAALO COc1ccc(OCC(=O)NCCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000012163194 524933056 /nfs/dbraw/zinc/93/30/56/524933056.db2.gz OCOFYIJHJFFNHW-UHFFFAOYSA-N 1 2 448.545 1.127 50 0 IDAALO COc1ccc([C@H](NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2[nH+]ccn2C)cc1 ZINC000012506904 525363728 /nfs/dbraw/zinc/36/37/28/525363728.db2.gz FIKZQDHKTVXKMS-SFHVURJKSA-N 1 2 427.486 1.132 50 0 IDAALO Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020489244 525401879 /nfs/dbraw/zinc/40/18/79/525401879.db2.gz UXIMBHDBENQQBR-UHFFFAOYSA-N 1 2 440.525 1.468 50 0 IDAALO Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCC[NH+]3CCOCC3)cc1CC2 ZINC000020510645 525573694 /nfs/dbraw/zinc/57/36/94/525573694.db2.gz XQJFXNIGPUQFTF-UHFFFAOYSA-N 1 2 441.532 1.235 50 0 IDAALO Cc1cc(=O)c(C(=O)NCCC[NH+]2CCOCC2)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000020996542 526128974 /nfs/dbraw/zinc/12/89/74/526128974.db2.gz ODANKRCRVUPIJS-LJQANCHMSA-N 1 2 441.528 1.757 50 0 IDAALO COc1cccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)c1 ZINC000022908837 526177567 /nfs/dbraw/zinc/17/75/67/526177567.db2.gz JGZUCBVNVXSZBB-UHFFFAOYSA-N 1 2 444.557 1.804 50 0 IDAALO Cc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc(S(N)(=O)=O)c1C ZINC000012925685 526253391 /nfs/dbraw/zinc/25/33/91/526253391.db2.gz SFAZNBRHDTTYAC-UHFFFAOYSA-N 1 2 429.542 1.844 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000020556943 526318372 /nfs/dbraw/zinc/31/83/72/526318372.db2.gz LACGOZYLSNEKPI-QGZVFWFLSA-N 1 2 427.553 1.218 50 0 IDAALO O=C(NCCNC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020716595 526331248 /nfs/dbraw/zinc/33/12/48/526331248.db2.gz GHZPMYALMZXOHE-UHFFFAOYSA-N 1 2 433.512 1.358 50 0 IDAALO O=C(NCCc1nccc(-c2ccccc2)n1)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020911493 526460703 /nfs/dbraw/zinc/46/07/03/526460703.db2.gz DHXOVCNZLMVSNB-FQEVSTJZSA-N 1 2 437.544 1.373 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)N[C@@H](c1cccs1)c1ccccc1 ZINC000022791157 526769437 /nfs/dbraw/zinc/76/94/37/526769437.db2.gz FZYICLYLTMOSAS-HSZRJFAPSA-N 1 2 442.585 1.430 50 0 IDAALO O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000012543186 526776110 /nfs/dbraw/zinc/77/61/10/526776110.db2.gz LMXMDRJHAJNYJM-UHFFFAOYSA-N 1 2 430.530 1.061 50 0 IDAALO O=C(COc1coc(C[NH+]2CCSCC2)cc1=O)N1CCN(c2ccccc2)CC1 ZINC000044890597 527002313 /nfs/dbraw/zinc/00/23/13/527002313.db2.gz OCLKOIYVZJNJRD-UHFFFAOYSA-N 1 2 429.542 1.916 50 0 IDAALO O=C(CSCc1ccccc1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012444799 527025243 /nfs/dbraw/zinc/02/52/43/527025243.db2.gz DHMOOIPXDWZSQR-UHFFFAOYSA-N 1 2 434.587 1.583 50 0 IDAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1cccc(F)c1 ZINC000015823717 527052603 /nfs/dbraw/zinc/05/26/03/527052603.db2.gz ZNAQCGKENWMOOE-UHFFFAOYSA-N 1 2 432.521 1.934 50 0 IDAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)NCc1ccccc1 ZINC000022909132 527053106 /nfs/dbraw/zinc/05/31/06/527053106.db2.gz RJQMGYUURHAAFZ-UHFFFAOYSA-N 1 2 442.585 1.863 50 0 IDAALO Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012595209 527066902 /nfs/dbraw/zinc/06/69/02/527066902.db2.gz TYNIQAMBSVHNCV-MSOLQXFVSA-N 1 2 436.603 1.785 50 0 IDAALO Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012595209 527066906 /nfs/dbraw/zinc/06/69/06/527066906.db2.gz TYNIQAMBSVHNCV-MSOLQXFVSA-N 1 2 436.603 1.785 50 0 IDAALO O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000020481739 527131200 /nfs/dbraw/zinc/13/12/00/527131200.db2.gz MZCHYZRKIVBBLS-UHFFFAOYSA-N 1 2 432.480 1.915 50 0 IDAALO Cn1c(CCNC(=O)[C@H]2COc3ccccc3O2)[nH+]c2cc(NS(C)(=O)=O)ccc21 ZINC000013691308 556280671 /nfs/dbraw/zinc/28/06/71/556280671.db2.gz CAWCRBGPNAUEGN-GOSISDBHSA-N 1 2 430.486 1.444 50 0 IDAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)N4CCOCC4)CC3)C2=O)cc1 ZINC000009892345 556315611 /nfs/dbraw/zinc/31/56/11/556315611.db2.gz XCBVKILPRWAUEB-LJQANCHMSA-N 1 2 443.500 1.066 50 0 IDAALO O=C1N[C@@H](Cc2ccccc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4ccc(F)cc4)c3)C[C@H]12 ZINC000014541914 556425885 /nfs/dbraw/zinc/42/58/85/556425885.db2.gz PXDXEHGPFZWWJA-FCHUYYIVSA-N 1 2 433.487 1.765 50 0 IDAALO O=C1N[C@@H](Cc2ccccc2)C(=O)N2CC[N@H+](Cc3cnn(-c4ccc(F)cc4)c3)C[C@H]12 ZINC000014541914 556425887 /nfs/dbraw/zinc/42/58/87/556425887.db2.gz PXDXEHGPFZWWJA-FCHUYYIVSA-N 1 2 433.487 1.765 50 0 IDAALO COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c2[nH+]ccn2C)c1 ZINC000032848066 556430599 /nfs/dbraw/zinc/43/05/99/556430599.db2.gz YSXYDCQTGWEHCC-GOSISDBHSA-N 1 2 443.485 1.675 50 0 IDAALO CN1C(=O)[C@H]2C[N@@H+](Cc3cnn(-c4ccccc4)c3)CCN2C(=O)[C@@H]1Cc1ccccc1 ZINC000014747430 556441924 /nfs/dbraw/zinc/44/19/24/556441924.db2.gz RJXUMRYVWQBMJT-XZOQPEGZSA-N 1 2 429.524 1.968 50 0 IDAALO CN1C(=O)[C@H]2C[N@H+](Cc3cnn(-c4ccccc4)c3)CCN2C(=O)[C@@H]1Cc1ccccc1 ZINC000014747430 556441929 /nfs/dbraw/zinc/44/19/29/556441929.db2.gz RJXUMRYVWQBMJT-XZOQPEGZSA-N 1 2 429.524 1.968 50 0 IDAALO O=C(NCc1csc(Cc2ccccc2)n1)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000014966494 556465756 /nfs/dbraw/zinc/46/57/56/556465756.db2.gz DLBUYINRJOPOAO-LJQANCHMSA-N 1 2 442.585 1.921 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3cc[nH+]c3)C2)cc1OC ZINC000013119443 556471812 /nfs/dbraw/zinc/47/18/12/556471812.db2.gz PLISKBQMWDTXRA-INIZCTEOSA-N 1 2 436.534 1.508 50 0 IDAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccoc1)CC2 ZINC000014997379 556478318 /nfs/dbraw/zinc/47/83/18/556478318.db2.gz ZTYCMIAEBDMJMZ-GOSISDBHSA-N 1 2 443.500 1.676 50 0 IDAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccoc1)CC2 ZINC000014997379 556478319 /nfs/dbraw/zinc/47/83/19/556478319.db2.gz ZTYCMIAEBDMJMZ-GOSISDBHSA-N 1 2 443.500 1.676 50 0 IDAALO COc1ccccc1COC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000013134040 556481807 /nfs/dbraw/zinc/48/18/07/556481807.db2.gz WXRSAOYOHZGLNR-IBGZPJMESA-N 1 2 438.521 1.718 50 0 IDAALO NC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc[nH+]c1N1CCCCC1 ZINC000072289379 556484910 /nfs/dbraw/zinc/48/49/10/556484910.db2.gz QWSMTFCNWYDOHA-LJQANCHMSA-N 1 2 439.516 1.859 50 0 IDAALO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(Cl)cc1F ZINC000032717949 556509725 /nfs/dbraw/zinc/50/97/25/556509725.db2.gz OUUXVOUVHUISMO-UHFFFAOYSA-N 1 2 426.901 1.756 50 0 IDAALO CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)ccc21 ZINC000015334894 556521960 /nfs/dbraw/zinc/52/19/60/556521960.db2.gz QJCQJQFPIZQQHB-UHFFFAOYSA-N 1 2 429.542 1.906 50 0 IDAALO CC(C)[C@@H](NC(=O)C[NH+]1CCC(NS(C)(=O)=O)CC1)c1ccc2c(c1)OCCCO2 ZINC000015524957 556533189 /nfs/dbraw/zinc/53/31/89/556533189.db2.gz AWDRUJGHRRSQJV-OAQYLSRUSA-N 1 2 439.578 1.675 50 0 IDAALO CC(C)(C(N)=O)[NH+]1CCN(C(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000072306483 556560339 /nfs/dbraw/zinc/56/03/39/556560339.db2.gz FCDFDUNWQSNHGR-PQLNIDLTSA-N 1 2 430.593 1.602 50 0 IDAALO COc1ccccc1Nc1nc(N)nc(C[NH+]2CCC([C@@]3(C)NC(=O)NC3=O)CC2)n1 ZINC000072308905 556568025 /nfs/dbraw/zinc/56/80/25/556568025.db2.gz CNUYEITUIKYBOR-HXUWFJFHSA-N 1 2 426.481 1.016 50 0 IDAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)NCCN1C(=O)CSC1=O ZINC000016097190 556582729 /nfs/dbraw/zinc/58/27/29/556582729.db2.gz TZJDJWSGHIZSCT-UHFFFAOYSA-N 1 2 428.499 1.719 50 0 IDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)C3=NN(c4ccccc4)C(=O)CN3)CC2)c1 ZINC000032983008 556601420 /nfs/dbraw/zinc/60/14/20/556601420.db2.gz XQOOYKMYODMTPN-UHFFFAOYSA-N 1 2 437.500 1.298 50 0 IDAALO Cc1ccccc1NC(=O)c1nnc(CSCC(=O)NCC[NH+]2CCOCC2)s1 ZINC000032987322 556607198 /nfs/dbraw/zinc/60/71/98/556607198.db2.gz GNNJMYOMTYHCIL-UHFFFAOYSA-N 1 2 435.575 1.780 50 0 IDAALO COc1cc(NC(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc(OC)c1 ZINC000038528134 556613073 /nfs/dbraw/zinc/61/30/73/556613073.db2.gz NJDSVJGKGGYVAG-UHFFFAOYSA-N 1 2 428.493 1.685 50 0 IDAALO COc1cc(NC(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc(OC)c1 ZINC000038528134 556613074 /nfs/dbraw/zinc/61/30/74/556613074.db2.gz NJDSVJGKGGYVAG-UHFFFAOYSA-N 1 2 428.493 1.685 50 0 IDAALO CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1Cl)C(=O)NCC[NH+]1CCOCC1 ZINC000032927488 556656295 /nfs/dbraw/zinc/65/62/95/556656295.db2.gz WVWUOKQMPZTTTC-MAUKXSAKSA-N 1 2 431.986 1.790 50 0 IDAALO Cc1cccc(-c2nnc3ccc(N4CCC(C(=O)NCC[NH+]5CCOCC5)CC4)nn32)c1 ZINC000033010154 556657900 /nfs/dbraw/zinc/65/79/00/556657900.db2.gz ZZUICSJUBJWHAD-UHFFFAOYSA-N 1 2 449.559 1.765 50 0 IDAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N1CCC(C)CC1 ZINC000017179765 556671714 /nfs/dbraw/zinc/67/17/14/556671714.db2.gz WXTPTWYKZVNJQD-INIZCTEOSA-N 1 2 426.608 1.757 50 0 IDAALO COc1ccccc1C(=O)N1CC[NH+](CCNC(=O)c2nc3ccccc3c(=O)[nH]2)CC1 ZINC000044892491 556675893 /nfs/dbraw/zinc/67/58/93/556675893.db2.gz PICOOSQOHDSKER-UHFFFAOYSA-N 1 2 435.484 1.532 50 0 IDAALO Cn1cc[nH+]c1[C@@H](NC(=O)CNS(=O)(=O)c1ccc2c(c1)COC2)c1ccccc1 ZINC000058289348 556777519 /nfs/dbraw/zinc/77/75/19/556777519.db2.gz CPAGWGKDJJIYQE-FQEVSTJZSA-N 1 2 426.498 1.634 50 0 IDAALO O=C(COc1coc(C[NH+]2CCSCC2)cc1=O)Nc1nnc([C@H]2CCCO2)s1 ZINC000072401947 556801822 /nfs/dbraw/zinc/80/18/22/556801822.db2.gz HOUYPXNUIGVSSU-CQSZACIVSA-N 1 2 438.531 1.909 50 0 IDAALO O=C(NCCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000022998109 556838896 /nfs/dbraw/zinc/83/88/96/556838896.db2.gz CGAIZWAZKYJLGF-UHFFFAOYSA-N 1 2 431.514 1.293 50 0 IDAALO COC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CN1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000019647270 556840853 /nfs/dbraw/zinc/84/08/53/556840853.db2.gz VHKWUZOUQYMMTB-UHFFFAOYSA-N 1 2 448.520 1.837 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)CC1 ZINC000067602125 556843575 /nfs/dbraw/zinc/84/35/75/556843575.db2.gz NEYHKMZARIHERK-UHFFFAOYSA-N 1 2 442.585 1.726 50 0 IDAALO O=C([C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000019720662 556876273 /nfs/dbraw/zinc/87/62/73/556876273.db2.gz IBCBGPVARROLFZ-HXUWFJFHSA-N 1 2 444.551 1.721 50 0 IDAALO C[C@@]1(C2CCN(C(=O)Cc3ccccc3F)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000019741244 556883164 /nfs/dbraw/zinc/88/31/64/556883164.db2.gz VOHVFZZOJIAQIH-QHCPKHFHSA-N 1 2 446.523 1.250 50 0 IDAALO CC(=O)NCC(=O)NCC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC000060581493 556888750 /nfs/dbraw/zinc/88/87/50/556888750.db2.gz XFFZHXUPQSQQOD-UHFFFAOYSA-N 1 2 432.521 1.451 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)c(C)c1C ZINC000072115897 556897893 /nfs/dbraw/zinc/89/78/93/556897893.db2.gz LJZGWJLMADPGSY-UHFFFAOYSA-N 1 2 447.561 1.450 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)c(C)c1C ZINC000072115897 556897895 /nfs/dbraw/zinc/89/78/95/556897895.db2.gz LJZGWJLMADPGSY-UHFFFAOYSA-N 1 2 447.561 1.450 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 ZINC000019861127 556933719 /nfs/dbraw/zinc/93/37/19/556933719.db2.gz GYSCRJZJWHGPEZ-KRWDZBQOSA-N 1 2 429.970 1.330 50 0 IDAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(F)cc2)cc1 ZINC000019943714 556953793 /nfs/dbraw/zinc/95/37/93/556953793.db2.gz XKKNRMWJQDWYSA-UHFFFAOYSA-N 1 2 435.521 1.778 50 0 IDAALO C[C@@H]1Cc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2N1S(=O)(=O)c1ccccc1 ZINC000020028296 556967620 /nfs/dbraw/zinc/96/76/20/556967620.db2.gz VDNVPLUXDGDNBW-QGZVFWFLSA-N 1 2 429.542 1.889 50 0 IDAALO COCCN1CC[C@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)C1=O ZINC000097087202 556983228 /nfs/dbraw/zinc/98/32/28/556983228.db2.gz AFRAMVCAOQUHJC-KRWDZBQOSA-N 1 2 445.969 1.292 50 0 IDAALO COCCN1CC[C@H]([N@H+]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)C1=O ZINC000097087202 556983233 /nfs/dbraw/zinc/98/32/33/556983233.db2.gz AFRAMVCAOQUHJC-KRWDZBQOSA-N 1 2 445.969 1.292 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000022927245 557048806 /nfs/dbraw/zinc/04/88/06/557048806.db2.gz DVWJLSZBLWWNRJ-UHFFFAOYSA-N 1 2 441.576 1.538 50 0 IDAALO O=C(C[NH+]1CCN([C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1)N1CCOCC1 ZINC000022928736 557049024 /nfs/dbraw/zinc/04/90/24/557049024.db2.gz USTYOEMXJVJYFP-QHCPKHFHSA-N 1 2 440.519 1.982 50 0 IDAALO CCN(CC)C(=O)C[NH+]1CCN(CC(=O)N(C)Cc2cc(OC)c(OC)cc2C)CC1 ZINC000022930763 557049811 /nfs/dbraw/zinc/04/98/11/557049811.db2.gz NDGIWDIZXCQDCL-UHFFFAOYSA-N 1 2 434.581 1.457 50 0 IDAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCCc3nnnn3-c3ccccc3)CC2)s1 ZINC000048286871 557052978 /nfs/dbraw/zinc/05/29/78/557052978.db2.gz ZXUXIXAOYPUHLE-UHFFFAOYSA-N 1 2 432.575 1.971 50 0 IDAALO COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000033276599 557057230 /nfs/dbraw/zinc/05/72/30/557057230.db2.gz XQSQUBMIYBZJNX-UHFFFAOYSA-N 1 2 447.517 1.176 50 0 IDAALO COc1cccc(C[C@H](C(=O)NCc2ccc[nH+]c2N2CCOCC2)n2nnnc2C)c1 ZINC000048366961 557075264 /nfs/dbraw/zinc/07/52/64/557075264.db2.gz AMEIQYYYHQTSQM-HXUWFJFHSA-N 1 2 437.504 1.322 50 0 IDAALO CN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023248772 557078398 /nfs/dbraw/zinc/07/83/98/557078398.db2.gz HUSNGKQDWCGAFS-LJQANCHMSA-N 1 2 439.512 1.831 50 0 IDAALO Cc1nnsc1C(=O)N1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023358307 557087043 /nfs/dbraw/zinc/08/70/43/557087043.db2.gz DSKVKPSQUATDRU-QGZVFWFLSA-N 1 2 429.546 1.998 50 0 IDAALO Cc1nnsc1C(=O)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023358307 557087045 /nfs/dbraw/zinc/08/70/45/557087045.db2.gz DSKVKPSQUATDRU-QGZVFWFLSA-N 1 2 429.546 1.998 50 0 IDAALO COc1ccc(OCC[NH+]2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 ZINC000023640865 557102154 /nfs/dbraw/zinc/10/21/54/557102154.db2.gz AVLZMFLMPVCTSH-UHFFFAOYSA-N 1 2 430.505 1.083 50 0 IDAALO C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCOCC1)C2=O ZINC000023673908 557105425 /nfs/dbraw/zinc/10/54/25/557105425.db2.gz CVZVQAFIRWGZSI-HXOBKFHXSA-N 1 2 428.533 1.636 50 0 IDAALO C[NH+](C)CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000023212057 557108403 /nfs/dbraw/zinc/10/84/03/557108403.db2.gz STMFZCUBZBZBTH-UHFFFAOYSA-N 1 2 426.498 1.754 50 0 IDAALO CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000023804950 557116752 /nfs/dbraw/zinc/11/67/52/557116752.db2.gz FGJUSXTYENQZCU-UHFFFAOYSA-N 1 2 430.530 1.297 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000023846573 557120276 /nfs/dbraw/zinc/12/02/76/557120276.db2.gz GMXMFVGZWWJCBB-UHFFFAOYSA-N 1 2 433.486 1.278 50 0 IDAALO Cc1cccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000084211189 557127100 /nfs/dbraw/zinc/12/71/00/557127100.db2.gz SREWRJAPXZINPO-GOSISDBHSA-N 1 2 448.541 1.512 50 0 IDAALO Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023995589 557131269 /nfs/dbraw/zinc/13/12/69/557131269.db2.gz REWSPDGTBXWZGN-UHFFFAOYSA-N 1 2 448.545 1.239 50 0 IDAALO CCCn1nc(C(=O)N2CCC[N@H+](CC(=O)NC(C)(C)C)CC2)c2ccccc2c1=O ZINC000024181605 557139753 /nfs/dbraw/zinc/13/97/53/557139753.db2.gz OPQUNHSSABCVBP-UHFFFAOYSA-N 1 2 427.549 1.869 50 0 IDAALO CCCn1nc(C(=O)N2CCC[N@@H+](CC(=O)NC(C)(C)C)CC2)c2ccccc2c1=O ZINC000024181605 557139755 /nfs/dbraw/zinc/13/97/55/557139755.db2.gz OPQUNHSSABCVBP-UHFFFAOYSA-N 1 2 427.549 1.869 50 0 IDAALO CCOC(=O)c1[nH]c(CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)c(C(=O)OCC)c1C ZINC000024243066 557141773 /nfs/dbraw/zinc/14/17/73/557141773.db2.gz POBOFUPRRVBIGZ-HNNXBMFYSA-N 1 2 434.537 1.461 50 0 IDAALO Cn1c(SCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)nnc1-c1ccncc1 ZINC000025320487 557203910 /nfs/dbraw/zinc/20/39/10/557203910.db2.gz CKWXQRYGBOFHGE-IBGZPJMESA-N 1 2 438.557 1.986 50 0 IDAALO Cn1c(SCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)nnc1-c1ccncc1 ZINC000025320487 557203912 /nfs/dbraw/zinc/20/39/12/557203912.db2.gz CKWXQRYGBOFHGE-IBGZPJMESA-N 1 2 438.557 1.986 50 0 IDAALO CN(c1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O ZINC000026052168 557233016 /nfs/dbraw/zinc/23/30/16/557233016.db2.gz SJAJWERVKYZOMI-UHFFFAOYSA-N 1 2 431.514 1.769 50 0 IDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)c1 ZINC000018066707 557234967 /nfs/dbraw/zinc/23/49/67/557234967.db2.gz NTCKDMKOVFGFEX-WOJBJXKFSA-N 1 2 441.528 1.689 50 0 IDAALO O=C(c1ccc(-n2cc[nH+]c2)nc1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000027049684 557255963 /nfs/dbraw/zinc/25/59/63/557255963.db2.gz LKYHGDKPMZSBOI-UHFFFAOYSA-N 1 2 429.477 1.990 50 0 IDAALO O=C(c1ccc(CNc2c(=O)c(=O)c2N2CCCC2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000101624258 557292829 /nfs/dbraw/zinc/29/28/29/557292829.db2.gz JIPFTOXTHXTYBJ-UHFFFAOYSA-N 1 2 445.523 1.852 50 0 IDAALO C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccncc3)CC1)C2=O ZINC000023653573 557370599 /nfs/dbraw/zinc/37/05/99/557370599.db2.gz NOHZOGBJXRYYRJ-SBUREZEXSA-N 1 2 427.549 1.863 50 0 IDAALO CS(=O)(=O)NCCc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000023956447 557388296 /nfs/dbraw/zinc/38/82/96/557388296.db2.gz RBKMEKWUVYUCAV-UHFFFAOYSA-N 1 2 431.558 1.541 50 0 IDAALO CC[C@]1([NH+]2CCN(C(=O)c3cc(-c4cccs4)n[nH]3)CC2)CCN(S(C)(=O)=O)C1 ZINC000102912560 557411908 /nfs/dbraw/zinc/41/19/08/557411908.db2.gz CBEPXIRTIFKAQL-IBGZPJMESA-N 1 2 437.591 1.710 50 0 IDAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccn(C(C)C)n3)cc2)CC1 ZINC000408520968 557413272 /nfs/dbraw/zinc/41/32/72/557413272.db2.gz DCWXDNSZRLTUQY-SFHVURJKSA-N 1 2 449.577 1.794 50 0 IDAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccnc(C)n3)cc2)CC1 ZINC000408521060 557413321 /nfs/dbraw/zinc/41/33/21/557413321.db2.gz GRUJDQGOXPNXAS-KRWDZBQOSA-N 1 2 433.534 1.115 50 0 IDAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)c3ccn(C(C)C)n3)c2)CC1 ZINC000408521363 557413621 /nfs/dbraw/zinc/41/36/21/557413621.db2.gz QSQLBWOWZIYUPY-GOSISDBHSA-N 1 2 449.577 1.794 50 0 IDAALO CCn1c(=O)c2ccccc2n([C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)c1=O ZINC000103467380 557437669 /nfs/dbraw/zinc/43/76/69/557437669.db2.gz DLBKXUSDWYAXRR-OAQYLSRUSA-N 1 2 436.512 1.221 50 0 IDAALO COCCN1CC[C@H]([N@@H+]2CCCN(S(=O)(=O)Cc3ccc(F)cc3Cl)CC2)C1=O ZINC000096310672 557778258 /nfs/dbraw/zinc/77/82/58/557778258.db2.gz FDBVXRRFJOIVJQ-SFHVURJKSA-N 1 2 447.960 1.564 50 0 IDAALO COCCN1CC[C@H]([N@H+]2CCCN(S(=O)(=O)Cc3ccc(F)cc3Cl)CC2)C1=O ZINC000096310672 557778261 /nfs/dbraw/zinc/77/82/61/557778261.db2.gz FDBVXRRFJOIVJQ-SFHVURJKSA-N 1 2 447.960 1.564 50 0 IDAALO C[C@@H](c1nnc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1-c1ccccc1)[NH+](C)C ZINC000009662071 562974848 /nfs/dbraw/zinc/97/48/48/562974848.db2.gz LZYIZAIBEFVWSH-HOCLYGCPSA-N 1 2 437.591 1.628 50 0 IDAALO Cn1c2nc(SCC[NH+]3CCOCC3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000020084387 563023490 /nfs/dbraw/zinc/02/34/90/563023490.db2.gz KPABKOBTKFPAFF-UHFFFAOYSA-N 1 2 433.509 1.045 50 0 IDAALO Cc1ccc(Cn2c(SCC[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000020393037 563024686 /nfs/dbraw/zinc/02/46/86/563024686.db2.gz KKIZUMXLPKYFJA-UHFFFAOYSA-N 1 2 429.546 1.215 50 0 IDAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)C(=O)NC[C@@H]1CCCO1 ZINC000056945254 563142795 /nfs/dbraw/zinc/14/27/95/563142795.db2.gz SIITVMGMRMPQQN-PMACEKPBSA-N 1 2 426.517 1.554 50 0 IDAALO Cn1cnc2c1c1cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)ccc1oc2=O ZINC000019014926 568633439 /nfs/dbraw/zinc/63/34/39/568633439.db2.gz JGPGVAVSSALFGS-UHFFFAOYSA-N 1 2 425.470 1.586 50 0 IDAALO O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CC[NH+](CCO)CC1)C2)c1cccs1 ZINC000299785381 568757431 /nfs/dbraw/zinc/75/74/31/568757431.db2.gz ZCWXBJAURKEANI-GFCCVEGCSA-N 1 2 434.543 1.339 50 0 IDAALO COc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1S(=O)(=O)N1CCCCCC1 ZINC000013581713 568828329 /nfs/dbraw/zinc/82/83/29/568828329.db2.gz OGPQQOMMWADDFU-UHFFFAOYSA-N 1 2 425.551 1.322 50 0 IDAALO C[C@H]1CS(=O)(=O)N(c2cccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)C1=O ZINC000019821114 568836827 /nfs/dbraw/zinc/83/68/27/568836827.db2.gz STDPNEGAYYCYAB-KRWDZBQOSA-N 1 2 427.526 1.957 50 0 IDAALO O=C(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000100099754 568837024 /nfs/dbraw/zinc/83/70/24/568837024.db2.gz FZZILDYXOJRUMI-HDICACEKSA-N 1 2 425.485 1.401 50 0 IDAALO O=S(=O)(NC1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)c1ccccc1Br ZINC000575414440 568860811 /nfs/dbraw/zinc/86/08/11/568860811.db2.gz JMFYXFKFTITIQZ-CYBMUJFWSA-N 1 2 437.381 1.379 50 0 IDAALO O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012946288 568871110 /nfs/dbraw/zinc/87/11/10/568871110.db2.gz YKISJWUMROGKGF-UHFFFAOYSA-N 1 2 426.448 1.791 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccc4)nc[nH+]3)CC2)cc1 ZINC000090607852 568890405 /nfs/dbraw/zinc/89/04/05/568890405.db2.gz SHVZSZNQTPQBKO-UHFFFAOYSA-N 1 2 426.502 1.737 50 0 IDAALO CCc1c(C(=O)N2CC[NH+](Cc3cccs3)CC2)cnc2c1c(=O)n(C)c(=O)n2C ZINC000089280386 568916249 /nfs/dbraw/zinc/91/62/49/568916249.db2.gz DXOOBYGVZZANLD-UHFFFAOYSA-N 1 2 427.530 1.214 50 0 IDAALO COCCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036253103 568984284 /nfs/dbraw/zinc/98/42/84/568984284.db2.gz BCFJGYRDMDVTLU-OAQYLSRUSA-N 1 2 431.533 1.885 50 0 IDAALO CC(C)CN(C[C@@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169678476 568990001 /nfs/dbraw/zinc/99/00/01/568990001.db2.gz VCYVURNTRAITMQ-VXKWHMMOSA-N 1 2 437.556 1.318 50 0 IDAALO CC(C)CN(C[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169678476 568990003 /nfs/dbraw/zinc/99/00/03/568990003.db2.gz VCYVURNTRAITMQ-VXKWHMMOSA-N 1 2 437.556 1.318 50 0 IDAALO CC(C)CN(C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169678476 568990005 /nfs/dbraw/zinc/99/00/05/568990005.db2.gz VCYVURNTRAITMQ-VXKWHMMOSA-N 1 2 437.556 1.318 50 0 IDAALO O=C(CN1C(=O)CN(C(=O)Nc2ccccc2)c2ccccc21)NCC[NH+]1CCOCC1 ZINC000064971400 569076238 /nfs/dbraw/zinc/07/62/38/569076238.db2.gz CIQQZTPJWJXYIA-UHFFFAOYSA-N 1 2 437.500 1.520 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)sc2C)CC1 ZINC000065116616 569107462 /nfs/dbraw/zinc/10/74/62/569107462.db2.gz HEGXDPIIAFBLQP-UHFFFAOYSA-N 1 2 439.563 1.669 50 0 IDAALO CC(=O)N1CCc2cc(N3C[C@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3=O)ccc21 ZINC000065195166 569115302 /nfs/dbraw/zinc/11/53/02/569115302.db2.gz OBYPUCCJSOSFKQ-LJQANCHMSA-N 1 2 433.512 1.692 50 0 IDAALO CC(=O)N1CCc2cc(N3C[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3=O)ccc21 ZINC000065195167 569115305 /nfs/dbraw/zinc/11/53/05/569115305.db2.gz OBYPUCCJSOSFKQ-IBGZPJMESA-N 1 2 433.512 1.692 50 0 IDAALO CC[C@]1([NH+]2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292225 569130739 /nfs/dbraw/zinc/13/07/39/569130739.db2.gz SPQWXQZZEFCODG-SFHVURJKSA-N 1 2 433.571 1.087 50 0 IDAALO CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)cc1 ZINC000036708279 569135042 /nfs/dbraw/zinc/13/50/42/569135042.db2.gz CQXHLGOAHBJTHP-UHFFFAOYSA-N 1 2 445.545 1.764 50 0 IDAALO CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)cc1 ZINC000036708279 569135043 /nfs/dbraw/zinc/13/50/43/569135043.db2.gz CQXHLGOAHBJTHP-UHFFFAOYSA-N 1 2 445.545 1.764 50 0 IDAALO C[NH+]1CCN(n2c3c(c(SCC(=O)NCc4ccc(F)cc4)nc2=O)CCC3)CC1 ZINC000010255102 569153938 /nfs/dbraw/zinc/15/39/38/569153938.db2.gz UBXNMPKRIUMZLH-UHFFFAOYSA-N 1 2 431.537 1.163 50 0 IDAALO COc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@H]4OCC[N@H+](C)[C@H]4C3)ccc2C)cc1 ZINC000089651309 569160645 /nfs/dbraw/zinc/16/06/45/569160645.db2.gz DNJALXHLHKTVCD-VQTJNVASSA-N 1 2 445.541 1.959 50 0 IDAALO COc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@H]4OCC[N@@H+](C)[C@H]4C3)ccc2C)cc1 ZINC000089651309 569160646 /nfs/dbraw/zinc/16/06/46/569160646.db2.gz DNJALXHLHKTVCD-VQTJNVASSA-N 1 2 445.541 1.959 50 0 IDAALO C[NH+](C)Cc1nc(C(C)(C)NS(=O)(=O)c2ccc(OCCn3cccn3)cc2)no1 ZINC000253428531 569267642 /nfs/dbraw/zinc/26/76/42/569267642.db2.gz LNEWOULBQJJBBW-UHFFFAOYSA-N 1 2 434.522 1.620 50 0 IDAALO Cc1cc(N2CC(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)nc(C2CC2)[nH+]1 ZINC000079061606 569323926 /nfs/dbraw/zinc/32/39/26/569323926.db2.gz BYCQFDXONHLXNM-UHFFFAOYSA-N 1 2 437.566 1.734 50 0 IDAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@H]1c1ccccc1 ZINC000020356404 569361382 /nfs/dbraw/zinc/36/13/82/569361382.db2.gz ITVKXAMCBAQZBZ-GOSISDBHSA-N 1 2 425.485 1.357 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000095478035 569373381 /nfs/dbraw/zinc/37/33/81/569373381.db2.gz XKGFODKDPVMJSW-LBPRGKRZSA-N 1 2 436.310 1.127 50 0 IDAALO CC(C)NC(=O)COc1coc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1=O ZINC000096118396 569384353 /nfs/dbraw/zinc/38/43/53/569384353.db2.gz XKPBFGGWXUSSEC-UHFFFAOYSA-N 1 2 443.500 1.590 50 0 IDAALO O=C(/C=C\c1ccc(C(=O)NC2CC2)cc1)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000096189851 569386214 /nfs/dbraw/zinc/38/62/14/569386214.db2.gz YSVONJXWRUZMKI-OABSHCPFSA-N 1 2 431.558 1.360 50 0 IDAALO COCCN1CC[C@H]([N@@H+]2CCCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)C1=O ZINC000096310670 569392641 /nfs/dbraw/zinc/39/26/41/569392641.db2.gz ISXHQEKIASMXQT-KRWDZBQOSA-N 1 2 429.439 1.980 50 0 IDAALO COCCN1CC[C@H]([N@H+]2CCCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)C1=O ZINC000096310670 569392642 /nfs/dbraw/zinc/39/26/42/569392642.db2.gz ISXHQEKIASMXQT-KRWDZBQOSA-N 1 2 429.439 1.980 50 0 IDAALO Cc1nc(N2CCC(NC(=O)C3CCN(S(C)(=O)=O)CC3)CC2)c2c([nH+]1)CCCC2 ZINC000225738629 569407865 /nfs/dbraw/zinc/40/78/65/569407865.db2.gz YFNPNOIXTXHIMY-UHFFFAOYSA-N 1 2 435.594 1.420 50 0 IDAALO COCCNC(=O)COc1coc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1=O ZINC000056949932 569428350 /nfs/dbraw/zinc/42/83/50/569428350.db2.gz RPLLSOZSHWECCT-UHFFFAOYSA-N 1 2 435.908 1.757 50 0 IDAALO CC(C)CCn1c2c(nc1N1CC[NH+](Cc3ccccc3F)CC1)n(C)c(=O)[nH]c2=O ZINC000056952503 569428533 /nfs/dbraw/zinc/42/85/33/569428533.db2.gz CAFRRCUDAQESSU-UHFFFAOYSA-N 1 2 428.512 1.931 50 0 IDAALO CC(=O)Nc1cccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000056998020 569428993 /nfs/dbraw/zinc/42/89/93/569428993.db2.gz UMUXJBRWYFRMBU-UHFFFAOYSA-N 1 2 427.480 1.661 50 0 IDAALO Cc1sc2nc(N3CC[NH+](CC(=O)NC[C@@H]4CCCO4)CC3)n3ncnc3c2c1C ZINC000057156123 569429955 /nfs/dbraw/zinc/42/99/55/569429955.db2.gz VOGZMQPMOBUMJX-HNNXBMFYSA-N 1 2 429.550 1.373 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)C1 ZINC000057449194 569435129 /nfs/dbraw/zinc/43/51/29/569435129.db2.gz ATYWSNFJMXXCSG-QGZVFWFLSA-N 1 2 442.516 1.118 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)C1 ZINC000057449194 569435130 /nfs/dbraw/zinc/43/51/30/569435130.db2.gz ATYWSNFJMXXCSG-QGZVFWFLSA-N 1 2 442.516 1.118 50 0 IDAALO CNC(=O)NC(=O)[C@@H](c1ccccc1)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000057611566 569440213 /nfs/dbraw/zinc/44/02/13/569440213.db2.gz RMCJSVVQLDVIJS-QGZVFWFLSA-N 1 2 436.559 1.688 50 0 IDAALO O=C(COCc1nc2ccc(F)cc2[nH]1)N[C@H]1C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3 ZINC000670444735 569451714 /nfs/dbraw/zinc/45/17/14/569451714.db2.gz HTIOHSHGAKCRBP-ZOOHCMMUSA-N 1 2 449.530 1.902 50 0 IDAALO O=C(COCc1nc2ccc(F)cc2[nH]1)N[C@H]1C2CN3CC1(c1ccccc1)C[N@@H+](C2)CC3 ZINC000670444735 569451715 /nfs/dbraw/zinc/45/17/15/569451715.db2.gz HTIOHSHGAKCRBP-ZOOHCMMUSA-N 1 2 449.530 1.902 50 0 IDAALO C[N@@H+]1CCc2c3c(N)c(C(=O)NC[C@H]4CCCO4)sc3nc(N3CCOCC3)c2C1 ZINC000031811454 569457835 /nfs/dbraw/zinc/45/78/35/569457835.db2.gz GZNBOOXBTCGPMY-CYBMUJFWSA-N 1 2 431.562 1.612 50 0 IDAALO C[N@H+]1CCc2c3c(N)c(C(=O)NC[C@H]4CCCO4)sc3nc(N3CCOCC3)c2C1 ZINC000031811454 569457836 /nfs/dbraw/zinc/45/78/36/569457836.db2.gz GZNBOOXBTCGPMY-CYBMUJFWSA-N 1 2 431.562 1.612 50 0 IDAALO CCOc1ccc([C@@H]2NC(=O)NC(C[NH+]3CCC4(CC3)OCCO4)=C2C(=O)OC)cc1 ZINC000067287158 569467138 /nfs/dbraw/zinc/46/71/38/569467138.db2.gz QQLSSJZXHYDBJV-IBGZPJMESA-N 1 2 431.489 1.705 50 0 IDAALO CCOc1ccccc1[C@H]1NC(=O)N=C(C[NH+]2CCC3(CC2)OCCO3)C1C(=O)OC ZINC000067287861 569467241 /nfs/dbraw/zinc/46/72/41/569467241.db2.gz OQLPQJLRVANICE-LJQANCHMSA-N 1 2 431.489 1.705 50 0 IDAALO CCOc1ccccc1[C@H]1NC(=O)NC(C[NH+]2CCC3(CC2)OCCO3)=C1C(=O)OC ZINC000067287861 569467242 /nfs/dbraw/zinc/46/72/42/569467242.db2.gz OQLPQJLRVANICE-LJQANCHMSA-N 1 2 431.489 1.705 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OC)C1 ZINC000067287801 569467300 /nfs/dbraw/zinc/46/73/00/569467300.db2.gz KSXXJFYABFYKSQ-BEFAXECRSA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OC)C1 ZINC000067287801 569467301 /nfs/dbraw/zinc/46/73/01/569467301.db2.gz KSXXJFYABFYKSQ-BEFAXECRSA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3cccc(OC)c3)NC(=O)N2)C1 ZINC000067287801 569467302 /nfs/dbraw/zinc/46/73/02/569467302.db2.gz KSXXJFYABFYKSQ-BEFAXECRSA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3cccc(OC)c3)NC(=O)N2)C1 ZINC000067287801 569467303 /nfs/dbraw/zinc/46/73/03/569467303.db2.gz KSXXJFYABFYKSQ-BEFAXECRSA-N 1 2 431.489 1.751 50 0 IDAALO C[C@H]1CN(c2ccc(CNC(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)c[nH+]2)CCO1 ZINC000040112428 569488920 /nfs/dbraw/zinc/48/89/20/569488920.db2.gz VPSSHKOBJPMNIM-INIZCTEOSA-N 1 2 429.521 1.520 50 0 IDAALO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cc(-c2cccnc2)on1 ZINC000040134208 569490499 /nfs/dbraw/zinc/49/04/99/569490499.db2.gz POWPWNJYGKBUCU-UHFFFAOYSA-N 1 2 442.501 1.013 50 0 IDAALO C[C@H](Sc1ccccc1Cl)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000040154032 569493664 /nfs/dbraw/zinc/49/36/64/569493664.db2.gz CKZFFLHMZCFFNG-HNNXBMFYSA-N 1 2 447.026 1.457 50 0 IDAALO COCCN1C(=O)CN(C2CC[NH+](CC(=O)Nc3nc4ccc(C)cc4s3)CC2)C1=O ZINC000244986298 569496838 /nfs/dbraw/zinc/49/68/38/569496838.db2.gz JOZHJILHLCDENU-UHFFFAOYSA-N 1 2 445.545 1.918 50 0 IDAALO O=C(COc1coc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O)N1CCNC1=O ZINC000040266527 569497238 /nfs/dbraw/zinc/49/72/38/569497238.db2.gz MLQGGNYPPWBJMT-UHFFFAOYSA-N 1 2 430.436 1.032 50 0 IDAALO O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(Oc2cc[nH+]cc2)CC1 ZINC000245174002 569498002 /nfs/dbraw/zinc/49/80/02/569498002.db2.gz YFWKALYTDWWRIG-UHFFFAOYSA-N 1 2 431.514 1.786 50 0 IDAALO COc1cc(Cl)c(C)cc1NC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000069437143 569506471 /nfs/dbraw/zinc/50/64/71/569506471.db2.gz OLHQNGWGZSPIGP-UHFFFAOYSA-N 1 2 445.973 1.299 50 0 IDAALO CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009218373 569512403 /nfs/dbraw/zinc/51/24/03/569512403.db2.gz SPASYDSRAQJQDN-OXJNMPFZSA-N 1 2 441.557 1.884 50 0 IDAALO Cc1[nH+]c2ccccc2n1CC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000009403743 569529578 /nfs/dbraw/zinc/52/95/78/569529578.db2.gz RANHLAQRSRDHRI-UHFFFAOYSA-N 1 2 430.486 1.777 50 0 IDAALO COc1ccc([NH2+]CCCn2c(C)c(C)n3c2nc2c3c(=O)[nH]c(=O)n2C)c(OC)c1 ZINC000010049424 569577540 /nfs/dbraw/zinc/57/75/40/569577540.db2.gz XQQZWZILBACQAJ-UHFFFAOYSA-N 1 2 426.477 1.812 50 0 IDAALO CCS(=O)(=O)N1CCc2[nH+]c(N3CCN(c4ccccc4F)CC3)nc(N(C)C)c2C1 ZINC000034676864 569587586 /nfs/dbraw/zinc/58/75/86/569587586.db2.gz YTWHZKUPWJWGPA-UHFFFAOYSA-N 1 2 448.568 1.716 50 0 IDAALO C[N@H+](CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccccc1N1CCOCC1 ZINC000009335974 132313967 /nfs/dbraw/zinc/31/39/67/132313967.db2.gz UYIARMXRWAQLQX-UHFFFAOYSA-N 1 2 429.521 1.241 50 0 IDAALO C[N@@H+](CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccccc1N1CCOCC1 ZINC000009335974 132313969 /nfs/dbraw/zinc/31/39/69/132313969.db2.gz UYIARMXRWAQLQX-UHFFFAOYSA-N 1 2 429.521 1.241 50 0 IDAALO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009420062 132316403 /nfs/dbraw/zinc/31/64/03/132316403.db2.gz FSQYNWZAULJGPZ-KRWDZBQOSA-N 1 2 432.521 1.970 50 0 IDAALO Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000009837657 132329880 /nfs/dbraw/zinc/32/98/80/132329880.db2.gz DKQRYQLCAYUWLZ-QGZVFWFLSA-N 1 2 433.534 1.436 50 0 IDAALO O=C(COCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009907236 132331242 /nfs/dbraw/zinc/33/12/42/132331242.db2.gz XGAXEIOJDXTGGW-UHFFFAOYSA-N 1 2 441.507 1.235 50 0 IDAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)C1CCN(C(=O)OCC(F)(F)F)CC1 ZINC000010719970 132336304 /nfs/dbraw/zinc/33/63/04/132336304.db2.gz MRNMOESPJFCETB-UHFFFAOYSA-N 1 2 430.427 1.945 50 0 IDAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCN(c4ccccc4)CC3)CC2)cc1 ZINC000013038848 132342936 /nfs/dbraw/zinc/34/29/36/132342936.db2.gz JBHZJWZUAMAADI-UHFFFAOYSA-N 1 2 442.585 1.650 50 0 IDAALO CCN1C[C@@H](C[N@H+](C)CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)Oc2ccccc21 ZINC000014094058 132356052 /nfs/dbraw/zinc/35/60/52/132356052.db2.gz AMVSRRDEJHYWFE-MRXNPFEDSA-N 1 2 429.521 1.492 50 0 IDAALO CCN1C[C@@H](C[N@@H+](C)CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)Oc2ccccc21 ZINC000014094058 132356055 /nfs/dbraw/zinc/35/60/55/132356055.db2.gz AMVSRRDEJHYWFE-MRXNPFEDSA-N 1 2 429.521 1.492 50 0 IDAALO CC(C)Oc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000012444738 519778763 /nfs/dbraw/zinc/77/87/63/519778763.db2.gz GUWGSVLFNLMJSR-UHFFFAOYSA-N 1 2 432.546 1.751 50 0 IDAALO CC(C)c1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000012444792 519837969 /nfs/dbraw/zinc/83/79/69/519837969.db2.gz BKIBJPIOSPILJM-UHFFFAOYSA-N 1 2 446.573 1.852 50 0 IDAALO CCOC(=O)CCNC(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000012706611 520685741 /nfs/dbraw/zinc/68/57/41/520685741.db2.gz KWEOBMRIXCKOKY-IBGZPJMESA-N 1 2 445.564 1.885 50 0 IDAALO CCOC(=O)C[C@@H](Nc1nc(N2CCOCC2)nc(NCCO)[nH+]1)c1ccc(C)cc1 ZINC000012413186 520842855 /nfs/dbraw/zinc/84/28/55/520842855.db2.gz BTDJFUJSTKOPQR-QGZVFWFLSA-N 1 2 430.509 1.527 50 0 IDAALO CCOC(=O)C[C@@H](Nc1nc(NCCO)nc(N2CCOCC2)[nH+]1)c1ccc(C)cc1 ZINC000012413186 520842863 /nfs/dbraw/zinc/84/28/63/520842863.db2.gz BTDJFUJSTKOPQR-QGZVFWFLSA-N 1 2 430.509 1.527 50 0 IDAALO CCc1ccccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000023653953 521872945 /nfs/dbraw/zinc/87/29/45/521872945.db2.gz UKMGSTAOYXVUEA-UHFFFAOYSA-N 1 2 444.557 1.554 50 0 IDAALO CCn1cc(C(=O)N[C@H](C(=O)N2CC[NH+](C)CC2)C(C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000020592230 523342885 /nfs/dbraw/zinc/34/28/85/523342885.db2.gz YIWZTAJSJDAWDA-FQEVSTJZSA-N 1 2 442.516 1.279 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCCOc2cccnc2)c(C)c1C ZINC000012303596 524034790 /nfs/dbraw/zinc/03/47/90/524034790.db2.gz OHFPMSJBLDYKGL-HXUWFJFHSA-N 1 2 426.517 1.593 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCCOc2cccnc2)c(C)c1C ZINC000012303596 524034793 /nfs/dbraw/zinc/03/47/93/524034793.db2.gz OHFPMSJBLDYKGL-HXUWFJFHSA-N 1 2 426.517 1.593 50 0 IDAALO CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851479 524039889 /nfs/dbraw/zinc/03/98/89/524039889.db2.gz OOSZCQNRABZPPB-SFHVURJKSA-N 1 2 428.464 1.280 50 0 IDAALO Cc1ccc(C)n1CC[NH+]1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1 ZINC000021535987 524223992 /nfs/dbraw/zinc/22/39/92/524223992.db2.gz OVBCNJPFRGOVEY-UHFFFAOYSA-N 1 2 447.586 1.923 50 0 IDAALO COc1ccccc1OCC(=O)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163179 524659580 /nfs/dbraw/zinc/65/95/80/524659580.db2.gz SATKRPHQIRPBAK-UHFFFAOYSA-N 1 2 448.545 1.127 50 0 IDAALO Cc1cc(C[NH+]2CCN([C@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)on1 ZINC000022252581 524695611 /nfs/dbraw/zinc/69/56/11/524695611.db2.gz LJUYMADPPPMMPQ-QGZVFWFLSA-N 1 2 449.577 1.687 50 0 IDAALO COc1ccccc1[C@H](NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)c1[nH+]ccn1C ZINC000012525176 524795548 /nfs/dbraw/zinc/79/55/48/524795548.db2.gz FFTICMKVAZRGGC-FQEVSTJZSA-N 1 2 433.468 1.728 50 0 IDAALO COc1ccc(OCC[NH+]2CCN(C(=O)CNC(=O)c3cc(Cl)ccn3)CC2)cc1 ZINC000012795722 524953945 /nfs/dbraw/zinc/95/39/45/524953945.db2.gz LAYGNRVTLAPJOZ-UHFFFAOYSA-N 1 2 432.908 1.697 50 0 IDAALO Cc1ccc(NC(=O)C[NH+]2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000022782948 525052986 /nfs/dbraw/zinc/05/29/86/525052986.db2.gz GIDQEBXXFRISPK-UHFFFAOYSA-N 1 2 430.574 1.838 50 0 IDAALO CS(=O)(=O)CC[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)N1Cc2ccccc2C1=O ZINC000020531463 525130010 /nfs/dbraw/zinc/13/00/10/525130010.db2.gz BVXDVZVHKMINSG-IBGZPJMESA-N 1 2 442.541 1.190 50 0 IDAALO Cc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2)cc1 ZINC000035482030 525237404 /nfs/dbraw/zinc/23/74/04/525237404.db2.gz NZBKDCAZJIRMJJ-UHFFFAOYSA-N 1 2 446.511 1.938 50 0 IDAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)C1=O ZINC000022804432 525331599 /nfs/dbraw/zinc/33/15/99/525331599.db2.gz DSSBMTFRFIPDBP-FPVCCHAOSA-N 1 2 447.539 1.816 50 0 IDAALO COc1ccc([C@H](CC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)NC(C)=O)cc1 ZINC000023463484 525342809 /nfs/dbraw/zinc/34/28/09/525342809.db2.gz SCFMWADHXBBVHJ-IBGZPJMESA-N 1 2 437.504 1.288 50 0 IDAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)C1=O ZINC000022804425 525903049 /nfs/dbraw/zinc/90/30/49/525903049.db2.gz DSSBMTFRFIPDBP-HGJFNOKFSA-N 1 2 447.539 1.816 50 0 IDAALO C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022787360 525943584 /nfs/dbraw/zinc/94/35/84/525943584.db2.gz QRCJAQPSJVAUKS-WIYYLYMNSA-N 1 2 429.586 1.991 50 0 IDAALO C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022783805 526147638 /nfs/dbraw/zinc/14/76/38/526147638.db2.gz MCGFVBXDIUREBC-MRXNPFEDSA-N 1 2 428.537 1.203 50 0 IDAALO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)CC1 ZINC000022916908 526242629 /nfs/dbraw/zinc/24/26/29/526242629.db2.gz VBEWWWCEQXBAIN-OALUTQOASA-N 1 2 441.576 1.769 50 0 IDAALO Cc1cc(C(=O)N2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)n(C)n1 ZINC000020600800 526246430 /nfs/dbraw/zinc/24/64/30/526246430.db2.gz FHZMNAAYXZLYJT-LJQANCHMSA-N 1 2 425.533 1.880 50 0 IDAALO O=C([C@@H]1CCCN1c1nnc(N2CCCC2=O)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020901469 526472820 /nfs/dbraw/zinc/47/28/20/526472820.db2.gz RGOWWMOPWFIIFL-HNNXBMFYSA-N 1 2 427.534 1.378 50 0 IDAALO O=C(CCc1nnc2ccc(N3CCCC3)nn21)NCc1ccc(C[NH+]2CCOCC2)o1 ZINC000020530508 526665859 /nfs/dbraw/zinc/66/58/59/526665859.db2.gz ODBHGPGXTLLUGJ-UHFFFAOYSA-N 1 2 439.520 1.399 50 0 IDAALO O=C(NCc1ccccn1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190320 526761519 /nfs/dbraw/zinc/76/15/19/526761519.db2.gz VQLVFYVVDTWNMJ-QHCPKHFHSA-N 1 2 444.539 1.773 50 0 IDAALO O=C(C[NH+]1CCN(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)CC1)N1CCCCCC1 ZINC000022790122 526772935 /nfs/dbraw/zinc/77/29/35/526772935.db2.gz CJDJHHUHEBBAHZ-HXUWFJFHSA-N 1 2 427.549 1.127 50 0 IDAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)NCc1ccccc1 ZINC000022908877 527052643 /nfs/dbraw/zinc/05/26/43/527052643.db2.gz SSQKEVRRTQFYET-UHFFFAOYSA-N 1 2 428.558 1.473 50 0 IDAALO O=C1OCC[C@@H]1Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000012523609 527096953 /nfs/dbraw/zinc/09/69/53/527096953.db2.gz JSVVLPNPWVJNKP-SFHVURJKSA-N 1 2 433.555 1.996 50 0 IDAALO O=C(Cn1cc(C(=O)C(=O)NCCC[NH+]2CCOCC2)c2ccccc21)N1CCCCC1 ZINC000022628388 527365931 /nfs/dbraw/zinc/36/59/31/527365931.db2.gz FYUNXUCICLZYIL-UHFFFAOYSA-N 1 2 440.544 1.675 50 0 IDAALO Cn1cc[nH+]c1[C@@H](NC(=O)CNC(=O)CNC(=O)c1cccs1)c1ccc(Cl)cc1 ZINC000012507630 527451620 /nfs/dbraw/zinc/45/16/20/527451620.db2.gz ZOBFRTAFUXDKMZ-SFHVURJKSA-N 1 2 445.932 1.887 50 0 IDAALO Cc1nn(-c2ccc3nncn3n2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035510711 527534009 /nfs/dbraw/zinc/53/40/09/527534009.db2.gz XNWCRSHWPNGAMH-UHFFFAOYSA-N 1 2 431.504 1.603 50 0 IDAALO Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000012764306 527538267 /nfs/dbraw/zinc/53/82/67/527538267.db2.gz NBEOQHNYNOHSOL-UHFFFAOYSA-N 1 2 444.499 1.697 50 0 IDAALO COc1ccc(OC[C@@H](O)Cn2c3ccccc3n(CC[NH+]3CCOCC3)c2=N)cc1 ZINC000000789776 555556684 /nfs/dbraw/zinc/55/66/84/555556684.db2.gz WKGHVIIKCZFADN-SFHVURJKSA-N 1 2 426.517 1.703 50 0 IDAALO COCCNC(=O)c1ccc(C[N@H+](CCN2CCOCC2)Cc2ccc3c(c2)OCO3)o1 ZINC000034668883 555792373 /nfs/dbraw/zinc/79/23/73/555792373.db2.gz PSWQCZAHZTVLHE-UHFFFAOYSA-N 1 2 445.516 1.719 50 0 IDAALO COCCNC(=O)c1ccc(C[N@@H+](CCN2CCOCC2)Cc2ccc3c(c2)OCO3)o1 ZINC000034668883 555792376 /nfs/dbraw/zinc/79/23/76/555792376.db2.gz PSWQCZAHZTVLHE-UHFFFAOYSA-N 1 2 445.516 1.719 50 0 IDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COc2ccccc2)CCO1)C(=O)c1ccccc1 ZINC000034671085 555793145 /nfs/dbraw/zinc/79/31/45/555793145.db2.gz DDLMOUYHLTUOLJ-JTHBVZDNSA-N 1 2 428.529 1.916 50 0 IDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COc2ccccc2)CCO1)C(=O)c1ccccc1 ZINC000034671085 555793148 /nfs/dbraw/zinc/79/31/48/555793148.db2.gz DDLMOUYHLTUOLJ-JTHBVZDNSA-N 1 2 428.529 1.916 50 0 IDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COCC(C)C)CCO1)C(=O)c1ccc(OC)cc1 ZINC000034691361 555804073 /nfs/dbraw/zinc/80/40/73/555804073.db2.gz UXMAYXAEWZCIGS-IRLDBZIGSA-N 1 2 438.565 1.518 50 0 IDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COCC(C)C)CCO1)C(=O)c1ccc(OC)cc1 ZINC000034691361 555804075 /nfs/dbraw/zinc/80/40/75/555804075.db2.gz UXMAYXAEWZCIGS-IRLDBZIGSA-N 1 2 438.565 1.518 50 0 IDAALO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000013731505 556295765 /nfs/dbraw/zinc/29/57/65/556295765.db2.gz HIGHFYZONSDZFF-OAHLLOKOSA-N 1 2 435.506 1.323 50 0 IDAALO CC[N@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000013731505 556295768 /nfs/dbraw/zinc/29/57/68/556295768.db2.gz HIGHFYZONSDZFF-OAHLLOKOSA-N 1 2 435.506 1.323 50 0 IDAALO Cc1cc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)no1 ZINC000022909140 556329070 /nfs/dbraw/zinc/32/90/70/556329070.db2.gz CUZQDBZPPJRQSJ-UHFFFAOYSA-N 1 2 433.534 1.482 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCCc2nc3ccccc3[nH]2)cc1C ZINC000011663954 556344649 /nfs/dbraw/zinc/34/46/49/556344649.db2.gz JOWXOISCWAEALL-HXUWFJFHSA-N 1 2 435.528 1.929 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCCc2nc3ccccc3[nH]2)cc1C ZINC000011663954 556344652 /nfs/dbraw/zinc/34/46/52/556344652.db2.gz JOWXOISCWAEALL-HXUWFJFHSA-N 1 2 435.528 1.929 50 0 IDAALO O=C(COc1ccc(Br)cc1)N1CC[NH+](CCNC(=O)c2ccccn2)CC1 ZINC000013956853 556345081 /nfs/dbraw/zinc/34/50/81/556345081.db2.gz JDHKICHASGHCEV-UHFFFAOYSA-N 1 2 447.333 1.797 50 0 IDAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[N@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000014183139 556383178 /nfs/dbraw/zinc/38/31/78/556383178.db2.gz WUEJUBXMUMAFEW-CYBMUJFWSA-N 1 2 439.534 1.806 50 0 IDAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[N@@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000014183139 556383181 /nfs/dbraw/zinc/38/31/81/556383181.db2.gz WUEJUBXMUMAFEW-CYBMUJFWSA-N 1 2 439.534 1.806 50 0 IDAALO CCCn1c2nc(-c3cc(C)c(O)c(C)c3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000032668219 556418155 /nfs/dbraw/zinc/41/81/55/556418155.db2.gz GQFXYHQCRDVHBQ-UHFFFAOYSA-N 1 2 427.505 1.618 50 0 IDAALO Cc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000012975193 556421125 /nfs/dbraw/zinc/42/11/25/556421125.db2.gz VGQDWQJLOICDIT-GOSISDBHSA-N 1 2 437.587 1.915 50 0 IDAALO Cc1ccc(-n2cc(C[N@@H+]3CCN4C(=O)[C@H](Cc5ccccc5)NC(=O)[C@H]4C3)cn2)cc1 ZINC000014534556 556422650 /nfs/dbraw/zinc/42/26/50/556422650.db2.gz IRJOEEGUKMZTOQ-XZOQPEGZSA-N 1 2 429.524 1.935 50 0 IDAALO Cc1ccc(-n2cc(C[N@H+]3CCN4C(=O)[C@H](Cc5ccccc5)NC(=O)[C@H]4C3)cn2)cc1 ZINC000014534556 556422651 /nfs/dbraw/zinc/42/26/51/556422651.db2.gz IRJOEEGUKMZTOQ-XZOQPEGZSA-N 1 2 429.524 1.935 50 0 IDAALO O=C1N[C@@H](Cc2ccccc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 ZINC000014535555 556423176 /nfs/dbraw/zinc/42/31/76/556423176.db2.gz AFFRPPNARNOYTD-FCHUYYIVSA-N 1 2 433.487 1.765 50 0 IDAALO O=C1N[C@@H](Cc2ccccc2)C(=O)N2CC[N@H+](Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 ZINC000014535555 556423178 /nfs/dbraw/zinc/42/31/78/556423178.db2.gz AFFRPPNARNOYTD-FCHUYYIVSA-N 1 2 433.487 1.765 50 0 IDAALO Cc1nc(CO[C@@H]2CN(C(C)C)C(=O)C[N@@H+](Cc3cccn3-c3ncccn3)C2)no1 ZINC000014740364 556438076 /nfs/dbraw/zinc/43/80/76/556438076.db2.gz KCVMSUYGHZSVPP-SFHVURJKSA-N 1 2 425.493 1.597 50 0 IDAALO Cc1nc(CO[C@@H]2CN(C(C)C)C(=O)C[N@H+](Cc3cccn3-c3ncccn3)C2)no1 ZINC000014740364 556438078 /nfs/dbraw/zinc/43/80/78/556438078.db2.gz KCVMSUYGHZSVPP-SFHVURJKSA-N 1 2 425.493 1.597 50 0 IDAALO Cc1nc(CO[C@H]2CN(C(C)C)C(=O)C[N@@H+](Cc3cccn3-c3ncccn3)C2)no1 ZINC000014740365 556438164 /nfs/dbraw/zinc/43/81/64/556438164.db2.gz KCVMSUYGHZSVPP-GOSISDBHSA-N 1 2 425.493 1.597 50 0 IDAALO Cc1nc(CO[C@H]2CN(C(C)C)C(=O)C[N@H+](Cc3cccn3-c3ncccn3)C2)no1 ZINC000014740365 556438167 /nfs/dbraw/zinc/43/81/67/556438167.db2.gz KCVMSUYGHZSVPP-GOSISDBHSA-N 1 2 425.493 1.597 50 0 IDAALO Cn1cc(CN2C[C@@H](OCc3ccncc3)C[N@H+](Cc3cccc4c3OCO4)CC2=O)cn1 ZINC000014534562 556441285 /nfs/dbraw/zinc/44/12/85/556441285.db2.gz VSEFKRHBLHWXDM-NRFANRHFSA-N 1 2 449.511 1.974 50 0 IDAALO Cn1cc(CN2C[C@@H](OCc3ccncc3)C[N@@H+](Cc3cccc4c3OCO4)CC2=O)cn1 ZINC000014534562 556441288 /nfs/dbraw/zinc/44/12/88/556441288.db2.gz VSEFKRHBLHWXDM-NRFANRHFSA-N 1 2 449.511 1.974 50 0 IDAALO O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 ZINC000014746649 556441630 /nfs/dbraw/zinc/44/16/30/556441630.db2.gz JKOAOUARXMHTJC-FCHUYYIVSA-N 1 2 449.486 1.471 50 0 IDAALO O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N@H+](Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 ZINC000014746649 556441634 /nfs/dbraw/zinc/44/16/34/556441634.db2.gz JKOAOUARXMHTJC-FCHUYYIVSA-N 1 2 449.486 1.471 50 0 IDAALO CCOC(=O)CNC(=O)N1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000014961320 556463909 /nfs/dbraw/zinc/46/39/09/556463909.db2.gz OSCJXGSUTUROQL-GOSISDBHSA-N 1 2 431.537 1.495 50 0 IDAALO COC(=O)c1ccc(C[N@@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2ccc(C)cc2)cc1 ZINC000014985957 556472615 /nfs/dbraw/zinc/47/26/15/556472615.db2.gz PPXQERCBMASCPH-RTWAWAEBSA-N 1 2 434.500 1.900 50 0 IDAALO COC(=O)c1ccc(C[N@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2ccc(C)cc2)cc1 ZINC000014985957 556472619 /nfs/dbraw/zinc/47/26/19/556472619.db2.gz PPXQERCBMASCPH-RTWAWAEBSA-N 1 2 434.500 1.900 50 0 IDAALO COc1ccccc1CCC(=O)NCCc1nnc(SCC[NH+]2CCOCC2)n1C ZINC000014999400 556479486 /nfs/dbraw/zinc/47/94/86/556479486.db2.gz NBXWSUFMTPRQPN-UHFFFAOYSA-N 1 2 433.578 1.540 50 0 IDAALO COc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCN(c4cnccn4)C3)CC2)cc1 ZINC000029756695 556481501 /nfs/dbraw/zinc/48/15/01/556481501.db2.gz LAFYCESHAHRLRD-LJQANCHMSA-N 1 2 425.533 1.925 50 0 IDAALO COc1ccccc1[C@]1(CC(=O)N2CC[NH+](Cc3ccccn3)CC2)CC(=O)N(C)C1=O ZINC000015006423 556481932 /nfs/dbraw/zinc/48/19/32/556481932.db2.gz ZGOAKRVJVMYKDG-XMMPIXPASA-N 1 2 436.512 1.451 50 0 IDAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCn1cnc2c(cnn2C)c1=O)c1ccc(Cl)cc1 ZINC000032881942 556508480 /nfs/dbraw/zinc/50/84/80/556508480.db2.gz LPRUVGXNBJCGLA-KRWDZBQOSA-N 1 2 425.880 1.813 50 0 IDAALO CC[C@]1(C)NC(=O)N(NC(=O)C[N@H+](C)Cc2cc(Br)ccc2OC)C1=O ZINC000015444251 556528535 /nfs/dbraw/zinc/52/85/35/556528535.db2.gz OWKSDWDMMOOEOU-KRWDZBQOSA-N 1 2 427.299 1.641 50 0 IDAALO CC[C@]1(C)NC(=O)N(NC(=O)C[N@@H+](C)Cc2cc(Br)ccc2OC)C1=O ZINC000015444251 556528537 /nfs/dbraw/zinc/52/85/37/556528537.db2.gz OWKSDWDMMOOEOU-KRWDZBQOSA-N 1 2 427.299 1.641 50 0 IDAALO COCCNS(=O)(=O)c1ccc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)cc1 ZINC000032903752 556540271 /nfs/dbraw/zinc/54/02/71/556540271.db2.gz AIHLUCKUPCCLER-FQEVSTJZSA-N 1 2 447.557 1.242 50 0 IDAALO COCCNS(=O)(=O)c1ccc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1 ZINC000032903752 556540273 /nfs/dbraw/zinc/54/02/73/556540273.db2.gz AIHLUCKUPCCLER-FQEVSTJZSA-N 1 2 447.557 1.242 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)Cn3cc[nH+]c3)CC2)cc1OC ZINC000032912129 556585514 /nfs/dbraw/zinc/58/55/14/556585514.db2.gz ADSYQKZWCSVYCL-HNNXBMFYSA-N 1 2 436.534 1.506 50 0 IDAALO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000016347228 556601622 /nfs/dbraw/zinc/60/16/22/556601622.db2.gz STBIXQTVCIFCRE-SFHVURJKSA-N 1 2 428.514 1.419 50 0 IDAALO COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc1C ZINC000038530801 556613395 /nfs/dbraw/zinc/61/33/95/556613395.db2.gz ZTJHRHJLPDSHJY-UHFFFAOYSA-N 1 2 447.561 1.450 50 0 IDAALO COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc1C ZINC000038530801 556613397 /nfs/dbraw/zinc/61/33/97/556613397.db2.gz ZTJHRHJLPDSHJY-UHFFFAOYSA-N 1 2 447.561 1.450 50 0 IDAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000018156314 556685275 /nfs/dbraw/zinc/68/52/75/556685275.db2.gz SJESSGVYNYILGY-WOJBJXKFSA-N 1 2 437.500 1.619 50 0 IDAALO O=C1[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)N1CCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000252527769 556691250 /nfs/dbraw/zinc/69/12/50/556691250.db2.gz DIGJCLQWPVZGLW-BZSNNMDCSA-N 1 2 447.561 1.129 50 0 IDAALO CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000033026712 556703505 /nfs/dbraw/zinc/70/35/05/556703505.db2.gz OWNOHOKJKUFTBZ-GOSISDBHSA-N 1 2 443.635 1.622 50 0 IDAALO COc1ccc(CCNC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1OC ZINC000019367984 556746367 /nfs/dbraw/zinc/74/63/67/556746367.db2.gz PTMFTMIBAPJPFL-UHFFFAOYSA-N 1 2 441.528 1.909 50 0 IDAALO Cc1nc(-c2ccccn2)[nH]c(=O)c1CCC(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000058063471 556756114 /nfs/dbraw/zinc/75/61/14/556756114.db2.gz OMDSIGOGOKJMPI-UHFFFAOYSA-N 1 2 434.500 1.621 50 0 IDAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Cc1ccccc1 ZINC000019643648 556838554 /nfs/dbraw/zinc/83/85/54/556838554.db2.gz YCPUALPDAZYCBR-UHFFFAOYSA-N 1 2 445.541 1.521 50 0 IDAALO C[C@]1(C2CCN(C(=O)Cc3ccccc3F)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000019741246 556883154 /nfs/dbraw/zinc/88/31/54/556883154.db2.gz VOHVFZZOJIAQIH-HSZRJFAPSA-N 1 2 446.523 1.250 50 0 IDAALO O=C(c1cn(CC[NH+]2CCOCC2)nn1)N1CCCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000019744951 556891840 /nfs/dbraw/zinc/89/18/40/556891840.db2.gz YYCCCBWTQOUTKS-IBGZPJMESA-N 1 2 427.484 1.993 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)CC1 ZINC000033255789 556895104 /nfs/dbraw/zinc/89/51/04/556895104.db2.gz VSEAMJWXRRPSKH-QZTJIDSGSA-N 1 2 449.573 1.697 50 0 IDAALO O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000072119286 556898509 /nfs/dbraw/zinc/89/85/09/556898509.db2.gz VACBDCYORUDWMQ-UHFFFAOYSA-N 1 2 426.477 1.439 50 0 IDAALO O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000072119286 556898512 /nfs/dbraw/zinc/89/85/12/556898512.db2.gz VACBDCYORUDWMQ-UHFFFAOYSA-N 1 2 426.477 1.439 50 0 IDAALO CC(=O)Nc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000019909002 556942802 /nfs/dbraw/zinc/94/28/02/556942802.db2.gz FJCATROPVYSDER-LJQANCHMSA-N 1 2 433.530 1.391 50 0 IDAALO Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccc(F)cc4)CC3)C2)cn1 ZINC000020045146 556972849 /nfs/dbraw/zinc/97/28/49/556972849.db2.gz KOIPFLAJWXBPEP-SFHVURJKSA-N 1 2 449.552 1.304 50 0 IDAALO COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)[nH+]3)CC2)c1 ZINC000023144444 557026163 /nfs/dbraw/zinc/02/61/63/557026163.db2.gz MUPOQTZTFDVYCI-UHFFFAOYSA-N 1 2 444.517 1.499 50 0 IDAALO COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(CC[NH+]1CCOCC1)CO3 ZINC000022933211 557050904 /nfs/dbraw/zinc/05/09/04/557050904.db2.gz RWNJYGYCYXQACW-UHFFFAOYSA-N 1 2 436.892 1.954 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)NC2CC2)CC1)Nc1ccccc1I ZINC000022934446 557052192 /nfs/dbraw/zinc/05/21/92/557052192.db2.gz MMQXUYCVPJVJNI-UHFFFAOYSA-N 1 2 442.301 1.126 50 0 IDAALO COc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1 ZINC000048303409 557058709 /nfs/dbraw/zinc/05/87/09/557058709.db2.gz QKFSNASDBWWRHD-JOCHJYFZSA-N 1 2 436.512 1.903 50 0 IDAALO CC[NH+]1CCN(C(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)CC1 ZINC000033292344 557070644 /nfs/dbraw/zinc/07/06/44/557070644.db2.gz KKFCBNMZPZAVEC-UHFFFAOYSA-N 1 2 433.534 1.689 50 0 IDAALO CC(C)CNC(=O)C[NH+]1CCN(CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)CC1 ZINC000023254203 557079264 /nfs/dbraw/zinc/07/92/64/557079264.db2.gz FXLIKUPZFAXIHG-UHFFFAOYSA-N 1 2 435.613 1.861 50 0 IDAALO Cc1[nH]c2ccc(NC(=O)c3cccc(S(=O)(=O)N[C@@H]4CCS(=O)(=O)C4)c3)cc2[nH+]1 ZINC000010896741 557082470 /nfs/dbraw/zinc/08/24/70/557082470.db2.gz NCENXUKCBSVQHO-OAHLLOKOSA-N 1 2 448.526 1.589 50 0 IDAALO Cc1[nH]c2cc(NC(=O)c3cccc(S(=O)(=O)N[C@@H]4CCS(=O)(=O)C4)c3)ccc2[nH+]1 ZINC000010896741 557082473 /nfs/dbraw/zinc/08/24/73/557082473.db2.gz NCENXUKCBSVQHO-OAHLLOKOSA-N 1 2 448.526 1.589 50 0 IDAALO COc1ccc([C@@H](CC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)NC(C)=O)cc1 ZINC000023463482 557093225 /nfs/dbraw/zinc/09/32/25/557093225.db2.gz SCFMWADHXBBVHJ-LJQANCHMSA-N 1 2 437.504 1.288 50 0 IDAALO Cc1cc(C)n(-c2cc[nH+]c(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)n2)n1 ZINC000049411625 557106929 /nfs/dbraw/zinc/10/69/29/557106929.db2.gz FLNCTPDZKGPHCW-UHFFFAOYSA-N 1 2 426.521 1.861 50 0 biogenic IDAALO O=C(C[NH+]1CC(c2nc(-c3ncccn3)no2)C1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000049483167 557109827 /nfs/dbraw/zinc/10/98/27/557109827.db2.gz JSHYPGGTOQEFMS-UHFFFAOYSA-N 1 2 439.907 1.928 50 0 IDAALO CCN1C[C@@H](CN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)Oc2ccccc21 ZINC000023847162 557120658 /nfs/dbraw/zinc/12/06/58/557120658.db2.gz UYTFQXTZHDLCGN-GOSISDBHSA-N 1 2 445.589 1.741 50 0 IDAALO CCCn1c2nc(-c3ccc(OC)c(O)c3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000023866037 557121296 /nfs/dbraw/zinc/12/12/96/557121296.db2.gz XGEIONJEAFBZQQ-UHFFFAOYSA-N 1 2 429.477 1.010 50 0 IDAALO COc1ccc(C[NH+]2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 ZINC000024082539 557135908 /nfs/dbraw/zinc/13/59/08/557135908.db2.gz ZMQCHCBHRCIYHJ-UHFFFAOYSA-N 1 2 428.533 1.984 50 0 IDAALO Nn1c(SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nnc1C(F)(F)F ZINC000024715334 557159978 /nfs/dbraw/zinc/15/99/78/557159978.db2.gz PVQJXTMUFRNAIY-UHFFFAOYSA-N 1 2 444.439 1.176 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)cc2)CC1 ZINC000025014467 557189345 /nfs/dbraw/zinc/18/93/45/557189345.db2.gz NYUMSMYMTCNMFA-FQEVSTJZSA-N 1 2 443.525 1.733 50 0 IDAALO Cn1c(SCC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)nnc1-c1ccncc1 ZINC000025320485 557203877 /nfs/dbraw/zinc/20/38/77/557203877.db2.gz CKWXQRYGBOFHGE-LJQANCHMSA-N 1 2 438.557 1.986 50 0 IDAALO Cn1c(SCC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)nnc1-c1ccncc1 ZINC000025320485 557203881 /nfs/dbraw/zinc/20/38/81/557203881.db2.gz CKWXQRYGBOFHGE-LJQANCHMSA-N 1 2 438.557 1.986 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000247817681 557232185 /nfs/dbraw/zinc/23/21/85/557232185.db2.gz CBFVFKZESBYWGA-NRTGNBEESA-N 1 2 434.290 1.322 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000247817681 557232191 /nfs/dbraw/zinc/23/21/91/557232191.db2.gz CBFVFKZESBYWGA-NRTGNBEESA-N 1 2 434.290 1.322 50 0 IDAALO Cc1noc(C)c1COc1cc(=O)n2c(c1C(=O)NCC[NH+]1CCOCC1)CCCCC2 ZINC000583648802 557241637 /nfs/dbraw/zinc/24/16/37/557241637.db2.gz QSVNGODVHNCTNW-UHFFFAOYSA-N 1 2 444.532 1.821 50 0 IDAALO CC1CCC2(CC1)NC(=O)N(C[NH+]1CCC(NS(=O)(=O)c3cccs3)CC1)C2=O ZINC000027534890 557264486 /nfs/dbraw/zinc/26/44/86/557264486.db2.gz WMQDXNWYCNINRW-UHFFFAOYSA-N 1 2 440.591 1.949 50 0 IDAALO O=S1(=O)CC[C@@H](Cc2nc3ccccc3n2C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000023883423 557376752 /nfs/dbraw/zinc/37/67/52/557376752.db2.gz LSNSMACVATYTNP-KRWDZBQOSA-N 1 2 426.546 1.583 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000103515211 557438141 /nfs/dbraw/zinc/43/81/41/557438141.db2.gz CBFVFKZESBYWGA-QCUYGVNKSA-N 1 2 434.290 1.322 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000103515211 557438144 /nfs/dbraw/zinc/43/81/44/557438144.db2.gz CBFVFKZESBYWGA-QCUYGVNKSA-N 1 2 434.290 1.322 50 0 IDAALO O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCC[NH+]1CCOCC1 ZINC000038556537 557593226 /nfs/dbraw/zinc/59/32/26/557593226.db2.gz LHBBOXQSDIWEGA-UHFFFAOYSA-N 1 2 445.585 1.589 50 0 IDAALO C[C@H](c1nnc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1-c1ccccc1)[NH+](C)C ZINC000009662072 562974857 /nfs/dbraw/zinc/97/48/57/562974857.db2.gz LZYIZAIBEFVWSH-ZBFHGGJFSA-N 1 2 437.591 1.628 50 0 IDAALO CC[NH+]1CCN(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1 ZINC000020241870 563024281 /nfs/dbraw/zinc/02/42/81/563024281.db2.gz FJYRGLSZTAGKRG-UHFFFAOYSA-N 1 2 448.589 1.627 50 0 IDAALO O=C(NCc1ccncc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945246 563142820 /nfs/dbraw/zinc/14/28/20/563142820.db2.gz VUICCJGSADOGDO-OAQYLSRUSA-N 1 2 433.512 1.971 50 0 IDAALO O=C(NCc1cccnc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945244 563142838 /nfs/dbraw/zinc/14/28/38/563142838.db2.gz UTMMVHQVIFIJGY-OAQYLSRUSA-N 1 2 433.512 1.971 50 0 IDAALO O=S(=O)(c1cccnc1)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023373427 568613922 /nfs/dbraw/zinc/61/39/22/568613922.db2.gz KNDYELZDDHBQCT-IBGZPJMESA-N 1 2 444.557 1.781 50 0 IDAALO O=S(=O)(c1cccnc1)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023373427 568613923 /nfs/dbraw/zinc/61/39/23/568613923.db2.gz KNDYELZDDHBQCT-IBGZPJMESA-N 1 2 444.557 1.781 50 0 IDAALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000015032795 568633232 /nfs/dbraw/zinc/63/32/32/568633232.db2.gz GILZJIPWODULFU-INIZCTEOSA-N 1 2 446.577 1.705 50 0 IDAALO O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn21)NCC[NH+]1CCOCC1 ZINC000015776207 568823773 /nfs/dbraw/zinc/82/37/73/568823773.db2.gz XLLTZMIPVMUHJG-UHFFFAOYSA-N 1 2 443.939 1.771 50 0 IDAALO CN1c2ccccc2N(C2CC[NH+](CC(=O)Nc3ccc(C(N)=O)cc3)CC2)S1(=O)=O ZINC000575414186 568861039 /nfs/dbraw/zinc/86/10/39/568861039.db2.gz LHMYMCSHTLVCID-UHFFFAOYSA-N 1 2 443.529 1.390 50 0 IDAALO CC(C)OC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000169680451 568991655 /nfs/dbraw/zinc/99/16/55/568991655.db2.gz WGNLNCVDWRFJJB-WOJBJXKFSA-N 1 2 434.533 1.754 50 0 IDAALO CC(C)OC[C@H](O)C[N@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000169680451 568991656 /nfs/dbraw/zinc/99/16/56/568991656.db2.gz WGNLNCVDWRFJJB-WOJBJXKFSA-N 1 2 434.533 1.754 50 0 IDAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N1CCCCCC1 ZINC000036394675 569098538 /nfs/dbraw/zinc/09/85/38/569098538.db2.gz YNOIUFYLLUDIMH-MRXNPFEDSA-N 1 2 426.608 1.901 50 0 IDAALO COCCN1CC[C@H]([N@@H+]2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1=O ZINC000169792280 569105631 /nfs/dbraw/zinc/10/56/31/569105631.db2.gz FGGNOYOKLFSOGA-FQEVSTJZSA-N 1 2 437.606 1.864 50 0 IDAALO COCCN1CC[C@H]([N@H+]2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1=O ZINC000169792280 569105633 /nfs/dbraw/zinc/10/56/33/569105633.db2.gz FGGNOYOKLFSOGA-FQEVSTJZSA-N 1 2 437.606 1.864 50 0 IDAALO CC[C@@]1([NH+]2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292226 569130764 /nfs/dbraw/zinc/13/07/64/569130764.db2.gz SPQWXQZZEFCODG-GOSISDBHSA-N 1 2 433.571 1.087 50 0 IDAALO O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000036708273 569134965 /nfs/dbraw/zinc/13/49/65/569134965.db2.gz KFHXZSDAMDMXAI-UHFFFAOYSA-N 1 2 441.916 1.617 50 0 IDAALO O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000036708273 569134967 /nfs/dbraw/zinc/13/49/67/569134967.db2.gz KFHXZSDAMDMXAI-UHFFFAOYSA-N 1 2 441.916 1.617 50 0 IDAALO CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2N2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000006739418 569159185 /nfs/dbraw/zinc/15/91/85/569159185.db2.gz UUUAQDFXUOMBNU-UHFFFAOYSA-N 1 2 426.517 1.638 50 0 IDAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2cccc(OC)c2)c1O ZINC000016996545 569169969 /nfs/dbraw/zinc/16/99/69/569169969.db2.gz CMISKXBIKZBGPM-HXUWFJFHSA-N 1 2 434.452 1.965 50 0 biogenic IDAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(-c2cccc(OC)c2)c1O ZINC000016996542 569169996 /nfs/dbraw/zinc/16/99/96/569169996.db2.gz CMISKXBIKZBGPM-FQEVSTJZSA-N 1 2 434.452 1.965 50 0 biogenic IDAALO COc1ccccc1N1CC[NH+]([C@H](CNC(=O)C(=O)NCC(C)C)c2cccnc2)CC1 ZINC000017113218 569174125 /nfs/dbraw/zinc/17/41/25/569174125.db2.gz WPZIRPCOXPSIMH-OAQYLSRUSA-N 1 2 439.560 1.842 50 0 IDAALO O=C1[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)N1CCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000252527771 569189800 /nfs/dbraw/zinc/18/98/00/569189800.db2.gz DIGJCLQWPVZGLW-KURKYZTESA-N 1 2 447.561 1.129 50 0 IDAALO COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CC[NH+](Cc4cccnc4)CC3)C2=O)cc1 ZINC000252482562 569287895 /nfs/dbraw/zinc/28/78/95/569287895.db2.gz DJCNZATVGMFWKS-FQEVSTJZSA-N 1 2 437.500 1.844 50 0 IDAALO O=C1CCC(=O)N1CC[NH+]1CCN([C@@H]2CCN(c3ccccc3OC(F)F)C2=O)CC1 ZINC000078969424 569320980 /nfs/dbraw/zinc/32/09/80/569320980.db2.gz NOPBTTJJCSEPKA-MRXNPFEDSA-N 1 2 436.459 1.160 50 0 IDAALO CC1(C)CS(=O)(=O)N(c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)C1=O ZINC000019797423 569329665 /nfs/dbraw/zinc/32/96/65/569329665.db2.gz BRUGBJRQHNPKJO-UHFFFAOYSA-N 1 2 428.514 1.747 50 0 IDAALO CC1(C)CS(=O)(=O)N(c2cccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)C1=O ZINC000019797480 569329675 /nfs/dbraw/zinc/32/96/75/569329675.db2.gz VDZFXAVXEYIPST-UHFFFAOYSA-N 1 2 428.514 1.747 50 0 IDAALO Cc1ccc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)cc1 ZINC000020051833 569332859 /nfs/dbraw/zinc/33/28/59/569332859.db2.gz JKIQBDVFTIQIPF-QGZVFWFLSA-N 1 2 438.532 1.325 50 0 IDAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NC[C@@H]1CCCO1 ZINC000020107529 569334231 /nfs/dbraw/zinc/33/42/31/569334231.db2.gz WJSUHRMPRTXFGA-KRWDZBQOSA-N 1 2 440.635 1.442 50 0 IDAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)cc4)c1O)[N@H+](C)CC3)OCO2 ZINC000020111635 569334569 /nfs/dbraw/zinc/33/45/69/569334569.db2.gz KXIJSSQQEJKUKK-GOSISDBHSA-N 1 2 437.452 1.854 50 0 biogenic IDAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)cc4)c1O)[N@@H+](C)CC3)OCO2 ZINC000020111635 569334570 /nfs/dbraw/zinc/33/45/70/569334570.db2.gz KXIJSSQQEJKUKK-GOSISDBHSA-N 1 2 437.452 1.854 50 0 biogenic IDAALO CCOc1ccc(-n2c(O)c([C@@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1 ZINC000020113891 569334580 /nfs/dbraw/zinc/33/45/80/569334580.db2.gz GSVXWGPGZDCDBV-HXUWFJFHSA-N 1 2 439.468 1.882 50 0 biogenic IDAALO CC[C@H](O)C[NH+]1CCN(S(=O)(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1 ZINC000095461717 569369818 /nfs/dbraw/zinc/36/98/18/569369818.db2.gz FJGJEEPSXJOYMH-PMACEKPBSA-N 1 2 439.578 1.506 50 0 IDAALO COc1ccccc1N1CC[NH+](Cc2c(O)c(=O)cc(CN3CCOCC3)n2C)CC1 ZINC000095479397 569373655 /nfs/dbraw/zinc/37/36/55/569373655.db2.gz LJRMTHZZSBOIRN-UHFFFAOYSA-N 1 2 428.533 1.254 50 0 IDAALO COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000095482173 569374343 /nfs/dbraw/zinc/37/43/43/569374343.db2.gz XMNDQFQFBWXDSY-UHFFFAOYSA-N 1 2 431.558 1.745 50 0 IDAALO Cn1c2ccccc2[nH+]c1N1CCN(C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)CC1 ZINC000096115363 569383289 /nfs/dbraw/zinc/38/32/89/569383289.db2.gz DHGZXCFVJMQJGL-IBGZPJMESA-N 1 2 446.511 1.753 50 0 biogenic IDAALO O=C(c1c(F)cccc1F)N1CCc2[nH+]c(N3CCOCC3)nc(N3CCOCC3)c2C1 ZINC000096281867 569390201 /nfs/dbraw/zinc/39/02/01/569390201.db2.gz HYUHMEQVZWRZKT-UHFFFAOYSA-N 1 2 445.470 1.627 50 0 IDAALO COCCN1CC[C@@H]([N@@H+]2CCCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)C1=O ZINC000096310671 569392679 /nfs/dbraw/zinc/39/26/79/569392679.db2.gz ISXHQEKIASMXQT-QGZVFWFLSA-N 1 2 429.439 1.980 50 0 IDAALO COCCN1CC[C@@H]([N@H+]2CCCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)C1=O ZINC000096310671 569392680 /nfs/dbraw/zinc/39/26/80/569392680.db2.gz ISXHQEKIASMXQT-QGZVFWFLSA-N 1 2 429.439 1.980 50 0 IDAALO COC(CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)OC ZINC000056945506 569427929 /nfs/dbraw/zinc/42/79/29/569427929.db2.gz ZAYJTKUROGIAAD-SFHVURJKSA-N 1 2 448.495 1.133 50 0 IDAALO CCn1c(N2CC[NH+](Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952336 569428437 /nfs/dbraw/zinc/42/84/37/569428437.db2.gz JYMXWNBXZYGGRZ-UHFFFAOYSA-N 1 2 447.337 1.528 50 0 IDAALO CCOCCn1c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952918 569428626 /nfs/dbraw/zinc/42/86/26/569428626.db2.gz ZULPEQLXOLQYLM-UHFFFAOYSA-N 1 2 446.939 1.435 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414533 569433966 /nfs/dbraw/zinc/43/39/66/569433966.db2.gz XRKYJLQRRNQJOI-IBGZPJMESA-N 1 2 446.504 1.072 50 0 IDAALO O=C(CNC(=O)c1cccc(Br)c1)NCc1ccc[nH+]c1N1CCOCC1 ZINC000031327938 569455913 /nfs/dbraw/zinc/45/59/13/569455913.db2.gz SBEQFPSJFAKYAJ-UHFFFAOYSA-N 1 2 433.306 1.727 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067286927 569467048 /nfs/dbraw/zinc/46/70/48/569467048.db2.gz ZDSZQHCJBIEEMZ-GOSISDBHSA-N 1 2 432.546 1.777 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cn(-c4ccccc4)nn3)cc2)CC1 ZINC000040073824 569486145 /nfs/dbraw/zinc/48/61/45/569486145.db2.gz FONNADXCQOLHAB-UHFFFAOYSA-N 1 2 426.502 1.456 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)CCc3cccc(Cl)c3Cl)CC2)CC1 ZINC000040094054 569487483 /nfs/dbraw/zinc/48/74/83/569487483.db2.gz QAEPRTZPTQLUAM-UHFFFAOYSA-N 1 2 449.404 1.562 50 0 IDAALO CONS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)[nH+]c2)cc1 ZINC000040106842 569488392 /nfs/dbraw/zinc/48/83/92/569488392.db2.gz GYQDDYMBFLJWID-GASCZTMLSA-N 1 2 434.518 1.465 50 0 IDAALO C[C@@H]1CN(c2ccc(CNC(=O)CCN3C(=O)NC4(CCCCC4)C3=O)c[nH+]2)C[C@@H](C)O1 ZINC000040106841 569488446 /nfs/dbraw/zinc/48/84/46/569488446.db2.gz JSAPIFMNGRSVCF-IAGOWNOFSA-N 1 2 443.548 1.956 50 0 IDAALO COC(=O)c1cnc(NCCc2cn3ccccc3[nH+]2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000040153526 569493651 /nfs/dbraw/zinc/49/36/51/569493651.db2.gz AENQZALDZWSDDY-UHFFFAOYSA-N 1 2 445.501 1.191 50 0 IDAALO Cc1ncc(C[N@@H+](C)[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000040154603 569493823 /nfs/dbraw/zinc/49/38/23/569493823.db2.gz ZBQXTMIPNXQEAS-CQSZACIVSA-N 1 2 438.575 1.931 50 0 IDAALO Cc1ncc(C[N@H+](C)[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000040154603 569493824 /nfs/dbraw/zinc/49/38/24/569493824.db2.gz ZBQXTMIPNXQEAS-CQSZACIVSA-N 1 2 438.575 1.931 50 0 IDAALO COc1c2c(c(S(=O)(=O)N[C@H](CO)Cc3ccccc3)c3c1C[N@H+](C)CC3)OCO2 ZINC000040309481 569498655 /nfs/dbraw/zinc/49/86/55/569498655.db2.gz CTIPPFXSLMAPQZ-HNNXBMFYSA-N 1 2 434.514 1.294 50 0 biogenic IDAALO COc1c2c(c(S(=O)(=O)N[C@H](CO)Cc3ccccc3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040309481 569498656 /nfs/dbraw/zinc/49/86/56/569498656.db2.gz CTIPPFXSLMAPQZ-HNNXBMFYSA-N 1 2 434.514 1.294 50 0 biogenic IDAALO CCn1cc(C(=O)NCCC(=O)NCCCn2cc[nH+]c2)c(=O)c2cc3c(cc21)OCO3 ZINC000009060181 569499375 /nfs/dbraw/zinc/49/93/75/569499375.db2.gz WVHSKNLLVHGZFD-UHFFFAOYSA-N 1 2 439.472 1.273 50 0 IDAALO O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)Nc1ccc2c(c1)OCO2 ZINC000009660773 569556950 /nfs/dbraw/zinc/55/69/50/569556950.db2.gz PXETVQYWURKBQF-UHFFFAOYSA-N 1 2 436.468 1.940 50 0 IDAALO COc1ccc(NCCN2[NH+]=C(C)[C@H](C)n3c2nc2c3c(=O)n(C)c(=O)n2C)cc1Cl ZINC000010108892 569577908 /nfs/dbraw/zinc/57/79/08/569577908.db2.gz QZCVWHLTXUTKNJ-LBPRGKRZSA-N 1 2 445.911 1.965 50 0 IDAALO O=C1C[C@H]([NH+]2CCC(NS(=O)(=O)c3ccccc3)CC2)C(=O)N1Cc1ccccc1 ZINC000078265883 569586596 /nfs/dbraw/zinc/58/65/96/569586596.db2.gz ZMMAUDMHKMXBMI-FQEVSTJZSA-N 1 2 427.526 1.757 50 0 IDAALO NS(=O)(=O)c1ccc(N2CC[NH+](CC(=O)NCCc3c(F)cccc3F)CC2)cc1 ZINC000525788116 569587718 /nfs/dbraw/zinc/58/77/18/569587718.db2.gz PNDXVPOBMKBXHC-UHFFFAOYSA-N 1 2 438.500 1.093 50 0 IDAALO O=S(=O)(c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc1)N1CCOCC1 ZINC000003428687 132265459 /nfs/dbraw/zinc/26/54/59/132265459.db2.gz RBCXGHQAOXVRLB-UHFFFAOYSA-N 1 2 446.529 1.153 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCN(c4cccc(Cl)c4)CC3)nc2)CC1 ZINC000003440233 132265618 /nfs/dbraw/zinc/26/56/18/132265618.db2.gz HGBOAJSVXRCVHZ-UHFFFAOYSA-N 1 2 435.981 1.998 50 0 IDAALO Nn1c(Cc2ccccc2F)nnc1SCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000008724172 132292057 /nfs/dbraw/zinc/29/20/57/132292057.db2.gz RTWSMRUBEVPCEI-UHFFFAOYSA-N 1 2 427.509 1.558 50 0 IDAALO Cc1cc(N2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)nc(C(C)C)[nH+]1 ZINC000011077518 132337173 /nfs/dbraw/zinc/33/71/73/132337173.db2.gz HCUPCGUWGVUTSP-UHFFFAOYSA-N 1 2 425.489 1.716 50 0 IDAALO Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000013693144 132353810 /nfs/dbraw/zinc/35/38/10/132353810.db2.gz FCNOBNNQDQQHPB-JOCHJYFZSA-N 1 2 449.555 1.473 50 0 IDAALO CC(C)(C)NC(=O)CN1CCC[N@H+](CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1 ZINC000022770695 518728172 /nfs/dbraw/zinc/72/81/72/518728172.db2.gz YBHCSEHSBGZULZ-UHFFFAOYSA-N 1 2 431.581 1.384 50 0 IDAALO CC(C)(C)NC(=O)CN1CCC[N@@H+](CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1 ZINC000022770695 518728179 /nfs/dbraw/zinc/72/81/79/518728179.db2.gz YBHCSEHSBGZULZ-UHFFFAOYSA-N 1 2 431.581 1.384 50 0 IDAALO CCNC(=O)c1ccccc1-n1nnnc1[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000035178510 519900620 /nfs/dbraw/zinc/90/06/20/519900620.db2.gz JKIALLVSSFYCRZ-SFHVURJKSA-N 1 2 436.472 1.727 50 0 biogenic IDAALO CCNC(=O)c1ccccc1-n1nnnc1[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000035178510 519900622 /nfs/dbraw/zinc/90/06/22/519900622.db2.gz JKIALLVSSFYCRZ-SFHVURJKSA-N 1 2 436.472 1.727 50 0 biogenic IDAALO CCOC(=O)C1=C(CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)NC(=O)N[C@@H]1CC ZINC000021672510 520513482 /nfs/dbraw/zinc/51/34/82/520513482.db2.gz NREZZBWWWOJAMU-MRXNPFEDSA-N 1 2 430.553 1.939 50 0 IDAALO CCOc1cc2c(cc1NC(=O)CN1CC[NH+](CC(=O)N3CCCCC3)CC1)O[C@H](C)C2 ZINC000022849486 520794044 /nfs/dbraw/zinc/79/40/44/520794044.db2.gz JHUJIYCHPVGLOA-GOSISDBHSA-N 1 2 444.576 1.977 50 0 IDAALO CCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000012444811 520935962 /nfs/dbraw/zinc/93/59/62/520935962.db2.gz UIMVGPOIRBZHDH-UHFFFAOYSA-N 1 2 432.546 1.291 50 0 IDAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCCSc2nnc(C)s2)cc1 ZINC000012596679 520975270 /nfs/dbraw/zinc/97/52/70/520975270.db2.gz NFYJBCYKGGVAHX-KRWDZBQOSA-N 1 2 449.602 1.844 50 0 IDAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCCSc2nnc(C)s2)cc1 ZINC000012596679 520975278 /nfs/dbraw/zinc/97/52/78/520975278.db2.gz NFYJBCYKGGVAHX-KRWDZBQOSA-N 1 2 449.602 1.844 50 0 IDAALO CCCCn1c(CN2CC[NH+](CCC(N)=O)CC2)cnc1S(=O)(=O)C1CCCCC1 ZINC000020775898 521361110 /nfs/dbraw/zinc/36/11/10/521361110.db2.gz FMISTCBFBOUABX-UHFFFAOYSA-N 1 2 439.626 1.783 50 0 IDAALO CCOc1ccccc1-n1c(O)c([C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)c(=O)[nH]c1=O ZINC000020533320 521443756 /nfs/dbraw/zinc/44/37/56/521443756.db2.gz WMAYRRXFEDSKDT-FQEVSTJZSA-N 1 2 439.468 1.882 50 0 IDAALO COC(=O)c1c2c(sc1NC(=O)CN1CC[NH+]([C@@H](C)C(=O)NC3CC3)CC1)CCC2 ZINC000022194575 521783971 /nfs/dbraw/zinc/78/39/71/521783971.db2.gz GCFGWHDYHVHHOG-ZDUSSCGKSA-N 1 2 434.562 1.247 50 0 IDAALO CN(C)S(=O)(=O)c1ccc(Br)c(C(=O)NCC(C)(C)[NH+]2CCOCC2)c1 ZINC000012780130 521974950 /nfs/dbraw/zinc/97/49/50/521974950.db2.gz IXYDLYZYIDMMMK-UHFFFAOYSA-N 1 2 448.383 1.540 50 0 IDAALO CCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2C[NH+]2CCOCC2)c1=O ZINC000022226001 523107159 /nfs/dbraw/zinc/10/71/59/523107159.db2.gz JUUVAJHXJUQAJX-UHFFFAOYSA-N 1 2 436.512 1.332 50 0 IDAALO COc1ccc(C(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)cc1S(=O)(=O)N1CCCC1 ZINC000022612101 523696753 /nfs/dbraw/zinc/69/67/53/523696753.db2.gz SNABEILNLANWIQ-HZPDHXFCSA-N 1 2 425.551 1.319 50 0 IDAALO COc1ccc(Cl)cc1C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012444763 524197665 /nfs/dbraw/zinc/19/76/65/524197665.db2.gz NPYZMLAOROPEQL-UHFFFAOYSA-N 1 2 438.937 1.625 50 0 IDAALO C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000022239311 524210179 /nfs/dbraw/zinc/21/01/79/524210179.db2.gz JVDGIANBTLZBSZ-INIZCTEOSA-N 1 2 442.491 1.815 50 0 IDAALO C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847837 524260009 /nfs/dbraw/zinc/26/00/09/524260009.db2.gz AJEFRKXBPKDVAQ-HNNXBMFYSA-N 1 2 446.529 1.208 50 0 IDAALO Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)c1C ZINC000022239971 524543368 /nfs/dbraw/zinc/54/33/68/524543368.db2.gz BIHYGZLMUCSCOQ-UHFFFAOYSA-N 1 2 438.532 1.388 50 0 IDAALO Cc1cccc(OCC(=O)NCCS(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000012422806 524716490 /nfs/dbraw/zinc/71/64/90/524716490.db2.gz JYQGPPLLZRFKMJ-UHFFFAOYSA-N 1 2 431.558 1.638 50 0 IDAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNS(=O)(=O)c2csc(C(N)=O)c2)CC1 ZINC000020981510 524734246 /nfs/dbraw/zinc/73/42/46/524734246.db2.gz VMMLMOIEKXCNRB-UHFFFAOYSA-N 1 2 442.994 1.909 50 0 IDAALO CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCc3c[nH+]c[nH]3)cc2Cl)CC1 ZINC000012306717 525163974 /nfs/dbraw/zinc/16/39/74/525163974.db2.gz XTIZNIHMLVRBGR-UHFFFAOYSA-N 1 2 426.926 1.838 50 0 IDAALO CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCc3c[nH]c[nH+]3)cc2Cl)CC1 ZINC000012306717 525163982 /nfs/dbraw/zinc/16/39/82/525163982.db2.gz XTIZNIHMLVRBGR-UHFFFAOYSA-N 1 2 426.926 1.838 50 0 IDAALO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](CCO)CC2)cc1OC ZINC000022875331 525213743 /nfs/dbraw/zinc/21/37/43/525213743.db2.gz XCJCPPSKBDLPAE-KRWDZBQOSA-N 1 2 433.534 1.521 50 0 IDAALO Cc1cc2c(cc1S(=O)(=O)NCC[NH+]1CCN(c3ccccc3F)CC1)OCC(=O)N2 ZINC000020491784 525615554 /nfs/dbraw/zinc/61/55/54/525615554.db2.gz NVLLFMALDUCDQV-UHFFFAOYSA-N 1 2 448.520 1.566 50 0 IDAALO COc1cccc(-c2ccnc(-n3ncc(C(=O)N4CC[NH+](CCO)CC4)c3C3CC3)n2)c1 ZINC000020782277 525715328 /nfs/dbraw/zinc/71/53/28/525715328.db2.gz PNHKOEOVXLFJHQ-UHFFFAOYSA-N 1 2 448.527 1.965 50 0 IDAALO C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022787373 525944648 /nfs/dbraw/zinc/94/46/48/525944648.db2.gz QRCJAQPSJVAUKS-NQIIRXRSSA-N 1 2 429.586 1.991 50 0 IDAALO O=C(C1CC1)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926277 526286438 /nfs/dbraw/zinc/28/64/38/526286438.db2.gz WUXYDXGBFQBDBE-UHFFFAOYSA-N 1 2 440.523 1.290 50 0 IDAALO O=C(NCCS(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1)c1c(F)cccc1F ZINC000012422827 526367637 /nfs/dbraw/zinc/36/76/37/526367637.db2.gz NETZHTHSUAFGDF-UHFFFAOYSA-N 1 2 437.512 1.885 50 0 IDAALO O=C(CCCNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000022701203 526443092 /nfs/dbraw/zinc/44/30/92/526443092.db2.gz NHGZUOCHALYMON-UHFFFAOYSA-N 1 2 436.509 1.432 50 0 IDAALO O=C(C[NH+]1CCC(c2c[nH]c3ccccc32)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000012880362 526729638 /nfs/dbraw/zinc/72/96/38/526729638.db2.gz CJZDWWVWXCKYAQ-LJQANCHMSA-N 1 2 444.601 1.679 50 0 IDAALO O=C(C[NH+]1CCN(C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)CC1)N1CCCC1 ZINC000035361550 526761055 /nfs/dbraw/zinc/76/10/55/526761055.db2.gz ADSZLLDJDCBFSR-UHFFFAOYSA-N 1 2 434.540 1.850 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000022069754 526769514 /nfs/dbraw/zinc/76/95/14/526769514.db2.gz YOANTVKGZIEKRI-UHFFFAOYSA-N 1 2 430.427 1.000 50 0 IDAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000022792928 526774279 /nfs/dbraw/zinc/77/42/79/526774279.db2.gz HHRSHGOKENOUQG-UHFFFAOYSA-N 1 2 441.532 1.025 50 0 IDAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)NC(=O)Nc1ccc2c(c1)OCO2 ZINC000022793469 526774675 /nfs/dbraw/zinc/77/46/75/526774675.db2.gz VTGMZCYCCMSBGZ-UHFFFAOYSA-N 1 2 438.484 1.816 50 0 IDAALO O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCC[N@@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000091416425 526815240 /nfs/dbraw/zinc/81/52/40/526815240.db2.gz JYGFTUIGFWAOQT-AWEZNQCLSA-N 1 2 425.493 1.236 50 0 IDAALO O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCC[N@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000091416425 526815248 /nfs/dbraw/zinc/81/52/48/526815248.db2.gz JYGFTUIGFWAOQT-AWEZNQCLSA-N 1 2 425.493 1.236 50 0 IDAALO Cn1c(=O)c2c(SCC[NH+]3CCOCC3)nc(-c3cccc(F)c3)nc2n(C)c1=O ZINC000022627747 527024182 /nfs/dbraw/zinc/02/41/82/527024182.db2.gz BUKOZLDHEGKRFO-UHFFFAOYSA-N 1 2 431.493 1.258 50 0 IDAALO Cn1c2nc3n(c2c(=O)n(CC[NH+]2CCOCC2)c1=O)CCN3c1ccc(Cl)cc1 ZINC000020517629 527123160 /nfs/dbraw/zinc/12/31/60/527123160.db2.gz PVTSEIYWZXLHDW-UHFFFAOYSA-N 1 2 430.896 1.034 50 0 IDAALO O=C(Cn1nnnc1C[NH+]1CCCCCC1)N1CCN(Cc2ccc(F)cc2)C(=O)C1 ZINC000012439012 527432463 /nfs/dbraw/zinc/43/24/63/527432463.db2.gz XHGVFNZVNXEAKA-UHFFFAOYSA-N 1 2 429.500 1.059 50 0 IDAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2)Nc1ccc2c(c1)OCCO2 ZINC000009526815 555993992 /nfs/dbraw/zinc/99/39/92/555993992.db2.gz GPOCVXFZFXCCMQ-UHFFFAOYSA-N 1 2 438.459 1.947 50 0 IDAALO O=C(Cn1nnc(COc2ccccc2)n1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014141452 556376593 /nfs/dbraw/zinc/37/65/93/556376593.db2.gz PKZGBRKSTZGTFT-UHFFFAOYSA-N 1 2 434.500 1.531 50 0 IDAALO O=S(=O)(NCCc1cn2c([nH+]1)CCCC2)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000032809776 556394529 /nfs/dbraw/zinc/39/45/29/556394529.db2.gz QYAQNYXAABYUPB-UHFFFAOYSA-N 1 2 438.575 1.525 50 0 IDAALO O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H]12 ZINC000014741905 556439143 /nfs/dbraw/zinc/43/91/43/556439143.db2.gz GCPAJRNZGAVRQI-FUHWJXTLSA-N 1 2 440.504 1.426 50 0 IDAALO O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H]12 ZINC000014741905 556439146 /nfs/dbraw/zinc/43/91/46/556439146.db2.gz GCPAJRNZGAVRQI-FUHWJXTLSA-N 1 2 440.504 1.426 50 0 IDAALO COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CC[NH+](Cc3ncc[nH]3)CC2)C1=O ZINC000014743650 556439800 /nfs/dbraw/zinc/43/98/00/556439800.db2.gz JPESVEKZVYUFEM-UHFFFAOYSA-N 1 2 441.532 1.906 50 0 IDAALO O=C(NCCc1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2)[C@H]1CCCO1 ZINC000014987115 556473009 /nfs/dbraw/zinc/47/30/09/556473009.db2.gz IMFDEGNTTOZYPF-MRXNPFEDSA-N 1 2 447.923 1.556 50 0 IDAALO O=C(NCCc1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2)[C@H]1CCCO1 ZINC000014987115 556473013 /nfs/dbraw/zinc/47/30/13/556473013.db2.gz IMFDEGNTTOZYPF-MRXNPFEDSA-N 1 2 447.923 1.556 50 0 IDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cccnc3N3CCOCC3)CC2)c1 ZINC000029985233 556488247 /nfs/dbraw/zinc/48/82/47/556488247.db2.gz XKSBUGFVDAQCBP-UHFFFAOYSA-N 1 2 426.517 1.893 50 0 IDAALO Cc1cc(N2CCN(CC(=O)NCC(=O)Nc3ccc(F)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000015032835 556489388 /nfs/dbraw/zinc/48/93/88/556489388.db2.gz BFANAGDZHVABOU-UHFFFAOYSA-N 1 2 428.512 1.924 50 0 IDAALO O=C1C[C@@H]([NH+]2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)C(=O)N1Cc1ccccc1 ZINC000030518274 556496351 /nfs/dbraw/zinc/49/63/51/556496351.db2.gz SPWNIQHFUQAPHI-HXUWFJFHSA-N 1 2 445.516 1.896 50 0 IDAALO O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013495552 556508854 /nfs/dbraw/zinc/50/88/54/556508854.db2.gz SNZTZKBMLMSQGT-RMKNXTFCSA-N 1 2 425.510 1.689 50 0 IDAALO COc1cccc(N2CC[NH+](CC(=O)N3CCN(C(=O)c4cccs4)CC3)CC2)c1 ZINC000030963813 556518356 /nfs/dbraw/zinc/51/83/56/556518356.db2.gz RQVGKKCBEBXEAM-UHFFFAOYSA-N 1 2 428.558 1.863 50 0 IDAALO C[N@@H+]1CCc2nc(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)sc2C1 ZINC000032722075 556547345 /nfs/dbraw/zinc/54/73/45/556547345.db2.gz LMGQSKIQPNAEIM-OAQYLSRUSA-N 1 2 425.514 1.853 50 0 IDAALO C[N@H+]1CCc2nc(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)sc2C1 ZINC000032722075 556547349 /nfs/dbraw/zinc/54/73/49/556547349.db2.gz LMGQSKIQPNAEIM-OAQYLSRUSA-N 1 2 425.514 1.853 50 0 IDAALO CCN(C(=O)C[N@H+](C)Cc1cccc(O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000072308180 556564429 /nfs/dbraw/zinc/56/44/29/556564429.db2.gz HMMPLZPHIOCIMH-UHFFFAOYSA-N 1 2 437.500 1.358 50 0 IDAALO CCN(C(=O)C[N@@H+](C)Cc1cccc(O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000072308180 556564431 /nfs/dbraw/zinc/56/44/31/556564431.db2.gz HMMPLZPHIOCIMH-UHFFFAOYSA-N 1 2 437.500 1.358 50 0 IDAALO C[C@H]1C[S@](=O)CC[N@@H+]1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000072308402 556566198 /nfs/dbraw/zinc/56/61/98/556566198.db2.gz FGTZRRPWEONOOD-PWFNWSNSSA-N 1 2 448.010 1.906 50 0 IDAALO C[C@H]1C[S@](=O)CC[N@H+]1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000072308402 556566200 /nfs/dbraw/zinc/56/62/00/556566200.db2.gz FGTZRRPWEONOOD-PWFNWSNSSA-N 1 2 448.010 1.906 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000016021919 556575381 /nfs/dbraw/zinc/57/53/81/556575381.db2.gz CBFVFKZESBYWGA-CUYVQJCZSA-N 1 2 434.290 1.322 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000016021919 556575383 /nfs/dbraw/zinc/57/53/83/556575383.db2.gz CBFVFKZESBYWGA-CUYVQJCZSA-N 1 2 434.290 1.322 50 0 IDAALO COc1cccc(C(=O)N(CC[NH+]2CCOCC2)C[C@H]2CN(C(=O)C3CC3)CCO2)c1 ZINC000034686274 556580855 /nfs/dbraw/zinc/58/08/55/556580855.db2.gz VIAZJWWFQKKCKT-NRFANRHFSA-N 1 2 431.533 1.107 50 0 IDAALO COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000034860231 556584359 /nfs/dbraw/zinc/58/43/59/556584359.db2.gz ZABGSKSNLRDIGA-UHFFFAOYSA-N 1 2 435.502 1.325 50 0 IDAALO COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)c1 ZINC000038530844 556613433 /nfs/dbraw/zinc/61/34/33/556613433.db2.gz FILBCKZUYUDEHT-UHFFFAOYSA-N 1 2 433.534 1.605 50 0 IDAALO COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)c1 ZINC000038530844 556613435 /nfs/dbraw/zinc/61/34/35/556613435.db2.gz FILBCKZUYUDEHT-UHFFFAOYSA-N 1 2 433.534 1.605 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc1 ZINC000038530770 556613465 /nfs/dbraw/zinc/61/34/65/556613465.db2.gz JVYARCDVHAENID-UHFFFAOYSA-N 1 2 433.534 1.223 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc1 ZINC000038530770 556613468 /nfs/dbraw/zinc/61/34/68/556613468.db2.gz JVYARCDVHAENID-UHFFFAOYSA-N 1 2 433.534 1.223 50 0 IDAALO Cc1nn2c(nc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)c3ccccc32)c1Cl ZINC000016737962 556633937 /nfs/dbraw/zinc/63/39/37/556633937.db2.gz KKUHIFXQZWQYFK-UHFFFAOYSA-N 1 2 428.924 1.825 50 0 IDAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000018156317 556685532 /nfs/dbraw/zinc/68/55/32/556685532.db2.gz SJESSGVYNYILGY-VQTJNVASSA-N 1 2 437.500 1.619 50 0 IDAALO COc1ccc(F)cc1S(=O)(=O)N1CCC[N@@H+]([C@H]2CCN(CC3CC3)C2=O)CC1 ZINC000252584783 556691946 /nfs/dbraw/zinc/69/19/46/556691946.db2.gz CVMAYOSONJURLB-KRWDZBQOSA-N 1 2 425.526 1.542 50 0 IDAALO COc1ccc(F)cc1S(=O)(=O)N1CCC[N@H+]([C@H]2CCN(CC3CC3)C2=O)CC1 ZINC000252584783 556691947 /nfs/dbraw/zinc/69/19/47/556691947.db2.gz CVMAYOSONJURLB-KRWDZBQOSA-N 1 2 425.526 1.542 50 0 IDAALO CC[C@@]1([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292224 556696778 /nfs/dbraw/zinc/69/67/78/556696778.db2.gz DFHCCZMCAHMXRI-HXUWFJFHSA-N 1 2 441.619 1.296 50 0 IDAALO CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000033026716 556703524 /nfs/dbraw/zinc/70/35/24/556703524.db2.gz OWNOHOKJKUFTBZ-SFHVURJKSA-N 1 2 443.635 1.622 50 0 IDAALO O=C(c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1)N1CCOCC1 ZINC000033033304 556714089 /nfs/dbraw/zinc/71/40/89/556714089.db2.gz NOKOEPHOVQTZSD-UHFFFAOYSA-N 1 2 436.559 1.431 50 0 IDAALO COc1ccc(NC(=O)COc2coc(C[N@@H+]3CCC[C@@H]3C(N)=O)cc2=O)cc1Cl ZINC000061718658 556725206 /nfs/dbraw/zinc/72/52/06/556725206.db2.gz AANVWKGYODNWFN-OAHLLOKOSA-N 1 2 435.864 1.769 50 0 IDAALO COc1ccc(NC(=O)COc2coc(C[N@H+]3CCC[C@@H]3C(N)=O)cc2=O)cc1Cl ZINC000061718658 556725209 /nfs/dbraw/zinc/72/52/09/556725209.db2.gz AANVWKGYODNWFN-OAHLLOKOSA-N 1 2 435.864 1.769 50 0 IDAALO COC(=O)c1ccc(Cl)c(Cc2noc(C(=O)NCC(C)(C)[NH+]3CCOCC3)n2)c1 ZINC000061719247 556726080 /nfs/dbraw/zinc/72/60/80/556726080.db2.gz AVKUELGATBROLW-UHFFFAOYSA-N 1 2 436.896 1.941 50 0 IDAALO O=C(Nc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCCC2)c1)c1ccco1 ZINC000058218542 556773246 /nfs/dbraw/zinc/77/32/46/556773246.db2.gz OSOODBQNWGJYHG-QZTJIDSGSA-N 1 2 431.514 1.913 50 0 IDAALO O=C(Nc1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)c1)c1ccco1 ZINC000058218541 556773273 /nfs/dbraw/zinc/77/32/73/556773273.db2.gz OSOODBQNWGJYHG-ROUUACIJSA-N 1 2 431.514 1.913 50 0 IDAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996731 556839164 /nfs/dbraw/zinc/83/91/64/556839164.db2.gz YOLLIKLWLUGBMP-UHFFFAOYSA-N 1 2 444.557 1.670 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)CC1 ZINC000067604720 556843927 /nfs/dbraw/zinc/84/39/27/556843927.db2.gz MLPIVOHNCNTFTB-UHFFFAOYSA-N 1 2 428.514 1.363 50 0 IDAALO CS(=O)(=O)N(Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)c1ccccc1F ZINC000067630244 556845069 /nfs/dbraw/zinc/84/50/69/556845069.db2.gz BFJGAHPTOCUVES-UHFFFAOYSA-N 1 2 435.521 1.854 50 0 IDAALO O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCC[NH+]1CCOCC1 ZINC000033254680 556890997 /nfs/dbraw/zinc/89/09/97/556890997.db2.gz XZPLZOAOMDIJFC-UHFFFAOYSA-N 1 2 429.970 1.579 50 0 IDAALO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000072139313 556899379 /nfs/dbraw/zinc/89/93/79/556899379.db2.gz ZPHMXUBRPLQPEC-UHFFFAOYSA-N 1 2 426.498 1.823 50 0 IDAALO O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000019810512 556918911 /nfs/dbraw/zinc/91/89/11/556918911.db2.gz PNYSOBLRVXGMBX-UHFFFAOYSA-N 1 2 445.541 1.792 50 0 IDAALO Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccc(F)cc4)CC3)C2)cn1 ZINC000020045142 556972903 /nfs/dbraw/zinc/97/29/03/556972903.db2.gz KOIPFLAJWXBPEP-GOSISDBHSA-N 1 2 449.552 1.304 50 0 IDAALO COc1ccc(F)cc1S(=O)(=O)N1CCC[N@@H+]([C@@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097087374 556983201 /nfs/dbraw/zinc/98/32/01/556983201.db2.gz CVMAYOSONJURLB-QGZVFWFLSA-N 1 2 425.526 1.542 50 0 IDAALO COc1ccc(F)cc1S(=O)(=O)N1CCC[N@H+]([C@@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097087374 556983204 /nfs/dbraw/zinc/98/32/04/556983204.db2.gz CVMAYOSONJURLB-QGZVFWFLSA-N 1 2 425.526 1.542 50 0 IDAALO COCc1c(C(=O)NCC[NH+]2CCOCC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000020137003 556988325 /nfs/dbraw/zinc/98/83/25/556988325.db2.gz DZIVFKKRGUPADK-UHFFFAOYSA-N 1 2 440.479 1.677 50 0 IDAALO CN(Cc1cc(-c2ccccc2)no1)C(=O)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020294819 557006323 /nfs/dbraw/zinc/00/63/23/557006323.db2.gz ROFCFJIHGZRUGX-LJQANCHMSA-N 1 2 426.517 1.871 50 0 IDAALO O=C(C[NH+]1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1)NC1CC1 ZINC000022928604 557048937 /nfs/dbraw/zinc/04/89/37/557048937.db2.gz BEFDUDPVIWUZTF-UHFFFAOYSA-N 1 2 447.539 1.336 50 0 IDAALO C[C@@H]1CC(=O)c2cnc(NC(=O)CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc2C1 ZINC000022927897 557048992 /nfs/dbraw/zinc/04/89/92/557048992.db2.gz LCKBIOSBTNXEBZ-HNNXBMFYSA-N 1 2 437.500 1.727 50 0 IDAALO COC(=O)CCC(=O)N1CCC[C@H](c2nc(SCC[NH+]3CCOCC3)ncc2C)C1 ZINC000023129189 557066338 /nfs/dbraw/zinc/06/63/38/557066338.db2.gz BYUNITNJZXWHOE-KRWDZBQOSA-N 1 2 436.578 1.869 50 0 IDAALO O=S(=O)(c1ccccc1)N1C[C@H](O)[C@@H]([NH+]2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000023339531 557085742 /nfs/dbraw/zinc/08/57/42/557085742.db2.gz FWRBGAQNKFRRBI-OALUTQOASA-N 1 2 428.514 1.384 50 0 IDAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CSCC(=O)Nc2ccc(F)cc2)CC1 ZINC000023461781 557093145 /nfs/dbraw/zinc/09/31/45/557093145.db2.gz DZEFAEGUAJVPMP-UHFFFAOYSA-N 1 2 443.508 1.523 50 0 IDAALO COc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023712727 557109960 /nfs/dbraw/zinc/10/99/60/557109960.db2.gz KYQYWBHCNWXOAT-UHFFFAOYSA-N 1 2 433.486 1.029 50 0 IDAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccccn2)C1 ZINC000049693951 557117682 /nfs/dbraw/zinc/11/76/82/557117682.db2.gz CQQMHLQHNCREAV-YHVDPYDOSA-N 1 2 433.534 1.627 50 0 IDAALO O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023819143 557118621 /nfs/dbraw/zinc/11/86/21/557118621.db2.gz CBFWOTQUAPEPQK-FQEVSTJZSA-N 1 2 444.557 1.497 50 0 IDAALO O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023820093 557119380 /nfs/dbraw/zinc/11/93/80/557119380.db2.gz JXLRJKJIUAWSNG-HXUWFJFHSA-N 1 2 444.557 1.497 50 0 IDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000023909228 557125546 /nfs/dbraw/zinc/12/55/46/557125546.db2.gz ZSUXMGDAMBHNRM-UHFFFAOYSA-N 1 2 444.546 1.638 50 0 IDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000023909228 557125549 /nfs/dbraw/zinc/12/55/49/557125549.db2.gz ZSUXMGDAMBHNRM-UHFFFAOYSA-N 1 2 444.546 1.638 50 0 IDAALO CCCn1c2nc(-c3cccc(OC)c3OC)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000023994784 557130947 /nfs/dbraw/zinc/13/09/47/557130947.db2.gz GUQWVLLNFWYFGT-UHFFFAOYSA-N 1 2 443.504 1.313 50 0 IDAALO COc1cccc([C@@H](NC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c2[nH+]ccn2C)c1 ZINC000024019217 557131860 /nfs/dbraw/zinc/13/18/60/557131860.db2.gz LQSXTNXCWSPRHO-HXUWFJFHSA-N 1 2 433.468 2.000 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 ZINC000024610865 557154871 /nfs/dbraw/zinc/15/48/71/557154871.db2.gz FXRPENJQCSESKE-UHFFFAOYSA-N 1 2 429.970 1.330 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 ZINC000024613308 557155723 /nfs/dbraw/zinc/15/57/23/557155723.db2.gz HLLKUIPSPKRRDV-UHFFFAOYSA-N 1 2 447.960 1.469 50 0 IDAALO O=C(C[NH+]1CCC(NC(=O)c2ccccc2CN2C(=O)CNC2=O)CC1)Nc1ccccc1 ZINC000011526836 557159523 /nfs/dbraw/zinc/15/95/23/557159523.db2.gz RPPBPQHVKRHXPH-UHFFFAOYSA-N 1 2 449.511 1.571 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC(NC(=O)c4ccccc4)CC3)nc2)CC1 ZINC000024894112 557177350 /nfs/dbraw/zinc/17/73/50/557177350.db2.gz GVLXFUZVUAUYNF-UHFFFAOYSA-N 1 2 443.573 1.417 50 0 IDAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1ccc(=O)n(CCOc2ccccc2)n1 ZINC000025290851 557202842 /nfs/dbraw/zinc/20/28/42/557202842.db2.gz NSJTXJDYVPVKEG-UHFFFAOYSA-N 1 2 435.484 1.484 50 0 IDAALO COc1ccc(C(=O)NCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1OC ZINC000025426775 557209240 /nfs/dbraw/zinc/20/92/40/557209240.db2.gz GCKOXQOQBCMPFE-UHFFFAOYSA-N 1 2 441.484 1.507 50 0 IDAALO CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039514 557232543 /nfs/dbraw/zinc/23/25/43/557232543.db2.gz OUTMWUYZKMKNAI-YKSBVNFPSA-N 1 2 448.479 1.357 50 0 IDAALO CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039514 557232546 /nfs/dbraw/zinc/23/25/46/557232546.db2.gz OUTMWUYZKMKNAI-YKSBVNFPSA-N 1 2 448.479 1.357 50 0 IDAALO COc1ccc(CCNC(=O)COCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1OC ZINC000018271676 557254937 /nfs/dbraw/zinc/25/49/37/557254937.db2.gz SEUUTJSQFHMAQN-UHFFFAOYSA-N 1 2 442.516 1.123 50 0 IDAALO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023752289 557375541 /nfs/dbraw/zinc/37/55/41/557375541.db2.gz LNZYMPBJZCGNNZ-GFCCVEGCSA-N 1 2 439.438 1.078 50 0 IDAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N(C)c3ccccn3)c2)CC1 ZINC000408525145 557413933 /nfs/dbraw/zinc/41/39/33/557413933.db2.gz MZGSJIYZVHQVFY-GOSISDBHSA-N 1 2 432.546 1.435 50 0 IDAALO CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CC[NH+](C)CC1 ZINC000019852351 557509355 /nfs/dbraw/zinc/50/93/55/557509355.db2.gz SASUOHNYCHPPMY-UHFFFAOYSA-N 1 2 436.969 1.748 50 0 IDAALO C[C@@H]1CN(c2ccc(CNC(=O)CCN3C(=O)NC4(CCCCC4)C3=O)c[nH+]2)C[C@H](C)O1 ZINC000040106839 557692751 /nfs/dbraw/zinc/69/27/51/557692751.db2.gz JSAPIFMNGRSVCF-CALCHBBNSA-N 1 2 443.548 1.956 50 0 IDAALO CONS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3C[C@@H](C)O[C@H](C)C3)[nH+]c2)cc1 ZINC000040106844 557692911 /nfs/dbraw/zinc/69/29/11/557692911.db2.gz GYQDDYMBFLJWID-HUUCEWRRSA-N 1 2 434.518 1.465 50 0 IDAALO CONS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)[nH+]c2)cc1 ZINC000040106843 557692964 /nfs/dbraw/zinc/69/29/64/557692964.db2.gz GYQDDYMBFLJWID-GJZGRUSLSA-N 1 2 434.518 1.465 50 0 IDAALO CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N[C@@H](C(=O)OC)c2c[nH+]cn2C)cc1 ZINC000225579265 557746299 /nfs/dbraw/zinc/74/62/99/557746299.db2.gz VWMXMXDSIDYCIO-LJQANCHMSA-N 1 2 436.534 1.414 50 0 IDAALO O=C(Cn1c2ccccc2[nH+]c1NCCO)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009492930 562972119 /nfs/dbraw/zinc/97/21/19/562972119.db2.gz NIDJGDXDPYFACQ-UHFFFAOYSA-N 1 2 443.529 1.864 50 0 IDAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC[C@H]1CCCO1 ZINC000056945554 563142783 /nfs/dbraw/zinc/14/27/83/563142783.db2.gz SLGBFKGBWPQNEW-WOJBJXKFSA-N 1 2 444.507 1.693 50 0 IDAALO NC(=O)c1c2c(sc1NC(=O)CN1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)CCC2 ZINC000022928809 568612955 /nfs/dbraw/zinc/61/29/55/568612955.db2.gz RDCMWJUCQHICDJ-UHFFFAOYSA-N 1 2 442.541 1.821 50 0 IDAALO CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cn4ccccc4[nH+]3)cc2)CC1 ZINC000025184376 568648313 /nfs/dbraw/zinc/64/83/13/568648313.db2.gz VISMMOLYEVPUED-UHFFFAOYSA-N 1 2 441.513 1.117 50 0 IDAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000015583191 568799055 /nfs/dbraw/zinc/79/90/55/568799055.db2.gz FEFVEADNFZQLBX-UHFFFAOYSA-N 1 2 433.534 1.436 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=NC(=O)N[C@H](c3cccc(OC)c3)C2C(=O)OC)C1 ZINC000226946166 568885475 /nfs/dbraw/zinc/88/54/75/568885475.db2.gz KSXXJFYABFYKSQ-HNAYVOBHSA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=NC(=O)N[C@H](c3cccc(OC)c3)C2C(=O)OC)C1 ZINC000226946166 568885477 /nfs/dbraw/zinc/88/54/77/568885477.db2.gz KSXXJFYABFYKSQ-HNAYVOBHSA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)C1 ZINC000226946166 568885479 /nfs/dbraw/zinc/88/54/79/568885479.db2.gz KSXXJFYABFYKSQ-HNAYVOBHSA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)C1 ZINC000226946166 568885480 /nfs/dbraw/zinc/88/54/80/568885480.db2.gz KSXXJFYABFYKSQ-HNAYVOBHSA-N 1 2 431.489 1.751 50 0 IDAALO O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCC[NH+]1CCOCC1 ZINC000524729209 568903908 /nfs/dbraw/zinc/90/39/08/568903908.db2.gz IYLKNNPSHUHDLT-QFIPXVFZSA-N 1 2 434.496 1.640 50 0 biogenic IDAALO O=C(Cc1ccccc1)N1CCC[C@H](C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCCC2)C1 ZINC000242273618 568912585 /nfs/dbraw/zinc/91/25/85/568912585.db2.gz YEMAYIHNZSUGJE-PWRODBHTSA-N 1 2 447.601 1.235 50 0 IDAALO COC(=O)c1cc(S(=O)(=O)NC[C@H]2C[N@@H+](C3CC3)CCO2)ccc1Br ZINC000089404347 568922890 /nfs/dbraw/zinc/92/28/90/568922890.db2.gz DJMKLPDUKARPKC-LBPRGKRZSA-N 1 2 433.324 1.377 50 0 IDAALO COC(=O)c1cc(S(=O)(=O)NC[C@H]2C[N@H+](C3CC3)CCO2)ccc1Br ZINC000089404347 568922893 /nfs/dbraw/zinc/92/28/93/568922893.db2.gz DJMKLPDUKARPKC-LBPRGKRZSA-N 1 2 433.324 1.377 50 0 IDAALO CC[C@H](C)N(C[C@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000169680002 568990394 /nfs/dbraw/zinc/99/03/94/568990394.db2.gz XKCUQPYRAFOFMZ-PCCBWWKXSA-N 1 2 449.592 1.330 50 0 IDAALO CC[C@H](C)N(C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000169680002 568990395 /nfs/dbraw/zinc/99/03/95/568990395.db2.gz XKCUQPYRAFOFMZ-PCCBWWKXSA-N 1 2 449.592 1.330 50 0 IDAALO CC[C@H](C)N(C[C@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000169680002 568990397 /nfs/dbraw/zinc/99/03/97/568990397.db2.gz XKCUQPYRAFOFMZ-PCCBWWKXSA-N 1 2 449.592 1.330 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CCC3)n2)CC1 ZINC000064946960 568993698 /nfs/dbraw/zinc/99/36/98/568993698.db2.gz QYKFEBMJNAHTEE-UHFFFAOYSA-N 1 2 433.490 1.229 50 0 IDAALO CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c1 ZINC000064957491 568999660 /nfs/dbraw/zinc/99/96/60/568999660.db2.gz DAIVSWOMYJORHR-UHFFFAOYSA-N 1 2 432.550 1.048 50 0 IDAALO O=C(NCCCn1cc[nH+]c1)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1 ZINC000036355035 569084310 /nfs/dbraw/zinc/08/43/10/569084310.db2.gz ZDPYBEDRXAIDAE-QGZVFWFLSA-N 1 2 445.545 1.227 50 0 IDAALO O=C(NCCCn1cc[nH+]c1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1 ZINC000036355038 569084334 /nfs/dbraw/zinc/08/43/34/569084334.db2.gz ZDPYBEDRXAIDAE-KRWDZBQOSA-N 1 2 445.545 1.227 50 0 IDAALO COc1cc(C(=O)NCC(=O)NCc2cc[nH+]c(N3CCCC3)c2)cc(OC)c1OC ZINC000036395015 569098702 /nfs/dbraw/zinc/09/87/02/569098702.db2.gz VYXCKQCSKIDTCY-UHFFFAOYSA-N 1 2 428.489 1.754 50 0 IDAALO C[C@H](NC(=O)NCc1ccccc1C[NH+]1CCOCC1)c1ccc(S(N)(=O)=O)cc1 ZINC000036398091 569101132 /nfs/dbraw/zinc/10/11/32/569101132.db2.gz COKHTYQNUPHFRN-INIZCTEOSA-N 1 2 432.546 1.727 50 0 IDAALO Cc1nc(-c2cc(S(=O)(=O)N3CC[NH+](C)CC3)cn2C)sc1C(=O)N1CCCC1 ZINC000065137418 569110433 /nfs/dbraw/zinc/11/04/33/569110433.db2.gz VLDJMFRRNKLLKC-UHFFFAOYSA-N 1 2 437.591 1.629 50 0 IDAALO CCc1nc2cc(N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)cnc2nc1CC ZINC000065227516 569118114 /nfs/dbraw/zinc/11/81/14/569118114.db2.gz XFLIWFLAXKYXTG-UHFFFAOYSA-N 1 2 426.565 1.814 50 0 IDAALO Cc1c(C)[n+]([O-])c([C@H](c2ccc(C(C)C)cc2)c2c(O)[nH]c(=O)[nH]c2=O)n1CC[NH+](C)C ZINC000524734680 569127723 /nfs/dbraw/zinc/12/77/23/569127723.db2.gz CCMSMXIOXFFQHW-GOSISDBHSA-N 1 2 441.532 1.537 50 0 IDAALO COCC[NH+](CCOC)CC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000036796020 569137975 /nfs/dbraw/zinc/13/79/75/569137975.db2.gz RPJGQQFTYAXUSE-UHFFFAOYSA-N 1 2 439.578 1.345 50 0 IDAALO O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000065590304 569139942 /nfs/dbraw/zinc/13/99/42/569139942.db2.gz YSVONJXWRUZMKI-IDTFUJSHSA-N 1 2 431.558 1.360 50 0 IDAALO Cc1ccc(C)c(-c2cc3c(=O)n(CC(=O)N4CCN(c5cccc[nH+]5)CC4)ncn3n2)c1 ZINC000071010748 569149242 /nfs/dbraw/zinc/14/92/42/569149242.db2.gz UGUWUDQMSNAWGY-UHFFFAOYSA-N 1 2 443.511 1.919 50 0 IDAALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)NCCc3ccccc3)c3c2CCCC3)CC1 ZINC000010255179 569153962 /nfs/dbraw/zinc/15/39/62/569153962.db2.gz NZPRSZWVOZVBFS-UHFFFAOYSA-N 1 2 441.601 1.457 50 0 IDAALO CC(C)CNC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017113205 569174162 /nfs/dbraw/zinc/17/41/62/569174162.db2.gz CUPOZNFSVYJOAT-OAQYLSRUSA-N 1 2 427.524 1.972 50 0 IDAALO CC(C)(C)NC(=O)NC1CCN(c2ccccc2C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000037525667 569199230 /nfs/dbraw/zinc/19/92/30/569199230.db2.gz JIAWPQRGPSFGQF-UHFFFAOYSA-N 1 2 431.581 1.815 50 0 IDAALO COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000013371352 569314883 /nfs/dbraw/zinc/31/48/83/569314883.db2.gz MRQOCDSEPNTSLD-PXNSSMCTSA-N 1 2 439.555 1.741 50 0 IDAALO CCC1(CC)NC(=O)N(CC(=O)NCc2ccccc2OCC[NH+]2CCOCC2)C1=O ZINC000078714270 569318403 /nfs/dbraw/zinc/31/84/03/569318403.db2.gz YOKCZSSVVPXBNG-UHFFFAOYSA-N 1 2 432.521 1.124 50 0 IDAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCc3ccccc3[C@@H]2CO)C1=O ZINC000079074989 569324693 /nfs/dbraw/zinc/32/46/93/569324693.db2.gz UYOUVTFSCXSZLS-RDPSFJRHSA-N 1 2 436.512 1.553 50 0 IDAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCc3ccccc3[C@@H]2CO)C1=O ZINC000079074989 569324694 /nfs/dbraw/zinc/32/46/94/569324694.db2.gz UYOUVTFSCXSZLS-RDPSFJRHSA-N 1 2 436.512 1.553 50 0 IDAALO Cc1ccc(N2C[C@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)cc1 ZINC000020051836 569332839 /nfs/dbraw/zinc/33/28/39/569332839.db2.gz JKIQBDVFTIQIPF-KRWDZBQOSA-N 1 2 438.532 1.325 50 0 IDAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NCc1ccccn1 ZINC000020107505 569334264 /nfs/dbraw/zinc/33/42/64/569334264.db2.gz HTXRTCYLPQOLDZ-UHFFFAOYSA-N 1 2 447.630 1.858 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CCn3c4ccccc4oc3=O)cc2)CC1 ZINC000095392695 569363450 /nfs/dbraw/zinc/36/34/50/569363450.db2.gz OIWUMQQGSUSXKJ-UHFFFAOYSA-N 1 2 444.513 1.559 50 0 IDAALO CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCN(Cc2c(C)[nH+]c3n2CCCC3)CC1 ZINC000095456599 569368825 /nfs/dbraw/zinc/36/88/25/569368825.db2.gz FXHCCQJCLOLXHM-GOSISDBHSA-N 1 2 437.610 1.376 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccccc1Oc1ccccc1 ZINC000095956107 569376809 /nfs/dbraw/zinc/37/68/09/569376809.db2.gz AZBGFSYBFDCPTL-UHFFFAOYSA-N 1 2 438.528 1.894 50 0 IDAALO COC(=O)c1cc(C(=O)Nc2ccnc(C(=O)N3CC[NH+](C)CC3)c2)n(-c2ccccc2)n1 ZINC000095987326 569378041 /nfs/dbraw/zinc/37/80/41/569378041.db2.gz WGUDLTNIDWVUKI-UHFFFAOYSA-N 1 2 448.483 1.694 50 0 IDAALO Cc1sc2nc(N3CC[NH+](CC(=O)NC[C@H]4CCCO4)CC3)n3ncnc3c2c1C ZINC000057156124 569429963 /nfs/dbraw/zinc/42/99/63/569429963.db2.gz VOGZMQPMOBUMJX-OAHLLOKOSA-N 1 2 429.550 1.373 50 0 IDAALO CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000057279433 569430465 /nfs/dbraw/zinc/43/04/65/569430465.db2.gz YOFRRCPXXJHGBJ-UHFFFAOYSA-N 1 2 442.545 1.875 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287450 569467253 /nfs/dbraw/zinc/46/72/53/569467253.db2.gz XJOJGAPXEYGXTD-LJQANCHMSA-N 1 2 431.489 1.705 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287450 569467254 /nfs/dbraw/zinc/46/72/54/569467254.db2.gz XJOJGAPXEYGXTD-LJQANCHMSA-N 1 2 431.489 1.705 50 0 IDAALO COC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067287726 569467265 /nfs/dbraw/zinc/46/72/65/569467265.db2.gz QAZOFRQCFGJOJS-IBGZPJMESA-N 1 2 447.488 1.324 50 0 IDAALO COC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067287726 569467266 /nfs/dbraw/zinc/46/72/66/569467266.db2.gz QAZOFRQCFGJOJS-IBGZPJMESA-N 1 2 447.488 1.324 50 0 IDAALO CC1=[NH+]N(CCCO)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2[C@@H]1C ZINC000008706132 569470512 /nfs/dbraw/zinc/47/05/12/569470512.db2.gz OXUWELZOWCRDON-GFCCVEGCSA-N 1 2 448.886 1.877 50 0 IDAALO CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2c[nH+]c3cc(C)c(C)cc32)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008740370 569472815 /nfs/dbraw/zinc/47/28/15/569472815.db2.gz OKTXAXMQJTYAFD-YMQHIKHWSA-N 1 2 434.445 1.338 50 0 biogenic IDAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000008752529 569473594 /nfs/dbraw/zinc/47/35/94/569473594.db2.gz OOBNYSRSJNVAHL-KRWDZBQOSA-N 1 2 435.546 1.221 50 0 IDAALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/CCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000008762469 569474378 /nfs/dbraw/zinc/47/43/78/569474378.db2.gz ADHLLVLYTWRLEA-GUYUWHKDSA-N 1 2 447.572 1.762 50 0 biogenic IDAALO C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000040002583 569482438 /nfs/dbraw/zinc/48/24/38/569482438.db2.gz IERDFJXYBYYPDC-OAHLLOKOSA-N 1 2 437.500 1.772 50 0 IDAALO CNC(=O)c1ccc(S(=O)(=O)NCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000040149889 569492642 /nfs/dbraw/zinc/49/26/42/569492642.db2.gz OSQJQKGAUZFQMM-UHFFFAOYSA-N 1 2 433.530 1.400 50 0 IDAALO CNC(=O)c1ccc(S(=O)(=O)NCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000040149889 569492643 /nfs/dbraw/zinc/49/26/43/569492643.db2.gz OSQJQKGAUZFQMM-UHFFFAOYSA-N 1 2 433.530 1.400 50 0 IDAALO CONS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000040152564 569493497 /nfs/dbraw/zinc/49/34/97/569493497.db2.gz FDUJHUXFHNVDRR-UHFFFAOYSA-N 1 2 433.486 1.213 50 0 IDAALO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@@H+]1CCNC(=O)C[C@H]1c1ccccc1 ZINC000245225549 569499559 /nfs/dbraw/zinc/49/95/59/569499559.db2.gz XYJQGTFZYVPFPX-QRWLVFNGSA-N 1 2 442.541 1.175 50 0 IDAALO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@H+]1CCNC(=O)C[C@H]1c1ccccc1 ZINC000245225549 569499560 /nfs/dbraw/zinc/49/95/60/569499560.db2.gz XYJQGTFZYVPFPX-QRWLVFNGSA-N 1 2 442.541 1.175 50 0 IDAALO CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009218371 569512361 /nfs/dbraw/zinc/51/23/61/569512361.db2.gz SPASYDSRAQJQDN-JXFKEZNVSA-N 1 2 441.557 1.884 50 0 IDAALO COc1ccc(C2=NC3(CC[NH+](CC(=O)Nc4ccc5c(c4)OCO5)CC3)NC2=O)cc1 ZINC000009526776 569544498 /nfs/dbraw/zinc/54/44/98/569544498.db2.gz FEWXIMHDBIDBJR-UHFFFAOYSA-N 1 2 436.468 1.774 50 0 IDAALO COc1cc(C2=NC3=[NH+]C(C)=C(C(N)=O)[C@H](c4ccc(O)cc4)N3N2)cc(OC)c1OC ZINC000009637902 569554958 /nfs/dbraw/zinc/55/49/58/569554958.db2.gz DEHDLCKGAJBHFG-SFHVURJKSA-N 1 2 437.456 1.855 50 0 IDAALO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000009762551 569566521 /nfs/dbraw/zinc/56/65/21/569566521.db2.gz UWRSMHYKYWQDQM-ICSRJNTNSA-N 1 2 438.553 1.991 50 0 IDAALO O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000009762551 569566522 /nfs/dbraw/zinc/56/65/22/569566522.db2.gz UWRSMHYKYWQDQM-ICSRJNTNSA-N 1 2 438.553 1.991 50 0 IDAALO COc1ccc(NCCN2[NH+]=C(C)[C@@H](C)n3c2nc2c3c(=O)n(C)c(=O)n2C)cc1Cl ZINC000010108891 569577930 /nfs/dbraw/zinc/57/79/30/569577930.db2.gz QZCVWHLTXUTKNJ-GFCCVEGCSA-N 1 2 445.911 1.965 50 0 IDAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1 ZINC000054277984 193930221 /nfs/dbraw/zinc/93/02/21/193930221.db2.gz GOPRDOIPXZQVEI-OAQYLSRUSA-N 1 2 435.528 1.164 50 0 IDAALO O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000002966829 132259681 /nfs/dbraw/zinc/25/96/81/132259681.db2.gz WRSGSFVDJRVKAI-QGZVFWFLSA-N 1 2 434.525 1.878 50 0 IDAALO Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCN(c4cccc[nH+]4)CC3)cc2s1 ZINC000003959424 132268412 /nfs/dbraw/zinc/26/84/12/132268412.db2.gz XSODAPZTQZLANY-UHFFFAOYSA-N 1 2 431.543 1.627 50 0 IDAALO Cc1sc2nc(CN3CCOCC3)nc(N3CC[NH+](CC(=O)NC4CC4)CC3)c2c1C ZINC000008751152 132292838 /nfs/dbraw/zinc/29/28/38/132292838.db2.gz TYLYYNRZWPVFCU-UHFFFAOYSA-N 1 2 444.605 1.541 50 0 IDAALO Cc1cc(N2CCN(C(=O)CCn3c4ccccc4c(=O)[nH]c3=O)CC2)nc(C(C)C)[nH+]1 ZINC000011077673 132337210 /nfs/dbraw/zinc/33/72/10/132337210.db2.gz ZXJSLZVAIBCPNJ-UHFFFAOYSA-N 1 2 436.516 1.651 50 0 IDAALO CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012984237 132341234 /nfs/dbraw/zinc/34/12/34/132341234.db2.gz GIMDHBRSASDICS-JOCHJYFZSA-N 1 2 426.517 1.754 50 0 IDAALO CC(C)(C)Nc1nc(NC(C)(C)C)[nH+]c(N2CCN(c3ccc4nnnn4n3)CC2)n1 ZINC000001092782 518775236 /nfs/dbraw/zinc/77/52/36/518775236.db2.gz CBWCLNLMBBPSJJ-UHFFFAOYSA-N 1 2 426.533 1.452 50 0 IDAALO CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c1 ZINC000035505771 520047582 /nfs/dbraw/zinc/04/75/82/520047582.db2.gz SEXCLMMAFLADSN-UHFFFAOYSA-N 1 2 446.577 1.609 50 0 IDAALO CC(C)n1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 ZINC000035505923 520048356 /nfs/dbraw/zinc/04/83/56/520048356.db2.gz DMTGONIWPQMMKC-GOSISDBHSA-N 1 2 446.577 1.609 50 0 IDAALO CCN(CCn1cccn1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1C ZINC000012703360 521184384 /nfs/dbraw/zinc/18/43/84/521184384.db2.gz CSGKXDDMAMCBFP-HXUWFJFHSA-N 1 2 427.549 1.748 50 0 IDAALO CCN(CCn1cccn1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1C ZINC000012703360 521184393 /nfs/dbraw/zinc/18/43/93/521184393.db2.gz CSGKXDDMAMCBFP-HXUWFJFHSA-N 1 2 427.549 1.748 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)CC1 ZINC000020935894 521690676 /nfs/dbraw/zinc/69/06/76/521690676.db2.gz FUMNNXUBZKRGOB-UHFFFAOYSA-N 1 2 432.477 1.343 50 0 IDAALO COc1ccc(/C=C/C(=O)NCCc2nnc(SCC[NH+]3CCOCC3)n2C)cc1 ZINC000020448758 523390422 /nfs/dbraw/zinc/39/04/22/523390422.db2.gz KBEKFUUTZYWBHV-VMPITWQZSA-N 1 2 431.562 1.620 50 0 IDAALO COCC[NH+](CCOC)CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000022011444 523715807 /nfs/dbraw/zinc/71/58/07/523715807.db2.gz FFCDOKAWQHNTMH-UHFFFAOYSA-N 1 2 439.578 1.345 50 0 IDAALO C[NH+]1CCN(C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 ZINC000012882950 523882577 /nfs/dbraw/zinc/88/25/77/523882577.db2.gz KIMXBIACBUIRKG-KRWDZBQOSA-N 1 2 429.546 1.497 50 0 IDAALO C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847784 524210270 /nfs/dbraw/zinc/21/02/70/524210270.db2.gz CEZJRHFKNYYQQM-INIZCTEOSA-N 1 2 425.485 1.967 50 0 IDAALO C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000021847784 524210280 /nfs/dbraw/zinc/21/02/80/524210280.db2.gz CEZJRHFKNYYQQM-INIZCTEOSA-N 1 2 425.485 1.967 50 0 IDAALO Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)c(C)c1 ZINC000022239969 524959522 /nfs/dbraw/zinc/95/95/22/524959522.db2.gz JRJKJQRCSFTNNY-UHFFFAOYSA-N 1 2 438.532 1.388 50 0 IDAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)[C@H]1COc2ccccc2O1 ZINC000012849633 525034440 /nfs/dbraw/zinc/03/44/40/525034440.db2.gz HZCXVCSWUDMJHL-HXUWFJFHSA-N 1 2 447.513 1.410 50 0 IDAALO COc1ccc([C@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](CCO)CC2)cc1OC ZINC000022875327 525380995 /nfs/dbraw/zinc/38/09/95/525380995.db2.gz XCJCPPSKBDLPAE-QGZVFWFLSA-N 1 2 433.534 1.521 50 0 IDAALO Cc1ccc(OCC(=O)NCCS(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000012422807 525386709 /nfs/dbraw/zinc/38/67/09/525386709.db2.gz CJKQRBXHPGUOSC-UHFFFAOYSA-N 1 2 431.558 1.638 50 0 IDAALO COc1ccc([C@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000020556186 525427378 /nfs/dbraw/zinc/42/73/78/525427378.db2.gz UFEBVKXHLORHNB-QFIPXVFZSA-N 1 2 447.543 1.920 50 0 IDAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000022239310 526081646 /nfs/dbraw/zinc/08/16/46/526081646.db2.gz JVDGIANBTLZBSZ-MRXNPFEDSA-N 1 2 442.491 1.815 50 0 IDAALO CSc1nnnn1-c1cccc(NC(=O)NCc2ccc[nH+]c2N2CCOCC2)c1 ZINC000040104997 526229676 /nfs/dbraw/zinc/22/96/76/526229676.db2.gz KLULVTOYBTWCHB-UHFFFAOYSA-N 1 2 426.506 1.938 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000020765864 526317252 /nfs/dbraw/zinc/31/72/52/526317252.db2.gz SZOZLHVZOJRHCZ-UHFFFAOYSA-N 1 2 443.997 1.873 50 0 IDAALO Cc1nnc(SCCCNC(=O)[C@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)s1 ZINC000020905944 526383954 /nfs/dbraw/zinc/38/39/54/526383954.db2.gz KNPVMOPJHAWYMB-HNNXBMFYSA-N 1 2 427.596 1.016 50 0 IDAALO O=C(CCCCCCCCC(=O)OCC[NH+]1CCOCC1)OCCN1CCOCC1 ZINC000020790464 526422766 /nfs/dbraw/zinc/42/27/66/526422766.db2.gz SNTQGLKXEGNQEW-UHFFFAOYSA-N 1 2 428.570 1.858 50 0 IDAALO Cc1nnsc1C(=O)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1 ZINC000035590516 526443451 /nfs/dbraw/zinc/44/34/51/526443451.db2.gz JKRWWUBYLQYXAV-UHFFFAOYSA-N 1 2 449.544 1.743 50 0 IDAALO O=C(CCNC1=NS(=O)(=O)c2ccccc21)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000022373706 526510383 /nfs/dbraw/zinc/51/03/83/526510383.db2.gz YYKUFECPIKNJGB-MRXNPFEDSA-N 1 2 448.570 1.366 50 0 IDAALO O=C(CCNC1=NS(=O)(=O)c2ccccc21)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000022373713 526510663 /nfs/dbraw/zinc/51/06/63/526510663.db2.gz YYKUFECPIKNJGB-INIZCTEOSA-N 1 2 448.570 1.366 50 0 IDAALO O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012685390 526689176 /nfs/dbraw/zinc/68/91/76/526689176.db2.gz ODYUBXVFLPGKHV-UHFFFAOYSA-N 1 2 436.468 1.565 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)N[C@H](c1cccs1)c1ccccc1 ZINC000022791149 526769376 /nfs/dbraw/zinc/76/93/76/526769376.db2.gz FZYICLYLTMOSAS-QHCPKHFHSA-N 1 2 442.585 1.430 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCNC2=O)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000022918820 526769553 /nfs/dbraw/zinc/76/95/53/526769553.db2.gz CWYGAFFYHGLASC-UHFFFAOYSA-N 1 2 447.845 1.467 50 0 IDAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012576727 526782394 /nfs/dbraw/zinc/78/23/94/526782394.db2.gz KBUPQZYDHGIJNE-UHFFFAOYSA-N 1 2 444.557 1.468 50 0 IDAALO NC(=O)COc1ccccc1C(=O)OCC(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000022866293 526897627 /nfs/dbraw/zinc/89/76/27/526897627.db2.gz INHSUCTZCYMAGL-UHFFFAOYSA-N 1 2 429.448 1.191 50 0 IDAALO O=C(COc1ccc(F)cc1)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163222 526958609 /nfs/dbraw/zinc/95/86/09/526958609.db2.gz ZXXRMRAEHLYOOC-UHFFFAOYSA-N 1 2 436.509 1.258 50 0 IDAALO Cn1c(=O)c2c(SCC[NH+]3CCOCC3)nc(-c3ccccc3Cl)nc2n(C)c1=O ZINC000020665131 527024210 /nfs/dbraw/zinc/02/42/10/527024210.db2.gz RTTCFYWXCUYDMP-UHFFFAOYSA-N 1 2 447.948 1.772 50 0 IDAALO Cn1c(=O)c2c(SCC[NH+]3CCOCC3)nc(Cc3ccccc3)nc2n(C)c1=O ZINC000020677598 527024990 /nfs/dbraw/zinc/02/49/90/527024990.db2.gz URASSTWLBZAMHT-UHFFFAOYSA-N 1 2 427.530 1.042 50 0 IDAALO NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN(c3[nH]c4ccccc4[nH+]3)C2)cc1 ZINC000021159161 527310223 /nfs/dbraw/zinc/31/02/23/527310223.db2.gz BJACRHAWVRVRAV-MRXNPFEDSA-N 1 2 427.530 1.786 50 0 IDAALO O=c1ccc(-c2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4)CC3)s2)n[nH]1 ZINC000020985107 527483394 /nfs/dbraw/zinc/48/33/94/527483394.db2.gz MZAUMOWXCZWUNS-UHFFFAOYSA-N 1 2 445.570 1.599 50 0 IDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COc2ccccc2)CCO1)C(=O)c1ccccc1 ZINC000034671083 555793099 /nfs/dbraw/zinc/79/30/99/555793099.db2.gz DDLMOUYHLTUOLJ-GMAHTHKFSA-N 1 2 428.529 1.916 50 0 IDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COc2ccccc2)CCO1)C(=O)c1ccccc1 ZINC000034671083 555793102 /nfs/dbraw/zinc/79/31/02/555793102.db2.gz DDLMOUYHLTUOLJ-GMAHTHKFSA-N 1 2 428.529 1.916 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1 ZINC000034691681 555804554 /nfs/dbraw/zinc/80/45/54/555804554.db2.gz XYPJILJVIKGDKZ-YADHBBJMSA-N 1 2 435.540 1.072 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1 ZINC000034691681 555804558 /nfs/dbraw/zinc/80/45/58/555804558.db2.gz XYPJILJVIKGDKZ-YADHBBJMSA-N 1 2 435.540 1.072 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1 ZINC000034691681 555804561 /nfs/dbraw/zinc/80/45/61/555804561.db2.gz XYPJILJVIKGDKZ-YADHBBJMSA-N 1 2 435.540 1.072 50 0 IDAALO CC(C)CN(C[C@@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691537 555804709 /nfs/dbraw/zinc/80/47/09/555804709.db2.gz VCYVURNTRAITMQ-YADHBBJMSA-N 1 2 437.556 1.318 50 0 IDAALO CC(C)CN(C[C@@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691537 555804711 /nfs/dbraw/zinc/80/47/11/555804711.db2.gz VCYVURNTRAITMQ-YADHBBJMSA-N 1 2 437.556 1.318 50 0 IDAALO CC(C)CN(C[C@@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691537 555804712 /nfs/dbraw/zinc/80/47/12/555804712.db2.gz VCYVURNTRAITMQ-YADHBBJMSA-N 1 2 437.556 1.318 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCCc2nc3ccccc3[nH]2)cc1C ZINC000011663953 556344661 /nfs/dbraw/zinc/34/46/61/556344661.db2.gz JOWXOISCWAEALL-FQEVSTJZSA-N 1 2 435.528 1.929 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCCc2nc3ccccc3[nH]2)cc1C ZINC000011663953 556344665 /nfs/dbraw/zinc/34/46/65/556344665.db2.gz JOWXOISCWAEALL-FQEVSTJZSA-N 1 2 435.528 1.929 50 0 IDAALO CN1N=C(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)CCC1=O ZINC000011817490 556359989 /nfs/dbraw/zinc/35/99/89/556359989.db2.gz PSLGJNLUMHJPPY-GOSISDBHSA-N 1 2 440.548 1.357 50 0 IDAALO O=C(c1cc(N2C(=O)CCS2(=O)=O)ccc1Cl)N1CCN(c2cccc[nH+]2)CC1 ZINC000012003512 556386365 /nfs/dbraw/zinc/38/63/65/556386365.db2.gz XGGPXZAECIBVLA-UHFFFAOYSA-N 1 2 434.905 1.764 50 0 IDAALO CC(C)(CNC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)[NH+]1CCOCC1 ZINC000012976456 556421876 /nfs/dbraw/zinc/42/18/76/556421876.db2.gz UOHJFAPZXXVQPN-XMMPIXPASA-N 1 2 438.528 1.834 50 0 IDAALO CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000032685821 556430225 /nfs/dbraw/zinc/43/02/25/556430225.db2.gz ILVOBXYMBHGUHH-IBGZPJMESA-N 1 2 448.545 1.538 50 0 IDAALO CCn1cc(C[N@@H+]2CCN3C(=O)[C@H](CSCc4ccccc4)NC(=O)[C@H]3C2)c(C)n1 ZINC000014742269 556439058 /nfs/dbraw/zinc/43/90/58/556439058.db2.gz BDHFXNGCVIUUNJ-VQTJNVASSA-N 1 2 427.574 1.656 50 0 IDAALO CCn1cc(C[N@H+]2CCN3C(=O)[C@H](CSCc4ccccc4)NC(=O)[C@H]3C2)c(C)n1 ZINC000014742269 556439063 /nfs/dbraw/zinc/43/90/63/556439063.db2.gz BDHFXNGCVIUUNJ-VQTJNVASSA-N 1 2 427.574 1.656 50 0 IDAALO COc1ccccc1-n1cc(C[N@@H+]2CCN3C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]3C2)cn1 ZINC000014755563 556444801 /nfs/dbraw/zinc/44/48/01/556444801.db2.gz TWGFSVBXEATMQK-VQTJNVASSA-N 1 2 425.533 1.780 50 0 IDAALO COc1ccccc1-n1cc(C[N@H+]2CCN3C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]3C2)cn1 ZINC000014755563 556444802 /nfs/dbraw/zinc/44/48/02/556444802.db2.gz TWGFSVBXEATMQK-VQTJNVASSA-N 1 2 425.533 1.780 50 0 IDAALO O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000013108022 556461722 /nfs/dbraw/zinc/46/17/22/556461722.db2.gz PJYOWPNNHHAIHE-UHFFFAOYSA-N 1 2 442.903 1.566 50 0 IDAALO C[C@@H](O)CNc1[nH+]c2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000028914707 556463779 /nfs/dbraw/zinc/46/37/79/556463779.db2.gz WXZPAOVYWOKXMO-CQSZACIVSA-N 1 2 431.518 1.718 50 0 IDAALO Cc1cnc2c(cccc2S(=O)(=O)NCCC[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000030004369 556488856 /nfs/dbraw/zinc/48/88/56/556488856.db2.gz JJOSVOLGRSMNHP-UHFFFAOYSA-N 1 2 426.546 1.824 50 0 IDAALO COc1cc(OC)c(C2=CC[N@H+](CC(=O)NCCCN3CCCC3=O)CC2)c(OC)c1 ZINC000011064661 556494006 /nfs/dbraw/zinc/49/40/06/556494006.db2.gz RUPZQUDAQMBHQN-UHFFFAOYSA-N 1 2 431.533 1.930 50 0 IDAALO COc1cc(OC)c(C2=CC[N@@H+](CC(=O)NCCCN3CCCC3=O)CC2)c(OC)c1 ZINC000011064661 556494010 /nfs/dbraw/zinc/49/40/10/556494010.db2.gz RUPZQUDAQMBHQN-UHFFFAOYSA-N 1 2 431.533 1.930 50 0 IDAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000013296290 556501760 /nfs/dbraw/zinc/50/17/60/556501760.db2.gz ILHARJDHIPSJBM-DGCLKSJQSA-N 1 2 435.506 1.739 50 0 IDAALO CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000032885547 556510246 /nfs/dbraw/zinc/51/02/46/556510246.db2.gz FJBBQBKLCSOAJU-UHFFFAOYSA-N 1 2 434.518 1.754 50 0 IDAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1F ZINC000019973504 556576767 /nfs/dbraw/zinc/57/67/67/556576767.db2.gz JEXACNUJYNTIIB-UHFFFAOYSA-N 1 2 449.504 1.665 50 0 IDAALO COc1cccc(C(=O)N(CC[NH+]2CCOCC2)C[C@@H]2CN(C(=O)C3CC3)CCO2)c1 ZINC000034686273 556580697 /nfs/dbraw/zinc/58/06/97/556580697.db2.gz VIAZJWWFQKKCKT-OAQYLSRUSA-N 1 2 431.533 1.107 50 0 IDAALO CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000034859797 556584130 /nfs/dbraw/zinc/58/41/30/556584130.db2.gz SDSJQHXDLGYEBG-UHFFFAOYSA-N 1 2 427.577 1.839 50 0 IDAALO O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016251740 556594594 /nfs/dbraw/zinc/59/45/94/556594594.db2.gz DYLCNZQZZBRMQU-KRWDZBQOSA-N 1 2 426.498 1.777 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)CC1 ZINC000037189613 556601128 /nfs/dbraw/zinc/60/11/28/556601128.db2.gz RMOKMRYNYKKXPR-UHFFFAOYSA-N 1 2 428.558 1.585 50 0 IDAALO Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc1C ZINC000038541700 556613646 /nfs/dbraw/zinc/61/36/46/556613646.db2.gz HKLSQIRDZDKBNZ-UHFFFAOYSA-N 1 2 431.562 1.749 50 0 IDAALO Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc1C ZINC000038541700 556613648 /nfs/dbraw/zinc/61/36/48/556613648.db2.gz HKLSQIRDZDKBNZ-UHFFFAOYSA-N 1 2 431.562 1.749 50 0 IDAALO O=C(CNC(=O)c1ccc(Br)o1)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000016830539 556645354 /nfs/dbraw/zinc/64/53/54/556645354.db2.gz YVQVPLRNYVNSGX-HNNXBMFYSA-N 1 2 436.306 1.962 50 0 IDAALO CC[C@@]1([NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCN(C(=O)NC)C1 ZINC000065292104 556707134 /nfs/dbraw/zinc/70/71/34/556707134.db2.gz XUNHMTJVRLRQFC-GOSISDBHSA-N 1 2 432.949 1.979 50 0 IDAALO Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000019211263 556709166 /nfs/dbraw/zinc/70/91/66/556709166.db2.gz IUZXCUXOFJSOJE-UHFFFAOYSA-N 1 2 445.541 1.689 50 0 IDAALO O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000061719162 556726109 /nfs/dbraw/zinc/72/61/09/556726109.db2.gz AYUSNURLLSIJMS-QTWIXLPOSA-N 1 2 444.557 1.010 50 0 IDAALO COc1ccccc1/C=C/C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)CCc1cnn(C)c1 ZINC000055153030 556736239 /nfs/dbraw/zinc/73/62/39/556736239.db2.gz BDGVHYADAFEPMH-IEJURRBGSA-N 1 2 425.533 1.334 50 0 IDAALO COc1ccccc1/C=C/C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)CCc1cnn(C)c1 ZINC000055153030 556736242 /nfs/dbraw/zinc/73/62/42/556736242.db2.gz BDGVHYADAFEPMH-IEJURRBGSA-N 1 2 425.533 1.334 50 0 IDAALO CCCCn1c2nc(C[N@@H+]3CCC[C@@H](c4ccnc(COC)n4)C3)n(C)c2c(=O)[nH]c1=O ZINC000058332525 556781540 /nfs/dbraw/zinc/78/15/40/556781540.db2.gz PKXWFHCCICXCOP-OAHLLOKOSA-N 1 2 441.536 1.539 50 0 IDAALO CCCCn1c2nc(C[N@H+]3CCC[C@@H](c4ccnc(COC)n4)C3)n(C)c2c(=O)[nH]c1=O ZINC000058332525 556781543 /nfs/dbraw/zinc/78/15/43/556781543.db2.gz PKXWFHCCICXCOP-OAHLLOKOSA-N 1 2 441.536 1.539 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)CC1 ZINC000059385336 556799262 /nfs/dbraw/zinc/79/92/62/556799262.db2.gz XPNBPWILOOGPCM-UHFFFAOYSA-N 1 2 435.363 1.198 50 0 IDAALO COc1cc([C@H]2CC(=O)c3cnc(N4CC[NH+](CCO)CC4)nc3C2)cc(OC)c1OC ZINC000019636106 556835050 /nfs/dbraw/zinc/83/50/50/556835050.db2.gz QUEMOTAFFLMBBG-OAHLLOKOSA-N 1 2 442.516 1.529 50 0 IDAALO COc1cc(S(=O)(=O)N2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)c(C)cc1C ZINC000067622334 556844902 /nfs/dbraw/zinc/84/49/02/556844902.db2.gz ZKCFMNRXDGMAIL-UHFFFAOYSA-N 1 2 428.518 1.799 50 0 IDAALO NS(=O)(=O)c1ccc(NC(=S)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000019815098 556919544 /nfs/dbraw/zinc/91/95/44/556919544.db2.gz AEKDHPBYUMXAPF-UHFFFAOYSA-N 1 2 434.543 1.577 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 ZINC000019861126 556933661 /nfs/dbraw/zinc/93/36/61/556933661.db2.gz GYSCRJZJWHGPEZ-QGZVFWFLSA-N 1 2 429.970 1.330 50 0 IDAALO CC(=O)Nc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000019909008 556942854 /nfs/dbraw/zinc/94/28/54/556942854.db2.gz SOEMDSGGDQGFCC-HXUWFJFHSA-N 1 2 447.557 1.700 50 0 IDAALO COc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000019943720 556953820 /nfs/dbraw/zinc/95/38/20/556953820.db2.gz BNTHKNBFJYIDJR-UHFFFAOYSA-N 1 2 433.530 1.339 50 0 IDAALO COCCN1CC[C@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1=O ZINC000097086747 556983010 /nfs/dbraw/zinc/98/30/10/556983010.db2.gz MNOVUFQSRBNDNC-KRWDZBQOSA-N 1 2 433.933 1.423 50 0 IDAALO COCCN1CC[C@H]([N@H+]2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1=O ZINC000097086747 556983013 /nfs/dbraw/zinc/98/30/13/556983013.db2.gz MNOVUFQSRBNDNC-KRWDZBQOSA-N 1 2 433.933 1.423 50 0 IDAALO COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022933552 557051371 /nfs/dbraw/zinc/05/13/71/557051371.db2.gz YTZQNUDNPFDFPG-HXUWFJFHSA-N 1 2 444.576 1.035 50 0 IDAALO COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022933552 557051374 /nfs/dbraw/zinc/05/13/74/557051374.db2.gz YTZQNUDNPFDFPG-HXUWFJFHSA-N 1 2 444.576 1.035 50 0 IDAALO COC(=O)[C@H]1Cc2ccccc2CN1C(=O)C[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022933552 557051378 /nfs/dbraw/zinc/05/13/78/557051378.db2.gz YTZQNUDNPFDFPG-HXUWFJFHSA-N 1 2 444.576 1.035 50 0 IDAALO COC(=O)[C@H]1Cc2ccccc2CN1C(=O)C[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022933552 557051379 /nfs/dbraw/zinc/05/13/79/557051379.db2.gz YTZQNUDNPFDFPG-HXUWFJFHSA-N 1 2 444.576 1.035 50 0 IDAALO Cc1cccc(C[NH+]2CCN(C(=O)CSc3nnc(SCC(N)=O)s3)CC2)c1 ZINC000023030240 557058432 /nfs/dbraw/zinc/05/84/32/557058432.db2.gz JBUUZYYRGPEMAS-UHFFFAOYSA-N 1 2 437.616 1.860 50 0 IDAALO COc1cc2[nH]c3c(ncn(CC(=O)N4CCN(c5cccc[nH+]5)CC4)c3=O)c2cc1OC ZINC000023126006 557065214 /nfs/dbraw/zinc/06/52/14/557065214.db2.gz LMNSFQAIPGCJHI-UHFFFAOYSA-N 1 2 448.483 1.639 50 0 IDAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)Nc1ccc(N2CCCS2(=O)=O)cc1 ZINC000048354566 557072683 /nfs/dbraw/zinc/07/26/83/557072683.db2.gz WCRYXHABQNLBBQ-UHFFFAOYSA-N 1 2 431.518 1.780 50 0 IDAALO COc1ccc(S(=O)(=O)NCCC(=O)NCCc2cn3ccccc3[nH+]2)cc1OC ZINC000023319596 557083842 /nfs/dbraw/zinc/08/38/42/557083842.db2.gz WMPIKUISYDTCOK-UHFFFAOYSA-N 1 2 432.502 1.379 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000025355041 557205560 /nfs/dbraw/zinc/20/55/60/557205560.db2.gz YLJXHGTUTGFBSQ-UHFFFAOYSA-N 1 2 429.970 1.967 50 0 IDAALO Cc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccccc2)cc1C ZINC000018208969 557251865 /nfs/dbraw/zinc/25/18/65/557251865.db2.gz NUYSXOUKGBPWJW-UHFFFAOYSA-N 1 2 431.558 1.947 50 0 IDAALO CCOC(=O)C1CCN(c2c(=O)c(=O)c2NCC[NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000101258454 557265059 /nfs/dbraw/zinc/26/50/59/557265059.db2.gz SLJCVEBAGGLWGP-UHFFFAOYSA-N 1 2 440.544 1.296 50 0 IDAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)NC1CCCCC1 ZINC000005702646 557293589 /nfs/dbraw/zinc/29/35/89/557293589.db2.gz OPRKPZMYGQMERM-HNNXBMFYSA-N 1 2 426.608 1.947 50 0 IDAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COC[C@@H]3CCCO3)CC2)cc1 ZINC000023674076 557371225 /nfs/dbraw/zinc/37/12/25/557371225.db2.gz XLVFQSOAABSZII-UXHICEINSA-N 1 2 426.579 1.673 50 0 IDAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)Nc3c(C)noc3C)cc2)CC1 ZINC000408520969 557413252 /nfs/dbraw/zinc/41/32/52/557413252.db2.gz DDVWAYXLGKWSCE-KRWDZBQOSA-N 1 2 436.534 1.621 50 0 IDAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3oc(C)nc3C)cc2)CC1 ZINC000408521493 557413647 /nfs/dbraw/zinc/41/36/47/557413647.db2.gz WJFPFTSUSIEXIQ-QGZVFWFLSA-N 1 2 436.534 1.621 50 0 IDAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3c(C)noc3C)c2)CC1 ZINC000408525207 557413837 /nfs/dbraw/zinc/41/38/37/557413837.db2.gz PGBVXTUFWBQHPH-QGZVFWFLSA-N 1 2 436.534 1.621 50 0 IDAALO COC(=O)[C@H]1C[C@@H]([NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)[C@@H](O)C1 ZINC000106922643 557533460 /nfs/dbraw/zinc/53/34/60/557533460.db2.gz ANSXJSKGSIRSQD-MAZHCROVSA-N 1 2 447.351 1.068 50 0 IDAALO COc1cccc(C(=O)N2CC[NH+](CCNC(=O)c3nc4ccccc4c(=O)[nH]3)CC2)c1 ZINC000044916903 557540722 /nfs/dbraw/zinc/54/07/22/557540722.db2.gz NYNZFDCTCVSCNT-UHFFFAOYSA-N 1 2 435.484 1.532 50 0 IDAALO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@@H+]1CCNC(=O)C[C@H]1c1ccccc1 ZINC000109044270 557545629 /nfs/dbraw/zinc/54/56/29/557545629.db2.gz XYJQGTFZYVPFPX-YWZLYKJASA-N 1 2 442.541 1.175 50 0 IDAALO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@H+]1CCNC(=O)C[C@H]1c1ccccc1 ZINC000109044270 557545630 /nfs/dbraw/zinc/54/56/30/557545630.db2.gz XYJQGTFZYVPFPX-YWZLYKJASA-N 1 2 442.541 1.175 50 0 IDAALO CCOC(=O)N1CCN(C(=O)C[C@@H](C(=O)N2CCc3ccccc32)n2cc[nH+]c2)CC1 ZINC000004004292 562940649 /nfs/dbraw/zinc/94/06/49/562940649.db2.gz BOAMWINXUQGXCU-IBGZPJMESA-N 1 2 425.489 1.704 50 0 IDAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCCCOc2cccnc2)cc1 ZINC000011938365 562979999 /nfs/dbraw/zinc/97/99/99/562979999.db2.gz SSEKDAVXBHDYSY-NRFANRHFSA-N 1 2 426.517 1.756 50 0 IDAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCCCOc2cccnc2)cc1 ZINC000011938365 562980000 /nfs/dbraw/zinc/98/00/00/562980000.db2.gz SSEKDAVXBHDYSY-NRFANRHFSA-N 1 2 426.517 1.756 50 0 IDAALO Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCC(C)(C)[NH+]2CCOCC2)cc1 ZINC000012976406 562983783 /nfs/dbraw/zinc/98/37/83/562983783.db2.gz XFEPRCWRWOJSDT-LJQANCHMSA-N 1 2 425.595 1.915 50 0 IDAALO O=S(=O)(c1cccnc1)N1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023373424 568613750 /nfs/dbraw/zinc/61/37/50/568613750.db2.gz KNDYELZDDHBQCT-LJQANCHMSA-N 1 2 444.557 1.781 50 0 IDAALO O=S(=O)(c1cccnc1)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023373424 568613753 /nfs/dbraw/zinc/61/37/53/568613753.db2.gz KNDYELZDDHBQCT-LJQANCHMSA-N 1 2 444.557 1.781 50 0 IDAALO CC(C)C(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000025426559 568657402 /nfs/dbraw/zinc/65/74/02/568657402.db2.gz FCKUVMASCZTTSU-UHFFFAOYSA-N 1 2 432.546 1.510 50 0 IDAALO COCCCNC(=O)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2cccc(F)c2)C3)CC1 ZINC000263615986 568776272 /nfs/dbraw/zinc/77/62/72/568776272.db2.gz GJAPHELQLUNNGB-OAQYLSRUSA-N 1 2 446.527 1.989 50 0 IDAALO COc1ccc(CNc2nc(NCc3ccc(OC)nc3)[nH+]c(N3CCOCC3)n2)cn1 ZINC000083962627 568787316 /nfs/dbraw/zinc/78/73/16/568787316.db2.gz DHPXQAPGBFIISI-UHFFFAOYSA-N 1 2 438.492 1.740 50 0 IDAALO O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[C@@H](OCC[NH+]2CCOCC2)C1 ZINC000084544117 568798616 /nfs/dbraw/zinc/79/86/16/568798616.db2.gz AFRVUQKUNRLBHJ-PJVWNMJMSA-N 1 2 433.593 1.659 50 0 IDAALO Cc1nn(-c2ccccc2)c2c1N(CCCC(=O)NCC[NH+]1CCOCC1)C(=O)CS2 ZINC000015735123 568816855 /nfs/dbraw/zinc/81/68/55/568816855.db2.gz FVDTYVSRSFPTOH-UHFFFAOYSA-N 1 2 443.573 1.848 50 0 IDAALO COc1cc2c(cc1OC)C[N@H+](Cc1c(O)c(=O)cc(CN3CCOCC3)n1C)CC2 ZINC000085875695 568838199 /nfs/dbraw/zinc/83/81/99/568838199.db2.gz GVDUASCJZCHSEM-UHFFFAOYSA-N 1 2 429.517 1.499 50 0 biogenic IDAALO COc1cc2c(cc1OC)C[N@@H+](Cc1c(O)c(=O)cc(CN3CCOCC3)n1C)CC2 ZINC000085875695 568838200 /nfs/dbraw/zinc/83/82/00/568838200.db2.gz GVDUASCJZCHSEM-UHFFFAOYSA-N 1 2 429.517 1.499 50 0 biogenic IDAALO Cc1cc2c(cc1S(=O)(=O)NCC[NH+]1CCN(c3ccccc3)CC1)OCC(=O)N2 ZINC000015822137 568840027 /nfs/dbraw/zinc/84/00/27/568840027.db2.gz KEACRTYUCYFAKX-UHFFFAOYSA-N 1 2 430.530 1.426 50 0 IDAALO Cc1ccc(CNC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCC3)cc1 ZINC000010255142 568884216 /nfs/dbraw/zinc/88/42/16/568884216.db2.gz PIJHKGULIGEMCC-UHFFFAOYSA-N 1 2 427.574 1.332 50 0 IDAALO CCOC[C@H](O)C[N@H+](CCCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036206685 568972899 /nfs/dbraw/zinc/97/28/99/568972899.db2.gz FMLBKVRXFIVWFD-CQSZACIVSA-N 1 2 441.550 1.706 50 0 IDAALO CCOC[C@H](O)C[N@@H+](CCCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036206685 568972902 /nfs/dbraw/zinc/97/29/02/568972902.db2.gz FMLBKVRXFIVWFD-CQSZACIVSA-N 1 2 441.550 1.706 50 0 IDAALO CC(=O)N1CCN(C(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccccc3F)CC2)CC1 ZINC000036250372 568983827 /nfs/dbraw/zinc/98/38/27/568983827.db2.gz FWJQISXMNQQVPP-JOCHJYFZSA-N 1 2 444.551 1.833 50 0 IDAALO COCCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036253105 568984319 /nfs/dbraw/zinc/98/43/19/568984319.db2.gz BCFJGYRDMDVTLU-NRFANRHFSA-N 1 2 431.533 1.885 50 0 IDAALO CC(C)CN(C[C@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169678477 568990019 /nfs/dbraw/zinc/99/00/19/568990019.db2.gz VCYVURNTRAITMQ-FCHUYYIVSA-N 1 2 437.556 1.318 50 0 IDAALO CC(C)CN(C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169678477 568990021 /nfs/dbraw/zinc/99/00/21/568990021.db2.gz VCYVURNTRAITMQ-FCHUYYIVSA-N 1 2 437.556 1.318 50 0 IDAALO CC(C)CN(C[C@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169678477 568990023 /nfs/dbraw/zinc/99/00/23/568990023.db2.gz VCYVURNTRAITMQ-FCHUYYIVSA-N 1 2 437.556 1.318 50 0 IDAALO O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000036357226 569084440 /nfs/dbraw/zinc/08/44/40/569084440.db2.gz RCBZEYSHSQHZJN-RMKNXTFCSA-N 1 2 445.523 1.370 50 0 IDAALO Cn1cnc2c(C(=O)N3CCN(c4cccc[nH+]4)CC3)nn(-c3ccc(F)cc3)c2c1=O ZINC000064998402 569085158 /nfs/dbraw/zinc/08/51/58/569085158.db2.gz FNGMPDLNDUAXLB-UHFFFAOYSA-N 1 2 433.447 1.616 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)NCCc3ccccc3)nc2)CC1 ZINC000036386212 569092849 /nfs/dbraw/zinc/09/28/49/569092849.db2.gz ZYNJGYACXLMQDS-UHFFFAOYSA-N 1 2 434.587 1.469 50 0 IDAALO CCOc1cc(=O)c(C(=O)N2CCN(c3cccc[nH+]3)CC2)nn1-c1ccc(OC)cc1 ZINC000065198373 569114985 /nfs/dbraw/zinc/11/49/85/569114985.db2.gz NRTTTWAULSCHOJ-UHFFFAOYSA-N 1 2 435.484 1.997 50 0 IDAALO CCN1CC[NH+](Cc2ccc(NS(=O)(=O)c3cc4n(c3)CCCNC4=O)cc2)CC1 ZINC000065258707 569124576 /nfs/dbraw/zinc/12/45/76/569124576.db2.gz QIGXXLICSNLFCL-UHFFFAOYSA-N 1 2 431.562 1.560 50 0 IDAALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292211 569130734 /nfs/dbraw/zinc/13/07/34/569130734.db2.gz PXSQGXGQNZEBNW-SFHVURJKSA-N 1 2 433.571 1.255 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CC[NH+]([C@@]3(CC)CCN(S(C)(=O)=O)C3)CC2)cc1 ZINC000065292215 569130788 /nfs/dbraw/zinc/13/07/88/569130788.db2.gz WRLMOSNLIQLOGK-IBGZPJMESA-N 1 2 445.607 1.206 50 0 IDAALO COc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@H]4OCC[N@H+](C)[C@@H]4C3)ccc2C)cc1 ZINC000089651307 569160629 /nfs/dbraw/zinc/16/06/29/569160629.db2.gz DNJALXHLHKTVCD-WOJBJXKFSA-N 1 2 445.541 1.959 50 0 IDAALO COc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@H]4OCC[N@@H+](C)[C@@H]4C3)ccc2C)cc1 ZINC000089651307 569160630 /nfs/dbraw/zinc/16/06/30/569160630.db2.gz DNJALXHLHKTVCD-WOJBJXKFSA-N 1 2 445.541 1.959 50 0 IDAALO C[N@H+](CC(=O)OC(C)(C)C)[C@@H]1CN(Cc2nnc(C(=O)Nc3ccccc3)s2)C[C@H]1O ZINC000253415633 569266345 /nfs/dbraw/zinc/26/63/45/569266345.db2.gz LGFOADKUYPAMEV-HZPDHXFCSA-N 1 2 447.561 1.609 50 0 IDAALO C[N@@H+](CC(=O)OC(C)(C)C)[C@@H]1CN(Cc2nnc(C(=O)Nc3ccccc3)s2)C[C@H]1O ZINC000253415633 569266346 /nfs/dbraw/zinc/26/63/46/569266346.db2.gz LGFOADKUYPAMEV-HZPDHXFCSA-N 1 2 447.561 1.609 50 0 IDAALO CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccccc2OC)cc1 ZINC000013372043 569315024 /nfs/dbraw/zinc/31/50/24/569315024.db2.gz UDPXKOABKGDBBH-ICSRJNTNSA-N 1 2 439.555 1.823 50 0 IDAALO CCc1cc(C(=O)N(C)CCN(CC[NH+]2CCCCC2)C(=O)c2cc(CC)[nH]n2)[nH]n1 ZINC000328591919 569317043 /nfs/dbraw/zinc/31/70/43/569317043.db2.gz BIXSOKCFPIMRTJ-UHFFFAOYSA-N 1 2 429.569 1.958 50 0 IDAALO CC[C@@H](O)C[NH+]1CCN(S(=O)(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1 ZINC000095461718 569369837 /nfs/dbraw/zinc/36/98/37/569369837.db2.gz FJGJEEPSXJOYMH-UXHICEINSA-N 1 2 439.578 1.506 50 0 IDAALO COC(=O)Cn1ncc2c1nc[nH+]c2N1CC[C@@H](OC)C[C@@H]1CNC(=O)OC(C)(C)C ZINC000096005729 569379356 /nfs/dbraw/zinc/37/93/56/569379356.db2.gz PQJSUUXOHGENHB-ZIAGYGMSSA-N 1 2 434.497 1.508 50 0 IDAALO C[C@H]1CN(C(=O)COc2coc(C[NH+]3CCN(c4ccccc4)CC3)cc2=O)C[C@H](C)O1 ZINC000056949936 569428321 /nfs/dbraw/zinc/42/83/21/569428321.db2.gz WBADWPJAUKPTHN-OALUTQOASA-N 1 2 441.528 1.977 50 0 IDAALO COC(=O)c1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000056997997 569428975 /nfs/dbraw/zinc/42/89/75/569428975.db2.gz JUYRYUQHZMEUJL-UHFFFAOYSA-N 1 2 428.464 1.489 50 0 IDAALO C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NC[C@H](c1cccs1)[NH+]1CCOCC1)C2=O ZINC000230113856 569438278 /nfs/dbraw/zinc/43/82/78/569438278.db2.gz OMBTXRBPJZOEOW-WHSLLNHNSA-N 1 2 434.562 1.738 50 0 IDAALO CS(=O)(=O)c1cccc(C(=O)N[C@H]2C3CN4CC2(c2ccccc2)C[N@H+](C3)CC4)c1 ZINC000670462313 569461128 /nfs/dbraw/zinc/46/11/28/569461128.db2.gz ALQCKOKNEYQSGZ-STDCAVTESA-N 1 2 425.554 1.388 50 0 IDAALO CS(=O)(=O)c1cccc(C(=O)N[C@H]2C3CN4CC2(c2ccccc2)C[N@@H+](C3)CC4)c1 ZINC000670462313 569461129 /nfs/dbraw/zinc/46/11/29/569461129.db2.gz ALQCKOKNEYQSGZ-STDCAVTESA-N 1 2 425.554 1.388 50 0 IDAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000008004315 569462096 /nfs/dbraw/zinc/46/20/96/569462096.db2.gz QBAGAXPAGQVOJA-UHFFFAOYSA-N 1 2 427.505 1.623 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000067287083 569467037 /nfs/dbraw/zinc/46/70/37/569467037.db2.gz DUDRMHVOXQKTRB-IBGZPJMESA-N 1 2 431.489 1.705 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000067287083 569467038 /nfs/dbraw/zinc/46/70/38/569467038.db2.gz DUDRMHVOXQKTRB-IBGZPJMESA-N 1 2 431.489 1.705 50 0 IDAALO C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NC[C@@H](c1cccs1)[NH+]1CCOCC1)C2=O ZINC000068783162 569481999 /nfs/dbraw/zinc/48/19/99/569481999.db2.gz OMBTXRBPJZOEOW-VWKPWSFCSA-N 1 2 434.562 1.738 50 0 IDAALO C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000040002582 569482468 /nfs/dbraw/zinc/48/24/68/569482468.db2.gz IERDFJXYBYYPDC-HNNXBMFYSA-N 1 2 437.500 1.772 50 0 IDAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)NN1C(=O)NC2(CCCCC2)C1=O ZINC000008940862 569488340 /nfs/dbraw/zinc/48/83/40/569488340.db2.gz UBGNERBDAYMGDY-MRXNPFEDSA-N 1 2 428.489 1.881 50 0 IDAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)NN1C(=O)NC2(CCCCC2)C1=O ZINC000008940862 569488341 /nfs/dbraw/zinc/48/83/41/569488341.db2.gz UBGNERBDAYMGDY-MRXNPFEDSA-N 1 2 428.489 1.881 50 0 IDAALO Cc1ncc(C[N@H+](C)CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)s1 ZINC000040149559 569492601 /nfs/dbraw/zinc/49/26/01/569492601.db2.gz KHPLANQRJSWOKO-UHFFFAOYSA-N 1 2 426.539 1.556 50 0 IDAALO Cc1ncc(C[N@@H+](C)CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)s1 ZINC000040149559 569492602 /nfs/dbraw/zinc/49/26/02/569492602.db2.gz KHPLANQRJSWOKO-UHFFFAOYSA-N 1 2 426.539 1.556 50 0 IDAALO Cc1ncc(C[N@@H+](C)[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000040154602 569493752 /nfs/dbraw/zinc/49/37/52/569493752.db2.gz ZBQXTMIPNXQEAS-AWEZNQCLSA-N 1 2 438.575 1.931 50 0 IDAALO Cc1ncc(C[N@H+](C)[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000040154602 569493753 /nfs/dbraw/zinc/49/37/53/569493753.db2.gz ZBQXTMIPNXQEAS-AWEZNQCLSA-N 1 2 438.575 1.931 50 0 IDAALO COc1c2c(c(S(=O)(=O)N3CCN(c4ccccc4)CC3)c3c1C[N@H+](C)CC3)OCO2 ZINC000040309991 569498820 /nfs/dbraw/zinc/49/88/20/569498820.db2.gz ACVLNBZZRODKQF-UHFFFAOYSA-N 1 2 445.541 1.923 50 0 biogenic IDAALO COc1c2c(c(S(=O)(=O)N3CCN(c4ccccc4)CC3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040309991 569498821 /nfs/dbraw/zinc/49/88/21/569498821.db2.gz ACVLNBZZRODKQF-UHFFFAOYSA-N 1 2 445.541 1.923 50 0 biogenic IDAALO COc1ccc([NH2+]CCn2c(C)c(C)n3c2nc2c3c(=O)n(C)c(=O)n2C)c(OC)c1 ZINC000009421309 569532780 /nfs/dbraw/zinc/53/27/80/569532780.db2.gz UZYUOZHQOXTWIE-UHFFFAOYSA-N 1 2 426.477 1.433 50 0 IDAALO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000009762553 569566484 /nfs/dbraw/zinc/56/64/84/569566484.db2.gz UWRSMHYKYWQDQM-QUCCMNQESA-N 1 2 438.553 1.991 50 0 IDAALO O=C(N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000009762553 569566485 /nfs/dbraw/zinc/56/64/85/569566485.db2.gz UWRSMHYKYWQDQM-QUCCMNQESA-N 1 2 438.553 1.991 50 0 IDAALO O=C(C[NH+]1CCN(c2nnnn2-c2ccccc2)CC1)NCCc1cccc2cccnc21 ZINC000078336330 569586623 /nfs/dbraw/zinc/58/66/23/569586623.db2.gz LVUHLMHVRODVRH-UHFFFAOYSA-N 1 2 442.527 1.691 50 0 IDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000009377040 132314671 /nfs/dbraw/zinc/31/46/71/132314671.db2.gz KUZRTKIWNISVGT-UHFFFAOYSA-N 1 2 438.517 1.298 50 0 IDAALO O=S(=O)(c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc1)N1CCCC1 ZINC000009711819 132326968 /nfs/dbraw/zinc/32/69/68/132326968.db2.gz GTWBSIVWGUAMHD-UHFFFAOYSA-N 1 2 430.530 1.917 50 0 IDAALO COc1ccccc1C(=O)N[C@H](C(=O)NCc1ccc(N2CCOCC2)[nH+]c1)C(C)C ZINC000011153005 132337471 /nfs/dbraw/zinc/33/74/71/132337471.db2.gz RWSQGDGRJPCGPB-NRFANRHFSA-N 1 2 426.517 1.998 50 0 IDAALO CC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000020600464 519366572 /nfs/dbraw/zinc/36/65/72/519366572.db2.gz ASGWNUGKGRMHBG-NRFANRHFSA-N 1 2 441.572 1.707 50 0 IDAALO CCNC(=O)c1ccccc1-n1nnnc1[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000035178512 519900503 /nfs/dbraw/zinc/90/05/03/519900503.db2.gz JKIALLVSSFYCRZ-GOSISDBHSA-N 1 2 436.472 1.727 50 0 biogenic IDAALO CCNC(=O)c1ccccc1-n1nnnc1[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000035178512 519900509 /nfs/dbraw/zinc/90/05/09/519900509.db2.gz JKIALLVSSFYCRZ-GOSISDBHSA-N 1 2 436.472 1.727 50 0 biogenic IDAALO CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)NCC[NH+]3CCOCC3)CC2)c1C ZINC000021153878 521363620 /nfs/dbraw/zinc/36/36/20/521363620.db2.gz XXYDKUCOCZFRAV-UHFFFAOYSA-N 1 2 448.564 1.499 50 0 IDAALO CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000012606134 521985372 /nfs/dbraw/zinc/98/53/72/521985372.db2.gz OHVWVNXWFRITCT-UHFFFAOYSA-N 1 2 443.573 1.895 50 0 IDAALO CNS(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1OC ZINC000012799435 522257212 /nfs/dbraw/zinc/25/72/12/522257212.db2.gz ACGXTSUJDMFHDP-UHFFFAOYSA-N 1 2 447.513 1.290 50 0 IDAALO COc1ccc(-n2c(O)c([C@@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)n(C)c2=O)cc1 ZINC000020757652 523309233 /nfs/dbraw/zinc/30/92/33/523309233.db2.gz LEIRNUNADBUYOW-HXUWFJFHSA-N 1 2 439.468 1.503 50 0 biogenic IDAALO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c2ccccc2O1 ZINC000020902388 523393488 /nfs/dbraw/zinc/39/34/88/523393488.db2.gz BUTOLRQTXKRCGT-LJQANCHMSA-N 1 2 430.549 1.944 50 0 IDAALO COCCCn1c(CN2CC[NH+](CCOC)CC2)cnc1S(=O)(=O)C1CCCC1 ZINC000020601599 523498130 /nfs/dbraw/zinc/49/81/30/523498130.db2.gz HTIRDAAPKQHLSX-UHFFFAOYSA-N 1 2 428.599 1.400 50 0 IDAALO COc1ccc(C(=O)NCC[NH+]2C[C@H](C)O[C@@H](C)C2)cc1S(=O)(=O)N1CCCC1 ZINC000022612100 523696413 /nfs/dbraw/zinc/69/64/13/523696413.db2.gz SNABEILNLANWIQ-HOTGVXAUSA-N 1 2 425.551 1.319 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)CC1 ZINC000035982193 523915322 /nfs/dbraw/zinc/91/53/22/523915322.db2.gz WNCRYWLIMTVWMB-UHFFFAOYSA-N 1 2 427.482 1.981 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccnn3Cc3ccccn3)c2)CC1 ZINC000035338735 523916355 /nfs/dbraw/zinc/91/63/55/523916355.db2.gz HPUOYGJXSRUEEY-UHFFFAOYSA-N 1 2 440.529 1.515 50 0 IDAALO C[C@@H]1CCN(C(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)c2ccccc2S1 ZINC000022226209 524447876 /nfs/dbraw/zinc/44/78/76/524447876.db2.gz YFIJMEKUUKAPTD-GOSISDBHSA-N 1 2 432.590 1.380 50 0 IDAALO COc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCCN1CCc2ccccc21 ZINC000012308067 524451068 /nfs/dbraw/zinc/45/10/68/524451068.db2.gz LECPITUKZJIEDD-JOCHJYFZSA-N 1 2 436.556 1.955 50 0 IDAALO COc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCCCN1CCc2ccccc21 ZINC000012308067 524451076 /nfs/dbraw/zinc/45/10/76/524451076.db2.gz LECPITUKZJIEDD-JOCHJYFZSA-N 1 2 436.556 1.955 50 0 IDAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1[nH]cc[nH+]1)CC2 ZINC000012245026 524480642 /nfs/dbraw/zinc/48/06/42/524480642.db2.gz LIFKJCRUGAXNMA-UHFFFAOYSA-N 1 2 437.500 1.577 50 0 IDAALO COc1ccc(OC)c(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000020758502 524797992 /nfs/dbraw/zinc/79/79/92/524797992.db2.gz TVKUUVFZYVNBMY-SFHVURJKSA-N 1 2 425.445 1.994 50 0 biogenic IDAALO COc1ccc(OC)c(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000020758502 524798004 /nfs/dbraw/zinc/79/80/04/524798004.db2.gz TVKUUVFZYVNBMY-SFHVURJKSA-N 1 2 425.445 1.994 50 0 biogenic IDAALO CS(=O)(=O)N1CCc2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc21 ZINC000020463775 525186256 /nfs/dbraw/zinc/18/62/56/525186256.db2.gz URWCWIVPIQZURH-UHFFFAOYSA-N 1 2 443.525 1.695 50 0 IDAALO Cc1ccc(OCC(=O)N2CC[NH+](CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020891190 525381356 /nfs/dbraw/zinc/38/13/56/525381356.db2.gz UVIXGVXEDYUQEY-UHFFFAOYSA-N 1 2 425.485 1.677 50 0 IDAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022854765 525509710 /nfs/dbraw/zinc/50/97/10/525509710.db2.gz PQFVBKZTGCNMTM-UHFFFAOYSA-N 1 2 430.530 1.992 50 0 IDAALO C[C@@]1(CSc2ccccc2C(=O)N2CC[NH+](Cc3ccncc3)CC2)NC(=O)NC1=O ZINC000012563770 525855925 /nfs/dbraw/zinc/85/59/25/525855925.db2.gz HTSUETVGFDMHDB-QFIPXVFZSA-N 1 2 439.541 1.730 50 0 IDAALO COc1cccc(OC)c1C(=O)NCCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012422818 526217560 /nfs/dbraw/zinc/21/75/60/526217560.db2.gz BHEDLDDAHGNHHU-UHFFFAOYSA-N 1 2 447.557 1.581 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000021874041 526316976 /nfs/dbraw/zinc/31/69/76/526316976.db2.gz QCPDSVSOEICQEN-UHFFFAOYSA-N 1 2 435.590 1.415 50 0 IDAALO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1c(F)cccc1Cl ZINC000012444761 526367656 /nfs/dbraw/zinc/36/76/56/526367656.db2.gz KDJIURJOUKGGPD-UHFFFAOYSA-N 1 2 426.901 1.756 50 0 IDAALO O=C([C@H]1CCCN1c1nnc(N2CCCC2=O)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020901467 526541972 /nfs/dbraw/zinc/54/19/72/526541972.db2.gz RGOWWMOPWFIIFL-OAHLLOKOSA-N 1 2 427.534 1.378 50 0 IDAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)NC(=O)Nc1ccc2c(c1)OCO2 ZINC000022793258 526774947 /nfs/dbraw/zinc/77/49/47/526774947.db2.gz SPNITHIWKQVDLM-UHFFFAOYSA-N 1 2 440.456 1.610 50 0 IDAALO O=C(NCc1cnn(Cc2ccccc2)c1)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020998971 526807718 /nfs/dbraw/zinc/80/77/18/526807718.db2.gz WXKYUBWFZNVTIU-OAQYLSRUSA-N 1 2 425.533 1.118 50 0 IDAALO O=C(CNC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1 ZINC000022917247 526832870 /nfs/dbraw/zinc/83/28/70/526832870.db2.gz HAQJEODICPAFGC-UHFFFAOYSA-N 1 2 428.464 1.427 50 0 IDAALO O=C1C(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccccc1 ZINC000022796730 526954463 /nfs/dbraw/zinc/95/44/63/526954463.db2.gz GMJGRZCGFVOXSV-UHFFFAOYSA-N 1 2 436.468 1.481 50 0 IDAALO O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCC[NH+]1CCOCC1 ZINC000022768347 527136162 /nfs/dbraw/zinc/13/61/62/527136162.db2.gz IONFVIHZLFMXSS-MRXNPFEDSA-N 1 2 440.529 1.068 50 0 IDAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1)N1CCN(c2ncnc3ccccc32)CC1 ZINC000012297801 527153355 /nfs/dbraw/zinc/15/33/55/527153355.db2.gz NZMMJMSIVVHWIJ-QFIPXVFZSA-N 1 2 444.539 1.669 50 0 IDAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)N1CCN(c2ncnc3ccccc32)CC1 ZINC000012297801 527153362 /nfs/dbraw/zinc/15/33/62/527153362.db2.gz NZMMJMSIVVHWIJ-QFIPXVFZSA-N 1 2 444.539 1.669 50 0 IDAALO O=C(C[C@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCC[NH+]1CCOCC1 ZINC000022768351 527180719 /nfs/dbraw/zinc/18/07/19/527180719.db2.gz IONFVIHZLFMXSS-INIZCTEOSA-N 1 2 440.529 1.068 50 0 IDAALO O=S(=O)(N1CCCCC1)N1CC[NH+](C[C@H](O)COc2ccc3ccccc3c2)CC1 ZINC000012360513 527204801 /nfs/dbraw/zinc/20/48/01/527204801.db2.gz SSAUKRAQNSZZFD-NRFANRHFSA-N 1 2 433.574 1.928 50 0 IDAALO O=C(Cc1ccc(F)cc1)NCCS(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1 ZINC000012422830 527229856 /nfs/dbraw/zinc/22/98/56/527229856.db2.gz XKUKJQRMBGEQEU-UHFFFAOYSA-N 1 2 433.549 1.675 50 0 IDAALO NS(=O)(=O)c1cc(C(=O)OCC(=O)N2CC[NH+](Cc3ccccc3F)CC2)cs1 ZINC000022747997 527304544 /nfs/dbraw/zinc/30/45/44/527304544.db2.gz ZXMAJROLUXATEB-UHFFFAOYSA-N 1 2 441.506 1.036 50 0 IDAALO NS(=O)(=O)c1ccc(CCNC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000012786805 527310685 /nfs/dbraw/zinc/31/06/85/527310685.db2.gz FHXRNLUSGFEABH-QGZVFWFLSA-N 1 2 438.575 1.311 50 0 IDAALO O=C(Cn1c(=O)c2cccn2c2cccnc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020512292 527351168 /nfs/dbraw/zinc/35/11/68/527351168.db2.gz WZQKWTLCPSOSTQ-UHFFFAOYSA-N 1 2 445.479 1.722 50 0 IDAALO Cn1cc[nH+]c1CNC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 ZINC000012195129 527435919 /nfs/dbraw/zinc/43/59/19/527435919.db2.gz FSAQMBZWFPXLJE-UHFFFAOYSA-N 1 2 426.926 1.806 50 0 IDAALO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000020674089 527556341 /nfs/dbraw/zinc/55/63/41/527556341.db2.gz ILTPMAWMXNGBNW-GFCCVEGCSA-N 1 2 447.293 1.722 50 0 IDAALO COc1ccc(Cn2nnnc2SCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000013127507 536592977 /nfs/dbraw/zinc/59/29/77/536592977.db2.gz FTQHNGDOIDVRRZ-UHFFFAOYSA-N 1 2 425.518 1.566 50 0 IDAALO COc1ccc(OC[C@H](O)Cn2c3ccccc3n(CC[NH+]3CCOCC3)c2=N)cc1 ZINC000000789774 555556753 /nfs/dbraw/zinc/55/67/53/555556753.db2.gz WKGHVIIKCZFADN-GOSISDBHSA-N 1 2 426.517 1.703 50 0 IDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667303 555791364 /nfs/dbraw/zinc/79/13/64/555791364.db2.gz VPCBQLNSNZGVJW-UXHICEINSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667303 555791367 /nfs/dbraw/zinc/79/13/67/555791367.db2.gz VPCBQLNSNZGVJW-UXHICEINSA-N 1 2 426.529 1.791 50 0 IDAALO Cn1c(CCNC(=O)[C@@H]2COc3ccccc3O2)[nH+]c2cc(NS(C)(=O)=O)ccc21 ZINC000013691307 556280726 /nfs/dbraw/zinc/28/07/26/556280726.db2.gz CAWCRBGPNAUEGN-SFHVURJKSA-N 1 2 430.486 1.444 50 0 IDAALO O=C([C@H]1COc2ccccc2O1)N1CC[NH+](CCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000032738497 556308462 /nfs/dbraw/zinc/30/84/62/556308462.db2.gz OTYURIFBZMDBTI-OAQYLSRUSA-N 1 2 435.480 1.657 50 0 IDAALO C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)C2=O ZINC000014083876 556363500 /nfs/dbraw/zinc/36/35/00/556363500.db2.gz XZSFQKFDUQHSMP-XDHUDOTRSA-N 1 2 440.544 1.766 50 0 IDAALO C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)C2=O ZINC000014083869 556363556 /nfs/dbraw/zinc/36/35/56/556363556.db2.gz XZSFQKFDUQHSMP-MZNJEOGPSA-N 1 2 440.544 1.766 50 0 IDAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[N@H+]1CCC[C@H](C(=O)OCC)C1 ZINC000014183140 556383055 /nfs/dbraw/zinc/38/30/55/556383055.db2.gz WUEJUBXMUMAFEW-ZDUSSCGKSA-N 1 2 439.534 1.806 50 0 IDAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[N@@H+]1CCC[C@H](C(=O)OCC)C1 ZINC000014183140 556383060 /nfs/dbraw/zinc/38/30/60/556383060.db2.gz WUEJUBXMUMAFEW-ZDUSSCGKSA-N 1 2 439.534 1.806 50 0 IDAALO O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000014677938 556431874 /nfs/dbraw/zinc/43/18/74/556431874.db2.gz LLNKJYKXDXWVEK-UHFFFAOYSA-N 1 2 439.440 1.584 50 0 IDAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@](C)(CC)[NH+]2CCOCC2)ccc1OC ZINC000029243447 556470631 /nfs/dbraw/zinc/47/06/31/556470631.db2.gz ZJNYWFACRWUWDL-OAQYLSRUSA-N 1 2 441.594 1.956 50 0 IDAALO COc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCN(c4cnccn4)C3)CC2)cc1 ZINC000029756696 556481602 /nfs/dbraw/zinc/48/16/02/556481602.db2.gz LAFYCESHAHRLRD-IBGZPJMESA-N 1 2 425.533 1.925 50 0 IDAALO Cc1cccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000013135398 556483347 /nfs/dbraw/zinc/48/33/47/556483347.db2.gz SREWRJAPXZINPO-SFHVURJKSA-N 1 2 448.541 1.512 50 0 IDAALO O=C(NC[C@H]1CCCO1)C1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1 ZINC000029997719 556488930 /nfs/dbraw/zinc/48/89/30/556488930.db2.gz VAJFJCDOLAVVLP-GOSISDBHSA-N 1 2 429.569 1.584 50 0 IDAALO O=C(NC[C@H]1CCCO1)C1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1 ZINC000029997719 556488934 /nfs/dbraw/zinc/48/89/34/556488934.db2.gz VAJFJCDOLAVVLP-GOSISDBHSA-N 1 2 429.569 1.584 50 0 IDAALO O=C(C[N@H+]1CCc2ccc(O)cc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000072291833 556488944 /nfs/dbraw/zinc/48/89/44/556488944.db2.gz CYJDBZZMJIDIPJ-UHFFFAOYSA-N 1 2 431.514 1.410 50 0 IDAALO O=C(C[N@@H+]1CCc2ccc(O)cc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000072291833 556488945 /nfs/dbraw/zinc/48/89/45/556488945.db2.gz CYJDBZZMJIDIPJ-UHFFFAOYSA-N 1 2 431.514 1.410 50 0 IDAALO Cn1ncc2c1nc[nH+]c2N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000030762339 556505477 /nfs/dbraw/zinc/50/54/77/556505477.db2.gz QVMVUEGBHPHPBH-UHFFFAOYSA-N 1 2 443.352 1.698 50 0 IDAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032898871 556517259 /nfs/dbraw/zinc/51/72/59/556517259.db2.gz WULAQUXIYRNKJB-UHFFFAOYSA-N 1 2 436.472 1.446 50 0 IDAALO CS(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000013566662 556519773 /nfs/dbraw/zinc/51/97/73/556519773.db2.gz APXXAKXSABZEEB-UHFFFAOYSA-N 1 2 443.875 1.573 50 0 IDAALO COc1ccccc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000013566832 556520332 /nfs/dbraw/zinc/52/03/32/556520332.db2.gz XTDWEFHOHLCHLK-UHFFFAOYSA-N 1 2 447.557 1.647 50 0 IDAALO COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)CC(=O)N(C)C)cc2)[NH+](C)C)c1 ZINC000072297088 556522483 /nfs/dbraw/zinc/52/24/83/556522483.db2.gz RKKJEOZYYUDDKO-FQEVSTJZSA-N 1 2 447.557 1.590 50 0 IDAALO COCCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1 ZINC000032903751 556540192 /nfs/dbraw/zinc/54/01/92/556540192.db2.gz AIHLUCKUPCCLER-HXUWFJFHSA-N 1 2 447.557 1.242 50 0 IDAALO COCCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1 ZINC000032903751 556540196 /nfs/dbraw/zinc/54/01/96/556540196.db2.gz AIHLUCKUPCCLER-HXUWFJFHSA-N 1 2 447.557 1.242 50 0 IDAALO O=C(C[N@@H+]1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)N1CCN(c2ncccn2)CC1 ZINC000032909370 556573040 /nfs/dbraw/zinc/57/30/40/556573040.db2.gz ITIIYWBGCKLKIR-NRFANRHFSA-N 1 2 434.544 1.175 50 0 IDAALO O=C(C[N@H+]1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)N1CCN(c2ncccn2)CC1 ZINC000032909370 556573043 /nfs/dbraw/zinc/57/30/43/556573043.db2.gz ITIIYWBGCKLKIR-NRFANRHFSA-N 1 2 434.544 1.175 50 0 IDAALO COC(=O)[C@@H](CCSC)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000016030073 556576780 /nfs/dbraw/zinc/57/67/80/556576780.db2.gz PLROOIZZXLNFSK-SJORKVTESA-N 1 2 434.518 1.658 50 0 IDAALO COC(=O)[C@@H](CCSC)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000016030073 556576783 /nfs/dbraw/zinc/57/67/83/556576783.db2.gz PLROOIZZXLNFSK-SJORKVTESA-N 1 2 434.518 1.658 50 0 IDAALO CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)[NH+]1CCOCC1 ZINC000032971750 556589579 /nfs/dbraw/zinc/58/95/79/556589579.db2.gz LDIKMGDSPHYBAF-UHFFFAOYSA-N 1 2 448.383 1.345 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)cc1OC ZINC000038530845 556613426 /nfs/dbraw/zinc/61/34/26/556613426.db2.gz WBSRFPHXDWBBMA-UHFFFAOYSA-N 1 2 433.534 1.605 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)cc1OC ZINC000038530845 556613427 /nfs/dbraw/zinc/61/34/27/556613427.db2.gz WBSRFPHXDWBBMA-UHFFFAOYSA-N 1 2 433.534 1.605 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)c(OC)c1 ZINC000038530885 556613516 /nfs/dbraw/zinc/61/35/16/556613516.db2.gz LPPZOQHIAVTIAR-UHFFFAOYSA-N 1 2 433.534 1.605 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)c(OC)c1 ZINC000038530885 556613518 /nfs/dbraw/zinc/61/35/18/556613518.db2.gz LPPZOQHIAVTIAR-UHFFFAOYSA-N 1 2 433.534 1.605 50 0 IDAALO CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1Cl)C(=O)NCC[NH+]1CCOCC1 ZINC000032927492 556656354 /nfs/dbraw/zinc/65/63/54/556656354.db2.gz WVWUOKQMPZTTTC-YJBOKZPZSA-N 1 2 431.986 1.790 50 0 IDAALO COc1ccc(CCN2C(=O)N[C@H](CC(=O)N3CCN(c4cccc[nH+]4)CC3)C2=O)cc1 ZINC000206248942 556749157 /nfs/dbraw/zinc/74/91/57/556749157.db2.gz AFVYKSYSZAANJG-LJQANCHMSA-N 1 2 437.500 1.292 50 0 IDAALO Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996625 556838928 /nfs/dbraw/zinc/83/89/28/556838928.db2.gz GHLPEXWPYPBKKK-UHFFFAOYSA-N 1 2 436.578 1.612 50 0 IDAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996739 556839225 /nfs/dbraw/zinc/83/92/25/556839225.db2.gz NFWIBWOZAURMTI-UHFFFAOYSA-N 1 2 434.518 1.263 50 0 IDAALO O=C(c1ccccc1)C1CCN(C(=O)[C@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000019835991 556928091 /nfs/dbraw/zinc/92/80/91/556928091.db2.gz IOZRPEZZMMNFKK-NRFANRHFSA-N 1 2 427.545 1.679 50 0 IDAALO Cc1cccc(Cn2c(SCC[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000019973826 556956402 /nfs/dbraw/zinc/95/64/02/556956402.db2.gz XETCHCFNSHJOOK-UHFFFAOYSA-N 1 2 429.546 1.215 50 0 IDAALO COc1ccccc1[C@@H]1NC2=NCN(CC[NH+]3CCOCC3)CN2c2nc3ccccc3n21 ZINC000020101474 556980386 /nfs/dbraw/zinc/98/03/86/556980386.db2.gz IUDVUVBXSPSKLJ-JOCHJYFZSA-N 1 2 447.543 1.920 50 0 IDAALO COCCN1CC[C@@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)C1=O ZINC000097087207 556983314 /nfs/dbraw/zinc/98/33/14/556983314.db2.gz AFRAMVCAOQUHJC-QGZVFWFLSA-N 1 2 445.969 1.292 50 0 IDAALO COCCN1CC[C@@H]([N@H+]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)C1=O ZINC000097087207 556983316 /nfs/dbraw/zinc/98/33/16/556983316.db2.gz AFRAMVCAOQUHJC-QGZVFWFLSA-N 1 2 445.969 1.292 50 0 IDAALO Cc1oc(-c2n[nH]cc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000097137890 556991752 /nfs/dbraw/zinc/99/17/52/556991752.db2.gz LFJUFIQYCPORMY-UHFFFAOYSA-N 1 2 444.517 1.586 50 0 IDAALO NC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153835 557028706 /nfs/dbraw/zinc/02/87/06/557028706.db2.gz CTRNBISLWVHHKJ-UHFFFAOYSA-N 1 2 426.498 1.493 50 0 IDAALO NC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153835 557028709 /nfs/dbraw/zinc/02/87/09/557028709.db2.gz CTRNBISLWVHHKJ-UHFFFAOYSA-N 1 2 426.498 1.493 50 0 IDAALO O=C(NCc1ccncc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190332 557035625 /nfs/dbraw/zinc/03/56/25/557035625.db2.gz VGOVZNMRHFHUDQ-QHCPKHFHSA-N 1 2 444.539 1.773 50 0 IDAALO COC(=O)CCC(=O)N1CCC[C@@H](c2nc(SCC[NH+]3CCOCC3)ncc2C)C1 ZINC000023129188 557066324 /nfs/dbraw/zinc/06/63/24/557066324.db2.gz BYUNITNJZXWHOE-QGZVFWFLSA-N 1 2 436.578 1.869 50 0 IDAALO Cc1nnsc1C(=O)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023358309 557086973 /nfs/dbraw/zinc/08/69/73/557086973.db2.gz DSKVKPSQUATDRU-KRWDZBQOSA-N 1 2 429.546 1.998 50 0 IDAALO Cc1nnsc1C(=O)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023358309 557086975 /nfs/dbraw/zinc/08/69/75/557086975.db2.gz DSKVKPSQUATDRU-KRWDZBQOSA-N 1 2 429.546 1.998 50 0 IDAALO Cc1cccc(N2C[C@H](C(=O)N3CCN(c4[nH+]cnc5c4cnn5C)CC3)CC2=O)c1C ZINC000023461689 557093234 /nfs/dbraw/zinc/09/32/34/557093234.db2.gz FQRXJHNATBWNPC-QGZVFWFLSA-N 1 2 433.516 1.682 50 0 IDAALO CN(C)S(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023486762 557094888 /nfs/dbraw/zinc/09/48/88/557094888.db2.gz SIJUTTNDYVYBBP-UHFFFAOYSA-N 1 2 431.514 1.624 50 0 IDAALO Cn1c(SCC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)nnc1-c1cccnc1 ZINC000023632844 557101458 /nfs/dbraw/zinc/10/14/58/557101458.db2.gz QLEDCZDLXGRYMS-LJQANCHMSA-N 1 2 438.557 1.986 50 0 IDAALO Cn1c(SCC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)nnc1-c1cccnc1 ZINC000023632844 557101464 /nfs/dbraw/zinc/10/14/64/557101464.db2.gz QLEDCZDLXGRYMS-LJQANCHMSA-N 1 2 438.557 1.986 50 0 IDAALO CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000023674158 557105377 /nfs/dbraw/zinc/10/53/77/557105377.db2.gz FJPLGJDUBRILPR-QUCCMNQESA-N 1 2 425.595 1.200 50 0 IDAALO CC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COC[C@@H]3CCCO3)CC2)cc1 ZINC000023674748 557105636 /nfs/dbraw/zinc/10/56/36/557105636.db2.gz CHCPIIQVBBNTRQ-UXHICEINSA-N 1 2 440.606 1.847 50 0 IDAALO Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000023805280 557117058 /nfs/dbraw/zinc/11/70/58/557117058.db2.gz TYNIQAMBSVHNCV-ROUUACIJSA-N 1 2 436.603 1.785 50 0 IDAALO Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000023805280 557117060 /nfs/dbraw/zinc/11/70/60/557117060.db2.gz TYNIQAMBSVHNCV-ROUUACIJSA-N 1 2 436.603 1.785 50 0 IDAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccn2)C1 ZINC000049693954 557117610 /nfs/dbraw/zinc/11/76/10/557117610.db2.gz CQQMHLQHNCREAV-ONOODXEBSA-N 1 2 433.534 1.627 50 0 IDAALO O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000023817759 557118115 /nfs/dbraw/zinc/11/81/15/557118115.db2.gz YXYUZSIJGSAAMR-IBGZPJMESA-N 1 2 433.530 1.695 50 0 IDAALO CN(C)C(=O)[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1ccccc1 ZINC000017934840 557129360 /nfs/dbraw/zinc/12/93/60/557129360.db2.gz GTQOPSOKCCWJTD-IBGZPJMESA-N 1 2 434.587 1.939 50 0 IDAALO Cc1[nH+]c2ccccc2n1CCNC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000024705360 557159440 /nfs/dbraw/zinc/15/94/40/557159440.db2.gz KLAYRHZDZCOXHW-UHFFFAOYSA-N 1 2 443.529 1.141 50 0 IDAALO O=C(CCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000031810013 557294107 /nfs/dbraw/zinc/29/41/07/557294107.db2.gz RFIYDWSOTCBYNJ-KRWDZBQOSA-N 1 2 439.491 1.429 50 0 IDAALO Cc1ccc(NC(=O)c2nnc(CSCC(=O)NCC[NH+]3CCOCC3)s2)cc1 ZINC000032987088 557321660 /nfs/dbraw/zinc/32/16/60/557321660.db2.gz CWTINFNUWKIGKB-UHFFFAOYSA-N 1 2 435.575 1.780 50 0 IDAALO O=C(CCNS(=O)(=O)c1cccs1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023818439 557375857 /nfs/dbraw/zinc/37/58/57/557375857.db2.gz LEGQNKIVDAKPBI-UHFFFAOYSA-N 1 2 437.543 1.490 50 0 IDAALO CC[C@@]1([NH+]2CCN(C(=O)c3cc(-c4cccs4)n[nH]3)CC2)CCN(S(C)(=O)=O)C1 ZINC000102912562 557412380 /nfs/dbraw/zinc/41/23/80/557412380.db2.gz CBEPXIRTIFKAQL-LJQANCHMSA-N 1 2 437.591 1.710 50 0 IDAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)N(C)c3ccccn3)cc2)CC1 ZINC000408521353 557413505 /nfs/dbraw/zinc/41/35/05/557413505.db2.gz QHSUKZMAAFQMBZ-GOSISDBHSA-N 1 2 432.546 1.435 50 0 IDAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)N(C)c3ccccn3)cc2)CC1 ZINC000408521354 557413610 /nfs/dbraw/zinc/41/36/10/557413610.db2.gz QHSUKZMAAFQMBZ-SFHVURJKSA-N 1 2 432.546 1.435 50 0 IDAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccnc(C)n3)c2)CC1 ZINC000408525293 557414207 /nfs/dbraw/zinc/41/42/07/557414207.db2.gz UOZDQHYSLSHRQG-KRWDZBQOSA-N 1 2 433.534 1.115 50 0 IDAALO CCOC(=O)C1CC[NH+](CC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)CC1 ZINC000004964279 557417637 /nfs/dbraw/zinc/41/76/37/557417637.db2.gz CSNFAPSNAPTMSB-UHFFFAOYSA-N 1 2 425.551 1.931 50 0 IDAALO CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CC[NH+](C)CC1 ZINC000019852335 557509337 /nfs/dbraw/zinc/50/93/37/557509337.db2.gz VFFXRXLAQLINOW-UHFFFAOYSA-N 1 2 446.577 1.145 50 0 IDAALO CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229891744 557833586 /nfs/dbraw/zinc/83/35/86/557833586.db2.gz OUTMWUYZKMKNAI-GBXCKJPGSA-N 1 2 448.479 1.357 50 0 IDAALO CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229891744 557833590 /nfs/dbraw/zinc/83/35/90/557833590.db2.gz OUTMWUYZKMKNAI-GBXCKJPGSA-N 1 2 448.479 1.357 50 0 IDAALO CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229891739 557833628 /nfs/dbraw/zinc/83/36/28/557833628.db2.gz OUTMWUYZKMKNAI-RDPSFJRHSA-N 1 2 448.479 1.357 50 0 IDAALO CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229891739 557833630 /nfs/dbraw/zinc/83/36/30/557833630.db2.gz OUTMWUYZKMKNAI-RDPSFJRHSA-N 1 2 448.479 1.357 50 0 IDAALO CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000003450752 562936005 /nfs/dbraw/zinc/93/60/05/562936005.db2.gz XIXZXMKOGWYLEH-UHFFFAOYSA-N 1 2 437.591 1.222 50 0 IDAALO Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCC(C)(C)[NH+]2CCOCC2)cc1 ZINC000012976408 562983715 /nfs/dbraw/zinc/98/37/15/562983715.db2.gz XFEPRCWRWOJSDT-IBGZPJMESA-N 1 2 425.595 1.915 50 0 IDAALO CCCn1c2nc(-c3ccc(OC(F)F)cc3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000025436998 563027514 /nfs/dbraw/zinc/02/75/14/563027514.db2.gz LTJMUISIAVHNBX-UHFFFAOYSA-N 1 2 449.458 1.897 50 0 IDAALO O=C(NCc1cccnc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056896072 563142688 /nfs/dbraw/zinc/14/26/88/563142688.db2.gz DBJCSQLRGXTEIN-QHCPKHFHSA-N 1 2 444.539 1.773 50 0 IDAALO NS(=O)(=O)c1ccc(CCNC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000057352194 563143110 /nfs/dbraw/zinc/14/31/10/563143110.db2.gz QVKLYTDLLJLZSH-UHFFFAOYSA-N 1 2 436.965 1.468 50 0 IDAALO O=C(c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012030424 568625100 /nfs/dbraw/zinc/62/51/00/568625100.db2.gz KJFIEUZESLVFGP-SFHVURJKSA-N 1 2 449.554 1.005 50 0 IDAALO O=C(NCC[NH+]1CCN(C(=O)NCc2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 ZINC000044227490 568750159 /nfs/dbraw/zinc/75/01/59/568750159.db2.gz DNJXIARWUFZDHT-UHFFFAOYSA-N 1 2 428.464 1.812 50 0 IDAALO Cn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)ccc21 ZINC000015784225 568826742 /nfs/dbraw/zinc/82/67/42/568826742.db2.gz QYRDNLVWLOTTMX-UHFFFAOYSA-N 1 2 434.562 1.027 50 0 IDAALO O=C(CSc1nnc(N2CCOCC2)n1C1CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000026423699 568877415 /nfs/dbraw/zinc/87/74/15/568877415.db2.gz VZZCXFSYGPVPBS-UHFFFAOYSA-N 1 2 442.589 1.886 50 0 IDAALO CC(C)S(=O)(=O)c1ccc(CC(=O)NC2CC[NH+]([C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000575609241 568878805 /nfs/dbraw/zinc/87/88/05/568878805.db2.gz RXMHDXWSZWAEDG-SFHVURJKSA-N 1 2 442.603 1.179 50 0 IDAALO COC(=O)[C@@H]1C[C@H](O)[C@@H]([NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1 ZINC000229381731 568886611 /nfs/dbraw/zinc/88/66/11/568886611.db2.gz ANSXJSKGSIRSQD-RCBQFDQVSA-N 1 2 447.351 1.068 50 0 IDAALO O=C(COc1ccc(-n2cccn2)nn1)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000090607744 568890149 /nfs/dbraw/zinc/89/01/49/568890149.db2.gz HQQRWPUBWHVMRB-UHFFFAOYSA-N 1 2 449.519 1.170 50 0 IDAALO O=C(COc1ccc(-n2cccn2)nn1)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000090607744 568890150 /nfs/dbraw/zinc/89/01/50/568890150.db2.gz HQQRWPUBWHVMRB-UHFFFAOYSA-N 1 2 449.519 1.170 50 0 IDAALO COCC[N@@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C ZINC000036206912 568972688 /nfs/dbraw/zinc/97/26/88/568972688.db2.gz HARYJNJEEIBFCC-AWEZNQCLSA-N 1 2 441.550 1.562 50 0 IDAALO COCC[N@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C ZINC000036206912 568972689 /nfs/dbraw/zinc/97/26/89/568972689.db2.gz HARYJNJEEIBFCC-AWEZNQCLSA-N 1 2 441.550 1.562 50 0 IDAALO CC(=O)N1CCN(C(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccccc3F)CC2)CC1 ZINC000036250373 568983798 /nfs/dbraw/zinc/98/37/98/568983798.db2.gz FWJQISXMNQQVPP-QFIPXVFZSA-N 1 2 444.551 1.833 50 0 IDAALO O=C(Cc1ccc(S(=O)(=O)N2CC[NH+](C3CCCCC3)CC2)s1)N1CCOCC1 ZINC000064919860 568985414 /nfs/dbraw/zinc/98/54/14/568985414.db2.gz MGJUDQDSJLGURC-UHFFFAOYSA-N 1 2 441.619 1.788 50 0 IDAALO C[C@@H](NC(=O)NCc1ccccc1C[NH+]1CCOCC1)c1ccc(S(N)(=O)=O)cc1 ZINC000036398092 569101104 /nfs/dbraw/zinc/10/11/04/569101104.db2.gz COKHTYQNUPHFRN-MRXNPFEDSA-N 1 2 432.546 1.727 50 0 IDAALO O=C(C1CC1)N1CCc2sc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2C1 ZINC000065196230 569115677 /nfs/dbraw/zinc/11/56/77/569115677.db2.gz BTMNGRUDMHKJNQ-UHFFFAOYSA-N 1 2 432.571 1.949 50 0 IDAALO O=C(C1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1)N1CCN(c2ccccc2)CC1 ZINC000065236972 569119557 /nfs/dbraw/zinc/11/95/57/569119557.db2.gz XWHBBPZHRUKVBI-UHFFFAOYSA-N 1 2 436.560 1.878 50 0 IDAALO O=C(C1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1)N1CCN(c2ccccc2)CC1 ZINC000065236972 569119559 /nfs/dbraw/zinc/11/95/59/569119559.db2.gz XWHBBPZHRUKVBI-UHFFFAOYSA-N 1 2 436.560 1.878 50 0 IDAALO CCOC(=O)C1CCN(C(=O)c2cn(-c3cc(N4CCSCC4)[nH+]cn3)cn2)CC1 ZINC000065240008 569120709 /nfs/dbraw/zinc/12/07/09/569120709.db2.gz RBQWKILGJWVKDD-UHFFFAOYSA-N 1 2 430.534 1.631 50 0 IDAALO CCN1CC[NH+](Cc2ccc(NS(=O)(=O)c3cc4n(c3)CCCN(C)C4=O)cc2)CC1 ZINC000065258750 569124595 /nfs/dbraw/zinc/12/45/95/569124595.db2.gz WTJKIOUXUVEEEU-UHFFFAOYSA-N 1 2 445.589 1.902 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)n(Cc1cccc(F)c1)c(=O)c1ccnn12 ZINC000065270895 569127572 /nfs/dbraw/zinc/12/75/72/569127572.db2.gz XNOMASOZTLDRNV-UHFFFAOYSA-N 1 2 449.486 1.899 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)NCCCc3c[nH]nc3C)c2)CC1 ZINC000065566907 569139244 /nfs/dbraw/zinc/13/92/44/569139244.db2.gz OSGSDTZRKYUWSJ-UHFFFAOYSA-N 1 2 434.566 1.799 50 0 IDAALO Cc1ccc(C(=O)Cn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000016839432 569163035 /nfs/dbraw/zinc/16/30/35/569163035.db2.gz KWZMKABLGNQIDM-UHFFFAOYSA-N 1 2 440.504 1.161 50 0 IDAALO Cc1csc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)n1 ZINC000017144033 569174631 /nfs/dbraw/zinc/17/46/31/569174631.db2.gz JQQLKRIRTXFGGU-UHFFFAOYSA-N 1 2 435.575 1.560 50 0 IDAALO CCOC(=O)[C@@H]1CCc2sc(NC(=O)C3CN(c4cc(-n5cc[nH+]c5)ncn4)C3)nc21 ZINC000390828209 569353946 /nfs/dbraw/zinc/35/39/46/569353946.db2.gz PLVQJNIUFBUTLO-CYBMUJFWSA-N 1 2 439.501 1.787 50 0 IDAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)CC2 ZINC000095427689 569366118 /nfs/dbraw/zinc/36/61/18/569366118.db2.gz NGTFZHBBEZPRSK-MRXNPFEDSA-N 1 2 434.518 1.257 50 0 IDAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)CC2 ZINC000095427689 569366120 /nfs/dbraw/zinc/36/61/20/569366120.db2.gz NGTFZHBBEZPRSK-MRXNPFEDSA-N 1 2 434.518 1.257 50 0 IDAALO CN(Cc1nnnn1-c1ccc(S(C)(=O)=O)cc1)C1CCN(c2cccc[nH+]2)CC1 ZINC000095962949 569377251 /nfs/dbraw/zinc/37/72/51/569377251.db2.gz SQLAUBAPACYGQV-UHFFFAOYSA-N 1 2 427.534 1.562 50 0 IDAALO COc1cn(CC(=O)NC(C)C)c(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc1=O ZINC000096114401 569382833 /nfs/dbraw/zinc/38/28/33/569382833.db2.gz MLTSJGOOVDOIGH-UHFFFAOYSA-N 1 2 429.517 1.957 50 0 biogenic IDAALO COc1cn(CC(=O)NC(C)C)c(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc1=O ZINC000096114401 569382835 /nfs/dbraw/zinc/38/28/35/569382835.db2.gz MLTSJGOOVDOIGH-UHFFFAOYSA-N 1 2 429.517 1.957 50 0 biogenic IDAALO O=C1C(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1cccs1 ZINC000096305046 569392189 /nfs/dbraw/zinc/39/21/89/569392189.db2.gz YJVCODNUSVEXRB-UHFFFAOYSA-N 1 2 442.497 1.543 50 0 IDAALO CC(C)NC(=O)C[NH+]1CCN(CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)CC1 ZINC000096865448 569402521 /nfs/dbraw/zinc/40/25/21/569402521.db2.gz RKZUPAPAGKBMBS-DEOSSOPVSA-N 1 2 443.592 1.851 50 0 IDAALO CN(C)S(=O)(=O)c1ccc(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000056997463 569428785 /nfs/dbraw/zinc/42/87/85/569428785.db2.gz NBPZXQWFLZHEGX-UHFFFAOYSA-N 1 2 434.537 1.628 50 0 IDAALO Cc1cc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)CC2)nc(C(C)C)[nH+]1 ZINC000031493808 569456550 /nfs/dbraw/zinc/45/65/50/569456550.db2.gz XIIXWHPHTMIFJE-UHFFFAOYSA-N 1 2 437.591 1.939 50 0 IDAALO C[C@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)Cn2cnc3ccccc32)C[C@H](C)O1 ZINC000038483734 569462753 /nfs/dbraw/zinc/46/27/53/569462753.db2.gz QGPBOHSFNJALKF-HOTGVXAUSA-N 1 2 434.504 1.606 50 0 IDAALO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N1CCOc2ccccc2C1 ZINC000014990567 569481545 /nfs/dbraw/zinc/48/15/45/569481545.db2.gz QMVUMEAMSBINHH-UHFFFAOYSA-N 1 2 446.511 1.998 50 0 IDAALO C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NC[C@@H](c1cccs1)[NH+]1CCOCC1)C2=O ZINC000068783151 569482020 /nfs/dbraw/zinc/48/20/20/569482020.db2.gz OMBTXRBPJZOEOW-XFQAVAEZSA-N 1 2 434.562 1.738 50 0 IDAALO O=C(NCCn1cc[nH+]c1)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 ZINC000040051390 569484406 /nfs/dbraw/zinc/48/44/06/569484406.db2.gz HDQPCGHRJUGTAQ-UHFFFAOYSA-N 1 2 446.451 1.999 50 0 IDAALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000040160700 569495111 /nfs/dbraw/zinc/49/51/11/569495111.db2.gz FDZHVDDZXSXXFT-SFHVURJKSA-N 1 2 448.541 1.594 50 0 IDAALO CN(Cc1ccco1)C(=O)C[NH+](CC(=O)N(C)Cc1ccco1)[C@H]1CCc2ncnn2C1 ZINC000069879501 569522663 /nfs/dbraw/zinc/52/26/63/569522663.db2.gz KDXTUXVQHSPZDT-KRWDZBQOSA-N 1 2 440.504 1.398 50 0 IDAALO Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-n4cc[nH+]c4)nn3)cc2)n1 ZINC000077197091 569586133 /nfs/dbraw/zinc/58/61/33/569586133.db2.gz JGMBNALFROYXSR-UHFFFAOYSA-N 1 2 436.457 1.814 50 0 IDAALO COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5cccc[nH+]5)CC4)ncn3n2)cc1 ZINC000009727361 132327813 /nfs/dbraw/zinc/32/78/13/132327813.db2.gz AGUMOELJBIJFGY-UHFFFAOYSA-N 1 2 445.483 1.310 50 0 IDAALO Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000013693143 132353775 /nfs/dbraw/zinc/35/37/75/132353775.db2.gz FCNOBNNQDQQHPB-QFIPXVFZSA-N 1 2 449.555 1.473 50 0 IDAALO CC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000020600463 519366007 /nfs/dbraw/zinc/36/60/07/519366007.db2.gz ASGWNUGKGRMHBG-OAQYLSRUSA-N 1 2 441.572 1.707 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000020530930 520511634 /nfs/dbraw/zinc/51/16/34/520511634.db2.gz JTGOVKPKNVDZJA-IBGZPJMESA-N 1 2 431.489 1.705 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000020530930 520511648 /nfs/dbraw/zinc/51/16/48/520511648.db2.gz JTGOVKPKNVDZJA-IBGZPJMESA-N 1 2 431.489 1.705 50 0 IDAALO CCOc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](CCO)CC2)cc1OC ZINC000022626949 521231522 /nfs/dbraw/zinc/23/15/22/521231522.db2.gz BLUQLBUVPAPJAA-SFHVURJKSA-N 1 2 447.561 1.911 50 0 IDAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1ccccc1-n1cncn1 ZINC000012315230 521483763 /nfs/dbraw/zinc/48/37/63/521483763.db2.gz BSOWNSRUFPHMHV-NRFANRHFSA-N 1 2 448.527 1.673 50 0 IDAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1ccccc1-n1cncn1 ZINC000012315230 521483768 /nfs/dbraw/zinc/48/37/68/521483768.db2.gz BSOWNSRUFPHMHV-NRFANRHFSA-N 1 2 448.527 1.673 50 0 IDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N(C)C)cc1)[N@H+](C)CC3)OCO2 ZINC000020758556 521890693 /nfs/dbraw/zinc/89/06/93/521890693.db2.gz SFOLWLDSCPEKNI-SFHVURJKSA-N 1 2 436.472 1.679 50 0 biogenic IDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N(C)C)cc1)[N@@H+](C)CC3)OCO2 ZINC000020758556 521890705 /nfs/dbraw/zinc/89/07/05/521890705.db2.gz SFOLWLDSCPEKNI-SFHVURJKSA-N 1 2 436.472 1.679 50 0 biogenic IDAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)cc1OC ZINC000012861717 522191977 /nfs/dbraw/zinc/19/19/77/522191977.db2.gz OFJPMZIFURBELF-QHCPKHFHSA-N 1 2 444.532 1.377 50 0 IDAALO CCc1[nH+]c2ccccc2n1CC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O ZINC000022379085 522502248 /nfs/dbraw/zinc/50/22/48/522502248.db2.gz QMADRDDBNNOLAG-UHFFFAOYSA-N 1 2 441.488 1.123 50 0 IDAALO COc1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1OC ZINC000020609756 523358344 /nfs/dbraw/zinc/35/83/44/523358344.db2.gz JINFHAQXGMKQFX-SFHVURJKSA-N 1 2 425.445 1.994 50 0 biogenic IDAALO COc1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1OC ZINC000020609756 523358360 /nfs/dbraw/zinc/35/83/60/523358360.db2.gz JINFHAQXGMKQFX-SFHVURJKSA-N 1 2 425.445 1.994 50 0 biogenic IDAALO C[NH+]1CCN(C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 ZINC000012882958 523883258 /nfs/dbraw/zinc/88/32/58/523883258.db2.gz KIMXBIACBUIRKG-QGZVFWFLSA-N 1 2 429.546 1.497 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCC2)CC1 ZINC000035398942 523916618 /nfs/dbraw/zinc/91/66/18/523916618.db2.gz IULCRGWOUVYFNV-UHFFFAOYSA-N 1 2 448.589 1.305 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc4c(c3)OCCO4)c2)CC1 ZINC000035351431 523916829 /nfs/dbraw/zinc/91/68/29/523916829.db2.gz FGBOGDKVLKCVQJ-UHFFFAOYSA-N 1 2 445.541 1.366 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1 ZINC000035045869 523917237 /nfs/dbraw/zinc/91/72/37/523917237.db2.gz RDOPJPVRUOBJTA-UHFFFAOYSA-N 1 2 444.557 1.712 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCOc2ccccc2)cc1OC ZINC000012195365 524034247 /nfs/dbraw/zinc/03/42/47/524034247.db2.gz ZXTOJDBULWGONQ-FQEVSTJZSA-N 1 2 441.528 1.932 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCOc2ccccc2)cc1OC ZINC000012195365 524034249 /nfs/dbraw/zinc/03/42/49/524034249.db2.gz ZXTOJDBULWGONQ-FQEVSTJZSA-N 1 2 441.528 1.932 50 0 IDAALO C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022787366 524089931 /nfs/dbraw/zinc/08/99/31/524089931.db2.gz QRCJAQPSJVAUKS-RXVVDRJESA-N 1 2 429.586 1.991 50 0 IDAALO COc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035681038 524345192 /nfs/dbraw/zinc/34/51/92/524345192.db2.gz UUUTXIOPZZDHFQ-UHFFFAOYSA-N 1 2 448.570 1.758 50 0 IDAALO CS(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)CC1 ZINC000035301244 525174863 /nfs/dbraw/zinc/17/48/63/525174863.db2.gz VAJZXJZTYCUXHN-SFHVURJKSA-N 1 2 425.601 1.861 50 0 IDAALO CS(=O)(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)CC1 ZINC000035301244 525174872 /nfs/dbraw/zinc/17/48/72/525174872.db2.gz VAJZXJZTYCUXHN-SFHVURJKSA-N 1 2 425.601 1.861 50 0 IDAALO C[C@]1(CSc2ccccc2C(=O)N2CC[NH+](Cc3ccncc3)CC2)NC(=O)NC1=O ZINC000012563771 525276817 /nfs/dbraw/zinc/27/68/17/525276817.db2.gz HTSUETVGFDMHDB-JOCHJYFZSA-N 1 2 439.541 1.730 50 0 IDAALO Cc1c(C)n(-c2ccc(Cl)cc2)c2ncn(CC(=O)NCC[NH+]3CCOCC3)c(=O)c12 ZINC000020947473 525677725 /nfs/dbraw/zinc/67/77/25/525677725.db2.gz MIPIKQIQYPJUTM-UHFFFAOYSA-N 1 2 443.935 1.906 50 0 IDAALO Cc1cc(C(=O)N2CCN(Cc3cn4ccccc4[nH+]3)CC2)cc(S(N)(=O)=O)c1C ZINC000012603611 526253692 /nfs/dbraw/zinc/25/36/92/526253692.db2.gz UELNQIMGWNCLSV-UHFFFAOYSA-N 1 2 427.530 1.557 50 0 IDAALO O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000012553918 526306825 /nfs/dbraw/zinc/30/68/25/526306825.db2.gz PWKUORFTFPRYLU-UHFFFAOYSA-N 1 2 428.558 1.827 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000020557045 526317296 /nfs/dbraw/zinc/31/72/96/526317296.db2.gz SQOUHPKHFSLCTF-UHFFFAOYSA-N 1 2 427.553 1.218 50 0 IDAALO Cc1nnc(NC(=O)C[NH+]2CCC3(CC2)NC(=O)N(Cc2ccc(C)cc2)C3=O)s1 ZINC000022714452 526362033 /nfs/dbraw/zinc/36/20/33/526362033.db2.gz LVFGOYIGFKLXND-UHFFFAOYSA-N 1 2 428.518 1.680 50 0 IDAALO Cc1nnc(SCCCNC(=O)[C@@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)s1 ZINC000020905942 526383509 /nfs/dbraw/zinc/38/35/09/526383509.db2.gz KNPVMOPJHAWYMB-OAHLLOKOSA-N 1 2 427.596 1.016 50 0 IDAALO O=C(NCCc1cnn(-c2ccccc2)c1)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020913362 526453734 /nfs/dbraw/zinc/45/37/34/526453734.db2.gz GQVJIKFCLKEAOY-HXUWFJFHSA-N 1 2 425.533 1.102 50 0 IDAALO O=C([C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021026436 526471693 /nfs/dbraw/zinc/47/16/93/526471693.db2.gz NLBJQFWVGQKUKF-MRXNPFEDSA-N 1 2 441.561 1.625 50 0 IDAALO O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000020622890 526539519 /nfs/dbraw/zinc/53/95/19/526539519.db2.gz TTWHOQZWEKVHGH-FQEVSTJZSA-N 1 2 442.585 1.869 50 0 IDAALO O=C([C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000040087829 526560555 /nfs/dbraw/zinc/56/05/55/526560555.db2.gz XOUVRXOLIIZPFC-UXHICEINSA-N 1 2 428.533 1.708 50 0 IDAALO O=C(C[NH+]1CCN(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)CC1)N1CCCCCC1 ZINC000022790128 526772788 /nfs/dbraw/zinc/77/27/88/526772788.db2.gz CJDJHHUHEBBAHZ-FQEVSTJZSA-N 1 2 427.549 1.127 50 0 IDAALO O=C(CN1CC[NH+]([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccc(F)cc1 ZINC000022800378 526780826 /nfs/dbraw/zinc/78/08/26/526780826.db2.gz CHNKIYLCTFJPPQ-HSZRJFAPSA-N 1 2 440.519 1.982 50 0 IDAALO Cn1c(=O)c2c(SCC[NH+]3CCOCC3)nc(-c3ccc(Cl)cc3)nc2n(C)c1=O ZINC000020665124 527024540 /nfs/dbraw/zinc/02/45/40/527024540.db2.gz GUWNOWPTSJXWAE-UHFFFAOYSA-N 1 2 447.948 1.772 50 0 IDAALO O=C(CSc1[nH+]cc2ccccn21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000012550530 527068264 /nfs/dbraw/zinc/06/82/64/527068264.db2.gz AJDRSLCMTWBXSU-IBGZPJMESA-N 1 2 438.509 1.937 50 0 IDAALO O=C(CSc1nnnn1-c1ccc(O)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000022094960 527092719 /nfs/dbraw/zinc/09/27/19/527092719.db2.gz PXSDJOJOGSWTJQ-UHFFFAOYSA-N 1 2 440.529 1.683 50 0 IDAALO O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000012436370 527100004 /nfs/dbraw/zinc/10/00/04/527100004.db2.gz RQVHXMHFSYSPIV-OAQYLSRUSA-N 1 2 425.508 1.256 50 0 IDAALO O=S(=O)(N1CCCCC1)N1CC[NH+](C[C@@H](O)COc2ccc3ccccc3c2)CC1 ZINC000012360512 527204159 /nfs/dbraw/zinc/20/41/59/527204159.db2.gz SSAUKRAQNSZZFD-OAQYLSRUSA-N 1 2 433.574 1.928 50 0 IDAALO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000020674092 527556491 /nfs/dbraw/zinc/55/64/91/527556491.db2.gz ILTPMAWMXNGBNW-LBPRGKRZSA-N 1 2 447.293 1.722 50 0 IDAALO OCCOCCNc1nc2nnnn2c2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000020533485 527558545 /nfs/dbraw/zinc/55/85/45/527558545.db2.gz ITCYZHVXXSILPW-UHFFFAOYSA-N 1 2 425.518 1.713 50 0 IDAALO OCCOCCNc1nc2nnnn2c2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000020533485 527558549 /nfs/dbraw/zinc/55/85/49/527558549.db2.gz ITCYZHVXXSILPW-UHFFFAOYSA-N 1 2 425.518 1.713 50 0 IDAALO COc1ccccc1C(=O)N[C@@H](C(=O)NCc1ccc(N2CCOCC2)[nH+]c1)C(C)C ZINC000011153006 536999080 /nfs/dbraw/zinc/99/90/80/536999080.db2.gz RWSQGDGRJPCGPB-OAQYLSRUSA-N 1 2 426.517 1.998 50 0 IDAALO CC(C)OC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000034691702 555804674 /nfs/dbraw/zinc/80/46/74/555804674.db2.gz WGNLNCVDWRFJJB-PMACEKPBSA-N 1 2 434.533 1.754 50 0 IDAALO CC(C)OC[C@@H](O)C[N@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000034691702 555804677 /nfs/dbraw/zinc/80/46/77/555804677.db2.gz WGNLNCVDWRFJJB-PMACEKPBSA-N 1 2 434.533 1.754 50 0 IDAALO COc1cccc(C(=O)N2[C@@H](C(=O)NCC[NH+]3CCOCC3)COC23CCC(C)CC3)c1 ZINC000034921076 555931438 /nfs/dbraw/zinc/93/14/38/555931438.db2.gz KTVFLCMJMWFOBM-RUPGZQMFSA-N 1 2 445.560 1.891 50 0 IDAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccccc2F)cc1 ZINC000013856374 556321033 /nfs/dbraw/zinc/32/10/33/556321033.db2.gz PYUNUBSXUCCOOU-UHFFFAOYSA-N 1 2 435.521 1.778 50 0 IDAALO O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CCN(Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12 ZINC000014741144 556438785 /nfs/dbraw/zinc/43/87/85/556438785.db2.gz QWYYQZVDWUOKCL-PKOBYXMFSA-N 1 2 439.907 1.003 50 0 IDAALO Cn1cc(CN2C[C@H](OCc3ccncc3)C[N@H+](Cc3cccc4c3OCO4)CC2=O)cn1 ZINC000014534563 556441358 /nfs/dbraw/zinc/44/13/58/556441358.db2.gz VSEFKRHBLHWXDM-OAQYLSRUSA-N 1 2 449.511 1.974 50 0 IDAALO Cn1cc(CN2C[C@H](OCc3ccncc3)C[N@@H+](Cc3cccc4c3OCO4)CC2=O)cn1 ZINC000014534563 556441361 /nfs/dbraw/zinc/44/13/61/556441361.db2.gz VSEFKRHBLHWXDM-OAQYLSRUSA-N 1 2 449.511 1.974 50 0 IDAALO CCN(C(=O)C[N@H+](C)Cc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013037939 556443486 /nfs/dbraw/zinc/44/34/86/556443486.db2.gz FNFZJMKZUXRDQS-UHFFFAOYSA-N 1 2 439.491 1.791 50 0 IDAALO CCN(C(=O)C[N@@H+](C)Cc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013037939 556443490 /nfs/dbraw/zinc/44/34/90/556443490.db2.gz FNFZJMKZUXRDQS-UHFFFAOYSA-N 1 2 439.491 1.791 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCn3cc[nH+]c3)C2)cc1OC ZINC000013119442 556471830 /nfs/dbraw/zinc/47/18/30/556471830.db2.gz PLISKBQMWDTXRA-MRXNPFEDSA-N 1 2 436.534 1.508 50 0 IDAALO COC(=O)[C@@H]1CCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O ZINC000014986386 556472686 /nfs/dbraw/zinc/47/26/86/556472686.db2.gz DEXWEYMJOVMSQT-FDDCHVKYSA-N 1 2 438.484 1.134 50 0 IDAALO COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)CC(=O)N(C)C)cc2)[NH+](C)C)c1 ZINC000072297089 556522596 /nfs/dbraw/zinc/52/25/96/556522596.db2.gz RKKJEOZYYUDDKO-HXUWFJFHSA-N 1 2 447.557 1.590 50 0 IDAALO CC(C)(C(N)=O)[NH+]1CCN(C(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000072306484 556560313 /nfs/dbraw/zinc/56/03/13/556560313.db2.gz FCDFDUNWQSNHGR-LAHWMRIESA-N 1 2 430.593 1.602 50 0 IDAALO COC(=O)[C@@H]1C[C@@H](O)[C@H]([NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1 ZINC000072309041 556568784 /nfs/dbraw/zinc/56/87/84/556568784.db2.gz ANSXJSKGSIRSQD-APHBMKBZSA-N 1 2 447.351 1.068 50 0 IDAALO O=C(CSCc1nnc(C(=O)Nc2ccc(F)cc2)s1)NCC[NH+]1CCOCC1 ZINC000032987168 556606984 /nfs/dbraw/zinc/60/69/84/556606984.db2.gz MKMFKABFRGFADH-UHFFFAOYSA-N 1 2 439.538 1.611 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)[nH+]cn3)CC2)cc1 ZINC000038530926 556613389 /nfs/dbraw/zinc/61/33/89/556613389.db2.gz DSHIZGWPBQUIFP-UHFFFAOYSA-N 1 2 444.561 1.936 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc[nH+]3)CC2)cc1 ZINC000038530926 556613391 /nfs/dbraw/zinc/61/33/91/556613391.db2.gz DSHIZGWPBQUIFP-UHFFFAOYSA-N 1 2 444.561 1.936 50 0 IDAALO COC(=O)c1ccc2c(c1)nc(C[N@H+](C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1)[nH]c2=O ZINC000016699139 556629195 /nfs/dbraw/zinc/62/91/95/556629195.db2.gz XHZPDTJJGWGFPU-LBPRGKRZSA-N 1 2 430.486 1.962 50 0 IDAALO COC(=O)c1ccc2c(c1)nc(C[N@@H+](C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1)[nH]c2=O ZINC000016699139 556629199 /nfs/dbraw/zinc/62/91/99/556629199.db2.gz XHZPDTJJGWGFPU-LBPRGKRZSA-N 1 2 430.486 1.962 50 0 IDAALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)N4CCOCC4)CC3)C2=O)cc1 ZINC000018271491 556688751 /nfs/dbraw/zinc/68/87/51/556688751.db2.gz XCBVKILPRWAUEB-IBGZPJMESA-N 1 2 443.500 1.066 50 0 IDAALO COc1ccccc1/C=C/C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)CCc1cnn(C)c1 ZINC000055153028 556736391 /nfs/dbraw/zinc/73/63/91/556736391.db2.gz BDGVHYADAFEPMH-CPSHHHPTSA-N 1 2 425.533 1.334 50 0 IDAALO COc1ccccc1/C=C/C[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)CCc1cnn(C)c1 ZINC000055153028 556736392 /nfs/dbraw/zinc/73/63/92/556736392.db2.gz BDGVHYADAFEPMH-CPSHHHPTSA-N 1 2 425.533 1.334 50 0 IDAALO O=C(NCc1cc[nH+]c(N2CCCC2)c1)C1CCN(c2ccc(-n3cncn3)nn2)CC1 ZINC000096395949 556760806 /nfs/dbraw/zinc/76/08/06/556760806.db2.gz ARDCIOHRRYAZBA-UHFFFAOYSA-N 1 2 433.520 1.585 50 0 IDAALO CS(=O)(=O)Nc1cccc(NC(=O)[C@H]2CCCN(c3ccc(-n4cc[nH+]c4)nn3)C2)c1 ZINC000062022889 556766354 /nfs/dbraw/zinc/76/63/54/556766354.db2.gz AMBFVOCZNBQCQJ-HNNXBMFYSA-N 1 2 441.517 1.889 50 0 IDAALO Cn1c(=O)c(C(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)c(N)n(Cc2ccccc2)c1=O ZINC000019541914 556794449 /nfs/dbraw/zinc/79/44/49/556794449.db2.gz CMRRMHXKSWNCAD-UHFFFAOYSA-N 1 2 436.468 1.221 50 0 IDAALO Cn1c(=O)c(C(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)c(N)n(Cc2ccccc2)c1=O ZINC000019541914 556794453 /nfs/dbraw/zinc/79/44/53/556794453.db2.gz CMRRMHXKSWNCAD-UHFFFAOYSA-N 1 2 436.468 1.221 50 0 IDAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cccc(F)c1 ZINC000019572168 556812324 /nfs/dbraw/zinc/81/23/24/556812324.db2.gz IRWIIHIYQWGGMY-UHFFFAOYSA-N 1 2 449.504 1.665 50 0 IDAALO CN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000019585913 556822903 /nfs/dbraw/zinc/82/29/03/556822903.db2.gz XUZPHEXODYQOLL-UHFFFAOYSA-N 1 2 449.504 1.519 50 0 IDAALO COc1cc([C@@H]2CC(=O)c3cnc(N4CC[NH+](CCO)CC4)nc3C2)cc(OC)c1OC ZINC000019636102 556835008 /nfs/dbraw/zinc/83/50/08/556835008.db2.gz QUEMOTAFFLMBBG-HNNXBMFYSA-N 1 2 442.516 1.529 50 0 IDAALO O=C(c1cn(CC[NH+]2CCOCC2)nn1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000019744953 556891762 /nfs/dbraw/zinc/89/17/62/556891762.db2.gz YYCCCBWTQOUTKS-LJQANCHMSA-N 1 2 427.484 1.993 50 0 IDAALO CCOC(=O)[C@@H]([NH3+])CS[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O ZINC000019814817 556919541 /nfs/dbraw/zinc/91/95/41/556919541.db2.gz NXQCKDNMDMGVKK-RYUDHWBXSA-N 1 2 448.282 1.547 50 0 IDAALO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)NCc1ccccc1 ZINC000019817491 556920133 /nfs/dbraw/zinc/92/01/33/556920133.db2.gz YKJHBWYNMPHPSN-NRFANRHFSA-N 1 2 433.512 1.963 50 0 IDAALO COC(=O)C[C@@H]([NH2+]C1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1)C(=O)OC ZINC000019938983 556952890 /nfs/dbraw/zinc/95/28/90/556952890.db2.gz MTXIOJOJMHGPTC-GOSISDBHSA-N 1 2 441.488 1.392 50 0 IDAALO Cc1ccc(-c2n[nH]c(=O)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](CCO)CC1 ZINC000019999873 556957481 /nfs/dbraw/zinc/95/74/81/556957481.db2.gz SCTGIRJMRGPNOR-UHFFFAOYSA-N 1 2 428.514 1.197 50 0 IDAALO COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)CC1 ZINC000072434128 556972373 /nfs/dbraw/zinc/97/23/73/556972373.db2.gz VLPYOFRJFBYGIN-UHFFFAOYSA-N 1 2 443.953 1.301 50 0 IDAALO COc1ccccc1[C@H]1NC2=NCN(CC[NH+]3CCOCC3)CN2c2nc3ccccc3n21 ZINC000020101478 556980356 /nfs/dbraw/zinc/98/03/56/556980356.db2.gz IUDVUVBXSPSKLJ-QFIPXVFZSA-N 1 2 447.543 1.920 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@@H]3CCN(CCOC)C3=O)CC2)cc1 ZINC000097087984 556983303 /nfs/dbraw/zinc/98/33/03/556983303.db2.gz FKCWAMKKOGCSNB-LJQANCHMSA-N 1 2 425.551 1.029 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CCC[N@H+]([C@@H]3CCN(CCOC)C3=O)CC2)cc1 ZINC000097087984 556983306 /nfs/dbraw/zinc/98/33/06/556983306.db2.gz FKCWAMKKOGCSNB-LJQANCHMSA-N 1 2 425.551 1.029 50 0 IDAALO CCC(=O)N1CC[NH+](CCNc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)CC1 ZINC000020357479 557011353 /nfs/dbraw/zinc/01/13/53/557011353.db2.gz OGEYFTCJABMTGJ-UHFFFAOYSA-N 1 2 441.532 1.450 50 0 biogenic IDAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022931832 557050625 /nfs/dbraw/zinc/05/06/25/557050625.db2.gz SKKLGVGWCIZQQL-IBGZPJMESA-N 1 2 445.608 1.669 50 0 IDAALO Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022931832 557050629 /nfs/dbraw/zinc/05/06/29/557050629.db2.gz SKKLGVGWCIZQQL-IBGZPJMESA-N 1 2 445.608 1.669 50 0 IDAALO C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000023247989 557078032 /nfs/dbraw/zinc/07/80/32/557078032.db2.gz JGCJAUSVWSWPCT-GOSISDBHSA-N 1 2 427.549 1.380 50 0 IDAALO COCC[NH+](CCOC)CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000023329965 557084501 /nfs/dbraw/zinc/08/45/01/557084501.db2.gz RPVNUTBMQOBQCW-UHFFFAOYSA-N 1 2 427.567 1.785 50 0 IDAALO COCCNS(=O)(=O)c1cc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)ccc1OC ZINC000023609557 557101076 /nfs/dbraw/zinc/10/10/76/557101076.db2.gz CRSMXANVTNVSMG-UHFFFAOYSA-N 1 2 440.547 1.317 50 0 IDAALO COCCNS(=O)(=O)c1cc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)ccc1OC ZINC000023609557 557101080 /nfs/dbraw/zinc/10/10/80/557101080.db2.gz CRSMXANVTNVSMG-UHFFFAOYSA-N 1 2 440.547 1.317 50 0 IDAALO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C2)c1C ZINC000085620834 557102539 /nfs/dbraw/zinc/10/25/39/557102539.db2.gz UJJUYMOMWOKKKO-QGZVFWFLSA-N 1 2 434.537 1.109 50 0 IDAALO COc1ccc(CCN2C[C@@H](C(=O)NCC(C)(C)[NH+]3CCOCC3)CC2=O)cc1OC ZINC000023653582 557103026 /nfs/dbraw/zinc/10/30/26/557103026.db2.gz ZGJVDYBGRNKGLU-SFHVURJKSA-N 1 2 433.549 1.322 50 0 IDAALO Cc1[nH]c(C(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C2)c(C)c1C(=O)OC(C)C ZINC000085621517 557103238 /nfs/dbraw/zinc/10/32/38/557103238.db2.gz TZJSNPXLYVOHFN-GOSISDBHSA-N 1 2 448.564 1.497 50 0 IDAALO C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCOCC1)C2=O ZINC000023673900 557105319 /nfs/dbraw/zinc/10/53/19/557105319.db2.gz CVZVQAFIRWGZSI-UZUQRXQVSA-N 1 2 428.533 1.636 50 0 IDAALO C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCOCC1)C2=O ZINC000023673904 557105430 /nfs/dbraw/zinc/10/54/30/557105430.db2.gz CVZVQAFIRWGZSI-GAJHUEQPSA-N 1 2 428.533 1.636 50 0 IDAALO CC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COC[C@@H]3CCCO3)CC2)cc1 ZINC000023674755 557105629 /nfs/dbraw/zinc/10/56/29/557105629.db2.gz CHCPIIQVBBNTRQ-PMACEKPBSA-N 1 2 440.606 1.847 50 0 IDAALO CC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COC[C@H]3CCCO3)CC2)cc1 ZINC000023674762 557105653 /nfs/dbraw/zinc/10/56/53/557105653.db2.gz CHCPIIQVBBNTRQ-VQTJNVASSA-N 1 2 440.606 1.847 50 0 IDAALO O=C(COc1coc(CN2CCOCC2)cc1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000049544003 557110960 /nfs/dbraw/zinc/11/09/60/557110960.db2.gz FIORSMNFQNNKAN-UHFFFAOYSA-N 1 2 427.501 1.195 50 0 IDAALO COc1ccc(C[NH+]2CCN(C(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)CC2)cc1OC ZINC000023740766 557112897 /nfs/dbraw/zinc/11/28/97/557112897.db2.gz NGDSXJRSWRDAJJ-JOCHJYFZSA-N 1 2 430.505 1.069 50 0 IDAALO Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000023805284 557117089 /nfs/dbraw/zinc/11/70/89/557117089.db2.gz TYNIQAMBSVHNCV-ZWKOTPCHSA-N 1 2 436.603 1.785 50 0 IDAALO Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000023805284 557117092 /nfs/dbraw/zinc/11/70/92/557117092.db2.gz TYNIQAMBSVHNCV-ZWKOTPCHSA-N 1 2 436.603 1.785 50 0 IDAALO CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)[N@@H+]1CCCN(CC(=O)N(C)C)CC1 ZINC000024678216 557123180 /nfs/dbraw/zinc/12/31/80/557123180.db2.gz AZIMOXGQKVMVFB-GOSISDBHSA-N 1 2 431.581 1.130 50 0 IDAALO CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)[N@H+]1CCCN(CC(=O)N(C)C)CC1 ZINC000024678216 557123182 /nfs/dbraw/zinc/12/31/82/557123182.db2.gz AZIMOXGQKVMVFB-GOSISDBHSA-N 1 2 431.581 1.130 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 ZINC000024607562 557153713 /nfs/dbraw/zinc/15/37/13/557153713.db2.gz VYLUQLHMNYZZES-UHFFFAOYSA-N 1 2 429.970 1.330 50 0 IDAALO O=C(C[NH+]1CCN([C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1)N1CCCCC1 ZINC000024829145 557169773 /nfs/dbraw/zinc/16/97/73/557169773.db2.gz SGPKARZTWNCMAV-GOSISDBHSA-N 1 2 436.915 1.741 50 0 IDAALO CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000025748766 557224122 /nfs/dbraw/zinc/22/41/22/557224122.db2.gz QKSYEPLBPOQFND-INIZCTEOSA-N 1 2 447.598 1.453 50 0 IDAALO O=C(NCc1ccc(N2CCOCC2)nc1)NC[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000027342630 557260637 /nfs/dbraw/zinc/26/06/37/557260637.db2.gz PZMGDXKLYLJQFL-OAQYLSRUSA-N 1 2 425.533 1.791 50 0 IDAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1CN1CC[NH+](Cc2cc(C)no2)CC1 ZINC000027562947 557265546 /nfs/dbraw/zinc/26/55/46/557265546.db2.gz RJQARROFVLDUMM-UHFFFAOYSA-N 1 2 446.577 1.921 50 0 IDAALO CCOC(=O)[C@H]([NH3+])CS[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O ZINC000100749712 557275797 /nfs/dbraw/zinc/27/57/97/557275797.db2.gz NXQCKDNMDMGVKK-VXGBXAGGSA-N 1 2 448.282 1.547 50 0 IDAALO COc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000102290054 557317733 /nfs/dbraw/zinc/31/77/33/557317733.db2.gz XWTJMWUHTIHIGX-CALCHBBNSA-N 1 2 435.546 1.307 50 0 IDAALO O=C(C[NH+]1CCN([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1)N1CCCCC1 ZINC000102510934 557349803 /nfs/dbraw/zinc/34/98/03/557349803.db2.gz SGPKARZTWNCMAV-SFHVURJKSA-N 1 2 436.915 1.741 50 0 IDAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)c3ccn(C(C)C)n3)c2)CC1 ZINC000408521364 557413526 /nfs/dbraw/zinc/41/35/26/557413526.db2.gz QSQLBWOWZIYUPY-SFHVURJKSA-N 1 2 449.577 1.794 50 0 IDAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3oc(C)nc3C)cc2)CC1 ZINC000408521492 557413670 /nfs/dbraw/zinc/41/36/70/557413670.db2.gz WJFPFTSUSIEXIQ-KRWDZBQOSA-N 1 2 436.534 1.621 50 0 IDAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3c(C)noc3C)c2)CC1 ZINC000408525206 557413876 /nfs/dbraw/zinc/41/38/76/557413876.db2.gz PGBVXTUFWBQHPH-KRWDZBQOSA-N 1 2 436.534 1.621 50 0 IDAALO O=C(c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012029579 557524934 /nfs/dbraw/zinc/52/49/34/557524934.db2.gz VJMBVAWVUCOVDG-SFHVURJKSA-N 1 2 449.554 1.005 50 0 IDAALO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000108977648 557545137 /nfs/dbraw/zinc/54/51/37/557545137.db2.gz UWRSMHYKYWQDQM-AZUAARDMSA-N 1 2 438.553 1.991 50 0 IDAALO O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000108977648 557545141 /nfs/dbraw/zinc/54/51/41/557545141.db2.gz UWRSMHYKYWQDQM-AZUAARDMSA-N 1 2 438.553 1.991 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000009613298 562974218 /nfs/dbraw/zinc/97/42/18/562974218.db2.gz ZPKSHMQEZVEFDM-HNNXBMFYSA-N 1 2 431.518 1.056 50 0 IDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COCC(C)C)CCO1)C(=O)c1ccc(OC)cc1 ZINC000105038731 568624270 /nfs/dbraw/zinc/62/42/70/568624270.db2.gz UXMAYXAEWZCIGS-RBBKRZOGSA-N 1 2 438.565 1.518 50 0 IDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COCC(C)C)CCO1)C(=O)c1ccc(OC)cc1 ZINC000105038731 568624274 /nfs/dbraw/zinc/62/42/74/568624274.db2.gz UXMAYXAEWZCIGS-RBBKRZOGSA-N 1 2 438.565 1.518 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1 ZINC000105039182 568624301 /nfs/dbraw/zinc/62/43/01/568624301.db2.gz XYPJILJVIKGDKZ-VXKWHMMOSA-N 1 2 435.540 1.072 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1 ZINC000105039182 568624304 /nfs/dbraw/zinc/62/43/04/568624304.db2.gz XYPJILJVIKGDKZ-VXKWHMMOSA-N 1 2 435.540 1.072 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1 ZINC000105039182 568624308 /nfs/dbraw/zinc/62/43/08/568624308.db2.gz XYPJILJVIKGDKZ-VXKWHMMOSA-N 1 2 435.540 1.072 50 0 IDAALO COC(=O)c1cn(C2CC[NH+](Cc3nc4ccccc4c(=O)[nH]3)CC2)cc2c(=O)[nH]nc1-2 ZINC000263588810 568761133 /nfs/dbraw/zinc/76/11/33/568761133.db2.gz YPWSGBHZBBQOIS-UHFFFAOYSA-N 1 2 434.456 1.949 50 0 IDAALO COCCNC(=O)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1 ZINC000263617030 568777053 /nfs/dbraw/zinc/77/70/53/568777053.db2.gz LTDVHHZFROIBAQ-FQEVSTJZSA-N 1 2 432.500 1.599 50 0 IDAALO Cc1nc(-c2ccc(S(=O)(=O)NC3CC[NH+]([C@H]4CCS(=O)(=O)C4)CC3)cc2)co1 ZINC000575617769 568881845 /nfs/dbraw/zinc/88/18/45/568881845.db2.gz WSKJSAFJZDCDMC-KRWDZBQOSA-N 1 2 439.559 1.580 50 0 IDAALO COC(=O)Cn1cc[nH+]c1CNC(=O)[C@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1 ZINC000089587471 568938762 /nfs/dbraw/zinc/93/87/62/568938762.db2.gz ZEVSHAVSQJOXLH-ZDUSSCGKSA-N 1 2 449.305 1.796 50 0 IDAALO COCCNC(=O)c1coc(CN(CC[NH+]2CCOCC2)Cc2ccc3c(c2)OCO3)n1 ZINC000036073633 568946451 /nfs/dbraw/zinc/94/64/51/568946451.db2.gz UOSKMULFXOJQIF-UHFFFAOYSA-N 1 2 446.504 1.114 50 0 IDAALO CCOC(=O)c1sc2[nH]c(C[N@H+](CCCOC)C[C@@H](O)COC)nc(=O)c2c1C ZINC000036207261 568973220 /nfs/dbraw/zinc/97/32/20/568973220.db2.gz HILJBBAEYGJPOB-CYBMUJFWSA-N 1 2 427.523 1.316 50 0 IDAALO CCOC(=O)c1sc2[nH]c(C[N@@H+](CCCOC)C[C@@H](O)COC)nc(=O)c2c1C ZINC000036207261 568973222 /nfs/dbraw/zinc/97/32/22/568973222.db2.gz HILJBBAEYGJPOB-CYBMUJFWSA-N 1 2 427.523 1.316 50 0 IDAALO CC(C)OC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000169680450 568991687 /nfs/dbraw/zinc/99/16/87/568991687.db2.gz WGNLNCVDWRFJJB-VQTJNVASSA-N 1 2 434.533 1.754 50 0 IDAALO CC(C)OC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000169680450 568991689 /nfs/dbraw/zinc/99/16/89/568991689.db2.gz WGNLNCVDWRFJJB-VQTJNVASSA-N 1 2 434.533 1.754 50 0 IDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680470 568991710 /nfs/dbraw/zinc/99/17/10/568991710.db2.gz VPCBQLNSNZGVJW-WOJBJXKFSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680470 568991711 /nfs/dbraw/zinc/99/17/11/568991711.db2.gz VPCBQLNSNZGVJW-WOJBJXKFSA-N 1 2 426.529 1.791 50 0 IDAALO COc1ccc(NC(=O)c2cnc(N3CC[NH+](CC(=O)N4CCCC4)CC3)nc2N)cc1 ZINC000065154819 569112330 /nfs/dbraw/zinc/11/23/30/569112330.db2.gz LDNMEZVCISMCPF-UHFFFAOYSA-N 1 2 439.520 1.064 50 0 IDAALO C[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnc(C(=O)N4CC[NH+](C)CC4)c3)nc2)C1 ZINC000065254362 569122623 /nfs/dbraw/zinc/12/26/23/569122623.db2.gz ZNRYHUDHJBEYBG-INIZCTEOSA-N 1 2 432.550 1.076 50 0 IDAALO Cc1c(C)[n+]([O-])c([C@@H](c2ccc(C(C)C)cc2)c2c(O)[nH]c(=O)[nH]c2=O)n1CC[NH+](C)C ZINC000524734681 569127772 /nfs/dbraw/zinc/12/77/72/569127772.db2.gz CCMSMXIOXFFQHW-SFHVURJKSA-N 1 2 441.532 1.537 50 0 IDAALO CC[C@]1([NH+]2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292163 569132381 /nfs/dbraw/zinc/13/23/81/569132381.db2.gz FUXUJMQLGCQQJX-IBGZPJMESA-N 1 2 429.970 1.921 50 0 IDAALO Cc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)CN(C)S(C)(=O)=O)sc2c1 ZINC000036707167 569134717 /nfs/dbraw/zinc/13/47/17/569134717.db2.gz URXORGPMBZRVJF-UHFFFAOYSA-N 1 2 440.591 1.551 50 0 IDAALO O=C(C[NH+]1CCN(c2ncc(Cn3cc(Br)cn3)s2)CC1)NC1CC1 ZINC000170601973 569143143 /nfs/dbraw/zinc/14/31/43/569143143.db2.gz QNPCXZUVTGYGHX-UHFFFAOYSA-N 1 2 425.356 1.551 50 0 IDAALO CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCC3)c1 ZINC000010255131 569153934 /nfs/dbraw/zinc/15/39/34/569153934.db2.gz VYWHBUUMRKYATE-UHFFFAOYSA-N 1 2 441.557 1.549 50 0 IDAALO O=C(CCc1csc(NC(=O)c2ccc[nH]c2=O)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000016851191 569164856 /nfs/dbraw/zinc/16/48/56/569164856.db2.gz OBTBNQBHWUEPIU-UHFFFAOYSA-N 1 2 438.513 1.760 50 0 IDAALO Cn1nc2nc(N3CCN(CC[NH+]4CCOCC4)CC3)nc(-c3ccccc3F)c2c1N ZINC000037358362 569176132 /nfs/dbraw/zinc/17/61/32/569176132.db2.gz DBLHKDOUHZBMSR-UHFFFAOYSA-N 1 2 440.527 1.206 50 0 IDAALO CCN(CC)C(=O)C[NH+]1CCN(c2nnc(-c3cccn3C)n2C[C@@H]2CCOC2)CC1 ZINC000253630167 569284451 /nfs/dbraw/zinc/28/44/51/569284451.db2.gz SZNJUQPAGBTHAG-SFHVURJKSA-N 1 2 429.569 1.311 50 0 IDAALO COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)cc1OC ZINC000013371286 569314981 /nfs/dbraw/zinc/31/49/81/569314981.db2.gz KNOYMAXRKSDFSC-LPHOPBHVSA-N 1 2 425.528 1.433 50 0 IDAALO COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)cc1 ZINC000013371838 569315093 /nfs/dbraw/zinc/31/50/93/569315093.db2.gz HCCSMJVZMRMOLV-OALUTQOASA-N 1 2 427.519 1.872 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[N@@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000079092399 569325210 /nfs/dbraw/zinc/32/52/10/569325210.db2.gz FVGQIQWVILZBNR-INIZCTEOSA-N 1 2 426.539 1.474 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[N@H+](C)C[C@@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000079092399 569325212 /nfs/dbraw/zinc/32/52/12/569325212.db2.gz FVGQIQWVILZBNR-INIZCTEOSA-N 1 2 426.539 1.474 50 0 IDAALO Cc1cccn2cc(-c3ccc(NC(=O)C(=O)N[C@H]4CC(=O)N(C(C)C)C4=O)cc3)[nH+]c12 ZINC000079111277 569326191 /nfs/dbraw/zinc/32/61/91/569326191.db2.gz VPQPPPXVRCITPD-KRWDZBQOSA-N 1 2 433.468 1.900 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283813 569358865 /nfs/dbraw/zinc/35/88/65/569358865.db2.gz ZUWZRYDLOWUPGB-SFHVURJKSA-N 1 2 446.504 1.072 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283813 569358866 /nfs/dbraw/zinc/35/88/66/569358866.db2.gz ZUWZRYDLOWUPGB-SFHVURJKSA-N 1 2 446.504 1.072 50 0 IDAALO Cc1[nH+]c2n(c1CN1CCN(C(=O)Nc3ccnc(C(=O)N(C)C)c3)CC1)CCCC2 ZINC000095942667 569375538 /nfs/dbraw/zinc/37/55/38/569375538.db2.gz RGSQYVMYZSTLSW-UHFFFAOYSA-N 1 2 425.537 1.974 50 0 IDAALO CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)CCC[NH+]1CCOCC1 ZINC000095996978 569378874 /nfs/dbraw/zinc/37/88/74/569378874.db2.gz DJKYQWNLQFHTJC-UHFFFAOYSA-N 1 2 437.484 1.807 50 0 IDAALO COC(=O)Cn1ncc2c1nc[nH+]c2N1CC[C@@H](OC)C[C@H]1CNC(=O)OC(C)(C)C ZINC000096005728 569379352 /nfs/dbraw/zinc/37/93/52/569379352.db2.gz PQJSUUXOHGENHB-UONOGXRCSA-N 1 2 434.497 1.508 50 0 IDAALO O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000096230946 569387507 /nfs/dbraw/zinc/38/75/07/569387507.db2.gz CTFCMPWOAQPAMA-KRWDZBQOSA-N 1 2 427.892 1.894 50 0 IDAALO O=C1[C@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCN1CC1CC1 ZINC000097077346 569402998 /nfs/dbraw/zinc/40/29/98/569402998.db2.gz SCKZITRVGTXFHV-GOSISDBHSA-N 1 2 435.546 1.165 50 0 IDAALO O=C1[C@H]([N@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCN1CC1CC1 ZINC000097077346 569402999 /nfs/dbraw/zinc/40/29/99/569402999.db2.gz SCKZITRVGTXFHV-GOSISDBHSA-N 1 2 435.546 1.165 50 0 IDAALO O=C(COc1coc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1=O)N1CCOCC1 ZINC000056949785 569428308 /nfs/dbraw/zinc/42/83/08/569428308.db2.gz XMJDXYOPOOMHGX-UHFFFAOYSA-N 1 2 447.919 1.853 50 0 IDAALO C[C@@H]1CN(C(=O)COc2coc(C[NH+]3CCN(c4ccccc4)CC3)cc2=O)C[C@@H](C)O1 ZINC000056949937 569428310 /nfs/dbraw/zinc/42/83/10/569428310.db2.gz WBADWPJAUKPTHN-RTBURBONSA-N 1 2 441.528 1.977 50 0 IDAALO COc1ccccc1N1CC[NH+](CCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 ZINC000056997335 569428815 /nfs/dbraw/zinc/42/88/15/569428815.db2.gz CXSSGKUJUSQJDS-UHFFFAOYSA-N 1 2 446.573 1.498 50 0 IDAALO COc1ccc(S(=O)(=O)NCC[NH+]2CCN(c3ccccc3OC)CC2)cc1OC ZINC000056997583 569428847 /nfs/dbraw/zinc/42/88/47/569428847.db2.gz DOSSUUNZFUMUMX-UHFFFAOYSA-N 1 2 435.546 1.813 50 0 IDAALO COc1ccccc1N1CC[NH+](CCNC(=O)C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000056997878 569428969 /nfs/dbraw/zinc/42/89/69/569428969.db2.gz PRYMSSIOQGUNKX-UHFFFAOYSA-N 1 2 426.473 1.301 50 0 IDAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000056997983 569428971 /nfs/dbraw/zinc/42/89/71/569428971.db2.gz BTKODXITKSPCDT-UHFFFAOYSA-N 1 2 428.464 1.474 50 0 IDAALO COc1ccccc1N1CC[NH+](CCNC(=O)C(=O)NCc2ccccc2Cl)CC1 ZINC000056997907 569428982 /nfs/dbraw/zinc/42/89/82/569428982.db2.gz YSXNGJQDWVACHF-UHFFFAOYSA-N 1 2 430.936 1.903 50 0 IDAALO Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@H+](CC(=O)Nc3ccccc3C(N)=O)C2)cc1 ZINC000058325044 569453092 /nfs/dbraw/zinc/45/30/92/569453092.db2.gz XVZAETNESSDUQQ-QGZVFWFLSA-N 1 2 444.557 1.723 50 0 IDAALO Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@@H+](CC(=O)Nc3ccccc3C(N)=O)C2)cc1 ZINC000058325044 569453093 /nfs/dbraw/zinc/45/30/93/569453093.db2.gz XVZAETNESSDUQQ-QGZVFWFLSA-N 1 2 444.557 1.723 50 0 IDAALO O=C(CN1C(=O)COc2ccc(C(=O)N3CCCC3)cc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000015774895 569454956 /nfs/dbraw/zinc/45/49/56/569454956.db2.gz JVTJDXLKDXGQTG-UHFFFAOYSA-N 1 2 449.511 1.392 50 0 IDAALO CS(=O)(=O)c1cccc(C(=O)N[C@@H]2C3CN4CC2(c2ccccc2)C[N@H+](C3)CC4)c1 ZINC000670462312 569461085 /nfs/dbraw/zinc/46/10/85/569461085.db2.gz ALQCKOKNEYQSGZ-JRSYVHTFSA-N 1 2 425.554 1.388 50 0 IDAALO CS(=O)(=O)c1cccc(C(=O)N[C@@H]2C3CN4CC2(c2ccccc2)C[N@@H+](C3)CC4)c1 ZINC000670462312 569461086 /nfs/dbraw/zinc/46/10/86/569461086.db2.gz ALQCKOKNEYQSGZ-JRSYVHTFSA-N 1 2 425.554 1.388 50 0 IDAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)Cn2cnc3ccccc32)C[C@@H](C)O1 ZINC000038483735 569462767 /nfs/dbraw/zinc/46/27/67/569462767.db2.gz QGPBOHSFNJALKF-HZPDHXFCSA-N 1 2 434.504 1.606 50 0 IDAALO CCOC(=O)C1C(CN2CC[NH+](C)CC2)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286744 569467172 /nfs/dbraw/zinc/46/71/72/569467172.db2.gz DJBIVQZUNNYEHG-HXUWFJFHSA-N 1 2 432.521 1.512 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287453 569467290 /nfs/dbraw/zinc/46/72/90/569467290.db2.gz XJOJGAPXEYGXTD-IBGZPJMESA-N 1 2 431.489 1.705 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccccc1OC ZINC000067287453 569467291 /nfs/dbraw/zinc/46/72/91/569467291.db2.gz XJOJGAPXEYGXTD-IBGZPJMESA-N 1 2 431.489 1.705 50 0 IDAALO Nc1cc(N)[nH+]c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 ZINC000008814328 569476667 /nfs/dbraw/zinc/47/66/67/569476667.db2.gz QJZDUNXPBYPEMK-UHFFFAOYSA-N 1 2 437.532 1.629 50 0 IDAALO C[C@@H](Sc1ccccc1Cl)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000040154033 569493658 /nfs/dbraw/zinc/49/36/58/569493658.db2.gz CKZFFLHMZCFFNG-OAHLLOKOSA-N 1 2 447.026 1.457 50 0 IDAALO CCC[N@H+](CC(=O)N(C)C)CC1=NC(=O)N[C@@H](c2ccc(OC)cc2)C1C(=O)OCC ZINC000040157235 569494241 /nfs/dbraw/zinc/49/42/41/569494241.db2.gz QEKBKFMJXMVVTC-FQEVSTJZSA-N 1 2 432.521 1.667 50 0 IDAALO CCC[N@@H+](CC(=O)N(C)C)CC1=NC(=O)N[C@@H](c2ccc(OC)cc2)C1C(=O)OCC ZINC000040157235 569494242 /nfs/dbraw/zinc/49/42/42/569494242.db2.gz QEKBKFMJXMVVTC-FQEVSTJZSA-N 1 2 432.521 1.667 50 0 IDAALO CCC[N@H+](CC(=O)N(C)C)CC1=C(C(=O)OCC)[C@H](c2ccc(OC)cc2)NC(=O)N1 ZINC000040157235 569494243 /nfs/dbraw/zinc/49/42/43/569494243.db2.gz QEKBKFMJXMVVTC-FQEVSTJZSA-N 1 2 432.521 1.667 50 0 IDAALO CCC[N@@H+](CC(=O)N(C)C)CC1=C(C(=O)OCC)[C@H](c2ccc(OC)cc2)NC(=O)N1 ZINC000040157235 569494244 /nfs/dbraw/zinc/49/42/44/569494244.db2.gz QEKBKFMJXMVVTC-FQEVSTJZSA-N 1 2 432.521 1.667 50 0 IDAALO CN(C(=O)C[N@H+](C)Cc1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008982369 569494530 /nfs/dbraw/zinc/49/45/30/569494530.db2.gz GJQUJJSNMNUKJL-UHFFFAOYSA-N 1 2 447.948 1.977 50 0 IDAALO CN(C(=O)C[N@@H+](C)Cc1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008982369 569494531 /nfs/dbraw/zinc/49/45/31/569494531.db2.gz GJQUJJSNMNUKJL-UHFFFAOYSA-N 1 2 447.948 1.977 50 0 IDAALO O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCc1cn2ccccc2[nH+]1 ZINC000040161017 569495115 /nfs/dbraw/zinc/49/51/15/569495115.db2.gz YXSDJPYFKXDOHH-UHFFFAOYSA-N 1 2 430.486 1.480 50 0 IDAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[NH+]1CCC(C(=O)N3CCCCCC3)CC1)C2=O ZINC000008993839 569495477 /nfs/dbraw/zinc/49/54/77/569495477.db2.gz UVEBHKMUODQUAU-UHFFFAOYSA-N 1 2 447.580 1.633 50 0 IDAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[NH+]1CCC(C(=O)Nc3ccccc3)CC1)C2=O ZINC000009818987 569569337 /nfs/dbraw/zinc/56/93/37/569569337.db2.gz QWVHJKDALOUQIB-UHFFFAOYSA-N 1 2 441.532 1.869 50 0 IDAALO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+]([C@@H](C(N)=O)c3ccccc3)CC2)nc1 ZINC000008705423 132291128 /nfs/dbraw/zinc/29/11/28/132291128.db2.gz NTENRVAACWKHJL-HXUWFJFHSA-N 1 2 431.562 1.461 50 0 IDAALO O=C(NCc1ccc(N2CCOCC2)nc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000009809068 132329307 /nfs/dbraw/zinc/32/93/07/132329307.db2.gz KMTQBSWPGALCEA-UHFFFAOYSA-N 1 2 439.516 1.674 50 0 IDAALO COc1cc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCOCC2)cc(OC)c1OC ZINC000011665977 132338435 /nfs/dbraw/zinc/33/84/35/132338435.db2.gz OTCIINCWBFSDAJ-UHFFFAOYSA-N 1 2 442.476 1.119 50 0 IDAALO COc1ccc(C[NH+]2CCN(C(=O)NCc3ccnc(N4CCOCC4)c3)CC2)cc1 ZINC000012985228 132341442 /nfs/dbraw/zinc/34/14/42/132341442.db2.gz SAKBNEUGZIBCFN-UHFFFAOYSA-N 1 2 425.533 1.954 50 0 IDAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)CNC(=O)Cc2cccc3ccccc32)CC1 ZINC000012883313 518727641 /nfs/dbraw/zinc/72/76/41/518727641.db2.gz OWHPEQJQCSJIHS-UHFFFAOYSA-N 1 2 438.572 1.948 50 0 IDAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)CNC(=O)Cc2cccc3ccccc32)CC1 ZINC000012883313 518727647 /nfs/dbraw/zinc/72/76/47/518727647.db2.gz OWHPEQJQCSJIHS-UHFFFAOYSA-N 1 2 438.572 1.948 50 0 IDAALO CCCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC[NH+]1CCOCC1)c(=O)n2C ZINC000022768316 521354234 /nfs/dbraw/zinc/35/42/34/521354234.db2.gz YEUYVJFIGGYDSD-UHFFFAOYSA-N 1 2 443.552 1.140 50 0 IDAALO CCOC(=O)c1cc(-c2ccc(S(=O)(=O)NCC[C@@H](C)[NH+]3CCOCC3)s2)on1 ZINC000020994889 521425138 /nfs/dbraw/zinc/42/51/38/521425138.db2.gz BNJWDXXIYFNXPL-CYBMUJFWSA-N 1 2 443.547 1.969 50 0 IDAALO CCOc1ccccc1-n1c(O)c([C@@H]2[NH2+]CCc3cc(OC)c(OC)cc32)c(=O)[nH]c1=O ZINC000020533319 521444676 /nfs/dbraw/zinc/44/46/76/521444676.db2.gz WMAYRRXFEDSKDT-HXUWFJFHSA-N 1 2 439.468 1.882 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN(C)C(=O)c3ccccc3)cc2)CC1 ZINC000012890877 521690354 /nfs/dbraw/zinc/69/03/54/521690354.db2.gz QISGDHQXEXPJFA-UHFFFAOYSA-N 1 2 444.557 1.724 50 0 IDAALO CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851483 521731559 /nfs/dbraw/zinc/73/15/59/521731559.db2.gz NEWQTUBLFXCYQT-IBGZPJMESA-N 1 2 442.491 1.670 50 0 IDAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@H+](Cc3ccc(O)cc3)C2)nn1 ZINC000012219183 522328729 /nfs/dbraw/zinc/32/87/29/522328729.db2.gz LPOFWOFTSIRAKQ-KNQAVFIVSA-N 1 2 449.511 1.945 50 0 IDAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@@H+](Cc3ccc(O)cc3)C2)nn1 ZINC000012219183 522328738 /nfs/dbraw/zinc/32/87/38/522328738.db2.gz LPOFWOFTSIRAKQ-KNQAVFIVSA-N 1 2 449.511 1.945 50 0 IDAALO COc1ccc(-n2c(O)c([C@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)n(C)c2=O)cc1 ZINC000020757657 523308548 /nfs/dbraw/zinc/30/85/48/523308548.db2.gz LEIRNUNADBUYOW-FQEVSTJZSA-N 1 2 439.468 1.503 50 0 biogenic IDAALO COC(=O)Cc1c(C(=O)OC)sc(NC(=O)C[N@H+](C)Cc2ccco2)c1C(=O)OC ZINC000012767771 523363198 /nfs/dbraw/zinc/36/31/98/523363198.db2.gz WOPIQKQHQKLPGL-UHFFFAOYSA-N 1 2 438.458 1.700 50 0 IDAALO COC(=O)Cc1c(C(=O)OC)sc(NC(=O)C[N@@H+](C)Cc2ccco2)c1C(=O)OC ZINC000012767771 523363202 /nfs/dbraw/zinc/36/32/02/523363202.db2.gz WOPIQKQHQKLPGL-UHFFFAOYSA-N 1 2 438.458 1.700 50 0 IDAALO COCCCn1c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1c(C)cccn1c2=O ZINC000020547895 523498212 /nfs/dbraw/zinc/49/82/12/523498212.db2.gz RSURLKQRRKXCOI-UHFFFAOYSA-N 1 2 427.505 1.056 50 0 IDAALO COc1ccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)cc1S(=O)(=O)N1CCCC1 ZINC000022025128 523689674 /nfs/dbraw/zinc/68/96/74/523689674.db2.gz MXXKCSLKXXZIPJ-UHFFFAOYSA-N 1 2 425.551 1.320 50 0 IDAALO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1nnc2ccccc2c1=O ZINC000020547392 523763931 /nfs/dbraw/zinc/76/39/31/523763931.db2.gz HRWXZOIZRWVOIU-LJQANCHMSA-N 1 2 435.484 1.816 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000035877107 523806720 /nfs/dbraw/zinc/80/67/20/523806720.db2.gz CBFVFKZESBYWGA-BKEDOTJMSA-N 1 2 434.290 1.322 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000035877107 523806725 /nfs/dbraw/zinc/80/67/25/523806725.db2.gz CBFVFKZESBYWGA-BKEDOTJMSA-N 1 2 434.290 1.322 50 0 IDAALO COCCN1C(=O)[C@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000036024488 523807427 /nfs/dbraw/zinc/80/74/27/523807427.db2.gz GQWBLVWVGTXUBS-KRWDZBQOSA-N 1 2 429.970 1.924 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)NCCc3cccs3)nc2)CC1 ZINC000035306313 523914898 /nfs/dbraw/zinc/91/48/98/523914898.db2.gz PSAQUNFBSUTYIU-UHFFFAOYSA-N 1 2 440.616 1.530 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)CC1 ZINC000035393017 523916773 /nfs/dbraw/zinc/91/67/73/523916773.db2.gz BIRFJXWKQXZQLR-UHFFFAOYSA-N 1 2 444.557 1.712 50 0 IDAALO COCCNS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c1 ZINC000021122206 523959577 /nfs/dbraw/zinc/95/95/77/523959577.db2.gz KNJNOXNBOZFYKM-UHFFFAOYSA-N 1 2 448.545 1.081 50 0 IDAALO COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2cn3ccccc3[nH+]2)c1 ZINC000012669558 523959954 /nfs/dbraw/zinc/95/99/54/523959954.db2.gz JBJOPOZDBLMGBG-UHFFFAOYSA-N 1 2 436.921 1.885 50 0 IDAALO Cc1cccc(C)c1NC(=O)CNC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022917250 524278280 /nfs/dbraw/zinc/27/82/80/524278280.db2.gz DYADLSXSUNSVLR-UHFFFAOYSA-N 1 2 438.528 1.905 50 0 IDAALO COc1ccc(N2C[C@@H](C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CC2=O)c(OC)c1 ZINC000012224028 524442801 /nfs/dbraw/zinc/44/28/01/524442801.db2.gz XFUGMJQFFIHMSS-KRWDZBQOSA-N 1 2 440.500 1.605 50 0 IDAALO Cc1cc(C)n2c(nnc2SCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)n1 ZINC000022200868 524563591 /nfs/dbraw/zinc/56/35/91/524563591.db2.gz ISCHHAKUHHWFKE-SFHVURJKSA-N 1 2 426.546 1.850 50 0 IDAALO Cc1cc(C)n2c(nnc2SCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)n1 ZINC000022200868 524563601 /nfs/dbraw/zinc/56/36/01/524563601.db2.gz ISCHHAKUHHWFKE-SFHVURJKSA-N 1 2 426.546 1.850 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)c(C)c1C ZINC000035598100 525039461 /nfs/dbraw/zinc/03/94/61/525039461.db2.gz OXCQOZONUORETE-UHFFFAOYSA-N 1 2 428.518 1.799 50 0 IDAALO CS(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)CC1 ZINC000035301241 525175536 /nfs/dbraw/zinc/17/55/36/525175536.db2.gz VAJZXJZTYCUXHN-GOSISDBHSA-N 1 2 425.601 1.861 50 0 IDAALO CS(=O)(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)CC1 ZINC000035301241 525175540 /nfs/dbraw/zinc/17/55/40/525175540.db2.gz VAJZXJZTYCUXHN-GOSISDBHSA-N 1 2 425.601 1.861 50 0 IDAALO CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(Cc3cn4ccccc4[nH+]3)CC2)cc1 ZINC000012627792 525198398 /nfs/dbraw/zinc/19/83/98/525198398.db2.gz QNNQMGLAXBMZNB-UHFFFAOYSA-N 1 2 441.557 1.384 50 0 IDAALO C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccncc3)CC2)C1=O ZINC000012543350 525828236 /nfs/dbraw/zinc/82/82/36/525828236.db2.gz NFVLNFNUDFAXBN-DEOSSOPVSA-N 1 2 435.528 1.669 50 0 IDAALO Cc1cn2c(nc3c2c(=O)n(CCC[NH+]2CCOCC2)c(=O)n3C)n1-c1ccc(F)cc1 ZINC000022883601 525942742 /nfs/dbraw/zinc/94/27/42/525942742.db2.gz OBGXWIJXFJFSGI-UHFFFAOYSA-N 1 2 440.479 1.308 50 0 IDAALO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020665442 525943878 /nfs/dbraw/zinc/94/38/78/525943878.db2.gz NBZILDKSSXHTRV-RMKNXTFCSA-N 1 2 447.543 1.315 50 0 IDAALO C[C@@H](Oc1ccccc1)C(=O)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163900 525952301 /nfs/dbraw/zinc/95/23/01/525952301.db2.gz BWYBHGFRYFBPCI-GOSISDBHSA-N 1 2 432.546 1.507 50 0 IDAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N1CCCCCC1 ZINC000036758002 525989669 /nfs/dbraw/zinc/98/96/69/525989669.db2.gz YNOIUFYLLUDIMH-INIZCTEOSA-N 1 2 426.608 1.901 50 0 IDAALO Cc1c[nH]c(CN(C)C(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)[nH+]1 ZINC000012303156 526000091 /nfs/dbraw/zinc/00/00/91/526000091.db2.gz ZQAFWXVURRXTPG-UHFFFAOYSA-N 1 2 435.550 1.640 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 ZINC000012678460 526320434 /nfs/dbraw/zinc/32/04/34/526320434.db2.gz AJKGXSHYEAMKOY-UHFFFAOYSA-N 1 2 437.949 1.881 50 0 IDAALO O=C(NCCS(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1)c1ccc(F)cc1F ZINC000012422836 526367378 /nfs/dbraw/zinc/36/73/78/526367378.db2.gz JMZJMOWLOKFCSZ-UHFFFAOYSA-N 1 2 437.512 1.885 50 0 IDAALO O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000020622887 526469029 /nfs/dbraw/zinc/46/90/29/526469029.db2.gz TTWHOQZWEKVHGH-HXUWFJFHSA-N 1 2 442.585 1.869 50 0 IDAALO O=C(CN1CC[NH+]([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccc(F)cc1 ZINC000022800371 526781061 /nfs/dbraw/zinc/78/10/61/526781061.db2.gz CHNKIYLCTFJPPQ-QHCPKHFHSA-N 1 2 440.519 1.982 50 0 IDAALO NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3nccs3)CC2)C1=O ZINC000014539629 526881943 /nfs/dbraw/zinc/88/19/43/526881943.db2.gz KABDLXLOEPWIRU-UHFFFAOYSA-N 1 2 427.530 1.470 50 0 IDAALO O=C(COc1ccc(F)cc1)NCCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012422808 526958281 /nfs/dbraw/zinc/95/82/81/526958281.db2.gz URXFAHTWBFMWEP-UHFFFAOYSA-N 1 2 435.521 1.468 50 0 IDAALO Cn1cc[nH+]c1[C@H](NC(=O)CNC(=O)CNC(=O)c1cccs1)c1ccc(Cl)cc1 ZINC000012507631 527463820 /nfs/dbraw/zinc/46/38/20/527463820.db2.gz ZOBFRTAFUXDKMZ-GOSISDBHSA-N 1 2 445.932 1.887 50 0 IDAALO COCC(=O)N1CCc2[nH+]c(N3CCN(c4ccc(F)cc4)CC3)nc(N(C)C)c2C1 ZINC000034678646 555797540 /nfs/dbraw/zinc/79/75/40/555797540.db2.gz XEOPRCDJXSXPEG-UHFFFAOYSA-N 1 2 428.512 1.539 50 0 IDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1ccccc1F ZINC000034691419 555804159 /nfs/dbraw/zinc/80/41/59/555804159.db2.gz AVQUBXIGBTYFSU-MSOLQXFVSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1ccccc1F ZINC000034691419 555804163 /nfs/dbraw/zinc/80/41/63/555804163.db2.gz AVQUBXIGBTYFSU-MSOLQXFVSA-N 1 2 426.529 1.791 50 0 IDAALO O=C(CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCN(c2cccc[nH+]2)CC1 ZINC000002975388 556153199 /nfs/dbraw/zinc/15/31/99/556153199.db2.gz WSASHBMYUZKXLL-UHFFFAOYSA-N 1 2 439.497 1.922 50 0 IDAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN([C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000097527154 556237106 /nfs/dbraw/zinc/23/71/06/556237106.db2.gz PSJFWERFRDMJIM-SBOQHKNFSA-N 1 2 445.608 1.454 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2cn3c(cccc3C)n2)cc1C ZINC000011934798 556378012 /nfs/dbraw/zinc/37/80/12/556378012.db2.gz CXPHKJNHGIAFQB-FQEVSTJZSA-N 1 2 435.528 1.967 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2cn3c(cccc3C)n2)cc1C ZINC000011934798 556378013 /nfs/dbraw/zinc/37/80/13/556378013.db2.gz CXPHKJNHGIAFQB-FQEVSTJZSA-N 1 2 435.528 1.967 50 0 IDAALO O=C([C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000014242432 556403203 /nfs/dbraw/zinc/40/32/03/556403203.db2.gz PJUJLYQZLBCQBZ-QGZVFWFLSA-N 1 2 425.514 1.344 50 0 IDAALO Cn1ncc2c1nc[nH+]c2N1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1 ZINC000032829284 556416085 /nfs/dbraw/zinc/41/60/85/556416085.db2.gz LUICSUCRDOKYGI-UHFFFAOYSA-N 1 2 426.424 1.983 50 0 IDAALO CSc1ccc(C(=O)N2CCc3c(c(C(=O)NCC[NH+]4CCOCC4)nn3C)C2)cc1 ZINC000014531659 556420670 /nfs/dbraw/zinc/42/06/70/556420670.db2.gz BJGWRKVQHDUUDD-UHFFFAOYSA-N 1 2 443.573 1.403 50 0 IDAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3sccc3S(N)(=O)=O)CC2)cc1 ZINC000032857601 556433821 /nfs/dbraw/zinc/43/38/21/556433821.db2.gz FRPWVKFPTHHFSK-UHFFFAOYSA-N 1 2 425.532 1.241 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)N3CCOCC3)cc(-c3ccccc3)c2)CC1 ZINC000014754775 556444724 /nfs/dbraw/zinc/44/47/24/556444724.db2.gz CWUKROQILCCOBV-UHFFFAOYSA-N 1 2 429.542 1.762 50 0 IDAALO O=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1C1CC1)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000072276884 556457071 /nfs/dbraw/zinc/45/70/71/556457071.db2.gz GVJNBWSBMRKVLI-QFIPXVFZSA-N 1 2 449.511 1.010 50 0 IDAALO O=C(NCCc1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2)[C@@H]1CCCO1 ZINC000014987112 556473039 /nfs/dbraw/zinc/47/30/39/556473039.db2.gz IMFDEGNTTOZYPF-INIZCTEOSA-N 1 2 447.923 1.556 50 0 IDAALO O=C(NCCc1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2)[C@@H]1CCCO1 ZINC000014987112 556473043 /nfs/dbraw/zinc/47/30/43/556473043.db2.gz IMFDEGNTTOZYPF-INIZCTEOSA-N 1 2 447.923 1.556 50 0 IDAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)CN1CCN(Cc2[nH]cc[nH+]2)CC1 ZINC000072284581 556475116 /nfs/dbraw/zinc/47/51/16/556475116.db2.gz JGUQTAHOLXIMSO-UHFFFAOYSA-N 1 2 448.549 1.072 50 0 IDAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccoc1)CC2 ZINC000014997377 556478198 /nfs/dbraw/zinc/47/81/98/556478198.db2.gz ZTYCMIAEBDMJMZ-SFHVURJKSA-N 1 2 443.500 1.676 50 0 IDAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccoc1)CC2 ZINC000014997377 556478202 /nfs/dbraw/zinc/47/82/02/556478202.db2.gz ZTYCMIAEBDMJMZ-SFHVURJKSA-N 1 2 443.500 1.676 50 0 IDAALO COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2O)CC1 ZINC000015378485 556523656 /nfs/dbraw/zinc/52/36/56/556523656.db2.gz QFENWEPJEWEKJN-FQEVSTJZSA-N 1 2 436.512 1.896 50 0 IDAALO COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2OC)cc1 ZINC000015637971 556539623 /nfs/dbraw/zinc/53/96/23/556539623.db2.gz ZZFKBDFOIIFQCY-UHFFFAOYSA-N 1 2 433.530 1.821 50 0 IDAALO O=C1C[C@@H]([NH+]2CCC(NS(=O)(=O)c3cccs3)CC2)C(=O)N1Cc1ccccc1 ZINC000072305678 556556096 /nfs/dbraw/zinc/55/60/96/556556096.db2.gz GMEBCTAJIFVAGZ-QGZVFWFLSA-N 1 2 433.555 1.819 50 0 IDAALO O=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038530774 556613526 /nfs/dbraw/zinc/61/35/26/556613526.db2.gz CSYUXWZGVNXMSG-UHFFFAOYSA-N 1 2 425.461 1.102 50 0 IDAALO O=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038530774 556613528 /nfs/dbraw/zinc/61/35/28/556613528.db2.gz CSYUXWZGVNXMSG-UHFFFAOYSA-N 1 2 425.461 1.102 50 0 IDAALO CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000032924794 556651690 /nfs/dbraw/zinc/65/16/90/556651690.db2.gz ILVOBXYMBHGUHH-LJQANCHMSA-N 1 2 448.545 1.538 50 0 IDAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000018156320 556685563 /nfs/dbraw/zinc/68/55/63/556685563.db2.gz SJESSGVYNYILGY-UXHICEINSA-N 1 2 437.500 1.619 50 0 IDAALO Cc1cccc(Cn2c(N3CCN(c4cccc[nH+]4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000018172796 556685605 /nfs/dbraw/zinc/68/56/05/556685605.db2.gz GJKDLKGKHRDMCS-UHFFFAOYSA-N 1 2 445.527 1.512 50 0 IDAALO Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000018825344 556690924 /nfs/dbraw/zinc/69/09/24/556690924.db2.gz CTNPALGJUAXMMC-PMFHANACSA-N 1 2 442.491 1.686 50 0 in-man IDAALO Cc1cc(N)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[nH+]1 ZINC000019317932 556736318 /nfs/dbraw/zinc/73/63/18/556736318.db2.gz HEIIZDUNMWDAGX-UHFFFAOYSA-N 1 2 447.995 1.707 50 0 IDAALO C[C@@H](Cn1cncn1)NC(=O)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1 ZINC000019335469 556738291 /nfs/dbraw/zinc/73/82/91/556738291.db2.gz OSUDUSJQEAZDCW-MEQKGCOVSA-N 1 2 435.532 1.916 50 0 IDAALO CCCCn1c2nc(C[N@@H+]3CCC[C@H](c4ccnc(COC)n4)C3)n(C)c2c(=O)[nH]c1=O ZINC000058332523 556781621 /nfs/dbraw/zinc/78/16/21/556781621.db2.gz PKXWFHCCICXCOP-HNNXBMFYSA-N 1 2 441.536 1.539 50 0 IDAALO CCCCn1c2nc(C[N@H+]3CCC[C@H](c4ccnc(COC)n4)C3)n(C)c2c(=O)[nH]c1=O ZINC000058332523 556781622 /nfs/dbraw/zinc/78/16/22/556781622.db2.gz PKXWFHCCICXCOP-HNNXBMFYSA-N 1 2 441.536 1.539 50 0 IDAALO O=C(COc1coc(C[NH+]2CCSCC2)cc1=O)Nc1nnc([C@@H]2CCCO2)s1 ZINC000072401946 556801779 /nfs/dbraw/zinc/80/17/79/556801779.db2.gz HOUYPXNUIGVSSU-AWEZNQCLSA-N 1 2 438.531 1.909 50 0 IDAALO COc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000033255777 556894980 /nfs/dbraw/zinc/89/49/80/556894980.db2.gz XWTJMWUHTIHIGX-IAGOWNOFSA-N 1 2 435.546 1.307 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4c[nH+]c(C)c4C)ncn3)CC2)cc1 ZINC000072117267 556898115 /nfs/dbraw/zinc/89/81/15/556898115.db2.gz MNKPRPJBJIEETF-UHFFFAOYSA-N 1 2 428.518 1.799 50 0 IDAALO C[C@@H]1Cn2c3c(nc2N(C2CCCCC2)C1)n(C)c(=O)n(CC[NH+]1CCOCC1)c3=O ZINC000019829494 556926290 /nfs/dbraw/zinc/92/62/90/556926290.db2.gz NKIVMEQHTPGALB-INIZCTEOSA-N 1 2 430.553 1.018 50 0 IDAALO CCn1c(=O)[nH]c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O ZINC000019849623 556930438 /nfs/dbraw/zinc/93/04/38/556930438.db2.gz QUGOYEPEISGOFF-UHFFFAOYSA-N 1 2 436.468 1.396 50 0 IDAALO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1C(=O)N1CCCCC1 ZINC000019928923 556946861 /nfs/dbraw/zinc/94/68/61/556946861.db2.gz YQSDPZWCXBSEER-UHFFFAOYSA-N 1 2 425.551 1.322 50 0 IDAALO O=C(c1ccc(C[NH+]2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000019928856 556946992 /nfs/dbraw/zinc/94/69/92/556946992.db2.gz CNUBEUJCSKXRHV-UHFFFAOYSA-N 1 2 429.542 1.666 50 0 IDAALO Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)NCC[NH+]1CCOCC1 ZINC000019943623 556953845 /nfs/dbraw/zinc/95/38/45/556953845.db2.gz SDCLMHOTSVETJT-UHFFFAOYSA-N 1 2 433.530 1.623 50 0 IDAALO C[C@H]1Cc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2N1S(=O)(=O)c1ccccc1 ZINC000020028297 556967642 /nfs/dbraw/zinc/96/76/42/556967642.db2.gz VDNVPLUXDGDNBW-KRWDZBQOSA-N 1 2 429.542 1.889 50 0 IDAALO Cc1cc(C)n(-c2cc(N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)[nH+]c(C)n2)n1 ZINC000072437164 556972747 /nfs/dbraw/zinc/97/27/47/556972747.db2.gz VWJGZPDPNZHZRQ-UHFFFAOYSA-N 1 2 433.516 1.666 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000020062157 556976590 /nfs/dbraw/zinc/97/65/90/556976590.db2.gz LPSNUYAZKVASRR-UHFFFAOYSA-N 1 2 429.970 1.967 50 0 IDAALO O=C(Cn1cnc2c3ccccc3[nH]c2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023125966 557007723 /nfs/dbraw/zinc/00/77/23/557007723.db2.gz RLFUGXWPLCTADK-UHFFFAOYSA-N 1 2 445.479 1.951 50 0 IDAALO COc1cccc(-n2cnn(CN3CC[NH+](CC(=O)N4CCCCC4)CC3)c2=S)c1 ZINC000022924552 557048072 /nfs/dbraw/zinc/04/80/72/557048072.db2.gz BVTDXKMXNCGGMS-UHFFFAOYSA-N 1 2 430.578 1.999 50 0 IDAALO O=C(C[NH+]1CCN([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1)N1CCOCC1 ZINC000022928744 557049042 /nfs/dbraw/zinc/04/90/42/557049042.db2.gz USTYOEMXJVJYFP-HSZRJFAPSA-N 1 2 440.519 1.982 50 0 IDAALO COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022933549 557051325 /nfs/dbraw/zinc/05/13/25/557051325.db2.gz YTZQNUDNPFDFPG-FQEVSTJZSA-N 1 2 444.576 1.035 50 0 IDAALO COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022933549 557051327 /nfs/dbraw/zinc/05/13/27/557051327.db2.gz YTZQNUDNPFDFPG-FQEVSTJZSA-N 1 2 444.576 1.035 50 0 IDAALO COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022933549 557051329 /nfs/dbraw/zinc/05/13/29/557051329.db2.gz YTZQNUDNPFDFPG-FQEVSTJZSA-N 1 2 444.576 1.035 50 0 IDAALO COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022933549 557051332 /nfs/dbraw/zinc/05/13/32/557051332.db2.gz YTZQNUDNPFDFPG-FQEVSTJZSA-N 1 2 444.576 1.035 50 0 IDAALO CC(C)Cn1c(N)c(C(=O)C[N@H+](C)Cc2ccc(OC(F)(F)F)cc2)c(=O)n(C)c1=O ZINC000023075441 557061787 /nfs/dbraw/zinc/06/17/87/557061787.db2.gz CBUCXVREHHKTAB-UHFFFAOYSA-N 1 2 442.438 1.999 50 0 IDAALO CC(C)Cn1c(N)c(C(=O)C[N@@H+](C)Cc2ccc(OC(F)(F)F)cc2)c(=O)n(C)c1=O ZINC000023075441 557061790 /nfs/dbraw/zinc/06/17/90/557061790.db2.gz CBUCXVREHHKTAB-UHFFFAOYSA-N 1 2 442.438 1.999 50 0 IDAALO Cn1c(C(F)(F)F)nn(CN2CC[NH+](Cc3cc(=O)n4ccsc4n3)CC2)c1=S ZINC000023285449 557082104 /nfs/dbraw/zinc/08/21/04/557082104.db2.gz VJLDPRSTDYFBJQ-UHFFFAOYSA-N 1 2 445.496 1.815 50 0 IDAALO Cc1[nH]c2ccc(NC(=O)c3cccc(S(=O)(=O)N[C@H]4CCS(=O)(=O)C4)c3)cc2[nH+]1 ZINC000010896742 557082803 /nfs/dbraw/zinc/08/28/03/557082803.db2.gz NCENXUKCBSVQHO-HNNXBMFYSA-N 1 2 448.526 1.589 50 0 IDAALO Cc1[nH]c2cc(NC(=O)c3cccc(S(=O)(=O)N[C@H]4CCS(=O)(=O)C4)c3)ccc2[nH+]1 ZINC000010896742 557082807 /nfs/dbraw/zinc/08/28/07/557082807.db2.gz NCENXUKCBSVQHO-HNNXBMFYSA-N 1 2 448.526 1.589 50 0 IDAALO Cc1ccc(OC2CCN(C(=O)[C@H]3CCC(=O)N(CC[NH+]4CCOCC4)C3)CC2)cc1 ZINC000023339415 557085684 /nfs/dbraw/zinc/08/56/84/557085684.db2.gz WZQJHVMFMSIDDZ-FQEVSTJZSA-N 1 2 429.561 1.936 50 0 IDAALO O=C(c1cn(-c2cc(N3CCCCC3)[nH+]cn2)cn1)N1CCN(C(=O)c2ccco2)CC1 ZINC000049411191 557106102 /nfs/dbraw/zinc/10/61/02/557106102.db2.gz BCQZOMHVSFONKD-UHFFFAOYSA-N 1 2 435.488 1.844 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCC(=O)Nc3ccc(F)c(F)c3)nc2)CC1 ZINC000023818399 557118395 /nfs/dbraw/zinc/11/83/95/557118395.db2.gz NSJDTFAKSLUFBS-UHFFFAOYSA-N 1 2 425.461 1.347 50 0 IDAALO Nc1[nH]c(=O)[nH]c(=O)c1[C@@H](c1cccc(C(F)(F)F)c1)[NH+]1CCN(c2ccccn2)CC1 ZINC000023865295 557121304 /nfs/dbraw/zinc/12/13/04/557121304.db2.gz DLOVJBOOBYJXRP-QGZVFWFLSA-N 1 2 446.433 1.971 50 0 IDAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023956237 557127547 /nfs/dbraw/zinc/12/75/47/557127547.db2.gz FCWBDNAZMDMQMJ-UHFFFAOYSA-N 1 2 428.533 1.780 50 0 IDAALO CCOC(=O)c1[nH]c(CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)c(C(=O)OCC)c1C ZINC000024243072 557141802 /nfs/dbraw/zinc/14/18/02/557141802.db2.gz POBOFUPRRVBIGZ-OAHLLOKOSA-N 1 2 434.537 1.461 50 0 IDAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc(Cn3cc[nH+]c3)c2)c1 ZINC000025174759 557198662 /nfs/dbraw/zinc/19/86/62/557198662.db2.gz FTKVUJXKHYIWJV-UHFFFAOYSA-N 1 2 443.529 1.762 50 0 IDAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CC[NH+](CCO)CC1 ZINC000025424929 557209295 /nfs/dbraw/zinc/20/92/95/557209295.db2.gz APYFTMYEABLGQR-UHFFFAOYSA-N 1 2 429.970 1.655 50 0 IDAALO COc1ccccc1OC[C@H](O)Cn1c2ccccc2n(CC[NH+]2CCOCC2)c1=N ZINC000000809650 557228849 /nfs/dbraw/zinc/22/88/49/557228849.db2.gz DOXBCNGHOKZNIB-GOSISDBHSA-N 1 2 426.517 1.703 50 0 IDAALO CCOC(=O)[C@H]1CCc2sc(NC(=O)C3CN(c4cc(-n5cc[nH+]c5)ncn4)C3)nc21 ZINC000390828210 557243812 /nfs/dbraw/zinc/24/38/12/557243812.db2.gz PLVQJNIUFBUTLO-ZDUSSCGKSA-N 1 2 439.501 1.787 50 0 IDAALO C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000026844544 557249667 /nfs/dbraw/zinc/24/96/67/557249667.db2.gz LYKGACGRAZBFIW-PKOBYXMFSA-N 1 2 430.549 1.980 50 0 IDAALO O=C(C[N@@H+]1CCC[C@H]1C(=O)NCc1ccco1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000027142043 557257836 /nfs/dbraw/zinc/25/78/36/557257836.db2.gz YMCCWRIYLGNOJM-INIZCTEOSA-N 1 2 428.445 1.480 50 0 IDAALO O=C(C[N@H+]1CCC[C@H]1C(=O)NCc1ccco1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000027142043 557257838 /nfs/dbraw/zinc/25/78/38/557257838.db2.gz YMCCWRIYLGNOJM-INIZCTEOSA-N 1 2 428.445 1.480 50 0 IDAALO O=C(NCc1ccc(N2CCOCC2)nc1)NC[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000027342632 557260539 /nfs/dbraw/zinc/26/05/39/557260539.db2.gz PZMGDXKLYLJQFL-NRFANRHFSA-N 1 2 425.533 1.791 50 0 IDAALO CCCNC(=O)C[NH+]1CCN([C@@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000022921115 557273310 /nfs/dbraw/zinc/27/33/10/557273310.db2.gz LXRQFUPFAJZPIB-QFIPXVFZSA-N 1 2 444.601 1.850 50 0 IDAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)N1CCOCC1 ZINC000032932798 557318476 /nfs/dbraw/zinc/31/84/76/557318476.db2.gz PPWFKBRXOCDQMD-UHFFFAOYSA-N 1 2 436.361 1.549 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl ZINC000033131471 557325520 /nfs/dbraw/zinc/32/55/20/557325520.db2.gz ALPXGIKCKLKQRJ-UHFFFAOYSA-N 1 2 433.983 1.140 50 0 IDAALO COC(=O)[C@H]([NH3+])Cc1cc(I)c(O)c(I)c1 ZINC000013560821 557351761 /nfs/dbraw/zinc/35/17/61/557351761.db2.gz TWUDQOSVGDGRHW-MRVPVSSYSA-N 1 2 447.010 1.644 50 0 IDAALO O=C1C[C@H]([NH+]2CCC(NS(=O)(=O)c3cccs3)CC2)C(=O)N1Cc1ccccc1 ZINC000102616753 557359356 /nfs/dbraw/zinc/35/93/56/557359356.db2.gz GMEBCTAJIFVAGZ-KRWDZBQOSA-N 1 2 433.555 1.819 50 0 IDAALO O=C(C[NH+]1CCC(n2cc(NS(=O)(=O)C(F)F)cn2)CC1)NCc1ccccc1 ZINC000225388680 557717632 /nfs/dbraw/zinc/71/76/32/557717632.db2.gz FESMJZRSNJELEJ-UHFFFAOYSA-N 1 2 427.477 1.801 50 0 IDAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCCC[NH+]1CCOCC1)c2=O ZINC000012416130 557835594 /nfs/dbraw/zinc/83/55/94/557835594.db2.gz LYYXHXVCPMHCPY-UHFFFAOYSA-N 1 2 434.518 1.074 50 0 IDAALO CC[N@H+](CCCNC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1 ZINC000004057437 562941394 /nfs/dbraw/zinc/94/13/94/562941394.db2.gz OIJATIRPYZUOGW-UHFFFAOYSA-N 1 2 435.528 1.936 50 0 IDAALO CC[N@@H+](CCCNC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1 ZINC000004057437 562941396 /nfs/dbraw/zinc/94/13/96/562941396.db2.gz OIJATIRPYZUOGW-UHFFFAOYSA-N 1 2 435.528 1.936 50 0 IDAALO CCn1cc(C(=O)N[C@@H](C)C(=O)NCCCn2cc[nH+]c2)c(=O)c2cc3c(cc21)OCO3 ZINC000009410877 562970319 /nfs/dbraw/zinc/97/03/19/562970319.db2.gz ONVRNZPHUBKLAE-AWEZNQCLSA-N 1 2 439.472 1.271 50 0 IDAALO COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000013013945 562984149 /nfs/dbraw/zinc/98/41/49/562984149.db2.gz WMYGTBXWZFVIBB-UHFFFAOYSA-N 1 2 433.530 1.440 50 0 IDAALO O=C(NCc1cccnc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056896073 563142696 /nfs/dbraw/zinc/14/26/96/563142696.db2.gz DBJCSQLRGXTEIN-HSZRJFAPSA-N 1 2 444.539 1.773 50 0 IDAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1 ZINC000056945256 563142802 /nfs/dbraw/zinc/14/28/02/563142802.db2.gz SIITVMGMRMPQQN-UXHICEINSA-N 1 2 426.517 1.554 50 0 IDAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1 ZINC000056945257 563142808 /nfs/dbraw/zinc/14/28/08/563142808.db2.gz SIITVMGMRMPQQN-WOJBJXKFSA-N 1 2 426.517 1.554 50 0 IDAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC[C@H]1CCCO1 ZINC000056945555 563142813 /nfs/dbraw/zinc/14/28/13/563142813.db2.gz SLGBFKGBWPQNEW-UXHICEINSA-N 1 2 444.507 1.693 50 0 IDAALO O=C(c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012030417 568625165 /nfs/dbraw/zinc/62/51/65/568625165.db2.gz KJFIEUZESLVFGP-GOSISDBHSA-N 1 2 449.554 1.005 50 0 IDAALO C[C@@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000019077477 568638518 /nfs/dbraw/zinc/63/85/18/568638518.db2.gz NJXRMKHOTPZFEZ-CYBMUJFWSA-N 1 2 432.531 1.102 50 0 IDAALO O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000016650652 568791250 /nfs/dbraw/zinc/79/12/50/568791250.db2.gz FZZILDYXOJRUMI-ROUUACIJSA-N 1 2 425.485 1.401 50 0 IDAALO Cc1cc2n(n1)CCCN2C(=O)CCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015728852 568813167 /nfs/dbraw/zinc/81/31/67/568813167.db2.gz VKZPOFNNJCOICK-UHFFFAOYSA-N 1 2 439.516 1.782 50 0 IDAALO Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)NCC[NH+]1CCOCC1 ZINC000015734431 568816335 /nfs/dbraw/zinc/81/63/35/568816335.db2.gz QKONEEAHNDWKRP-UHFFFAOYSA-N 1 2 441.580 1.650 50 0 IDAALO Cc1onc2c1c(C)nn(CCC(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)c2=O ZINC000085602514 568827273 /nfs/dbraw/zinc/82/72/73/568827273.db2.gz YDYRRVNBJSGXAY-UHFFFAOYSA-N 1 2 439.472 1.465 50 0 IDAALO O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCC[NH+]1CCOCC1 ZINC000524729208 568904004 /nfs/dbraw/zinc/90/40/04/568904004.db2.gz IYLKNNPSHUHDLT-JOCHJYFZSA-N 1 2 434.496 1.640 50 0 biogenic IDAALO CCn1cc(C(=O)C(=O)N2CC[NH+](CCCc3nc(-c4cccs4)no3)CC2)cn1 ZINC000089305707 568920360 /nfs/dbraw/zinc/92/03/60/568920360.db2.gz FBDQBDUPOBCSRD-UHFFFAOYSA-N 1 2 428.518 1.974 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1 ZINC000169679712 568991079 /nfs/dbraw/zinc/99/10/79/568991079.db2.gz XYPJILJVIKGDKZ-FCHUYYIVSA-N 1 2 435.540 1.072 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1 ZINC000169679712 568991082 /nfs/dbraw/zinc/99/10/82/568991082.db2.gz XYPJILJVIKGDKZ-FCHUYYIVSA-N 1 2 435.540 1.072 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1 ZINC000169679712 568991085 /nfs/dbraw/zinc/99/10/85/568991085.db2.gz XYPJILJVIKGDKZ-FCHUYYIVSA-N 1 2 435.540 1.072 50 0 IDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1ccccc1F ZINC000169680484 568991860 /nfs/dbraw/zinc/99/18/60/568991860.db2.gz AVQUBXIGBTYFSU-QZTJIDSGSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1ccccc1F ZINC000169680484 568991861 /nfs/dbraw/zinc/99/18/61/568991861.db2.gz AVQUBXIGBTYFSU-QZTJIDSGSA-N 1 2 426.529 1.791 50 0 IDAALO CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 ZINC000064957944 568999088 /nfs/dbraw/zinc/99/90/88/568999088.db2.gz NCXBEFXACGKBIG-KRWDZBQOSA-N 1 2 432.550 1.048 50 0 IDAALO O=C(C[NH+]1CCN(Cc2nc(-c3ccc(N4CCCCC4)nc3)no2)CC1)N1CCCC1 ZINC000065216000 569117077 /nfs/dbraw/zinc/11/70/77/569117077.db2.gz SAKVOKNDPDPFBG-UHFFFAOYSA-N 1 2 439.564 1.862 50 0 IDAALO C[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnc(C(=O)N4CC[NH+](C)CC4)c3)nc2)C1 ZINC000065254361 569122648 /nfs/dbraw/zinc/12/26/48/569122648.db2.gz ZNRYHUDHJBEYBG-MRXNPFEDSA-N 1 2 432.550 1.076 50 0 IDAALO CC[C@@]1([NH+]2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)CCN(C(=O)NC)C1 ZINC000065292098 569130401 /nfs/dbraw/zinc/13/04/01/569130401.db2.gz CSCXMLYIGWKDBG-LJQANCHMSA-N 1 2 444.985 1.849 50 0 IDAALO CC[C@]1([NH+]2CCN(C(=O)COc3cccc(Cl)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292191 569132411 /nfs/dbraw/zinc/13/24/11/569132411.db2.gz BQBHZAZWZJLBIG-IBGZPJMESA-N 1 2 429.970 1.677 50 0 IDAALO COc1cn(CC(=O)NC[C@@H]2CCCO2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974663 569168662 /nfs/dbraw/zinc/16/86/62/569168662.db2.gz VHTUBVVIQRTPMT-NRFANRHFSA-N 1 2 440.544 1.474 50 0 IDAALO CC(C)CNC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017113208 569174174 /nfs/dbraw/zinc/17/41/74/569174174.db2.gz CUPOZNFSVYJOAT-NRFANRHFSA-N 1 2 427.524 1.972 50 0 IDAALO O=C(OCc1ccccc1)N1CCc2[nH+]c(N3CCOCC3)nc(N3CCOCC3)c2C1 ZINC000037580661 569201998 /nfs/dbraw/zinc/20/19/98/569201998.db2.gz PKTRMZNRGZJFNH-UHFFFAOYSA-N 1 2 439.516 1.845 50 0 IDAALO C[C@H]1CN(c2ccc(CNC(=O)NCc3ccc(N4CCO[C@@H](C)C4)[nH+]c3)cn2)CCO1 ZINC000195529224 569204256 /nfs/dbraw/zinc/20/42/56/569204256.db2.gz GAMWQFGQIWCWQN-ROUUACIJSA-N 1 2 440.548 1.926 50 0 IDAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCc3ccccc3[C@H]2CO)C1=O ZINC000252675753 569210244 /nfs/dbraw/zinc/21/02/44/569210244.db2.gz UYOUVTFSCXSZLS-HYBUGGRVSA-N 1 2 436.512 1.553 50 0 IDAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCc3ccccc3[C@H]2CO)C1=O ZINC000252675753 569210245 /nfs/dbraw/zinc/21/02/45/569210245.db2.gz UYOUVTFSCXSZLS-HYBUGGRVSA-N 1 2 436.512 1.553 50 0 IDAALO COc1cc([C@H](CC(=O)NCCc2c[nH+]c[nH]2)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000253471652 569282721 /nfs/dbraw/zinc/28/27/21/569282721.db2.gz WUEQHRAQDDCNFN-HNNXBMFYSA-N 1 2 441.440 1.995 50 0 IDAALO COc1cc([C@H](CC(=O)NCCc2c[nH]c[nH+]2)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000253471652 569282723 /nfs/dbraw/zinc/28/27/23/569282723.db2.gz WUEQHRAQDDCNFN-HNNXBMFYSA-N 1 2 441.440 1.995 50 0 IDAALO C[C@H](C(=O)N1CC[NH+](CCO)CC1)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000019911593 569331929 /nfs/dbraw/zinc/33/19/29/569331929.db2.gz XMGMPJDEMIFHNC-GOSISDBHSA-N 1 2 436.512 1.007 50 0 IDAALO CCOc1ccc(-n2c(O)c([C@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1 ZINC000020113894 569334584 /nfs/dbraw/zinc/33/45/84/569334584.db2.gz GSVXWGPGZDCDBV-FQEVSTJZSA-N 1 2 439.468 1.882 50 0 biogenic IDAALO COC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000096269423 569388122 /nfs/dbraw/zinc/38/81/22/569388122.db2.gz XSJZGRLCPSTLSK-CQSZACIVSA-N 1 2 442.253 1.808 50 0 IDAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCC(=O)N3CCOCC3)co2)CC1 ZINC000056949787 569428266 /nfs/dbraw/zinc/42/82/66/569428266.db2.gz NRYZZJPYHMXIFV-UHFFFAOYSA-N 1 2 443.500 1.208 50 0 IDAALO CCOCCn1c(N2CC[NH+](Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952913 569428594 /nfs/dbraw/zinc/42/85/94/569428594.db2.gz BJEJXVGEYSQQDW-UHFFFAOYSA-N 1 2 446.939 1.435 50 0 IDAALO COCCn1c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952885 569428597 /nfs/dbraw/zinc/42/85/97/569428597.db2.gz WSZRNNVDWABYGH-UHFFFAOYSA-N 1 2 432.912 1.045 50 0 IDAALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000057296989 569430618 /nfs/dbraw/zinc/43/06/18/569430618.db2.gz NQNNBRVVOMKTDS-UHFFFAOYSA-N 1 2 444.557 1.937 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)C1 ZINC000057449193 569435174 /nfs/dbraw/zinc/43/51/74/569435174.db2.gz ATYWSNFJMXXCSG-KRWDZBQOSA-N 1 2 442.516 1.118 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)C1 ZINC000057449193 569435175 /nfs/dbraw/zinc/43/51/75/569435175.db2.gz ATYWSNFJMXXCSG-KRWDZBQOSA-N 1 2 442.516 1.118 50 0 IDAALO O=C(C1CCN(c2ccc3nncn3n2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000030513401 569443057 /nfs/dbraw/zinc/44/30/57/569443057.db2.gz CZAQIEIOCVYODN-UHFFFAOYSA-N 1 2 449.515 1.414 50 0 IDAALO CCOC(=O)c1c(C)oc2ncn(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c21 ZINC000031758734 569457234 /nfs/dbraw/zinc/45/72/34/569457234.db2.gz DAACFAVBGCFADI-UHFFFAOYSA-N 1 2 425.445 1.218 50 0 IDAALO CCOC(=O)C1C(CN2CC[NH+](C)CC2)=NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286747 569467123 /nfs/dbraw/zinc/46/71/23/569467123.db2.gz DJBIVQZUNNYEHG-FQEVSTJZSA-N 1 2 432.521 1.512 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OC)C1 ZINC000067287805 569467342 /nfs/dbraw/zinc/46/73/42/569467342.db2.gz KSXXJFYABFYKSQ-KXBFYZLASA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OC)C1 ZINC000067287805 569467343 /nfs/dbraw/zinc/46/73/43/569467343.db2.gz KSXXJFYABFYKSQ-KXBFYZLASA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3cccc(OC)c3)NC(=O)N2)C1 ZINC000067287805 569467344 /nfs/dbraw/zinc/46/73/44/569467344.db2.gz KSXXJFYABFYKSQ-KXBFYZLASA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3cccc(OC)c3)NC(=O)N2)C1 ZINC000067287805 569467345 /nfs/dbraw/zinc/46/73/45/569467345.db2.gz KSXXJFYABFYKSQ-KXBFYZLASA-N 1 2 431.489 1.751 50 0 IDAALO NC(=O)Cn1c(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)nc2ccccc2c1=O ZINC000008879893 569481417 /nfs/dbraw/zinc/48/14/17/569481417.db2.gz ZKJSVAQIVPXLEZ-UHFFFAOYSA-N 1 2 425.533 1.496 50 0 IDAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCCc3nnnn3-c3ccccc3)CC2)cc1 ZINC000040153406 569493596 /nfs/dbraw/zinc/49/35/96/569493596.db2.gz LMAFKFTURGWQOF-UHFFFAOYSA-N 1 2 442.545 1.610 50 0 IDAALO Cc1cn2c(nc3c2c(=O)n(CCc2ccccc2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000009059573 569499361 /nfs/dbraw/zinc/49/93/61/569499361.db2.gz NSESKIPBAGYOKB-UHFFFAOYSA-N 1 2 431.500 1.987 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@H]2c2cc(OC)ccc2OC)c(=O)n(C)c1=O ZINC000009113989 569502576 /nfs/dbraw/zinc/50/25/76/569502576.db2.gz QSFJGFXGCICMAE-INIZCTEOSA-N 1 2 430.505 1.576 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@H]2c2cc(OC)ccc2OC)c(=O)n(C)c1=O ZINC000009113989 569502577 /nfs/dbraw/zinc/50/25/77/569502577.db2.gz QSFJGFXGCICMAE-INIZCTEOSA-N 1 2 430.505 1.576 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@@H]2c2cc(OC)ccc2OC)c(=O)n(C)c1=O ZINC000009113988 569502583 /nfs/dbraw/zinc/50/25/83/569502583.db2.gz QSFJGFXGCICMAE-MRXNPFEDSA-N 1 2 430.505 1.576 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@@H]2c2cc(OC)ccc2OC)c(=O)n(C)c1=O ZINC000009113988 569502584 /nfs/dbraw/zinc/50/25/84/569502584.db2.gz QSFJGFXGCICMAE-MRXNPFEDSA-N 1 2 430.505 1.576 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(=O)n(C)c1=O ZINC000009579246 569548467 /nfs/dbraw/zinc/54/84/67/569548467.db2.gz TUSXYNHSTHHDOU-INIZCTEOSA-N 1 2 442.516 1.720 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(=O)n(C)c1=O ZINC000009579246 569548468 /nfs/dbraw/zinc/54/84/68/569548468.db2.gz TUSXYNHSTHHDOU-INIZCTEOSA-N 1 2 442.516 1.720 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c(=O)n(C)c1=O ZINC000009579184 569548484 /nfs/dbraw/zinc/54/84/84/569548484.db2.gz CWFHVELIVBJCEZ-OAHLLOKOSA-N 1 2 428.489 1.330 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c(=O)n(C)c1=O ZINC000009579184 569548485 /nfs/dbraw/zinc/54/84/85/569548485.db2.gz CWFHVELIVBJCEZ-OAHLLOKOSA-N 1 2 428.489 1.330 50 0 IDAALO NC(=O)c1ccsc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009834594 569570569 /nfs/dbraw/zinc/57/05/69/569570569.db2.gz DDMNYBFBPGNQGS-UHFFFAOYSA-N 1 2 430.486 1.865 50 0 IDAALO COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCCCn2cc[nH+]c2)CSC3)cc1 ZINC000010188258 569578834 /nfs/dbraw/zinc/57/88/34/569578834.db2.gz SYHMNGLFNTZSQN-UHFFFAOYSA-N 1 2 426.502 1.969 50 0 IDAALO O=C([C@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CC[NH+](CCn2ccnc2)CC1 ZINC000077099951 569585291 /nfs/dbraw/zinc/58/52/91/569585291.db2.gz RNDXLFAFBJBSLJ-INIZCTEOSA-N 1 2 446.349 1.843 50 0 IDAALO O=C([C@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CCN(CCn2cc[nH+]c2)CC1 ZINC000077099951 569585292 /nfs/dbraw/zinc/58/52/92/569585292.db2.gz RNDXLFAFBJBSLJ-INIZCTEOSA-N 1 2 446.349 1.843 50 0 IDAALO CCOC(=O)Cc1csc(NC(=O)C[NH+]2CCC(c3nn(C)c(=O)n3C3CC3)CC2)n1 ZINC000077154499 569585736 /nfs/dbraw/zinc/58/57/36/569585736.db2.gz QKGGLOYWNTWCSS-UHFFFAOYSA-N 1 2 448.549 1.297 50 0 IDAALO Cn1c2nc(N3CCN(c4cccc[nH+]4)CC3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000009327451 132313851 /nfs/dbraw/zinc/31/38/51/132313851.db2.gz GZGIECXNNGVLRA-UHFFFAOYSA-N 1 2 449.490 1.343 50 0 IDAALO Cn1nnc2c1ncnc2N1CC[NH+](CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000013533808 132349365 /nfs/dbraw/zinc/34/93/65/132349365.db2.gz TWSSLPOSRLMXNI-UHFFFAOYSA-N 1 2 436.398 1.418 50 0 IDAALO CC(C)NC(=O)C[NH+]1CCN(CC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)CC1 ZINC000022356568 519706806 /nfs/dbraw/zinc/70/68/06/519706806.db2.gz DRUIVQMCTACSEA-UHFFFAOYSA-N 1 2 432.956 1.821 50 0 IDAALO CCOC(=O)C1=C(CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)NC(=O)N[C@H]1CC ZINC000021672512 520514449 /nfs/dbraw/zinc/51/44/49/520514449.db2.gz NREZZBWWWOJAMU-INIZCTEOSA-N 1 2 430.553 1.939 50 0 IDAALO CCOC(=O)COc1cc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1OC ZINC000012413389 520800538 /nfs/dbraw/zinc/80/05/38/520800538.db2.gz IMILJZHJQOPZSW-UHFFFAOYSA-N 1 2 435.502 1.543 50 0 IDAALO CCOC(=O)N1CC[NH+](CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1 ZINC000016478494 520953249 /nfs/dbraw/zinc/95/32/49/520953249.db2.gz IIPMQUQDHSDZJW-UHFFFAOYSA-N 1 2 446.957 1.693 50 0 IDAALO CCOc1ccccc1C(=O)NCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023762813 521456190 /nfs/dbraw/zinc/45/61/90/521456190.db2.gz ZBFUWNMHDXDJAR-UHFFFAOYSA-N 1 2 425.485 1.888 50 0 IDAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1OC ZINC000022286999 522190912 /nfs/dbraw/zinc/19/09/12/522190912.db2.gz MSEHFBPJEDSXGR-UHFFFAOYSA-N 1 2 432.550 1.770 50 0 IDAALO COCC(=O)N1CCC(Oc2ccc(C(=O)NCC(C)(C)[NH+]3CCOCC3)cc2)CC1 ZINC000020784585 522736358 /nfs/dbraw/zinc/73/63/58/522736358.db2.gz IAPBBXNYYPQYAB-UHFFFAOYSA-N 1 2 433.549 1.543 50 0 IDAALO COc1ccc(-c2noc(N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)n2)cc1OC ZINC000035447355 523297524 /nfs/dbraw/zinc/29/75/24/523297524.db2.gz RQAJUQFSXGXGDY-UHFFFAOYSA-N 1 2 445.520 1.419 50 0 IDAALO COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000035681040 523681607 /nfs/dbraw/zinc/68/16/07/523681607.db2.gz IEGGQHKRRZVHNF-UHFFFAOYSA-N 1 2 448.570 1.758 50 0 IDAALO COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000012163962 523899784 /nfs/dbraw/zinc/89/97/84/523899784.db2.gz MNNGTPIPTFKPEU-UHFFFAOYSA-N 1 2 432.546 1.291 50 0 IDAALO COc1ccc(CCNc2nc(N3CCOCC3)nc(N3CCOCC3)[nH+]2)cc1OC ZINC000001119586 523978460 /nfs/dbraw/zinc/97/84/60/523978460.db2.gz XYTHSMGWAGJFME-UHFFFAOYSA-N 1 2 430.509 1.217 50 0 IDAALO COc1ccc(CCNc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)cc1OC ZINC000001119586 523978466 /nfs/dbraw/zinc/97/84/66/523978466.db2.gz XYTHSMGWAGJFME-UHFFFAOYSA-N 1 2 430.509 1.217 50 0 IDAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCC(CN3CCCC3=O)CC2)cc1 ZINC000012586399 524461169 /nfs/dbraw/zinc/46/11/69/524461169.db2.gz OXISXMRUMCRUGQ-NRFANRHFSA-N 1 2 426.561 1.547 50 0 IDAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCC(CN3CCCC3=O)CC2)cc1 ZINC000012586399 524461182 /nfs/dbraw/zinc/46/11/82/524461182.db2.gz OXISXMRUMCRUGQ-NRFANRHFSA-N 1 2 426.561 1.547 50 0 IDAALO COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000016103348 525096799 /nfs/dbraw/zinc/09/67/99/525096799.db2.gz YAXIMUFPNNBEMU-UHFFFAOYSA-N 1 2 433.534 1.527 50 0 IDAALO Cc1c(C(=O)N2CC[NH+](C)CC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12 ZINC000021146391 525581253 /nfs/dbraw/zinc/58/12/53/525581253.db2.gz BKIZHCUGZCWYLN-UHFFFAOYSA-N 1 2 431.562 1.413 50 0 IDAALO COc1cccc(-n2c(O)c([C@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)c1 ZINC000020519144 525742933 /nfs/dbraw/zinc/74/29/33/525742933.db2.gz ORSJLFFXTGOHRE-IBGZPJMESA-N 1 2 425.441 1.492 50 0 biogenic IDAALO COc1cccc(C(=O)NCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000020629883 525816742 /nfs/dbraw/zinc/81/67/42/525816742.db2.gz ARTULBRMNGSUQF-UHFFFAOYSA-N 1 2 425.485 1.888 50 0 IDAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCOCC1)C1(c2ccccc2)CCOCC1 ZINC000035590550 526477995 /nfs/dbraw/zinc/47/79/95/526477995.db2.gz JJBWODLTSLXXDU-UHFFFAOYSA-N 1 2 436.516 1.528 50 0 IDAALO O=C([C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000040087827 526497328 /nfs/dbraw/zinc/49/73/28/526497328.db2.gz XOUVRXOLIIZPFC-PMACEKPBSA-N 1 2 428.533 1.708 50 0 IDAALO O=C(CN1C(=O)COc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc21)N1CCCC1 ZINC000035560244 526708719 /nfs/dbraw/zinc/70/87/19/526708719.db2.gz FJRKCVSFGIWWPL-UHFFFAOYSA-N 1 2 449.511 1.392 50 0 IDAALO O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000023642358 526712669 /nfs/dbraw/zinc/71/26/69/526712669.db2.gz BXHVKZFLVZLFDQ-UHFFFAOYSA-N 1 2 434.924 1.728 50 0 IDAALO O=C(CN1CCN(C(=O)C[NH+]2CCN(c3ccccc3)CC2)CC1)Nc1cccc(F)c1 ZINC000012608190 526761220 /nfs/dbraw/zinc/76/12/20/526761220.db2.gz LTFAQZDTTZGMOQ-UHFFFAOYSA-N 1 2 439.535 1.731 50 0 IDAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)NC[C@H]1COc2ccccc2O1 ZINC000022774629 526773899 /nfs/dbraw/zinc/77/38/99/526773899.db2.gz HRWZRZVDVCLXGF-SFHVURJKSA-N 1 2 425.485 1.489 50 0 IDAALO O=C(CSc1[nH+]cc2ccccn21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000012550532 527068060 /nfs/dbraw/zinc/06/80/60/527068060.db2.gz AJDRSLCMTWBXSU-LJQANCHMSA-N 1 2 438.509 1.937 50 0 IDAALO O=C1OCC[C@H]1Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000012523610 527098116 /nfs/dbraw/zinc/09/81/16/527098116.db2.gz JSVVLPNPWVJNKP-GOSISDBHSA-N 1 2 433.555 1.996 50 0 IDAALO O=C(C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCC[NH+]1CCOCC1 ZINC000020765931 527149089 /nfs/dbraw/zinc/14/90/89/527149089.db2.gz FDOFONARKNSTDH-KRWDZBQOSA-N 1 2 441.937 1.791 50 0 IDAALO NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCN(c3[nH]c4ccccc4[nH+]3)C2)cc1 ZINC000021159166 527310048 /nfs/dbraw/zinc/31/00/48/527310048.db2.gz BJACRHAWVRVRAV-INIZCTEOSA-N 1 2 427.530 1.786 50 0 IDAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+](C)Cc1ccccc1N1CCOCC1)C2=O ZINC000008898909 535267631 /nfs/dbraw/zinc/26/76/31/535267631.db2.gz XAQLXWSSZYPQEB-UHFFFAOYSA-N 1 2 443.548 1.487 50 0 IDAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+](C)Cc1ccccc1N1CCOCC1)C2=O ZINC000008898909 535267637 /nfs/dbraw/zinc/26/76/37/535267637.db2.gz XAQLXWSSZYPQEB-UHFFFAOYSA-N 1 2 443.548 1.487 50 0 IDAALO COCCN(CC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1nnc(-c2cccs2)o1 ZINC000012985777 536812643 /nfs/dbraw/zinc/81/26/43/536812643.db2.gz NHPQOUTUOMHXJD-UHFFFAOYSA-N 1 2 442.545 1.990 50 0 IDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667304 555791493 /nfs/dbraw/zinc/79/14/93/555791493.db2.gz VPCBQLNSNZGVJW-PMACEKPBSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667304 555791496 /nfs/dbraw/zinc/79/14/96/555791496.db2.gz VPCBQLNSNZGVJW-PMACEKPBSA-N 1 2 426.529 1.791 50 0 IDAALO COCC(=O)N(Cc1cccc(F)c1)c1ccc(CC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000034675459 555794062 /nfs/dbraw/zinc/79/40/62/555794062.db2.gz BSZGUISJXCNPMA-UHFFFAOYSA-N 1 2 443.519 1.996 50 0 IDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1ccccc1F ZINC000034691420 555804082 /nfs/dbraw/zinc/80/40/82/555804082.db2.gz AVQUBXIGBTYFSU-ROUUACIJSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1ccccc1F ZINC000034691420 555804084 /nfs/dbraw/zinc/80/40/84/555804084.db2.gz AVQUBXIGBTYFSU-ROUUACIJSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000034691441 555804120 /nfs/dbraw/zinc/80/41/20/555804120.db2.gz HPOKLKIGCJOYPB-UXHICEINSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000034691441 555804124 /nfs/dbraw/zinc/80/41/24/555804124.db2.gz HPOKLKIGCJOYPB-UXHICEINSA-N 1 2 426.529 1.791 50 0 IDAALO O=C(Cc1ccccc1)N1CCC[C@@H](C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)C1 ZINC000071892535 555885833 /nfs/dbraw/zinc/88/58/33/555885833.db2.gz YEMAYIHNZSUGJE-NJYVYQBISA-N 1 2 447.601 1.235 50 0 IDAALO C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC000097527153 556237210 /nfs/dbraw/zinc/23/72/10/556237210.db2.gz PSJFWERFRDMJIM-WAWSTRMLSA-N 1 2 445.608 1.454 50 0 IDAALO CCn1cc[nH+]c1CN(C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000011936563 556378771 /nfs/dbraw/zinc/37/87/71/556378771.db2.gz GHTRKPSQJJQQAE-UHFFFAOYSA-N 1 2 449.577 1.825 50 0 IDAALO Cc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC(C(=O)N2CCCC2)CC1 ZINC000011948004 556380402 /nfs/dbraw/zinc/38/04/02/556380402.db2.gz QMPBQXABCJGAAS-NRFANRHFSA-N 1 2 426.561 1.547 50 0 IDAALO Cc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC(C(=O)N2CCCC2)CC1 ZINC000011948004 556380404 /nfs/dbraw/zinc/38/04/04/556380404.db2.gz QMPBQXABCJGAAS-NRFANRHFSA-N 1 2 426.561 1.547 50 0 IDAALO CC(C)(CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)[NH+]1CCOCC1 ZINC000012976454 556421899 /nfs/dbraw/zinc/42/18/99/556421899.db2.gz UOHJFAPZXXVQPN-DEOSSOPVSA-N 1 2 438.528 1.834 50 0 IDAALO CCCn1c(=O)[nH]c(=O)c(NCC[NH+]2CCOCC2)c1NC(=O)c1cccc(OC)c1 ZINC000032857986 556434163 /nfs/dbraw/zinc/43/41/63/556434163.db2.gz NLRCUKMIGDHUTD-UHFFFAOYSA-N 1 2 431.493 1.364 50 0 IDAALO Cc1nn(C)cc1C[N@H+]1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2ccccn2)C1 ZINC000014747403 556441982 /nfs/dbraw/zinc/44/19/82/556441982.db2.gz QEGSRMDDURFBSG-QFIPXVFZSA-N 1 2 427.549 1.780 50 0 IDAALO Cc1nn(C)cc1C[N@@H+]1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2ccccn2)C1 ZINC000014747403 556441985 /nfs/dbraw/zinc/44/19/85/556441985.db2.gz QEGSRMDDURFBSG-QFIPXVFZSA-N 1 2 427.549 1.780 50 0 IDAALO C[C@]1(C2CCN(C(=O)Cc3cccc(F)c3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000014880765 556453570 /nfs/dbraw/zinc/45/35/70/556453570.db2.gz LMBZGUMPAPXUIF-HSZRJFAPSA-N 1 2 446.523 1.250 50 0 IDAALO CC(=O)c1cc2c(cc1NC(=O)CN1CCC[N@H+](CC(=O)NC(C)(C)C)CC1)OCO2 ZINC000029196395 556470011 /nfs/dbraw/zinc/47/00/11/556470011.db2.gz LNGYYHNTSHUFGR-UHFFFAOYSA-N 1 2 432.521 1.479 50 0 IDAALO CC(=O)c1cc2c(cc1NC(=O)CN1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1)OCO2 ZINC000029196395 556470013 /nfs/dbraw/zinc/47/00/13/556470013.db2.gz LNGYYHNTSHUFGR-UHFFFAOYSA-N 1 2 432.521 1.479 50 0 IDAALO CN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000013164050 556495355 /nfs/dbraw/zinc/49/53/55/556495355.db2.gz NYHQVWZKOLHQRC-UHFFFAOYSA-N 1 2 449.511 1.428 50 0 IDAALO O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015345304 556522276 /nfs/dbraw/zinc/52/22/76/556522276.db2.gz RJOYMGUJQVJLQB-UHFFFAOYSA-N 1 2 429.542 1.666 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)C1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000033115488 556555508 /nfs/dbraw/zinc/55/55/08/556555508.db2.gz XMHWQFHFVUBENN-UHFFFAOYSA-N 1 2 429.542 1.967 50 0 IDAALO C[C@H]1C[S@@](=O)CC[N@@H+]1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000072308400 556566255 /nfs/dbraw/zinc/56/62/55/556566255.db2.gz FGTZRRPWEONOOD-PGGUUEOZSA-N 1 2 448.010 1.906 50 0 IDAALO C[C@H]1C[S@@](=O)CC[N@H+]1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000072308400 556566257 /nfs/dbraw/zinc/56/62/57/556566257.db2.gz FGTZRRPWEONOOD-PGGUUEOZSA-N 1 2 448.010 1.906 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1 ZINC000016043798 556578395 /nfs/dbraw/zinc/57/83/95/556578395.db2.gz UEABAPWZVPLWFO-CYBMUJFWSA-N 1 2 431.942 1.804 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1 ZINC000016043798 556578397 /nfs/dbraw/zinc/57/83/97/556578397.db2.gz UEABAPWZVPLWFO-CYBMUJFWSA-N 1 2 431.942 1.804 50 0 IDAALO O=c1[nH]cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)[nH]1 ZINC000016047702 556580662 /nfs/dbraw/zinc/58/06/62/556580662.db2.gz KDLJYKPPXPMWRZ-UHFFFAOYSA-N 1 2 426.498 1.571 50 0 IDAALO O=C(COCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCC[NH+]1CCOCC1 ZINC000032987542 556607713 /nfs/dbraw/zinc/60/77/13/556607713.db2.gz DLZLELOINKCAGR-UHFFFAOYSA-N 1 2 439.925 1.409 50 0 IDAALO COc1ccc(NC(=O)c2nnc(CCCC(=O)NCC[NH+]3CCOCC3)s2)cc1 ZINC000032987800 556608274 /nfs/dbraw/zinc/60/82/74/556608274.db2.gz VOOZJQUULMQDJF-UHFFFAOYSA-N 1 2 433.534 1.570 50 0 IDAALO O=C(C[C@H]1NC(=O)N(c2ccccc2)C1=O)Nc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000409415064 556641662 /nfs/dbraw/zinc/64/16/62/556641662.db2.gz SGGLRVQWCBKJAO-HXUWFJFHSA-N 1 2 438.484 1.851 50 0 IDAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N1CCC(C)CC1 ZINC000017179764 556671777 /nfs/dbraw/zinc/67/17/77/556671777.db2.gz WXTPTWYKZVNJQD-MRXNPFEDSA-N 1 2 426.608 1.757 50 0 IDAALO Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccco1)[NH+](C)C ZINC000011997761 556679282 /nfs/dbraw/zinc/67/92/82/556679282.db2.gz SYHPBCYHTYINCP-HNNXBMFYSA-N 1 2 441.531 1.236 50 0 IDAALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)N4CCCC4)CC3)C2=O)cc1 ZINC000018271541 556688719 /nfs/dbraw/zinc/68/87/19/556688719.db2.gz NKUZGEIYYHPQJE-IBGZPJMESA-N 1 2 427.501 1.830 50 0 IDAALO CCCc1ccc(S(=O)(=O)N2CC[NH+]([C@@]3(CC)CCN(S(C)(=O)=O)C3)CC2)cc1 ZINC000065292220 556707234 /nfs/dbraw/zinc/70/72/34/556707234.db2.gz HBZWDIPJNZCPFK-FQEVSTJZSA-N 1 2 443.635 1.760 50 0 IDAALO O=C(NCc1ccccc1Cn1cccn1)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000019335336 556738142 /nfs/dbraw/zinc/73/81/42/556738142.db2.gz SJOIUXOCHVRJAR-NRFANRHFSA-N 1 2 425.533 1.118 50 0 IDAALO C[C@H](Cn1cncn1)NC(=O)c1coc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)n1 ZINC000019335475 556738282 /nfs/dbraw/zinc/73/82/82/556738282.db2.gz OSUDUSJQEAZDCW-MTCRFPMVSA-N 1 2 435.532 1.916 50 0 IDAALO Cc1ccccc1-c1nnc2ccc(N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)nn21 ZINC000033260202 556896858 /nfs/dbraw/zinc/89/68/58/556896858.db2.gz VYGABINPAORDGJ-UHFFFAOYSA-N 1 2 449.559 1.765 50 0 IDAALO CN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1 ZINC000019849778 556930669 /nfs/dbraw/zinc/93/06/69/556930669.db2.gz JQUXUOPOXDIRPQ-UHFFFAOYSA-N 1 2 431.514 1.380 50 0 IDAALO Cc1ccc(-c2nn(C)c(=O)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](CCO)CC1 ZINC000019999865 556957429 /nfs/dbraw/zinc/95/74/29/556957429.db2.gz LEAKXNAHNCOEFM-UHFFFAOYSA-N 1 2 442.541 1.208 50 0 IDAALO CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000020059688 556975533 /nfs/dbraw/zinc/97/55/33/556975533.db2.gz MTYDHFPXFPKNDY-UHFFFAOYSA-N 1 2 427.592 1.258 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000020112362 556986537 /nfs/dbraw/zinc/98/65/37/556986537.db2.gz IYGZQMUGGAYZSD-OAQYLSRUSA-N 1 2 430.892 1.986 50 0 IDAALO O=C(CCc1nc(-c2ccncc2)no1)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000023099069 557000650 /nfs/dbraw/zinc/00/06/50/557000650.db2.gz MRJPUDAMFDXJTC-UHFFFAOYSA-N 1 2 445.483 1.417 50 0 IDAALO COc1ccc(C(=O)NCCc2nnc(SCC[NH+]3CCOCC3)n2C)c(OC)c1 ZINC000020271813 557004809 /nfs/dbraw/zinc/00/48/09/557004809.db2.gz OAPQYMDAVUEVSB-UHFFFAOYSA-N 1 2 435.550 1.229 50 0 IDAALO Cn1c2nc(NCC[NH+]3CCOCC3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000023114514 557005526 /nfs/dbraw/zinc/00/55/26/557005526.db2.gz MVNKNIJQZRXIGS-UHFFFAOYSA-N 1 2 434.500 1.369 50 0 IDAALO Cn1c2nc(SCC[NH+]3CCOCC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000020327161 557008023 /nfs/dbraw/zinc/00/80/23/557008023.db2.gz BQGWVMMZTUJBEH-UHFFFAOYSA-N 1 2 449.964 1.560 50 0 IDAALO O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020412063 557014011 /nfs/dbraw/zinc/01/40/11/557014011.db2.gz MSOSMPTWMVJPLJ-UHFFFAOYSA-N 1 2 436.468 1.153 50 0 IDAALO COc1ccc(-n2cnn(CN3CC[NH+](CC(=O)N4CCCCC4)CC3)c2=S)cc1 ZINC000022924458 557048036 /nfs/dbraw/zinc/04/80/36/557048036.db2.gz PICMRWBZRHDCKS-UHFFFAOYSA-N 1 2 430.578 1.999 50 0 IDAALO COc1cc2nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)[nH]c(=O)c2cc1OC ZINC000022927399 557049012 /nfs/dbraw/zinc/04/90/12/557049012.db2.gz HIVHEUJQPQEYGT-UHFFFAOYSA-N 1 2 438.484 1.987 50 0 IDAALO CCCn1c2ccccc2n(CN2CC[NH+](Cc3cc(=O)n4ccccc4n3)CC2)c1=O ZINC000022934148 557051643 /nfs/dbraw/zinc/05/16/43/557051643.db2.gz NMQHNXCAPNOBKF-UHFFFAOYSA-N 1 2 432.528 1.996 50 0 IDAALO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000023623172 557101437 /nfs/dbraw/zinc/10/14/37/557101437.db2.gz ZWZXCXZZWYTTFW-UHFFFAOYSA-N 1 2 433.553 1.387 50 0 IDAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)NC1CCCCC1 ZINC000005702649 557118825 /nfs/dbraw/zinc/11/88/25/557118825.db2.gz OPRKPZMYGQMERM-OAHLLOKOSA-N 1 2 426.608 1.947 50 0 IDAALO COc1cccc([C@H](NC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c2[nH+]ccn2C)c1 ZINC000024019220 557131906 /nfs/dbraw/zinc/13/19/06/557131906.db2.gz LQSXTNXCWSPRHO-FQEVSTJZSA-N 1 2 433.468 2.000 50 0 IDAALO CCn1c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2[nH]c(=O)c1=O ZINC000025748775 557224191 /nfs/dbraw/zinc/22/41/91/557224191.db2.gz TUOBCIHFBPEVNM-UHFFFAOYSA-N 1 2 436.468 1.396 50 0 IDAALO CN(c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1)S(=O)(=O)c1cccs1 ZINC000027772865 557273602 /nfs/dbraw/zinc/27/36/02/557273602.db2.gz CJJYUFXWMRIABM-UHFFFAOYSA-N 1 2 439.559 1.400 50 0 IDAALO CCOC(=O)[C@@H]([NH3+])CS[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O ZINC000100749716 557275716 /nfs/dbraw/zinc/27/57/16/557275716.db2.gz NXQCKDNMDMGVKK-NWDGAFQWSA-N 1 2 448.282 1.547 50 0 IDAALO Cc1cccn2cc(-c3ccc(NC(=O)C(=O)N[C@@H]4CC(=O)N(C(C)C)C4=O)cc3)[nH+]c12 ZINC000101665960 557293902 /nfs/dbraw/zinc/29/39/02/557293902.db2.gz VPQPPPXVRCITPD-QGZVFWFLSA-N 1 2 433.468 1.900 50 0 IDAALO O=C(CN1CC[NH+]([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1cccc(F)c1 ZINC000084519420 557309470 /nfs/dbraw/zinc/30/94/70/557309470.db2.gz VSGBUCMQTNXSTR-QHCPKHFHSA-N 1 2 440.519 1.982 50 0 IDAALO C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccncc3)CC1)C2=O ZINC000023653568 557370439 /nfs/dbraw/zinc/37/04/39/557370439.db2.gz NOHZOGBJXRYYRJ-GAJHUEQPSA-N 1 2 427.549 1.863 50 0 IDAALO O=C(c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012029575 557524945 /nfs/dbraw/zinc/52/49/45/557524945.db2.gz VJMBVAWVUCOVDG-GOSISDBHSA-N 1 2 449.554 1.005 50 0 IDAALO CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N[C@H](C(=O)OC)c2c[nH+]cn2C)cc1 ZINC000225579235 557746053 /nfs/dbraw/zinc/74/60/53/557746053.db2.gz VWMXMXDSIDYCIO-IBGZPJMESA-N 1 2 436.534 1.414 50 0 IDAALO C[C@@H](c1nnc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1-c1ccccc1)[NH+](C)C ZINC000002726045 562930125 /nfs/dbraw/zinc/93/01/25/562930125.db2.gz LZYIZAIBEFVWSH-GOEBONIOSA-N 1 2 437.591 1.628 50 0 IDAALO O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCC[NH+]1CCOCC1 ZINC000020415757 563024745 /nfs/dbraw/zinc/02/47/45/563024745.db2.gz PPBFRCRYECJLTJ-UHFFFAOYSA-N 1 2 445.523 1.848 50 0 IDAALO O=C(NCc1ccncc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945245 563142774 /nfs/dbraw/zinc/14/27/74/563142774.db2.gz VUICCJGSADOGDO-NRFANRHFSA-N 1 2 433.512 1.971 50 0 IDAALO O=C(NCc1cccnc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945243 563142793 /nfs/dbraw/zinc/14/27/93/563142793.db2.gz UTMMVHQVIFIJGY-NRFANRHFSA-N 1 2 433.512 1.971 50 0 IDAALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000015032797 568633114 /nfs/dbraw/zinc/63/31/14/568633114.db2.gz GILZJIPWODULFU-MRXNPFEDSA-N 1 2 446.577 1.705 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000025607040 568737260 /nfs/dbraw/zinc/73/72/60/568737260.db2.gz UYSVRIMMTTWMRC-UHFFFAOYSA-N 1 2 446.529 1.394 50 0 IDAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5cnccn5)CC4)c3CO2)cc1 ZINC000263619296 568778025 /nfs/dbraw/zinc/77/80/25/568778025.db2.gz YAAPKVCSDYXDMR-JOCHJYFZSA-N 1 2 449.515 1.743 50 0 IDAALO Cn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCOCC4)C3)ccc21 ZINC000015784455 568827468 /nfs/dbraw/zinc/82/74/68/568827468.db2.gz MLQWEDYNAAJFOG-SFHVURJKSA-N 1 2 434.562 1.027 50 0 IDAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccc(F)cc1 ZINC000015823693 568840208 /nfs/dbraw/zinc/84/02/08/568840208.db2.gz YBDQEKHXRHVSEE-UHFFFAOYSA-N 1 2 432.521 1.934 50 0 IDAALO Cc1ccc([C@@H](CN2CCOCC2)[NH2+]Cc2nc3ccccc3c(=O)n2CC(N)=O)cc1 ZINC000049592408 568856542 /nfs/dbraw/zinc/85/65/42/568856542.db2.gz PDYIOYVYHGODSI-OAQYLSRUSA-N 1 2 435.528 1.353 50 0 IDAALO Cn1c2nc(C[NH+]3CCC(Cc4ccccc4)CC3)n(CCCO)c2c(=O)n(C)c1=O ZINC000006211266 568880301 /nfs/dbraw/zinc/88/03/01/568880301.db2.gz MROSDJBXPDFINO-UHFFFAOYSA-N 1 2 425.533 1.271 50 0 IDAALO Cc1[nH+]cn(-c2cc(NCCNC(=O)COc3cc(-n4cccn4)nc(C)n3)ncn2)c1C ZINC000090607710 568890074 /nfs/dbraw/zinc/89/00/74/568890074.db2.gz ZZUUTIMQGWCNKN-UHFFFAOYSA-N 1 2 448.491 1.170 50 0 IDAALO O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)NCCCn2cc[nH+]c2)CC1 ZINC000245255170 568913664 /nfs/dbraw/zinc/91/36/64/568913664.db2.gz FVDYDJQIXZKZKC-KESTWPANSA-N 1 2 425.533 1.742 50 0 IDAALO CCOC(=O)c1sc2[nH]c(C[N@H+](CCCOC)C[C@H](O)COC)nc(=O)c2c1C ZINC000036207260 568973210 /nfs/dbraw/zinc/97/32/10/568973210.db2.gz HILJBBAEYGJPOB-ZDUSSCGKSA-N 1 2 427.523 1.316 50 0 IDAALO CCOC(=O)c1sc2[nH]c(C[N@@H+](CCCOC)C[C@H](O)COC)nc(=O)c2c1C ZINC000036207260 568973212 /nfs/dbraw/zinc/97/32/12/568973212.db2.gz HILJBBAEYGJPOB-ZDUSSCGKSA-N 1 2 427.523 1.316 50 0 IDAALO Cn1c2ccccc2[nH+]c1N1CCN(C(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)CC1 ZINC000169772686 569101643 /nfs/dbraw/zinc/10/16/43/569101643.db2.gz DHGZXCFVJMQJGL-LJQANCHMSA-N 1 2 446.511 1.753 50 0 IDAALO CCc1nc2cc(N3CCC[C@H](C(=O)NCC[NH+]4CCOCC4)C3)cnc2nc1CC ZINC000065227302 569118126 /nfs/dbraw/zinc/11/81/26/569118126.db2.gz SVPJIOCQOQPFQP-KRWDZBQOSA-N 1 2 426.565 1.814 50 0 IDAALO O=C(C[C@@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000524733871 569127969 /nfs/dbraw/zinc/12/79/69/569127969.db2.gz XQPQSXFKRYJJET-KRWDZBQOSA-N 1 2 447.417 1.658 50 0 IDAALO CCc1ccccc1S(=O)(=O)N1CC[NH+]([C@@]2(CC)CCN(S(C)(=O)=O)C2)CC1 ZINC000065292218 569130713 /nfs/dbraw/zinc/13/07/13/569130713.db2.gz FHIWXTPBTGKDBI-IBGZPJMESA-N 1 2 429.608 1.369 50 0 IDAALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)NCc3ccccc3)c3c2CCCC3)CC1 ZINC000010255173 569153958 /nfs/dbraw/zinc/15/39/58/569153958.db2.gz NDNBLJGRXPISSR-UHFFFAOYSA-N 1 2 427.574 1.414 50 0 IDAALO C[N@H+](CC(=O)OC(C)(C)C)[C@H]1CN(Cc2nnc(C(=O)Nc3ccccc3)s2)C[C@H]1O ZINC000253415634 569266384 /nfs/dbraw/zinc/26/63/84/569266384.db2.gz LGFOADKUYPAMEV-JKSUJKDBSA-N 1 2 447.561 1.609 50 0 IDAALO C[N@@H+](CC(=O)OC(C)(C)C)[C@H]1CN(Cc2nnc(C(=O)Nc3ccccc3)s2)C[C@H]1O ZINC000253415634 569266385 /nfs/dbraw/zinc/26/63/85/569266385.db2.gz LGFOADKUYPAMEV-JKSUJKDBSA-N 1 2 447.561 1.609 50 0 IDAALO COc1cc([C@@H](CC(=O)NCCc2c[nH+]c[nH]2)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000253471653 569282665 /nfs/dbraw/zinc/28/26/65/569282665.db2.gz WUEQHRAQDDCNFN-OAHLLOKOSA-N 1 2 441.440 1.995 50 0 IDAALO COc1cc([C@@H](CC(=O)NCCc2c[nH]c[nH+]2)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000253471653 569282666 /nfs/dbraw/zinc/28/26/66/569282666.db2.gz WUEQHRAQDDCNFN-OAHLLOKOSA-N 1 2 441.440 1.995 50 0 IDAALO COc1ccccc1C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)c(C)c1 ZINC000013371836 569315112 /nfs/dbraw/zinc/31/51/12/569315112.db2.gz AAYBJZYWASSEAW-HKUYNNGSSA-N 1 2 427.519 1.872 50 0 IDAALO COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000013371538 569315114 /nfs/dbraw/zinc/31/51/14/569315114.db2.gz QZMIDIUWXPAVML-LPHOPBHVSA-N 1 2 443.518 1.572 50 0 IDAALO O=C1CCC(=O)N1CC[NH+]1CCN([C@H]2CCN(c3ccccc3OC(F)F)C2=O)CC1 ZINC000078969422 569320966 /nfs/dbraw/zinc/32/09/66/569320966.db2.gz NOPBTTJJCSEPKA-INIZCTEOSA-N 1 2 436.459 1.160 50 0 IDAALO COC(=O)c1c(C2CC2)csc1NC(=O)C(=O)Nc1cnn(CC[NH+]2CCOCC2)c1 ZINC000079111293 569326234 /nfs/dbraw/zinc/32/62/34/569326234.db2.gz SGMXETMUZWLPIM-UHFFFAOYSA-N 1 2 447.517 1.518 50 0 IDAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@@H]1c1ccccc1 ZINC000020356403 569361372 /nfs/dbraw/zinc/36/13/72/569361372.db2.gz ITVKXAMCBAQZBZ-SFHVURJKSA-N 1 2 425.485 1.357 50 0 IDAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCN(C)c1ccccc1 ZINC000095472013 569372029 /nfs/dbraw/zinc/37/20/29/569372029.db2.gz RTCGHDMARIQDCY-UHFFFAOYSA-N 1 2 430.574 1.797 50 0 IDAALO COc1cn(CC(=O)NCC2CCOCC2)c(C[N@@H+]2CCc3ccccc3C2)cc1=O ZINC000095476586 569373092 /nfs/dbraw/zinc/37/30/92/569373092.db2.gz QFTYHHKNQPFFOC-UHFFFAOYSA-N 1 2 425.529 1.958 50 0 IDAALO COc1cn(CC(=O)NCC2CCOCC2)c(C[N@H+]2CCc3ccccc3C2)cc1=O ZINC000095476586 569373094 /nfs/dbraw/zinc/37/30/94/569373094.db2.gz QFTYHHKNQPFFOC-UHFFFAOYSA-N 1 2 425.529 1.958 50 0 IDAALO C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=S)n(C[C@@H]2CCCO2)c3=O)CC1 ZINC000020643856 569374885 /nfs/dbraw/zinc/37/48/85/569374885.db2.gz BUNSPWQOMVOLRY-KRWDZBQOSA-N 1 2 445.589 1.232 50 0 IDAALO CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=S)n(C[C@@H]2CCCO2)c3=O)CC1 ZINC000020643856 569374886 /nfs/dbraw/zinc/37/48/86/569374886.db2.gz BUNSPWQOMVOLRY-KRWDZBQOSA-N 1 2 445.589 1.232 50 0 IDAALO O=S(=O)(c1ccccc1)N1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1 ZINC000096444310 569400742 /nfs/dbraw/zinc/40/07/42/569400742.db2.gz SKXOVIKPWBSUDK-UHFFFAOYSA-N 1 2 443.577 1.583 50 0 IDAALO O=S(=O)(c1ccccc1)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1 ZINC000096444310 569400744 /nfs/dbraw/zinc/40/07/44/569400744.db2.gz SKXOVIKPWBSUDK-UHFFFAOYSA-N 1 2 443.577 1.583 50 0 IDAALO COCCN1CC[C@@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O ZINC000097077884 569403022 /nfs/dbraw/zinc/40/30/22/569403022.db2.gz ZTHXORQIGJZEJH-OAQYLSRUSA-N 1 2 435.590 1.509 50 0 IDAALO COCCN1CC[C@@H]([N@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O ZINC000097077884 569403023 /nfs/dbraw/zinc/40/30/23/569403023.db2.gz ZTHXORQIGJZEJH-OAQYLSRUSA-N 1 2 435.590 1.509 50 0 IDAALO O=C1[C@H]([N@@H+]2CCCN(S(=O)(=O)c3cccc4nsnc43)CC2)CCN1CC1CC1 ZINC000097077568 569403033 /nfs/dbraw/zinc/40/30/33/569403033.db2.gz QFYPMARIZWKJDZ-MRXNPFEDSA-N 1 2 435.575 1.399 50 0 IDAALO O=C1[C@H]([N@H+]2CCCN(S(=O)(=O)c3cccc4nsnc43)CC2)CCN1CC1CC1 ZINC000097077568 569403034 /nfs/dbraw/zinc/40/30/34/569403034.db2.gz QFYPMARIZWKJDZ-MRXNPFEDSA-N 1 2 435.575 1.399 50 0 IDAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4F)CC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952590 569428648 /nfs/dbraw/zinc/42/86/48/569428648.db2.gz HHFWRAIWZUQYHT-UHFFFAOYSA-N 1 2 448.502 1.933 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414527 569433953 /nfs/dbraw/zinc/43/39/53/569433953.db2.gz XRKYJLQRRNQJOI-LJQANCHMSA-N 1 2 446.504 1.072 50 0 IDAALO CN(CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)Cc1[nH+]ccn1CC(F)(F)F ZINC000058297643 569452512 /nfs/dbraw/zinc/45/25/12/569452512.db2.gz ABJNRVWLIRNSMB-UHFFFAOYSA-N 1 2 431.440 1.114 50 0 IDAALO O=C(CNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000031810327 569457655 /nfs/dbraw/zinc/45/76/55/569457655.db2.gz WKZAQZJPVOSQLT-INIZCTEOSA-N 1 2 425.464 1.039 50 0 IDAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OC)CC1 ZINC000067287806 569467286 /nfs/dbraw/zinc/46/72/86/569467286.db2.gz QDDSTWUPBOBQLJ-IBGZPJMESA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)C1CC[NH+](CC2=C(C(=O)OC)[C@H](c3cccc(OC)c3)NC(=O)N2)CC1 ZINC000067287806 569467287 /nfs/dbraw/zinc/46/72/87/569467287.db2.gz QDDSTWUPBOBQLJ-IBGZPJMESA-N 1 2 431.489 1.751 50 0 IDAALO CC1=[NH+]N(CCCO)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2[C@H]1C ZINC000008706133 569470490 /nfs/dbraw/zinc/47/04/90/569470490.db2.gz OXUWELZOWCRDON-LBPRGKRZSA-N 1 2 448.886 1.877 50 0 IDAALO Cc1ccc(-n2cnnn2)cc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000040142394 569491836 /nfs/dbraw/zinc/49/18/36/569491836.db2.gz ZFWYEYSVFOQGCL-UHFFFAOYSA-N 1 2 441.517 1.159 50 0 IDAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cc(C)nc4c3c(=O)[nH]n4C)CC2)cc1 ZINC000040145068 569492071 /nfs/dbraw/zinc/49/20/71/569492071.db2.gz CVEZEBFRKUHIBA-UHFFFAOYSA-N 1 2 425.489 1.415 50 0 IDAALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000040160699 569495117 /nfs/dbraw/zinc/49/51/17/569495117.db2.gz FDZHVDDZXSXXFT-GOSISDBHSA-N 1 2 448.541 1.594 50 0 IDAALO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009378386 569527650 /nfs/dbraw/zinc/52/76/50/569527650.db2.gz ISDHXILMMGNDMK-UHFFFAOYSA-N 1 2 434.518 1.262 50 0 IDAALO C[C@H](NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009672164 569558722 /nfs/dbraw/zinc/55/87/22/569558722.db2.gz RUJQFJGVODVHDX-HNNXBMFYSA-N 1 2 435.488 1.277 50 0 IDAALO COc1ccc(Cl)cc1NCCN1[NH+]=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000010108893 569577915 /nfs/dbraw/zinc/57/79/15/569577915.db2.gz NNCBONNRTOLQKR-GFCCVEGCSA-N 1 2 445.911 1.965 50 0 IDAALO O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccc(-n3cc[nH+]c3)nn2)CC1 ZINC000077100291 569585383 /nfs/dbraw/zinc/58/53/83/569585383.db2.gz KNCGRQDEJKLFIP-UHFFFAOYSA-N 1 2 449.334 1.936 50 0 IDAALO CCN1C[C@@H](C[N@H+](C)CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)Oc2ccccc21 ZINC000008711012 132291601 /nfs/dbraw/zinc/29/16/01/132291601.db2.gz WJECXRQWPZDFJL-WCCYLALTSA-N 1 2 443.548 1.738 50 0 IDAALO CCN1C[C@@H](C[N@@H+](C)CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)Oc2ccccc21 ZINC000008711012 132291603 /nfs/dbraw/zinc/29/16/03/132291603.db2.gz WJECXRQWPZDFJL-WCCYLALTSA-N 1 2 443.548 1.738 50 0 IDAALO CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=[NH+]2)cc1 ZINC000008758145 132293279 /nfs/dbraw/zinc/29/32/79/132293279.db2.gz BUIHEPKWFXYKHP-HXUWFJFHSA-N 1 2 434.500 1.650 50 0 IDAALO Cn1c2nnc(CCCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccsc2c1=O ZINC000009431304 132317195 /nfs/dbraw/zinc/31/71/95/132317195.db2.gz UJADVUWBMFEZRS-UHFFFAOYSA-N 1 2 437.529 1.709 50 0 IDAALO C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009446879 132317935 /nfs/dbraw/zinc/31/79/35/132317935.db2.gz KQPBHEVGGXRURJ-MRXNPFEDSA-N 1 2 446.529 1.259 50 0 IDAALO CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000021929622 518407113 /nfs/dbraw/zinc/40/71/13/518407113.db2.gz OOWALLVPIUCGFD-UHFFFAOYSA-N 1 2 435.571 1.964 50 0 IDAALO CC(C)NC(=O)c1cn(CC[NH+]2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)nn1 ZINC000020914628 519718348 /nfs/dbraw/zinc/71/83/48/519718348.db2.gz DMWWBXKGLQQNMO-UHFFFAOYSA-N 1 2 444.967 1.946 50 0 IDAALO CCN(CC)c1ccc2nnc(CCC(=O)NCc3ccc(C[NH+]4CCOCC4)o3)n2n1 ZINC000020530536 520925489 /nfs/dbraw/zinc/92/54/89/520925489.db2.gz XTYIKAWDNSJQFS-UHFFFAOYSA-N 1 2 441.536 1.645 50 0 IDAALO CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(OC)c(C)c2C)CC1 ZINC000012592773 520946219 /nfs/dbraw/zinc/94/62/19/520946219.db2.gz RHKKNUVUMYCTSD-LJQANCHMSA-N 1 2 446.548 1.303 50 0 IDAALO CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(OC)c(C)c2C)CC1 ZINC000012592773 520946223 /nfs/dbraw/zinc/94/62/23/520946223.db2.gz RHKKNUVUMYCTSD-LJQANCHMSA-N 1 2 446.548 1.303 50 0 IDAALO CCOc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000012444784 521164554 /nfs/dbraw/zinc/16/45/54/521164554.db2.gz FEBIQLMGWBDJBZ-UHFFFAOYSA-N 1 2 448.545 1.127 50 0 IDAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000020534277 521485198 /nfs/dbraw/zinc/48/51/98/521485198.db2.gz JBDIJKBQUSFPTP-SFHVURJKSA-N 1 2 425.485 1.821 50 0 IDAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000020534277 521485208 /nfs/dbraw/zinc/48/52/08/521485208.db2.gz JBDIJKBQUSFPTP-SFHVURJKSA-N 1 2 425.485 1.821 50 0 IDAALO CCOC(=O)c1sc(NC(=O)CN2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1C ZINC000022813255 521613333 /nfs/dbraw/zinc/61/33/33/521613333.db2.gz JAAHZMYJUGJTNY-UHFFFAOYSA-N 1 2 436.578 1.802 50 0 IDAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2C)CC1 ZINC000035992923 521739611 /nfs/dbraw/zinc/73/96/11/521739611.db2.gz ZGCMILNDIHTODP-HXUWFJFHSA-N 1 2 443.548 1.937 50 0 IDAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2C)CC1 ZINC000035992923 521739612 /nfs/dbraw/zinc/73/96/12/521739612.db2.gz ZGCMILNDIHTODP-HXUWFJFHSA-N 1 2 443.548 1.937 50 0 IDAALO CCc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)cc1 ZINC000012895492 524006923 /nfs/dbraw/zinc/00/69/23/524006923.db2.gz CCRCDWNICUVYLS-IBGZPJMESA-N 1 2 447.557 1.094 50 0 IDAALO C[C@@H]1CCCCN1C(=O)C[NH+]1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)CC1 ZINC000022916902 524089542 /nfs/dbraw/zinc/08/95/42/524089542.db2.gz VBEWWWCEQXBAIN-MOPGFXCFSA-N 1 2 441.576 1.769 50 0 IDAALO COc1cccc([C@H](NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c2[nH+]ccn2C)c1 ZINC000012628657 524161763 /nfs/dbraw/zinc/16/17/63/524161763.db2.gz PWVDLYYIDNURDH-KRWDZBQOSA-N 1 2 427.486 1.132 50 0 IDAALO COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000021896168 524646247 /nfs/dbraw/zinc/64/62/47/524646247.db2.gz ZSBPQTBPZSFQGC-UHFFFAOYSA-N 1 2 433.530 1.948 50 0 IDAALO Cc1cc(C[NH+]2CCN([C@@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)on1 ZINC000022252585 524697472 /nfs/dbraw/zinc/69/74/72/524697472.db2.gz LJUYMADPPPMMPQ-KRWDZBQOSA-N 1 2 449.577 1.687 50 0 IDAALO COc1ccc(OC)c(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000020758497 524798515 /nfs/dbraw/zinc/79/85/15/524798515.db2.gz TVKUUVFZYVNBMY-GOSISDBHSA-N 1 2 425.445 1.994 50 0 biogenic IDAALO COc1ccc(OC)c(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000020758497 524798524 /nfs/dbraw/zinc/79/85/24/524798524.db2.gz TVKUUVFZYVNBMY-GOSISDBHSA-N 1 2 425.445 1.994 50 0 biogenic IDAALO COc1ccc(OCC[NH+]2CCN(C(=O)CNC(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000021382153 524954998 /nfs/dbraw/zinc/95/49/98/524954998.db2.gz YYPCQEFMBQYBKP-UHFFFAOYSA-N 1 2 433.455 1.926 50 0 IDAALO COc1ccc([C@@H](NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2[nH+]ccn2C)cc1 ZINC000012506903 525193506 /nfs/dbraw/zinc/19/35/06/525193506.db2.gz FIKZQDHKTVXKMS-GOSISDBHSA-N 1 2 427.486 1.132 50 0 IDAALO Cc1ccccc1OCC(=O)NCCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012422805 525278713 /nfs/dbraw/zinc/27/87/13/525278713.db2.gz IFZCOLRSUDVQRO-UHFFFAOYSA-N 1 2 431.558 1.638 50 0 IDAALO Cc1cc2c(cc1S(=O)(=O)N1CC[NH+](Cc3ccccc3)CC1)n(C)c(=O)c(=O)n2C ZINC000020557956 525616637 /nfs/dbraw/zinc/61/66/37/525616637.db2.gz LMSHBDIQOISOSY-UHFFFAOYSA-N 1 2 442.541 1.052 50 0 IDAALO O=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CC[NH+](CCO)CC1 ZINC000020785936 526306607 /nfs/dbraw/zinc/30/66/07/526306607.db2.gz CFIAKQYHPNAYMJ-UHFFFAOYSA-N 1 2 435.572 1.985 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)c1cc2c(nc3ccccn3c2=O)n1Cc1ccccc1 ZINC000020533349 526319530 /nfs/dbraw/zinc/31/95/30/526319530.db2.gz CWFMAHVSOBKHGW-UHFFFAOYSA-N 1 2 431.496 1.760 50 0 IDAALO O=C(C[NH+]1CCC(c2c[nH]c3ccccc32)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000012880369 526730226 /nfs/dbraw/zinc/73/02/26/526730226.db2.gz CJZDWWVWXCKYAQ-IBGZPJMESA-N 1 2 444.601 1.679 50 0 IDAALO O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCC[NH+]1CCOCC1 ZINC000020678645 526874288 /nfs/dbraw/zinc/87/42/88/526874288.db2.gz QGCHOLXQUZMAKK-UHFFFAOYSA-N 1 2 427.574 1.407 50 0 IDAALO NC(=O)c1c2c(sc1NC(=O)CN1CC[NH+](CC(=O)N3CCCCCC3)CC1)CCC2 ZINC000022803669 527020306 /nfs/dbraw/zinc/02/03/06/527020306.db2.gz BEPKJHSIDKCVNP-UHFFFAOYSA-N 1 2 447.605 1.294 50 0 IDAALO Cn1c(=O)c2c(SCC[NH+]3CCOCC3)nc(-c3ccccc3F)nc2n(C)c1=O ZINC000022627739 527024271 /nfs/dbraw/zinc/02/42/71/527024271.db2.gz CGBSSUJWUDPIPC-UHFFFAOYSA-N 1 2 431.493 1.258 50 0 IDAALO O=C(C[C@H]1C(=O)NCC[N@H+]1CCCc1ccccc1)NCc1nnc(-c2ccccc2)[nH]1 ZINC000012480433 527151346 /nfs/dbraw/zinc/15/13/46/527151346.db2.gz IFUWGYOIFUNZRZ-FQEVSTJZSA-N 1 2 432.528 1.911 50 0 IDAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1)NCc1nnc(-c2ccccc2)[nH]1 ZINC000012480433 527151349 /nfs/dbraw/zinc/15/13/49/527151349.db2.gz IFUWGYOIFUNZRZ-FQEVSTJZSA-N 1 2 432.528 1.911 50 0 IDAALO O=C(C[C@H]1C(=O)NCC[N@H+]1CCCc1ccccc1)NCc1nc(-c2ccccc2)n[nH]1 ZINC000012480433 527151354 /nfs/dbraw/zinc/15/13/54/527151354.db2.gz IFUWGYOIFUNZRZ-FQEVSTJZSA-N 1 2 432.528 1.911 50 0 IDAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1)NCc1nc(-c2ccccc2)n[nH]1 ZINC000012480433 527151358 /nfs/dbraw/zinc/15/13/58/527151358.db2.gz IFUWGYOIFUNZRZ-FQEVSTJZSA-N 1 2 432.528 1.911 50 0 IDAALO O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCC[NH+]1CCOCC1 ZINC000020562729 527380345 /nfs/dbraw/zinc/38/03/45/527380345.db2.gz YAYSEJHJBSOMTL-UHFFFAOYSA-N 1 2 448.589 1.654 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000009134623 536868678 /nfs/dbraw/zinc/86/86/78/536868678.db2.gz RFXMENYQOLYYAP-SFHVURJKSA-N 1 2 444.557 1.840 50 0 IDAALO COCCn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000002347378 555770900 /nfs/dbraw/zinc/77/09/00/555770900.db2.gz GSEWPGJRDKBOOP-UHFFFAOYSA-N 1 2 425.533 1.535 50 0 IDAALO CC(C)CN(C[C@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691538 555804646 /nfs/dbraw/zinc/80/46/46/555804646.db2.gz VCYVURNTRAITMQ-FGZHOGPDSA-N 1 2 437.556 1.318 50 0 IDAALO CC(C)CN(C[C@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691538 555804648 /nfs/dbraw/zinc/80/46/48/555804648.db2.gz VCYVURNTRAITMQ-FGZHOGPDSA-N 1 2 437.556 1.318 50 0 IDAALO CC(C)CN(C[C@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691538 555804649 /nfs/dbraw/zinc/80/46/49/555804649.db2.gz VCYVURNTRAITMQ-FGZHOGPDSA-N 1 2 437.556 1.318 50 0 IDAALO O=C(Cc1ccccc1)N1CCC[C@H](C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)C1 ZINC000071892533 555885528 /nfs/dbraw/zinc/88/55/28/555885528.db2.gz YEMAYIHNZSUGJE-HBMCJLEFSA-N 1 2 447.601 1.235 50 0 IDAALO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000013731508 556295803 /nfs/dbraw/zinc/29/58/03/556295803.db2.gz HIGHFYZONSDZFF-HNNXBMFYSA-N 1 2 435.506 1.323 50 0 IDAALO CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000013731508 556295808 /nfs/dbraw/zinc/29/58/08/556295808.db2.gz HIGHFYZONSDZFF-HNNXBMFYSA-N 1 2 435.506 1.323 50 0 IDAALO Cc1ccc(C)c(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccccc2)c1 ZINC000013856380 556320998 /nfs/dbraw/zinc/32/09/98/556320998.db2.gz GUPAFTGGQARCTH-UHFFFAOYSA-N 1 2 431.558 1.947 50 0 IDAALO O=C([C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000032823375 556408046 /nfs/dbraw/zinc/40/80/46/556408046.db2.gz CJAYATVHYPAZTB-PMACEKPBSA-N 1 2 428.533 1.708 50 0 IDAALO COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc(OC)c1OC ZINC000012937718 556416490 /nfs/dbraw/zinc/41/64/90/556416490.db2.gz DMPRVADVLFNZAT-UHFFFAOYSA-N 1 2 449.529 1.901 50 0 IDAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000013096825 556457662 /nfs/dbraw/zinc/45/76/62/556457662.db2.gz VFSNJJZHLUTDIB-UHFFFAOYSA-N 1 2 438.550 1.332 50 0 IDAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)C1CCCCC1 ZINC000013108203 556461693 /nfs/dbraw/zinc/46/16/93/556461693.db2.gz FZBFDVYQRFLKAA-UHFFFAOYSA-N 1 2 437.562 1.654 50 0 IDAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@](C)(CC)[NH+]2CCOCC2)ccc1OC ZINC000029243453 556470574 /nfs/dbraw/zinc/47/05/74/556470574.db2.gz ZJNYWFACRWUWDL-NRFANRHFSA-N 1 2 441.594 1.956 50 0 IDAALO COc1ccccc1[C@@]1(CC(=O)N2CC[NH+](Cc3ccccn3)CC2)CC(=O)N(C)C1=O ZINC000015006421 556481888 /nfs/dbraw/zinc/48/18/88/556481888.db2.gz ZGOAKRVJVMYKDG-DEOSSOPVSA-N 1 2 436.512 1.451 50 0 IDAALO COc1cccc([C@H](NC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)c2[nH+]ccn2C)c1 ZINC000029975718 556487891 /nfs/dbraw/zinc/48/78/91/556487891.db2.gz APMIYYUGUQYLIZ-PMACEKPBSA-N 1 2 432.484 1.755 50 0 IDAALO O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000030219832 556491664 /nfs/dbraw/zinc/49/16/64/556491664.db2.gz PXBBWOBLOOTBEX-XMMPIXPASA-N 1 2 429.480 1.941 50 0 IDAALO COC(=O)[C@@H]([NH3+])Cc1cc(I)c(O)c(I)c1 ZINC000015119189 556504958 /nfs/dbraw/zinc/50/49/58/556504958.db2.gz TWUDQOSVGDGRHW-QMMMGPOBSA-N 1 2 447.010 1.644 50 0 IDAALO Cn1cc[nH+]c1[C@H](NC(=O)CCn1cnc2c(cnn2C)c1=O)c1ccc(Cl)cc1 ZINC000032881944 556508511 /nfs/dbraw/zinc/50/85/11/556508511.db2.gz LPRUVGXNBJCGLA-QGZVFWFLSA-N 1 2 425.880 1.813 50 0 IDAALO CS(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)c1cc(C(F)(F)F)ccc1Cl ZINC000013566578 556519560 /nfs/dbraw/zinc/51/95/60/556519560.db2.gz OSTNUWKDJCBUKM-UHFFFAOYSA-N 1 2 443.875 1.573 50 0 IDAALO CNC(=O)Nc1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000015415545 556526910 /nfs/dbraw/zinc/52/69/10/556526910.db2.gz CEPONMZLWLCCDN-KRWDZBQOSA-N 1 2 437.460 1.728 50 0 biogenic IDAALO CNC(=O)Nc1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000015415545 556526911 /nfs/dbraw/zinc/52/69/11/556526911.db2.gz CEPONMZLWLCCDN-KRWDZBQOSA-N 1 2 437.460 1.728 50 0 biogenic IDAALO COC(=O)[C@@H]1C[C@@H](O)[C@@H]([NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1 ZINC000072309039 556568758 /nfs/dbraw/zinc/56/87/58/556568758.db2.gz ANSXJSKGSIRSQD-VBNZEHGJSA-N 1 2 447.351 1.068 50 0 IDAALO O=C(C[N@@H+]1CCC[C@H]1c1ccccn1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000072311929 556593627 /nfs/dbraw/zinc/59/36/27/556593627.db2.gz PKKAKMZIQUPEFM-FQEVSTJZSA-N 1 2 430.530 1.878 50 0 IDAALO O=C(C[N@H+]1CCC[C@H]1c1ccccn1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000072311929 556593628 /nfs/dbraw/zinc/59/36/28/556593628.db2.gz PKKAKMZIQUPEFM-FQEVSTJZSA-N 1 2 430.530 1.878 50 0 IDAALO COc1cc(C(=O)N2CCC(CC(=O)NCC[NH+]3CCOCC3)CC2)cc(OC)c1OC ZINC000032974284 556596519 /nfs/dbraw/zinc/59/65/19/556596519.db2.gz FCELUFMROSQPJB-UHFFFAOYSA-N 1 2 449.548 1.403 50 0 IDAALO O=C(COc1ccc(Br)cc1)N1CC[NH+](CCNC(=O)c2ccncc2)CC1 ZINC000016475151 556610384 /nfs/dbraw/zinc/61/03/84/556610384.db2.gz DJOHQCWXXFDHJJ-UHFFFAOYSA-N 1 2 447.333 1.797 50 0 IDAALO O=C(C[C@@H]1NC(=O)N(c2ccccc2)C1=O)Nc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000409415063 556641708 /nfs/dbraw/zinc/64/17/08/556641708.db2.gz SGGLRVQWCBKJAO-FQEVSTJZSA-N 1 2 438.484 1.851 50 0 IDAALO C[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O ZINC000017112714 556667770 /nfs/dbraw/zinc/66/77/70/556667770.db2.gz JLFDJTZWVFZXQU-HNNXBMFYSA-N 1 2 436.468 1.324 50 0 IDAALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000058161338 556765198 /nfs/dbraw/zinc/76/51/98/556765198.db2.gz CDRGKAWBFHOCBD-UHFFFAOYSA-N 1 2 444.557 1.937 50 0 IDAALO CC1CCC2(CC1)NC(=O)N(CC(=O)N(CC[NH+]1CCOCC1)c1ccccc1)C2=O ZINC000058161559 556765566 /nfs/dbraw/zinc/76/55/66/556765566.db2.gz HXLQSBOPQFBFCV-UHFFFAOYSA-N 1 2 428.533 1.853 50 0 IDAALO COc1ccc(C[NH+]2CCN(c3ncc(S(N)(=O)=O)s3)CC2)c(OC)c1OC ZINC000058175036 556769070 /nfs/dbraw/zinc/76/90/70/556769070.db2.gz RHTTVOBMROGEQP-UHFFFAOYSA-N 1 2 428.536 1.139 50 0 IDAALO O=C(Nc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)c1)c1ccco1 ZINC000058218540 556773179 /nfs/dbraw/zinc/77/31/79/556773179.db2.gz OSOODBQNWGJYHG-MSOLQXFVSA-N 1 2 431.514 1.913 50 0 IDAALO COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC2CC[NH+](CC(N)=O)CC2)c1 ZINC000010657407 556775555 /nfs/dbraw/zinc/77/55/55/556775555.db2.gz FCGNAZYBWWXOQX-UHFFFAOYSA-N 1 2 446.529 1.176 50 0 IDAALO Cn1cc[nH+]c1[C@H](NC(=O)CNS(=O)(=O)c1ccc2c(c1)COC2)c1ccccc1 ZINC000058289347 556777509 /nfs/dbraw/zinc/77/75/09/556777509.db2.gz CPAGWGKDJJIYQE-HXUWFJFHSA-N 1 2 426.498 1.634 50 0 IDAALO O=C(NCC[NH+]1CCN(c2ncccn2)CC1)Nc1cc(Cl)ccc1N1CCOCC1 ZINC000059337561 556798250 /nfs/dbraw/zinc/79/82/50/556798250.db2.gz QXTPTDRKHKWMAA-UHFFFAOYSA-N 1 2 445.955 1.910 50 0 IDAALO C[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccccc1)S(C)(=O)=O ZINC000019681136 556841643 /nfs/dbraw/zinc/84/16/43/556841643.db2.gz WIWQHUCOZPKSOP-KRWDZBQOSA-N 1 2 445.541 1.914 50 0 IDAALO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000019809682 556918585 /nfs/dbraw/zinc/91/85/85/556918585.db2.gz QDBSMIQJRGEAFP-GOSISDBHSA-N 1 2 434.562 1.564 50 0 IDAALO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)NCc1ccccc1 ZINC000019817489 556920227 /nfs/dbraw/zinc/92/02/27/556920227.db2.gz YKJHBWYNMPHPSN-OAQYLSRUSA-N 1 2 433.512 1.963 50 0 IDAALO O=C(c1ccccc1)C1CCN(C(=O)[C@@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000019835989 556928118 /nfs/dbraw/zinc/92/81/18/556928118.db2.gz IOZRPEZZMMNFKK-OAQYLSRUSA-N 1 2 427.545 1.679 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 ZINC000019860576 556932784 /nfs/dbraw/zinc/93/27/84/556932784.db2.gz HWLTWWFMBQRUEX-KRWDZBQOSA-N 1 2 429.970 1.330 50 0 IDAALO COCc1c(C(=O)NCC[NH+]2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 ZINC000019939082 556953098 /nfs/dbraw/zinc/95/30/98/556953098.db2.gz GAFCRGZRWZNLNT-UHFFFAOYSA-N 1 2 448.527 1.636 50 0 IDAALO CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CC[NH+](C)CC3)n2C)cc1 ZINC000019991394 556957180 /nfs/dbraw/zinc/95/71/80/556957180.db2.gz GEJNDTPEAVOMKO-UHFFFAOYSA-N 1 2 432.550 1.261 50 0 IDAALO COc1ccc(-n2c(=O)c(C(=O)NCCC[NH+]3CCOCC3)cc3c2CCCC3=O)cc1 ZINC000020026803 556967343 /nfs/dbraw/zinc/96/73/43/556967343.db2.gz LIABPSCVOUKORX-UHFFFAOYSA-N 1 2 439.512 1.817 50 0 IDAALO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@@H+](Cc1cn(C)nc1C)CC2 ZINC000020206087 556998178 /nfs/dbraw/zinc/99/81/78/556998178.db2.gz SBTYLJXMEPVLBY-UHFFFAOYSA-N 1 2 441.557 1.949 50 0 IDAALO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@H+](Cc1cn(C)nc1C)CC2 ZINC000020206087 556998180 /nfs/dbraw/zinc/99/81/80/556998180.db2.gz SBTYLJXMEPVLBY-UHFFFAOYSA-N 1 2 441.557 1.949 50 0 IDAALO O=C(Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1)NCCCn1cc[nH+]c1 ZINC000023142178 557024740 /nfs/dbraw/zinc/02/47/40/557024740.db2.gz IXCMRVMOLBPEQJ-UHFFFAOYSA-N 1 2 428.518 1.487 50 0 IDAALO C[C@@H]1CN(c2ccc(CNC(=O)NCc3ccc(N4CCO[C@@H](C)C4)nc3)c[nH+]2)CCO1 ZINC000048287977 557053700 /nfs/dbraw/zinc/05/37/00/557053700.db2.gz GAMWQFGQIWCWQN-HDICACEKSA-N 1 2 440.548 1.926 50 0 IDAALO C[C@@H]1CN(c2ccc(CNC(=O)NCc3ccc(N4CCO[C@@H](C)C4)[nH+]c3)cn2)CCO1 ZINC000048287977 557053702 /nfs/dbraw/zinc/05/37/02/557053702.db2.gz GAMWQFGQIWCWQN-HDICACEKSA-N 1 2 440.548 1.926 50 0 IDAALO CCOC(=O)CNC(=O)N1CC[NH+](CCn2c3ncccc3nc2C(F)(F)F)CC1 ZINC000033281963 557067747 /nfs/dbraw/zinc/06/77/47/557067747.db2.gz LFTRMSMRKUHLLU-UHFFFAOYSA-N 1 2 428.415 1.340 50 0 IDAALO O=C(NCc1cnc(-c2ccccc2)s1)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000023153369 557069862 /nfs/dbraw/zinc/06/98/62/557069862.db2.gz ZKOBKBXKLNILJK-GOSISDBHSA-N 1 2 428.558 1.997 50 0 IDAALO Cc1c(NC(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000023187611 557071831 /nfs/dbraw/zinc/07/18/31/557071831.db2.gz XKCDIABTQQAVKQ-UHFFFAOYSA-N 1 2 448.527 1.947 50 0 IDAALO Cc1ccc(OC2CCN(C(=O)[C@@H]3CCC(=O)N(CC[NH+]4CCOCC4)C3)CC2)cc1 ZINC000023339413 557085506 /nfs/dbraw/zinc/08/55/06/557085506.db2.gz WZQJHVMFMSIDDZ-HXUWFJFHSA-N 1 2 429.561 1.936 50 0 IDAALO CC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023462787 557093282 /nfs/dbraw/zinc/09/32/82/557093282.db2.gz MCZNHNQDDRTOJZ-INIZCTEOSA-N 1 2 427.534 1.528 50 0 IDAALO C[N@@H+]1CCc2nc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)sc2C1 ZINC000023608558 557101092 /nfs/dbraw/zinc/10/10/92/557101092.db2.gz FGRCLABTHNQPBR-UHFFFAOYSA-N 1 2 445.570 1.931 50 0 IDAALO C[N@H+]1CCc2nc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)sc2C1 ZINC000023608558 557101094 /nfs/dbraw/zinc/10/10/94/557101094.db2.gz FGRCLABTHNQPBR-UHFFFAOYSA-N 1 2 445.570 1.931 50 0 IDAALO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C2)c1C ZINC000085620828 557102504 /nfs/dbraw/zinc/10/25/04/557102504.db2.gz UJJUYMOMWOKKKO-KRWDZBQOSA-N 1 2 434.537 1.109 50 0 IDAALO O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023654071 557103389 /nfs/dbraw/zinc/10/33/89/557103389.db2.gz XTJLFPLQTBKDDF-UHFFFAOYSA-N 1 2 426.517 1.520 50 0 IDAALO O=C(NCC1CCN(c2cccc[nH+]2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CC2 ZINC000049522646 557114479 /nfs/dbraw/zinc/11/44/79/557114479.db2.gz UZMMBNLXNBAFDG-UHFFFAOYSA-N 1 2 433.512 1.888 50 0 IDAALO Nc1[nH]c(=O)[nH]c(=O)c1[C@H](c1cccc(C(F)(F)F)c1)[NH+]1CCN(c2ccccn2)CC1 ZINC000023865291 557121198 /nfs/dbraw/zinc/12/11/98/557121198.db2.gz DLOVJBOOBYJXRP-KRWDZBQOSA-N 1 2 446.433 1.971 50 0 IDAALO Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000023242928 557122224 /nfs/dbraw/zinc/12/22/24/557122224.db2.gz LKBBZGLHTKCORT-UHFFFAOYSA-N 1 2 443.569 1.974 50 0 IDAALO CN(C)C(=O)[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1ccccc1 ZINC000017934838 557129338 /nfs/dbraw/zinc/12/93/38/557129338.db2.gz GTQOPSOKCCWJTD-LJQANCHMSA-N 1 2 434.587 1.939 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)Nc1cccc(C(=O)NC2CC2)c1 ZINC000023257096 557135014 /nfs/dbraw/zinc/13/50/14/557135014.db2.gz PCGYBLJXIJCDPG-UHFFFAOYSA-N 1 2 427.549 1.147 50 0 IDAALO O=C(Nc1cccc(Cn2cc[nH+]c2)c1)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000025179760 557199000 /nfs/dbraw/zinc/19/90/00/557199000.db2.gz JFRHPKJNDVREII-UHFFFAOYSA-N 1 2 439.497 1.304 50 0 IDAALO O=C(CNC(=O)c1cccc(Br)c1)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000025290719 557202786 /nfs/dbraw/zinc/20/27/86/557202786.db2.gz OMAHEWJPVJIUOG-UHFFFAOYSA-N 1 2 433.306 1.727 50 0 IDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000025515155 557212759 /nfs/dbraw/zinc/21/27/59/557212759.db2.gz PAUYXTMETGDPEO-UHFFFAOYSA-N 1 2 443.569 1.974 50 0 IDAALO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[NH+]1CCC(c2nnc(C3CC3)[nH]2)CC1 ZINC000069947085 557217868 /nfs/dbraw/zinc/21/78/68/557217868.db2.gz WTWIXWZXQAMRMS-CYBMUJFWSA-N 1 2 444.561 1.487 50 0 IDAALO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[NH+]1CCC(c2nc(C3CC3)n[nH]2)CC1 ZINC000069947085 557217873 /nfs/dbraw/zinc/21/78/73/557217873.db2.gz WTWIXWZXQAMRMS-CYBMUJFWSA-N 1 2 444.561 1.487 50 0 IDAALO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[NH+]1CCC(c2n[nH]c(C3CC3)n2)CC1 ZINC000069947085 557217876 /nfs/dbraw/zinc/21/78/76/557217876.db2.gz WTWIXWZXQAMRMS-CYBMUJFWSA-N 1 2 444.561 1.487 50 0 IDAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1)c1ccccc1F ZINC000011665950 557294701 /nfs/dbraw/zinc/29/47/01/557294701.db2.gz QZEZMMRALSILMG-UHFFFAOYSA-N 1 2 447.478 1.512 50 0 IDAALO O=C(CN1CC[NH+]([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1cccc(F)c1 ZINC000084519421 557309556 /nfs/dbraw/zinc/30/95/56/557309556.db2.gz VSGBUCMQTNXSTR-HSZRJFAPSA-N 1 2 440.519 1.982 50 0 IDAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023673364 557371173 /nfs/dbraw/zinc/37/11/73/557371173.db2.gz XIOGUWMMVULMKK-UHFFFAOYSA-N 1 2 442.516 1.704 50 0 IDAALO COc1cc2c(=O)[nH]c3c(C(=O)N4CCN(c5cccc[nH+]5)CC4)nnn3c2cc1OC ZINC000033435963 557397670 /nfs/dbraw/zinc/39/76/70/557397670.db2.gz SPMSEMXFSUXSQZ-UHFFFAOYSA-N 1 2 435.444 1.358 50 0 IDAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccn(C(C)C)n3)cc2)CC1 ZINC000408520967 557413361 /nfs/dbraw/zinc/41/33/61/557413361.db2.gz DCWXDNSZRLTUQY-GOSISDBHSA-N 1 2 449.577 1.794 50 0 IDAALO CCOC(=O)N1CCN(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2F)CC1 ZINC000040155835 557706103 /nfs/dbraw/zinc/70/61/03/557706103.db2.gz GETKABDOPLFBQW-MRXNPFEDSA-N 1 2 425.486 1.257 50 0 IDAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)CC2 ZINC000003418029 562935460 /nfs/dbraw/zinc/93/54/60/562935460.db2.gz DKBYBFAOCSSOEH-UHFFFAOYSA-N 1 2 433.530 1.951 50 0 IDAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)CC2 ZINC000003418029 562935462 /nfs/dbraw/zinc/93/54/62/562935462.db2.gz DKBYBFAOCSSOEH-UHFFFAOYSA-N 1 2 433.530 1.951 50 0 IDAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCCCOc2cccnc2)cc1 ZINC000011938366 562979966 /nfs/dbraw/zinc/97/99/66/562979966.db2.gz SSEKDAVXBHDYSY-OAQYLSRUSA-N 1 2 426.517 1.756 50 0 IDAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCCCOc2cccnc2)cc1 ZINC000011938366 562979968 /nfs/dbraw/zinc/97/99/68/562979968.db2.gz SSEKDAVXBHDYSY-OAQYLSRUSA-N 1 2 426.517 1.756 50 0 IDAALO O=C(NCC[NH+]1CCN(C(=O)c2ccc3nsnc3c2)CC1)c1ccc2c(c1)OCO2 ZINC000044227099 568750173 /nfs/dbraw/zinc/75/01/73/568750173.db2.gz OQVGXLCTJZZZQA-UHFFFAOYSA-N 1 2 439.497 1.608 50 0 IDAALO CC(=O)N[C@@H](CC(C)C)C(=O)N1CCOc2ccc(C[NH+]3CCN(C(C)=O)CC3)cc2C1 ZINC000299788856 568757761 /nfs/dbraw/zinc/75/77/61/568757761.db2.gz WNOJAAZOKUMSHX-QFIPXVFZSA-N 1 2 444.576 1.623 50 0 IDAALO O=C(CCCn1nnc2ccccc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000035213209 568842717 /nfs/dbraw/zinc/84/27/17/568842717.db2.gz ITEJHYOAFACITD-UHFFFAOYSA-N 1 2 435.484 1.645 50 0 IDAALO O=C(NCCn1nc(-c2cccs2)ccc1=O)C1CN(c2cc(-n3cc[nH+]c3)ncn2)C1 ZINC000575608116 568878467 /nfs/dbraw/zinc/87/84/67/568878467.db2.gz DNVVMPVMNMYYKR-UHFFFAOYSA-N 1 2 448.512 1.200 50 0 IDAALO Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CC[NH+](Cc5ccccn5)CC4)C3)ncn2)n1 ZINC000575609718 568878885 /nfs/dbraw/zinc/87/88/85/568878885.db2.gz OMJIUDURQZZFKS-UHFFFAOYSA-N 1 2 432.532 1.455 50 0 IDAALO Cn1c(=O)n(C2CC[NH+](CC(=O)Nc3ccc4c(c3)OCCO4)CC2)nc1C(F)(F)F ZINC000575615281 568881328 /nfs/dbraw/zinc/88/13/28/568881328.db2.gz NGLUSCSZSOGWBX-UHFFFAOYSA-N 1 2 441.410 1.647 50 0 IDAALO CCOC[C@@H](O)C[N@H+](CCCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036206686 568972761 /nfs/dbraw/zinc/97/27/61/568972761.db2.gz FMLBKVRXFIVWFD-AWEZNQCLSA-N 1 2 441.550 1.706 50 0 IDAALO CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036206686 568972762 /nfs/dbraw/zinc/97/27/62/568972762.db2.gz FMLBKVRXFIVWFD-AWEZNQCLSA-N 1 2 441.550 1.706 50 0 IDAALO O=C(Cc1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)s1)N1CCOCC1 ZINC000064919871 568985482 /nfs/dbraw/zinc/98/54/82/568985482.db2.gz HCUBSYATVFLSPL-UHFFFAOYSA-N 1 2 436.559 1.055 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CCC3)n2)CC1 ZINC000064946968 568994987 /nfs/dbraw/zinc/99/49/87/568994987.db2.gz UOCKALTYCFIFRI-UHFFFAOYSA-N 1 2 447.517 1.620 50 0 IDAALO CC(=O)N1CCCSc2ccc(S(=O)(=O)NCC[C@H](C)[NH+]3CCOCC3)cc21 ZINC000064952310 568998377 /nfs/dbraw/zinc/99/83/77/568998377.db2.gz FVZIVOVMWORKOS-HNNXBMFYSA-N 1 2 427.592 1.924 50 0 IDAALO CCc1nc2onc(-c3ccc(F)cc3)c2c(OCC(=O)NCC[NH+]2CCOCC2)n1 ZINC000065024920 569090302 /nfs/dbraw/zinc/09/03/02/569090302.db2.gz GFSZDIQFOAVTPV-UHFFFAOYSA-N 1 2 429.452 1.814 50 0 IDAALO O=C1[C@@H]([N@@H+]2CCCN(S(=O)(=O)c3cccc4nsnc43)CC2)CCN1CC1CC1 ZINC000169792370 569105819 /nfs/dbraw/zinc/10/58/19/569105819.db2.gz QFYPMARIZWKJDZ-INIZCTEOSA-N 1 2 435.575 1.399 50 0 IDAALO O=C1[C@@H]([N@H+]2CCCN(S(=O)(=O)c3cccc4nsnc43)CC2)CCN1CC1CC1 ZINC000169792370 569105820 /nfs/dbraw/zinc/10/58/20/569105820.db2.gz QFYPMARIZWKJDZ-INIZCTEOSA-N 1 2 435.575 1.399 50 0 IDAALO NC(=O)c1ccc(NC(=O)C2CCN(c3cc(N4CCSCC4)nc[nH+]3)CC2)cc1 ZINC000065237080 569119645 /nfs/dbraw/zinc/11/96/45/569119645.db2.gz GEAZFXKVTJUHTK-UHFFFAOYSA-N 1 2 426.546 1.984 50 0 IDAALO NC(=O)c1ccc(NC(=O)C2CCN(c3cc(N4CCSCC4)[nH+]cn3)CC2)cc1 ZINC000065237080 569119647 /nfs/dbraw/zinc/11/96/47/569119647.db2.gz GEAZFXKVTJUHTK-UHFFFAOYSA-N 1 2 426.546 1.984 50 0 IDAALO O=C(C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000036585725 569120126 /nfs/dbraw/zinc/12/01/26/569120126.db2.gz XTANPKPPKHKTDV-MRXNPFEDSA-N 1 2 437.456 1.174 50 0 IDAALO CCc1ccccc1S(=O)(=O)N1CC[NH+]([C@]2(CC)CCN(S(C)(=O)=O)C2)CC1 ZINC000065292217 569130731 /nfs/dbraw/zinc/13/07/31/569130731.db2.gz FHIWXTPBTGKDBI-LJQANCHMSA-N 1 2 429.608 1.369 50 0 IDAALO CN(CC(=O)N(CCC[NH+]1CCOCC1)c1nc2c(cccc2F)s1)S(C)(=O)=O ZINC000036707108 569134720 /nfs/dbraw/zinc/13/47/20/569134720.db2.gz XFXDFXHUZWLNRB-UHFFFAOYSA-N 1 2 444.554 1.382 50 0 IDAALO O=S(=O)(CCNC(=S)Nc1ccc(F)cc1F)N1CCN(c2cccc[nH+]2)CC1 ZINC000036847253 569138460 /nfs/dbraw/zinc/13/84/60/569138460.db2.gz XQPYOEDVUOUGTD-UHFFFAOYSA-N 1 2 441.529 1.798 50 0 IDAALO O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000065590308 569139985 /nfs/dbraw/zinc/13/99/85/569139985.db2.gz YSVONJXWRUZMKI-LQGOSWMKSA-N 1 2 431.558 1.360 50 0 IDAALO COc1ccccc1[C@@H](CNS(=O)(=O)C[C@@H]1CCCS(=O)(=O)C1)[NH+]1CCCC1 ZINC000253427636 569267499 /nfs/dbraw/zinc/26/74/99/569267499.db2.gz GIMCDWLYYGITRR-SJLPKXTDSA-N 1 2 430.592 1.576 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@H]3CCN(CCOC)C3=O)CC2)cc1 ZINC000225328879 569289805 /nfs/dbraw/zinc/28/98/05/569289805.db2.gz FKCWAMKKOGCSNB-IBGZPJMESA-N 1 2 425.551 1.029 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CCC[N@H+]([C@H]3CCN(CCOC)C3=O)CC2)cc1 ZINC000225328879 569289806 /nfs/dbraw/zinc/28/98/06/569289806.db2.gz FKCWAMKKOGCSNB-IBGZPJMESA-N 1 2 425.551 1.029 50 0 IDAALO CC(C)(C)C(=O)Nc1ccc(-n2cccc(C(=O)NCC[NH+]3CCOCC3)c2=O)cc1 ZINC000013358986 569313874 /nfs/dbraw/zinc/31/38/74/569313874.db2.gz MYRDRGBKQHHBGT-UHFFFAOYSA-N 1 2 426.517 1.884 50 0 IDAALO COc1ccc(OCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000013371586 569315099 /nfs/dbraw/zinc/31/50/99/569315099.db2.gz NCZUPWRMWNIPIW-OALUTQOASA-N 1 2 443.518 1.442 50 0 IDAALO C[C@H](C(=O)N1CCCCC1)[NH+]1CCN(c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1 ZINC000079106145 569325882 /nfs/dbraw/zinc/32/58/82/569325882.db2.gz KOWSABZZAQHFPB-QGZVFWFLSA-N 1 2 435.532 1.632 50 0 IDAALO COc1ccc(OC)c(-c2cc(C(=O)NC3CC[NH+]([C@@H]4CCS(=O)(=O)C4)CC3)[nH]n2)c1 ZINC000390830023 569354207 /nfs/dbraw/zinc/35/42/07/569354207.db2.gz IFEXMJLOBXROQX-OAHLLOKOSA-N 1 2 448.545 1.475 50 0 IDAALO COc1ccc(C(=O)NCCNC(=O)C(C)(C)[NH+]2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000095398694 569363693 /nfs/dbraw/zinc/36/36/93/569363693.db2.gz LJBSJHNUWMFXCB-UHFFFAOYSA-N 1 2 448.564 1.873 50 0 IDAALO CCCNC(=O)CN(C)C(=O)CN(CC[NH+]1CCN(c2cccc(C)c2)CC1)CC1CC1 ZINC000095456043 569368739 /nfs/dbraw/zinc/36/87/39/569368739.db2.gz UTFQHULJJZIBME-UHFFFAOYSA-N 1 2 443.636 1.814 50 0 IDAALO C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=S)n(C[C@H]2CCCO2)c3=O)CC1 ZINC000020643858 569374869 /nfs/dbraw/zinc/37/48/69/569374869.db2.gz BUNSPWQOMVOLRY-QGZVFWFLSA-N 1 2 445.589 1.232 50 0 IDAALO CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=S)n(C[C@H]2CCCO2)c3=O)CC1 ZINC000020643858 569374870 /nfs/dbraw/zinc/37/48/70/569374870.db2.gz BUNSPWQOMVOLRY-QGZVFWFLSA-N 1 2 445.589 1.232 50 0 IDAALO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095976441 569377598 /nfs/dbraw/zinc/37/75/98/569377598.db2.gz HVMJYAMZRJZRAJ-SFHVURJKSA-N 1 2 449.533 1.042 50 0 IDAALO CN(Cc1ccc(OC(F)F)cc1)C(=O)C[NH+]1CCC(N2CCS(=O)(=O)CC2)CC1 ZINC000095996029 569378714 /nfs/dbraw/zinc/37/87/14/569378714.db2.gz OYAXAYNKTWSTKB-UHFFFAOYSA-N 1 2 445.532 1.441 50 0 IDAALO COCCN1CC[C@@H]([N@H+]2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1=O ZINC000097078186 569403124 /nfs/dbraw/zinc/40/31/24/569403124.db2.gz FGGNOYOKLFSOGA-HXUWFJFHSA-N 1 2 437.606 1.864 50 0 IDAALO COCCN1CC[C@@H]([N@@H+]2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1=O ZINC000097078186 569403123 /nfs/dbraw/zinc/40/31/23/569403123.db2.gz FGGNOYOKLFSOGA-HXUWFJFHSA-N 1 2 437.606 1.864 50 0 IDAALO O=C(NCc1ccccn1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945239 569428057 /nfs/dbraw/zinc/42/80/57/569428057.db2.gz PWDYNAAHJYWPBZ-NRFANRHFSA-N 1 2 433.512 1.971 50 0 IDAALO CNC(=O)NC(=O)[C@H](c1ccccc1)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000057611568 569440185 /nfs/dbraw/zinc/44/01/85/569440185.db2.gz RMCJSVVQLDVIJS-KRWDZBQOSA-N 1 2 436.559 1.688 50 0 IDAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)Cn2cnc3ccccc32)C[C@H](C)O1 ZINC000038483733 569462746 /nfs/dbraw/zinc/46/27/46/569462746.db2.gz QGPBOHSFNJALKF-IYBDPMFKSA-N 1 2 434.504 1.606 50 0 IDAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3cccc(OC)c3)C2C(=O)OC)CC1 ZINC000067287809 569467332 /nfs/dbraw/zinc/46/73/32/569467332.db2.gz QDDSTWUPBOBQLJ-LJQANCHMSA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)C1CC[NH+](CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)CC1 ZINC000067287809 569467333 /nfs/dbraw/zinc/46/73/33/569467333.db2.gz QDDSTWUPBOBQLJ-LJQANCHMSA-N 1 2 431.489 1.751 50 0 IDAALO O=C(NCCCn1cc[nH+]c1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009060290 569499393 /nfs/dbraw/zinc/49/93/93/569499393.db2.gz QDSJOWQQDIYOIH-AWEZNQCLSA-N 1 2 434.547 1.495 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c(=O)n(C)c1=O ZINC000009579185 569548481 /nfs/dbraw/zinc/54/84/81/569548481.db2.gz CWFHVELIVBJCEZ-HNNXBMFYSA-N 1 2 428.489 1.330 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c(=O)n(C)c1=O ZINC000009579185 569548482 /nfs/dbraw/zinc/54/84/82/569548482.db2.gz CWFHVELIVBJCEZ-HNNXBMFYSA-N 1 2 428.489 1.330 50 0 IDAALO COc1ccc([NH2+]CCCn2c(C)c(C)n3c2nc2c3c(=O)n(C)c(=O)n2C)c(OC)c1 ZINC000009764323 569566734 /nfs/dbraw/zinc/56/67/34/569566734.db2.gz QBCKIHJEHIFECG-UHFFFAOYSA-N 1 2 440.504 1.823 50 0 IDAALO CCCCn1c(C[N@@H+]2CCC[C@@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009953492 569574692 /nfs/dbraw/zinc/57/46/92/569574692.db2.gz UZWGNDXWHOTUIF-QGZVFWFLSA-N 1 2 438.532 1.432 50 0 IDAALO CCCCn1c(C[N@H+]2CCC[C@@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009953492 569574693 /nfs/dbraw/zinc/57/46/93/569574693.db2.gz UZWGNDXWHOTUIF-QGZVFWFLSA-N 1 2 438.532 1.432 50 0 IDAALO NS(=O)(=O)c1ccc(C(=O)Nc2cnc(N3CCN(c4cccc[nH+]4)CC3)nc2)cc1 ZINC000077196650 569586104 /nfs/dbraw/zinc/58/61/04/569586104.db2.gz KFVCZUXJTCDQHC-UHFFFAOYSA-N 1 2 439.501 1.098 50 0 IDAALO C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1)c1ccco1 ZINC000077200672 569586483 /nfs/dbraw/zinc/58/64/83/569586483.db2.gz DOICFYFDVPUMJF-QGZVFWFLSA-N 1 2 427.548 1.791 50 0 IDAALO O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003230388 132262421 /nfs/dbraw/zinc/26/24/21/132262421.db2.gz RCOFLJFUPBVYDY-RMKNXTFCSA-N 1 2 442.541 1.465 50 0 IDAALO C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)NC4=NCCS4)cn1c32 ZINC000008900690 132297407 /nfs/dbraw/zinc/29/74/07/132297407.db2.gz MWLRZKXESMZMGU-GFCCVEGCSA-N 1 2 445.520 1.678 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000009134624 132306267 /nfs/dbraw/zinc/30/62/67/132306267.db2.gz RFXMENYQOLYYAP-GOSISDBHSA-N 1 2 444.557 1.840 50 0 IDAALO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009420061 132316392 /nfs/dbraw/zinc/31/63/92/132316392.db2.gz FSQYNWZAULJGPZ-QGZVFWFLSA-N 1 2 432.521 1.970 50 0 IDAALO O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009882117 132330754 /nfs/dbraw/zinc/33/07/54/132330754.db2.gz XBZYMBGHCVXWRS-UHFFFAOYSA-N 1 2 439.541 1.591 50 0 IDAALO CCN1C[C@H](C[N@H+](C)CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)Oc2ccccc21 ZINC000014094059 132356000 /nfs/dbraw/zinc/35/60/00/132356000.db2.gz AMVSRRDEJHYWFE-INIZCTEOSA-N 1 2 429.521 1.492 50 0 IDAALO CCN1C[C@H](C[N@@H+](C)CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)Oc2ccccc21 ZINC000014094059 132356004 /nfs/dbraw/zinc/35/60/04/132356004.db2.gz AMVSRRDEJHYWFE-INIZCTEOSA-N 1 2 429.521 1.492 50 0 IDAALO CC(C)(C)NC(=O)CN1CCC[N@H+](CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000022790596 518726369 /nfs/dbraw/zinc/72/63/69/518726369.db2.gz GJGXTUBASDWZRY-UHFFFAOYSA-N 1 2 447.536 1.028 50 0 IDAALO CC(C)(C)NC(=O)CN1CCC[N@@H+](CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000022790596 518726378 /nfs/dbraw/zinc/72/63/78/518726378.db2.gz GJGXTUBASDWZRY-UHFFFAOYSA-N 1 2 447.536 1.028 50 0 IDAALO CCC[NH+]1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 ZINC000020510204 519855203 /nfs/dbraw/zinc/85/52/03/519855203.db2.gz HKESBEGHEYZAOF-UHFFFAOYSA-N 1 2 429.926 1.389 50 0 IDAALO CC[N@H+](CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)n(C)c1=O)c1ccccc1 ZINC000035446279 521022244 /nfs/dbraw/zinc/02/22/44/521022244.db2.gz XOHMTNZXOHWGPB-UHFFFAOYSA-N 1 2 437.500 1.586 50 0 IDAALO CC[N@@H+](CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)n(C)c1=O)c1ccccc1 ZINC000035446279 521022251 /nfs/dbraw/zinc/02/22/51/521022251.db2.gz XOHMTNZXOHWGPB-UHFFFAOYSA-N 1 2 437.500 1.586 50 0 IDAALO CCN(CCn1cccn1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1C ZINC000012703353 521183623 /nfs/dbraw/zinc/18/36/23/521183623.db2.gz CSGKXDDMAMCBFP-FQEVSTJZSA-N 1 2 427.549 1.748 50 0 IDAALO CCN(CCn1cccn1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1C ZINC000012703353 521183631 /nfs/dbraw/zinc/18/36/31/521183631.db2.gz CSGKXDDMAMCBFP-FQEVSTJZSA-N 1 2 427.549 1.748 50 0 IDAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000020534280 521484969 /nfs/dbraw/zinc/48/49/69/521484969.db2.gz JBDIJKBQUSFPTP-GOSISDBHSA-N 1 2 425.485 1.821 50 0 IDAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000020534280 521484977 /nfs/dbraw/zinc/48/49/77/521484977.db2.gz JBDIJKBQUSFPTP-GOSISDBHSA-N 1 2 425.485 1.821 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c(=O)[nH]c1=O ZINC000012886040 521630489 /nfs/dbraw/zinc/63/04/89/521630489.db2.gz NKCCUGAQRNLHQQ-UHFFFAOYSA-N 1 2 426.420 1.454 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c(=O)[nH]c1=O ZINC000012886040 521630494 /nfs/dbraw/zinc/63/04/94/521630494.db2.gz NKCCUGAQRNLHQQ-UHFFFAOYSA-N 1 2 426.420 1.454 50 0 IDAALO COC(=O)c1ccc(OC[C@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022783734 522146147 /nfs/dbraw/zinc/14/61/47/522146147.db2.gz VOSPIVDKBBNPDD-LJQANCHMSA-N 1 2 428.485 1.759 50 0 IDAALO C[N@H+](CCCN1CCOCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 ZINC000012433986 522753042 /nfs/dbraw/zinc/75/30/42/522753042.db2.gz GDXUNBQMEHKJCN-FQEVSTJZSA-N 1 2 440.610 1.400 50 0 IDAALO C[N@@H+](CCCN1CCOCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 ZINC000012433986 522753059 /nfs/dbraw/zinc/75/30/59/522753059.db2.gz GDXUNBQMEHKJCN-FQEVSTJZSA-N 1 2 440.610 1.400 50 0 IDAALO CC[C@H]1CN(C(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c2ccccc2O1 ZINC000020902389 523230409 /nfs/dbraw/zinc/23/04/09/523230409.db2.gz BUTOLRQTXKRCGT-IBGZPJMESA-N 1 2 430.549 1.944 50 0 IDAALO COc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2O)cc1 ZINC000020610562 523310146 /nfs/dbraw/zinc/31/01/46/523310146.db2.gz VRXZSLIWMTWQDR-FQEVSTJZSA-N 1 2 434.452 1.965 50 0 biogenic IDAALO C[NH+]1CCN(C(=O)CN2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4cccc(Cl)c43)CC2)CC1 ZINC000020744908 523873584 /nfs/dbraw/zinc/87/35/84/523873584.db2.gz FDOGEZZMAWTIRR-HXUWFJFHSA-N 1 2 433.940 1.339 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCCOc2cccnc2)c(C)c1C ZINC000012303595 524033948 /nfs/dbraw/zinc/03/39/48/524033948.db2.gz OHFPMSJBLDYKGL-FQEVSTJZSA-N 1 2 426.517 1.593 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCCOc2cccnc2)c(C)c1C ZINC000012303595 524033951 /nfs/dbraw/zinc/03/39/51/524033951.db2.gz OHFPMSJBLDYKGL-FQEVSTJZSA-N 1 2 426.517 1.593 50 0 IDAALO C[C@@H]1CCCCN1C(=O)C[NH+]1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)CC1 ZINC000022916915 524088756 /nfs/dbraw/zinc/08/87/56/524088756.db2.gz VBEWWWCEQXBAIN-RTBURBONSA-N 1 2 441.576 1.769 50 0 IDAALO COc1cccc([C@@H](NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c2[nH+]ccn2C)c1 ZINC000012628656 524099533 /nfs/dbraw/zinc/09/95/33/524099533.db2.gz PWVDLYYIDNURDH-QGZVFWFLSA-N 1 2 427.486 1.132 50 0 IDAALO Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)C[NH+]1CCN(C(=O)CN2CCOCC2)CC1 ZINC000022091059 524201668 /nfs/dbraw/zinc/20/16/68/524201668.db2.gz LFWYCBINDQGJBF-NRFANRHFSA-N 1 2 433.593 1.509 50 0 IDAALO C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022783797 524263422 /nfs/dbraw/zinc/26/34/22/524263422.db2.gz MCGFVBXDIUREBC-INIZCTEOSA-N 1 2 428.537 1.203 50 0 IDAALO Cc1cccc(N2CCN(C(=O)CN3CCC[N@H+](CC(=O)NC(C)(C)C)CC3)CC2)c1C ZINC000022809121 524546017 /nfs/dbraw/zinc/54/60/17/524546017.db2.gz QMCZTANYYHSNJK-UHFFFAOYSA-N 1 2 443.636 1.874 50 0 IDAALO Cc1cccc(N2CCN(C(=O)CN3CCC[N@@H+](CC(=O)NC(C)(C)C)CC3)CC2)c1C ZINC000022809121 524546028 /nfs/dbraw/zinc/54/60/28/524546028.db2.gz QMCZTANYYHSNJK-UHFFFAOYSA-N 1 2 443.636 1.874 50 0 IDAALO Cc1cc(C)n2nc(C(=O)OCC(=O)N3CC[NH+](Cc4ccccc4F)CC3)nc2n1 ZINC000022847246 524569057 /nfs/dbraw/zinc/56/90/57/524569057.db2.gz FIHWIEWORRQVRO-UHFFFAOYSA-N 1 2 426.452 1.381 50 0 IDAALO Cc1cccc(NC(=O)c2ccc(=O)n(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2)c1 ZINC000035482033 524659720 /nfs/dbraw/zinc/65/97/20/524659720.db2.gz HLHMRULJLKQUKC-UHFFFAOYSA-N 1 2 446.511 1.938 50 0 IDAALO COc1ccccc1[C@@H](NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)c1[nH+]ccn1C ZINC000012525175 524736645 /nfs/dbraw/zinc/73/66/45/524736645.db2.gz FFTICMKVAZRGGC-HXUWFJFHSA-N 1 2 433.468 1.728 50 0 IDAALO COc1ccc(OC)c(-n2c(=O)[nH]c(=O)c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2O)c1 ZINC000020611697 524794957 /nfs/dbraw/zinc/79/49/57/524794957.db2.gz CCYQHEZAHSACIC-HXUWFJFHSA-N 1 2 434.452 1.965 50 0 biogenic IDAALO COc1ccc(OC)c(-n2c(=O)[nH]c(=O)c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2O)c1 ZINC000020611695 524795416 /nfs/dbraw/zinc/79/54/16/524795416.db2.gz CCYQHEZAHSACIC-FQEVSTJZSA-N 1 2 434.452 1.965 50 0 biogenic IDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1 ZINC000012762739 524827399 /nfs/dbraw/zinc/82/73/99/524827399.db2.gz RNTLKTDFEKPZJS-UHFFFAOYSA-N 1 2 434.518 1.701 50 0 IDAALO C[C@H]1Cn2c3c(nc2N(C2CCCCC2)C1)n(C)c(=O)n(CC[NH+]1CCOCC1)c3=O ZINC000022286988 524999606 /nfs/dbraw/zinc/99/96/06/524999606.db2.gz NKIVMEQHTPGALB-MRXNPFEDSA-N 1 2 430.553 1.018 50 0 IDAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)[C@@H]1COc2ccccc2O1 ZINC000012849628 525035264 /nfs/dbraw/zinc/03/52/64/525035264.db2.gz HZCXVCSWUDMJHL-FQEVSTJZSA-N 1 2 447.513 1.410 50 0 IDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2c(s1)C[N@H+](C)CC2 ZINC000012795876 525548628 /nfs/dbraw/zinc/54/86/28/525548628.db2.gz MUJDJQJBDRTAQD-UHFFFAOYSA-N 1 2 436.559 1.713 50 0 IDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2c(s1)C[N@@H+](C)CC2 ZINC000012795876 525548639 /nfs/dbraw/zinc/54/86/39/525548639.db2.gz MUJDJQJBDRTAQD-UHFFFAOYSA-N 1 2 436.559 1.713 50 0 IDAALO Cc1c(Cl)cccc1N1CCn2c1nc1c2c(=O)n(CC[NH+]2CCOCC2)c(=O)n1C ZINC000020533360 525758985 /nfs/dbraw/zinc/75/89/85/525758985.db2.gz QZOZGHNOORGAAE-UHFFFAOYSA-N 1 2 444.923 1.342 50 0 IDAALO C[C@H](Oc1ccccc1)C(=O)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163907 525954928 /nfs/dbraw/zinc/95/49/28/525954928.db2.gz BWYBHGFRYFBPCI-SFHVURJKSA-N 1 2 432.546 1.507 50 0 IDAALO O=C(NCC[NH+]1CCN(C(=O)c2cc(-c3ccco3)n[nH]2)CC1)c1ccc2c(c1)OCO2 ZINC000042384493 526314573 /nfs/dbraw/zinc/31/45/73/526314573.db2.gz YRPJSHFJFNWURR-UHFFFAOYSA-N 1 2 437.456 1.586 50 0 IDAALO O=C([C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000040087828 526560418 /nfs/dbraw/zinc/56/04/18/526560418.db2.gz XOUVRXOLIIZPFC-WOJBJXKFSA-N 1 2 428.533 1.708 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)NC2CC2)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000022792352 526770078 /nfs/dbraw/zinc/77/00/78/526770078.db2.gz CCKSRSMMOGFUIX-UHFFFAOYSA-N 1 2 435.500 1.923 50 0 IDAALO O=C(C[NH+]1CCN(Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)CC1)N1CCOCC1 ZINC000022793242 526777656 /nfs/dbraw/zinc/77/76/56/526777656.db2.gz ZUDQOSHOCHZTBW-UHFFFAOYSA-N 1 2 443.529 1.221 50 0 IDAALO O=C(COc1ccccc1F)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163215 526991578 /nfs/dbraw/zinc/99/15/78/526991578.db2.gz QABNCZUDYFXDMV-UHFFFAOYSA-N 1 2 436.509 1.258 50 0 IDAALO Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012595213 527066332 /nfs/dbraw/zinc/06/63/32/527066332.db2.gz TYNIQAMBSVHNCV-QZTJIDSGSA-N 1 2 436.603 1.785 50 0 IDAALO Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012595213 527066336 /nfs/dbraw/zinc/06/63/36/527066336.db2.gz TYNIQAMBSVHNCV-QZTJIDSGSA-N 1 2 436.603 1.785 50 0 IDAALO Cn1c2nc3n(c2c(=O)n(CC[NH+]2CCOCC2)c1=O)CCCN3c1ccc(Cl)cc1 ZINC000022239970 527122623 /nfs/dbraw/zinc/12/26/23/527122623.db2.gz HWPAKLLHVHHJEA-UHFFFAOYSA-N 1 2 444.923 1.424 50 0 IDAALO NS(=O)(=O)c1ccc(NC(=O)CCN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000022199783 527314493 /nfs/dbraw/zinc/31/44/93/527314493.db2.gz FWPUATVYDSJXFT-UHFFFAOYSA-N 1 2 444.557 1.415 50 0 IDAALO Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035510750 527532439 /nfs/dbraw/zinc/53/24/39/527532439.db2.gz HEUFLFFPPKUIHL-UHFFFAOYSA-N 1 2 445.531 1.912 50 0 IDAALO CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21 ZINC000009300540 536320292 /nfs/dbraw/zinc/32/02/92/536320292.db2.gz BREGKLTYWTVMID-UHFFFAOYSA-N 1 2 428.514 1.113 50 0 IDAALO CCCNC(=O)C[NH+]1CCN([C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000022921121 556340665 /nfs/dbraw/zinc/34/06/65/556340665.db2.gz LXRQFUPFAJZPIB-JOCHJYFZSA-N 1 2 444.601 1.850 50 0 IDAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1c(C)nn(CC)c1C ZINC000011765282 556349565 /nfs/dbraw/zinc/34/95/65/556349565.db2.gz UCGCSSLIUWFWKO-FQEVSTJZSA-N 1 2 427.549 1.925 50 0 IDAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCc1c(C)nn(CC)c1C ZINC000011765282 556349568 /nfs/dbraw/zinc/34/95/68/556349568.db2.gz UCGCSSLIUWFWKO-FQEVSTJZSA-N 1 2 427.549 1.925 50 0 IDAALO C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)C2=O ZINC000014083874 556363579 /nfs/dbraw/zinc/36/35/79/556363579.db2.gz XZSFQKFDUQHSMP-OSPHWJPCSA-N 1 2 440.544 1.766 50 0 IDAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022927368 556367919 /nfs/dbraw/zinc/36/79/19/556367919.db2.gz OAYUUWMXJXVDTG-LJQANCHMSA-N 1 2 429.565 1.090 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2cn3c(cccc3C)n2)cc1C ZINC000011934799 556377988 /nfs/dbraw/zinc/37/79/88/556377988.db2.gz CXPHKJNHGIAFQB-HXUWFJFHSA-N 1 2 435.528 1.967 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2cn3c(cccc3C)n2)cc1C ZINC000011934799 556377989 /nfs/dbraw/zinc/37/79/89/556377989.db2.gz CXPHKJNHGIAFQB-HXUWFJFHSA-N 1 2 435.528 1.967 50 0 IDAALO O=C(c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012003328 556386019 /nfs/dbraw/zinc/38/60/19/556386019.db2.gz FLYQTZFRNRSAOE-UHFFFAOYSA-N 1 2 434.905 1.764 50 0 IDAALO O=C(CSc1ncccc1C(=O)NCC[NH+]1CCOCC1)Nc1ccc2c(c1)OCO2 ZINC000014200090 556390917 /nfs/dbraw/zinc/39/09/17/556390917.db2.gz VZOAIAJKUBEKER-UHFFFAOYSA-N 1 2 444.513 1.603 50 0 IDAALO COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c2[nH+]ccn2C)c1 ZINC000032848068 556430644 /nfs/dbraw/zinc/43/06/44/556430644.db2.gz YSXYDCQTGWEHCC-SFHVURJKSA-N 1 2 443.485 1.675 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[C@H](C(=O)Nc4ccccc4)C3)nc2)CC1 ZINC000032853568 556432207 /nfs/dbraw/zinc/43/22/07/556432207.db2.gz NDBNFKCAKLTVRI-SFHVURJKSA-N 1 2 443.573 1.873 50 0 IDAALO Cn1cc(C[N@@H+]2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 ZINC000014744651 556440354 /nfs/dbraw/zinc/44/03/54/556440354.db2.gz ZSFACKUBOLRVGW-FGZHOGPDSA-N 1 2 429.524 1.841 50 0 IDAALO Cn1cc(C[N@H+]2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 ZINC000014744651 556440356 /nfs/dbraw/zinc/44/03/56/556440356.db2.gz ZSFACKUBOLRVGW-FGZHOGPDSA-N 1 2 429.524 1.841 50 0 IDAALO CCN(CC)C(=O)CO[C@H]1CN(Cc2[nH]cc[nH+]2)CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000014748495 556442395 /nfs/dbraw/zinc/44/23/95/556442395.db2.gz TWAXBLKFEQBZCF-FQEVSTJZSA-N 1 2 443.548 1.516 50 0 IDAALO CCN(Cc1ccc(Br)s1)C(=O)C[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000032865307 556450420 /nfs/dbraw/zinc/45/04/20/556450420.db2.gz NVGGJKYJWFEDHG-UHFFFAOYSA-N 1 2 438.413 1.873 50 0 IDAALO C[C@H](O)CNc1[nH+]c2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000028914708 556463842 /nfs/dbraw/zinc/46/38/42/556463842.db2.gz WXZPAOVYWOKXMO-AWEZNQCLSA-N 1 2 431.518 1.718 50 0 IDAALO COc1ccc(CN(C)C(=O)[C@@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)c2cccnc12 ZINC000014979612 556470204 /nfs/dbraw/zinc/47/02/04/556470204.db2.gz JJLQHVZLCSWUAC-LJQANCHMSA-N 1 2 440.544 1.773 50 0 IDAALO Cc1nonc1CC(=O)N1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000015075393 556498930 /nfs/dbraw/zinc/49/89/30/556498930.db2.gz JWZRXCHHMXBPRO-GOSISDBHSA-N 1 2 426.521 1.683 50 0 IDAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000013296289 556501836 /nfs/dbraw/zinc/50/18/36/556501836.db2.gz ILHARJDHIPSJBM-WCQYABFASA-N 1 2 435.506 1.739 50 0 IDAALO CC(C)c1nc(CC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cs1 ZINC000032718158 556509694 /nfs/dbraw/zinc/50/96/94/556509694.db2.gz NAKZIBWKSBYRDI-UHFFFAOYSA-N 1 2 437.591 1.472 50 0 IDAALO CC(C)[C@H](NC(=O)C[NH+]1CCC(NS(C)(=O)=O)CC1)c1ccc2c(c1)OCCCO2 ZINC000015524960 556533129 /nfs/dbraw/zinc/53/31/29/556533129.db2.gz AWDRUJGHRRSQJV-NRFANRHFSA-N 1 2 439.578 1.675 50 0 IDAALO Cc1nn(-c2ccc(C)cc2)c2c1nc(CCC(=O)NCC[NH+]1CCOCC1)c(=O)n2C ZINC000015779879 556551167 /nfs/dbraw/zinc/55/11/67/556551167.db2.gz JYWATYZUXIJIHX-UHFFFAOYSA-N 1 2 438.532 1.117 50 0 IDAALO COC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000016030071 556576790 /nfs/dbraw/zinc/57/67/90/556576790.db2.gz PLROOIZZXLNFSK-IAGOWNOFSA-N 1 2 434.518 1.658 50 0 IDAALO COC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000016030071 556576792 /nfs/dbraw/zinc/57/67/92/556576792.db2.gz PLROOIZZXLNFSK-IAGOWNOFSA-N 1 2 434.518 1.658 50 0 IDAALO CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCC(C)(C)[NH+]2CCOCC2)c1 ZINC000032971746 556589643 /nfs/dbraw/zinc/58/96/43/556589643.db2.gz PYUIMMJNWDCUDL-UHFFFAOYSA-N 1 2 438.594 1.378 50 0 IDAALO COc1ccc([C@@H](NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c2[nH+]ccn2C)cc1 ZINC000016475821 556610416 /nfs/dbraw/zinc/61/04/16/556610416.db2.gz ROUPUAUQEBFNMN-GOSISDBHSA-N 1 2 425.489 1.889 50 0 IDAALO COc1cccc(-n2c(O)c([C@@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)c1 ZINC000016994781 556652471 /nfs/dbraw/zinc/65/24/71/556652471.db2.gz ORSJLFFXTGOHRE-LJQANCHMSA-N 1 2 425.441 1.492 50 0 biogenic IDAALO NC(=O)C[N@@H+]1CCCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 ZINC000072313457 556693485 /nfs/dbraw/zinc/69/34/85/556693485.db2.gz HXAWULDNDCWGSZ-UHFFFAOYSA-N 1 2 444.557 1.546 50 0 IDAALO NC(=O)C[N@H+]1CCCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 ZINC000072313457 556693486 /nfs/dbraw/zinc/69/34/86/556693486.db2.gz HXAWULDNDCWGSZ-UHFFFAOYSA-N 1 2 444.557 1.546 50 0 IDAALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCN(C(=O)NC)C1 ZINC000065292103 556706790 /nfs/dbraw/zinc/70/67/90/556706790.db2.gz XUNHMTJVRLRQFC-SFHVURJKSA-N 1 2 432.949 1.979 50 0 IDAALO O=C1c2ccccc2C(=O)N1CCN1CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000019228131 556717442 /nfs/dbraw/zinc/71/74/42/556717442.db2.gz REXXZWXXIILZEH-UHFFFAOYSA-N 1 2 432.480 1.196 50 0 IDAALO O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000072329671 556727407 /nfs/dbraw/zinc/72/74/07/556727407.db2.gz WSNBBENRVFNZNY-UHFFFAOYSA-N 1 2 445.483 1.807 50 0 IDAALO O=C(Nc1cccc(C[NH+]2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000057996285 556751666 /nfs/dbraw/zinc/75/16/66/556751666.db2.gz XWWISSLKLOUZRO-UHFFFAOYSA-N 1 2 445.541 1.792 50 0 IDAALO O=S(=O)(NCCC[NH+]1CCN(c2ncccn2)CC1)c1ccc(Cl)nc1Cl ZINC000058084688 556757131 /nfs/dbraw/zinc/75/71/31/556757131.db2.gz SXMYPLDCVRFJLA-UHFFFAOYSA-N 1 2 431.349 1.669 50 0 IDAALO Cn1nc(C(=O)OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c2ccccc2c1=O ZINC000058157322 556763010 /nfs/dbraw/zinc/76/30/10/556763010.db2.gz IODNJMIZQKGNAF-UHFFFAOYSA-N 1 2 436.468 1.561 50 0 IDAALO O=C(Nc1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCCC2)c1)c1ccco1 ZINC000058218543 556773278 /nfs/dbraw/zinc/77/32/78/556773278.db2.gz OSOODBQNWGJYHG-ZWKOTPCHSA-N 1 2 431.514 1.913 50 0 IDAALO O=C(NCc1cccc(OCC[NH+]2CCOCC2)c1)N1CCN(c2ncccn2)CC1 ZINC000060103846 556806544 /nfs/dbraw/zinc/80/65/44/556806544.db2.gz RLFVWAJPDNKSSU-UHFFFAOYSA-N 1 2 426.521 1.219 50 0 IDAALO Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996723 556839173 /nfs/dbraw/zinc/83/91/73/556839173.db2.gz KZDSPHMAVAOPBK-UHFFFAOYSA-N 1 2 436.578 1.802 50 0 IDAALO COc1cccc(CNC(=O)C[N@@H+]2CCc3[nH]c4cc5c(cc4c(=O)c3C2)OCCO5)c1 ZINC000033129305 556868454 /nfs/dbraw/zinc/86/84/54/556868454.db2.gz FOPNSEMDJZZDOZ-UHFFFAOYSA-N 1 2 435.480 1.982 50 0 IDAALO COc1cccc(CNC(=O)C[N@H+]2CCc3[nH]c4cc5c(cc4c(=O)c3C2)OCCO5)c1 ZINC000033129305 556868458 /nfs/dbraw/zinc/86/84/58/556868458.db2.gz FOPNSEMDJZZDOZ-UHFFFAOYSA-N 1 2 435.480 1.982 50 0 IDAALO Cc1ccc(-c2nnc3ccc(N4CCC(C(=O)NCC[NH+]5CCOCC5)CC4)nn32)cc1 ZINC000033260297 556897147 /nfs/dbraw/zinc/89/71/47/556897147.db2.gz BVPQRLKOTOTNNM-UHFFFAOYSA-N 1 2 449.559 1.765 50 0 IDAALO CC1CC[NH+](Cc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)o2)CC1 ZINC000019897544 556940667 /nfs/dbraw/zinc/94/06/67/556940667.db2.gz BYAMLIXGTQDTAB-UHFFFAOYSA-N 1 2 425.536 1.680 50 0 IDAALO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000019909000 556942761 /nfs/dbraw/zinc/94/27/61/556942761.db2.gz FJCATROPVYSDER-IBGZPJMESA-N 1 2 433.530 1.391 50 0 IDAALO Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)c1 ZINC000020059889 556975856 /nfs/dbraw/zinc/97/58/56/556975856.db2.gz YRXJGRAVQYIBSQ-UHFFFAOYSA-N 1 2 438.532 1.388 50 0 IDAALO CN(Cc1cc(-c2ccccc2)no1)C(=O)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020294823 557006343 /nfs/dbraw/zinc/00/63/43/557006343.db2.gz ROFCFJIHGZRUGX-IBGZPJMESA-N 1 2 426.517 1.871 50 0 IDAALO O=C(NCc1ccccn1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190316 557035597 /nfs/dbraw/zinc/03/55/97/557035597.db2.gz VQLVFYVVDTWNMJ-HSZRJFAPSA-N 1 2 444.539 1.773 50 0 IDAALO C[C@@H]1CN(c2ccc(CNC(=O)NCc3ccc(N4CCO[C@H](C)C4)[nH+]c3)cn2)CCO1 ZINC000048287975 557053551 /nfs/dbraw/zinc/05/35/51/557053551.db2.gz GAMWQFGQIWCWQN-QZTJIDSGSA-N 1 2 440.548 1.926 50 0 IDAALO O=S(=O)(NCCNc1cc(N2CCOCC2)nc[nH+]1)c1cccc(C(F)(F)F)c1 ZINC000082230629 557061926 /nfs/dbraw/zinc/06/19/26/557061926.db2.gz WFRPAWOQDFDCKC-UHFFFAOYSA-N 1 2 431.440 1.722 50 0 IDAALO O=S(=O)(NCCNc1cc(N2CCOCC2)[nH+]cn1)c1cccc(C(F)(F)F)c1 ZINC000082230629 557061928 /nfs/dbraw/zinc/06/19/28/557061928.db2.gz WFRPAWOQDFDCKC-UHFFFAOYSA-N 1 2 431.440 1.722 50 0 IDAALO Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C2)c(C)c1C(=O)OC(C)C ZINC000085621513 557103257 /nfs/dbraw/zinc/10/32/57/557103257.db2.gz TZJSNPXLYVOHFN-SFHVURJKSA-N 1 2 448.564 1.497 50 0 IDAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023654395 557103445 /nfs/dbraw/zinc/10/34/45/557103445.db2.gz LHCZAMIZIYODJP-UHFFFAOYSA-N 1 2 440.544 1.911 50 0 IDAALO CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[NH+]1CCOCC1 ZINC000023674130 557105327 /nfs/dbraw/zinc/10/53/27/557105327.db2.gz SBDKDTQYCREJRI-UHFFFAOYSA-N 1 2 427.542 1.453 50 0 IDAALO CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000023674154 557105406 /nfs/dbraw/zinc/10/54/06/557105406.db2.gz FJPLGJDUBRILPR-AZUAARDMSA-N 1 2 425.595 1.200 50 0 IDAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1OC ZINC000023674791 557105695 /nfs/dbraw/zinc/10/56/95/557105695.db2.gz AROPUVSDJLELSG-UHFFFAOYSA-N 1 2 443.544 1.976 50 0 IDAALO O=C(CCn1cc[nH+]c1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 ZINC000023805847 557117392 /nfs/dbraw/zinc/11/73/92/557117392.db2.gz CPWVITDYAJZUPJ-UHFFFAOYSA-N 1 2 426.546 1.794 50 0 IDAALO O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023806061 557117711 /nfs/dbraw/zinc/11/77/11/557117711.db2.gz LUCAFAHHADILRZ-UHFFFAOYSA-N 1 2 448.523 1.207 50 0 IDAALO CCOc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1 ZINC000024992477 557188048 /nfs/dbraw/zinc/18/80/48/557188048.db2.gz CFGHORGFOWAYDH-UHFFFAOYSA-N 1 2 445.541 1.965 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)cc2)CC1 ZINC000025014470 557189692 /nfs/dbraw/zinc/18/96/92/557189692.db2.gz NYUMSMYMTCNMFA-HXUWFJFHSA-N 1 2 443.525 1.733 50 0 IDAALO O=C(CCC(=O)c1cccs1)NCCC(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000025067163 557194319 /nfs/dbraw/zinc/19/43/19/557194319.db2.gz GMBLSUPPUSHCHM-UHFFFAOYSA-N 1 2 430.530 1.765 50 0 IDAALO O=C(NCC[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1)c1nc2ccccc2c(=O)[nH]1 ZINC000096301019 557194594 /nfs/dbraw/zinc/19/45/94/557194594.db2.gz WCFBXMZBOOMYPK-UHFFFAOYSA-N 1 2 439.903 1.764 50 0 IDAALO O=C(CSc1nnnn1-c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025329202 557204592 /nfs/dbraw/zinc/20/45/92/557204592.db2.gz GMDKXZFVFOINQI-UHFFFAOYSA-N 1 2 438.513 1.828 50 0 IDAALO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[NH+]1CCC(c2nnc(C3CC3)[nH]2)CC1 ZINC000069947089 557217979 /nfs/dbraw/zinc/21/79/79/557217979.db2.gz WTWIXWZXQAMRMS-ZDUSSCGKSA-N 1 2 444.561 1.487 50 0 IDAALO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[NH+]1CCC(c2nc(C3CC3)n[nH]2)CC1 ZINC000069947089 557217984 /nfs/dbraw/zinc/21/79/84/557217984.db2.gz WTWIXWZXQAMRMS-ZDUSSCGKSA-N 1 2 444.561 1.487 50 0 IDAALO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[NH+]1CCC(c2n[nH]c(C3CC3)n2)CC1 ZINC000069947089 557217986 /nfs/dbraw/zinc/21/79/86/557217986.db2.gz WTWIXWZXQAMRMS-ZDUSSCGKSA-N 1 2 444.561 1.487 50 0 IDAALO C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000026844534 557249453 /nfs/dbraw/zinc/24/94/53/557249453.db2.gz LYKGACGRAZBFIW-IEBWSBKVSA-N 1 2 430.549 1.980 50 0 IDAALO Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014086729 557300276 /nfs/dbraw/zinc/30/02/76/557300276.db2.gz CMODLELJVKPEBH-UHFFFAOYSA-N 1 2 437.504 1.329 50 0 IDAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COC[C@@H]3CCCO3)CC2)cc1 ZINC000023674080 557371138 /nfs/dbraw/zinc/37/11/38/557371138.db2.gz XLVFQSOAABSZII-PMACEKPBSA-N 1 2 426.579 1.673 50 0 IDAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N(C)c3ccccn3)c2)CC1 ZINC000408525146 557413887 /nfs/dbraw/zinc/41/38/87/557413887.db2.gz MZGSJIYZVHQVFY-SFHVURJKSA-N 1 2 432.546 1.435 50 0 IDAALO O=C1C[C@@H]([NH+]2CCC(NS(=O)(=O)c3ccccc3)CC2)C(=O)N1Cc1ccccc1 ZINC000103022307 557416405 /nfs/dbraw/zinc/41/64/05/557416405.db2.gz ZMMAUDMHKMXBMI-HXUWFJFHSA-N 1 2 427.526 1.757 50 0 IDAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCc3ccccc3[C@H]2CO)C1=O ZINC000107154004 557535086 /nfs/dbraw/zinc/53/50/86/557535086.db2.gz UYOUVTFSCXSZLS-YKSBVNFPSA-N 1 2 436.512 1.553 50 0 IDAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCc3ccccc3[C@H]2CO)C1=O ZINC000107154004 557535089 /nfs/dbraw/zinc/53/50/89/557535089.db2.gz UYOUVTFSCXSZLS-YKSBVNFPSA-N 1 2 436.512 1.553 50 0 IDAALO COCCN1CC[C@@H]([N@@H+]2CCCN(S(=O)(=O)Cc3ccc(F)cc3Cl)CC2)C1=O ZINC000096310673 557778350 /nfs/dbraw/zinc/77/83/50/557778350.db2.gz FDBVXRRFJOIVJQ-GOSISDBHSA-N 1 2 447.960 1.564 50 0 IDAALO COCCN1CC[C@@H]([N@H+]2CCCN(S(=O)(=O)Cc3ccc(F)cc3Cl)CC2)C1=O ZINC000096310673 557778353 /nfs/dbraw/zinc/77/83/53/557778353.db2.gz FDBVXRRFJOIVJQ-GOSISDBHSA-N 1 2 447.960 1.564 50 0 IDAALO CC[N@H+](CCCNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1 ZINC000002943270 562930991 /nfs/dbraw/zinc/93/09/91/562930991.db2.gz XITLIFCXHDVXQK-UHFFFAOYSA-N 1 2 435.528 1.854 50 0 IDAALO CC[N@@H+](CCCNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1 ZINC000002943270 562930993 /nfs/dbraw/zinc/93/09/93/562930993.db2.gz XITLIFCXHDVXQK-UHFFFAOYSA-N 1 2 435.528 1.854 50 0 IDAALO Cc1c2cnn(CC(=O)NCC[NH+]3CCOCC3)c(=O)c2c(C)n1Cc1ccc(F)cc1 ZINC000015941273 563019402 /nfs/dbraw/zinc/01/94/02/563019402.db2.gz OYVIZBVJEFCWOO-UHFFFAOYSA-N 1 2 441.507 1.451 50 0 IDAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)N1CCOCC1 ZINC000020107574 563023550 /nfs/dbraw/zinc/02/35/50/563023550.db2.gz ITRDTLGWTLQNDV-UHFFFAOYSA-N 1 2 426.608 1.006 50 0 IDAALO O=C(NC[C@@H]1CCCO1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2)C3)CC1 ZINC000263616720 568776779 /nfs/dbraw/zinc/77/67/79/568776779.db2.gz KEVCUGSIJYLERT-UGKGYDQZSA-N 1 2 440.548 1.992 50 0 IDAALO O=C(NC[C@@H]1CCCO1)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 ZINC000263616719 568776810 /nfs/dbraw/zinc/77/68/10/568776810.db2.gz KEVCUGSIJYLERT-SIKLNZKXSA-N 1 2 440.548 1.992 50 0 IDAALO Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015674824 568803463 /nfs/dbraw/zinc/80/34/63/568803463.db2.gz WAOBWZZNSZLTOA-UHFFFAOYSA-N 1 2 432.546 1.004 50 0 IDAALO O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015731555 568814306 /nfs/dbraw/zinc/81/43/06/568814306.db2.gz FFBDPNVRQNUUTO-UHFFFAOYSA-N 1 2 443.525 1.913 50 0 IDAALO CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)ccc21 ZINC000015784268 568827212 /nfs/dbraw/zinc/82/72/12/568827212.db2.gz DPSBSLPJCAQEAO-UHFFFAOYSA-N 1 2 448.589 1.510 50 0 IDAALO C[C@@H]1CS(=O)(=O)N(c2cccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)C1=O ZINC000019821112 568836845 /nfs/dbraw/zinc/83/68/45/568836845.db2.gz STDPNEGAYYCYAB-QGZVFWFLSA-N 1 2 427.526 1.957 50 0 IDAALO CCn1c2nnc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccsc2c1=O ZINC000035478643 568882724 /nfs/dbraw/zinc/88/27/24/568882724.db2.gz WHIHZFIGGYGQHO-UHFFFAOYSA-N 1 2 437.529 1.802 50 0 IDAALO COC(=O)c1cn(-c2ccc(Cl)c(C(=O)N3CC[NH+](C)CC3)c2)cc2c(=O)[nH]nc1-2 ZINC000253414468 568903353 /nfs/dbraw/zinc/90/33/53/568903353.db2.gz XOGFJQUFGDUZGU-UHFFFAOYSA-N 1 2 429.864 1.493 50 0 IDAALO COCC[N@@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C ZINC000036206913 568972909 /nfs/dbraw/zinc/97/29/09/568972909.db2.gz HARYJNJEEIBFCC-CQSZACIVSA-N 1 2 441.550 1.562 50 0 IDAALO COCC[N@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C ZINC000036206913 568972910 /nfs/dbraw/zinc/97/29/10/568972910.db2.gz HARYJNJEEIBFCC-CQSZACIVSA-N 1 2 441.550 1.562 50 0 IDAALO CC(=O)N1CCN(C(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000036250359 568983869 /nfs/dbraw/zinc/98/38/69/568983869.db2.gz VUPWAPYIDXYVMN-FQEVSTJZSA-N 1 2 432.590 1.755 50 0 IDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COCC(C)C)CCO1)C(=O)c1ccc(OC)cc1 ZINC000169680629 568991973 /nfs/dbraw/zinc/99/19/73/568991973.db2.gz UXMAYXAEWZCIGS-IFMALSPDSA-N 1 2 438.565 1.518 50 0 IDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COCC(C)C)CCO1)C(=O)c1ccc(OC)cc1 ZINC000169680629 568991976 /nfs/dbraw/zinc/99/19/76/568991976.db2.gz UXMAYXAEWZCIGS-IFMALSPDSA-N 1 2 438.565 1.518 50 0 IDAALO CC(=O)N1CCCSc2ccc(S(=O)(=O)NCC[C@@H](C)[NH+]3CCOCC3)cc21 ZINC000064952311 568998309 /nfs/dbraw/zinc/99/83/09/568998309.db2.gz FVZIVOVMWORKOS-OAHLLOKOSA-N 1 2 427.592 1.924 50 0 IDAALO O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCC[NH+]1CCOCC1 ZINC000065062017 569096951 /nfs/dbraw/zinc/09/69/51/569096951.db2.gz QHDISTAGKJPLIX-UHFFFAOYSA-N 1 2 435.999 1.641 50 0 IDAALO CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CC[NH+](C)CC4)o3)cc2)CC1 ZINC000065113845 569108576 /nfs/dbraw/zinc/10/85/76/569108576.db2.gz NYZOBVAJSLSLPV-UHFFFAOYSA-N 1 2 433.534 1.545 50 0 IDAALO NC(=O)C1CC[NH+](Cc2nc(Cn3ccn4nc(-c5ccccc5)cc4c3=O)no2)CC1 ZINC000065235938 569119459 /nfs/dbraw/zinc/11/94/59/569119459.db2.gz ISGNWXFJYZZSOP-UHFFFAOYSA-N 1 2 433.472 1.292 50 0 IDAALO Cn1ncc2c1nc(C(=O)N1CC[NH+](Cc3ccccc3)CC1)nc2N1CCSCC1 ZINC000065257223 569123351 /nfs/dbraw/zinc/12/33/51/569123351.db2.gz FJVCNMAEBDGSMI-UHFFFAOYSA-N 1 2 437.573 1.875 50 0 IDAALO O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NC1CC[NH+](Cc2nc3ccccc3[nH]2)CC1 ZINC000524734612 569127750 /nfs/dbraw/zinc/12/77/50/569127750.db2.gz VCSTUMWCKWVYLR-FQEVSTJZSA-N 1 2 446.511 1.784 50 0 IDAALO CC[C@@]1([NH+]2CCN(C(=O)COc3cccc(Cl)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292192 569132344 /nfs/dbraw/zinc/13/23/44/569132344.db2.gz BQBHZAZWZJLBIG-LJQANCHMSA-N 1 2 429.970 1.677 50 0 IDAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000036708274 569135019 /nfs/dbraw/zinc/13/50/19/569135019.db2.gz IWGDUCMDUADSEB-UHFFFAOYSA-N 1 2 431.518 1.359 50 0 IDAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(N3CCCC3)nc[nH+]2)CC1 ZINC000036708274 569135021 /nfs/dbraw/zinc/13/50/21/569135021.db2.gz IWGDUCMDUADSEB-UHFFFAOYSA-N 1 2 431.518 1.359 50 0 IDAALO COc1c2c(cc3c1[C@H](CNC(=O)c1ccc4c(c1)NC(=O)CO4)[N@H+](C)CC3)OCO2 ZINC000526052455 569140562 /nfs/dbraw/zinc/14/05/62/569140562.db2.gz GXMBTAUXJFFSEL-HNNXBMFYSA-N 1 2 425.441 1.714 50 0 IDAALO COc1c2c(cc3c1[C@H](CNC(=O)c1ccc4c(c1)NC(=O)CO4)[N@@H+](C)CC3)OCO2 ZINC000526052455 569140564 /nfs/dbraw/zinc/14/05/64/569140564.db2.gz GXMBTAUXJFFSEL-HNNXBMFYSA-N 1 2 425.441 1.714 50 0 IDAALO C[NH+]1CCN(n2c3c(c(SCC(=O)Nc4ccc5c(c4)OCO5)nc2=O)CCC3)CC1 ZINC000010255091 569153975 /nfs/dbraw/zinc/15/39/75/569153975.db2.gz DYRXFDAMMJMJIQ-UHFFFAOYSA-N 1 2 443.529 1.075 50 0 IDAALO COc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@@H]4OCC[N@H+](C)[C@H]4C3)ccc2C)cc1 ZINC000089651313 569160634 /nfs/dbraw/zinc/16/06/34/569160634.db2.gz DNJALXHLHKTVCD-PMACEKPBSA-N 1 2 445.541 1.959 50 0 IDAALO COc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@@H]4OCC[N@@H+](C)[C@H]4C3)ccc2C)cc1 ZINC000089651313 569160635 /nfs/dbraw/zinc/16/06/35/569160635.db2.gz DNJALXHLHKTVCD-PMACEKPBSA-N 1 2 445.541 1.959 50 0 IDAALO CCN(c1ccc(NC(=O)CN2CC[NH+](CCN3C(=O)CCC3=O)CC2)cc1)C(C)C ZINC000078969432 569320992 /nfs/dbraw/zinc/32/09/92/569320992.db2.gz YUVZITDJQUCCIR-UHFFFAOYSA-N 1 2 429.565 1.626 50 0 IDAALO C[C@@H](C(=O)N1CCCCC1)[NH+]1CCN(c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1 ZINC000079106141 569325887 /nfs/dbraw/zinc/32/58/87/569325887.db2.gz KOWSABZZAQHFPB-KRWDZBQOSA-N 1 2 435.532 1.632 50 0 IDAALO O=C(Cn1cc(NC(=O)C(=O)NCCCCNc2cccc[nH+]2)cn1)NC1CCCC1 ZINC000079111339 569326187 /nfs/dbraw/zinc/32/61/87/569326187.db2.gz NWNXSMAWUZIRRF-UHFFFAOYSA-N 1 2 427.509 1.284 50 0 IDAALO COc1ccc(OCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)cc1 ZINC000019796958 569329530 /nfs/dbraw/zinc/32/95/30/569329530.db2.gz OBPLIASNEQVJBT-OALUTQOASA-N 1 2 425.528 1.303 50 0 IDAALO O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000079473477 569330561 /nfs/dbraw/zinc/33/05/61/569330561.db2.gz IHPDRTQKKAPSEM-SFHVURJKSA-N 1 2 436.468 1.850 50 0 IDAALO CCOCCCNC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020107560 569334225 /nfs/dbraw/zinc/33/42/25/569334225.db2.gz QKPZPHPHKPHVFK-UHFFFAOYSA-N 1 2 442.651 1.690 50 0 IDAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NC[C@H]1CCCO1 ZINC000020107531 569334285 /nfs/dbraw/zinc/33/42/85/569334285.db2.gz WJSUHRMPRTXFGA-QGZVFWFLSA-N 1 2 440.635 1.442 50 0 IDAALO COc1ccc(OC)c(-c2cc(C(=O)NC3CC[NH+]([C@H]4CCS(=O)(=O)C4)CC3)[nH]n2)c1 ZINC000390830022 569354187 /nfs/dbraw/zinc/35/41/87/569354187.db2.gz IFEXMJLOBXROQX-HNNXBMFYSA-N 1 2 448.545 1.475 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000020214386 569356457 /nfs/dbraw/zinc/35/64/57/569356457.db2.gz ZURSWILDRQHTFW-FQEVSTJZSA-N 1 2 444.532 1.842 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283810 569358993 /nfs/dbraw/zinc/35/89/93/569358993.db2.gz ZUWZRYDLOWUPGB-GOSISDBHSA-N 1 2 446.504 1.072 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283810 569358995 /nfs/dbraw/zinc/35/89/95/569358995.db2.gz ZUWZRYDLOWUPGB-GOSISDBHSA-N 1 2 446.504 1.072 50 0 IDAALO CC[NH+](CC)CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)OC)ccc1C ZINC000095349231 569361820 /nfs/dbraw/zinc/36/18/20/569361820.db2.gz BDBPFCIAPAHOKS-QGZVFWFLSA-N 1 2 446.591 1.301 50 0 IDAALO CN(Cc1[nH+]ccn1C)S(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C ZINC000095402860 569364181 /nfs/dbraw/zinc/36/41/81/569364181.db2.gz VTZRBQJVSZCJBL-UHFFFAOYSA-N 1 2 428.312 1.194 50 0 IDAALO COc1ccc(CCNC(C)=O)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000095454109 569368228 /nfs/dbraw/zinc/36/82/28/569368228.db2.gz RXVYPPASMKZFTK-UHFFFAOYSA-N 1 2 431.558 1.880 50 0 IDAALO C[NH+](C)CCN(CC(=O)OC(C)(C)C)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O ZINC000095460532 569369649 /nfs/dbraw/zinc/36/96/49/569369649.db2.gz QHDDXFQCEYHMOJ-UHFFFAOYSA-N 1 2 434.580 1.203 50 0 IDAALO O=C(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCCC[NH+]1CCOCC1 ZINC000020644436 569374890 /nfs/dbraw/zinc/37/48/90/569374890.db2.gz AGFAYIGYJFZFQH-UHFFFAOYSA-N 1 2 434.518 1.406 50 0 IDAALO O=C(NCc1cc[nH+]c(N2CCCC2)c1)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 ZINC000096124027 569385416 /nfs/dbraw/zinc/38/54/16/569385416.db2.gz WKFZLVJRXLWAKE-SFHVURJKSA-N 1 2 433.520 1.585 50 0 IDAALO COCCCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945565 569427915 /nfs/dbraw/zinc/42/79/15/569427915.db2.gz GBHGYESPTACPNY-LJQANCHMSA-N 1 2 432.496 1.551 50 0 IDAALO CN(C)S(=O)(=O)c1ccc(C(=O)NCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056997279 569428789 /nfs/dbraw/zinc/42/87/89/569428789.db2.gz LJXUZJFAEXQORA-UHFFFAOYSA-N 1 2 434.537 1.628 50 0 IDAALO COC(=O)c1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056997854 569428965 /nfs/dbraw/zinc/42/89/65/569428965.db2.gz SROSTHZEVNKSQB-UHFFFAOYSA-N 1 2 428.464 1.489 50 0 IDAALO CCCCn1c(N)c(N(CC)C(=O)C[NH+]2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O ZINC000057752771 569441301 /nfs/dbraw/zinc/44/13/01/569441301.db2.gz TXZLIFWICQUVQR-UHFFFAOYSA-N 1 2 428.537 1.094 50 0 IDAALO CC(=O)N1CCc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc21 ZINC000058028934 569445492 /nfs/dbraw/zinc/44/54/92/569445492.db2.gz GSSWUFGIIXSDLA-UHFFFAOYSA-N 1 2 446.548 1.835 50 0 IDAALO O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000031810335 569457667 /nfs/dbraw/zinc/45/76/67/569457667.db2.gz WKZAQZJPVOSQLT-MRXNPFEDSA-N 1 2 425.464 1.039 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000067285955 569466899 /nfs/dbraw/zinc/46/68/99/569466899.db2.gz ZFBVVBZKOFRBAK-GOSISDBHSA-N 1 2 437.443 1.975 50 0 IDAALO COC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000067287723 569467259 /nfs/dbraw/zinc/46/72/59/569467259.db2.gz QAZOFRQCFGJOJS-LJQANCHMSA-N 1 2 447.488 1.324 50 0 IDAALO COC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000067287723 569467260 /nfs/dbraw/zinc/46/72/60/569467260.db2.gz QAZOFRQCFGJOJS-LJQANCHMSA-N 1 2 447.488 1.324 50 0 IDAALO CCOc1ccccc1[C@@H]1NC(=O)N=C(C[NH+]2CCC3(CC2)OCCO3)C1C(=O)OC ZINC000067287862 569467306 /nfs/dbraw/zinc/46/73/06/569467306.db2.gz OQLPQJLRVANICE-IBGZPJMESA-N 1 2 431.489 1.705 50 0 IDAALO CCOc1ccccc1[C@@H]1NC(=O)NC(C[NH+]2CCC3(CC2)OCCO3)=C1C(=O)OC ZINC000067287862 569467307 /nfs/dbraw/zinc/46/73/07/569467307.db2.gz OQLPQJLRVANICE-IBGZPJMESA-N 1 2 431.489 1.705 50 0 IDAALO CCOCCN1[NH+]=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000008704258 569470323 /nfs/dbraw/zinc/47/03/23/569470323.db2.gz LPWHCFLLVIGFHI-CQSZACIVSA-N 1 2 428.468 1.878 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCCS(=O)(=O)c3ccccc3)nc2)CC1 ZINC000040024296 569482714 /nfs/dbraw/zinc/48/27/14/569482714.db2.gz TWPSTECFKJRHEF-UHFFFAOYSA-N 1 2 441.600 1.584 50 0 IDAALO C[N@H+](CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)Cc1ccc2c(c1)OCO2 ZINC000008936987 569488085 /nfs/dbraw/zinc/48/80/85/569488085.db2.gz HDUVTZFXJOXAKZ-HSZRJFAPSA-N 1 2 438.484 1.822 50 0 IDAALO C[N@@H+](CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)Cc1ccc2c(c1)OCO2 ZINC000008936987 569488086 /nfs/dbraw/zinc/48/80/86/569488086.db2.gz HDUVTZFXJOXAKZ-HSZRJFAPSA-N 1 2 438.484 1.822 50 0 IDAALO COc1c2c(c(S(=O)(=O)NCc3ccc4c(c3)OCO4)c3c1C[N@H+](C)CC3)OCO2 ZINC000040309878 569498690 /nfs/dbraw/zinc/49/86/90/569498690.db2.gz SWUIJHXARZBYIF-UHFFFAOYSA-N 1 2 434.470 1.619 50 0 biogenic IDAALO COc1c2c(c(S(=O)(=O)NCc3ccc4c(c3)OCO4)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040309878 569498691 /nfs/dbraw/zinc/49/86/91/569498691.db2.gz SWUIJHXARZBYIF-UHFFFAOYSA-N 1 2 434.470 1.619 50 0 biogenic IDAALO Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2F)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000009060229 569499410 /nfs/dbraw/zinc/49/94/10/569499410.db2.gz KCHMUFUARSKQGK-UHFFFAOYSA-N 1 2 435.463 1.932 50 0 IDAALO CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009218362 569512359 /nfs/dbraw/zinc/51/23/59/569512359.db2.gz CDNRNUWIXGRLCB-IBGZPJMESA-N 1 2 427.530 1.494 50 0 IDAALO COc1cc(C2=NC3=[NH+]C(C)=C(C(N)=O)[C@@H](c4cccc(O)c4)N3N2)cc(OC)c1OC ZINC000009637918 569554956 /nfs/dbraw/zinc/55/49/56/569554956.db2.gz LLBQJWLYMCTRBB-GOSISDBHSA-N 1 2 437.456 1.855 50 0 IDAALO C[C@@H](NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009672165 569558750 /nfs/dbraw/zinc/55/87/50/569558750.db2.gz RUJQFJGVODVHDX-OAHLLOKOSA-N 1 2 435.488 1.277 50 0 IDAALO COc1ccc([NH2+]CCCn2c(C)cn3c2nc2c3c(=O)n(C)c(=O)n2C)c(OC)c1 ZINC000010049551 569577529 /nfs/dbraw/zinc/57/75/29/569577529.db2.gz IYUNHESMQXFXIB-UHFFFAOYSA-N 1 2 426.477 1.514 50 0 IDAALO O=C(C1CCN(c2nc(Cl)nc3nc[nH]c32)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008991009 132299717 /nfs/dbraw/zinc/29/97/17/132299717.db2.gz VFPCQZZHFYHTGV-UHFFFAOYSA-N 1 2 426.912 1.967 50 0 IDAALO CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012984239 132341502 /nfs/dbraw/zinc/34/15/02/132341502.db2.gz GIMDHBRSASDICS-QFIPXVFZSA-N 1 2 426.517 1.754 50 0 IDAALO CC(C)C[C@H](CNC(=O)c1cc(S(N)(=O)=O)ccc1Br)[NH+]1CCOCC1 ZINC000012907950 519350665 /nfs/dbraw/zinc/35/06/65/519350665.db2.gz YZAXIJFNPVKIKT-CYBMUJFWSA-N 1 2 448.383 1.573 50 0 IDAALO CCN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1 ZINC000012650787 520313866 /nfs/dbraw/zinc/31/38/66/520313866.db2.gz GIDXKCSVUPOZKH-UHFFFAOYSA-N 1 2 445.541 1.770 50 0 IDAALO CC1CC[NH+](Cc2csc(NC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)n2)CC1 ZINC000012765554 521025553 /nfs/dbraw/zinc/02/55/53/521025553.db2.gz MKZBTJHTWJPXEL-UHFFFAOYSA-N 1 2 428.518 1.573 50 0 IDAALO CCOC(=O)c1cc(-c2ccc(S(=O)(=O)NCC[C@H](C)[NH+]3CCOCC3)s2)on1 ZINC000020994891 521424884 /nfs/dbraw/zinc/42/48/84/521424884.db2.gz BNJWDXXIYFNXPL-ZDUSSCGKSA-N 1 2 443.547 1.969 50 0 IDAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)CC2)cc1OC ZINC000012861726 522190818 /nfs/dbraw/zinc/19/08/18/522190818.db2.gz OFJPMZIFURBELF-HSZRJFAPSA-N 1 2 444.532 1.377 50 0 IDAALO CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022917400 522507128 /nfs/dbraw/zinc/50/71/28/522507128.db2.gz SGPHYXJGWJCKQB-UHFFFAOYSA-N 1 2 442.491 1.769 50 0 IDAALO CCn1cc[nH+]c1CN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(OC)c1OC ZINC000012205131 523525155 /nfs/dbraw/zinc/52/51/55/523525155.db2.gz VVSRVLLGRWBYSO-KRWDZBQOSA-N 1 2 429.521 1.269 50 0 IDAALO COCCN1C(=O)[C@@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000036024487 523805816 /nfs/dbraw/zinc/80/58/16/523805816.db2.gz GQWBLVWVGTXUBS-QGZVFWFLSA-N 1 2 429.970 1.924 50 0 IDAALO COc1ccc(C[NH+]2CCN(CCn3cc(C(=O)NC(C)C)nn3)CC2)c(OC)c1C ZINC000022853545 524031763 /nfs/dbraw/zinc/03/17/63/524031763.db2.gz BELSQEGLDLLDNT-UHFFFAOYSA-N 1 2 430.553 1.560 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000012533816 525028717 /nfs/dbraw/zinc/02/87/17/525028717.db2.gz BIFZWNFXAZMBKN-OAQYLSRUSA-N 1 2 444.557 1.588 50 0 IDAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000012551177 525534383 /nfs/dbraw/zinc/53/43/83/525534383.db2.gz RHRNOYFMEPASMD-OAQYLSRUSA-N 1 2 428.558 1.888 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000020556945 526318417 /nfs/dbraw/zinc/31/84/17/526318417.db2.gz LACGOZYLSNEKPI-KRWDZBQOSA-N 1 2 427.553 1.218 50 0 IDAALO Cc1csc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)n1 ZINC000020604881 526385947 /nfs/dbraw/zinc/38/59/47/526385947.db2.gz NHQBMNJAPUGIQN-UHFFFAOYSA-N 1 2 449.602 1.950 50 0 IDAALO O=C(NCCc1cnn(-c2ccccc2)c1)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020913368 526453851 /nfs/dbraw/zinc/45/38/51/526453851.db2.gz GQVJIKFCLKEAOY-FQEVSTJZSA-N 1 2 425.533 1.102 50 0 IDAALO O=C([C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021026444 526540329 /nfs/dbraw/zinc/54/03/29/526540329.db2.gz NLBJQFWVGQKUKF-INIZCTEOSA-N 1 2 441.561 1.625 50 0 IDAALO Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035527915 526865490 /nfs/dbraw/zinc/86/54/90/526865490.db2.gz BALQLFHMRMGAIZ-UHFFFAOYSA-N 1 2 425.536 1.279 50 0 IDAALO NC(=O)CC[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000022910775 526869403 /nfs/dbraw/zinc/86/94/03/526869403.db2.gz QCAPJZYCHNRULI-UHFFFAOYSA-N 1 2 433.374 1.906 50 0 IDAALO O=C(c1cnc2sc3c(n2c1=O)CCC3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000035430255 526877837 /nfs/dbraw/zinc/87/78/37/526877837.db2.gz LFXIXMDHVLSWHK-UHFFFAOYSA-N 1 2 438.509 1.931 50 0 IDAALO O=C(CNc1nc(Cl)nc2nc[nH]c21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020647229 526902427 /nfs/dbraw/zinc/90/24/27/526902427.db2.gz AJINEKVDKRSIRR-UHFFFAOYSA-N 1 2 429.868 1.491 50 0 IDAALO O=C(COc1ccccc1F)N1CC[NH+](CCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000020891197 526992167 /nfs/dbraw/zinc/99/21/67/526992167.db2.gz IXZPLPBITAIDPA-UHFFFAOYSA-N 1 2 429.448 1.507 50 0 IDAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1nccs1 ZINC000022909142 527053326 /nfs/dbraw/zinc/05/33/26/527053326.db2.gz BLODGNGFYCWGMX-UHFFFAOYSA-N 1 2 435.575 1.642 50 0 IDAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1CCCc1ccccc1)NCc1nnc(-c2ccccc2)[nH]1 ZINC000012480439 527099303 /nfs/dbraw/zinc/09/93/03/527099303.db2.gz IFUWGYOIFUNZRZ-HXUWFJFHSA-N 1 2 432.528 1.911 50 0 IDAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1)NCc1nnc(-c2ccccc2)[nH]1 ZINC000012480439 527099304 /nfs/dbraw/zinc/09/93/04/527099304.db2.gz IFUWGYOIFUNZRZ-HXUWFJFHSA-N 1 2 432.528 1.911 50 0 IDAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1CCCc1ccccc1)NCc1nc(-c2ccccc2)n[nH]1 ZINC000012480439 527099305 /nfs/dbraw/zinc/09/93/05/527099305.db2.gz IFUWGYOIFUNZRZ-HXUWFJFHSA-N 1 2 432.528 1.911 50 0 IDAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1CCCc1ccccc1)NCc1nc(-c2ccccc2)n[nH]1 ZINC000012480439 527099307 /nfs/dbraw/zinc/09/93/07/527099307.db2.gz IFUWGYOIFUNZRZ-HXUWFJFHSA-N 1 2 432.528 1.911 50 0 IDAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1)N1CCN(c2ncnc3ccccc32)CC1 ZINC000012297802 527099924 /nfs/dbraw/zinc/09/99/24/527099924.db2.gz NZMMJMSIVVHWIJ-JOCHJYFZSA-N 1 2 444.539 1.669 50 0 IDAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)N1CCN(c2ncnc3ccccc32)CC1 ZINC000012297802 527099933 /nfs/dbraw/zinc/09/99/33/527099933.db2.gz NZMMJMSIVVHWIJ-JOCHJYFZSA-N 1 2 444.539 1.669 50 0 IDAALO Cn1c2nc3n(c2c(=O)n(CC[NH+]2CCOCC2)c1=O)CCN3c1cccc(Cl)c1 ZINC000020533218 527123398 /nfs/dbraw/zinc/12/33/98/527123398.db2.gz RYPABJDXJVEWSI-UHFFFAOYSA-N 1 2 430.896 1.034 50 0 IDAALO Cn1cc(-c2cc3n(n2)CCC(=O)N3CC(=O)NCC[NH+]2CCOCC2)c2ccccc21 ZINC000021645582 527131075 /nfs/dbraw/zinc/13/10/75/527131075.db2.gz NRJZXUYUGIVSIA-UHFFFAOYSA-N 1 2 436.516 1.227 50 0 IDAALO NS(=O)(=O)c1ccc(CCNC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000012786808 527310852 /nfs/dbraw/zinc/31/08/52/527310852.db2.gz FHXRNLUSGFEABH-KRWDZBQOSA-N 1 2 438.575 1.311 50 0 IDAALO O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000035257934 527415504 /nfs/dbraw/zinc/41/55/04/527415504.db2.gz MAQSVKZYYQBXGS-UHFFFAOYSA-N 1 2 434.500 1.253 50 0 IDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000034691442 555804064 /nfs/dbraw/zinc/80/40/64/555804064.db2.gz HPOKLKIGCJOYPB-PMACEKPBSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000034691442 555804065 /nfs/dbraw/zinc/80/40/65/555804065.db2.gz HPOKLKIGCJOYPB-PMACEKPBSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COCC(C)C)CCO1)C(=O)c1ccc(OC)cc1 ZINC000034691362 555804200 /nfs/dbraw/zinc/80/42/00/555804200.db2.gz UXMAYXAEWZCIGS-UNMCSNQZSA-N 1 2 438.565 1.518 50 0 IDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COCC(C)C)CCO1)C(=O)c1ccc(OC)cc1 ZINC000034691362 555804204 /nfs/dbraw/zinc/80/42/04/555804204.db2.gz UXMAYXAEWZCIGS-UNMCSNQZSA-N 1 2 438.565 1.518 50 0 IDAALO CC[C@H](C)N(C[C@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000034691486 555804229 /nfs/dbraw/zinc/80/42/29/555804229.db2.gz XKCUQPYRAFOFMZ-PWRODBHTSA-N 1 2 449.592 1.330 50 0 IDAALO CC[C@H](C)N(C[C@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000034691486 555804231 /nfs/dbraw/zinc/80/42/31/555804231.db2.gz XKCUQPYRAFOFMZ-PWRODBHTSA-N 1 2 449.592 1.330 50 0 IDAALO CC[C@H](C)N(C[C@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000034691486 555804235 /nfs/dbraw/zinc/80/42/35/555804235.db2.gz XKCUQPYRAFOFMZ-PWRODBHTSA-N 1 2 449.592 1.330 50 0 IDAALO CC(C)OC[C@H](O)C[N@@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000034691701 555804733 /nfs/dbraw/zinc/80/47/33/555804733.db2.gz WGNLNCVDWRFJJB-UXHICEINSA-N 1 2 434.533 1.754 50 0 IDAALO CC(C)OC[C@H](O)C[N@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000034691701 555804735 /nfs/dbraw/zinc/80/47/35/555804735.db2.gz WGNLNCVDWRFJJB-UXHICEINSA-N 1 2 434.533 1.754 50 0 IDAALO Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(=O)NCC[NH+]3CCCCC3)cc2)no1 ZINC000013688044 556277819 /nfs/dbraw/zinc/27/78/19/556277819.db2.gz RZVPEYDLJDPPPN-UHFFFAOYSA-N 1 2 435.506 1.324 50 0 IDAALO COc1ccc(-c2nc(SCC[NH+]3CCOCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000013692219 556282061 /nfs/dbraw/zinc/28/20/61/556282061.db2.gz GHTYKRRVLDGJPX-UHFFFAOYSA-N 1 2 443.529 1.127 50 0 IDAALO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1C(=O)N1CCCCCC1 ZINC000013842733 556317917 /nfs/dbraw/zinc/31/79/17/556317917.db2.gz WAKDBCRKGYMPOC-UHFFFAOYSA-N 1 2 439.578 1.712 50 0 IDAALO C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022924990 556342423 /nfs/dbraw/zinc/34/24/23/556342423.db2.gz JXDUMSIACXLSOR-HXUWFJFHSA-N 1 2 429.609 1.646 50 0 IDAALO C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022924990 556342425 /nfs/dbraw/zinc/34/24/25/556342425.db2.gz JXDUMSIACXLSOR-HXUWFJFHSA-N 1 2 429.609 1.646 50 0 IDAALO COCCn1c(CN2CCC([NH+]3CCOCC3)CC2)cnc1S(=O)(=O)CC(C)(C)C ZINC000011936673 556378643 /nfs/dbraw/zinc/37/86/43/556378643.db2.gz WQVYULYKLSMSHK-UHFFFAOYSA-N 1 2 442.626 1.646 50 0 IDAALO O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000014242431 556403179 /nfs/dbraw/zinc/40/31/79/556403179.db2.gz PJUJLYQZLBCQBZ-KRWDZBQOSA-N 1 2 425.514 1.344 50 0 IDAALO Cc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000012975195 556421137 /nfs/dbraw/zinc/42/11/37/556421137.db2.gz VGQDWQJLOICDIT-SFHVURJKSA-N 1 2 437.587 1.915 50 0 IDAALO C[C@@]1(C2CCN(C(=O)Cc3cccc(F)c3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000014880763 556453401 /nfs/dbraw/zinc/45/34/01/556453401.db2.gz LMBZGUMPAPXUIF-QHCPKHFHSA-N 1 2 446.523 1.250 50 0 IDAALO O=C(CNC(=O)[C@H]1c2ccccc2C(=O)N1C1CC1)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000072276883 556456982 /nfs/dbraw/zinc/45/69/82/556456982.db2.gz GVJNBWSBMRKVLI-JOCHJYFZSA-N 1 2 449.511 1.010 50 0 IDAALO COc1ccc(C(=O)NCCc2nnc(SCC[NH+]3CCOCC3)n2C)cc1OC ZINC000015002384 556480191 /nfs/dbraw/zinc/48/01/91/556480191.db2.gz ZIHKWFHMLFNMTG-UHFFFAOYSA-N 1 2 435.550 1.229 50 0 IDAALO NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc[nH+]c1N1CCCCC1 ZINC000072289378 556484805 /nfs/dbraw/zinc/48/48/05/556484805.db2.gz QWSMTFCNWYDOHA-IBGZPJMESA-N 1 2 439.516 1.859 50 0 IDAALO COc1cccc([C@@H](NC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)c2[nH+]ccn2C)c1 ZINC000029975714 556487896 /nfs/dbraw/zinc/48/78/96/556487896.db2.gz APMIYYUGUQYLIZ-VQTJNVASSA-N 1 2 432.484 1.755 50 0 IDAALO O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000030219836 556491566 /nfs/dbraw/zinc/49/15/66/556491566.db2.gz PXBBWOBLOOTBEX-DEOSSOPVSA-N 1 2 429.480 1.941 50 0 IDAALO C[C@@H]1c2cccn2CC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000013164494 556496492 /nfs/dbraw/zinc/49/64/92/556496492.db2.gz ICVDDSWROULFTF-GOSISDBHSA-N 1 2 442.585 1.887 50 0 IDAALO C[C@@H]1c2cccn2CC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000013164494 556496494 /nfs/dbraw/zinc/49/64/94/556496494.db2.gz ICVDDSWROULFTF-GOSISDBHSA-N 1 2 442.585 1.887 50 0 IDAALO Cc1nonc1CC(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000015075390 556498908 /nfs/dbraw/zinc/49/89/08/556498908.db2.gz JWZRXCHHMXBPRO-SFHVURJKSA-N 1 2 426.521 1.683 50 0 IDAALO Cc1nc(CN2CC[NH+]([C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)cs1 ZINC000032889913 556519004 /nfs/dbraw/zinc/51/90/04/556519004.db2.gz USGHWZHASREZJJ-INIZCTEOSA-N 1 2 431.562 1.535 50 0 IDAALO COc1ccccc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccccc1 ZINC000013566752 556520253 /nfs/dbraw/zinc/52/02/53/556520253.db2.gz XHXZGQWAFBTRFG-UHFFFAOYSA-N 1 2 433.530 1.339 50 0 IDAALO C[N@@H+]1CCc2nc(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)sc2C1 ZINC000032722076 556547776 /nfs/dbraw/zinc/54/77/76/556547776.db2.gz LMGQSKIQPNAEIM-NRFANRHFSA-N 1 2 425.514 1.853 50 0 IDAALO C[N@H+]1CCc2nc(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)sc2C1 ZINC000032722076 556547778 /nfs/dbraw/zinc/54/77/78/556547778.db2.gz LMGQSKIQPNAEIM-NRFANRHFSA-N 1 2 425.514 1.853 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)CC1 ZINC000034886174 556585569 /nfs/dbraw/zinc/58/55/69/556585569.db2.gz HNBUQZBZZYNHPZ-UHFFFAOYSA-N 1 2 437.543 1.279 50 0 IDAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1N(C)S(=O)(=O)c1ccccc1 ZINC000036289239 556596287 /nfs/dbraw/zinc/59/62/87/556596287.db2.gz GURIMNNRPZSSON-UHFFFAOYSA-N 1 2 439.559 1.456 50 0 IDAALO O=C(c1sccc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CCOCC1 ZINC000016479872 556611334 /nfs/dbraw/zinc/61/13/34/556611334.db2.gz SKFREJGNHRHCRP-UHFFFAOYSA-N 1 2 435.571 1.727 50 0 IDAALO CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1Cl)C(=O)NCC[NH+]1CCOCC1 ZINC000032927486 556656357 /nfs/dbraw/zinc/65/63/57/556656357.db2.gz WVWUOKQMPZTTTC-CRAIPNDOSA-N 1 2 431.986 1.790 50 0 IDAALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292223 556695196 /nfs/dbraw/zinc/69/51/96/556695196.db2.gz DFHCCZMCAHMXRI-FQEVSTJZSA-N 1 2 441.619 1.296 50 0 IDAALO O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000061719161 556726087 /nfs/dbraw/zinc/72/60/87/556726087.db2.gz AYUSNURLLSIJMS-ZLHKHBAESA-N 1 2 444.557 1.010 50 0 IDAALO Cc1nc2[nH]ccc2c(N2CC(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)[nH+]1 ZINC000079061601 556738118 /nfs/dbraw/zinc/73/81/18/556738118.db2.gz GZGRHXTXYFIQGR-UHFFFAOYSA-N 1 2 436.538 1.337 50 0 IDAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(F)cc1 ZINC000010656682 556755707 /nfs/dbraw/zinc/75/57/07/556755707.db2.gz IXJRBELMLUHZBJ-IBGZPJMESA-N 1 2 441.488 1.894 50 0 IDAALO COc1cccc(N2C[C@H](C(=O)N3CC[NH+](CCn4nc(C)cc4C)CC3)CC2=O)c1 ZINC000062022065 556766026 /nfs/dbraw/zinc/76/60/26/556766026.db2.gz YZUJJRZMJIZQLS-LJQANCHMSA-N 1 2 425.533 1.706 50 0 IDAALO CS(=O)(=O)Nc1cccc(NC(=O)[C@@H]2CCCN(c3ccc(-n4cc[nH+]c4)nn3)C2)c1 ZINC000062022888 556766245 /nfs/dbraw/zinc/76/62/45/556766245.db2.gz AMBFVOCZNBQCQJ-OAHLLOKOSA-N 1 2 441.517 1.889 50 0 IDAALO C[N@@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C[C@H]1CCCO1 ZINC000058229011 556774022 /nfs/dbraw/zinc/77/40/22/556774022.db2.gz QISYGRNAFVJSOZ-CQSZACIVSA-N 1 2 431.942 1.410 50 0 IDAALO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C[C@H]1CCCO1 ZINC000058229011 556774024 /nfs/dbraw/zinc/77/40/24/556774024.db2.gz QISYGRNAFVJSOZ-CQSZACIVSA-N 1 2 431.942 1.410 50 0 IDAALO C[N@@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C[C@@H]1CCCO1 ZINC000058229007 556774095 /nfs/dbraw/zinc/77/40/95/556774095.db2.gz QISYGRNAFVJSOZ-AWEZNQCLSA-N 1 2 431.942 1.410 50 0 IDAALO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C[C@@H]1CCCO1 ZINC000058229007 556774096 /nfs/dbraw/zinc/77/40/96/556774096.db2.gz QISYGRNAFVJSOZ-AWEZNQCLSA-N 1 2 431.942 1.410 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)cc1C ZINC000019533652 556793501 /nfs/dbraw/zinc/79/35/01/556793501.db2.gz GKAWGIJDSAHRJB-UHFFFAOYSA-N 1 2 439.578 1.243 50 0 IDAALO COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(-n3cccn3)nc(C)[nH+]2)CC1 ZINC000065364272 556835616 /nfs/dbraw/zinc/83/56/16/556835616.db2.gz MMTQFLMGKJYMAC-UHFFFAOYSA-N 1 2 428.518 1.799 50 0 IDAALO O=c1ccc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc2[nH]1 ZINC000033077183 556854336 /nfs/dbraw/zinc/85/43/36/556854336.db2.gz NZSCUJDIYQPPFV-UHFFFAOYSA-N 1 2 430.505 1.768 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1 ZINC000033260412 556897077 /nfs/dbraw/zinc/89/70/77/556897077.db2.gz PXUFIXAOYXSWAZ-UHFFFAOYSA-N 1 2 435.532 1.456 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 ZINC000019860575 556932840 /nfs/dbraw/zinc/93/28/40/556932840.db2.gz HWLTWWFMBQRUEX-QGZVFWFLSA-N 1 2 429.970 1.330 50 0 IDAALO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000019909005 556942921 /nfs/dbraw/zinc/94/29/21/556942921.db2.gz SOEMDSGGDQGFCC-FQEVSTJZSA-N 1 2 447.557 1.700 50 0 IDAALO COc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1S(=O)(=O)NCc1ccccc1 ZINC000019938171 556952168 /nfs/dbraw/zinc/95/21/68/556952168.db2.gz QOJILOSCEFPJID-UHFFFAOYSA-N 1 2 433.530 1.236 50 0 IDAALO CCc1ccc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1 ZINC000020059886 556975826 /nfs/dbraw/zinc/97/58/26/556975826.db2.gz WORCQUCGSZZHTE-UHFFFAOYSA-N 1 2 438.532 1.333 50 0 IDAALO CC(C)NC(=O)C[NH+]1CCN(Cc2c(C(=O)N3CCCCC3)nc3sccn23)CC1 ZINC000020109583 556984460 /nfs/dbraw/zinc/98/44/60/556984460.db2.gz YWHJBEFXIJPIAR-UHFFFAOYSA-N 1 2 432.594 1.664 50 0 IDAALO Cn1c2nc(SCC[NH+]3CCOCC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000020130068 556987508 /nfs/dbraw/zinc/98/75/08/556987508.db2.gz GOLMDBWYEDQOLH-UHFFFAOYSA-N 1 2 449.964 1.560 50 0 biogenic IDAALO COC(=O)c1ccc(OC[C@@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022922256 557047805 /nfs/dbraw/zinc/04/78/05/557047805.db2.gz VOSPIVDKBBNPDD-IBGZPJMESA-N 1 2 428.485 1.759 50 0 IDAALO C[C@H]1CC(=O)c2cnc(NC(=O)CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc2C1 ZINC000022927901 557049049 /nfs/dbraw/zinc/04/90/49/557049049.db2.gz LCKBIOSBTNXEBZ-OAHLLOKOSA-N 1 2 437.500 1.727 50 0 IDAALO CSc1nnnn1-c1cccc(NC(=O)NCc2cc[nH+]c(N3CCOCC3)c2)c1 ZINC000048262427 557049949 /nfs/dbraw/zinc/04/99/49/557049949.db2.gz OLGJHCOKXLXDFG-UHFFFAOYSA-N 1 2 426.506 1.938 50 0 IDAALO COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000048265248 557050763 /nfs/dbraw/zinc/05/07/63/557050763.db2.gz BWRGYZWKFCNXOY-UHFFFAOYSA-N 1 2 429.868 1.486 50 0 IDAALO COC(=O)CC[NH+]1CCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)CC1 ZINC000048265059 557050914 /nfs/dbraw/zinc/05/09/14/557050914.db2.gz UCVKIFSQQMIRIA-UHFFFAOYSA-N 1 2 432.546 1.814 50 0 IDAALO C[C@@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccccc2C[NH+]2CCOCC2)C[C@H](C)O1 ZINC000048274249 557051516 /nfs/dbraw/zinc/05/15/16/557051516.db2.gz PSPOZBKXNOAIMB-CALCHBBNSA-N 1 2 440.566 1.079 50 0 IDAALO Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cccc(C[NH+]2CCOCC2)c1 ZINC000048290783 557055245 /nfs/dbraw/zinc/05/52/45/557055245.db2.gz JWCRVBGAOOYTBJ-UHFFFAOYSA-N 1 2 441.532 1.318 50 0 IDAALO COc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1 ZINC000048303408 557058886 /nfs/dbraw/zinc/05/88/86/557058886.db2.gz QKFSNASDBWWRHD-QFIPXVFZSA-N 1 2 436.512 1.903 50 0 IDAALO Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCC[NH+]4CCOCC4)n3)n2)cc1 ZINC000033292420 557075623 /nfs/dbraw/zinc/07/56/23/557075623.db2.gz NQBLLQCDITXESB-UHFFFAOYSA-N 1 2 438.488 1.102 50 0 IDAALO COc1cccc(C[NH+]2CCN(CC(=O)Nc3nc(C)c(C(=O)N(C)C)s3)CC2)c1 ZINC000023251029 557078617 /nfs/dbraw/zinc/07/86/17/557078617.db2.gz BYMSGLYNOREDBU-UHFFFAOYSA-N 1 2 431.562 1.918 50 0 IDAALO COc1ccccc1N1CCN(c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)CC1 ZINC000023486906 557094980 /nfs/dbraw/zinc/09/49/80/557094980.db2.gz LSMYKPQCWQHHHM-UHFFFAOYSA-N 1 2 431.562 1.353 50 0 IDAALO CCCS(=O)(=O)N1CCC(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccc(C)cc2)CC1 ZINC000049462027 557109581 /nfs/dbraw/zinc/10/95/81/557109581.db2.gz VTQQLXRLNISAFW-OAQYLSRUSA-N 1 2 437.606 1.936 50 0 IDAALO O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023736853 557112035 /nfs/dbraw/zinc/11/20/35/557112035.db2.gz XLHXJNAHTBKXIF-UHFFFAOYSA-N 1 2 426.542 1.949 50 0 IDAALO O=C(C=Cc1ccccc1)N1CC[NH+](CCNC(=O)c2nc3ccccc3c(=O)[nH]2)CC1 ZINC000049547844 557112394 /nfs/dbraw/zinc/11/23/94/557112394.db2.gz WZJZMWUHWQZCMT-ZHACJKMWSA-N 1 2 431.496 1.511 50 0 IDAALO CCCn1c2nc(-c3ccc(NC(C)=O)cc3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000023866745 557121628 /nfs/dbraw/zinc/12/16/28/557121628.db2.gz RSZPZMCSTLAWRK-UHFFFAOYSA-N 1 2 440.504 1.254 50 0 IDAALO O=C(c1ccc(-n2cc[nH+]c2)nc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000024688471 557158824 /nfs/dbraw/zinc/15/88/24/557158824.db2.gz FARYRIMRRNJBPA-UHFFFAOYSA-N 1 2 433.440 1.692 50 0 IDAALO CN(C)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000026539170 557244204 /nfs/dbraw/zinc/24/42/04/557244204.db2.gz ZJIFYXMEJPEXIJ-UHFFFAOYSA-N 1 2 431.514 1.624 50 0 IDAALO O=C(CC1CCCC1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1 ZINC000011665925 557293789 /nfs/dbraw/zinc/29/37/89/557293789.db2.gz ZNGGXEWTANRSCU-UHFFFAOYSA-N 1 2 435.536 1.639 50 0 IDAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COC[C@H]3CCCO3)CC2)cc1 ZINC000023674088 557371183 /nfs/dbraw/zinc/37/11/83/557371183.db2.gz XLVFQSOAABSZII-VQTJNVASSA-N 1 2 426.579 1.673 50 0 IDAALO CCn1c(=O)c2ccccc2n([C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)c1=O ZINC000103467378 557459358 /nfs/dbraw/zinc/45/93/58/557459358.db2.gz DLBKXUSDWYAXRR-NRFANRHFSA-N 1 2 436.512 1.221 50 0 IDAALO CC(C)NC(=O)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 ZINC000225494151 557729803 /nfs/dbraw/zinc/72/98/03/557729803.db2.gz GHGMSPMHFQGMTR-UHFFFAOYSA-N 1 2 438.594 1.099 50 0 IDAALO CC(C)NC(=O)C[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 ZINC000225494151 557729806 /nfs/dbraw/zinc/72/98/06/557729806.db2.gz GHGMSPMHFQGMTR-UHFFFAOYSA-N 1 2 438.594 1.099 50 0 IDAALO COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C1=O ZINC000229905182 557833951 /nfs/dbraw/zinc/83/39/51/557833951.db2.gz XNAGHJADFQNGEY-SQJMNOBHSA-N 1 2 448.523 1.645 50 0 IDAALO C[C@H](c1nnc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1-c1ccccc1)[NH+](C)C ZINC000002726046 562930091 /nfs/dbraw/zinc/93/00/91/562930091.db2.gz LZYIZAIBEFVWSH-GDBMZVCRSA-N 1 2 437.591 1.628 50 0 IDAALO COC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000008740257 562963925 /nfs/dbraw/zinc/96/39/25/562963925.db2.gz PLROOIZZXLNFSK-DLBZAZTESA-N 1 2 434.518 1.658 50 0 biogenic IDAALO COC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000008740257 562963926 /nfs/dbraw/zinc/96/39/26/562963926.db2.gz PLROOIZZXLNFSK-DLBZAZTESA-N 1 2 434.518 1.658 50 0 biogenic IDAALO CCN(C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000009125961 562967535 /nfs/dbraw/zinc/96/75/35/562967535.db2.gz HMSDKLLDNKNQDC-HNNXBMFYSA-N 1 2 431.543 1.943 50 0 IDAALO Cc1c2cnn(CC(=O)NCC[NH+]3CCOCC3)c(=O)c2c(C)n1Cc1ccccc1F ZINC000015941271 563019424 /nfs/dbraw/zinc/01/94/24/563019424.db2.gz OFONCUPXSSVVOB-UHFFFAOYSA-N 1 2 441.507 1.451 50 0 IDAALO Cn1c(=O)cc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc21 ZINC000020280211 563024354 /nfs/dbraw/zinc/02/43/54/563024354.db2.gz GMPGBNLXOGONPJ-UHFFFAOYSA-N 1 2 435.480 1.990 50 0 IDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1ccccc1F ZINC000105038183 568624253 /nfs/dbraw/zinc/62/42/53/568624253.db2.gz AVQUBXIGBTYFSU-ZWKOTPCHSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1ccccc1F ZINC000105038183 568624256 /nfs/dbraw/zinc/62/42/56/568624256.db2.gz AVQUBXIGBTYFSU-ZWKOTPCHSA-N 1 2 426.529 1.791 50 0 IDAALO COCCCNC(=O)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2cccc(F)c2)C3)CC1 ZINC000263615985 568776386 /nfs/dbraw/zinc/77/63/86/568776386.db2.gz GJAPHELQLUNNGB-NRFANRHFSA-N 1 2 446.527 1.989 50 0 IDAALO O=C(NC[C@H]1CCCO1)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 ZINC000263616717 568776746 /nfs/dbraw/zinc/77/67/46/568776746.db2.gz KEVCUGSIJYLERT-DENIHFKCSA-N 1 2 440.548 1.992 50 0 IDAALO O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCCc1c[nH+]c[nH]1 ZINC000085645316 568829857 /nfs/dbraw/zinc/82/98/57/568829857.db2.gz XZJDNKNKTBBEFQ-UHFFFAOYSA-N 1 2 445.549 1.468 50 0 IDAALO O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCCc1c[nH]c[nH+]1 ZINC000085645316 568829860 /nfs/dbraw/zinc/82/98/60/568829860.db2.gz XZJDNKNKTBBEFQ-UHFFFAOYSA-N 1 2 445.549 1.468 50 0 IDAALO Cn1c2ncn(CC(=O)Nc3ccccc3-c3cn4c([nH+]3)CCCC4)c2c(=O)n(C)c1=O ZINC000575621450 568883250 /nfs/dbraw/zinc/88/32/50/568883250.db2.gz XBDHANCWPDBJPR-UHFFFAOYSA-N 1 2 433.472 1.272 50 0 IDAALO O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000023762141 568895408 /nfs/dbraw/zinc/89/54/08/568895408.db2.gz QEUMDRLSABYQHD-KPKJPENVSA-N 1 2 444.535 1.916 50 0 IDAALO CC(=O)N1CCN(C(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000036250358 568983745 /nfs/dbraw/zinc/98/37/45/568983745.db2.gz VUPWAPYIDXYVMN-HXUWFJFHSA-N 1 2 432.590 1.755 50 0 IDAALO CC[C@H](C(=O)NCC[NH+]1CCOCC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971014 569076499 /nfs/dbraw/zinc/07/64/99/569076499.db2.gz GCROJAOZTGEJIJ-LJQANCHMSA-N 1 2 438.532 1.599 50 0 IDAALO CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C[NH+]2CCC(C(=O)OC)CC2)c1 ZINC000006839655 569085410 /nfs/dbraw/zinc/08/54/10/569085410.db2.gz NQFBMTMYHRVVGM-UHFFFAOYSA-N 1 2 425.551 1.849 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC[N@H+](C)CCOC)CC2)cc1 ZINC000036396708 569099131 /nfs/dbraw/zinc/09/91/31/569099131.db2.gz HACRTRYNJVXZGF-UHFFFAOYSA-N 1 2 441.594 1.571 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC[N@@H+](C)CCOC)CC2)cc1 ZINC000036396708 569099132 /nfs/dbraw/zinc/09/91/32/569099132.db2.gz HACRTRYNJVXZGF-UHFFFAOYSA-N 1 2 441.594 1.571 50 0 IDAALO CCc1nc2cc(N3CCC[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)cnc2nc1CC ZINC000065227304 569118110 /nfs/dbraw/zinc/11/81/10/569118110.db2.gz SVPJIOCQOQPFQP-QGZVFWFLSA-N 1 2 426.565 1.814 50 0 IDAALO CCOC(=O)[C@H]1CCCN(C(=O)c2cn(-c3cc(N4CCSCC4)[nH+]cn3)cn2)C1 ZINC000065240007 569120777 /nfs/dbraw/zinc/12/07/77/569120777.db2.gz PQGYVWMRNDNBKE-HNNXBMFYSA-N 1 2 430.534 1.631 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CN(S(=O)(=O)c2cccs2)CC12CCCCC2 ZINC000065259858 569124787 /nfs/dbraw/zinc/12/47/87/569124787.db2.gz CULLCQPIHZAFEP-QGZVFWFLSA-N 1 2 441.619 1.768 50 0 biogenic IDAALO O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)N1CC[NH+](CCOc2ccc(F)cc2)CC1 ZINC000524733167 569127152 /nfs/dbraw/zinc/12/71/52/569127152.db2.gz AZSHWKLTFMKPAX-FQEVSTJZSA-N 1 2 440.475 1.490 50 0 IDAALO CC(C)C(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NCC[NH+]2CCOCC2)CC3)CC1 ZINC000065273607 569129913 /nfs/dbraw/zinc/12/99/13/569129913.db2.gz VRKNRYUJOFWLLO-KRWDZBQOSA-N 1 2 449.621 1.001 50 0 IDAALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)CCN(C(=O)NC)C1 ZINC000065292097 569130355 /nfs/dbraw/zinc/13/03/55/569130355.db2.gz CSCXMLYIGWKDBG-IBGZPJMESA-N 1 2 444.985 1.849 50 0 IDAALO CCOc1ccc(S(=O)(=O)N2CC[NH+]([C@]3(CC)CCN(S(C)(=O)=O)C3)CC2)cc1 ZINC000065292216 569130726 /nfs/dbraw/zinc/13/07/26/569130726.db2.gz WRLMOSNLIQLOGK-LJQANCHMSA-N 1 2 445.607 1.206 50 0 IDAALO O=C(C[C@H]1NC(=O)N(c2cc(F)c(F)c(F)c2)C1=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000526052628 569140700 /nfs/dbraw/zinc/14/07/00/569140700.db2.gz XQPQSXFKRYJJET-QGZVFWFLSA-N 1 2 447.417 1.658 50 0 IDAALO Cc1csc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)n1 ZINC000010255193 569153932 /nfs/dbraw/zinc/15/39/32/569153932.db2.gz YDAPVKJGIWGXFS-UHFFFAOYSA-N 1 2 434.591 1.501 50 0 IDAALO Cc1cc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)no1 ZINC000017014134 569170825 /nfs/dbraw/zinc/17/08/25/569170825.db2.gz VSHIOLCKEODPLY-UHFFFAOYSA-N 1 2 432.488 1.879 50 0 IDAALO O=C1[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)N1CCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000252527770 569189735 /nfs/dbraw/zinc/18/97/35/569189735.db2.gz DIGJCLQWPVZGLW-KSZLIROESA-N 1 2 447.561 1.129 50 0 IDAALO O=C1CC[C@H](CSc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cn2)N1 ZINC000253418744 569266668 /nfs/dbraw/zinc/26/66/68/569266668.db2.gz QKCVCYZAZVFSLY-GOSISDBHSA-N 1 2 446.598 1.959 50 0 IDAALO COc1ccccc1[C@@H](CNS(=O)(=O)C[C@H]1CCCS(=O)(=O)C1)[NH+]1CCCC1 ZINC000253427632 569267486 /nfs/dbraw/zinc/26/74/86/569267486.db2.gz GIMCDWLYYGITRR-FUHWJXTLSA-N 1 2 430.592 1.576 50 0 IDAALO COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000013371672 569315065 /nfs/dbraw/zinc/31/50/65/569315065.db2.gz XPQWUHBTLWTBLC-OALUTQOASA-N 1 2 425.528 1.433 50 0 IDAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)cc4)c1O)[N@H+](C)CC3)OCO2 ZINC000020111637 569334653 /nfs/dbraw/zinc/33/46/53/569334653.db2.gz KXIJSSQQEJKUKK-SFHVURJKSA-N 1 2 437.452 1.854 50 0 biogenic IDAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)cc4)c1O)[N@@H+](C)CC3)OCO2 ZINC000020111637 569334654 /nfs/dbraw/zinc/33/46/54/569334654.db2.gz KXIJSSQQEJKUKK-SFHVURJKSA-N 1 2 437.452 1.854 50 0 biogenic IDAALO CCn1nnnc1-c1cccc(NC(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000095421571 569365711 /nfs/dbraw/zinc/36/57/11/569365711.db2.gz BISVUFRCDXTLKB-UHFFFAOYSA-N 1 2 434.504 1.823 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000095478034 569373401 /nfs/dbraw/zinc/37/34/01/569373401.db2.gz XKGFODKDPVMJSW-GFCCVEGCSA-N 1 2 436.310 1.127 50 0 IDAALO CN(CCNC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccccc1 ZINC000095482171 569374319 /nfs/dbraw/zinc/37/43/19/569374319.db2.gz SVBLWOINZOJREN-UHFFFAOYSA-N 1 2 430.574 1.630 50 0 IDAALO COC(=O)Cn1ncc2c1nc[nH+]c2N1CC[C@H](OC)C[C@H]1CNC(=O)OC(C)(C)C ZINC000096005730 569379372 /nfs/dbraw/zinc/37/93/72/569379372.db2.gz PQJSUUXOHGENHB-KBPBESRZSA-N 1 2 434.497 1.508 50 0 IDAALO O=C(NCc1cc[nH+]c(N2CCCC2)c1)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 ZINC000096124026 569385330 /nfs/dbraw/zinc/38/53/30/569385330.db2.gz WKFZLVJRXLWAKE-GOSISDBHSA-N 1 2 433.520 1.585 50 0 IDAALO COCCN1CC[C@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O ZINC000097077882 569402983 /nfs/dbraw/zinc/40/29/83/569402983.db2.gz ZTHXORQIGJZEJH-NRFANRHFSA-N 1 2 435.590 1.509 50 0 IDAALO COCCN1CC[C@H]([N@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O ZINC000097077882 569402985 /nfs/dbraw/zinc/40/29/85/569402985.db2.gz ZTHXORQIGJZEJH-NRFANRHFSA-N 1 2 435.590 1.509 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(F)cc2)cc1 ZINC000055408415 569404759 /nfs/dbraw/zinc/40/47/59/569404759.db2.gz YQKDXCYURNGJAD-OALUTQOASA-N 1 2 440.518 1.513 50 0 IDAALO COCCCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945563 569427998 /nfs/dbraw/zinc/42/79/98/569427998.db2.gz GBHGYESPTACPNY-IBGZPJMESA-N 1 2 432.496 1.551 50 0 IDAALO O=C(NCc1ccccn1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945241 569428036 /nfs/dbraw/zinc/42/80/36/569428036.db2.gz PWDYNAAHJYWPBZ-OAQYLSRUSA-N 1 2 433.512 1.971 50 0 IDAALO COCCn1c(N2CC[NH+](Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952879 569428660 /nfs/dbraw/zinc/42/86/60/569428660.db2.gz GBUWGNGQROFXEE-UHFFFAOYSA-N 1 2 432.912 1.045 50 0 IDAALO O=C(CCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000031810018 569457692 /nfs/dbraw/zinc/45/76/92/569457692.db2.gz RFIYDWSOTCBYNJ-QGZVFWFLSA-N 1 2 439.491 1.429 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000067287080 569467168 /nfs/dbraw/zinc/46/71/68/569467168.db2.gz DUDRMHVOXQKTRB-LJQANCHMSA-N 1 2 431.489 1.705 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000067287080 569467169 /nfs/dbraw/zinc/46/71/69/569467169.db2.gz DUDRMHVOXQKTRB-LJQANCHMSA-N 1 2 431.489 1.705 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)c3cnn(-c4ccccc4)n3)c2)CC1 ZINC000039976081 569482163 /nfs/dbraw/zinc/48/21/63/569482163.db2.gz LSEVLDSKEUHDKZ-UHFFFAOYSA-N 1 2 440.529 1.846 50 0 IDAALO Cc1ccnc(NC(=O)C2CC[NH+](CC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)c1 ZINC000040149596 569492591 /nfs/dbraw/zinc/49/25/91/569492591.db2.gz AFPKGPGBCIVGTA-UHFFFAOYSA-N 1 2 442.520 1.326 50 0 IDAALO CCOC(=O)N1CCN(S(=O)(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2F)CC1 ZINC000040155834 569494059 /nfs/dbraw/zinc/49/40/59/569494059.db2.gz GETKABDOPLFBQW-INIZCTEOSA-N 1 2 425.486 1.257 50 0 IDAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000009637852 569554876 /nfs/dbraw/zinc/55/48/76/569554876.db2.gz JCGIJCYMHFIDLQ-FQEVSTJZSA-N 1 2 440.525 1.960 50 0 IDAALO COc1cc(C2=NC3=[NH+]C(C)=C(C(N)=O)[C@H](c4cccc(O)c4)N3N2)cc(OC)c1OC ZINC000009637913 569554901 /nfs/dbraw/zinc/55/49/01/569554901.db2.gz LLBQJWLYMCTRBB-SFHVURJKSA-N 1 2 437.456 1.855 50 0 IDAALO COc1ccc(CCN2C(=O)C[C@H]([NH+]3CCN(c4ccccc4O)CC3)C2=O)cc1OC ZINC000013096821 132344397 /nfs/dbraw/zinc/34/43/97/132344397.db2.gz VZWMUQXNWLYXMU-IBGZPJMESA-N 1 2 439.512 1.902 50 0 IDAALO Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000013690180 132353605 /nfs/dbraw/zinc/35/36/05/132353605.db2.gz MPWRLNPHYUCKKR-QFIPXVFZSA-N 1 2 449.555 1.473 50 0 IDAALO CC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COC[C@H]3CCCO3)CC2)cc1 ZINC000023674758 519043367 /nfs/dbraw/zinc/04/33/67/519043367.db2.gz CHCPIIQVBBNTRQ-WOJBJXKFSA-N 1 2 440.606 1.847 50 0 IDAALO CCN(CC)C(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(C)cc2)CC1 ZINC000012702000 520441046 /nfs/dbraw/zinc/44/10/46/520441046.db2.gz PLKJDYSBFLKLFP-OAQYLSRUSA-N 1 2 428.577 1.793 50 0 IDAALO CCN(CC)C(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(C)cc2)CC1 ZINC000012702000 520441055 /nfs/dbraw/zinc/44/10/55/520441055.db2.gz PLKJDYSBFLKLFP-OAQYLSRUSA-N 1 2 428.577 1.793 50 0 IDAALO CCOC(=O)CCNC(=O)N1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000012706619 520685932 /nfs/dbraw/zinc/68/59/32/520685932.db2.gz KWEOBMRIXCKOKY-LJQANCHMSA-N 1 2 445.564 1.885 50 0 IDAALO CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCC[NH+]3CCCC3)c(=O)c2c1 ZINC000020682428 520810173 /nfs/dbraw/zinc/81/01/73/520810173.db2.gz DGFITEJSKDWMHV-UHFFFAOYSA-N 1 2 434.562 1.774 50 0 IDAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCCSc2nnc(C)s2)cc1 ZINC000012596682 520975663 /nfs/dbraw/zinc/97/56/63/520975663.db2.gz NFYJBCYKGGVAHX-QGZVFWFLSA-N 1 2 449.602 1.844 50 0 IDAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCCSc2nnc(C)s2)cc1 ZINC000012596682 520975669 /nfs/dbraw/zinc/97/56/69/520975669.db2.gz NFYJBCYKGGVAHX-QGZVFWFLSA-N 1 2 449.602 1.844 50 0 IDAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCc1ccccc1-n1cncn1 ZINC000012315231 521484346 /nfs/dbraw/zinc/48/43/46/521484346.db2.gz BSOWNSRUFPHMHV-OAQYLSRUSA-N 1 2 448.527 1.673 50 0 IDAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCc1ccccc1-n1cncn1 ZINC000012315231 521484354 /nfs/dbraw/zinc/48/43/54/521484354.db2.gz BSOWNSRUFPHMHV-OAQYLSRUSA-N 1 2 448.527 1.673 50 0 IDAALO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1nnc2ccccc2c1=O ZINC000020547390 521817375 /nfs/dbraw/zinc/81/73/75/521817375.db2.gz HRWXZOIZRWVOIU-IBGZPJMESA-N 1 2 435.484 1.816 50 0 IDAALO COC(=O)c1ccc(N2CCN(C(=O)Cn3nnnc3C[NH+]3CCCCCC3)CC2)cc1 ZINC000012430421 522082110 /nfs/dbraw/zinc/08/21/10/522082110.db2.gz WKLMUXNIZIVKMV-UHFFFAOYSA-N 1 2 441.536 1.185 50 0 IDAALO COc1cc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCC2CCOCC2)cc(OC)c1 ZINC000012572712 522385861 /nfs/dbraw/zinc/38/58/61/522385861.db2.gz WCRLHIBLQQOKSG-OAQYLSRUSA-N 1 2 433.549 1.669 50 0 IDAALO COc1cc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCC2CCOCC2)cc(OC)c1 ZINC000012572712 522385865 /nfs/dbraw/zinc/38/58/65/522385865.db2.gz WCRLHIBLQQOKSG-OAQYLSRUSA-N 1 2 433.549 1.669 50 0 IDAALO COc1ccc(-c2csc(NC(=O)CN3CC[NH+](CC(=O)NC4CC4)CC3)n2)cc1 ZINC000022791012 523167996 /nfs/dbraw/zinc/16/79/96/523167996.db2.gz JYIQFWSJMHSWEH-UHFFFAOYSA-N 1 2 429.546 1.653 50 0 IDAALO CCn1cc[nH+]c1CN(C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1OC ZINC000012205140 523526568 /nfs/dbraw/zinc/52/65/68/523526568.db2.gz VVSRVLLGRWBYSO-QGZVFWFLSA-N 1 2 429.521 1.269 50 0 IDAALO C[NH+]1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)CC1 ZINC000020645433 523883345 /nfs/dbraw/zinc/88/33/45/523883345.db2.gz FFHDOJBTOPEDTM-UHFFFAOYSA-N 1 2 438.509 1.850 50 0 IDAALO CCc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)cc1 ZINC000012895501 524007185 /nfs/dbraw/zinc/00/71/85/524007185.db2.gz CCRCDWNICUVYLS-LJQANCHMSA-N 1 2 447.557 1.094 50 0 IDAALO CN1N=C(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)CCC1=O ZINC000011817489 524029693 /nfs/dbraw/zinc/02/96/93/524029693.db2.gz PSLGJNLUMHJPPY-SFHVURJKSA-N 1 2 440.548 1.357 50 0 IDAALO CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851477 524039926 /nfs/dbraw/zinc/03/99/26/524039926.db2.gz OOSZCQNRABZPPB-GOSISDBHSA-N 1 2 428.464 1.280 50 0 IDAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC(CN3CCCC3=O)CC2)cc1 ZINC000012586405 524462256 /nfs/dbraw/zinc/46/22/56/524462256.db2.gz OXISXMRUMCRUGQ-OAQYLSRUSA-N 1 2 426.561 1.547 50 0 IDAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC(CN3CCCC3=O)CC2)cc1 ZINC000012586405 524462266 /nfs/dbraw/zinc/46/22/66/524462266.db2.gz OXISXMRUMCRUGQ-OAQYLSRUSA-N 1 2 426.561 1.547 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)NC(C)(C)C)CC2)cc1NC(C)=O ZINC000022531125 525028667 /nfs/dbraw/zinc/02/86/67/525028667.db2.gz MJVYGNOLASMZNH-UHFFFAOYSA-N 1 2 440.566 1.265 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)NC(C)(C)C)CC2)cc1NC(C)=O ZINC000022531125 525028676 /nfs/dbraw/zinc/02/86/76/525028676.db2.gz MJVYGNOLASMZNH-UHFFFAOYSA-N 1 2 440.566 1.265 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000012533817 525034198 /nfs/dbraw/zinc/03/41/98/525034198.db2.gz BIFZWNFXAZMBKN-NRFANRHFSA-N 1 2 444.557 1.588 50 0 IDAALO CS(=O)(=O)CC[C@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)N1Cc2ccccc2C1=O ZINC000020531462 525132028 /nfs/dbraw/zinc/13/20/28/525132028.db2.gz BVXDVZVHKMINSG-LJQANCHMSA-N 1 2 442.541 1.190 50 0 IDAALO Cc1ccccc1NC(=O)N1CCN(c2nc(-n3cc[nH+]c3)nc(N3CCOCC3)n2)CC1 ZINC000035598026 525249300 /nfs/dbraw/zinc/24/93/00/525249300.db2.gz QZOXUFQEAKSENP-UHFFFAOYSA-N 1 2 449.519 1.556 50 0 IDAALO COc1ccc([C@@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000020556184 525266606 /nfs/dbraw/zinc/26/66/06/525266606.db2.gz UFEBVKXHLORHNB-JOCHJYFZSA-N 1 2 447.543 1.920 50 0 IDAALO Cc1ccc(S(=O)(=O)N(CC(=O)N(C(C)C)C(C)C)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996802 525503598 /nfs/dbraw/zinc/50/35/98/525503598.db2.gz KVOADEPYWAUIEM-UHFFFAOYSA-N 1 2 438.594 1.999 50 0 IDAALO Cc1ccc(-n2nc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ncn(C)c(=O)c32)cc1 ZINC000035512059 525925057 /nfs/dbraw/zinc/92/50/57/525925057.db2.gz WKROGHXAWUIDFO-UHFFFAOYSA-N 1 2 429.484 1.785 50 0 IDAALO C[C@H](Oc1ccccc1)C(=O)N1CC[NH+](CCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000020891151 525953306 /nfs/dbraw/zinc/95/33/06/525953306.db2.gz GWXDZAYHXLBWDF-KRWDZBQOSA-N 1 2 425.485 1.757 50 0 IDAALO C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847834 526145103 /nfs/dbraw/zinc/14/51/03/526145103.db2.gz AJEFRKXBPKDVAQ-OAHLLOKOSA-N 1 2 446.529 1.208 50 0 IDAALO O=C(NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc2c(c1)OCO2 ZINC000012163097 526268630 /nfs/dbraw/zinc/26/86/30/526268630.db2.gz NTTCLEBZGFAFTO-UHFFFAOYSA-N 1 2 432.502 1.082 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)NCc1ccccc1OC(F)(F)F ZINC000022849484 526769578 /nfs/dbraw/zinc/76/95/78/526769578.db2.gz IZEGSMUBMXRCID-UHFFFAOYSA-N 1 2 442.482 1.832 50 0 IDAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)NC[C@@H]1COc2ccccc2O1 ZINC000022774633 526774479 /nfs/dbraw/zinc/77/44/79/526774479.db2.gz HRWZRZVDVCLXGF-GOSISDBHSA-N 1 2 425.485 1.489 50 0 IDAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccccc1F ZINC000015823690 527053156 /nfs/dbraw/zinc/05/31/56/527053156.db2.gz WDNUTSPLJWVYSR-UHFFFAOYSA-N 1 2 432.521 1.934 50 0 IDAALO O=C(C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCC[NH+]1CCOCC1 ZINC000020765935 527096761 /nfs/dbraw/zinc/09/67/61/527096761.db2.gz FDOFONARKNSTDH-QGZVFWFLSA-N 1 2 441.937 1.791 50 0 IDAALO Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)NCC[NH+]1CCOCC1 ZINC000020991726 527530937 /nfs/dbraw/zinc/53/09/37/527530937.db2.gz HBGVFCMAPSPNSL-UHFFFAOYSA-N 1 2 427.553 1.260 50 0 IDAALO O=C(c1nnc(N2CCCCC2)c2ccccc21)N1CCN(CC[NH+]2CCOCC2)CC1 ZINC000034837268 555914578 /nfs/dbraw/zinc/91/45/78/555914578.db2.gz APCXBHCIUYSJPD-UHFFFAOYSA-N 1 2 438.576 1.710 50 0 IDAALO O=C(c1nnc(N2CCCCC2)c2ccccc21)N1CC[NH+](CCN2CCOCC2)CC1 ZINC000034837268 555914579 /nfs/dbraw/zinc/91/45/79/555914579.db2.gz APCXBHCIUYSJPD-UHFFFAOYSA-N 1 2 438.576 1.710 50 0 IDAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)N4CCCC4)CC3)C2=O)cc1 ZINC000004704135 556006906 /nfs/dbraw/zinc/00/69/06/556006906.db2.gz NKUZGEIYYHPQJE-LJQANCHMSA-N 1 2 427.501 1.830 50 0 IDAALO O=C(CN1CCN(CC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1)Nc1ccc(F)cc1 ZINC000032759663 556320239 /nfs/dbraw/zinc/32/02/39/556320239.db2.gz BAZGMPXWPJNVLH-UHFFFAOYSA-N 1 2 440.523 1.126 50 0 IDAALO O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCC[NH+]1CCOCC1 ZINC000013942041 556338907 /nfs/dbraw/zinc/33/89/07/556338907.db2.gz UVFVXXXARYIBOS-UHFFFAOYSA-N 1 2 425.551 1.079 50 0 IDAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCc1c(C)nn(CC)c1C ZINC000011765275 556349556 /nfs/dbraw/zinc/34/95/56/556349556.db2.gz UCGCSSLIUWFWKO-HXUWFJFHSA-N 1 2 427.549 1.925 50 0 IDAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCc1c(C)nn(CC)c1C ZINC000011765275 556349557 /nfs/dbraw/zinc/34/95/57/556349557.db2.gz UCGCSSLIUWFWKO-HXUWFJFHSA-N 1 2 427.549 1.925 50 0 IDAALO Cn1c2nc(SCC[NH+]3CCOCC3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000032815347 556407734 /nfs/dbraw/zinc/40/77/34/556407734.db2.gz RQMADEYQXOZJTL-UHFFFAOYSA-N 1 2 443.573 1.491 50 0 IDAALO O=C([C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000032823377 556407987 /nfs/dbraw/zinc/40/79/87/556407987.db2.gz CJAYATVHYPAZTB-UXHICEINSA-N 1 2 428.533 1.708 50 0 IDAALO O=C([C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000032823378 556408015 /nfs/dbraw/zinc/40/80/15/556408015.db2.gz CJAYATVHYPAZTB-WOJBJXKFSA-N 1 2 428.533 1.708 50 0 IDAALO CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CC[N@H+](CCC(=O)OC)C2 ZINC000014749398 556442491 /nfs/dbraw/zinc/44/24/91/556442491.db2.gz DUSOPWFOESMZLE-UHFFFAOYSA-N 1 2 425.533 1.787 50 0 IDAALO CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CC[N@@H+](CCC(=O)OC)C2 ZINC000014749398 556442496 /nfs/dbraw/zinc/44/24/96/556442496.db2.gz DUSOPWFOESMZLE-UHFFFAOYSA-N 1 2 425.533 1.787 50 0 IDAALO COc1ccc(OC)c(C(=O)NCCc2nnc(SCC[NH+]3CCOCC3)n2C)c1 ZINC000015006162 556481610 /nfs/dbraw/zinc/48/16/10/556481610.db2.gz RGLZQLDSLOJWKW-UHFFFAOYSA-N 1 2 435.550 1.229 50 0 IDAALO O=C(c1sccc1S(=O)(=O)N1CCOCC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000029893135 556485800 /nfs/dbraw/zinc/48/58/00/556485800.db2.gz VIQRDNNRMZKYPA-UHFFFAOYSA-N 1 2 435.571 1.727 50 0 IDAALO COc1cccc([C@H](NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)c2[nH+]ccn2C)c1 ZINC000029975709 556487661 /nfs/dbraw/zinc/48/76/61/556487661.db2.gz APMIYYUGUQYLIZ-UXHICEINSA-N 1 2 432.484 1.755 50 0 IDAALO CNC(=O)Nc1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000015415542 556526824 /nfs/dbraw/zinc/52/68/24/556526824.db2.gz CEPONMZLWLCCDN-QGZVFWFLSA-N 1 2 437.460 1.728 50 0 biogenic IDAALO CNC(=O)Nc1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000015415542 556526825 /nfs/dbraw/zinc/52/68/25/556526825.db2.gz CEPONMZLWLCCDN-QGZVFWFLSA-N 1 2 437.460 1.728 50 0 biogenic IDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N(C)C)c1)[N@H+](C)CC3)OCO2 ZINC000015415338 556526874 /nfs/dbraw/zinc/52/68/74/556526874.db2.gz HPRYQYFPGAOVAT-GOSISDBHSA-N 1 2 436.472 1.679 50 0 biogenic IDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N(C)C)c1)[N@@H+](C)CC3)OCO2 ZINC000015415338 556526877 /nfs/dbraw/zinc/52/68/77/556526877.db2.gz HPRYQYFPGAOVAT-GOSISDBHSA-N 1 2 436.472 1.679 50 0 biogenic IDAALO C[C@@H]1C[S@](=O)CC[N@@H+]1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000072308401 556566238 /nfs/dbraw/zinc/56/62/38/556566238.db2.gz FGTZRRPWEONOOD-ASHKIFAZSA-N 1 2 448.010 1.906 50 0 IDAALO C[C@@H]1C[S@](=O)CC[N@H+]1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000072308401 556566240 /nfs/dbraw/zinc/56/62/40/556566240.db2.gz FGTZRRPWEONOOD-ASHKIFAZSA-N 1 2 448.010 1.906 50 0 IDAALO COc1ccccc1Nc1nc(N)nc(C[NH+]2CCC([C@]3(C)NC(=O)NC3=O)CC2)n1 ZINC000072308904 556568251 /nfs/dbraw/zinc/56/82/51/556568251.db2.gz CNUYEITUIKYBOR-FQEVSTJZSA-N 1 2 426.481 1.016 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)Cn3cc[nH+]c3)CC2)cc1OC ZINC000032912130 556585496 /nfs/dbraw/zinc/58/54/96/556585496.db2.gz ADSYQKZWCSVYCL-OAHLLOKOSA-N 1 2 436.534 1.506 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2)CC1 ZINC000035681082 556589553 /nfs/dbraw/zinc/58/95/53/556589553.db2.gz RGXCIOQIRAIULY-UHFFFAOYSA-N 1 2 432.571 1.678 50 0 IDAALO O=C(CSCc1nnc(C(=O)Nc2cccc(F)c2)s1)NCC[NH+]1CCOCC1 ZINC000032987271 556607256 /nfs/dbraw/zinc/60/72/56/556607256.db2.gz ICRPOYAWRUBDSZ-UHFFFAOYSA-N 1 2 439.538 1.611 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)[nH+]cn3)CC2)c(OC)c1 ZINC000038530951 556613451 /nfs/dbraw/zinc/61/34/51/556613451.db2.gz KHEMHUYBXVBHSC-UHFFFAOYSA-N 1 2 447.561 1.995 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc[nH+]3)CC2)c(OC)c1 ZINC000038530951 556613453 /nfs/dbraw/zinc/61/34/53/556613453.db2.gz KHEMHUYBXVBHSC-UHFFFAOYSA-N 1 2 447.561 1.995 50 0 IDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016638079 556619231 /nfs/dbraw/zinc/61/92/31/556619231.db2.gz UTPSXYLDZLDWDL-UHFFFAOYSA-N 1 2 430.530 1.373 50 0 IDAALO COC(=O)c1ccc2c(c1)nc(C[N@H+](C)[C@H](C)c1ccc(S(N)(=O)=O)cc1)[nH]c2=O ZINC000016699141 556629126 /nfs/dbraw/zinc/62/91/26/556629126.db2.gz XHZPDTJJGWGFPU-GFCCVEGCSA-N 1 2 430.486 1.962 50 0 IDAALO COC(=O)c1ccc2c(c1)nc(C[N@@H+](C)[C@H](C)c1ccc(S(N)(=O)=O)cc1)[nH]c2=O ZINC000016699141 556629129 /nfs/dbraw/zinc/62/91/29/556629129.db2.gz XHZPDTJJGWGFPU-GFCCVEGCSA-N 1 2 430.486 1.962 50 0 IDAALO O=C(CNC(=O)c1ccc(Br)o1)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000016830541 556645307 /nfs/dbraw/zinc/64/53/07/556645307.db2.gz YVQVPLRNYVNSGX-OAHLLOKOSA-N 1 2 436.306 1.962 50 0 IDAALO Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)NCC(C)(C)[NH+]2CCOCC2)C(C)C)c1 ZINC000011762182 556654477 /nfs/dbraw/zinc/65/44/77/556654477.db2.gz HJGUJMWOHQXZCV-FQEVSTJZSA-N 1 2 433.549 1.520 50 0 IDAALO CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1Cl)C(=O)NCC[NH+]1CCOCC1 ZINC000032927490 556656330 /nfs/dbraw/zinc/65/63/30/556656330.db2.gz WVWUOKQMPZTTTC-QAPCUYQASA-N 1 2 431.986 1.790 50 0 IDAALO CC(C)(CNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)[NH+]1CCOCC1 ZINC000017124366 556668938 /nfs/dbraw/zinc/66/89/38/556668938.db2.gz OKPXKZYHRPJYQM-UHFFFAOYSA-N 1 2 444.985 1.467 50 0 IDAALO COc1ccc(C(=O)N2CC[NH+](CCNC(=O)c3nc4ccccc4c(=O)[nH]3)CC2)cc1 ZINC000044921862 556682053 /nfs/dbraw/zinc/68/20/53/556682053.db2.gz QIMKAFNBOJKGIU-UHFFFAOYSA-N 1 2 435.484 1.120 50 0 IDAALO COc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc[nH+]4)CC3)n2)cc1OC ZINC000044921838 556682154 /nfs/dbraw/zinc/68/21/54/556682154.db2.gz JWSOLRZXCFFOJI-UHFFFAOYSA-N 1 2 435.484 1.671 50 0 IDAALO COc1ccc(CN2C(=O)N[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2=O)cc1 ZINC000206257005 556749751 /nfs/dbraw/zinc/74/97/51/556749751.db2.gz LLHCODCPJJBINP-LJQANCHMSA-N 1 2 437.500 1.640 50 0 IDAALO Cn1cc[nH+]c1[C@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(F)cc1 ZINC000010656681 556755701 /nfs/dbraw/zinc/75/57/01/556755701.db2.gz IXJRBELMLUHZBJ-LJQANCHMSA-N 1 2 441.488 1.894 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c(=O)n(C)c1=O ZINC000058128712 556759947 /nfs/dbraw/zinc/75/99/47/556759947.db2.gz DQFOXRYBKAANNA-UHFFFAOYSA-N 1 2 440.447 1.464 50 0 IDAALO CCCn1c(N)c(C(=O)C[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c(=O)n(C)c1=O ZINC000058128712 556759948 /nfs/dbraw/zinc/75/99/48/556759948.db2.gz DQFOXRYBKAANNA-UHFFFAOYSA-N 1 2 440.447 1.464 50 0 IDAALO CCN1CC[NH+](CCCNC(=O)c2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1 ZINC000033060167 556816712 /nfs/dbraw/zinc/81/67/12/556816712.db2.gz UPJOQESAHGVMHF-UHFFFAOYSA-N 1 2 432.550 1.556 50 0 IDAALO CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N(CC[NH+]4CCOCC4)C3)CC2)cc1 ZINC000019635680 556835092 /nfs/dbraw/zinc/83/50/92/556835092.db2.gz JATXCKCAMFZSQO-NRFANRHFSA-N 1 2 442.560 1.109 50 0 IDAALO COc1cc(OC)cc(C(=O)NCCS(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000022998106 556838836 /nfs/dbraw/zinc/83/88/36/556838836.db2.gz JITNOAXXYHNEJC-UHFFFAOYSA-N 1 2 447.557 1.581 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)CC1 ZINC000067604469 556843748 /nfs/dbraw/zinc/84/37/48/556843748.db2.gz WKOSBNUPNSIHTG-UHFFFAOYSA-N 1 2 431.514 1.787 50 0 IDAALO COc1cccc(CN(C)S(=O)(=O)NCC[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000096795030 556845991 /nfs/dbraw/zinc/84/59/91/556845991.db2.gz OGJUKUITQRQUIO-UHFFFAOYSA-N 1 2 436.553 1.923 50 0 IDAALO Cc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)c1cn(CC[NH+]2CCOCC2)nn1 ZINC000067727037 556846363 /nfs/dbraw/zinc/84/63/63/556846363.db2.gz SLURPMSCMCRAKQ-UHFFFAOYSA-N 1 2 427.484 1.482 50 0 IDAALO O=C([C@H]1CCC(=O)N(CCCN2CCCC2=O)C1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000019720663 556876452 /nfs/dbraw/zinc/87/64/52/556876452.db2.gz IBCBGPVARROLFZ-FQEVSTJZSA-N 1 2 444.551 1.721 50 0 IDAALO CNC(=O)c1cc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)ccc1OC ZINC000071754817 556887447 /nfs/dbraw/zinc/88/74/47/556887447.db2.gz QLDJKZALEDRULN-UHFFFAOYSA-N 1 2 433.530 1.366 50 0 IDAALO CN1CCN(S(=O)(=O)c2cc(C(=O)NCCCn3cc[nH+]c3)ccc2Cl)CC1 ZINC000072140570 556899373 /nfs/dbraw/zinc/89/93/73/556899373.db2.gz USIBYQNWQJWWHJ-UHFFFAOYSA-N 1 2 425.942 1.293 50 0 IDAALO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000019809679 556918479 /nfs/dbraw/zinc/91/84/79/556918479.db2.gz QDBSMIQJRGEAFP-SFHVURJKSA-N 1 2 434.562 1.564 50 0 IDAALO COc1ccccc1N1CC[NH+]([C@H]2CN(Cc3ccc4c(c3)OCCO4)C[C@@H]2O)CC1 ZINC000019838336 556928691 /nfs/dbraw/zinc/92/86/91/556928691.db2.gz LTALTUKJZFZFOI-SFTDATJTSA-N 1 2 425.529 1.834 50 0 IDAALO CCOc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000019943129 556953744 /nfs/dbraw/zinc/95/37/44/556953744.db2.gz NGFGBRLUILQRMA-UHFFFAOYSA-N 1 2 447.557 1.729 50 0 IDAALO Cn1c2nc(SCC[NH+]3CCOCC3)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000019973497 556956426 /nfs/dbraw/zinc/95/64/26/556956426.db2.gz WAIRJPYCEDNBJB-UHFFFAOYSA-N 1 2 429.546 1.480 50 0 IDAALO Cc1cccc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)c1 ZINC000020061975 556976321 /nfs/dbraw/zinc/97/63/21/556976321.db2.gz DIZKIDJZGOCQKS-QGZVFWFLSA-N 1 2 438.532 1.325 50 0 IDAALO Cc1c(Br)c(=O)oc2cc(OCC(=O)NCC[NH+]3CCOCC3)ccc12 ZINC000020426373 557015531 /nfs/dbraw/zinc/01/55/31/557015531.db2.gz IIYJNEKXXZGTDT-UHFFFAOYSA-N 1 2 425.279 1.691 50 0 IDAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C ZINC000010737410 557022346 /nfs/dbraw/zinc/02/23/46/557022346.db2.gz QNNCPAWRZLTPGW-UHFFFAOYSA-N 1 2 431.518 1.134 50 0 IDAALO CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCCn3cc[nH+]c3)n2)CC1 ZINC000023142261 557024521 /nfs/dbraw/zinc/02/45/21/557024521.db2.gz IQXBYSOYJBIJAX-UHFFFAOYSA-N 1 2 441.561 1.402 50 0 IDAALO CNC(=O)c1nn(CN2CC[NH+](Cc3ccc(OC)c(F)c3)CC2)c(=O)c2ccccc21 ZINC000022932836 557050864 /nfs/dbraw/zinc/05/08/64/557050864.db2.gz HUUIHINVDJSGPV-UHFFFAOYSA-N 1 2 439.491 1.679 50 0 IDAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)OC)cn3C2CC2)CC1 ZINC000051364272 557057834 /nfs/dbraw/zinc/05/78/34/557057834.db2.gz PLOCTXRNASYIFT-UHFFFAOYSA-N 1 2 431.464 1.947 50 0 IDAALO COc1cccc(S(=O)(=O)N2CCN(c3cc(-n4c[nH+]c(C)c4C)ncn3)CC2)c1 ZINC000082230529 557061534 /nfs/dbraw/zinc/06/15/34/557061534.db2.gz FWVOERUIJOGDBB-UHFFFAOYSA-N 1 2 428.518 1.799 50 0 IDAALO Cc1noc(C)c1S(=O)(=O)N1CC[NH+](CCCc2nnnn2-c2ccccc2)CC1 ZINC000048324674 557065692 /nfs/dbraw/zinc/06/56/92/557065692.db2.gz ORLBSPWKPLLBBT-UHFFFAOYSA-N 1 2 431.522 1.206 50 0 IDAALO Cn1c(=O)c2cc(C(=O)N3CCC[N@H+](Cc4ccc(Cl)cc4)CC3)cnc2n(C)c1=O ZINC000023182776 557071142 /nfs/dbraw/zinc/07/11/42/557071142.db2.gz XLOAFFWFZDFQGC-UHFFFAOYSA-N 1 2 441.919 1.634 50 0 IDAALO Cn1c(=O)c2cc(C(=O)N3CCC[N@@H+](Cc4ccc(Cl)cc4)CC3)cnc2n(C)c1=O ZINC000023182776 557071147 /nfs/dbraw/zinc/07/11/47/557071147.db2.gz XLOAFFWFZDFQGC-UHFFFAOYSA-N 1 2 441.919 1.634 50 0 IDAALO C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000023247990 557077913 /nfs/dbraw/zinc/07/79/13/557077913.db2.gz JGCJAUSVWSWPCT-SFHVURJKSA-N 1 2 427.549 1.380 50 0 IDAALO CC(C)CNC(=O)C[NH+]1CCN(Cn2nc(-c3ccc4c(c3)OCO4)oc2=S)CC1 ZINC000023254189 557079198 /nfs/dbraw/zinc/07/91/98/557079198.db2.gz BFGCQEFKAKETTA-UHFFFAOYSA-N 1 2 433.534 1.949 50 0 IDAALO O=C([C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCN(c2ccccc2Cl)CC1 ZINC000023339408 557085516 /nfs/dbraw/zinc/08/55/16/557085516.db2.gz OSWRPOQXDDUYQF-GOSISDBHSA-N 1 2 434.968 1.559 50 0 IDAALO Cc1cccc(N2C[C@@H](C(=O)N3CCN(c4[nH+]cnc5c4cnn5C)CC3)CC2=O)c1C ZINC000023461686 557093202 /nfs/dbraw/zinc/09/32/02/557093202.db2.gz FQRXJHNATBWNPC-KRWDZBQOSA-N 1 2 433.516 1.682 50 0 IDAALO Cn1c(SCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)nnc1-c1cccnc1 ZINC000023632847 557101773 /nfs/dbraw/zinc/10/17/73/557101773.db2.gz QLEDCZDLXGRYMS-IBGZPJMESA-N 1 2 438.557 1.986 50 0 IDAALO Cn1c(SCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)nnc1-c1cccnc1 ZINC000023632847 557101776 /nfs/dbraw/zinc/10/17/76/557101776.db2.gz QLEDCZDLXGRYMS-IBGZPJMESA-N 1 2 438.557 1.986 50 0 IDAALO COc1ccc(C[NH+]2CCN(C(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)cc1OC ZINC000023740759 557112869 /nfs/dbraw/zinc/11/28/69/557112869.db2.gz NGDSXJRSWRDAJJ-QFIPXVFZSA-N 1 2 430.505 1.069 50 0 IDAALO O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023819147 557118728 /nfs/dbraw/zinc/11/87/28/557118728.db2.gz CBFWOTQUAPEPQK-HXUWFJFHSA-N 1 2 444.557 1.497 50 0 IDAALO CCN1C[C@H](CN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)Oc2ccccc21 ZINC000023847167 557120654 /nfs/dbraw/zinc/12/06/54/557120654.db2.gz UYTFQXTZHDLCGN-SFHVURJKSA-N 1 2 445.589 1.741 50 0 IDAALO Cc1nc2cc(C)ccn2c1C[NH+]1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000024762198 557164657 /nfs/dbraw/zinc/16/46/57/557164657.db2.gz CVBDKNBIVFFOFX-UHFFFAOYSA-N 1 2 449.511 1.754 50 0 IDAALO Cc1[nH+]c2cc(C)ccn2c1CN1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000024762198 557164663 /nfs/dbraw/zinc/16/46/63/557164663.db2.gz CVBDKNBIVFFOFX-UHFFFAOYSA-N 1 2 449.511 1.754 50 0 IDAALO C[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O ZINC000024987108 557186461 /nfs/dbraw/zinc/18/64/61/557186461.db2.gz JLFDJTZWVFZXQU-OAHLLOKOSA-N 1 2 436.468 1.324 50 0 IDAALO CCCn1c2nc(-c3ccc4c(c3)OCCO4)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000025479907 557211903 /nfs/dbraw/zinc/21/19/03/557211903.db2.gz BGOUTWGGXUVGMQ-UHFFFAOYSA-N 1 2 441.488 1.067 50 0 IDAALO CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000025748762 557224210 /nfs/dbraw/zinc/22/42/10/557224210.db2.gz QKSYEPLBPOQFND-MRXNPFEDSA-N 1 2 447.598 1.453 50 0 IDAALO O=C1c2ccccc2C(=O)N1CCC[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000025786137 557226857 /nfs/dbraw/zinc/22/68/57/557226857.db2.gz XPJCJJJLLPWEDY-UHFFFAOYSA-N 1 2 431.489 1.818 50 0 IDAALO CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039516 557232495 /nfs/dbraw/zinc/23/24/95/557232495.db2.gz OUTMWUYZKMKNAI-HYBUGGRVSA-N 1 2 448.479 1.357 50 0 IDAALO CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039516 557232502 /nfs/dbraw/zinc/23/25/02/557232502.db2.gz OUTMWUYZKMKNAI-HYBUGGRVSA-N 1 2 448.479 1.357 50 0 IDAALO CC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1C[N@@H+](Cc3ccccc3)CCN21 ZINC000018113426 557237900 /nfs/dbraw/zinc/23/79/00/557237900.db2.gz KQQVTBQWVMRKSI-HXUWFJFHSA-N 1 2 447.495 1.244 50 0 IDAALO CC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1C[N@H+](Cc3ccccc3)CCN21 ZINC000018113426 557237903 /nfs/dbraw/zinc/23/79/03/557237903.db2.gz KQQVTBQWVMRKSI-HXUWFJFHSA-N 1 2 447.495 1.244 50 0 IDAALO CC(C)(CNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)[NH+]1CCOCC1 ZINC000018183442 557246637 /nfs/dbraw/zinc/24/66/37/557246637.db2.gz SKPOUZBZDNXQDB-UHFFFAOYSA-N 1 2 434.562 1.075 50 0 IDAALO O=C(C[N@@H+]1CCC[C@@H]1C(=O)NCc1ccco1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000027142039 557257876 /nfs/dbraw/zinc/25/78/76/557257876.db2.gz YMCCWRIYLGNOJM-MRXNPFEDSA-N 1 2 428.445 1.480 50 0 IDAALO O=C(C[N@H+]1CCC[C@@H]1C(=O)NCc1ccco1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000027142039 557257877 /nfs/dbraw/zinc/25/78/77/557257877.db2.gz YMCCWRIYLGNOJM-MRXNPFEDSA-N 1 2 428.445 1.480 50 0 IDAALO C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccncc3)CC1)C2=O ZINC000023653571 557370487 /nfs/dbraw/zinc/37/04/87/557370487.db2.gz NOHZOGBJXRYYRJ-HXOBKFHXSA-N 1 2 427.549 1.863 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)CC1 ZINC000040450458 557734223 /nfs/dbraw/zinc/73/42/23/557734223.db2.gz OJOVOVVNSUDKKC-UHFFFAOYSA-N 1 2 428.352 1.684 50 0 IDAALO O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020116633 563023817 /nfs/dbraw/zinc/02/38/17/563023817.db2.gz IVNQZWDCESWYQG-UHFFFAOYSA-N 1 2 442.497 1.215 50 0 IDAALO C[C@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000019077481 568638478 /nfs/dbraw/zinc/63/84/78/568638478.db2.gz NJXRMKHOTPZFEZ-ZDUSSCGKSA-N 1 2 432.531 1.102 50 0 IDAALO NC(=O)c1c2c(sc1NC(=O)CSc1[nH+]cnc3c1cnn3CCO)CCCC2 ZINC000001891279 568742085 /nfs/dbraw/zinc/74/20/85/568742085.db2.gz OQTIDSPBHAUGGS-UHFFFAOYSA-N 1 2 432.531 1.589 50 0 IDAALO COCCNC(=O)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1 ZINC000263617031 568777062 /nfs/dbraw/zinc/77/70/62/568777062.db2.gz LTDVHHZFROIBAQ-HXUWFJFHSA-N 1 2 432.500 1.599 50 0 IDAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5cnccn5)CC4)c3CO2)cc1 ZINC000263619297 568778049 /nfs/dbraw/zinc/77/80/49/568778049.db2.gz YAAPKVCSDYXDMR-QFIPXVFZSA-N 1 2 449.515 1.743 50 0 IDAALO CCS(=O)(=O)N1CCC(C(=O)Nc2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)CC1 ZINC000032123786 568781680 /nfs/dbraw/zinc/78/16/80/568781680.db2.gz PNUZQCRJGABQPK-UHFFFAOYSA-N 1 2 439.534 1.412 50 0 biogenic IDAALO CCS(=O)(=O)N1CCC(C(=O)Nc2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)CC1 ZINC000032123786 568781681 /nfs/dbraw/zinc/78/16/81/568781681.db2.gz PNUZQCRJGABQPK-UHFFFAOYSA-N 1 2 439.534 1.412 50 0 biogenic IDAALO COC(=O)c1cc(S(=O)(=O)NCC[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c[nH]1 ZINC000015731735 568814696 /nfs/dbraw/zinc/81/46/96/568814696.db2.gz HYPWETQPOYTHOR-UHFFFAOYSA-N 1 2 440.953 1.864 50 0 IDAALO Cc1c2cnn(CC(=O)NCC[NH+]3CCOCC3)c(=O)c2c(C)n1Cc1ccc(C)cc1 ZINC000015941284 568859443 /nfs/dbraw/zinc/85/94/43/568859443.db2.gz PMLYSEWXDLRJDE-UHFFFAOYSA-N 1 2 437.544 1.620 50 0 IDAALO O=S(=O)(NC1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000575608588 568878430 /nfs/dbraw/zinc/87/84/30/568878430.db2.gz OQXASKNGVLPVPU-AWEZNQCLSA-N 1 2 426.482 1.635 50 0 IDAALO COC(=O)c1cc(S(=O)(=O)NC[C@@H]2C[N@@H+](C3CC3)CCO2)ccc1Br ZINC000089404345 568922692 /nfs/dbraw/zinc/92/26/92/568922692.db2.gz DJMKLPDUKARPKC-GFCCVEGCSA-N 1 2 433.324 1.377 50 0 IDAALO COC(=O)c1cc(S(=O)(=O)NC[C@@H]2C[N@H+](C3CC3)CCO2)ccc1Br ZINC000089404345 568922693 /nfs/dbraw/zinc/92/26/93/568922693.db2.gz DJMKLPDUKARPKC-GFCCVEGCSA-N 1 2 433.324 1.377 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(C)cc2)cc1 ZINC000054306927 568937428 /nfs/dbraw/zinc/93/74/28/568937428.db2.gz PQLQNMHHFGEQRB-PMACEKPBSA-N 1 2 436.555 1.683 50 0 IDAALO C[C@@H]1CN(C(=O)COc2coc(C[NH+]3CCN(c4ccccc4)CC3)cc2=O)C[C@H](C)O1 ZINC000016689923 568938376 /nfs/dbraw/zinc/93/83/76/568938376.db2.gz WBADWPJAUKPTHN-KDURUIRLSA-N 1 2 441.528 1.977 50 0 IDAALO COC(=O)Cn1cc[nH+]c1CNC(=O)[C@@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1 ZINC000089587468 568938737 /nfs/dbraw/zinc/93/87/37/568938737.db2.gz ZEVSHAVSQJOXLH-CYBMUJFWSA-N 1 2 449.305 1.796 50 0 IDAALO COc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000064837141 568969504 /nfs/dbraw/zinc/96/95/04/568969504.db2.gz HIVZXOKFSNTLPC-UHFFFAOYSA-N 1 2 440.525 1.952 50 0 IDAALO Cc1noc(C)c1CC(=O)Nc1nc(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)co1 ZINC000207955918 569080342 /nfs/dbraw/zinc/08/03/42/569080342.db2.gz QYNYXQYRUFDYCN-UHFFFAOYSA-N 1 2 440.460 1.622 50 0 IDAALO CCCN1c2ccccc2[C@]2(Nc3ccccc3C(=O)N2CCC[NH+]2CCOCC2)C1=O ZINC000036357542 569085124 /nfs/dbraw/zinc/08/51/24/569085124.db2.gz CLPNRNATXVMMGF-RUZDIDTESA-N 1 2 434.540 1.577 50 0 IDAALO CN(C)S(=O)(=O)c1ccc(COc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)o1 ZINC000036358931 569085371 /nfs/dbraw/zinc/08/53/71/569085371.db2.gz GQGWAADXYJIYTI-UHFFFAOYSA-N 1 2 437.518 1.171 50 0 IDAALO O=C1[C@@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCN1CC1CC1 ZINC000169792349 569105711 /nfs/dbraw/zinc/10/57/11/569105711.db2.gz SCKZITRVGTXFHV-SFHVURJKSA-N 1 2 435.546 1.165 50 0 IDAALO O=C1[C@@H]([N@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCN1CC1CC1 ZINC000169792349 569105712 /nfs/dbraw/zinc/10/57/12/569105712.db2.gz SCKZITRVGTXFHV-SFHVURJKSA-N 1 2 435.546 1.165 50 0 IDAALO CC1CCN(c2cc(-n3cnc(C(=O)N4CCN(c5ncccn5)CC4)c3)nc[nH+]2)CC1 ZINC000065239818 569120690 /nfs/dbraw/zinc/12/06/90/569120690.db2.gz QERDTEYWFNAILS-UHFFFAOYSA-N 1 2 433.520 1.651 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12 ZINC000065270863 569127605 /nfs/dbraw/zinc/12/76/05/569127605.db2.gz ARBVVXDENBFDJA-UHFFFAOYSA-N 1 2 431.496 1.760 50 0 IDAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCOCC1)NCc1ccc(Br)cc1 ZINC000065295127 569131277 /nfs/dbraw/zinc/13/12/77/569131277.db2.gz MXQGTYGARSAZDE-UHFFFAOYSA-N 1 2 431.294 1.742 50 0 IDAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCOCC1)NCc1cccc(Br)c1 ZINC000065295144 569131367 /nfs/dbraw/zinc/13/13/67/569131367.db2.gz QTDNXTSWVRRHKQ-UHFFFAOYSA-N 1 2 431.294 1.742 50 0 IDAALO O=C(/C=C/c1ccccc1)N1CCN(c2nc(-n3cc[nH+]c3)nc(N3CCOCC3)n2)CC1 ZINC000036705747 569134585 /nfs/dbraw/zinc/13/45/85/569134585.db2.gz VQVVRUUDTRRFMJ-VOTSOKGWSA-N 1 2 446.515 1.256 50 0 IDAALO CCOC(=O)C1CC[NH+](CC(=O)Nc2cc(S(N)(=O)=O)ccc2N(CC)CC)CC1 ZINC000170133598 569137337 /nfs/dbraw/zinc/13/73/37/569137337.db2.gz WGIPTAHBNUFIEJ-UHFFFAOYSA-N 1 2 440.566 1.394 50 0 IDAALO COc1c2c(cc3c1[C@@H](CNC(=O)c1ccc4c(c1)NC(=O)CO4)[N@H+](C)CC3)OCO2 ZINC000526052459 569140594 /nfs/dbraw/zinc/14/05/94/569140594.db2.gz GXMBTAUXJFFSEL-OAHLLOKOSA-N 1 2 425.441 1.714 50 0 IDAALO COc1c2c(cc3c1[C@@H](CNC(=O)c1ccc4c(c1)NC(=O)CO4)[N@@H+](C)CC3)OCO2 ZINC000526052459 569140595 /nfs/dbraw/zinc/14/05/95/569140595.db2.gz GXMBTAUXJFFSEL-OAHLLOKOSA-N 1 2 425.441 1.714 50 0 IDAALO COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc3c(c2)OCO3)cc1 ZINC000013371675 569315041 /nfs/dbraw/zinc/31/50/41/569315041.db2.gz BZXFGSOFVLOVPX-LPHOPBHVSA-N 1 2 439.511 1.153 50 0 IDAALO CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(OC)cc2)cc1 ZINC000013372045 569315045 /nfs/dbraw/zinc/31/50/45/569315045.db2.gz XCLZLLSWJIXTJI-PMACEKPBSA-N 1 2 439.555 1.823 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccccc2C)cc1 ZINC000013375879 569315196 /nfs/dbraw/zinc/31/51/96/569315196.db2.gz RBRPJPGZPQYMCG-PMACEKPBSA-N 1 2 436.555 1.683 50 0 IDAALO CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C[N@H+](CC(N)=O)C(C)(C)C ZINC000079075125 569324738 /nfs/dbraw/zinc/32/47/38/569324738.db2.gz SZQOOOFDLGAUOG-UHFFFAOYSA-N 1 2 436.553 1.845 50 0 IDAALO CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C[N@@H+](CC(N)=O)C(C)(C)C ZINC000079075125 569324739 /nfs/dbraw/zinc/32/47/39/569324739.db2.gz SZQOOOFDLGAUOG-UHFFFAOYSA-N 1 2 436.553 1.845 50 0 IDAALO C[C@@H](C(=O)N1CCCCC1)[NH+]1CCN(c2ncnc3c2c(Br)nn3C)CC1 ZINC000079106130 569325918 /nfs/dbraw/zinc/32/59/18/569325918.db2.gz PVDMATAXIBNMCA-ZDUSSCGKSA-N 1 2 436.358 1.649 50 0 IDAALO Cn1c(CN2CCOCC2)cc(=O)c(O)c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000079479369 569330901 /nfs/dbraw/zinc/33/09/01/569330901.db2.gz NLFVYNLLXGPCGK-UHFFFAOYSA-N 1 2 432.952 1.899 50 0 IDAALO O=C1N[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000095350639 569362018 /nfs/dbraw/zinc/36/20/18/569362018.db2.gz AVLRBZAKEAXQOZ-RUZDIDTESA-N 1 2 448.523 1.970 50 0 IDAALO CCc1nsc(N2CCN(C(=O)C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)CC2)n1 ZINC000095428365 569366174 /nfs/dbraw/zinc/36/61/74/569366174.db2.gz ZWBRBQIQUFLRTB-UHFFFAOYSA-N 1 2 431.562 1.825 50 0 IDAALO CCc1nsc(N2CCN(C(=O)C[N@H+]3CCc4cc(OC)c(OC)cc4C3)CC2)n1 ZINC000095428365 569366175 /nfs/dbraw/zinc/36/61/75/569366175.db2.gz ZWBRBQIQUFLRTB-UHFFFAOYSA-N 1 2 431.562 1.825 50 0 IDAALO Cc1nc2ccc(F)cc2c(=O)n1CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000095477441 569373219 /nfs/dbraw/zinc/37/32/19/569373219.db2.gz JPIYAAAABWQLCR-UHFFFAOYSA-N 1 2 438.459 1.917 50 0 IDAALO O=C([C@@H]1CC(=O)N(c2n[nH]c3ccccc32)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000096344127 569396890 /nfs/dbraw/zinc/39/68/90/569396890.db2.gz LWSGDLWQHQFSBU-QGZVFWFLSA-N 1 2 447.495 1.989 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2cccc(C)c2)cc1 ZINC000055408413 569404718 /nfs/dbraw/zinc/40/47/18/569404718.db2.gz VEKVODPGBMFTJY-PMACEKPBSA-N 1 2 436.555 1.683 50 0 IDAALO COC(CNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)OC ZINC000056945509 569428014 /nfs/dbraw/zinc/42/80/14/569428014.db2.gz ZAYJTKUROGIAAD-GOSISDBHSA-N 1 2 448.495 1.133 50 0 IDAALO O=C(COc1coc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O)N1CCOCC1 ZINC000056949784 569428348 /nfs/dbraw/zinc/42/83/48/569428348.db2.gz CRWHSZJSZUSZKZ-UHFFFAOYSA-N 1 2 431.464 1.339 50 0 IDAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCC(=O)N3CCCC3)co2)CC1 ZINC000056949772 569428354 /nfs/dbraw/zinc/42/83/54/569428354.db2.gz XHAODFLJVJVIQY-UHFFFAOYSA-N 1 2 427.501 1.972 50 0 IDAALO COc1ccccc1N1CC[NH+](CCNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000056997593 569428821 /nfs/dbraw/zinc/42/88/21/569428821.db2.gz DRFLHJRKGRLDRU-UHFFFAOYSA-N 1 2 433.530 1.567 50 0 IDAALO COC(=O)c1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000056997894 569428986 /nfs/dbraw/zinc/42/89/86/569428986.db2.gz VBIIIHSAPCHFIH-UHFFFAOYSA-N 1 2 440.500 1.359 50 0 IDAALO COc1ccccc1N1CC[NH+](CCNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000056997885 569429003 /nfs/dbraw/zinc/42/90/03/569429003.db2.gz RNYIBLSGZRXJFU-UHFFFAOYSA-N 1 2 440.500 1.343 50 0 IDAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000056997985 569429015 /nfs/dbraw/zinc/42/90/15/569429015.db2.gz ZCQCRSBNVJJLMM-UHFFFAOYSA-N 1 2 428.464 1.109 50 0 IDAALO O=C(NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000056997926 569429041 /nfs/dbraw/zinc/42/90/41/569429041.db2.gz USNGXOJHQLYKSR-UHFFFAOYSA-N 1 2 444.919 1.623 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286930 569467004 /nfs/dbraw/zinc/46/70/04/569467004.db2.gz ZDSZQHCJBIEEMZ-SFHVURJKSA-N 1 2 432.546 1.777 50 0 IDAALO C[NH+]1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000039939586 569482072 /nfs/dbraw/zinc/48/20/72/569482072.db2.gz WFKXZFBMRIULNW-UHFFFAOYSA-N 1 2 441.513 1.954 50 0 IDAALO O=C([C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000040087826 569486788 /nfs/dbraw/zinc/48/67/88/569486788.db2.gz XOUVRXOLIIZPFC-VQTJNVASSA-N 1 2 428.533 1.708 50 0 IDAALO C[C@@H]1CN(c2ccc(CNC(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)c[nH+]2)CCO1 ZINC000040112426 569488927 /nfs/dbraw/zinc/48/89/27/569488927.db2.gz VPSSHKOBJPMNIM-MRXNPFEDSA-N 1 2 429.521 1.520 50 0 IDAALO COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000040141879 569491776 /nfs/dbraw/zinc/49/17/76/569491776.db2.gz QCXSUOBKJJNNHN-UHFFFAOYSA-N 1 2 429.868 1.486 50 0 IDAALO O=C(NCCCn1cc[nH+]c1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009060291 569499435 /nfs/dbraw/zinc/49/94/35/569499435.db2.gz QDSJOWQQDIYOIH-CQSZACIVSA-N 1 2 434.547 1.495 50 0 IDAALO CC(=O)N1CC[NH+](CCNc2nc(CN3CCOCC3)nc3sc(C)c(C)c32)CC1 ZINC000069443223 569506551 /nfs/dbraw/zinc/50/65/51/569506551.db2.gz LNJXMVDBDPFTCK-UHFFFAOYSA-N 1 2 432.594 1.716 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1 ZINC000009492939 569540674 /nfs/dbraw/zinc/54/06/74/569540674.db2.gz UEABAPWZVPLWFO-ZDUSSCGKSA-N 1 2 431.942 1.804 50 0 IDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1 ZINC000009492939 569540675 /nfs/dbraw/zinc/54/06/75/569540675.db2.gz UEABAPWZVPLWFO-ZDUSSCGKSA-N 1 2 431.942 1.804 50 0 IDAALO CCCCn1c(C[N@@H+]2CCC[C@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009953489 569574669 /nfs/dbraw/zinc/57/46/69/569574669.db2.gz UZWGNDXWHOTUIF-KRWDZBQOSA-N 1 2 438.532 1.432 50 0 IDAALO CCCCn1c(C[N@H+]2CCC[C@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009953489 569574670 /nfs/dbraw/zinc/57/46/70/569574670.db2.gz UZWGNDXWHOTUIF-KRWDZBQOSA-N 1 2 438.532 1.432 50 0 IDAALO C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)NC4=NCCS4)cn1c32 ZINC000008900694 132297356 /nfs/dbraw/zinc/29/73/56/132297356.db2.gz MWLRZKXESMZMGU-LBPRGKRZSA-N 1 2 445.520 1.678 50 0 IDAALO C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009446872 132317910 /nfs/dbraw/zinc/31/79/10/132317910.db2.gz KQPBHEVGGXRURJ-INIZCTEOSA-N 1 2 446.529 1.259 50 0 IDAALO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cc(=O)c2ccccc2o1 ZINC000011027485 132337148 /nfs/dbraw/zinc/33/71/48/132337148.db2.gz XGUQPACAEHYUOB-UHFFFAOYSA-N 1 2 442.497 1.070 50 0 IDAALO CC(C)[N@H+](C)Cc1nnnn1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012435677 519631056 /nfs/dbraw/zinc/63/10/56/519631056.db2.gz VPYQJJDBOQADOA-UHFFFAOYSA-N 1 2 425.459 1.881 50 0 IDAALO CC(C)[N@@H+](C)Cc1nnnn1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012435677 519631059 /nfs/dbraw/zinc/63/10/59/519631059.db2.gz VPYQJJDBOQADOA-UHFFFAOYSA-N 1 2 425.459 1.881 50 0 IDAALO CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCn3cc[nH+]c3)c2c1 ZINC000021325979 520810365 /nfs/dbraw/zinc/81/03/65/520810365.db2.gz WQWSRJWYBYJTAN-UHFFFAOYSA-N 1 2 431.518 1.575 50 0 IDAALO CCOC(=O)N1CCC([NH+]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1 ZINC000035388662 520924790 /nfs/dbraw/zinc/92/47/90/520924790.db2.gz SHHWORREJAFQGS-UHFFFAOYSA-N 1 2 438.550 1.572 50 0 IDAALO CCOC(=O)c1cc(-c2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)s2)on1 ZINC000020994819 521425416 /nfs/dbraw/zinc/42/54/16/521425416.db2.gz RBOZPSLUTCBLSS-UHFFFAOYSA-N 1 2 429.520 1.580 50 0 IDAALO CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012172851 521668293 /nfs/dbraw/zinc/66/82/93/521668293.db2.gz MBBJPKFSIGNKCO-FQEVSTJZSA-N 1 2 444.557 1.311 50 0 IDAALO CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851481 521731659 /nfs/dbraw/zinc/73/16/59/521731659.db2.gz NEWQTUBLFXCYQT-LJQANCHMSA-N 1 2 442.491 1.670 50 0 IDAALO CCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000020758582 521747383 /nfs/dbraw/zinc/74/73/83/521747383.db2.gz SGJMANOHDSNZJZ-GOSISDBHSA-N 1 2 436.472 1.727 50 0 biogenic IDAALO CCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000020758582 521747384 /nfs/dbraw/zinc/74/73/84/521747384.db2.gz SGJMANOHDSNZJZ-GOSISDBHSA-N 1 2 436.472 1.727 50 0 biogenic IDAALO COC(=O)c1cc(S(=O)(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c[nH]1 ZINC000020559009 521906585 /nfs/dbraw/zinc/90/65/85/521906585.db2.gz INYNUKCQWPHSGT-UHFFFAOYSA-N 1 2 427.910 1.840 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)CC1 ZINC000035681039 523914571 /nfs/dbraw/zinc/91/45/71/523914571.db2.gz MTGRNMPAOTYINS-UHFFFAOYSA-N 1 2 436.534 1.889 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2cn(C)nc2C)c(C)c1C ZINC000012760343 524034760 /nfs/dbraw/zinc/03/47/60/524034760.db2.gz WFVQXIRDNMXOIQ-HXUWFJFHSA-N 1 2 427.549 1.703 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2cn(C)nc2C)c(C)c1C ZINC000012760343 524034763 /nfs/dbraw/zinc/03/47/63/524034763.db2.gz WFVQXIRDNMXOIQ-HXUWFJFHSA-N 1 2 427.549 1.703 50 0 IDAALO COc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCCN1CCc2ccccc21 ZINC000012308066 524453238 /nfs/dbraw/zinc/45/32/38/524453238.db2.gz LECPITUKZJIEDD-QFIPXVFZSA-N 1 2 436.556 1.955 50 0 IDAALO COc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCCCN1CCc2ccccc21 ZINC000012308066 524453246 /nfs/dbraw/zinc/45/32/46/524453246.db2.gz LECPITUKZJIEDD-QFIPXVFZSA-N 1 2 436.556 1.955 50 0 IDAALO Cc1cc(C)n(-c2nc3c(c(=O)n(CC[NH+]4CCOCC4)c(=O)n3C)n2CCC(C)C)n1 ZINC000022768302 524499133 /nfs/dbraw/zinc/49/91/33/524499133.db2.gz JGWOTZNSMHEBDU-UHFFFAOYSA-N 1 2 443.552 1.078 50 0 IDAALO COc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)cc1 ZINC000022908840 524508307 /nfs/dbraw/zinc/50/83/07/524508307.db2.gz FDTKXODSAKAIOW-UHFFFAOYSA-N 1 2 444.557 1.804 50 0 IDAALO COc1ccc(NC(=O)c2ccc(-n3cc[nH+]c3)nc2)cc1S(=O)(=O)N1CCOCC1 ZINC000012733805 524631213 /nfs/dbraw/zinc/63/12/13/524631213.db2.gz DUVXKMWZYCETHM-UHFFFAOYSA-N 1 2 443.485 1.549 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000020914147 525032454 /nfs/dbraw/zinc/03/24/54/525032454.db2.gz GUYGTQSHMZYRSH-INIZCTEOSA-N 1 2 436.559 1.931 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000020914147 525032465 /nfs/dbraw/zinc/03/24/65/525032465.db2.gz GUYGTQSHMZYRSH-INIZCTEOSA-N 1 2 436.559 1.931 50 0 IDAALO CS(=O)(=O)NCC1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000042381339 525188330 /nfs/dbraw/zinc/18/83/30/525188330.db2.gz SHGPRFJNOZQOOE-UHFFFAOYSA-N 1 2 437.562 1.415 50 0 IDAALO C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccncc3)CC2)C1=O ZINC000012543351 525242637 /nfs/dbraw/zinc/24/26/37/525242637.db2.gz NFVLNFNUDFAXBN-XMMPIXPASA-N 1 2 435.528 1.669 50 0 IDAALO Cc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1S(=O)(=O)N1CCCCC1 ZINC000021475702 525266822 /nfs/dbraw/zinc/26/68/22/525266822.db2.gz PEDLUBWKTAHFTP-UHFFFAOYSA-N 1 2 426.608 1.788 50 0 IDAALO Cc1ccccc1OCC(=O)N1CC[NH+](CCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000020891181 525279030 /nfs/dbraw/zinc/27/90/30/525279030.db2.gz DGWOXVLYUQSNJI-UHFFFAOYSA-N 1 2 425.485 1.677 50 0 IDAALO COc1ccc2cc(C(=O)N3CCC(CC(=O)NCC[NH+]4CCOCC4)CC3)[nH]c2c1 ZINC000035561993 525620545 /nfs/dbraw/zinc/62/05/45/525620545.db2.gz JERUCEQITDYNKX-UHFFFAOYSA-N 1 2 428.533 1.867 50 0 IDAALO COc1cccc(OCC(=O)NCCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000012163187 526229097 /nfs/dbraw/zinc/22/90/97/526229097.db2.gz MJJTWQJWQBNFPW-UHFFFAOYSA-N 1 2 448.545 1.127 50 0 IDAALO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)CC1 ZINC000022916920 526242500 /nfs/dbraw/zinc/24/25/00/526242500.db2.gz VBEWWWCEQXBAIN-RBUKOAKNSA-N 1 2 441.576 1.769 50 0 IDAALO Cc1cc(C(=O)N2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)n(C)n1 ZINC000020600801 526250519 /nfs/dbraw/zinc/25/05/19/526250519.db2.gz FHZMNAAYXZLYJT-IBGZPJMESA-N 1 2 425.533 1.880 50 0 IDAALO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000012444726 526367235 /nfs/dbraw/zinc/36/72/35/526367235.db2.gz JRSHNZOUQVBVAF-UHFFFAOYSA-N 1 2 432.590 1.866 50 0 IDAALO O=C(NCCc1nccc(-c2ccccc2)n1)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020911488 526461483 /nfs/dbraw/zinc/46/14/83/526461483.db2.gz DHXOVCNZLMVSNB-HXUWFJFHSA-N 1 2 437.544 1.373 50 0 IDAALO O=C(c1cc(Br)ccc1I)N1CC[NH+](CCO)CC1 ZINC000035110084 526599542 /nfs/dbraw/zinc/59/95/42/526599542.db2.gz GIELOOXGVGMMTJ-UHFFFAOYSA-N 1 2 439.091 1.804 50 0 IDAALO O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000021414713 526857331 /nfs/dbraw/zinc/85/73/31/526857331.db2.gz KYEJLYYTHPTABZ-UHFFFAOYSA-N 1 2 426.542 1.949 50 0 IDAALO O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000012436369 527153080 /nfs/dbraw/zinc/15/30/80/527153080.db2.gz RQVHXMHFSYSPIV-NRFANRHFSA-N 1 2 425.508 1.256 50 0 IDAALO Nc1c(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1 ZINC000009580578 527424308 /nfs/dbraw/zinc/42/43/08/527424308.db2.gz STCKXDVVHLYZJT-UHFFFAOYSA-N 1 2 435.469 1.558 50 0 IDAALO Cc1nn(-c2ccccc2)cc1C(=O)N1CCC(CC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000033115104 527557770 /nfs/dbraw/zinc/55/77/70/527557770.db2.gz XWTUJWJXZKFAMO-UHFFFAOYSA-N 1 2 439.560 1.871 50 0 IDAALO Cn1ncc2c1nc[nH+]c2N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012485933 527586580 /nfs/dbraw/zinc/58/65/80/527586580.db2.gz PJBIIFRDHLGLQX-UHFFFAOYSA-N 1 2 430.490 1.036 50 0 IDAALO O=C(c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021881799 555819128 /nfs/dbraw/zinc/81/91/28/555819128.db2.gz VZAMWPSTHIECSL-UHFFFAOYSA-N 1 2 442.479 1.491 50 0 IDAALO O=S(=O)(c1cccs1)N1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1 ZINC000097550238 556246156 /nfs/dbraw/zinc/24/61/56/556246156.db2.gz KXNCSWXKHZKCTF-UHFFFAOYSA-N 1 2 449.606 1.644 50 0 IDAALO O=S(=O)(c1cccs1)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1 ZINC000097550238 556246159 /nfs/dbraw/zinc/24/61/59/556246159.db2.gz KXNCSWXKHZKCTF-UHFFFAOYSA-N 1 2 449.606 1.644 50 0 IDAALO C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022924995 556342708 /nfs/dbraw/zinc/34/27/08/556342708.db2.gz JXDUMSIACXLSOR-FQEVSTJZSA-N 1 2 429.609 1.646 50 0 IDAALO C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000022924995 556342712 /nfs/dbraw/zinc/34/27/12/556342712.db2.gz JXDUMSIACXLSOR-FQEVSTJZSA-N 1 2 429.609 1.646 50 0 IDAALO CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCCn3cc[nH+]c3)c2)CC1 ZINC000011664216 556345125 /nfs/dbraw/zinc/34/51/25/556345125.db2.gz JYXQVVJQFPBADG-UHFFFAOYSA-N 1 2 435.550 1.353 50 0 IDAALO C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022927372 556367861 /nfs/dbraw/zinc/36/78/61/556367861.db2.gz OAYUUWMXJXVDTG-IBGZPJMESA-N 1 2 429.565 1.090 50 0 IDAALO Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)C[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000014246274 556406280 /nfs/dbraw/zinc/40/62/80/556406280.db2.gz OWSQEZPOCFCQES-UHFFFAOYSA-N 1 2 425.942 1.693 50 0 IDAALO O=C([C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000032823376 556408069 /nfs/dbraw/zinc/40/80/69/556408069.db2.gz CJAYATVHYPAZTB-VQTJNVASSA-N 1 2 428.533 1.708 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H](C(=O)Nc4ccccc4)C3)nc2)CC1 ZINC000032853566 556431923 /nfs/dbraw/zinc/43/19/23/556431923.db2.gz NDBNFKCAKLTVRI-GOSISDBHSA-N 1 2 443.573 1.873 50 0 IDAALO O=C(NCc1csc(Cc2ccccc2)n1)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000014966498 556465711 /nfs/dbraw/zinc/46/57/11/556465711.db2.gz DLBUYINRJOPOAO-IBGZPJMESA-N 1 2 442.585 1.921 50 0 IDAALO COCCn1c(N)c(C(=O)C[N@H+](C)Cc2ccccc2N2CCCCC2)c(=O)[nH]c1=O ZINC000029119612 556467791 /nfs/dbraw/zinc/46/77/91/556467791.db2.gz MCEVTAFISYSCOQ-UHFFFAOYSA-N 1 2 429.521 1.070 50 0 IDAALO COCCn1c(N)c(C(=O)C[N@@H+](C)Cc2ccccc2N2CCCCC2)c(=O)[nH]c1=O ZINC000029119612 556467793 /nfs/dbraw/zinc/46/77/93/556467793.db2.gz MCEVTAFISYSCOQ-UHFFFAOYSA-N 1 2 429.521 1.070 50 0 IDAALO COc1cc(OC)cc(C(=O)NCCc2nnc(SCC[NH+]3CCOCC3)n2C)c1 ZINC000014977491 556469589 /nfs/dbraw/zinc/46/95/89/556469589.db2.gz CPIUSUZYNZXSFL-UHFFFAOYSA-N 1 2 435.550 1.229 50 0 IDAALO COc1ccccc1C[N@H+](C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013135096 556483175 /nfs/dbraw/zinc/48/31/75/556483175.db2.gz KEIAQWSQHUASTA-UHFFFAOYSA-N 1 2 437.500 1.271 50 0 IDAALO COc1ccccc1C[N@@H+](C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013135096 556483179 /nfs/dbraw/zinc/48/31/79/556483179.db2.gz KEIAQWSQHUASTA-UHFFFAOYSA-N 1 2 437.500 1.271 50 0 IDAALO O=C(NC[C@@H]1CCCO1)C1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1 ZINC000029997717 556488588 /nfs/dbraw/zinc/48/85/88/556488588.db2.gz VAJFJCDOLAVVLP-SFHVURJKSA-N 1 2 429.569 1.584 50 0 IDAALO O=C(NC[C@@H]1CCCO1)C1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1 ZINC000029997717 556488592 /nfs/dbraw/zinc/48/85/92/556488592.db2.gz VAJFJCDOLAVVLP-SFHVURJKSA-N 1 2 429.569 1.584 50 0 IDAALO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cc(Cl)ccc1F ZINC000032717729 556509878 /nfs/dbraw/zinc/50/98/78/556509878.db2.gz GQMHFUNJWLBXPQ-UHFFFAOYSA-N 1 2 426.901 1.756 50 0 IDAALO CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000030947477 556517542 /nfs/dbraw/zinc/51/75/42/556517542.db2.gz FDFCODGXNNJPFD-UHFFFAOYSA-N 1 2 429.542 1.972 50 0 IDAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[N@H+](C)Cc2cc(Br)ccc2OC)C1=O ZINC000015444249 556528468 /nfs/dbraw/zinc/52/84/68/556528468.db2.gz OWKSDWDMMOOEOU-QGZVFWFLSA-N 1 2 427.299 1.641 50 0 IDAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[N@@H+](C)Cc2cc(Br)ccc2OC)C1=O ZINC000015444249 556528472 /nfs/dbraw/zinc/52/84/72/556528472.db2.gz OWKSDWDMMOOEOU-QGZVFWFLSA-N 1 2 427.299 1.641 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)NC3CC3)c2)CC1 ZINC000034888548 556585823 /nfs/dbraw/zinc/58/58/23/556585823.db2.gz YGOSBUVASPEUMB-UHFFFAOYSA-N 1 2 442.541 1.767 50 0 IDAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccccn1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000072311930 556593690 /nfs/dbraw/zinc/59/36/90/556593690.db2.gz PKKAKMZIQUPEFM-HXUWFJFHSA-N 1 2 430.530 1.878 50 0 IDAALO O=C(C[N@H+]1CCC[C@@H]1c1ccccn1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000072311930 556593692 /nfs/dbraw/zinc/59/36/92/556593692.db2.gz PKKAKMZIQUPEFM-HXUWFJFHSA-N 1 2 430.530 1.878 50 0 IDAALO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000016347224 556601549 /nfs/dbraw/zinc/60/15/49/556601549.db2.gz STBIXQTVCIFCRE-GOSISDBHSA-N 1 2 428.514 1.419 50 0 IDAALO COc1ccc([C@H](NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c2[nH+]ccn2C)cc1 ZINC000016475823 556610426 /nfs/dbraw/zinc/61/04/26/556610426.db2.gz ROUPUAUQEBFNMN-SFHVURJKSA-N 1 2 425.489 1.889 50 0 IDAALO COc1ccc(NC(=O)COc2coc(C[N@@H+]3CCC[C@H]3C(N)=O)cc2=O)cc1Cl ZINC000061718659 556725509 /nfs/dbraw/zinc/72/55/09/556725509.db2.gz AANVWKGYODNWFN-HNNXBMFYSA-N 1 2 435.864 1.769 50 0 IDAALO COc1ccc(NC(=O)COc2coc(C[N@H+]3CCC[C@H]3C(N)=O)cc2=O)cc1Cl ZINC000061718659 556725510 /nfs/dbraw/zinc/72/55/10/556725510.db2.gz AANVWKGYODNWFN-HNNXBMFYSA-N 1 2 435.864 1.769 50 0 IDAALO O=C(NCc1ccccc1Cn1cccn1)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000019335329 556738195 /nfs/dbraw/zinc/73/81/95/556738195.db2.gz SJOIUXOCHVRJAR-OAQYLSRUSA-N 1 2 425.533 1.118 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)nc2)CC1 ZINC000003457263 556816067 /nfs/dbraw/zinc/81/60/67/556816067.db2.gz ANHBLOCSVAHNCS-UHFFFAOYSA-N 1 2 435.981 1.998 50 0 IDAALO CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)N(CC[NH+]4CCOCC4)C3)CC2)cc1 ZINC000019635676 556835043 /nfs/dbraw/zinc/83/50/43/556835043.db2.gz JATXCKCAMFZSQO-OAQYLSRUSA-N 1 2 442.560 1.109 50 0 IDAALO CCOC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)CC1 ZINC000067612808 556844331 /nfs/dbraw/zinc/84/43/31/556844331.db2.gz WMTOKZQPGMCISR-UHFFFAOYSA-N 1 2 437.562 1.179 50 0 IDAALO O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000033236886 556888589 /nfs/dbraw/zinc/88/85/89/556888589.db2.gz AYTOOZYFWCLPLW-UHFFFAOYSA-N 1 2 430.530 1.061 50 0 IDAALO CC1=C(C(=O)N2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)OCCO1 ZINC000019794850 556915943 /nfs/dbraw/zinc/91/59/43/556915943.db2.gz GRTGBANGHLOOCJ-IBGZPJMESA-N 1 2 429.517 1.802 50 0 IDAALO CC(=O)c1ccc(NC(=O)[C@H]2C=C([O-])NC(N3CC[NH+](Cc4ccccc4)CC3)=[NH+]2)cc1 ZINC000019928966 556946910 /nfs/dbraw/zinc/94/69/10/556946910.db2.gz JWLWLDDLBLYHFM-OAQYLSRUSA-N 1 2 433.512 1.890 50 0 IDAALO CC(=O)c1ccc(NC(=O)[C@@H]2C=C([O-])NC(N3CC[NH+](Cc4ccccc4)CC3)=[NH+]2)cc1 ZINC000019928964 556946965 /nfs/dbraw/zinc/94/69/65/556946965.db2.gz JWLWLDDLBLYHFM-NRFANRHFSA-N 1 2 433.512 1.890 50 0 IDAALO COC(=O)C[C@H]([NH2+]C1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1)C(=O)OC ZINC000019938984 556953085 /nfs/dbraw/zinc/95/30/85/556953085.db2.gz MTXIOJOJMHGPTC-SFHVURJKSA-N 1 2 441.488 1.392 50 0 IDAALO CN(c1ccccc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000020027067 556967311 /nfs/dbraw/zinc/96/73/11/556967311.db2.gz ADQYUGCOZJSVAY-UHFFFAOYSA-N 1 2 431.514 1.769 50 0 IDAALO Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccccc4F)CC3)C2)cn1 ZINC000020045166 556972835 /nfs/dbraw/zinc/97/28/35/556972835.db2.gz MLBTVLILHSQYLL-GOSISDBHSA-N 1 2 449.552 1.304 50 0 IDAALO Cc1cccc(N2C[C@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)c1 ZINC000020061977 556976351 /nfs/dbraw/zinc/97/63/51/556976351.db2.gz DIZKIDJZGOCQKS-KRWDZBQOSA-N 1 2 438.532 1.325 50 0 IDAALO CN(C)C(=O)c1c[nH]nc1-c1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)o1 ZINC000097124915 556991097 /nfs/dbraw/zinc/99/10/97/556991097.db2.gz BFSHEGVPIIGKEL-UHFFFAOYSA-N 1 2 430.490 1.277 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCc2cnn(C)c2)c(C)c1C ZINC000076922180 556994018 /nfs/dbraw/zinc/99/40/18/556994018.db2.gz HZFNQGGOUKTXGH-HXUWFJFHSA-N 1 2 427.549 1.437 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCc2cnn(C)c2)c(C)c1C ZINC000076922180 556994022 /nfs/dbraw/zinc/99/40/22/556994022.db2.gz HZFNQGGOUKTXGH-HXUWFJFHSA-N 1 2 427.549 1.437 50 0 IDAALO O=C(NCc1ccncc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190327 557035788 /nfs/dbraw/zinc/03/57/88/557035788.db2.gz VGOVZNMRHFHUDQ-HSZRJFAPSA-N 1 2 444.539 1.773 50 0 IDAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)c1cnccn1 ZINC000017190507 557035796 /nfs/dbraw/zinc/03/57/96/557035796.db2.gz MGESKZYTVJZCRE-UHFFFAOYSA-N 1 2 429.488 1.373 50 0 IDAALO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@@H+]1CCNC(=O)C[C@@H]1c1ccccc1 ZINC000048235420 557046816 /nfs/dbraw/zinc/04/68/16/557046816.db2.gz XYJQGTFZYVPFPX-FOIQADDNSA-N 1 2 442.541 1.175 50 0 IDAALO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@H+]1CCNC(=O)C[C@@H]1c1ccccc1 ZINC000048235420 557046820 /nfs/dbraw/zinc/04/68/20/557046820.db2.gz XYJQGTFZYVPFPX-FOIQADDNSA-N 1 2 442.541 1.175 50 0 IDAALO O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 ZINC000048236856 557047644 /nfs/dbraw/zinc/04/76/44/557047644.db2.gz NQMSIQVZRJPCRO-UHFFFAOYSA-N 1 2 447.561 1.741 50 0 IDAALO C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccccc2C[NH+]2CCOCC2)C[C@H](C)O1 ZINC000048274252 557051554 /nfs/dbraw/zinc/05/15/54/557051554.db2.gz PSPOZBKXNOAIMB-IRXDYDNUSA-N 1 2 440.566 1.079 50 0 IDAALO COc1cccc(C[C@@H](C(=O)NCc2ccc[nH+]c2N2CCOCC2)n2nnnc2C)c1 ZINC000048366959 557075321 /nfs/dbraw/zinc/07/53/21/557075321.db2.gz AMEIQYYYHQTSQM-FQEVSTJZSA-N 1 2 437.504 1.322 50 0 IDAALO Cc1nc2c(cnn2-c2cccc(Cl)c2)c(NCC[NH+]2CCN(S(C)(=O)=O)CC2)n1 ZINC000048368928 557076082 /nfs/dbraw/zinc/07/60/82/557076082.db2.gz ZZGHOKBPAJZNOR-UHFFFAOYSA-N 1 2 449.968 1.766 50 0 IDAALO O=C([C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCN(c2ccccc2Cl)CC1 ZINC000023339410 557085579 /nfs/dbraw/zinc/08/55/79/557085579.db2.gz OSWRPOQXDDUYQF-SFHVURJKSA-N 1 2 434.968 1.559 50 0 IDAALO COc1ccccc1COC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000023389958 557090350 /nfs/dbraw/zinc/09/03/50/557090350.db2.gz WXRSAOYOHZGLNR-LJQANCHMSA-N 1 2 438.521 1.718 50 0 IDAALO COc1ccc(CCN2C[C@H](C(=O)NCC(C)(C)[NH+]3CCOCC3)CC2=O)cc1OC ZINC000023653585 557103176 /nfs/dbraw/zinc/10/31/76/557103176.db2.gz ZGJVDYBGRNKGLU-GOSISDBHSA-N 1 2 433.549 1.322 50 0 IDAALO CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000023674151 557105381 /nfs/dbraw/zinc/10/53/81/557105381.db2.gz FJPLGJDUBRILPR-UYAOXDASSA-N 1 2 425.595 1.200 50 0 IDAALO O=C(c1cn(-c2cc(N3CCSCC3)ncn2)cn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000049411322 557106428 /nfs/dbraw/zinc/10/64/28/557106428.db2.gz UFYUEJXCRGPOBY-UHFFFAOYSA-N 1 2 436.545 1.573 50 0 IDAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CCS(=O)(=O)CCC(N)=O)CC2 ZINC000023865026 557120944 /nfs/dbraw/zinc/12/09/44/557120944.db2.gz KZRKLXLAGOZFRI-JOCHJYFZSA-N 1 2 432.542 1.942 50 0 IDAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CCS(=O)(=O)CCC(N)=O)CC2 ZINC000023865026 557120946 /nfs/dbraw/zinc/12/09/46/557120946.db2.gz KZRKLXLAGOZFRI-JOCHJYFZSA-N 1 2 432.542 1.942 50 0 IDAALO O=C(CCC1CCCC1)N1CC[NH+](CCNC(=O)c2nc3ccccc3c(=O)[nH]2)CC1 ZINC000096838475 557205537 /nfs/dbraw/zinc/20/55/37/557205537.db2.gz AQNJQCQRONBOLZ-UHFFFAOYSA-N 1 2 425.533 1.768 50 0 IDAALO COc1ccccc1OC[C@@H](O)Cn1c2ccccc2n(CC[NH+]2CCOCC2)c1=N ZINC000000809651 557228940 /nfs/dbraw/zinc/22/89/40/557228940.db2.gz DOXBCNGHOKZNIB-SFHVURJKSA-N 1 2 426.517 1.703 50 0 IDAALO CC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[N@@H+](Cc3ccccc3)CCN21 ZINC000018140768 557242836 /nfs/dbraw/zinc/24/28/36/557242836.db2.gz KQQVTBQWVMRKSI-FQEVSTJZSA-N 1 2 447.495 1.244 50 0 IDAALO CC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[N@H+](Cc3ccccc3)CCN21 ZINC000018140768 557242840 /nfs/dbraw/zinc/24/28/40/557242840.db2.gz KQQVTBQWVMRKSI-FQEVSTJZSA-N 1 2 447.495 1.244 50 0 IDAALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000018179581 557245886 /nfs/dbraw/zinc/24/58/86/557245886.db2.gz SFOBJVPKVRHSEX-UHFFFAOYSA-N 1 2 425.508 1.998 50 0 IDAALO CCOC(=O)CCCNC(=O)C[NH+]1CCN([C@@H](C(=O)OC)c2ccccc2Cl)CC1 ZINC000032909344 557317403 /nfs/dbraw/zinc/31/74/03/557317403.db2.gz BDPLZDJWFJIYLL-HXUWFJFHSA-N 1 2 439.940 1.631 50 0 IDAALO COc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000102290060 557317762 /nfs/dbraw/zinc/31/77/62/557317762.db2.gz XWTJMWUHTIHIGX-IRXDYDNUSA-N 1 2 435.546 1.307 50 0 IDAALO C[C@@H]1C[S@@](=O)CC[N@@H+]1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000072308399 557327845 /nfs/dbraw/zinc/32/78/45/557327845.db2.gz FGTZRRPWEONOOD-LOKFHWFJSA-N 1 2 448.010 1.906 50 0 IDAALO C[C@@H]1C[S@@](=O)CC[N@H+]1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000072308399 557327847 /nfs/dbraw/zinc/32/78/47/557327847.db2.gz FGTZRRPWEONOOD-LOKFHWFJSA-N 1 2 448.010 1.906 50 0 IDAALO Cn1ncc2c1nc[nH+]c2SCC(=O)NCC(=O)Nc1ccccc1Br ZINC000011685003 557366613 /nfs/dbraw/zinc/36/66/13/557366613.db2.gz AHPPINBJIBTACU-UHFFFAOYSA-N 1 2 435.307 1.973 50 0 IDAALO O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023642189 557370144 /nfs/dbraw/zinc/37/01/44/557370144.db2.gz TUPBWXWNUQNFFG-UHFFFAOYSA-N 1 2 442.541 1.338 50 0 IDAALO C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccncc3)CC1)C2=O ZINC000023653565 557370608 /nfs/dbraw/zinc/37/06/08/557370608.db2.gz NOHZOGBJXRYYRJ-UZUQRXQVSA-N 1 2 427.549 1.863 50 0 IDAALO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023752293 557375732 /nfs/dbraw/zinc/37/57/32/557375732.db2.gz LNZYMPBJZCGNNZ-LBPRGKRZSA-N 1 2 439.438 1.078 50 0 IDAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccnc(C)n3)c2)CC1 ZINC000408525294 557414146 /nfs/dbraw/zinc/41/41/46/557414146.db2.gz UOZDQHYSLSHRQG-QGZVFWFLSA-N 1 2 433.534 1.115 50 0 IDAALO O=C1C[C@H]([NH+]2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)C(=O)N1Cc1ccccc1 ZINC000103176424 557425543 /nfs/dbraw/zinc/42/55/43/557425543.db2.gz SPWNIQHFUQAPHI-FQEVSTJZSA-N 1 2 445.516 1.896 50 0 IDAALO Cc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CC[NH+](C)CC3)n2C)cc1Cl ZINC000015019498 557457265 /nfs/dbraw/zinc/45/72/65/557457265.db2.gz SRSQXJZBEYWDOS-UHFFFAOYSA-N 1 2 436.969 1.824 50 0 IDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000105038768 557473357 /nfs/dbraw/zinc/47/33/57/557473357.db2.gz HPOKLKIGCJOYPB-VQTJNVASSA-N 1 2 426.529 1.791 50 0 IDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(F)c1 ZINC000105038768 557473359 /nfs/dbraw/zinc/47/33/59/557473359.db2.gz HPOKLKIGCJOYPB-VQTJNVASSA-N 1 2 426.529 1.791 50 0 IDAALO CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CC[NH+](C)CC1 ZINC000019831911 557509048 /nfs/dbraw/zinc/50/90/48/557509048.db2.gz FASMTHBRQCSWKX-UHFFFAOYSA-N 1 2 432.550 1.103 50 0 IDAALO COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000025179996 557529089 /nfs/dbraw/zinc/52/90/89/557529089.db2.gz GFOFPUXRJLBUHX-SAPNQHFASA-N 1 2 429.473 1.516 50 0 IDAALO CCOC(=O)N1CCN(C(=O)C[C@H](C(=O)N2CCc3ccccc32)n2cc[nH+]c2)CC1 ZINC000004004295 562940692 /nfs/dbraw/zinc/94/06/92/562940692.db2.gz BOAMWINXUQGXCU-LJQANCHMSA-N 1 2 425.489 1.704 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCC2CCOCC2)cc1OC ZINC000011708100 562979161 /nfs/dbraw/zinc/97/91/61/562979161.db2.gz QMMUMUHEFZBKQR-IBGZPJMESA-N 1 2 433.549 1.669 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCC2CCOCC2)cc1OC ZINC000011708100 562979163 /nfs/dbraw/zinc/97/91/63/562979163.db2.gz QMMUMUHEFZBKQR-IBGZPJMESA-N 1 2 433.549 1.669 50 0 IDAALO O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CC[NH+](CCO)CC1)C2)c1cccs1 ZINC000299785383 568757552 /nfs/dbraw/zinc/75/75/52/568757552.db2.gz ZCWXBJAURKEANI-LBPRGKRZSA-N 1 2 434.543 1.339 50 0 IDAALO O=C(NC[C@H]1CCCO1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2)C3)CC1 ZINC000263616718 568776668 /nfs/dbraw/zinc/77/66/68/568776668.db2.gz KEVCUGSIJYLERT-KNQAVFIVSA-N 1 2 440.548 1.992 50 0 IDAALO COc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000025777061 568780270 /nfs/dbraw/zinc/78/02/70/568780270.db2.gz CEUHHTVKZSOQPE-UHFFFAOYSA-N 1 2 434.514 1.852 50 0 IDAALO Cn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)ccc21 ZINC000015784453 568827421 /nfs/dbraw/zinc/82/74/21/568827421.db2.gz MLQWEDYNAAJFOG-GOSISDBHSA-N 1 2 434.562 1.027 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCCC2)CC1 ZINC000085651632 568831500 /nfs/dbraw/zinc/83/15/00/568831500.db2.gz JLNSNZQFQXXOTR-UHFFFAOYSA-N 1 2 438.575 1.012 50 0 IDAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](C)CC3)[nH]n2)cc1S(=O)(=O)N1CCCC1 ZINC000015860804 568848045 /nfs/dbraw/zinc/84/80/45/568848045.db2.gz XVPBCUYBBMFHPR-UHFFFAOYSA-N 1 2 433.534 1.257 50 0 IDAALO Cc1cc(C)n(-c2cc(N3CC(C(=O)NCc4cc[nH+]c(N5CCOCC5)c4)C3)ncn2)n1 ZINC000575609132 568878676 /nfs/dbraw/zinc/87/86/76/568878676.db2.gz JMKFICSQCOYKKB-UHFFFAOYSA-N 1 2 448.531 1.263 50 0 IDAALO CN(C)[C@H](CNC(=O)[C@@H]1CC(=O)C[C@H]1C(=O)NC[C@H](c1ccco1)[NH+](C)C)c1ccco1 ZINC000239672616 568911755 /nfs/dbraw/zinc/91/17/55/568911755.db2.gz BUESQAGEPDYOBN-NCXUSEDFSA-N 1 2 444.532 1.606 50 0 IDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COc2ccccc2)CCO1)C(=O)c1ccccc1 ZINC000169680472 568991697 /nfs/dbraw/zinc/99/16/97/568991697.db2.gz DDLMOUYHLTUOLJ-FYYLOGMGSA-N 1 2 428.529 1.916 50 0 IDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COc2ccccc2)CCO1)C(=O)c1ccccc1 ZINC000169680472 568991700 /nfs/dbraw/zinc/99/17/00/568991700.db2.gz DDLMOUYHLTUOLJ-FYYLOGMGSA-N 1 2 428.529 1.916 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1=O ZINC000065172586 569113315 /nfs/dbraw/zinc/11/33/15/569113315.db2.gz UJVZPQUDNANGDA-UHFFFAOYSA-N 1 2 425.533 1.887 50 0 IDAALO Cc1cc(N2CCN(C(=O)c3cc(C(=O)N4CCOCC4)nn3C)CC2)[nH+]c2ccccc12 ZINC000036612425 569123656 /nfs/dbraw/zinc/12/36/56/569123656.db2.gz XGTYVULPFVEZMC-UHFFFAOYSA-N 1 2 448.527 1.712 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CN(S(=O)(=O)c2cccs2)CC12CCCCC2 ZINC000065259859 569124770 /nfs/dbraw/zinc/12/47/70/569124770.db2.gz CULLCQPIHZAFEP-KRWDZBQOSA-N 1 2 441.619 1.768 50 0 biogenic IDAALO O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000036708272 569134979 /nfs/dbraw/zinc/13/49/79/569134979.db2.gz IHLDDHCECZBUSC-UHFFFAOYSA-N 1 2 439.541 1.977 50 0 IDAALO O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000036708272 569134981 /nfs/dbraw/zinc/13/49/81/569134981.db2.gz IHLDDHCECZBUSC-UHFFFAOYSA-N 1 2 439.541 1.977 50 0 IDAALO O=C(COc1ccc2c(c1)OCO2)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000036708264 569135064 /nfs/dbraw/zinc/13/50/64/569135064.db2.gz TZMFJPLMZHCSRC-UHFFFAOYSA-N 1 2 425.489 1.923 50 0 IDAALO O=C(COc1ccc2c(c1)OCO2)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000036708264 569135065 /nfs/dbraw/zinc/13/50/65/569135065.db2.gz TZMFJPLMZHCSRC-UHFFFAOYSA-N 1 2 425.489 1.923 50 0 IDAALO O=C(c1cc(-c2ccco2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000036708449 569135944 /nfs/dbraw/zinc/13/59/44/569135944.db2.gz WUURZEVMNNJTCJ-MRXNPFEDSA-N 1 2 441.513 1.860 50 0 IDAALO CCOc1ccccc1NC(=O)CSc1nc(=O)n(N2CC[NH+](C)CC2)c2c1CCC2 ZINC000010255089 569153927 /nfs/dbraw/zinc/15/39/27/569153927.db2.gz UOQUIZHHACGQOR-UHFFFAOYSA-N 1 2 443.573 1.745 50 0 IDAALO CCc1nnc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)s1 ZINC000010255202 569153996 /nfs/dbraw/zinc/15/39/96/569153996.db2.gz CYEYKJQWHOMUCK-UHFFFAOYSA-N 1 2 449.606 1.150 50 0 IDAALO O=C(CN1CC[N@H+](CC(=O)NCCC2=CCCCC2)CC(O)C1)NCCC1=CCCCC1 ZINC000089817933 569165175 /nfs/dbraw/zinc/16/51/75/569165175.db2.gz QDHWXISIRDWNIT-UHFFFAOYSA-N 1 2 446.636 1.978 50 0 IDAALO O=C(CN1CC[N@@H+](CC(=O)NCCC2=CCCCC2)CC(O)C1)NCCC1=CCCCC1 ZINC000089817933 569165177 /nfs/dbraw/zinc/16/51/77/569165177.db2.gz QDHWXISIRDWNIT-UHFFFAOYSA-N 1 2 446.636 1.978 50 0 IDAALO CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCCC2)cc1 ZINC000016913731 569165859 /nfs/dbraw/zinc/16/58/59/569165859.db2.gz GPHDIPIVKBEZNU-UHFFFAOYSA-N 1 2 443.533 1.107 50 0 IDAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccccc3OC)c1O)[NH2+]CC2 ZINC000017197644 569175780 /nfs/dbraw/zinc/17/57/80/569175780.db2.gz WWAUVWRFABKIIP-LJQANCHMSA-N 1 2 425.441 1.492 50 0 biogenic IDAALO Cn1nc2nc(N3CCN(CC[NH+]4CCOCC4)CC3)nc(-c3cccs3)c2c1N ZINC000037359372 569177248 /nfs/dbraw/zinc/17/72/48/569177248.db2.gz GNDNSUDHEXGXBC-UHFFFAOYSA-N 1 2 428.566 1.128 50 0 IDAALO COc1ccc(N2C(=O)N[C@H](CCC(=O)N3CC[NH+](Cc4cccnc4)CC3)C2=O)cc1 ZINC000252482563 569186484 /nfs/dbraw/zinc/18/64/84/569186484.db2.gz DJCNZATVGMFWKS-HXUWFJFHSA-N 1 2 437.500 1.844 50 0 IDAALO COc1ccccc1[C@H](CNS(=O)(=O)C[C@@H]1CCCS(=O)(=O)C1)[NH+]1CCCC1 ZINC000253427623 569267527 /nfs/dbraw/zinc/26/75/27/569267527.db2.gz GIMCDWLYYGITRR-AEFFLSMTSA-N 1 2 430.592 1.576 50 0 IDAALO COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccccc2OC)cc1 ZINC000013371669 569315003 /nfs/dbraw/zinc/31/50/03/569315003.db2.gz MKAJHTTYRAAIMM-HKUYNNGSSA-N 1 2 425.528 1.433 50 0 IDAALO CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(F)cc2)cc1 ZINC000013372041 569315013 /nfs/dbraw/zinc/31/50/13/569315013.db2.gz RLNFGDITHOIUNE-OALUTQOASA-N 1 2 427.519 1.954 50 0 IDAALO Cc1ccc(N2CCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1Cl ZINC000019201056 569316625 /nfs/dbraw/zinc/31/66/25/569316625.db2.gz LQQIGQZBJXDADK-UHFFFAOYSA-N 1 2 444.923 1.342 50 0 IDAALO COc1cc(NC2CC[NH+](CC(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)cc(OC)c1 ZINC000079025625 569322805 /nfs/dbraw/zinc/32/28/05/569322805.db2.gz CLPGNRNJCIRCPZ-UHFFFAOYSA-N 1 2 448.545 1.866 50 0 IDAALO O=C(COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)N1CCSCC1 ZINC000079484183 569330966 /nfs/dbraw/zinc/33/09/66/569330966.db2.gz GUXPJJJMBHBFHH-UHFFFAOYSA-N 1 2 429.542 1.916 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214382 569356555 /nfs/dbraw/zinc/35/65/55/569356555.db2.gz ZURSWILDRQHTFW-HXUWFJFHSA-N 1 2 444.532 1.842 50 0 IDAALO O=C(NCCS(=O)(=O)N1CCc2ccccc21)[C@H](c1ccccc1)[NH+]1CCC(O)CC1 ZINC000095348899 569361668 /nfs/dbraw/zinc/36/16/68/569361668.db2.gz FWNXBCOPSLSZKY-QFIPXVFZSA-N 1 2 443.569 1.693 50 0 IDAALO Cc1cccn2cc(COc3ccccc3C(=O)NC[C@H]3CS(=O)(=O)CCO3)[nH+]c12 ZINC000095454252 569368402 /nfs/dbraw/zinc/36/84/02/569368402.db2.gz CVFVFSCJIAQZEP-KRWDZBQOSA-N 1 2 429.498 1.765 50 0 IDAALO CC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)OC)c(Cl)cc2Cl)CC1 ZINC000095461721 569369867 /nfs/dbraw/zinc/36/98/67/569369867.db2.gz DVFNVZLXBWZKJK-NSHDSACASA-N 1 2 425.334 1.857 50 0 IDAALO CC[C@@H](O)C[NH+]1CCN(S(=O)(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1 ZINC000095461716 569369885 /nfs/dbraw/zinc/36/98/85/569369885.db2.gz FJGJEEPSXJOYMH-WOJBJXKFSA-N 1 2 439.578 1.506 50 0 IDAALO COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1 ZINC000095472014 569371984 /nfs/dbraw/zinc/37/19/84/569371984.db2.gz MBVPIUBMWHITCI-UHFFFAOYSA-N 1 2 431.558 1.912 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCCCCC2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 ZINC000095961235 569377057 /nfs/dbraw/zinc/37/70/57/569377057.db2.gz PRWOXAOZVKIESQ-UHFFFAOYSA-N 1 2 445.520 1.084 50 0 IDAALO COC(=O)Cn1ncc2c1nc[nH+]c2N1CC[C@H](OC)C[C@@H]1CNC(=O)OC(C)(C)C ZINC000096005731 569379303 /nfs/dbraw/zinc/37/93/03/569379303.db2.gz PQJSUUXOHGENHB-KGLIPLIRSA-N 1 2 434.497 1.508 50 0 IDAALO O=C(Nc1c[nH]c(=O)[nH]c1=O)[C@@H]1CCCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)C1 ZINC000096124071 569385353 /nfs/dbraw/zinc/38/53/53/569385353.db2.gz CQIHUIYHIWCEFE-OAHLLOKOSA-N 1 2 431.456 1.652 50 0 IDAALO O=C(Nc1c[nH]c(=O)[nH]c1=O)[C@H]1CCCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)C1 ZINC000096124070 569385413 /nfs/dbraw/zinc/38/54/13/569385413.db2.gz CQIHUIYHIWCEFE-HNNXBMFYSA-N 1 2 431.456 1.652 50 0 IDAALO COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2=O)cc1 ZINC000096231426 569387628 /nfs/dbraw/zinc/38/76/28/569387628.db2.gz LLHCODCPJJBINP-IBGZPJMESA-N 1 2 437.500 1.640 50 0 IDAALO CC(=O)N1CCN(C(=O)c2ccc(CSc3nc(N4CCOCC4)cc(C)[nH+]3)o2)CC1 ZINC000096279958 569389539 /nfs/dbraw/zinc/38/95/39/569389539.db2.gz NSKPSACCAUBDST-UHFFFAOYSA-N 1 2 445.545 1.811 50 0 IDAALO O=S(=O)(c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccc2c(c1)OCO2 ZINC000055408405 569404737 /nfs/dbraw/zinc/40/47/37/569404737.db2.gz AGNQXJZCAOCAMQ-YJBOKZPZSA-N 1 2 443.930 1.798 50 0 IDAALO COCCn1c(N2CC[NH+](Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952882 569428610 /nfs/dbraw/zinc/42/86/10/569428610.db2.gz LYKGXQMTXCCPDZ-UHFFFAOYSA-N 1 2 432.912 1.045 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415501 569434108 /nfs/dbraw/zinc/43/41/08/569434108.db2.gz VMGZKUZGOLEXTG-LJQANCHMSA-N 1 2 430.505 1.454 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000057415829 569434239 /nfs/dbraw/zinc/43/42/39/569434239.db2.gz ROWBZNWQXMJMCU-IBGZPJMESA-N 1 2 430.505 1.454 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@H]1c1ccccc1OCC ZINC000057415829 569434240 /nfs/dbraw/zinc/43/42/40/569434240.db2.gz ROWBZNWQXMJMCU-IBGZPJMESA-N 1 2 430.505 1.454 50 0 IDAALO Cc1nc2ncnn2c(C)c1CCC(=O)NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000057985109 569443964 /nfs/dbraw/zinc/44/39/64/569443964.db2.gz DUULYIHIHIQEQS-UHFFFAOYSA-N 1 2 438.532 1.701 50 0 IDAALO CCOc1ccc([C@H]2NC(=O)NC(C[NH+]3CCC4(CC3)OCCO4)=C2C(=O)OC)cc1 ZINC000067287155 569467108 /nfs/dbraw/zinc/46/71/08/569467108.db2.gz QQLSSJZXHYDBJV-LJQANCHMSA-N 1 2 431.489 1.705 50 0 IDAALO NS(=O)(=O)c1ccc(Br)c(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000068955902 569484201 /nfs/dbraw/zinc/48/42/01/569484201.db2.gz QQXXQOYWSUHVSM-UHFFFAOYSA-N 1 2 425.308 1.454 50 0 IDAALO C[C@H]1CN(c2ccc(CNC(=O)CCN3C(=O)NC4(CCCCC4)C3=O)c[nH+]2)C[C@H](C)O1 ZINC000040106840 569488431 /nfs/dbraw/zinc/48/84/31/569488431.db2.gz JSAPIFMNGRSVCF-IRXDYDNUSA-N 1 2 443.548 1.956 50 0 IDAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(C(=O)c2ccco2)CC1 ZINC000008945437 569489070 /nfs/dbraw/zinc/48/90/70/569489070.db2.gz YFLSGOCNZMMZSG-UHFFFAOYSA-N 1 2 437.500 1.544 50 0 IDAALO COc1cc(CC(=O)N2CCC3(CC2)NC(=O)C2(CCCCC2)[NH2+]3)cc(OC)c1OC ZINC000040153004 569493545 /nfs/dbraw/zinc/49/35/45/569493545.db2.gz ZVESTLMYLLLUJI-UHFFFAOYSA-N 1 2 431.533 1.996 50 0 IDAALO O=C(COc1coc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1=O)N1CCNC1=O ZINC000040267457 569497356 /nfs/dbraw/zinc/49/73/56/569497356.db2.gz IOWRHRWMNWHIMV-UHFFFAOYSA-N 1 2 446.891 1.546 50 0 IDAALO COc1ccc(CCNS(=O)(=O)c2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)cc1 ZINC000040310003 569498782 /nfs/dbraw/zinc/49/87/82/569498782.db2.gz TVSHLWNALACLIY-UHFFFAOYSA-N 1 2 434.514 1.941 50 0 biogenic IDAALO COc1ccc(CCNS(=O)(=O)c2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)cc1 ZINC000040310003 569498783 /nfs/dbraw/zinc/49/87/83/569498783.db2.gz TVSHLWNALACLIY-UHFFFAOYSA-N 1 2 434.514 1.941 50 0 biogenic IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCn3cc[nH+]c3)C2)cc1 ZINC000009059600 569499330 /nfs/dbraw/zinc/49/93/30/569499330.db2.gz SXYVMXLCDAMJIC-QGZVFWFLSA-N 1 2 433.534 1.449 50 0 IDAALO CN(C)c1ccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)c[nH+]1 ZINC000070010450 569528049 /nfs/dbraw/zinc/52/80/49/569528049.db2.gz HTGUPACLHXTEJY-UHFFFAOYSA-N 1 2 444.561 1.534 50 0 IDAALO O=C(NCCCn1cc[nH+]c1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000009464056 569537629 /nfs/dbraw/zinc/53/76/29/569537629.db2.gz HDICCTWSGMHWMT-UHFFFAOYSA-N 1 2 442.497 1.910 50 0 IDAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000009637847 569554851 /nfs/dbraw/zinc/55/48/51/569554851.db2.gz JCGIJCYMHFIDLQ-HXUWFJFHSA-N 1 2 440.525 1.960 50 0 IDAALO COc1cc(C2=NC3=[NH+]C(C)=C(C(N)=O)[C@@H](c4ccc(O)cc4)N3N2)cc(OC)c1OC ZINC000009637907 569554928 /nfs/dbraw/zinc/55/49/28/569554928.db2.gz DEHDLCKGAJBHFG-GOSISDBHSA-N 1 2 437.456 1.855 50 0 IDAALO Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C[N@@H+](C)Cc2ccc(Cl)s2)CC1 ZINC000010128635 569577976 /nfs/dbraw/zinc/57/79/76/569577976.db2.gz YGUXHSAAKGOHEZ-UHFFFAOYSA-N 1 2 446.982 1.971 50 0 IDAALO Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C[N@H+](C)Cc2ccc(Cl)s2)CC1 ZINC000010128635 569577977 /nfs/dbraw/zinc/57/79/77/569577977.db2.gz YGUXHSAAKGOHEZ-UHFFFAOYSA-N 1 2 446.982 1.971 50 0 IDAALO O=C([C@@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CC[NH+](CCn2ccnc2)CC1 ZINC000077099950 569585268 /nfs/dbraw/zinc/58/52/68/569585268.db2.gz RNDXLFAFBJBSLJ-MRXNPFEDSA-N 1 2 446.349 1.843 50 0 IDAALO O=C([C@@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CCN(CCn2cc[nH+]c2)CC1 ZINC000077099950 569585269 /nfs/dbraw/zinc/58/52/69/569585269.db2.gz RNDXLFAFBJBSLJ-MRXNPFEDSA-N 1 2 446.349 1.843 50 0 IDAALO COc1cc2c(cc1OC)CN(c1ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn1)CC2 ZINC000003457231 132265787 /nfs/dbraw/zinc/26/57/87/132265787.db2.gz QTSXPUZWPPVNDA-UHFFFAOYSA-N 1 2 432.546 1.598 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cnccc2N2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000004395682 132271908 /nfs/dbraw/zinc/27/19/08/132271908.db2.gz NMVGCIQDPVXBLI-UHFFFAOYSA-N 1 2 435.981 1.998 50 0 IDAALO CCN1C[C@H](C[N@H+](C)CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)Oc2ccccc21 ZINC000008711011 132291611 /nfs/dbraw/zinc/29/16/11/132291611.db2.gz WJECXRQWPZDFJL-BNGSBABLSA-N 1 2 443.548 1.738 50 0 IDAALO CCN1C[C@H](C[N@@H+](C)CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)Oc2ccccc21 ZINC000008711011 132291612 /nfs/dbraw/zinc/29/16/12/132291612.db2.gz WJECXRQWPZDFJL-BNGSBABLSA-N 1 2 443.548 1.738 50 0 IDAALO O=C([C@@H]1CCCN(c2nc(Cl)nc3nc[nH]c32)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009420963 132316343 /nfs/dbraw/zinc/31/63/43/132316343.db2.gz MWBYGXZRXRHRRM-CQSZACIVSA-N 1 2 426.912 1.967 50 0 IDAALO O=c1cc(CSc2ncccn2)nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]1 ZINC000009421050 132316353 /nfs/dbraw/zinc/31/63/53/132316353.db2.gz MXIJQUGPZSSKSM-UHFFFAOYSA-N 1 2 438.513 1.903 50 0 IDAALO O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(c2cccc[nH+]2)CC1 ZINC000010222733 132335106 /nfs/dbraw/zinc/33/51/06/132335106.db2.gz WFJXQIUTVZSMHZ-UHFFFAOYSA-N 1 2 429.484 1.785 50 0 IDAALO Cc1c(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)sc2nc3n(c(=O)c12)CCC3 ZINC000011153263 132337481 /nfs/dbraw/zinc/33/74/81/132337481.db2.gz UFKNYKZFPVEJLV-UHFFFAOYSA-N 1 2 425.514 1.874 50 0 IDAALO O=C(Cc1cccs1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1 ZINC000011666037 132338402 /nfs/dbraw/zinc/33/84/02/132338402.db2.gz KBZFUDABAKMMSO-UHFFFAOYSA-N 1 2 449.544 1.363 50 0 IDAALO CC(C)C[C@@H](CNC(=O)c1cc(S(N)(=O)=O)ccc1Br)[NH+]1CCOCC1 ZINC000012907946 519208657 /nfs/dbraw/zinc/20/86/57/519208657.db2.gz YZAXIJFNPVKIKT-ZDUSSCGKSA-N 1 2 448.383 1.573 50 0 IDAALO CC(C)C[C@H](NC(=O)N1CCn2c3ccccc3nc21)C(=O)N1CC[NH+](CCO)CC1 ZINC000020572690 519386109 /nfs/dbraw/zinc/38/61/09/519386109.db2.gz JUMFCCWKMVDSGG-SFHVURJKSA-N 1 2 428.537 1.117 50 0 IDAALO CC(C)c1nc(C(=O)N2CCc3c(c(C(=O)NCC[NH+]4CCOCC4)nn3C)C2)cs1 ZINC000014745161 519859353 /nfs/dbraw/zinc/85/93/53/519859353.db2.gz NEOFSQATCQWSNR-UHFFFAOYSA-N 1 2 446.577 1.261 50 0 IDAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000020530929 520511827 /nfs/dbraw/zinc/51/18/27/520511827.db2.gz JTGOVKPKNVDZJA-LJQANCHMSA-N 1 2 431.489 1.705 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000020530929 520511834 /nfs/dbraw/zinc/51/18/34/520511834.db2.gz JTGOVKPKNVDZJA-LJQANCHMSA-N 1 2 431.489 1.705 50 0 IDAALO CCOC(=O)C[C@H](Nc1nc(N2CCOCC2)nc(NCCO)[nH+]1)c1ccc(C)cc1 ZINC000012413185 520888888 /nfs/dbraw/zinc/88/88/88/520888888.db2.gz BTDJFUJSTKOPQR-KRWDZBQOSA-N 1 2 430.509 1.527 50 0 IDAALO CCOC(=O)C[C@H](Nc1nc(NCCO)nc(N2CCOCC2)[nH+]1)c1ccc(C)cc1 ZINC000012413185 520888892 /nfs/dbraw/zinc/88/88/92/520888892.db2.gz BTDJFUJSTKOPQR-KRWDZBQOSA-N 1 2 430.509 1.527 50 0 IDAALO CCCn1c2nc(-c3ccc(OC)c(OC)c3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000022024823 521640922 /nfs/dbraw/zinc/64/09/22/521640922.db2.gz FEMDCEHFJSGBRQ-UHFFFAOYSA-N 1 2 443.504 1.313 50 0 IDAALO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1cn3ccccc3[nH+]1)n2C ZINC000012541455 521992588 /nfs/dbraw/zinc/99/25/88/521992588.db2.gz KIYDMNNKUIVZBA-UHFFFAOYSA-N 1 2 440.529 1.720 50 0 IDAALO COCCn1c(CN2CC[NH+](CCOC)CC2)cnc1S(=O)(=O)CC1CCCCC1 ZINC000022913841 522067828 /nfs/dbraw/zinc/06/78/28/522067828.db2.gz XAXMYBOWOADDGN-UHFFFAOYSA-N 1 2 442.626 1.648 50 0 IDAALO C[N@H+](CCCN1CCOCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 ZINC000012433987 522754875 /nfs/dbraw/zinc/75/48/75/522754875.db2.gz GDXUNBQMEHKJCN-HXUWFJFHSA-N 1 2 440.610 1.400 50 0 IDAALO C[N@@H+](CCCN1CCOCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 ZINC000012433987 522754881 /nfs/dbraw/zinc/75/48/81/522754881.db2.gz GDXUNBQMEHKJCN-HXUWFJFHSA-N 1 2 440.610 1.400 50 0 IDAALO COC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000021817162 522922252 /nfs/dbraw/zinc/92/22/52/522922252.db2.gz XSJZGRLCPSTLSK-AWEZNQCLSA-N 1 2 442.253 1.808 50 0 IDAALO COc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2O)cc1 ZINC000020610564 523310400 /nfs/dbraw/zinc/31/04/00/523310400.db2.gz VRXZSLIWMTWQDR-HXUWFJFHSA-N 1 2 434.452 1.965 50 0 biogenic IDAALO COc1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c3ccccc3c2=O)c(OC)c1 ZINC000020768856 523342217 /nfs/dbraw/zinc/34/22/17/523342217.db2.gz NTFFAPFABHOYTB-UHFFFAOYSA-N 1 2 438.484 1.465 50 0 IDAALO COCCNC(=O)Cn1cc(OC)c(=O)cc1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022698747 523902281 /nfs/dbraw/zinc/90/22/81/523902281.db2.gz DRIRVJSNVWFERL-UHFFFAOYSA-N 1 2 432.496 1.081 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCCN3CCCCCC3=O)c2)CC1 ZINC000012852466 523917025 /nfs/dbraw/zinc/91/70/25/523917025.db2.gz BVZMWFASYIQIIU-UHFFFAOYSA-N 1 2 436.578 1.145 50 0 IDAALO C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000022787146 524265467 /nfs/dbraw/zinc/26/54/67/524265467.db2.gz AURXXRHCEDFPCC-AWEZNQCLSA-N 1 2 441.513 1.630 50 0 IDAALO COc1ccc(N2C[C@H](C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CC2=O)c(OC)c1 ZINC000012224035 524446795 /nfs/dbraw/zinc/44/67/95/524446795.db2.gz XFUGMJQFFIHMSS-QGZVFWFLSA-N 1 2 440.500 1.605 50 0 IDAALO Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1C ZINC000022474814 524960281 /nfs/dbraw/zinc/96/02/81/524960281.db2.gz WCKUSSCRKMFBJB-UHFFFAOYSA-N 1 2 438.532 1.388 50 0 IDAALO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCC[NH+]4CCOCC4)c3C)ncc1CC2 ZINC000020451620 525505655 /nfs/dbraw/zinc/50/56/55/525505655.db2.gz NDBYSZCJDHAWJD-UHFFFAOYSA-N 1 2 448.527 1.807 50 0 IDAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000012551180 525538128 /nfs/dbraw/zinc/53/81/28/525538128.db2.gz RHRNOYFMEPASMD-NRFANRHFSA-N 1 2 428.558 1.888 50 0 IDAALO Cc1cc(=O)c(C(=O)NCCC[NH+]2CCOCC2)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000020996544 526128145 /nfs/dbraw/zinc/12/81/45/526128145.db2.gz ODANKRCRVUPIJS-IBGZPJMESA-N 1 2 441.528 1.757 50 0 IDAALO Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CC[NH+](CCO)CC4)c12)OC(C)(C)CC3 ZINC000020759524 526146859 /nfs/dbraw/zinc/14/68/59/526146859.db2.gz SWBWPCMIIJICCC-UHFFFAOYSA-N 1 2 430.501 1.720 50 0 biogenic IDAALO C[C@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000022787152 526150048 /nfs/dbraw/zinc/15/00/48/526150048.db2.gz AURXXRHCEDFPCC-CQSZACIVSA-N 1 2 441.513 1.630 50 0 IDAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012594378 526433413 /nfs/dbraw/zinc/43/34/13/526433413.db2.gz FWUOPCSZRGIJGP-UHFFFAOYSA-N 1 2 428.533 1.854 50 0 IDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000022089034 526745072 /nfs/dbraw/zinc/74/50/72/526745072.db2.gz BPZHMALDQWMMRJ-UHFFFAOYSA-N 1 2 429.542 1.989 50 0 IDAALO O=C(CN1CCN(C(=O)c2ccccc2)CC1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012781602 526765374 /nfs/dbraw/zinc/76/53/74/526765374.db2.gz UXSNHAPKWLYXQM-UHFFFAOYSA-N 1 2 436.556 1.668 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccccc1Cc1ccccc1 ZINC000022803902 526769788 /nfs/dbraw/zinc/76/97/88/526769788.db2.gz QSXVWMHQUZDIRK-UHFFFAOYSA-N 1 2 436.556 1.692 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000022356862 526770155 /nfs/dbraw/zinc/77/01/55/526770155.db2.gz OSYVKFSTEASIRC-UHFFFAOYSA-N 1 2 431.928 1.099 50 0 IDAALO O=C(NCc1ccco1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000020485641 526774340 /nfs/dbraw/zinc/77/43/40/526774340.db2.gz DSGCNNWUDSULGF-JOCHJYFZSA-N 1 2 433.512 1.971 50 0 IDAALO O=C(NCc1cnn(Cc2ccccc2)c1)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020998974 526807114 /nfs/dbraw/zinc/80/71/14/526807114.db2.gz WXKYUBWFZNVTIU-NRFANRHFSA-N 1 2 425.533 1.118 50 0 IDAALO O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012444772 526953297 /nfs/dbraw/zinc/95/32/97/526953297.db2.gz ZKUHCKJBEGZVTI-UHFFFAOYSA-N 1 2 438.937 1.382 50 0 IDAALO O=C(COc1ccc(F)cc1)N1CC[NH+](CCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000020891201 526959302 /nfs/dbraw/zinc/95/93/02/526959302.db2.gz STVSEPIJLAJTHP-UHFFFAOYSA-N 1 2 429.448 1.507 50 0 IDAALO O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCC[NH+]1CCOCC1 ZINC000020562725 527379665 /nfs/dbraw/zinc/37/96/65/527379665.db2.gz GHQNCHPRPBTACI-UHFFFAOYSA-N 1 2 434.562 1.264 50 0 IDAALO O=C(Cn1ncc2c3ccccc3[nH]c2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020557214 527422803 /nfs/dbraw/zinc/42/28/03/527422803.db2.gz BOHHDRNZRLCQOS-UHFFFAOYSA-N 1 2 445.479 1.951 50 0 IDAALO Cc1nn(-c2ccccc2)c2c1N(C(=O)CCC(=O)NCC[NH+]1CCOCC1)CCS2 ZINC000021636472 527552981 /nfs/dbraw/zinc/55/29/81/527552981.db2.gz BDDDWKJUTWRIPL-UHFFFAOYSA-N 1 2 443.573 1.848 50 0 IDAALO CC[C@H](C)N(C[C@@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000034691484 555804318 /nfs/dbraw/zinc/80/43/18/555804318.db2.gz XKCUQPYRAFOFMZ-HBMCJLEFSA-N 1 2 449.592 1.330 50 0 IDAALO CC[C@H](C)N(C[C@@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000034691484 555804320 /nfs/dbraw/zinc/80/43/20/555804320.db2.gz XKCUQPYRAFOFMZ-HBMCJLEFSA-N 1 2 449.592 1.330 50 0 IDAALO CC[C@H](C)N(C[C@@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000034691484 555804321 /nfs/dbraw/zinc/80/43/21/555804321.db2.gz XKCUQPYRAFOFMZ-HBMCJLEFSA-N 1 2 449.592 1.330 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1 ZINC000034691682 555804665 /nfs/dbraw/zinc/80/46/65/555804665.db2.gz XYPJILJVIKGDKZ-FGZHOGPDSA-N 1 2 435.540 1.072 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1 ZINC000034691682 555804667 /nfs/dbraw/zinc/80/46/67/555804667.db2.gz XYPJILJVIKGDKZ-FGZHOGPDSA-N 1 2 435.540 1.072 50 0 IDAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1 ZINC000034691682 555804669 /nfs/dbraw/zinc/80/46/69/555804669.db2.gz XYPJILJVIKGDKZ-FGZHOGPDSA-N 1 2 435.540 1.072 50 0 IDAALO C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC000097527156 556237168 /nfs/dbraw/zinc/23/71/68/556237168.db2.gz PSJFWERFRDMJIM-DINPMHMFSA-N 1 2 445.608 1.454 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)NCCOC)CC2)NC(=O)N[C@H]1c1ccc(C)o1 ZINC000032754857 556324014 /nfs/dbraw/zinc/32/40/14/556324014.db2.gz OWFOEFAAPLAFPG-IBGZPJMESA-N 1 2 448.520 1.234 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)NCCOC)CC2)NC(=O)N[C@@H]1c1ccc(C)o1 ZINC000032754856 556324052 /nfs/dbraw/zinc/32/40/52/556324052.db2.gz OWFOEFAAPLAFPG-LJQANCHMSA-N 1 2 448.520 1.234 50 0 IDAALO Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000014063214 556358859 /nfs/dbraw/zinc/35/88/59/556358859.db2.gz WOSIURKNSDLEBA-UHFFFAOYSA-N 1 2 437.529 1.903 50 0 IDAALO Cc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCC(C(=O)N2CCCC2)CC1 ZINC000011948012 556380425 /nfs/dbraw/zinc/38/04/25/556380425.db2.gz QMPBQXABCJGAAS-OAQYLSRUSA-N 1 2 426.561 1.547 50 0 IDAALO Cc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCC(C(=O)N2CCCC2)CC1 ZINC000011948012 556380427 /nfs/dbraw/zinc/38/04/27/556380427.db2.gz QMPBQXABCJGAAS-OAQYLSRUSA-N 1 2 426.561 1.547 50 0 IDAALO COc1ccccc1[C@H](NC(=O)CCNS(=O)(=O)c1c(C)noc1C)c1[nH+]ccn1C ZINC000032842432 556427866 /nfs/dbraw/zinc/42/78/66/556427866.db2.gz LKTKRGWACVUQMV-SFHVURJKSA-N 1 2 447.517 1.608 50 0 IDAALO CCN(CC)C(=O)CO[C@@H]1CN(Cc2[nH]cc[nH+]2)CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000014748494 556442268 /nfs/dbraw/zinc/44/22/68/556442268.db2.gz TWAXBLKFEQBZCF-HXUWFJFHSA-N 1 2 443.548 1.516 50 0 IDAALO COC(=O)[C@@H]1CCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O ZINC000014986385 556472703 /nfs/dbraw/zinc/47/27/03/556472703.db2.gz DEXWEYMJOVMSQT-MBSDFSHPSA-N 1 2 438.484 1.134 50 0 IDAALO COc1ccc(OC)c(NC(=O)CN2CC[NH+](Cc3cc(=O)n4ccccc4n3)CC2)c1 ZINC000029450204 556475718 /nfs/dbraw/zinc/47/57/18/556475718.db2.gz WYKXLFNTYNOLGS-UHFFFAOYSA-N 1 2 437.500 1.468 50 0 IDAALO COc1cccc([C@@H](NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)c2[nH+]ccn2C)c1 ZINC000029975706 556487644 /nfs/dbraw/zinc/48/76/44/556487644.db2.gz APMIYYUGUQYLIZ-WOJBJXKFSA-N 1 2 432.484 1.755 50 0 IDAALO C[C@H]1c2cccn2CC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000013164493 556496460 /nfs/dbraw/zinc/49/64/60/556496460.db2.gz ICVDDSWROULFTF-SFHVURJKSA-N 1 2 442.585 1.887 50 0 IDAALO C[C@H]1c2cccn2CC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000013164493 556496462 /nfs/dbraw/zinc/49/64/62/556496462.db2.gz ICVDDSWROULFTF-SFHVURJKSA-N 1 2 442.585 1.887 50 0 IDAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000013296291 556501742 /nfs/dbraw/zinc/50/17/42/556501742.db2.gz ILHARJDHIPSJBM-AAEUAGOBSA-N 1 2 435.506 1.739 50 0 IDAALO COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000013426678 556505924 /nfs/dbraw/zinc/50/59/24/556505924.db2.gz MINOBWAIXJDIQH-SILNSSARSA-N 1 2 439.512 1.923 50 0 IDAALO CS(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)c1ccc(Oc2ccccc2)cc1 ZINC000013566842 556520309 /nfs/dbraw/zinc/52/03/09/556520309.db2.gz CTEJTUMRORORRU-UHFFFAOYSA-N 1 2 433.530 1.693 50 0 IDAALO COc1ccc(C)cc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccccc1 ZINC000013566841 556520324 /nfs/dbraw/zinc/52/03/24/556520324.db2.gz DBSTXQPXEJPWMU-UHFFFAOYSA-N 1 2 447.557 1.647 50 0 IDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N(C)C)c1)[N@H+](C)CC3)OCO2 ZINC000015415341 556526906 /nfs/dbraw/zinc/52/69/06/556526906.db2.gz HPRYQYFPGAOVAT-SFHVURJKSA-N 1 2 436.472 1.679 50 0 biogenic IDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N(C)C)c1)[N@@H+](C)CC3)OCO2 ZINC000015415341 556526907 /nfs/dbraw/zinc/52/69/07/556526907.db2.gz HPRYQYFPGAOVAT-SFHVURJKSA-N 1 2 436.472 1.679 50 0 biogenic IDAALO O=C(C[C@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016251741 556594652 /nfs/dbraw/zinc/59/46/52/556594652.db2.gz DYLCNZQZZBRMQU-QGZVFWFLSA-N 1 2 426.498 1.777 50 0 IDAALO O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000032913633 556594665 /nfs/dbraw/zinc/59/46/65/556594665.db2.gz MKPPRLUNTMJGOS-UHFFFAOYSA-N 1 2 440.525 1.882 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)cc1 ZINC000038530862 556613484 /nfs/dbraw/zinc/61/34/84/556613484.db2.gz VAQNJQIGQHHLJE-UHFFFAOYSA-N 1 2 430.534 1.546 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)cc1 ZINC000038530862 556613488 /nfs/dbraw/zinc/61/34/88/556613488.db2.gz VAQNJQIGQHHLJE-UHFFFAOYSA-N 1 2 430.534 1.546 50 0 IDAALO COc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1NC(C)=O ZINC000017333510 556675937 /nfs/dbraw/zinc/67/59/37/556675937.db2.gz UFKRMQILWLNGHY-UHFFFAOYSA-N 1 2 433.530 1.964 50 0 IDAALO CCCc1ccc(S(=O)(=O)N2CC[NH+]([C@]3(CC)CCN(S(C)(=O)=O)C3)CC2)cc1 ZINC000065292219 556707126 /nfs/dbraw/zinc/70/71/26/556707126.db2.gz HBZWDIPJNZCPFK-HXUWFJFHSA-N 1 2 443.635 1.760 50 0 IDAALO O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019372082 556748835 /nfs/dbraw/zinc/74/88/35/556748835.db2.gz OXLZTXPTZVIAKO-UHFFFAOYSA-N 1 2 429.542 1.666 50 0 IDAALO O=C(Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)NCCc1c[nH+]c[nH]1 ZINC000033068544 556824421 /nfs/dbraw/zinc/82/44/21/556824421.db2.gz QNEOASLVIBTEQG-UHFFFAOYSA-N 1 2 437.887 1.947 50 0 IDAALO O=C(Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)NCCc1c[nH]c[nH+]1 ZINC000033068544 556824422 /nfs/dbraw/zinc/82/44/22/556824422.db2.gz QNEOASLVIBTEQG-UHFFFAOYSA-N 1 2 437.887 1.947 50 0 IDAALO COC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CN1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000019647267 556840832 /nfs/dbraw/zinc/84/08/32/556840832.db2.gz ZBACWXNKIJXXFO-UHFFFAOYSA-N 1 2 448.520 1.837 50 0 IDAALO CC1=C(C(=O)N2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)OCCO1 ZINC000019794849 556915877 /nfs/dbraw/zinc/91/58/77/556915877.db2.gz GRTGBANGHLOOCJ-LJQANCHMSA-N 1 2 429.517 1.802 50 0 IDAALO O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000072441957 556973378 /nfs/dbraw/zinc/97/33/78/556973378.db2.gz WRHVSTMENSLLDU-UHFFFAOYSA-N 1 2 425.461 1.102 50 0 IDAALO O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000072441957 556973383 /nfs/dbraw/zinc/97/33/83/556973383.db2.gz WRHVSTMENSLLDU-UHFFFAOYSA-N 1 2 425.461 1.102 50 0 IDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000020061998 556976251 /nfs/dbraw/zinc/97/62/51/556976251.db2.gz PACGEXONRZLGFN-UHFFFAOYSA-N 1 2 436.516 1.147 50 0 IDAALO COCCN1CC[C@@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1=O ZINC000097086748 556982927 /nfs/dbraw/zinc/98/29/27/556982927.db2.gz MNOVUFQSRBNDNC-QGZVFWFLSA-N 1 2 433.933 1.423 50 0 IDAALO COCCN1CC[C@@H]([N@H+]2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1=O ZINC000097086748 556982930 /nfs/dbraw/zinc/98/29/30/556982930.db2.gz MNOVUFQSRBNDNC-QGZVFWFLSA-N 1 2 433.933 1.423 50 0 IDAALO COCCN1CC[C@H]([N@@H+]2CCCN(C(=O)c3ccccc3OC(F)(F)F)CC2)C1=O ZINC000097124579 556991123 /nfs/dbraw/zinc/99/11/23/556991123.db2.gz UMXXMDYJBCUIJW-INIZCTEOSA-N 1 2 429.439 1.980 50 0 IDAALO COCCN1CC[C@H]([N@H+]2CCCN(C(=O)c3ccccc3OC(F)(F)F)CC2)C1=O ZINC000097124579 556991128 /nfs/dbraw/zinc/99/11/28/556991128.db2.gz UMXXMDYJBCUIJW-INIZCTEOSA-N 1 2 429.439 1.980 50 0 IDAALO COc1cc2c(cc1OC)-c1cc(NCC[NH+]3CCN(C(C)=O)CC3)nc(=O)n1CC2 ZINC000020394083 557013055 /nfs/dbraw/zinc/01/30/55/557013055.db2.gz OHISXYVXDAWNRI-UHFFFAOYSA-N 1 2 427.505 1.060 50 0 IDAALO CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022932158 557050456 /nfs/dbraw/zinc/05/04/56/557050456.db2.gz VNKHEAZSXVELSL-UHFFFAOYSA-N 1 2 439.512 1.963 50 0 IDAALO CN(Cc1ccc2c(c1)OCCO2)C(=O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022932158 557050460 /nfs/dbraw/zinc/05/04/60/557050460.db2.gz VNKHEAZSXVELSL-UHFFFAOYSA-N 1 2 439.512 1.963 50 0 IDAALO O=C(CN1CC[NH+](CC(=O)NC2CC2)CC1)Nc1ccc(Br)cc1Cl ZINC000022932770 557050788 /nfs/dbraw/zinc/05/07/88/557050788.db2.gz IVOBEUDLKRCJAW-UHFFFAOYSA-N 1 2 429.746 1.937 50 0 IDAALO COc1cc2c(cc1OC)CN(C(=O)C[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1)CC2 ZINC000022934730 557051984 /nfs/dbraw/zinc/05/19/84/557051984.db2.gz HBWUTUJBCZUMRP-UHFFFAOYSA-N 1 2 446.592 1.511 50 0 IDAALO COc1cc2c(cc1OC)CN(C(=O)C[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1)CC2 ZINC000022934730 557051988 /nfs/dbraw/zinc/05/19/88/557051988.db2.gz HBWUTUJBCZUMRP-UHFFFAOYSA-N 1 2 446.592 1.511 50 0 IDAALO COc1cc2c(cc1OC)CN(C(=O)CN1CCC[N@H+](CC(=O)NC(C)(C)C)CC1)CC2 ZINC000022934730 557051992 /nfs/dbraw/zinc/05/19/92/557051992.db2.gz HBWUTUJBCZUMRP-UHFFFAOYSA-N 1 2 446.592 1.511 50 0 IDAALO COc1cc2c(cc1OC)CN(C(=O)CN1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1)CC2 ZINC000022934730 557051995 /nfs/dbraw/zinc/05/19/95/557051995.db2.gz HBWUTUJBCZUMRP-UHFFFAOYSA-N 1 2 446.592 1.511 50 0 IDAALO Cc1ncc(C[N@@H+](C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 ZINC000048324000 557065031 /nfs/dbraw/zinc/06/50/31/557065031.db2.gz GVEOGNIIJCDYGZ-AWEZNQCLSA-N 1 2 438.575 1.931 50 0 IDAALO Cc1ncc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 ZINC000048324000 557065034 /nfs/dbraw/zinc/06/50/34/557065034.db2.gz GVEOGNIIJCDYGZ-AWEZNQCLSA-N 1 2 438.575 1.931 50 0 IDAALO O=C(NCCc1cn2ccccc2[nH+]1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000023320107 557083773 /nfs/dbraw/zinc/08/37/73/557083773.db2.gz JROPVYRIHPYMSQ-GOSISDBHSA-N 1 2 428.514 1.764 50 0 IDAALO O=C(NCCc1cn2ccccc2[nH+]1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 ZINC000023320104 557083816 /nfs/dbraw/zinc/08/38/16/557083816.db2.gz JROPVYRIHPYMSQ-SFHVURJKSA-N 1 2 428.514 1.764 50 0 IDAALO CCCS(=O)(=O)N1CCC(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)CC1 ZINC000049462023 557109540 /nfs/dbraw/zinc/10/95/40/557109540.db2.gz VTQQLXRLNISAFW-NRFANRHFSA-N 1 2 437.606 1.936 50 0 IDAALO CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)[N@@H+]1CCCN(CC(=O)N(C)C)CC1 ZINC000024678222 557123089 /nfs/dbraw/zinc/12/30/89/557123089.db2.gz AZIMOXGQKVMVFB-SFHVURJKSA-N 1 2 431.581 1.130 50 0 IDAALO CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)[N@H+]1CCCN(CC(=O)N(C)C)CC1 ZINC000024678222 557123090 /nfs/dbraw/zinc/12/30/90/557123090.db2.gz AZIMOXGQKVMVFB-SFHVURJKSA-N 1 2 431.581 1.130 50 0 IDAALO O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000024683866 557158814 /nfs/dbraw/zinc/15/88/14/557158814.db2.gz WFXXIFKYZSGXMX-QPJJXVBHSA-N 1 2 444.557 1.507 50 0 IDAALO CN1CC[NH+](CCCNc2c(=O)c(=O)c2N2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000101703809 557294251 /nfs/dbraw/zinc/29/42/51/557294251.db2.gz BNSLJZAGVNVMMD-UHFFFAOYSA-N 1 2 431.968 1.312 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)CC1 ZINC000102290327 557315812 /nfs/dbraw/zinc/31/58/12/557315812.db2.gz VSEAMJWXRRPSKH-HDICACEKSA-N 1 2 449.573 1.697 50 0 IDAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)c3oc(C)nc3C)c2)CC1 ZINC000408521016 557413286 /nfs/dbraw/zinc/41/32/86/557413286.db2.gz FRVLTWOOPAEYCZ-KRWDZBQOSA-N 1 2 436.534 1.621 50 0 IDAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccnc(C)n3)cc2)CC1 ZINC000408521061 557413635 /nfs/dbraw/zinc/41/36/35/557413635.db2.gz GRUJDQGOXPNXAS-QGZVFWFLSA-N 1 2 433.534 1.115 50 0 IDAALO Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CC[NH+](C)CC1 ZINC000019852356 557509345 /nfs/dbraw/zinc/50/93/45/557509345.db2.gz DDXQNSVUTMKLEH-UHFFFAOYSA-N 1 2 436.969 1.307 50 0 IDAALO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC[NH+]3CCOCC3)CC2)c1C ZINC000045973903 557555805 /nfs/dbraw/zinc/55/58/05/557555805.db2.gz ANOUAXJHCGHTJT-UHFFFAOYSA-N 1 2 448.564 1.499 50 0 IDAALO COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC[NH+]3CCOCC3)CC2)c1C ZINC000045973962 557556024 /nfs/dbraw/zinc/55/60/24/557556024.db2.gz FGVNBUDPYCBCQF-UHFFFAOYSA-N 1 2 434.537 1.109 50 0 IDAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)N1CCN(c3cccc[nH+]3)CC1)c2=O ZINC000012415786 557835574 /nfs/dbraw/zinc/83/55/74/557835574.db2.gz RFJJHDKQKJBVFR-UHFFFAOYSA-N 1 2 439.497 1.216 50 0 IDAALO CCOCCn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000002232523 562926472 /nfs/dbraw/zinc/92/64/72/562926472.db2.gz YEYFKUPLTYNDEG-UHFFFAOYSA-N 1 2 439.560 1.925 50 0 IDAALO CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cn3)CC2)cc1 ZINC000008666627 562960502 /nfs/dbraw/zinc/96/05/02/562960502.db2.gz NBKZLZUCVDAKRQ-UHFFFAOYSA-N 1 2 443.573 1.547 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3cc[nH+]c3)CC2)cc1OC ZINC000009467350 562971691 /nfs/dbraw/zinc/97/16/91/562971691.db2.gz JWYCDTBMMHJAFY-UHFFFAOYSA-N 1 2 436.534 1.508 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCC2CCOCC2)cc1OC ZINC000011708086 562979211 /nfs/dbraw/zinc/97/92/11/562979211.db2.gz QMMUMUHEFZBKQR-LJQANCHMSA-N 1 2 433.549 1.669 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCC2CCOCC2)cc1OC ZINC000011708086 562979212 /nfs/dbraw/zinc/97/92/12/562979212.db2.gz QMMUMUHEFZBKQR-LJQANCHMSA-N 1 2 433.549 1.669 50 0 IDAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC[C@@H]1CCCO1 ZINC000056945553 563142789 /nfs/dbraw/zinc/14/27/89/563142789.db2.gz SLGBFKGBWPQNEW-PMACEKPBSA-N 1 2 444.507 1.693 50 0 IDAALO O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[C@H](OCC[NH+]2CCOCC2)C1 ZINC000084544118 568798636 /nfs/dbraw/zinc/79/86/36/568798636.db2.gz AFRVUQKUNRLBHJ-PQCJFMQRSA-N 1 2 433.593 1.659 50 0 IDAALO O=C(CCc1nnc2ccc(NCc3cccnc3)nn21)N1CCN(c2cccc[nH+]2)CC1 ZINC000015776339 568823767 /nfs/dbraw/zinc/82/37/67/568823767.db2.gz XIEOHMKXXJOXSJ-UHFFFAOYSA-N 1 2 443.515 1.808 50 0 IDAALO O=S(=O)(NC1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1)c1ccccc1Br ZINC000575414451 568860792 /nfs/dbraw/zinc/86/07/92/568860792.db2.gz JMFYXFKFTITIQZ-ZDUSSCGKSA-N 1 2 437.381 1.379 50 0 IDAALO O=S(=O)(NC1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000575608590 568878476 /nfs/dbraw/zinc/87/84/76/568878476.db2.gz OQXASKNGVLPVPU-CQSZACIVSA-N 1 2 426.482 1.635 50 0 IDAALO CC(C)S(=O)(=O)c1ccc(CC(=O)NC2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000575609110 568878696 /nfs/dbraw/zinc/87/86/96/568878696.db2.gz RXMHDXWSZWAEDG-GOSISDBHSA-N 1 2 442.603 1.179 50 0 IDAALO COC(=O)c1ccc(NC(=O)C[NH+]2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cc1 ZINC000575615450 568881313 /nfs/dbraw/zinc/88/13/13/568881313.db2.gz IFCXOADOOWNFQW-UHFFFAOYSA-N 1 2 441.410 1.663 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=NC(=O)N[C@H](c3cccc(OC)c3)C2C(=O)OC)C1 ZINC000226946159 568885452 /nfs/dbraw/zinc/88/54/52/568885452.db2.gz KSXXJFYABFYKSQ-DNVCBOLYSA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=NC(=O)N[C@H](c3cccc(OC)c3)C2C(=O)OC)C1 ZINC000226946159 568885453 /nfs/dbraw/zinc/88/54/53/568885453.db2.gz KSXXJFYABFYKSQ-DNVCBOLYSA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)C1 ZINC000226946159 568885456 /nfs/dbraw/zinc/88/54/56/568885456.db2.gz KSXXJFYABFYKSQ-DNVCBOLYSA-N 1 2 431.489 1.751 50 0 IDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)C1 ZINC000226946159 568885457 /nfs/dbraw/zinc/88/54/57/568885457.db2.gz KSXXJFYABFYKSQ-DNVCBOLYSA-N 1 2 431.489 1.751 50 0 IDAALO CCC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(CC)n2)CC1 ZINC000064946894 568993917 /nfs/dbraw/zinc/99/39/17/568993917.db2.gz OPGYAUHKUBRNFD-UHFFFAOYSA-N 1 2 435.506 1.305 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CC3)n2)CC1 ZINC000064946933 568994135 /nfs/dbraw/zinc/99/41/35/568994135.db2.gz FOOPDLJRGUKFLD-UHFFFAOYSA-N 1 2 433.490 1.229 50 0 IDAALO CC[N@H+](CCCNC(=O)c1nn(-c2ccc(F)cc2)c(=O)n(C)c1=O)c1ccccc1 ZINC000064966968 569001577 /nfs/dbraw/zinc/00/15/77/569001577.db2.gz GVEKDUUWEFTBAJ-UHFFFAOYSA-N 1 2 425.464 1.717 50 0 IDAALO CC[N@@H+](CCCNC(=O)c1nn(-c2ccc(F)cc2)c(=O)n(C)c1=O)c1ccccc1 ZINC000064966968 569001580 /nfs/dbraw/zinc/00/15/80/569001580.db2.gz GVEKDUUWEFTBAJ-UHFFFAOYSA-N 1 2 425.464 1.717 50 0 IDAALO CC[C@@H](C(=O)NCC[NH+]1CCOCC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971013 569076505 /nfs/dbraw/zinc/07/65/05/569076505.db2.gz GCROJAOZTGEJIJ-IBGZPJMESA-N 1 2 438.532 1.599 50 0 IDAALO O=C(COc1coc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1=O)N1CCOCC1 ZINC000036358839 569085396 /nfs/dbraw/zinc/08/53/96/569085396.db2.gz BTEMUMQTTSWEMR-UHFFFAOYSA-N 1 2 447.919 1.853 50 0 IDAALO Cn1cc[nH+]c1[C@@H](NC(=O)Cn1nnn(-c2cccs2)c1=O)c1ccc(Cl)cc1 ZINC000036396042 569098891 /nfs/dbraw/zinc/09/88/91/569098891.db2.gz COQVANQUJTWZQJ-INIZCTEOSA-N 1 2 429.893 1.783 50 0 IDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c2)CC1 ZINC000036452472 569111308 /nfs/dbraw/zinc/11/13/08/569111308.db2.gz KUNRMXCEMLDMQJ-UHFFFAOYSA-N 1 2 442.541 1.767 50 0 IDAALO O=C(C[NH+]1CCN(Cc2nc(-c3ccc(N4CCCC4)nc3)no2)CC1)N1CCCC1 ZINC000065215910 569116902 /nfs/dbraw/zinc/11/69/02/569116902.db2.gz ZWGVNLGPKRRHGP-UHFFFAOYSA-N 1 2 425.537 1.472 50 0 IDAALO CCOC(=O)[C@@H]1CCCN(C(=O)c2cn(-c3cc(N4CCSCC4)[nH+]cn3)cn2)C1 ZINC000065240006 569120719 /nfs/dbraw/zinc/12/07/19/569120719.db2.gz PQGYVWMRNDNBKE-OAHLLOKOSA-N 1 2 430.534 1.631 50 0 IDAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)n(Cc1ccc(F)cc1)c(=O)c1ccnn12 ZINC000065270951 569127715 /nfs/dbraw/zinc/12/77/15/569127715.db2.gz BKLTUHXMERQULP-UHFFFAOYSA-N 1 2 449.486 1.899 50 0 IDAALO CCOc1ccc(CNC(=O)Cn2ncc3c2nc[nH+]c3N2CCOCC2)cc1OCC ZINC000065295135 569131363 /nfs/dbraw/zinc/13/13/63/569131363.db2.gz IDRKNAZKEYHWGE-UHFFFAOYSA-N 1 2 440.504 1.777 50 0 IDAALO CC[C@@]1([NH+]2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292164 569132368 /nfs/dbraw/zinc/13/23/68/569132368.db2.gz FUXUJMQLGCQQJX-LJQANCHMSA-N 1 2 429.970 1.921 50 0 IDAALO CCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)cc1 ZINC000036708281 569135050 /nfs/dbraw/zinc/13/50/50/569135050.db2.gz BTDGTRZFCNKGIE-UHFFFAOYSA-N 1 2 444.561 1.936 50 0 IDAALO CCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)cc1 ZINC000036708281 569135051 /nfs/dbraw/zinc/13/50/51/569135051.db2.gz BTDGTRZFCNKGIE-UHFFFAOYSA-N 1 2 444.561 1.936 50 0 IDAALO COc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@@H]4[C@H](C3)OCC[N@@H+]4C)ccc2C)cc1 ZINC000089651311 569160699 /nfs/dbraw/zinc/16/06/99/569160699.db2.gz DNJALXHLHKTVCD-UXHICEINSA-N 1 2 445.541 1.959 50 0 IDAALO COc1ccc(NS(=O)(=O)c2cc(C(=O)N3C[C@@H]4[C@H](C3)OCC[N@H+]4C)ccc2C)cc1 ZINC000089651311 569160701 /nfs/dbraw/zinc/16/07/01/569160701.db2.gz DNJALXHLHKTVCD-UXHICEINSA-N 1 2 445.541 1.959 50 0 IDAALO COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccccc3OC)c1O)[NH2+]CC2 ZINC000017197648 569175825 /nfs/dbraw/zinc/17/58/25/569175825.db2.gz WWAUVWRFABKIIP-IBGZPJMESA-N 1 2 425.441 1.492 50 0 biogenic IDAALO O=C1[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)N1CCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000252527772 569189676 /nfs/dbraw/zinc/18/96/76/569189676.db2.gz DIGJCLQWPVZGLW-SQNIBIBYSA-N 1 2 447.561 1.129 50 0 IDAALO COCC(=O)NC1CCN(c2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000037524950 569198845 /nfs/dbraw/zinc/19/88/45/569198845.db2.gz FVSTWXOMFZVJOV-UHFFFAOYSA-N 1 2 437.544 1.775 50 0 IDAALO COc1ccccc1[C@H](CNS(=O)(=O)C[C@H]1CCCS(=O)(=O)C1)[NH+]1CCCC1 ZINC000253427638 569267497 /nfs/dbraw/zinc/26/74/97/569267497.db2.gz GIMCDWLYYGITRR-WMZOPIPTSA-N 1 2 430.592 1.576 50 0 IDAALO CCN(CC)C(=O)C[NH+]1CCN(c2nnc(-c3cccn3C)n2C[C@H]2CCOC2)CC1 ZINC000253630166 569284410 /nfs/dbraw/zinc/28/44/10/569284410.db2.gz SZNJUQPAGBTHAG-GOSISDBHSA-N 1 2 429.569 1.311 50 0 IDAALO COc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)cc1OC ZINC000013115825 569310899 /nfs/dbraw/zinc/31/08/99/569310899.db2.gz OXVNHVMQCLAZQE-UHFFFAOYSA-N 1 2 434.562 1.714 50 0 IDAALO COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)cc1OC ZINC000013371181 569314987 /nfs/dbraw/zinc/31/49/87/569314987.db2.gz RUVONYWNWWMWGE-BBRMVZONSA-N 1 2 431.557 1.494 50 0 IDAALO Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc3c(c2)OCO3)ccc1F ZINC000013371840 569315032 /nfs/dbraw/zinc/31/50/32/569315032.db2.gz LTCZEPLJBFCOEQ-LPHOPBHVSA-N 1 2 441.502 1.592 50 0 IDAALO O=C(NCC1([NH+]2CCOCC2)CCCC1)c1sccc1S(=O)(=O)N1CCCC1 ZINC000078879390 569320009 /nfs/dbraw/zinc/32/00/09/569320009.db2.gz QAKFIWUUTGQGOF-UHFFFAOYSA-N 1 2 427.592 1.907 50 0 IDAALO O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019796700 569329528 /nfs/dbraw/zinc/32/95/28/569329528.db2.gz NGKKJRWNENDLBK-UHFFFAOYSA-N 1 2 449.554 1.260 50 0 IDAALO O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)N1CCN(c2cccc[nH+]2)CC1 ZINC000019797442 569329686 /nfs/dbraw/zinc/32/96/86/569329686.db2.gz BGYOJXQDWQUUMQ-UHFFFAOYSA-N 1 2 434.905 1.764 50 0 IDAALO O=C(c1cc(Br)ccc1-n1cnnn1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000079478630 569330777 /nfs/dbraw/zinc/33/07/77/569330777.db2.gz GZYHDWCGJGMHRM-UHFFFAOYSA-N 1 2 442.321 1.820 50 0 IDAALO COc1cccc(OC)c1OC[C@@H](O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020347392 569361139 /nfs/dbraw/zinc/36/11/39/569361139.db2.gz SRZSUVAPPCPMOH-SFHVURJKSA-N 1 2 430.501 1.990 50 0 IDAALO COc1cccc(OC)c1OC[C@H](O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020347395 569361158 /nfs/dbraw/zinc/36/11/58/569361158.db2.gz SRZSUVAPPCPMOH-GOSISDBHSA-N 1 2 430.501 1.990 50 0 IDAALO CC[NH+](CC)CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)OC)ccc1C ZINC000095349232 569361727 /nfs/dbraw/zinc/36/17/27/569361727.db2.gz BDBPFCIAPAHOKS-KRWDZBQOSA-N 1 2 446.591 1.301 50 0 IDAALO CC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)OC)c(Cl)cc2Cl)CC1 ZINC000095461722 569369871 /nfs/dbraw/zinc/36/98/71/569369871.db2.gz DVFNVZLXBWZKJK-LLVKDONJSA-N 1 2 425.334 1.857 50 0 IDAALO O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000095475565 569372725 /nfs/dbraw/zinc/37/27/25/569372725.db2.gz IHPDRTQKKAPSEM-GOSISDBHSA-N 1 2 436.468 1.850 50 0 IDAALO O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000096248580 569388010 /nfs/dbraw/zinc/38/80/10/569388010.db2.gz WFXXIFKYZSGXMX-DAXSKMNVSA-N 1 2 444.557 1.507 50 0 IDAALO Cc1sc2nc(CN3CC[NH+](Cc4cc(=O)n5ccsc5n4)CC3)[nH]c(=O)c2c1C ZINC000096315799 569392755 /nfs/dbraw/zinc/39/27/55/569392755.db2.gz SHPMNQWZSDISNX-UHFFFAOYSA-N 1 2 442.570 1.989 50 0 IDAALO COCCN1CC[C@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000097078249 569403112 /nfs/dbraw/zinc/40/31/12/569403112.db2.gz UVIAVCXZZOENSH-KRWDZBQOSA-N 1 2 449.495 1.649 50 0 IDAALO COCCN1CC[C@H]([N@H+]2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000097078249 569403113 /nfs/dbraw/zinc/40/31/13/569403113.db2.gz UVIAVCXZZOENSH-KRWDZBQOSA-N 1 2 449.495 1.649 50 0 IDAALO CC[N@H+](CCCNC(=O)CNC(=O)Cn1cnc2sc(C)cc2c1=O)c1ccccc1 ZINC000002943266 569426931 /nfs/dbraw/zinc/42/69/31/569426931.db2.gz IWJYULNNSWJTSX-UHFFFAOYSA-N 1 2 441.557 1.915 50 0 IDAALO CC[N@@H+](CCCNC(=O)CNC(=O)Cn1cnc2sc(C)cc2c1=O)c1ccccc1 ZINC000002943266 569426933 /nfs/dbraw/zinc/42/69/33/569426933.db2.gz IWJYULNNSWJTSX-UHFFFAOYSA-N 1 2 441.557 1.915 50 0 IDAALO CCCn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952359 569428525 /nfs/dbraw/zinc/42/85/25/569428525.db2.gz INNFKNPTNLVZTF-UHFFFAOYSA-N 1 2 434.903 1.948 50 0 IDAALO CCOCCn1c(N2CC[NH+](Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952916 569428669 /nfs/dbraw/zinc/42/86/69/569428669.db2.gz VTUZOZLPCUPRTM-UHFFFAOYSA-N 1 2 446.939 1.435 50 0 IDAALO COc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)cc1OC ZINC000056998000 569429029 /nfs/dbraw/zinc/42/90/29/569429029.db2.gz OTUKPLVEXLUESN-UHFFFAOYSA-N 1 2 430.480 1.720 50 0 IDAALO O=C(NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000056997920 569429034 /nfs/dbraw/zinc/42/90/34/569429034.db2.gz UFVWUPSQYKZROA-UHFFFAOYSA-N 1 2 430.892 1.946 50 0 IDAALO CN1C(=O)Cc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc21 ZINC000057996178 569444350 /nfs/dbraw/zinc/44/43/50/569444350.db2.gz YZVORVSJLTVZDB-UHFFFAOYSA-N 1 2 432.521 1.445 50 0 IDAALO O=C(Cn1nc(-c2ccccc2)ccc1=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000058094913 569447306 /nfs/dbraw/zinc/44/73/06/569447306.db2.gz PVAZRPNFKAKKOH-UHFFFAOYSA-N 1 2 435.503 1.988 50 0 IDAALO CCOc1cc([C@H]2NC(=O)N=C(C[NH+]3CCC4(CC3)OCCO4)C2C(=O)OC)ccc1O ZINC000067285628 569466965 /nfs/dbraw/zinc/46/69/65/569466965.db2.gz ZDWAXFREKVSDLO-LJQANCHMSA-N 1 2 447.488 1.411 50 0 IDAALO CCOc1cc([C@H]2NC(=O)NC(C[NH+]3CCC4(CC3)OCCO4)=C2C(=O)OC)ccc1O ZINC000067285628 569466966 /nfs/dbraw/zinc/46/69/66/569466966.db2.gz ZDWAXFREKVSDLO-LJQANCHMSA-N 1 2 447.488 1.411 50 0 IDAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000008752525 569473558 /nfs/dbraw/zinc/47/35/58/569473558.db2.gz OOBNYSRSJNVAHL-QGZVFWFLSA-N 1 2 435.546 1.221 50 0 IDAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)NN1C(=O)NC2(CCCCC2)C1=O ZINC000008940855 569488385 /nfs/dbraw/zinc/48/83/85/569488385.db2.gz UBGNERBDAYMGDY-INIZCTEOSA-N 1 2 428.489 1.881 50 0 IDAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)NN1C(=O)NC2(CCCCC2)C1=O ZINC000008940855 569488386 /nfs/dbraw/zinc/48/83/86/569488386.db2.gz UBGNERBDAYMGDY-INIZCTEOSA-N 1 2 428.489 1.881 50 0 IDAALO NC(=O)c1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc4c(c3)CCC4)CC2)o1 ZINC000040154129 569493704 /nfs/dbraw/zinc/49/37/04/569493704.db2.gz NVTGWROLYWQCRD-UHFFFAOYSA-N 1 2 446.529 1.202 50 0 IDAALO COc1c2c(c(S(=O)(=O)N[C@@H](CO)Cc3ccccc3)c3c1C[N@H+](C)CC3)OCO2 ZINC000040309484 569498709 /nfs/dbraw/zinc/49/87/09/569498709.db2.gz CTIPPFXSLMAPQZ-OAHLLOKOSA-N 1 2 434.514 1.294 50 0 biogenic IDAALO COc1c2c(c(S(=O)(=O)N[C@@H](CO)Cc3ccccc3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040309484 569498710 /nfs/dbraw/zinc/49/87/10/569498710.db2.gz CTIPPFXSLMAPQZ-OAHLLOKOSA-N 1 2 434.514 1.294 50 0 biogenic IDAALO CN(Cc1ccco1)C(=O)C[NH+](CC(=O)N(C)Cc1ccco1)[C@@H]1CCc2ncnn2C1 ZINC000069879497 569522629 /nfs/dbraw/zinc/52/26/29/569522629.db2.gz KDXTUXVQHSPZDT-QGZVFWFLSA-N 1 2 440.504 1.398 50 0 IDAALO Cc1nc(NC(=O)C2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)sc1C(=O)N(C)C ZINC000070638037 569548968 /nfs/dbraw/zinc/54/89/68/569548968.db2.gz SHRXXQNILZXJMC-UHFFFAOYSA-N 1 2 440.533 1.984 50 0 IDAALO CN(C(=O)C[N@H+](C)Cc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009951013 569574425 /nfs/dbraw/zinc/57/44/25/569574425.db2.gz QIVZGNODWJJGCZ-UHFFFAOYSA-N 1 2 448.483 1.403 50 0 IDAALO CN(C(=O)C[N@@H+](C)Cc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009951013 569574426 /nfs/dbraw/zinc/57/44/26/569574426.db2.gz QIVZGNODWJJGCZ-UHFFFAOYSA-N 1 2 448.483 1.403 50 0 IDAALO COc1ccc(Cl)cc1NCCN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000010108790 569577962 /nfs/dbraw/zinc/57/79/62/569577962.db2.gz CZBPMTXBCAVEKK-UHFFFAOYSA-N 1 2 431.884 1.404 50 0 IDAALO CCOc1ccc([C@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](CCO)CC2)cc1OC ZINC000022626946 122357030 /nfs/dbraw/zinc/35/70/30/122357030.db2.gz BLUQLBUVPAPJAA-GOSISDBHSA-N 1 2 447.561 1.911 50 0 IDAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1 ZINC000002929260 132259066 /nfs/dbraw/zinc/25/90/66/132259066.db2.gz HQUXLTKTIYQPJC-CSKARUKUSA-N 1 2 437.541 1.755 50 0 IDAALO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+]([C@H](C(N)=O)c3ccccc3)CC2)nc1 ZINC000008705422 132291152 /nfs/dbraw/zinc/29/11/52/132291152.db2.gz NTENRVAACWKHJL-FQEVSTJZSA-N 1 2 431.562 1.461 50 0 IDAALO CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=[NH+]2)cc1 ZINC000008758142 132293257 /nfs/dbraw/zinc/29/32/57/132293257.db2.gz BUIHEPKWFXYKHP-FQEVSTJZSA-N 1 2 434.500 1.650 50 0 IDAALO COc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1OCC(=O)N1CCOCC1 ZINC000009245285 132310638 /nfs/dbraw/zinc/31/06/38/132310638.db2.gz TXMCJKUCOLZWOM-UHFFFAOYSA-N 1 2 440.500 1.290 50 0 IDAALO O=C(CNC(=O)c1ccccc1)N1CCC(C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000009305520 132313136 /nfs/dbraw/zinc/31/31/36/132313136.db2.gz JJBOTCCNQJEDFD-UHFFFAOYSA-N 1 2 435.528 1.399 50 0 IDAALO O=C([C@H]1CCCN(c2nc(Cl)nc3nc[nH]c32)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009420964 132316410 /nfs/dbraw/zinc/31/64/10/132316410.db2.gz MWBYGXZRXRHRRM-AWEZNQCLSA-N 1 2 426.912 1.967 50 0 IDAALO Cc1nn(CC(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c2cc(-c3ccccc3)nn21 ZINC000009727536 132327754 /nfs/dbraw/zinc/32/77/54/132327754.db2.gz YKWAEGIDGMDZRW-UHFFFAOYSA-N 1 2 429.484 1.610 50 0 IDAALO CCn1c2ccc(C(=O)N3CCN(c4cc(C)[nH+]c(C(C)C)n4)CC3)cc2[nH]c(=O)c1=O ZINC000011010104 132336919 /nfs/dbraw/zinc/33/69/19/132336919.db2.gz VOEKBVPVNXBOBY-UHFFFAOYSA-N 1 2 436.516 1.894 50 0 IDAALO Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000013690181 132353553 /nfs/dbraw/zinc/35/35/53/132353553.db2.gz MPWRLNPHYUCKKR-JOCHJYFZSA-N 1 2 449.555 1.473 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000013720903 132354197 /nfs/dbraw/zinc/35/41/97/132354197.db2.gz TWHTUTHSXQTLIQ-UHFFFAOYSA-N 1 2 444.557 1.840 50 0 IDAALO CCN(CC)C(=O)C1CCN(C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(C)cc2)CC1 ZINC000012701994 520442607 /nfs/dbraw/zinc/44/26/07/520442607.db2.gz PLKJDYSBFLKLFP-NRFANRHFSA-N 1 2 428.577 1.793 50 0 IDAALO CCN(CC)C(=O)C1CCN(C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(C)cc2)CC1 ZINC000012701994 520442612 /nfs/dbraw/zinc/44/26/12/520442612.db2.gz PLKJDYSBFLKLFP-NRFANRHFSA-N 1 2 428.577 1.793 50 0 IDAALO CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(OC)c(C)c2C)CC1 ZINC000012592768 520945351 /nfs/dbraw/zinc/94/53/51/520945351.db2.gz RHKKNUVUMYCTSD-IBGZPJMESA-N 1 2 446.548 1.303 50 0 IDAALO CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(OC)c(C)c2C)CC1 ZINC000012592768 520945359 /nfs/dbraw/zinc/94/53/59/520945359.db2.gz RHKKNUVUMYCTSD-IBGZPJMESA-N 1 2 446.548 1.303 50 0 IDAALO COCCn1c(SCC(=O)NCC(C)(C)[NH+]2CCOCC2)nnc1-c1ccncc1 ZINC000022133991 522071259 /nfs/dbraw/zinc/07/12/59/522071259.db2.gz YCJBCOBLBIRSBW-UHFFFAOYSA-N 1 2 434.566 1.306 50 0 IDAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(OC)c(OC)c1)N1CC[NH+](CCO)CC1)S2 ZINC000022854633 522537689 /nfs/dbraw/zinc/53/76/89/522537689.db2.gz KXRGIUDKKFNXFE-SFHVURJKSA-N 1 2 447.561 1.775 50 0 IDAALO COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4CC[NH+](CCO)CC4)ccc32)cc1 ZINC000020622015 523088413 /nfs/dbraw/zinc/08/84/13/523088413.db2.gz WTVXWAZJYAZIJG-UHFFFAOYSA-N 1 2 438.480 1.984 50 0 biogenic IDAALO COc1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1OC ZINC000020609754 523358904 /nfs/dbraw/zinc/35/89/04/523358904.db2.gz JINFHAQXGMKQFX-GOSISDBHSA-N 1 2 425.445 1.994 50 0 biogenic IDAALO COc1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1OC ZINC000020609754 523358920 /nfs/dbraw/zinc/35/89/20/523358920.db2.gz JINFHAQXGMKQFX-GOSISDBHSA-N 1 2 425.445 1.994 50 0 biogenic IDAALO CCn1cc[nH+]c1CNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000012316595 523539430 /nfs/dbraw/zinc/53/94/30/523539430.db2.gz KDXPJDPVZISICF-UHFFFAOYSA-N 1 2 435.550 1.483 50 0 IDAALO COc1ccc(C(=O)N2CC[NH+](Cc3ccco3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000012871406 523646259 /nfs/dbraw/zinc/64/62/59/523646259.db2.gz OGWVGDLVOYXRBO-UHFFFAOYSA-N 1 2 449.529 1.267 50 0 IDAALO COc1ccc(CNC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1OC ZINC000022773150 524050277 /nfs/dbraw/zinc/05/02/77/524050277.db2.gz FHJPTXLANITEGC-UHFFFAOYSA-N 1 2 427.501 1.867 50 0 IDAALO CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCC[NH+]1CCOCC1 ZINC000020568047 524059257 /nfs/dbraw/zinc/05/92/57/524059257.db2.gz JFTLRIOMIULPFR-UHFFFAOYSA-N 1 2 429.542 1.873 50 0 IDAALO COc1ccc(Cn2ccc3nc(C)c(C(=O)NCC[NH+]4CCOCC4)cc3c2=O)cc1 ZINC000020991708 524261657 /nfs/dbraw/zinc/26/16/57/524261657.db2.gz NQHHXDLAVAREDQ-UHFFFAOYSA-N 1 2 436.512 1.824 50 0 IDAALO Cc1cccc(CC(=O)NCCS(=O)(=O)N2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000012422831 524342351 /nfs/dbraw/zinc/34/23/51/524342351.db2.gz KRHABSXPZJSOND-UHFFFAOYSA-N 1 2 429.586 1.844 50 0 IDAALO Cc1cc(C)n2c(nnc2SCC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)n1 ZINC000022200862 524564153 /nfs/dbraw/zinc/56/41/53/524564153.db2.gz ISCHHAKUHHWFKE-GOSISDBHSA-N 1 2 426.546 1.850 50 0 IDAALO Cc1cc(C)n2c(nnc2SCC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)n1 ZINC000022200862 524564165 /nfs/dbraw/zinc/56/41/65/524564165.db2.gz ISCHHAKUHHWFKE-GOSISDBHSA-N 1 2 426.546 1.850 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000020914141 525030798 /nfs/dbraw/zinc/03/07/98/525030798.db2.gz GUYGTQSHMZYRSH-MRXNPFEDSA-N 1 2 436.559 1.931 50 0 IDAALO COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000020914141 525030809 /nfs/dbraw/zinc/03/08/09/525030809.db2.gz GUYGTQSHMZYRSH-MRXNPFEDSA-N 1 2 436.559 1.931 50 0 IDAALO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(CCCc2ccccc2)CC1 ZINC000020675962 525944035 /nfs/dbraw/zinc/94/40/35/525944035.db2.gz PUUZFKBYJCARJB-UHFFFAOYSA-N 1 2 449.559 1.235 50 0 IDAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847781 526083528 /nfs/dbraw/zinc/08/35/28/526083528.db2.gz CEZJRHFKNYYQQM-MRXNPFEDSA-N 1 2 425.485 1.967 50 0 IDAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000021847781 526083539 /nfs/dbraw/zinc/08/35/39/526083539.db2.gz CEZJRHFKNYYQQM-MRXNPFEDSA-N 1 2 425.485 1.967 50 0 IDAALO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012556630 526288613 /nfs/dbraw/zinc/28/86/13/526288613.db2.gz VTTBXAMQMKZHBO-UHFFFAOYSA-N 1 2 448.545 1.652 50 0 IDAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCCCC1)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000035590484 526477611 /nfs/dbraw/zinc/47/76/11/526477611.db2.gz UBQFZCWHJGNJFV-KRWDZBQOSA-N 1 2 433.516 1.986 50 0 IDAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCCCC1)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000035590481 526478055 /nfs/dbraw/zinc/47/80/55/526478055.db2.gz UBQFZCWHJGNJFV-QGZVFWFLSA-N 1 2 433.516 1.986 50 0 IDAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1)Nc1cccc(F)c1 ZINC000012887563 526488218 /nfs/dbraw/zinc/48/82/18/526488218.db2.gz SJRUQZBPQSKHEB-UHFFFAOYSA-N 1 2 446.504 1.655 50 0 IDAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(=O)n(CCOc2ccccc2)n1 ZINC000012225241 526683621 /nfs/dbraw/zinc/68/36/21/526683621.db2.gz KMDYHIUUISKUEH-UHFFFAOYSA-N 1 2 435.484 1.484 50 0 IDAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000022792832 526767534 /nfs/dbraw/zinc/76/75/34/526767534.db2.gz MWYWOKDYYQFMIV-JXMROGBWSA-N 1 2 425.533 1.603 50 0 IDAALO O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000023817765 526776867 /nfs/dbraw/zinc/77/68/67/526776867.db2.gz YXYUZSIJGSAAMR-LJQANCHMSA-N 1 2 433.530 1.695 50 0 IDAALO O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023820088 526776948 /nfs/dbraw/zinc/77/69/48/526776948.db2.gz JXLRJKJIUAWSNG-FQEVSTJZSA-N 1 2 444.557 1.497 50 0 IDAALO O=C(c1csc(S(=O)(=O)N2CC[NH+](C3CCCCC3)CC2)c1)N1CCOCC1 ZINC000035405380 526906855 /nfs/dbraw/zinc/90/68/55/526906855.db2.gz VAUCZYZINAJJQJ-UHFFFAOYSA-N 1 2 427.592 1.860 50 0 IDAALO O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023994741 527412382 /nfs/dbraw/zinc/41/23/82/527412382.db2.gz GFUITXYNHZZCDK-UHFFFAOYSA-N 1 2 440.431 1.716 50 0 IDAALO C[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C1 ZINC000003006947 556156694 /nfs/dbraw/zinc/15/66/94/556156694.db2.gz MRJHEYUFJPRHES-UHFFFAOYSA-N 1 2 448.570 1.872 50 0 IDAALO C[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C1 ZINC000003006947 556156696 /nfs/dbraw/zinc/15/66/96/556156696.db2.gz MRJHEYUFJPRHES-UHFFFAOYSA-N 1 2 448.570 1.872 50 0 IDAALO O=C([C@@H]1COc2ccccc2O1)N1CC[NH+](CCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000032738496 556308608 /nfs/dbraw/zinc/30/86/08/556308608.db2.gz OTYURIFBZMDBTI-NRFANRHFSA-N 1 2 435.480 1.657 50 0 IDAALO COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000013786147 556309084 /nfs/dbraw/zinc/30/90/84/556309084.db2.gz MINOBWAIXJDIQH-CAPFRKAQSA-N 1 2 439.512 1.923 50 0 IDAALO C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)C2=O ZINC000014083872 556363510 /nfs/dbraw/zinc/36/35/10/556363510.db2.gz XZSFQKFDUQHSMP-BXKMTCNYSA-N 1 2 440.544 1.766 50 0 IDAALO Cn1cc(C[N@@H+]2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 ZINC000014537956 556424372 /nfs/dbraw/zinc/42/43/72/556424372.db2.gz ZSFACKUBOLRVGW-FCHUYYIVSA-N 1 2 429.524 1.841 50 0 IDAALO Cn1cc(C[N@H+]2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 ZINC000014537956 556424374 /nfs/dbraw/zinc/42/43/74/556424374.db2.gz ZSFACKUBOLRVGW-FCHUYYIVSA-N 1 2 429.524 1.841 50 0 IDAALO COc1ccccc1[C@@H](NC(=O)CCNS(=O)(=O)c1c(C)noc1C)c1[nH+]ccn1C ZINC000032842430 556427952 /nfs/dbraw/zinc/42/79/52/556427952.db2.gz LKTKRGWACVUQMV-GOSISDBHSA-N 1 2 447.517 1.608 50 0 IDAALO Cc1ccc(-n2cc(C[N@@H+]3CCN4C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H]4C3)cn2)cc1 ZINC000014753139 556444053 /nfs/dbraw/zinc/44/40/53/556444053.db2.gz FEVVARDFODIEPJ-XZOQPEGZSA-N 1 2 445.523 1.640 50 0 IDAALO Cc1ccc(-n2cc(C[N@H+]3CCN4C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H]4C3)cn2)cc1 ZINC000014753139 556444054 /nfs/dbraw/zinc/44/40/54/556444054.db2.gz FEVVARDFODIEPJ-XZOQPEGZSA-N 1 2 445.523 1.640 50 0 IDAALO CCOc1ccc(CCNC(=O)C[NH+]2CCC(NS(C)(=O)=O)CC2)cc1OCC ZINC000032865300 556450371 /nfs/dbraw/zinc/45/03/71/556450371.db2.gz QDLJVAZMUFKGCI-UHFFFAOYSA-N 1 2 427.567 1.156 50 0 IDAALO CCOC(=O)CNC(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000014961315 556463861 /nfs/dbraw/zinc/46/38/61/556463861.db2.gz OSCJXGSUTUROQL-SFHVURJKSA-N 1 2 431.537 1.495 50 0 IDAALO COc1ccccc1N1CCN(C(=O)CN2CCC[N@H+](CC(=O)NC(C)(C)C)CC2)CC1 ZINC000029196736 556469903 /nfs/dbraw/zinc/46/99/03/556469903.db2.gz SWLSOUBVEYWQAV-UHFFFAOYSA-N 1 2 445.608 1.266 50 0 IDAALO COc1ccccc1N1CCN(C(=O)CN2CCC[N@@H+](CC(=O)NC(C)(C)C)CC2)CC1 ZINC000029196736 556469905 /nfs/dbraw/zinc/46/99/05/556469905.db2.gz SWLSOUBVEYWQAV-UHFFFAOYSA-N 1 2 445.608 1.266 50 0 IDAALO COc1ccc(CN(C)C(=O)[C@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)c2cccnc12 ZINC000014979615 556470179 /nfs/dbraw/zinc/47/01/79/556470179.db2.gz JJLQHVZLCSWUAC-IBGZPJMESA-N 1 2 440.544 1.773 50 0 IDAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000013296292 556501782 /nfs/dbraw/zinc/50/17/82/556501782.db2.gz ILHARJDHIPSJBM-YPMHNXCESA-N 1 2 435.506 1.739 50 0 IDAALO CCOC(=O)CCCNC(=O)C[NH+]1CCN([C@H](C(=O)OC)c2ccccc2Cl)CC1 ZINC000032909345 556573079 /nfs/dbraw/zinc/57/30/79/556573079.db2.gz BDPLZDJWFJIYLL-FQEVSTJZSA-N 1 2 439.940 1.631 50 0 IDAALO O=C(C[N@@H+]1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1)N1CCN(c2ncccn2)CC1 ZINC000032909369 556573120 /nfs/dbraw/zinc/57/31/20/556573120.db2.gz ITIIYWBGCKLKIR-OAQYLSRUSA-N 1 2 434.544 1.175 50 0 IDAALO O=C(C[N@H+]1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1)N1CCN(c2ncccn2)CC1 ZINC000032909369 556573121 /nfs/dbraw/zinc/57/31/21/556573121.db2.gz ITIIYWBGCKLKIR-OAQYLSRUSA-N 1 2 434.544 1.175 50 0 IDAALO COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000016030075 556576810 /nfs/dbraw/zinc/57/68/10/556576810.db2.gz PLROOIZZXLNFSK-IRXDYDNUSA-N 1 2 434.518 1.658 50 0 IDAALO COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000016030075 556576812 /nfs/dbraw/zinc/57/68/12/556576812.db2.gz PLROOIZZXLNFSK-IRXDYDNUSA-N 1 2 434.518 1.658 50 0 IDAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038530893 556613415 /nfs/dbraw/zinc/61/34/15/556613415.db2.gz LGCIXUJIQXWWNY-UHFFFAOYSA-N 1 2 445.545 1.749 50 0 IDAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038530893 556613417 /nfs/dbraw/zinc/61/34/17/556613417.db2.gz LGCIXUJIQXWWNY-UHFFFAOYSA-N 1 2 445.545 1.749 50 0 IDAALO Cc1oc(NC(=O)C[NH+]2CCC(C(=O)NCC(F)(F)F)CC2)c2c1c(C)n[nH]c2=O ZINC000058440095 556788999 /nfs/dbraw/zinc/78/89/99/556788999.db2.gz JLESOAJGLLWGQJ-UHFFFAOYSA-N 1 2 429.399 1.462 50 0 IDAALO C[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccc2c(c1)OCO2 ZINC000019541830 556794522 /nfs/dbraw/zinc/79/45/22/556794522.db2.gz SELVPEPSCNOQEZ-UHFFFAOYSA-N 1 2 447.513 1.507 50 0 IDAALO C[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccc2c(c1)OCO2 ZINC000019541830 556794525 /nfs/dbraw/zinc/79/45/25/556794525.db2.gz SELVPEPSCNOQEZ-UHFFFAOYSA-N 1 2 447.513 1.507 50 0 IDAALO COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)cc1C ZINC000067622339 556845121 /nfs/dbraw/zinc/84/51/21/556845121.db2.gz KNZRUKOUJRFCJI-UHFFFAOYSA-N 1 2 428.518 1.799 50 0 IDAALO COc1cccc(C(=O)NCCc2nnc(SCC[NH+]3CCOCC3)n2C)c1OC ZINC000019811917 556919514 /nfs/dbraw/zinc/91/95/14/556919514.db2.gz UMGYRYDNNXKJDB-UHFFFAOYSA-N 1 2 435.550 1.229 50 0 IDAALO Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccccc4F)CC3)C2)cn1 ZINC000020045170 556972895 /nfs/dbraw/zinc/97/28/95/556972895.db2.gz MLBTVLILHSQYLL-SFHVURJKSA-N 1 2 449.552 1.304 50 0 IDAALO Cc1ccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1-n1cccc1 ZINC000097046582 556979530 /nfs/dbraw/zinc/97/95/30/556979530.db2.gz WGSPGOVVKLJXLQ-UHFFFAOYSA-N 1 2 431.562 1.036 50 0 IDAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2cnn(C)c2)c(C)c1C ZINC000076922175 556993947 /nfs/dbraw/zinc/99/39/47/556993947.db2.gz HZFNQGGOUKTXGH-FQEVSTJZSA-N 1 2 427.549 1.437 50 0 IDAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2cnn(C)c2)c(C)c1C ZINC000076922175 556993950 /nfs/dbraw/zinc/99/39/50/556993950.db2.gz HZFNQGGOUKTXGH-FQEVSTJZSA-N 1 2 427.549 1.437 50 0 IDAALO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@@H+]1CCNC(=O)C[C@@H]1c1ccccc1 ZINC000048235421 557046895 /nfs/dbraw/zinc/04/68/95/557046895.db2.gz XYJQGTFZYVPFPX-MGPUTAFESA-N 1 2 442.541 1.175 50 0 IDAALO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@H+]1CCNC(=O)C[C@@H]1c1ccccc1 ZINC000048235421 557046899 /nfs/dbraw/zinc/04/68/99/557046899.db2.gz XYJQGTFZYVPFPX-MGPUTAFESA-N 1 2 442.541 1.175 50 0 IDAALO COCCCNC(=O)C[NH+]1CCN(Cc2cc3c(cc2Br)OCCO3)CC1 ZINC000022934518 557052115 /nfs/dbraw/zinc/05/21/15/557052115.db2.gz CWBGXFHRPQWHPN-UHFFFAOYSA-N 1 2 442.354 1.491 50 0 IDAALO CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000022976611 557055479 /nfs/dbraw/zinc/05/54/79/557055479.db2.gz MBBJPKFSIGNKCO-HXUWFJFHSA-N 1 2 444.557 1.311 50 0 IDAALO Cc1oc(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)cc1S(=O)(=O)N1CCCC1 ZINC000048277047 557056642 /nfs/dbraw/zinc/05/66/42/557056642.db2.gz ATKMZUOOZRZFKG-UHFFFAOYSA-N 1 2 434.518 1.534 50 0 IDAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)Nc1ccc(N2CCCS2(=O)=O)cc1 ZINC000048310409 557060563 /nfs/dbraw/zinc/06/05/63/557060563.db2.gz IQLLUGMNUOAJIB-UHFFFAOYSA-N 1 2 431.518 1.780 50 0 IDAALO O=C(C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCC(c2ccccc2)=N1 ZINC000023249363 557078223 /nfs/dbraw/zinc/07/82/23/557078223.db2.gz MYXZGJUVBUBUPO-UHFFFAOYSA-N 1 2 436.541 1.510 50 0 IDAALO CN(C[C@H]1COc2ccccc2O1)C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023248773 557078235 /nfs/dbraw/zinc/07/82/35/557078235.db2.gz HUSNGKQDWCGAFS-IBGZPJMESA-N 1 2 439.512 1.831 50 0 IDAALO NC(=O)C1([NH+]2CCCCC2)CCN(c2ncc(S(=O)(=O)c3ccccc3)c(N)n2)CC1 ZINC000033301804 557083373 /nfs/dbraw/zinc/08/33/73/557083373.db2.gz MQDFLFUUKJPAOF-UHFFFAOYSA-N 1 2 444.561 1.202 50 0 IDAALO COCCn1c(=O)c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2[nH]c1=S ZINC000023212056 557108354 /nfs/dbraw/zinc/10/83/54/557108354.db2.gz VHKKDNRJLVICHL-UHFFFAOYSA-N 1 2 425.514 1.689 50 0 IDAALO CCOC(=O)c1cnc(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nc1N ZINC000024759320 557163992 /nfs/dbraw/zinc/16/39/92/557163992.db2.gz HRWIZQHWEIFPFH-UHFFFAOYSA-N 1 2 445.545 1.476 50 0 IDAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc2c(c1)OCCO2 ZINC000025677949 557221580 /nfs/dbraw/zinc/22/15/80/557221580.db2.gz HZYWPLHSRUMZFI-UHFFFAOYSA-N 1 2 437.543 1.854 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000247817679 557232216 /nfs/dbraw/zinc/23/22/16/557232216.db2.gz CBFVFKZESBYWGA-HRLGVUPISA-N 1 2 434.290 1.322 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000247817679 557232221 /nfs/dbraw/zinc/23/22/21/557232221.db2.gz CBFVFKZESBYWGA-HRLGVUPISA-N 1 2 434.290 1.322 50 0 IDAALO C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000026844516 557249492 /nfs/dbraw/zinc/24/94/92/557249492.db2.gz LYKGACGRAZBFIW-MJGOQNOKSA-N 1 2 430.549 1.980 50 0 IDAALO C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000026844525 557249518 /nfs/dbraw/zinc/24/95/18/557249518.db2.gz LYKGACGRAZBFIW-HKUYNNGSSA-N 1 2 430.549 1.980 50 0 IDAALO C[N@H+](CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)Cc1ccccc1N1CCOCC1 ZINC000027552407 557265060 /nfs/dbraw/zinc/26/50/60/557265060.db2.gz XOTMDUIIMGZVSC-UHFFFAOYSA-N 1 2 432.471 1.988 50 0 IDAALO C[N@@H+](CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)Cc1ccccc1N1CCOCC1 ZINC000027552407 557265066 /nfs/dbraw/zinc/26/50/66/557265066.db2.gz XOTMDUIIMGZVSC-UHFFFAOYSA-N 1 2 432.471 1.988 50 0 IDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2OC)CC1 ZINC000102290333 557315825 /nfs/dbraw/zinc/31/58/25/557315825.db2.gz VSEAMJWXRRPSKH-ROUUACIJSA-N 1 2 449.573 1.697 50 0 IDAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COC[C@H]3CCCO3)CC2)cc1 ZINC000023674084 557371164 /nfs/dbraw/zinc/37/11/64/557371164.db2.gz XLVFQSOAABSZII-WOJBJXKFSA-N 1 2 426.579 1.673 50 0 IDAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)Nc3c(C)noc3C)cc2)CC1 ZINC000408520970 557413354 /nfs/dbraw/zinc/41/33/54/557413354.db2.gz DDVWAYXLGKWSCE-QGZVFWFLSA-N 1 2 436.534 1.621 50 0 IDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)CC2)c1 ZINC000103044198 557416588 /nfs/dbraw/zinc/41/65/88/557416588.db2.gz NTCKDMKOVFGFEX-PMACEKPBSA-N 1 2 441.528 1.689 50 0 IDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)CC2)c1 ZINC000103044194 557416657 /nfs/dbraw/zinc/41/66/57/557416657.db2.gz NTCKDMKOVFGFEX-BGYRXZFFSA-N 1 2 441.528 1.689 50 0 IDAALO COc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4O)CC3)C2=O)cc1OC ZINC000103292389 557433561 /nfs/dbraw/zinc/43/35/61/557433561.db2.gz VZWMUQXNWLYXMU-LJQANCHMSA-N 1 2 439.512 1.902 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[N@@H+](C)C[C@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000107154377 557534993 /nfs/dbraw/zinc/53/49/93/557534993.db2.gz FVGQIQWVILZBNR-MRXNPFEDSA-N 1 2 426.539 1.474 50 0 IDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[N@H+](C)C[C@H]2CNC(=O)OC(C)(C)C)cc1 ZINC000107154377 557534996 /nfs/dbraw/zinc/53/49/96/557534996.db2.gz FVGQIQWVILZBNR-MRXNPFEDSA-N 1 2 426.539 1.474 50 0 IDAALO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000108977645 557545086 /nfs/dbraw/zinc/54/50/86/557545086.db2.gz UWRSMHYKYWQDQM-UYAOXDASSA-N 1 2 438.553 1.991 50 0 IDAALO O=C(N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000108977645 557545090 /nfs/dbraw/zinc/54/50/90/557545090.db2.gz UWRSMHYKYWQDQM-UYAOXDASSA-N 1 2 438.553 1.991 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000227047099 557811512 /nfs/dbraw/zinc/81/15/12/557811512.db2.gz CBFVFKZESBYWGA-YGTYGHESSA-N 1 2 434.290 1.322 50 0 IDAALO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000227047099 557811514 /nfs/dbraw/zinc/81/15/14/557811514.db2.gz CBFVFKZESBYWGA-YGTYGHESSA-N 1 2 434.290 1.322 50 0 IDAALO COCCN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C1=O ZINC000229905174 557833857 /nfs/dbraw/zinc/83/38/57/557833857.db2.gz XNAGHJADFQNGEY-OFVILXPXSA-N 1 2 448.523 1.645 50 0 IDAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCCC[NH+]1CCC(C)CC1)c2=O ZINC000012415794 557835600 /nfs/dbraw/zinc/83/56/00/557835600.db2.gz UWWJTWFQXMJSRN-UHFFFAOYSA-N 1 2 432.546 1.710 50 0 IDAALO CCN(C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009125960 562967519 /nfs/dbraw/zinc/96/75/19/562967519.db2.gz HMSDKLLDNKNQDC-OAHLLOKOSA-N 1 2 431.543 1.943 50 0 IDAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC[C@@H]1CCCO1 ZINC000056945552 563142791 /nfs/dbraw/zinc/14/27/91/563142791.db2.gz SLGBFKGBWPQNEW-VQTJNVASSA-N 1 2 444.507 1.693 50 0 IDAALO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@@H+](Cc1cnn(C)c1)CC2 ZINC000299758591 568755565 /nfs/dbraw/zinc/75/55/65/568755565.db2.gz JSOLBRPQDYCTHB-UHFFFAOYSA-N 1 2 427.530 1.640 50 0 IDAALO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@H+](Cc1cnn(C)c1)CC2 ZINC000299758591 568755566 /nfs/dbraw/zinc/75/55/66/568755566.db2.gz JSOLBRPQDYCTHB-UHFFFAOYSA-N 1 2 427.530 1.640 50 0 IDAALO CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCN=C3N3CC[NH+](CC)CC3)cc2c1C ZINC000015730017 568814484 /nfs/dbraw/zinc/81/44/84/568814484.db2.gz ADQHTSWQLNGULT-UHFFFAOYSA-N 1 2 448.545 1.916 50 0 IDAALO O=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn21)NCC[NH+]1CCOCC1 ZINC000015776374 568823842 /nfs/dbraw/zinc/82/38/42/568823842.db2.gz LSSVLNQTRXHOTA-UHFFFAOYSA-N 1 2 427.484 1.257 50 0 IDAALO O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000100454140 568837017 /nfs/dbraw/zinc/83/70/17/568837017.db2.gz FZZILDYXOJRUMI-QZTJIDSGSA-N 1 2 425.485 1.401 50 0 IDAALO O=C(Cn1ccc(=O)[nH]c1=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012952169 568872133 /nfs/dbraw/zinc/87/21/33/568872133.db2.gz ZGPCPCUFNFDJOX-UHFFFAOYSA-N 1 2 440.450 1.749 50 0 IDAALO Cc1nc(-c2ccc(S(=O)(=O)NC3CC[NH+]([C@@H]4CCS(=O)(=O)C4)CC3)cc2)co1 ZINC000575617775 568881827 /nfs/dbraw/zinc/88/18/27/568881827.db2.gz WSKJSAFJZDCDMC-QGZVFWFLSA-N 1 2 439.559 1.580 50 0 IDAALO O=C(CNC(=O)c1ccc(Br)o1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000018214152 568894493 /nfs/dbraw/zinc/89/44/93/568894493.db2.gz ITOXTPMEIREMMX-UHFFFAOYSA-N 1 2 436.306 1.921 50 0 IDAALO O=C(Cc1ccccc1)N1CCC[C@@H](C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCCC2)C1 ZINC000242273617 568912583 /nfs/dbraw/zinc/91/25/83/568912583.db2.gz YEMAYIHNZSUGJE-NJDAHSKKSA-N 1 2 447.601 1.235 50 0 IDAALO Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000016638883 568927563 /nfs/dbraw/zinc/92/75/63/568927563.db2.gz DKQRYQLCAYUWLZ-KRWDZBQOSA-N 1 2 433.534 1.436 50 0 IDAALO CC[C@H](C)N(C[C@@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000169680000 568990440 /nfs/dbraw/zinc/99/04/40/568990440.db2.gz XKCUQPYRAFOFMZ-ACRUOGEOSA-N 1 2 449.592 1.330 50 0 IDAALO CC[C@H](C)N(C[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000169680000 568990443 /nfs/dbraw/zinc/99/04/43/568990443.db2.gz XKCUQPYRAFOFMZ-ACRUOGEOSA-N 1 2 449.592 1.330 50 0 IDAALO CC[C@H](C)N(C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1OC ZINC000169680000 568990445 /nfs/dbraw/zinc/99/04/45/568990445.db2.gz XKCUQPYRAFOFMZ-ACRUOGEOSA-N 1 2 449.592 1.330 50 0 IDAALO CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 ZINC000064957947 568999113 /nfs/dbraw/zinc/99/91/13/568999113.db2.gz NCXBEFXACGKBIG-QGZVFWFLSA-N 1 2 432.550 1.048 50 0 IDAALO CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N4CC[NH+](CC)CC4)c(C)cc32)no1 ZINC000065022717 569089732 /nfs/dbraw/zinc/08/97/32/569089732.db2.gz DVKHCRZHXXNBFL-UHFFFAOYSA-N 1 2 449.533 1.192 50 0 IDAALO O=C(C[NH+]1CCN(c2cnccn2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000036392087 569098208 /nfs/dbraw/zinc/09/82/08/569098208.db2.gz JIHSKDXQHTXMON-UHFFFAOYSA-N 1 2 434.466 1.966 50 0 IDAALO O=C(c1cc(-c2ccco2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000036708450 569135937 /nfs/dbraw/zinc/13/59/37/569135937.db2.gz WUURZEVMNNJTCJ-INIZCTEOSA-N 1 2 441.513 1.860 50 0 IDAALO Cc1ccc(O)c(C(=O)NCCN(CC[NH+]2CCOCC2)C(=O)c2cc(C)ccc2O)c1 ZINC000170596548 569142116 /nfs/dbraw/zinc/14/21/16/569142116.db2.gz DRLLZVZCYVWHPW-UHFFFAOYSA-N 1 2 441.528 1.919 50 0 IDAALO CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCC3)cc1 ZINC000010255098 569153951 /nfs/dbraw/zinc/15/39/51/569153951.db2.gz DREWHYQENWOVCQ-UHFFFAOYSA-N 1 2 441.557 1.549 50 0 IDAALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)N3CCc4ccccc43)c3c2CCCC3)CC1 ZINC000010255185 569153956 /nfs/dbraw/zinc/15/39/56/569153956.db2.gz YOBUUXQDNSMKTF-UHFFFAOYSA-N 1 2 439.585 1.687 50 0 IDAALO COc1ccccc1N1CC[NH+]([C@@H](CNC(=O)C(=O)NCC(C)C)c2cccnc2)CC1 ZINC000017113216 569174153 /nfs/dbraw/zinc/17/41/53/569174153.db2.gz WPZIRPCOXPSIMH-NRFANRHFSA-N 1 2 439.560 1.842 50 0 IDAALO O=C(/C=C\c1ccc(C(=O)NC2CC2)cc1)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000252467656 569184900 /nfs/dbraw/zinc/18/49/00/569184900.db2.gz YSVONJXWRUZMKI-LFXAIAOTSA-N 1 2 431.558 1.360 50 0 IDAALO COc1ccc(OCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)cc1 ZINC000013371233 569314945 /nfs/dbraw/zinc/31/49/45/569314945.db2.gz ZNRVHPLJNZSEDS-HOTGVXAUSA-N 1 2 431.557 1.365 50 0 IDAALO C[C@@H](C(=O)N1CC[NH+](CCO)CC1)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000019911597 569331915 /nfs/dbraw/zinc/33/19/15/569331915.db2.gz XMGMPJDEMIFHNC-SFHVURJKSA-N 1 2 436.512 1.007 50 0 IDAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccnn1[C@H]1CCS(=O)(=O)C1)CC2 ZINC000095427690 569366193 /nfs/dbraw/zinc/36/61/93/569366193.db2.gz NGTFZHBBEZPRSK-INIZCTEOSA-N 1 2 434.518 1.257 50 0 IDAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccnn1[C@H]1CCS(=O)(=O)C1)CC2 ZINC000095427690 569366194 /nfs/dbraw/zinc/36/61/94/569366194.db2.gz NGTFZHBBEZPRSK-INIZCTEOSA-N 1 2 434.518 1.257 50 0 IDAALO Cc1cccn2cc(COc3ccccc3C(=O)NC[C@@H]3CS(=O)(=O)CCO3)[nH+]c12 ZINC000095454251 569368359 /nfs/dbraw/zinc/36/83/59/569368359.db2.gz CVFVFSCJIAQZEP-QGZVFWFLSA-N 1 2 429.498 1.765 50 0 IDAALO CCCS(=O)(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2c(C)[nH+]c3n2CCCC3)CC1 ZINC000095456600 569368877 /nfs/dbraw/zinc/36/88/77/569368877.db2.gz FXHCCQJCLOLXHM-SFHVURJKSA-N 1 2 437.610 1.376 50 0 IDAALO CN(C)S(=O)(=O)c1ccc(OCC[NH+]2CCN(C(=O)Cc3ccncc3)CC2)cc1 ZINC000095469404 569371564 /nfs/dbraw/zinc/37/15/64/569371564.db2.gz XVXNSTYFCJXDQB-UHFFFAOYSA-N 1 2 432.546 1.098 50 0 IDAALO Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccccc2)CC1 ZINC000095472979 569372365 /nfs/dbraw/zinc/37/23/65/569372365.db2.gz NXIZSZUUCIGMSK-UHFFFAOYSA-N 1 2 442.560 1.120 50 0 IDAALO COc1ccc(-c2nn(CCCC(=O)NCC[NH+]3CCOCC3)c(=O)cc2OC)cc1 ZINC000096100911 569381805 /nfs/dbraw/zinc/38/18/05/569381805.db2.gz LABPLHLJAUWFOB-UHFFFAOYSA-N 1 2 430.505 1.156 50 0 IDAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OC)cn1CC(=O)NC1CC1)CC2 ZINC000096118081 569384494 /nfs/dbraw/zinc/38/44/94/569384494.db2.gz HANVTBMGBYJUTG-UHFFFAOYSA-N 1 2 427.501 1.711 50 0 biogenic IDAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OC)cn1CC(=O)NC1CC1)CC2 ZINC000096118081 569384495 /nfs/dbraw/zinc/38/44/95/569384495.db2.gz HANVTBMGBYJUTG-UHFFFAOYSA-N 1 2 427.501 1.711 50 0 biogenic IDAALO COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3CCN(c4cccc[nH+]4)CC3)C2=O)cc1 ZINC000096231548 569387632 /nfs/dbraw/zinc/38/76/32/569387632.db2.gz AFVYKSYSZAANJG-IBGZPJMESA-N 1 2 437.500 1.292 50 0 IDAALO O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc32)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000096344131 569396915 /nfs/dbraw/zinc/39/69/15/569396915.db2.gz LWSGDLWQHQFSBU-KRWDZBQOSA-N 1 2 447.495 1.989 50 0 IDAALO CC(C)NC(=O)C[NH+]1CCN(CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)CC1 ZINC000096865447 569402505 /nfs/dbraw/zinc/40/25/05/569402505.db2.gz RKZUPAPAGKBMBS-XMMPIXPASA-N 1 2 443.592 1.851 50 0 IDAALO COCCN1CC[C@@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000097078251 569403082 /nfs/dbraw/zinc/40/30/82/569403082.db2.gz UVIAVCXZZOENSH-QGZVFWFLSA-N 1 2 449.495 1.649 50 0 IDAALO COCCN1CC[C@@H]([N@H+]2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000097078251 569403084 /nfs/dbraw/zinc/40/30/84/569403084.db2.gz UVIAVCXZZOENSH-QGZVFWFLSA-N 1 2 449.495 1.649 50 0 IDAALO O=C(NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000056997924 569428998 /nfs/dbraw/zinc/42/89/98/569428998.db2.gz BDRGRDCSACGMSV-UHFFFAOYSA-N 1 2 444.919 1.988 50 0 IDAALO COc1ccccc1N1CC[NH+](CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000057364732 569432130 /nfs/dbraw/zinc/43/21/30/569432130.db2.gz LPTCBXZWUMOULS-UHFFFAOYSA-N 1 2 428.558 1.863 50 0 IDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000057415503 569434022 /nfs/dbraw/zinc/43/40/22/569434022.db2.gz VMGZKUZGOLEXTG-IBGZPJMESA-N 1 2 430.505 1.454 50 0 IDAALO O=C(COCc1nc2ccc(F)cc2[nH]1)N[C@@H]1C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3 ZINC000670444734 569451730 /nfs/dbraw/zinc/45/17/30/569451730.db2.gz HTIOHSHGAKCRBP-YZPALWIMSA-N 1 2 449.530 1.902 50 0 IDAALO O=C(COCc1nc2ccc(F)cc2[nH]1)N[C@@H]1C2CN3CC1(c1ccccc1)C[N@@H+](C2)CC3 ZINC000670444734 569451731 /nfs/dbraw/zinc/45/17/31/569451731.db2.gz HTIOHSHGAKCRBP-YZPALWIMSA-N 1 2 449.530 1.902 50 0 IDAALO CCOc1cc([C@@H]2NC(=O)N=C(C[NH+]3CCC4(CC3)OCCO4)C2C(=O)OC)ccc1O ZINC000067285630 569466969 /nfs/dbraw/zinc/46/69/69/569466969.db2.gz ZDWAXFREKVSDLO-IBGZPJMESA-N 1 2 447.488 1.411 50 0 IDAALO CCOc1cc([C@@H]2NC(=O)NC(C[NH+]3CCC4(CC3)OCCO4)=C2C(=O)OC)ccc1O ZINC000067285630 569466970 /nfs/dbraw/zinc/46/69/70/569466970.db2.gz ZDWAXFREKVSDLO-IBGZPJMESA-N 1 2 447.488 1.411 50 0 IDAALO CCOCCN1[NH+]=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000008704259 569470288 /nfs/dbraw/zinc/47/02/88/569470288.db2.gz LPWHCFLLVIGFHI-AWEZNQCLSA-N 1 2 428.468 1.878 50 0 IDAALO CCOCCN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C ZINC000008706162 569470525 /nfs/dbraw/zinc/47/05/25/569470525.db2.gz VHBCKGAVMNRTPR-UHFFFAOYSA-N 1 2 430.896 1.831 50 0 IDAALO C[N@H+](CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)Cc1ccc2c(c1)OCO2 ZINC000008936995 569488088 /nfs/dbraw/zinc/48/80/88/569488088.db2.gz HDUVTZFXJOXAKZ-QHCPKHFHSA-N 1 2 438.484 1.822 50 0 IDAALO C[N@@H+](CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)Cc1ccc2c(c1)OCO2 ZINC000008936995 569488089 /nfs/dbraw/zinc/48/80/89/569488089.db2.gz HDUVTZFXJOXAKZ-QHCPKHFHSA-N 1 2 438.484 1.822 50 0 IDAALO COc1ccc(OCC[NH+]2CCN(C(=O)C3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000040130619 569490300 /nfs/dbraw/zinc/49/03/00/569490300.db2.gz FDZBGHQYSSQDEA-UHFFFAOYSA-N 1 2 425.533 1.925 50 0 IDAALO Cc1oc(C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000040153950 569493666 /nfs/dbraw/zinc/49/36/66/569493666.db2.gz OVSFLNCQZRIFJF-UHFFFAOYSA-N 1 2 446.573 1.925 50 0 IDAALO CCC[N@H+](CC(=O)N(C)C)CC1=NC(=O)N[C@H](c2ccc(OC)cc2)C1C(=O)OCC ZINC000040157236 569494250 /nfs/dbraw/zinc/49/42/50/569494250.db2.gz QEKBKFMJXMVVTC-HXUWFJFHSA-N 1 2 432.521 1.667 50 0 IDAALO CCC[N@@H+](CC(=O)N(C)C)CC1=NC(=O)N[C@H](c2ccc(OC)cc2)C1C(=O)OCC ZINC000040157236 569494251 /nfs/dbraw/zinc/49/42/51/569494251.db2.gz QEKBKFMJXMVVTC-HXUWFJFHSA-N 1 2 432.521 1.667 50 0 IDAALO CCC[N@H+](CC(=O)N(C)C)CC1=C(C(=O)OCC)[C@@H](c2ccc(OC)cc2)NC(=O)N1 ZINC000040157236 569494252 /nfs/dbraw/zinc/49/42/52/569494252.db2.gz QEKBKFMJXMVVTC-HXUWFJFHSA-N 1 2 432.521 1.667 50 0 IDAALO CCC[N@@H+](CC(=O)N(C)C)CC1=C(C(=O)OCC)[C@@H](c2ccc(OC)cc2)NC(=O)N1 ZINC000040157236 569494253 /nfs/dbraw/zinc/49/42/53/569494253.db2.gz QEKBKFMJXMVVTC-HXUWFJFHSA-N 1 2 432.521 1.667 50 0 IDAALO O=C(Nc1ccc2c(ccn2CC[NH+]2CCOCC2)c1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000069949224 569525179 /nfs/dbraw/zinc/52/51/79/569525179.db2.gz VMJXNYSEDCIYCP-UHFFFAOYSA-N 1 2 434.456 1.563 50 0 IDAALO CN(C(=O)C[N@H+](C)Cc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009507244 569541965 /nfs/dbraw/zinc/54/19/65/569541965.db2.gz CLINMTLBQITBAZ-UHFFFAOYSA-N 1 2 425.464 1.401 50 0 IDAALO CN(C(=O)C[N@@H+](C)Cc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009507244 569541966 /nfs/dbraw/zinc/54/19/66/569541966.db2.gz CLINMTLBQITBAZ-UHFFFAOYSA-N 1 2 425.464 1.401 50 0 IDAALO COc1ccc(NCCN2[NH+]=C(C)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1Cl ZINC000010108789 569577910 /nfs/dbraw/zinc/57/79/10/569577910.db2.gz OSOMAXJXANILPI-UHFFFAOYSA-N 1 2 431.884 1.404 50 0 IDAALO COc1ccc(Cl)cc1NCCN1[NH+]=C(C)[C@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000010108894 569577956 /nfs/dbraw/zinc/57/79/56/569577956.db2.gz NNCBONNRTOLQKR-LBPRGKRZSA-N 1 2 445.911 1.965 50 0 IDAALO CNC(=O)c1cccc(-c2noc(C3C[NH+](CC(=O)Nc4ccc5c(c4)OCO5)C3)n2)c1 ZINC000077191182 569585937 /nfs/dbraw/zinc/58/59/37/569585937.db2.gz IDANRKHKDQLJKM-UHFFFAOYSA-N 1 2 435.440 1.863 50 0 IDAALO C[NH+](C)[C@@H](CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1)c1ccco1 ZINC000077200671 569586513 /nfs/dbraw/zinc/58/65/13/569586513.db2.gz DOICFYFDVPUMJF-KRWDZBQOSA-N 1 2 427.548 1.791 50 0 IDAALO