smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1Cc1ccc(F)cc1)C1CCCC1)OCCO3 ZINC000001373944 194107995 /nfs/dbraw/zinc/10/79/95/194107995.db2.gz RLCAPSJGPMJMDM-UHFFFAOYSA-N 1 2 490.539 3.418 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1Cc1ccc(F)cc1)C1CCCC1)OCCO3 ZINC000001373944 194107998 /nfs/dbraw/zinc/10/79/98/194107998.db2.gz RLCAPSJGPMJMDM-UHFFFAOYSA-N 1 2 490.539 3.418 40 0 JGABLO C[C@@H]1CCC[N@@H+]([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000012713592 195096284 /nfs/dbraw/zinc/09/62/84/195096284.db2.gz BWICEMGISGMMBC-MZNJEOGPSA-N 1 2 472.549 3.155 40 0 JGABLO C[C@@H]1CCC[N@H+]([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000012713592 195096286 /nfs/dbraw/zinc/09/62/86/195096286.db2.gz BWICEMGISGMMBC-MZNJEOGPSA-N 1 2 472.549 3.155 40 0 JGABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C[C@@H]1CCCO1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594622 195352131 /nfs/dbraw/zinc/35/21/31/195352131.db2.gz VDYGQYRQSATESL-XUZZJYLKSA-N 1 2 474.565 3.314 40 0 JGABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C[C@@H]1CCCO1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594622 195352134 /nfs/dbraw/zinc/35/21/34/195352134.db2.gz VDYGQYRQSATESL-XUZZJYLKSA-N 1 2 474.565 3.314 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641220 195355031 /nfs/dbraw/zinc/35/50/31/195355031.db2.gz XDFPKZPMXYZZGT-HSZRJFAPSA-N 1 2 462.554 3.323 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641220 195355034 /nfs/dbraw/zinc/35/50/34/195355034.db2.gz XDFPKZPMXYZZGT-HSZRJFAPSA-N 1 2 462.554 3.323 40 0 JGABLO O=C(C[N@@H+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000057721414 195358336 /nfs/dbraw/zinc/35/83/36/195358336.db2.gz WHEBODWWONMXKR-UHFFFAOYSA-N 1 2 455.868 3.039 40 0 JGABLO O=C(C[N@H+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000057721414 195358339 /nfs/dbraw/zinc/35/83/39/195358339.db2.gz WHEBODWWONMXKR-UHFFFAOYSA-N 1 2 455.868 3.039 40 0 JGABLO CC1CC[NH+]([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000006148980 521034055 /nfs/dbraw/zinc/03/40/55/521034055.db2.gz UJSFWEXZTGLPTR-XMMPIXPASA-N 1 2 472.549 3.155 40 0 JGABLO CN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000016187598 522439743 /nfs/dbraw/zinc/43/97/43/522439743.db2.gz AZITTZSSPHJGMT-JXMROGBWSA-N 1 2 463.603 3.318 40 0 JGABLO COc1ccc(N(CCCC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(C)(=O)=O)cc1Cl ZINC000044949258 524367099 /nfs/dbraw/zinc/36/70/99/524367099.db2.gz RLMYCGORZCFONJ-UHFFFAOYSA-N 1 2 476.986 3.397 40 0 JGABLO COc1ccccc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(=O)(=O)c1ccccc1 ZINC000022429673 524528636 /nfs/dbraw/zinc/52/86/36/524528636.db2.gz YTRVKGYPXIHKBT-UHFFFAOYSA-N 1 2 476.558 3.393 40 0 JGABLO COc1ccccc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(=O)(=O)c1ccccc1 ZINC000022429666 524529460 /nfs/dbraw/zinc/52/94/60/524529460.db2.gz YPAXDCNTUKDRGA-UHFFFAOYSA-N 1 2 476.558 3.393 40 0 JGABLO COc1ccc(S(=O)(=O)NCc2ccccc2-n2cc[nH+]c2)cc1C(=O)N1CCC(C)CC1 ZINC000020491861 525069107 /nfs/dbraw/zinc/06/91/07/525069107.db2.gz DLWBFRBSPAHKKT-UHFFFAOYSA-N 1 2 468.579 3.232 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000020456859 526650082 /nfs/dbraw/zinc/65/00/82/526650082.db2.gz IOUJPQOMKJUOJL-XMMPIXPASA-N 1 2 474.542 3.145 40 0 JGABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)cc12 ZINC000000878509 553814495 /nfs/dbraw/zinc/81/44/95/553814495.db2.gz AHLPAPYFQKUHRX-UHFFFAOYSA-N 1 2 478.662 3.396 40 0 JGABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1C ZINC000000878877 553814806 /nfs/dbraw/zinc/81/48/06/553814806.db2.gz SIJYLTQSGBBNAT-UHFFFAOYSA-N 1 2 464.635 3.354 40 0 JGABLO COc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC ZINC000000895432 553831853 /nfs/dbraw/zinc/83/18/53/553831853.db2.gz MOQNUGNPGZZDEV-UHFFFAOYSA-N 1 2 496.633 3.385 40 0 JGABLO COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000002103824 554044565 /nfs/dbraw/zinc/04/45/65/554044565.db2.gz GNGWXSYWMDWUTA-DNVKUUNQSA-N 1 2 458.555 3.290 40 0 biogenic,in-vitro JGABLO COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000002103824 554044567 /nfs/dbraw/zinc/04/45/67/554044567.db2.gz GNGWXSYWMDWUTA-DNVKUUNQSA-N 1 2 458.555 3.290 40 0 biogenic,in-vitro JGABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495478 555407618 /nfs/dbraw/zinc/40/76/18/555407618.db2.gz QZHAPWWYUMDJSK-FUDKSRODSA-N 1 2 466.586 3.134 40 0 JGABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495478 555407621 /nfs/dbraw/zinc/40/76/21/555407621.db2.gz QZHAPWWYUMDJSK-FUDKSRODSA-N 1 2 466.586 3.134 40 0 JGABLO COc1ccc2cc(C[N@H+](CCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498753 555424139 /nfs/dbraw/zinc/42/41/39/555424139.db2.gz RFGKMFVVPOJAAC-JOCHJYFZSA-N 1 2 454.575 3.220 40 0 JGABLO COc1ccc2cc(C[N@@H+](CCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498753 555424140 /nfs/dbraw/zinc/42/41/40/555424140.db2.gz RFGKMFVVPOJAAC-JOCHJYFZSA-N 1 2 454.575 3.220 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500292 555438624 /nfs/dbraw/zinc/43/86/24/555438624.db2.gz LCDSPGRPQDAAAV-OAQYLSRUSA-N 1 2 456.591 3.250 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500292 555438625 /nfs/dbraw/zinc/43/86/25/555438625.db2.gz LCDSPGRPQDAAAV-OAQYLSRUSA-N 1 2 456.591 3.250 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500531 555440995 /nfs/dbraw/zinc/44/09/95/555440995.db2.gz HQPXPKLPGSKFRK-XMMPIXPASA-N 1 2 476.581 3.153 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500531 555440998 /nfs/dbraw/zinc/44/09/98/555440998.db2.gz HQPXPKLPGSKFRK-XMMPIXPASA-N 1 2 476.581 3.153 40 0 JGABLO COc1ccccc1N1CC[NH+]([C@@H](CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 ZINC000013505161 555465785 /nfs/dbraw/zinc/46/57/85/555465785.db2.gz GJRPEFZRMHOZFN-NRFANRHFSA-N 1 2 464.570 3.368 40 0 JGABLO CC(C)C[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1 ZINC000013505157 555465869 /nfs/dbraw/zinc/46/58/69/555465869.db2.gz FFVUJQDJUBGHHQ-OAQYLSRUSA-N 1 2 452.534 3.499 40 0 JGABLO COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCCCCC3)c3nnnn3c2c1 ZINC000013513745 555484592 /nfs/dbraw/zinc/48/45/92/555484592.db2.gz JLYPFCDWXDOERR-HSZRJFAPSA-N 1 2 487.543 3.425 40 0 JGABLO Cc1cccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 ZINC000013570711 555509125 /nfs/dbraw/zinc/50/91/25/555509125.db2.gz VSQVYYBYSFKURC-UHFFFAOYSA-N 1 2 494.617 3.139 40 0 JGABLO Cc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000013570773 555509244 /nfs/dbraw/zinc/50/92/44/555509244.db2.gz KQRPKBRUIHQJBK-UHFFFAOYSA-N 1 2 480.590 3.096 40 0 JGABLO COc1ccc(-c2c(C)nn3c2nnc(C(=O)N2CC[NH+](Cc4ccccc4)CC2)c3C)cc1OC ZINC000013639256 555546138 /nfs/dbraw/zinc/54/61/38/555546138.db2.gz PTTWRWAMESBZFL-UHFFFAOYSA-N 1 2 486.576 3.383 40 0 JGABLO Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3-n3cc[nH+]c3)Oc3ccccc32)cc1 ZINC000020050765 555620078 /nfs/dbraw/zinc/62/00/78/555620078.db2.gz UTGPSVUZWBRVJW-VWLOTQADSA-N 1 2 488.569 3.453 40 0 JGABLO COc1ccc(NC(=O)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000020109269 555645209 /nfs/dbraw/zinc/64/52/09/555645209.db2.gz WLUUEIZYGYSCQL-UHFFFAOYSA-N 1 2 450.539 3.211 40 0 JGABLO COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2-n2cc[nH+]c2)S(C)(=O)=O)cc1Cl ZINC000020111043 555647577 /nfs/dbraw/zinc/64/75/77/555647577.db2.gz UBDNDEJOYNKADL-HNNXBMFYSA-N 1 2 462.959 3.005 40 0 JGABLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150734 555666963 /nfs/dbraw/zinc/66/69/63/555666963.db2.gz NAYVQKHVALSQQO-RNLGNXJRSA-N 1 2 478.545 3.318 40 0 JGABLO COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000020220771 555717475 /nfs/dbraw/zinc/71/74/75/555717475.db2.gz BFZCBZKIDMFBRT-RMKNXTFCSA-N 1 2 453.564 3.288 40 0 JGABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1C(=O)Cc1ccc(OC)cc1 ZINC000015676478 555937883 /nfs/dbraw/zinc/93/78/83/555937883.db2.gz APLUIDVNEKLAOT-NRFANRHFSA-N 1 2 453.926 3.262 40 0 biogenic,in-vitro JGABLO CCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022929845 555982735 /nfs/dbraw/zinc/98/27/35/555982735.db2.gz SAYWPTXNETVRCI-HSZRJFAPSA-N 1 2 468.627 3.072 40 0 JGABLO COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000015953423 556087207 /nfs/dbraw/zinc/08/72/07/556087207.db2.gz GNGWXSYWMDWUTA-RZPHLTDDSA-N 1 2 458.555 3.290 40 0 biogenic,in-vitro JGABLO COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000015953423 556087212 /nfs/dbraw/zinc/08/72/12/556087212.db2.gz GNGWXSYWMDWUTA-RZPHLTDDSA-N 1 2 458.555 3.290 40 0 biogenic,in-vitro JGABLO Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC[NH+]4CCOCC4)n3C)cc2)cc1 ZINC000026099459 556240938 /nfs/dbraw/zinc/24/09/38/556240938.db2.gz JPWVOMNHLIATMV-UHFFFAOYSA-N 1 2 473.624 3.016 40 0 JGABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 ZINC000026100337 556241228 /nfs/dbraw/zinc/24/12/28/556241228.db2.gz QRYRKYAPWYRBEU-UHFFFAOYSA-N 1 2 464.635 3.088 40 0 JGABLO Cc1cc(N2CCOCC2)nc(SC(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)[nH+]1 ZINC000019141790 556331602 /nfs/dbraw/zinc/33/16/02/556331602.db2.gz PHNCMSSGZKTUMA-UHFFFAOYSA-N 1 2 463.563 3.360 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3F)cc2c1 ZINC000019519933 556350787 /nfs/dbraw/zinc/35/07/87/556350787.db2.gz AQRSMLKKODMTCZ-UHFFFAOYSA-N 1 2 468.529 3.432 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000030753964 556372321 /nfs/dbraw/zinc/37/23/21/556372321.db2.gz CNHUTLJGACBUHU-VWLOTQADSA-N 1 2 488.569 3.286 40 0 JGABLO CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)N(CCCn3cc[nH+]c3)c3nc4ccccc4n32)cc1 ZINC000019819483 556387925 /nfs/dbraw/zinc/38/79/25/556387925.db2.gz PCABDYJNQCJUCJ-QFIPXVFZSA-N 1 2 471.521 3.198 40 0 JGABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2cc1Cl ZINC000019823332 556393419 /nfs/dbraw/zinc/39/34/19/556393419.db2.gz AHSGCRHBTJJVOA-UHFFFAOYSA-N 1 2 451.036 3.155 40 0 JGABLO CCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O ZINC000019823373 556393715 /nfs/dbraw/zinc/39/37/15/556393715.db2.gz VRWPVCJYSUSVKJ-UHFFFAOYSA-N 1 2 451.036 3.299 40 0 JGABLO CCOc1ccc(C[N@H+](C[C@@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593447 556447514 /nfs/dbraw/zinc/44/75/14/556447514.db2.gz HUUOIGQFSQXBIP-WOJBJXKFSA-N 1 2 453.988 3.168 40 0 JGABLO CCOc1ccc(C[N@@H+](C[C@@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593447 556447518 /nfs/dbraw/zinc/44/75/18/556447518.db2.gz HUUOIGQFSQXBIP-WOJBJXKFSA-N 1 2 453.988 3.168 40 0 JGABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000008677496 562950708 /nfs/dbraw/zinc/95/07/08/562950708.db2.gz ZDYCZYXJKQFZOO-GMAHTHKFSA-N 1 2 468.602 3.300 40 0 JGABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000008677496 562950709 /nfs/dbraw/zinc/95/07/09/562950709.db2.gz ZDYCZYXJKQFZOO-GMAHTHKFSA-N 1 2 468.602 3.300 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000033937281 569638792 /nfs/dbraw/zinc/63/87/92/569638792.db2.gz KGNFUOLCJKZIJF-GGAORHGYSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000033937281 569638793 /nfs/dbraw/zinc/63/87/93/569638793.db2.gz KGNFUOLCJKZIJF-GGAORHGYSA-N 1 2 468.602 3.036 40 0 JGABLO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000100207834 569755305 /nfs/dbraw/zinc/75/53/05/569755305.db2.gz UBAKJWQJJKFCMI-DBHNTLKXSA-N 1 2 459.399 3.276 40 0 JGABLO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000100207834 569755306 /nfs/dbraw/zinc/75/53/06/569755306.db2.gz UBAKJWQJJKFCMI-DBHNTLKXSA-N 1 2 459.399 3.276 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 ZINC000222983363 569896099 /nfs/dbraw/zinc/89/60/99/569896099.db2.gz MBTXYFWSKCVLGA-IBGZPJMESA-N 1 2 455.624 3.301 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1CC[NH+]1CCOCC1 ZINC000223126419 569900255 /nfs/dbraw/zinc/90/02/55/569900255.db2.gz GBONWWIYWWUHIN-SJORKVTESA-N 1 2 453.431 3.210 40 0 JGABLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1nccs1 ZINC000223129618 569900402 /nfs/dbraw/zinc/90/04/02/569900402.db2.gz LCIIKZCKUVQRLP-LEWJYISDSA-N 1 2 468.652 3.250 40 0 JGABLO COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223132143 569900511 /nfs/dbraw/zinc/90/05/11/569900511.db2.gz OMNRXAWMCFKLTC-DNQXCXABSA-N 1 2 463.607 3.186 40 0 JGABLO CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223134511 569900624 /nfs/dbraw/zinc/90/06/24/569900624.db2.gz WJOMSVMKKUVHJZ-XMMPIXPASA-N 1 2 472.029 3.384 40 0 JGABLO Fc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223151726 569901195 /nfs/dbraw/zinc/90/11/95/569901195.db2.gz LAJHLPAFVMOXCC-PKTZIBPZSA-N 1 2 451.571 3.316 40 0 JGABLO Fc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223151844 569901250 /nfs/dbraw/zinc/90/12/50/569901250.db2.gz LAJHLPAFVMOXCC-GOTSBHOMSA-N 1 2 451.571 3.316 40 0 JGABLO Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223152042 569901325 /nfs/dbraw/zinc/90/13/25/569901325.db2.gz YRWGGKZPYOYYHU-XZOQPEGZSA-N 1 2 451.571 3.316 40 0 JGABLO Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)nc1 ZINC000223172373 569901954 /nfs/dbraw/zinc/90/19/54/569901954.db2.gz FTFPBHPXUHHNNE-DNQXCXABSA-N 1 2 462.623 3.271 40 0 JGABLO Oc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223196270 569902950 /nfs/dbraw/zinc/90/29/50/569902950.db2.gz IIISFROZQNEGBT-RPWUZVMVSA-N 1 2 463.607 3.273 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc(C(F)(F)F)c3)c2)CC1 ZINC000223281961 569905993 /nfs/dbraw/zinc/90/59/93/569905993.db2.gz KUUKWPHQUVILOU-UHFFFAOYSA-N 1 2 475.920 3.225 40 0 JGABLO O=C(COc1ccccc1)N(Cc1ccccc1)[C@@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223368237 569909083 /nfs/dbraw/zinc/90/90/83/569909083.db2.gz BBZGKBHCSCAUOX-MUUNZHRXSA-N 1 2 487.600 3.284 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2Cl)CC1 ZINC000223629845 569918351 /nfs/dbraw/zinc/91/83/51/569918351.db2.gz HDEPGQSZQPEITI-UHFFFAOYSA-N 1 2 488.009 3.238 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCOc1ccccc1C(C)(C)C ZINC000223721980 569921113 /nfs/dbraw/zinc/92/11/13/569921113.db2.gz MTYAAHSRCQNROY-UHFFFAOYSA-N 1 2 473.639 3.037 40 0 JGABLO CCCNS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408596892 569967056 /nfs/dbraw/zinc/96/70/56/569967056.db2.gz TZJKHRVVOWYDJP-RMKNXTFCSA-N 1 2 455.624 3.165 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)C2)cc1 ZINC000408597014 569967200 /nfs/dbraw/zinc/96/72/00/569967200.db2.gz VQBXNYGBCCHDFX-LUAJHVPRSA-N 1 2 467.635 3.253 40 0 JGABLO C[C@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000408613669 569973464 /nfs/dbraw/zinc/97/34/64/569973464.db2.gz XCILFZBNAHIKGG-MBNRZODZSA-N 1 2 462.015 3.352 40 0 JGABLO CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000225803688 570022600 /nfs/dbraw/zinc/02/26/00/570022600.db2.gz VIWBWFMURCKMBF-UHFFFAOYSA-N 1 2 464.031 3.331 40 0 JGABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000229917443 570042195 /nfs/dbraw/zinc/04/21/95/570042195.db2.gz CVSIBQILJRLHST-DBYOASNMSA-N 1 2 456.539 3.249 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230139 570056385 /nfs/dbraw/zinc/05/63/85/570056385.db2.gz MFLATSYKHRFGFA-KTIHBUSBSA-N 1 2 470.547 3.071 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230189 570056391 /nfs/dbraw/zinc/05/63/91/570056391.db2.gz NAYVQKHVALSQQO-TZKYFUQOSA-N 1 2 478.545 3.318 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccnc3Nc3ccc(OC)cc3)CC[N@@H+]2C)c1 ZINC000257199770 570107561 /nfs/dbraw/zinc/10/75/61/570107561.db2.gz AATLTZUWHKSQKU-HSZRJFAPSA-N 1 2 459.550 3.322 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccnc3Nc3ccc(OC)cc3)CC[N@H+]2C)c1 ZINC000257199770 570107562 /nfs/dbraw/zinc/10/75/62/570107562.db2.gz AATLTZUWHKSQKU-HSZRJFAPSA-N 1 2 459.550 3.322 40 0 JGABLO O=C(c1cccc(Cl)c1)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000409051088 570109944 /nfs/dbraw/zinc/10/99/44/570109944.db2.gz INQZMWZIQMLCKW-UHFFFAOYSA-N 1 2 469.969 3.265 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(OC)c(OCc4ccccn4)c3)CC[N@@H+]2C)c1 ZINC000257211687 570111539 /nfs/dbraw/zinc/11/15/39/570111539.db2.gz BZYGYOQEUTYOJL-HSZRJFAPSA-N 1 2 474.561 3.158 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(OC)c(OCc4ccccn4)c3)CC[N@H+]2C)c1 ZINC000257211687 570111540 /nfs/dbraw/zinc/11/15/40/570111540.db2.gz BZYGYOQEUTYOJL-HSZRJFAPSA-N 1 2 474.561 3.158 40 0 JGABLO COc1cccc(C(=O)N2CCCC[C@H]3C[N@H+](CC(=O)Nc4ccc5c(c4)OCCO5)C[C@H]32)c1OC ZINC000257234865 570118461 /nfs/dbraw/zinc/11/84/61/570118461.db2.gz GVKGTBQYWHXOQD-GHTZIAJQSA-N 1 2 495.576 3.040 40 0 JGABLO COc1cccc(C(=O)N2CCCC[C@H]3C[N@@H+](CC(=O)Nc4ccc5c(c4)OCCO5)C[C@H]32)c1OC ZINC000257234865 570118462 /nfs/dbraw/zinc/11/84/62/570118462.db2.gz GVKGTBQYWHXOQD-GHTZIAJQSA-N 1 2 495.576 3.040 40 0 JGABLO Cc1[nH+]c2cc(NC(=O)CN3CCOC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)C3)ccc2n1C ZINC000257235139 570118632 /nfs/dbraw/zinc/11/86/32/570118632.db2.gz GWPVCVOASJLZPY-DEOSSOPVSA-N 1 2 483.956 3.201 40 0 JGABLO O=C(c1ccc(OCC[NH+]2CCOCC2)cc1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 ZINC000257244482 570121283 /nfs/dbraw/zinc/12/12/83/570121283.db2.gz ILNQEAOKAOESAJ-QHCPKHFHSA-N 1 2 479.556 3.223 40 0 JGABLO O=C(c1ccc(OCC[NH+]2CCOCC2)cc1)N1CCC[C@H]1c1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000257244482 570121284 /nfs/dbraw/zinc/12/12/84/570121284.db2.gz ILNQEAOKAOESAJ-QHCPKHFHSA-N 1 2 479.556 3.223 40 0 JGABLO Cc1n[nH]cc1C[N@@H+]1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257278027 570132013 /nfs/dbraw/zinc/13/20/13/570132013.db2.gz OALMZWXTBAZNCC-VWLOTQADSA-N 1 2 491.032 3.012 40 0 JGABLO CN([C@@H]1CCCN(C(=O)c2ccccc2Cn2cc[nH+]c2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000257283793 570133821 /nfs/dbraw/zinc/13/38/21/570133821.db2.gz OZWHSXLDBKHLIX-HSZRJFAPSA-N 1 2 466.607 3.388 40 0 JGABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1 ZINC000257331766 570148115 /nfs/dbraw/zinc/14/81/15/570148115.db2.gz XUEHDDRDMBCFGK-QFIPXVFZSA-N 1 2 464.562 3.475 40 0 JGABLO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)N2CC[NH+](C)CC2)n[nH]1 ZINC000409167183 570153662 /nfs/dbraw/zinc/15/36/62/570153662.db2.gz HNDPZUOKNJVLSF-QGZVFWFLSA-N 1 2 485.441 3.105 40 0 JGABLO COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(I)c1O ZINC000261363472 570168031 /nfs/dbraw/zinc/16/80/31/570168031.db2.gz SNKCIFMAAUPKSY-INIZCTEOSA-O 1 2 495.322 3.150 40 0 JGABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1c(OC)cc(OC)cc1OC ZINC000261363945 570168309 /nfs/dbraw/zinc/16/83/09/570168309.db2.gz IQQXEXRQGKIFCP-JOCHJYFZSA-O 1 2 469.543 3.188 40 0 JGABLO CCC(=O)Oc1ccc(OC)cc1[C@@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261364669 570168593 /nfs/dbraw/zinc/16/85/93/570168593.db2.gz MVVXYQXCOHRFJQ-HSZRJFAPSA-O 1 2 481.554 3.486 40 0 JGABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(OC)c(OC)c1OC ZINC000261365966 570169403 /nfs/dbraw/zinc/16/94/03/570169403.db2.gz WPWOUOKVRGTUOZ-QFIPXVFZSA-O 1 2 469.543 3.188 40 0 JGABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000261365965 570169453 /nfs/dbraw/zinc/16/94/53/570169453.db2.gz WPWOUOKVRGTUOZ-JOCHJYFZSA-O 1 2 469.543 3.188 40 0 JGABLO Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c1 ZINC000408582546 570207033 /nfs/dbraw/zinc/20/70/33/570207033.db2.gz WZMULRBKXGRCID-NRFANRHFSA-N 1 2 489.576 3.077 40 0 JGABLO CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408590344 570208967 /nfs/dbraw/zinc/20/89/67/570208967.db2.gz GEKHBGPNPWCUOH-RMKNXTFCSA-N 1 2 455.624 3.164 40 0 JGABLO CC1=C[C@@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+]1CCOCC1 ZINC000030880047 291494453 /nfs/dbraw/zinc/49/44/53/291494453.db2.gz VFOJTRKXCVUSLX-FIXSFTCYSA-N 1 2 459.606 3.249 40 0 biogenic,in-vitro JGABLO COc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000001373171 194106996 /nfs/dbraw/zinc/10/69/96/194106996.db2.gz HOPDWZXZZCCPMJ-UHFFFAOYSA-N 1 2 470.533 3.409 40 0 JGABLO COc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000001373171 194106999 /nfs/dbraw/zinc/10/69/99/194106999.db2.gz HOPDWZXZZCCPMJ-UHFFFAOYSA-N 1 2 470.533 3.409 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374465 194109201 /nfs/dbraw/zinc/10/92/01/194109201.db2.gz FERWITASQSLDEE-QHCPKHFHSA-N 1 2 490.564 3.240 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374465 194109204 /nfs/dbraw/zinc/10/92/04/194109204.db2.gz FERWITASQSLDEE-QHCPKHFHSA-N 1 2 490.564 3.240 40 0 JGABLO FC(F)(F)c1ccc2c(c1)nnn2C1CC[NH+](Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1 ZINC000001380642 194113054 /nfs/dbraw/zinc/11/30/54/194113054.db2.gz JADUHNPIGANTHB-UHFFFAOYSA-N 1 2 486.458 3.051 40 0 JGABLO O=C(C[NH+]1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1)Nc1ccc2c(c1)OCO2 ZINC000012644631 195073383 /nfs/dbraw/zinc/07/33/83/195073383.db2.gz UXMGRNUEHNVQRX-UHFFFAOYSA-N 1 2 454.571 3.086 40 0 JGABLO C[C@H]1CCC[N@@H+]([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000012713597 195096255 /nfs/dbraw/zinc/09/62/55/195096255.db2.gz BWICEMGISGMMBC-BXKMTCNYSA-N 1 2 472.549 3.155 40 0 JGABLO C[C@H]1CCC[N@H+]([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000012713597 195096256 /nfs/dbraw/zinc/09/62/56/195096256.db2.gz BWICEMGISGMMBC-BXKMTCNYSA-N 1 2 472.549 3.155 40 0 JGABLO O=C(c1ccccc1Cl)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000020612117 195185933 /nfs/dbraw/zinc/18/59/33/195185933.db2.gz PWITWHQWPABWIO-UHFFFAOYSA-N 1 2 469.969 3.265 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641069 195355174 /nfs/dbraw/zinc/35/51/74/195355174.db2.gz JKNGLKVIEGAITL-QHCPKHFHSA-N 1 2 480.544 3.462 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641069 195355176 /nfs/dbraw/zinc/35/51/76/195355176.db2.gz JKNGLKVIEGAITL-QHCPKHFHSA-N 1 2 480.544 3.462 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641063 195355251 /nfs/dbraw/zinc/35/52/51/195355251.db2.gz FFZBBSVQUDWNEY-QHCPKHFHSA-N 1 2 462.554 3.323 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641063 195355253 /nfs/dbraw/zinc/35/52/53/195355253.db2.gz FFZBBSVQUDWNEY-QHCPKHFHSA-N 1 2 462.554 3.323 40 0 JGABLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012497925 520947416 /nfs/dbraw/zinc/94/74/16/520947416.db2.gz MFLATSYKHRFGFA-CMCWBKRRSA-N 1 2 470.547 3.071 40 0 JGABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000012497176 521356327 /nfs/dbraw/zinc/35/63/27/521356327.db2.gz ZHZSLMADHRXPPU-NLJXWPIHSA-N 1 2 486.524 3.093 40 0 JGABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[NH+]1CCC(C)CC1 ZINC000006149220 521372425 /nfs/dbraw/zinc/37/24/25/521372425.db2.gz BJGZWETXPHRLQP-OAQYLSRUSA-N 1 2 452.559 3.252 40 0 JGABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[NH+]1CCC(C)CC1 ZINC000006149505 521373812 /nfs/dbraw/zinc/37/38/12/521373812.db2.gz BJGZWETXPHRLQP-NRFANRHFSA-N 1 2 452.559 3.252 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(OC)cc3)cc2c1 ZINC000000879382 553815606 /nfs/dbraw/zinc/81/56/06/553815606.db2.gz MCFLBNNFVBVKOQ-UHFFFAOYSA-N 1 2 496.633 3.467 40 0 JGABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3OC)cc2c1 ZINC000000879999 553816778 /nfs/dbraw/zinc/81/67/78/553816778.db2.gz LQTIXSFILJCTOO-UHFFFAOYSA-N 1 2 482.606 3.077 40 0 JGABLO COc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000000883297 553819976 /nfs/dbraw/zinc/81/99/76/553819976.db2.gz XNZLYFATRKUXOC-UHFFFAOYSA-N 1 2 466.607 3.376 40 0 JGABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C[C@H]1CCCO1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000000893263 553830418 /nfs/dbraw/zinc/83/04/18/553830418.db2.gz ZEPADLLWURPNBF-QPPBQGQZSA-N 1 2 474.565 3.314 40 0 JGABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C[C@H]1CCCO1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000000893263 553830420 /nfs/dbraw/zinc/83/04/20/553830420.db2.gz ZEPADLLWURPNBF-QPPBQGQZSA-N 1 2 474.565 3.314 40 0 JGABLO C[C@H]1CCC[N@@H+]([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000000913387 553842310 /nfs/dbraw/zinc/84/23/10/553842310.db2.gz XGVVAKXAQOSSLZ-OYHNWAKOSA-N 1 2 450.543 3.222 40 0 JGABLO C[C@H]1CCC[N@H+]([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000000913387 553842313 /nfs/dbraw/zinc/84/23/13/553842313.db2.gz XGVVAKXAQOSSLZ-OYHNWAKOSA-N 1 2 450.543 3.222 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)[NH+]2CCCCC2)cc1 ZINC000006239816 554521005 /nfs/dbraw/zinc/52/10/05/554521005.db2.gz FFESSJAQMOYTLL-HSZRJFAPSA-N 1 2 460.538 3.155 40 0 JGABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494610 555405329 /nfs/dbraw/zinc/40/53/29/555405329.db2.gz GXULZQPIMGRFNQ-HSZRJFAPSA-N 1 2 481.645 3.254 40 0 JGABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494610 555405332 /nfs/dbraw/zinc/40/53/32/555405332.db2.gz GXULZQPIMGRFNQ-HSZRJFAPSA-N 1 2 481.645 3.254 40 0 JGABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494612 555405586 /nfs/dbraw/zinc/40/55/86/555405586.db2.gz GXULZQPIMGRFNQ-QHCPKHFHSA-N 1 2 481.645 3.254 40 0 JGABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494612 555405589 /nfs/dbraw/zinc/40/55/89/555405589.db2.gz GXULZQPIMGRFNQ-QHCPKHFHSA-N 1 2 481.645 3.254 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495998 555410401 /nfs/dbraw/zinc/41/04/01/555410401.db2.gz SPYWHINCHUVBIN-DEOSSOPVSA-N 1 2 476.581 3.216 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495998 555410403 /nfs/dbraw/zinc/41/04/03/555410403.db2.gz SPYWHINCHUVBIN-DEOSSOPVSA-N 1 2 476.581 3.216 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500549 555441501 /nfs/dbraw/zinc/44/15/01/555441501.db2.gz CQPHIZHDHUOYIM-DEOSSOPVSA-N 1 2 460.582 3.453 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500549 555441502 /nfs/dbraw/zinc/44/15/02/555441502.db2.gz CQPHIZHDHUOYIM-DEOSSOPVSA-N 1 2 460.582 3.453 40 0 JGABLO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013501016 555446357 /nfs/dbraw/zinc/44/63/57/555446357.db2.gz KRAQGYZQCSPCKE-OAQYLSRUSA-N 1 2 450.543 3.190 40 0 JGABLO CCC[C@H](c1nnnn1Cc1ccco1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013501016 555446360 /nfs/dbraw/zinc/44/63/60/555446360.db2.gz KRAQGYZQCSPCKE-OAQYLSRUSA-N 1 2 450.543 3.190 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501047 555446835 /nfs/dbraw/zinc/44/68/35/555446835.db2.gz UUYLAUBBSVTDQT-VXKWHMMOSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501047 555446839 /nfs/dbraw/zinc/44/68/39/555446839.db2.gz UUYLAUBBSVTDQT-VXKWHMMOSA-N 1 2 468.602 3.036 40 0 JGABLO C[C@@H](NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 ZINC000019940471 555558453 /nfs/dbraw/zinc/55/84/53/555558453.db2.gz FYWLATZGWVWMFA-GOSISDBHSA-N 1 2 494.617 3.027 40 0 JGABLO CS(=O)(=O)N(Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)c1cccc(Cl)c1Cl ZINC000013680549 555572873 /nfs/dbraw/zinc/57/28/73/555572873.db2.gz YCCYQNKZISFJHS-UHFFFAOYSA-N 1 2 486.421 3.022 40 0 JGABLO CC[C@@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000013715914 555593236 /nfs/dbraw/zinc/59/32/36/555593236.db2.gz YJKWPVHVDGTAKE-KXOMFBTKSA-N 1 2 459.587 3.228 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000020105630 555639311 /nfs/dbraw/zinc/63/93/11/555639311.db2.gz LUGGYTKILAALEH-UHFFFAOYSA-N 1 2 458.971 3.243 40 0 JGABLO O=C1CS[C@]2(c3ccccc3N(C[NH+]3CCC4(CC3)OCCO4)C2=O)N1c1cccc(Cl)c1 ZINC000012377324 555965793 /nfs/dbraw/zinc/96/57/93/555965793.db2.gz KBGITQQNOYWMKJ-DEOSSOPVSA-N 1 2 485.993 3.416 40 0 JGABLO CC[C@@H](c1nnnn1C1CCCC1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022928457 555979544 /nfs/dbraw/zinc/97/95/44/555979544.db2.gz FRBCCIMFULOJIT-DEOSSOPVSA-N 1 2 479.629 3.224 40 0 JGABLO c1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022929089 555981126 /nfs/dbraw/zinc/98/11/26/555981126.db2.gz LSNJQFBKFOVZDV-SANMLTNESA-N 1 2 468.561 3.357 40 0 JGABLO Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022929128 555981139 /nfs/dbraw/zinc/98/11/39/555981139.db2.gz OORVGYDEFHRALR-SANMLTNESA-N 1 2 486.551 3.496 40 0 JGABLO CCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022929847 555982840 /nfs/dbraw/zinc/98/28/40/555982840.db2.gz SAYWPTXNETVRCI-QHCPKHFHSA-N 1 2 468.627 3.072 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000030753968 556372332 /nfs/dbraw/zinc/37/23/32/556372332.db2.gz CNHUTLJGACBUHU-RUZDIDTESA-N 1 2 488.569 3.286 40 0 JGABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 ZINC000019824610 556395811 /nfs/dbraw/zinc/39/58/11/556395811.db2.gz VGOWYGHBXNLEBG-UHFFFAOYSA-N 1 2 452.580 3.068 40 0 JGABLO COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000033733080 560089130 /nfs/dbraw/zinc/08/91/30/560089130.db2.gz GNGWXSYWMDWUTA-NIDLKEISSA-N 1 2 458.555 3.290 40 0 biogenic,in-vitro JGABLO COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000033733080 560089132 /nfs/dbraw/zinc/08/91/32/560089132.db2.gz GNGWXSYWMDWUTA-NIDLKEISSA-N 1 2 458.555 3.290 40 0 biogenic,in-vitro JGABLO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000033471886 569626831 /nfs/dbraw/zinc/62/68/31/569626831.db2.gz GVOOGAHMKFGUEB-VMPITWQZSA-N 1 2 467.635 3.253 40 0 JGABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000033937292 569638899 /nfs/dbraw/zinc/63/88/99/569638899.db2.gz SGAIOHAAJQPJOY-IFMALSPDSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000033937292 569638901 /nfs/dbraw/zinc/63/89/01/569638901.db2.gz SGAIOHAAJQPJOY-IFMALSPDSA-N 1 2 468.602 3.036 40 0 JGABLO CCN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000039985982 569813085 /nfs/dbraw/zinc/81/30/85/569813085.db2.gz DZYGGOYIHCECEP-RMKNXTFCSA-N 1 2 462.015 3.208 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000216406035 569878679 /nfs/dbraw/zinc/87/86/79/569878679.db2.gz NQNUIYQYRFDLRO-DEOSSOPVSA-N 1 2 474.542 3.145 40 0 JGABLO Cc1[nH+]ccn1-c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 ZINC000222944708 569895127 /nfs/dbraw/zinc/89/51/27/569895127.db2.gz FREXNOKNGBKKMO-UHFFFAOYSA-N 1 2 468.564 3.071 40 0 JGABLO O=C(Cc1ccccc1)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223065447 569898301 /nfs/dbraw/zinc/89/83/01/569898301.db2.gz ZEQXYLSBHGLCIS-NDEPHWFRSA-N 1 2 485.628 3.318 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1CC[NH+]1CCOCC1 ZINC000223126289 569900297 /nfs/dbraw/zinc/90/02/97/569900297.db2.gz GBONWWIYWWUHIN-IAGOWNOFSA-N 1 2 453.431 3.210 40 0 JGABLO Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223152099 569901302 /nfs/dbraw/zinc/90/13/02/569901302.db2.gz YRWGGKZPYOYYHU-GOTSBHOMSA-N 1 2 451.571 3.316 40 0 JGABLO COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223167188 569901805 /nfs/dbraw/zinc/90/18/05/569901805.db2.gz YQNAZHNEGHTNAJ-ZEQRLZLVSA-N 1 2 492.601 3.433 40 0 JGABLO Oc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223196379 569903070 /nfs/dbraw/zinc/90/30/70/569903070.db2.gz IIISFROZQNEGBT-ZEQRLZLVSA-N 1 2 463.607 3.273 40 0 JGABLO C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl)c1ccc2c(c1)CCC2 ZINC000223233471 569904404 /nfs/dbraw/zinc/90/44/04/569904404.db2.gz BDDFGNSQHCYWCG-MRXNPFEDSA-N 1 2 462.015 3.256 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)c2)CC1 ZINC000224159849 569934913 /nfs/dbraw/zinc/93/49/13/569934913.db2.gz LMHSGXDXOBNZSF-UHFFFAOYSA-N 1 2 477.999 3.047 40 0 JGABLO Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408593898 569965119 /nfs/dbraw/zinc/96/51/19/569965119.db2.gz OVKXZSXEXLUQRS-JXMROGBWSA-N 1 2 485.650 3.166 40 0 JGABLO Cc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000224991205 569967787 /nfs/dbraw/zinc/96/77/87/569967787.db2.gz IITHAPDZTASZKC-UHFFFAOYSA-N 1 2 466.003 3.381 40 0 JGABLO O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000408618271 569976634 /nfs/dbraw/zinc/97/66/34/569976634.db2.gz FLBOXFNKHRSIDP-UHFFFAOYSA-N 1 2 491.411 3.043 40 0 JGABLO CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1Cl ZINC000408619730 569977492 /nfs/dbraw/zinc/97/74/92/569977492.db2.gz ISCQHMRPMRETKX-VQFGERMISA-N 1 2 492.041 3.263 40 0 JGABLO O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408622385 569978768 /nfs/dbraw/zinc/97/87/68/569978768.db2.gz NLZLKPBBBYWVGQ-DHZHZOJOSA-N 1 2 497.661 3.488 40 0 JGABLO O=C(Nc1nnc(S(=O)(=O)NCCC[N@@H+]2CCc3ccccc3C2)s1)c1ccc(Cl)cc1 ZINC000225564710 570006014 /nfs/dbraw/zinc/00/60/14/570006014.db2.gz OPCHDKLTQSCAGZ-UHFFFAOYSA-N 1 2 492.026 3.171 40 0 JGABLO O=C(Nc1nnc(S(=O)(=O)NCCC[N@H+]2CCc3ccccc3C2)s1)c1ccc(Cl)cc1 ZINC000225564710 570006015 /nfs/dbraw/zinc/00/60/15/570006015.db2.gz OPCHDKLTQSCAGZ-UHFFFAOYSA-N 1 2 492.026 3.171 40 0 JGABLO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)c(C)c2)cc1C ZINC000408674770 570009524 /nfs/dbraw/zinc/00/95/24/570009524.db2.gz HMBPLTHLYIYHFC-UHFFFAOYSA-N 1 2 456.568 3.194 40 0 JGABLO O=c1sc2cc(S(=O)(=O)NCCCn3cc[nH+]c3)ccc2n1Cc1ccccc1Cl ZINC000225804494 570022586 /nfs/dbraw/zinc/02/25/86/570022586.db2.gz RAYCBVFUHQMXKZ-UHFFFAOYSA-N 1 2 462.984 3.330 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408703600 570023350 /nfs/dbraw/zinc/02/33/50/570023350.db2.gz ULQQQTFVRBOBRN-DHZHZOJOSA-N 1 2 483.634 3.341 40 0 JGABLO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(F)c(F)c1 ZINC000225842613 570024317 /nfs/dbraw/zinc/02/43/17/570024317.db2.gz CAFHYCHHCGAECC-WEVVVXLNSA-N 1 2 477.577 3.369 40 0 JGABLO C[C@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904409 570026703 /nfs/dbraw/zinc/02/67/03/570026703.db2.gz ZDUZDXWIVDTLQJ-SFHVURJKSA-N 1 2 456.616 3.124 40 0 JGABLO C[C@@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225904391 570026727 /nfs/dbraw/zinc/02/67/27/570026727.db2.gz ZDUZDXWIVDTLQJ-GOSISDBHSA-N 1 2 456.616 3.124 40 0 JGABLO C[C@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225904567 570026766 /nfs/dbraw/zinc/02/67/66/570026766.db2.gz OFRWKQVVYQZVBF-SFHVURJKSA-N 1 2 456.616 3.266 40 0 JGABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2CCc3ccccc3C2)cc(N2CCCCCC2)n1 ZINC000225904854 570026788 /nfs/dbraw/zinc/02/67/88/570026788.db2.gz NIMWTPHQHXASQQ-UHFFFAOYSA-N 1 2 495.697 3.038 40 0 JGABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000245229671 570056073 /nfs/dbraw/zinc/05/60/73/570056073.db2.gz CVSIBQILJRLHST-PWSZPPJVSA-N 1 2 456.539 3.249 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(Oc4cccnc4)cc3)CC[N@@H+]2C)c1 ZINC000257211710 570111578 /nfs/dbraw/zinc/11/15/78/570111578.db2.gz CAASPDFNWHWPGB-XMMPIXPASA-N 1 2 459.550 3.161 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(Oc4cccnc4)cc3)CC[N@H+]2C)c1 ZINC000257211710 570111579 /nfs/dbraw/zinc/11/15/79/570111579.db2.gz CAASPDFNWHWPGB-XMMPIXPASA-N 1 2 459.550 3.161 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ncc(Cc4ccccc4)s3)CC[N@@H+]2C)c1 ZINC000257212407 570111780 /nfs/dbraw/zinc/11/17/80/570111780.db2.gz CDGUBLQRPRVHDW-QFIPXVFZSA-N 1 2 463.607 3.021 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ncc(Cc4ccccc4)s3)CC[N@H+]2C)c1 ZINC000257212407 570111781 /nfs/dbraw/zinc/11/17/81/570111781.db2.gz CDGUBLQRPRVHDW-QFIPXVFZSA-N 1 2 463.607 3.021 40 0 JGABLO CC1(C)CC2(CN1S(C)(=O)=O)CC[NH+](CC(=O)Nc1nc3ccc(Cl)cc3s1)CC2 ZINC000257222915 570114887 /nfs/dbraw/zinc/11/48/87/570114887.db2.gz DVDLKPUHSYVWTR-UHFFFAOYSA-N 1 2 471.048 3.414 40 0 JGABLO CN([C@H]1CCCN(C(=O)c2ccccc2Cn2cc[nH+]c2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000257283794 570133815 /nfs/dbraw/zinc/13/38/15/570133815.db2.gz OZWHSXLDBKHLIX-QHCPKHFHSA-N 1 2 466.607 3.388 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(Cc4ccccc4F)CCOCC3)CC[N@@H+]2C)c1 ZINC000257289023 570135255 /nfs/dbraw/zinc/13/52/55/570135255.db2.gz PWRBKANKJWUBJA-QHCPKHFHSA-N 1 2 453.558 3.040 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(Cc4ccccc4F)CCOCC3)CC[N@H+]2C)c1 ZINC000257289023 570135256 /nfs/dbraw/zinc/13/52/56/570135256.db2.gz PWRBKANKJWUBJA-QHCPKHFHSA-N 1 2 453.558 3.040 40 0 JGABLO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC[NH+]3CCOCC3)CCOCC2)cc1 ZINC000257300775 570138606 /nfs/dbraw/zinc/13/86/06/570138606.db2.gz RVQCNLQNNNMINU-UHFFFAOYSA-N 1 2 456.558 3.289 40 0 JGABLO CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@H]1c1cncc(-n3cc[nH+]c3)n1)C(=O)CO2 ZINC000257330254 570147667 /nfs/dbraw/zinc/14/76/67/570147667.db2.gz XNPSXOGQNOAKDU-IBGZPJMESA-N 1 2 460.538 3.049 40 0 JGABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(I)o1 ZINC000261361783 570167340 /nfs/dbraw/zinc/16/73/40/570167340.db2.gz AVVVUEXCAQGBST-QGZVFWFLSA-O 1 2 495.322 3.360 40 0 JGABLO COc1cc([C@@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)cc(OC)c1O ZINC000261362976 570167714 /nfs/dbraw/zinc/16/77/14/570167714.db2.gz OADCRJKVYMOKLN-QGZVFWFLSA-O 1 2 478.348 3.316 40 0 JGABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000261363970 570168200 /nfs/dbraw/zinc/16/82/00/570168200.db2.gz IUIOLNOOGBDAHF-JOCHJYFZSA-O 1 2 469.543 3.188 40 0 JGABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C(=O)OC)cc1 ZINC000261364369 570168532 /nfs/dbraw/zinc/16/85/32/570168532.db2.gz LCMGIAVJHJMUHD-OAQYLSRUSA-O 1 2 451.528 3.339 40 0 JGABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C(=O)OC)cc1 ZINC000261364364 570168613 /nfs/dbraw/zinc/16/86/13/570168613.db2.gz LCMGIAVJHJMUHD-NRFANRHFSA-O 1 2 451.528 3.339 40 0 JGABLO CCOc1cc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCC)n[n+]32)ccc1OC(C)=O ZINC000261365221 570168916 /nfs/dbraw/zinc/16/89/16/570168916.db2.gz QUTXPRWAFDHRTF-QHCPKHFHSA-O 1 2 481.554 3.486 40 0 JGABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(OC)c1OC(C)=O ZINC000261365385 570169032 /nfs/dbraw/zinc/16/90/32/570169032.db2.gz RUEMBWOSDHGWIL-HSZRJFAPSA-O 1 2 481.554 3.486 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC(C)=O)c(OC(C)=O)c1 ZINC000261365862 570169271 /nfs/dbraw/zinc/16/92/71/570169271.db2.gz VXDWRJTWPUAFGT-QHCPKHFHSA-O 1 2 495.537 3.013 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(I)o1 ZINC000261366359 570169541 /nfs/dbraw/zinc/16/95/41/570169541.db2.gz ZCWJPTVOULKWFZ-QGZVFWFLSA-O 1 2 495.322 3.360 40 0 JGABLO C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408593430 570209769 /nfs/dbraw/zinc/20/97/69/570209769.db2.gz NPPWOWIVSSQPDP-CLNPQZTCSA-N 1 2 463.603 3.364 40 0 JGABLO C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408593432 570209787 /nfs/dbraw/zinc/20/97/87/570209787.db2.gz NPPWOWIVSSQPDP-TYOLEZHBSA-N 1 2 463.603 3.364 40 0 JGABLO Cc1cc(OCC[NH+]2CCOCC2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)NCc1cccnc1)C2 ZINC000015709123 291502958 /nfs/dbraw/zinc/50/29/58/291502958.db2.gz GGPRIDGAEHCNKR-NZQKXSOJSA-N 1 2 451.611 3.467 40 0 biogenic,in-vitro JGABLO CCOC(=O)C1CC[NH+]([C@H](c2nnnn2C(C)(C)CC)c2cc3cccc(C)c3[nH]c2=O)CC1 ZINC000057589716 195351623 /nfs/dbraw/zinc/35/16/23/195351623.db2.gz WWZGGVFZDBDOSG-NRFANRHFSA-N 1 2 466.586 3.333 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641080 195355105 /nfs/dbraw/zinc/35/51/05/195355105.db2.gz MIDFMLRYASZRHZ-XMMPIXPASA-N 1 2 492.580 3.332 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641080 195355107 /nfs/dbraw/zinc/35/51/07/195355107.db2.gz MIDFMLRYASZRHZ-XMMPIXPASA-N 1 2 492.580 3.332 40 0 JGABLO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641338 195355468 /nfs/dbraw/zinc/35/54/68/195355468.db2.gz ZLOFQOKBHIXPKA-OAQYLSRUSA-N 1 2 482.585 3.127 40 0 JGABLO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641338 195355471 /nfs/dbraw/zinc/35/54/71/195355471.db2.gz ZLOFQOKBHIXPKA-OAQYLSRUSA-N 1 2 482.585 3.127 40 0 JGABLO CCOc1ccc(NC(=O)NCC[NH+]2CCN(C(=O)Nc3ccc(OCC)cc3)CC2)cc1 ZINC000004722861 521094356 /nfs/dbraw/zinc/09/43/56/521094356.db2.gz ZBCSTIWTVQLBFI-UHFFFAOYSA-N 1 2 455.559 3.455 40 0 JGABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)[NH+]3CCCC3)cc2c1 ZINC000006196871 521284256 /nfs/dbraw/zinc/28/42/56/521284256.db2.gz VXLUADOPKSSEBB-QHCPKHFHSA-N 1 2 460.538 3.155 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495561 522979953 /nfs/dbraw/zinc/97/99/53/522979953.db2.gz VQUSPYSDSVKHGT-GHTZIAJQSA-N 1 2 492.536 3.017 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495561 522979962 /nfs/dbraw/zinc/97/99/62/522979962.db2.gz VQUSPYSDSVKHGT-GHTZIAJQSA-N 1 2 492.536 3.017 40 0 JGABLO CC[C@H](c1nnnn1C(C)(C)CC)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022797248 522982124 /nfs/dbraw/zinc/98/21/24/522982124.db2.gz KOQUJXWWSOTAJA-HSZRJFAPSA-N 1 2 481.645 3.254 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccncc4)nc4ccccc43)cc2)CC1 ZINC000016740463 523914215 /nfs/dbraw/zinc/91/42/15/523914215.db2.gz WTHRXSUACIVXSE-UHFFFAOYSA-N 1 2 487.585 3.485 40 0 JGABLO COc1ccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000022428661 524361557 /nfs/dbraw/zinc/36/15/57/524361557.db2.gz PNVNXRGWJFHFLJ-UHFFFAOYSA-N 1 2 476.558 3.393 40 0 JGABLO COc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000019822706 524631415 /nfs/dbraw/zinc/63/14/15/524631415.db2.gz KYWKCDJEEFNMIG-UHFFFAOYSA-N 1 2 466.607 3.376 40 0 JGABLO COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CC[NH+](C)CC4)cc3c2)cc1C ZINC000020448063 525006444 /nfs/dbraw/zinc/00/64/44/525006444.db2.gz OWJFDMWRMPWROL-UHFFFAOYSA-N 1 2 473.620 3.431 40 0 JGABLO O=C(c1ccc2c(=O)[nH]c3c(-c4ccccc4)nnn3c2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021867068 526720502 /nfs/dbraw/zinc/72/05/02/526720502.db2.gz WCJWMGAUEVJDAI-UHFFFAOYSA-N 1 2 451.490 3.008 40 0 JGABLO O=C(c1ccc2c(=O)[nH]c3c(-c4ccc(F)cc4)nnn3c2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021867545 526721258 /nfs/dbraw/zinc/72/12/58/526721258.db2.gz IHLBKYKJJJMXSO-UHFFFAOYSA-N 1 2 469.480 3.147 40 0 JGABLO Cc1cc(C)c2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 ZINC000000874737 553811649 /nfs/dbraw/zinc/81/16/49/553811649.db2.gz PKFSEDCIYYYLBG-UHFFFAOYSA-N 1 2 464.635 3.354 40 0 JGABLO COc1cc2cc([C@H](c3nnnn3C3CCCC3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC ZINC000000912213 553842021 /nfs/dbraw/zinc/84/20/21/553842021.db2.gz WUQILMWXGHLPNV-OYHNWAKOSA-N 1 2 452.559 3.468 40 0 JGABLO COc1cc2cc([C@H](c3nnnn3C3CCCC3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC ZINC000000912213 553842024 /nfs/dbraw/zinc/84/20/24/553842024.db2.gz WUQILMWXGHLPNV-OYHNWAKOSA-N 1 2 452.559 3.468 40 0 JGABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1Cl ZINC000000931590 553870023 /nfs/dbraw/zinc/87/00/23/553870023.db2.gz ZSRMVBSSQMQCLY-UHFFFAOYSA-N 1 2 475.014 3.292 40 0 JGABLO COc1cc([C@@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)cc(Br)c1OCc1ccc(C)cc1 ZINC000000960115 553886698 /nfs/dbraw/zinc/88/66/98/553886698.db2.gz GNXDHCJDQKAHQX-LJQANCHMSA-N 1 2 484.354 3.364 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000013496026 555410424 /nfs/dbraw/zinc/41/04/24/555410424.db2.gz ZKYLTPJCSUBEHG-XMMPIXPASA-N 1 2 476.581 3.297 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000013496026 555410425 /nfs/dbraw/zinc/41/04/25/555410425.db2.gz ZKYLTPJCSUBEHG-XMMPIXPASA-N 1 2 476.581 3.297 40 0 JGABLO Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)[NH+]3CCCCC3)c(=O)[nH]c12 ZINC000013496077 555410858 /nfs/dbraw/zinc/41/08/58/555410858.db2.gz JQLBRHUJMSLHLA-QHCPKHFHSA-N 1 2 458.522 3.175 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCO)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 ZINC000013500533 555441135 /nfs/dbraw/zinc/44/11/35/555441135.db2.gz WECJMKMCLDDAAL-XMMPIXPASA-N 1 2 494.571 3.292 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCO)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 ZINC000013500533 555441137 /nfs/dbraw/zinc/44/11/37/555441137.db2.gz WECJMKMCLDDAAL-XMMPIXPASA-N 1 2 494.571 3.292 40 0 JGABLO Cc1cccc2cc(C[N@@H+](CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 ZINC000013500540 555441400 /nfs/dbraw/zinc/44/14/00/555441400.db2.gz YKZFQJANINELRL-XMMPIXPASA-N 1 2 460.582 3.453 40 0 JGABLO Cc1cccc2cc(C[N@H+](CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 ZINC000013500540 555441402 /nfs/dbraw/zinc/44/14/02/555441402.db2.gz YKZFQJANINELRL-XMMPIXPASA-N 1 2 460.582 3.453 40 0 JGABLO Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013677402 555568383 /nfs/dbraw/zinc/56/83/83/555568383.db2.gz YIGMRRHIQKAJDG-UHFFFAOYSA-N 1 2 493.585 3.483 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 ZINC000020105276 555638372 /nfs/dbraw/zinc/63/83/72/555638372.db2.gz QXGCCUIUEZLRAN-UHFFFAOYSA-N 1 2 472.998 3.384 40 0 JGABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(Cl)cc1Cl ZINC000020112250 555649660 /nfs/dbraw/zinc/64/96/60/555649660.db2.gz ZNZLHHJWJYDDRC-UHFFFAOYSA-N 1 2 453.351 3.262 40 0 JGABLO Cc1ccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000020142103 555663550 /nfs/dbraw/zinc/66/35/50/555663550.db2.gz MNEOFSKUWNDRIU-RUZDIDTESA-N 1 2 494.665 3.371 40 0 JGABLO CS(=O)(=O)c1ccc(CN2Cc3[nH+]c[nH]c3C[C@H]2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 ZINC000015676379 555937291 /nfs/dbraw/zinc/93/72/91/555937291.db2.gz YHYLIZNLZPPVKV-NRFANRHFSA-N 1 2 492.523 3.075 40 0 biogenic,in-vitro JGABLO CS(=O)(=O)c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 ZINC000015676379 555937294 /nfs/dbraw/zinc/93/72/94/555937294.db2.gz YHYLIZNLZPPVKV-NRFANRHFSA-N 1 2 492.523 3.075 40 0 biogenic,in-vitro JGABLO CCOC(=O)c1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccncc3)no2)cc1 ZINC000015707194 555952889 /nfs/dbraw/zinc/95/28/89/555952889.db2.gz JPUBQGHGEAGVQB-IBGZPJMESA-N 1 2 459.466 3.363 40 0 biogenic,in-vitro JGABLO CCOC(=O)c1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccncc3)no2)cc1 ZINC000015707194 555952892 /nfs/dbraw/zinc/95/28/92/555952892.db2.gz JPUBQGHGEAGVQB-IBGZPJMESA-N 1 2 459.466 3.363 40 0 biogenic,in-vitro JGABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2Cl)c1C ZINC000022822163 555955414 /nfs/dbraw/zinc/95/54/14/555955414.db2.gz RXHSFSNFVMJBJJ-UHFFFAOYSA-N 1 2 479.046 3.125 40 0 JGABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2Cl)c1C ZINC000022822163 555955415 /nfs/dbraw/zinc/95/54/15/555955415.db2.gz RXHSFSNFVMJBJJ-UHFFFAOYSA-N 1 2 479.046 3.125 40 0 JGABLO CCC(C)(C)n1nnnc1[C@H](c1cc(OC)ccc1OC)N1CC[NH+](Cc2ccncc2)CC1 ZINC000022928824 555980592 /nfs/dbraw/zinc/98/05/92/555980592.db2.gz HABGHMXNJARBIA-QHCPKHFHSA-N 1 2 465.602 3.138 40 0 JGABLO COc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022929177 555981218 /nfs/dbraw/zinc/98/12/18/555981218.db2.gz GIGXMWMBNCUOJM-MHZLTWQESA-N 1 2 498.587 3.366 40 0 JGABLO COC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000019237000 556337370 /nfs/dbraw/zinc/33/73/70/556337370.db2.gz AORBUQKCWPVNQK-QILISPFLSA-N 1 2 480.586 3.313 40 0 JGABLO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000019236998 556337432 /nfs/dbraw/zinc/33/74/32/556337432.db2.gz GRSNZIXTAIBHDL-ZTVFFDQVSA-N 1 2 498.535 3.328 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000019519931 556350691 /nfs/dbraw/zinc/35/06/91/556350691.db2.gz CLTDAMZPDLSBJV-UHFFFAOYSA-N 1 2 468.529 3.432 40 0 JGABLO CCCS(=O)(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@H]1C(C)C ZINC000030881627 556386379 /nfs/dbraw/zinc/38/63/79/556386379.db2.gz UWQSRTDURURJND-VABKMULXSA-N 1 2 476.687 3.304 40 0 biogenic,in-vitro JGABLO CC1=C[C@@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000030881683 556386667 /nfs/dbraw/zinc/38/66/67/556386667.db2.gz LSODNPJQMMLZML-VABKMULXSA-N 1 2 476.625 3.195 40 0 biogenic,in-vitro JGABLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c12 ZINC000019822714 556392563 /nfs/dbraw/zinc/39/25/63/556392563.db2.gz RGXJOWHLVAFTGP-UHFFFAOYSA-N 1 2 450.608 3.045 40 0 JGABLO CS(=O)(=O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-n4cc[nH+]c4)nc3)no2)cc1 ZINC000035425812 560080638 /nfs/dbraw/zinc/08/06/38/560080638.db2.gz YOWUIQUERGMTGL-IBGZPJMESA-N 1 2 450.524 3.058 40 0 biogenic,in-vitro JGABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000008677498 562950682 /nfs/dbraw/zinc/95/06/82/562950682.db2.gz ZDYCZYXJKQFZOO-JTHBVZDNSA-N 1 2 468.602 3.300 40 0 JGABLO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000008677498 562950684 /nfs/dbraw/zinc/95/06/84/562950684.db2.gz ZDYCZYXJKQFZOO-JTHBVZDNSA-N 1 2 468.602 3.300 40 0 JGABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000033937136 569638324 /nfs/dbraw/zinc/63/83/24/569638324.db2.gz QZHAPWWYUMDJSK-QZNHQXDQSA-N 1 2 466.586 3.134 40 0 JGABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000033937136 569638326 /nfs/dbraw/zinc/63/83/26/569638326.db2.gz QZHAPWWYUMDJSK-QZNHQXDQSA-N 1 2 466.586 3.134 40 0 JGABLO COc1ccc(OC)c(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)c1 ZINC000095346193 569722468 /nfs/dbraw/zinc/72/24/68/569722468.db2.gz ULJJPJQUJPEHNW-RCOXNQKVSA-N 1 2 454.910 3.192 40 0 JGABLO COc1ccc(OC)c(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)c1 ZINC000095346193 569722469 /nfs/dbraw/zinc/72/24/69/569722469.db2.gz ULJJPJQUJPEHNW-RCOXNQKVSA-N 1 2 454.910 3.192 40 0 JGABLO CN1C(=O)N(C)C(=O)C2(Cc3cc4cc5c(cc4[nH+]c3N3[C@H]4C[C@](C)(CC(C)(C)C4)[C@H]32)OCO5)C1=O ZINC000036369731 569773250 /nfs/dbraw/zinc/77/32/50/569773250.db2.gz SGCBAMJSWCCIHN-BSBLBABLSA-N 1 2 490.560 3.330 40 0 JGABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl ZINC000222805037 569891587 /nfs/dbraw/zinc/89/15/87/569891587.db2.gz WQFXICZIQJBWLQ-SFHVURJKSA-N 1 2 494.419 3.238 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1CC[NH+]1CCOCC1 ZINC000223126147 569900299 /nfs/dbraw/zinc/90/02/99/569900299.db2.gz KLLCCUONYHZABW-SJORKVTESA-N 1 2 453.431 3.210 40 0 JGABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 ZINC000223151016 569901182 /nfs/dbraw/zinc/90/11/82/569901182.db2.gz QJIJBTXTLZLFAE-LOSJGSFVSA-N 1 2 476.650 3.243 40 0 JGABLO Fc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223151532 569901212 /nfs/dbraw/zinc/90/12/12/569901212.db2.gz ZJUBVSJPZKIXTH-XZOQPEGZSA-N 1 2 451.571 3.316 40 0 JGABLO Fc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223151666 569901216 /nfs/dbraw/zinc/90/12/16/569901216.db2.gz LAJHLPAFVMOXCC-DHIUTWEWSA-N 1 2 451.571 3.316 40 0 JGABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 ZINC000223151082 569901243 /nfs/dbraw/zinc/90/12/43/569901243.db2.gz QJIJBTXTLZLFAE-DQEYMECFSA-N 1 2 476.650 3.243 40 0 JGABLO Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223151928 569901272 /nfs/dbraw/zinc/90/12/72/569901272.db2.gz YRWGGKZPYOYYHU-DHIUTWEWSA-N 1 2 451.571 3.316 40 0 JGABLO C[C@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl)c1ccc2c(c1)CCC2 ZINC000223233527 569904402 /nfs/dbraw/zinc/90/44/02/569904402.db2.gz BDDFGNSQHCYWCG-INIZCTEOSA-N 1 2 462.015 3.256 40 0 JGABLO O=C(COc1ccccc1)N(Cc1ccccc1)[C@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223368290 569909073 /nfs/dbraw/zinc/90/90/73/569909073.db2.gz BBZGKBHCSCAUOX-NDEPHWFRSA-N 1 2 487.600 3.284 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc(C(C)(C)C)cc3)c2)CC1 ZINC000223650950 569918887 /nfs/dbraw/zinc/91/88/87/569918887.db2.gz UWEUABIVDWLNAS-UHFFFAOYSA-N 1 2 494.057 3.382 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2Cl)CC1 ZINC000223721896 569921118 /nfs/dbraw/zinc/92/11/18/569921118.db2.gz BUOKQSPWKAONES-UHFFFAOYSA-N 1 2 494.057 3.382 40 0 JGABLO CCc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000224128429 569934048 /nfs/dbraw/zinc/93/40/48/569934048.db2.gz HCPXJOOGDIPYAY-MRXNPFEDSA-N 1 2 450.004 3.330 40 0 JGABLO CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl)c1ccc(OC)c(C)c1 ZINC000224276443 569938953 /nfs/dbraw/zinc/93/89/53/569938953.db2.gz CNTLCLAXKALISH-NRFANRHFSA-N 1 2 480.030 3.474 40 0 JGABLO Cc1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000224514671 569946931 /nfs/dbraw/zinc/94/69/31/569946931.db2.gz DKNOXHDBBHWJLV-IBGZPJMESA-N 1 2 471.623 3.216 40 0 JGABLO CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(Cl)c1 ZINC000408594937 569965887 /nfs/dbraw/zinc/96/58/87/569965887.db2.gz RHJZPLXPZZYJEC-RMKNXTFCSA-N 1 2 492.041 3.263 40 0 JGABLO CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408596984 569967101 /nfs/dbraw/zinc/96/71/01/569967101.db2.gz VMGHCWAJLGWZAQ-JXMROGBWSA-N 1 2 471.623 3.001 40 0 JGABLO CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000408602712 569969701 /nfs/dbraw/zinc/96/97/01/569969701.db2.gz IVBKPMLDIAXWGU-NRFANRHFSA-N 1 2 493.629 3.296 40 0 JGABLO CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)CC1 ZINC000408616828 569975863 /nfs/dbraw/zinc/97/58/63/569975863.db2.gz BFWQIPQCIBVLST-VMPITWQZSA-N 1 2 497.661 3.344 40 0 JGABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000408618203 569976667 /nfs/dbraw/zinc/97/66/67/569976667.db2.gz DLZCLSNHQXHLPB-UHFFFAOYSA-N 1 2 476.986 3.255 40 0 JGABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1cccc(C(F)(F)F)c1 ZINC000408623577 569979389 /nfs/dbraw/zinc/97/93/89/569979389.db2.gz YDHMFSJLEVFNOX-RMKNXTFCSA-N 1 2 481.540 3.329 40 0 JGABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1 ZINC000225905006 570026816 /nfs/dbraw/zinc/02/68/16/570026816.db2.gz ZXSQSSGYVWECAB-UHFFFAOYSA-N 1 2 456.616 3.268 40 0 JGABLO C[C@@H]1CCC[N@@H+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000229870413 570041588 /nfs/dbraw/zinc/04/15/88/570041588.db2.gz BMAARXAEVBPOJS-VOIUYBSRSA-N 1 2 490.539 3.295 40 0 JGABLO C[C@@H]1CCC[N@H+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000229870413 570041589 /nfs/dbraw/zinc/04/15/89/570041589.db2.gz BMAARXAEVBPOJS-VOIUYBSRSA-N 1 2 490.539 3.295 40 0 JGABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000245229672 570056195 /nfs/dbraw/zinc/05/61/95/570056195.db2.gz CVSIBQILJRLHST-ZBNTXBBCSA-N 1 2 456.539 3.249 40 0 JGABLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000245229826 570056210 /nfs/dbraw/zinc/05/62/10/570056210.db2.gz GRSNZIXTAIBHDL-MNGFJMBLSA-N 1 2 498.535 3.328 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500422 570101778 /nfs/dbraw/zinc/10/17/78/570101778.db2.gz MGYGIMCXOZDXPN-HYBUGGRVSA-N 1 2 496.612 3.485 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500422 570101779 /nfs/dbraw/zinc/10/17/79/570101779.db2.gz MGYGIMCXOZDXPN-HYBUGGRVSA-N 1 2 496.612 3.485 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OC)c(OCc4ccccn4)c3)CC[N@@H+]2C)c1 ZINC000257211688 570111571 /nfs/dbraw/zinc/11/15/71/570111571.db2.gz BZYGYOQEUTYOJL-QHCPKHFHSA-N 1 2 474.561 3.158 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OC)c(OCc4ccccn4)c3)CC[N@H+]2C)c1 ZINC000257211688 570111572 /nfs/dbraw/zinc/11/15/72/570111572.db2.gz BZYGYOQEUTYOJL-QHCPKHFHSA-N 1 2 474.561 3.158 40 0 JGABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCC[C@]2(CN(Cc3ccccc3)C(=O)CO2)CC1 ZINC000257223900 570115262 /nfs/dbraw/zinc/11/52/62/570115262.db2.gz DZKICIKZLHVFAN-HHHXNRCGSA-N 1 2 458.562 3.355 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4cccnc4)c3)CC[N@@H+]2C)c1 ZINC000257237617 570119510 /nfs/dbraw/zinc/11/95/10/570119510.db2.gz HHIDEXZZYOPWRC-VWLOTQADSA-N 1 2 457.578 3.491 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4cccnc4)c3)CC[N@H+]2C)c1 ZINC000257237617 570119511 /nfs/dbraw/zinc/11/95/11/570119511.db2.gz HHIDEXZZYOPWRC-VWLOTQADSA-N 1 2 457.578 3.491 40 0 JGABLO CC(=O)N1CCC(Cc2ccccc2F)(C(=O)N2CCC(C)(c3cc(N)nc(C)[nH+]3)CC2)CC1 ZINC000257238438 570119651 /nfs/dbraw/zinc/11/96/51/570119651.db2.gz HKZLUPLIWDSEAS-UHFFFAOYSA-N 1 2 467.589 3.258 40 0 JGABLO CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@@](C)(c3cc(N)nc(C)[nH+]3)C2)CC1 ZINC000257238400 570119660 /nfs/dbraw/zinc/11/96/60/570119660.db2.gz HKVBTJMQAJWTLD-RUZDIDTESA-N 1 2 467.589 3.258 40 0 JGABLO CC(C)n1nccc1NC(=O)C[N@@H+]1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 ZINC000257246126 570121901 /nfs/dbraw/zinc/12/19/01/570121901.db2.gz ISPFEZZACPLNEA-OAQYLSRUSA-N 1 2 490.612 3.252 40 0 JGABLO CC(C)n1nccc1NC(=O)C[N@H+]1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 ZINC000257246126 570121902 /nfs/dbraw/zinc/12/19/02/570121902.db2.gz ISPFEZZACPLNEA-OAQYLSRUSA-N 1 2 490.612 3.252 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C3(Cc4ccccc4F)CCOCC3)CC[N@@H+]2C)c1 ZINC000257289022 570135235 /nfs/dbraw/zinc/13/52/35/570135235.db2.gz PWRBKANKJWUBJA-HSZRJFAPSA-N 1 2 453.558 3.040 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)C3(Cc4ccccc4F)CCOCC3)CC[N@H+]2C)c1 ZINC000257289022 570135236 /nfs/dbraw/zinc/13/52/36/570135236.db2.gz PWRBKANKJWUBJA-HSZRJFAPSA-N 1 2 453.558 3.040 40 0 JGABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC[C@@]2(CN(CCc3ccccc3)C(=O)CO2)CC1 ZINC000257297176 570137630 /nfs/dbraw/zinc/13/76/30/570137630.db2.gz RGFIPSRIDHLCMQ-NDEPHWFRSA-N 1 2 472.589 3.398 40 0 JGABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1C[C@@H](c2ccc(F)c(F)c2)[C@]2(C1)CCCC(=O)N2 ZINC000257301966 570139016 /nfs/dbraw/zinc/13/90/16/570139016.db2.gz SAUFERYRPOBZDB-HFZDXXHNSA-N 1 2 469.532 3.076 40 0 JGABLO O=C([C@@H]1COCC[N@@H+]1C1CCOCC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257314340 570142848 /nfs/dbraw/zinc/14/28/48/570142848.db2.gz UWNPEUFEQNWNIG-VXKWHMMOSA-N 1 2 456.974 3.340 40 0 JGABLO O=C([C@@H]1COCC[N@H+]1C1CCOCC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257314340 570142849 /nfs/dbraw/zinc/14/28/49/570142849.db2.gz UWNPEUFEQNWNIG-VXKWHMMOSA-N 1 2 456.974 3.340 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(C)c1OC(C)=O ZINC000261362459 570167529 /nfs/dbraw/zinc/16/75/29/570167529.db2.gz DCIWXARZWOHLCJ-QFIPXVFZSA-O 1 2 451.528 3.396 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC(C)=O)c(OC)c1 ZINC000261364040 570168397 /nfs/dbraw/zinc/16/83/97/570168397.db2.gz ZIWXMKPOVDZBSP-QFIPXVFZSA-O 1 2 467.527 3.096 40 0 JGABLO CC(C)CCN1CC2(CC[NH+](Cc3nccs3)CC2)COc2ncccc2S1(=O)=O ZINC000306142654 570178696 /nfs/dbraw/zinc/17/86/96/570178696.db2.gz XFPVOBOATVWPMK-UHFFFAOYSA-N 1 2 450.630 3.250 40 0 JGABLO OCCCNc1nc(Nc2ccc(I)cc2F)cc(-c2ccccc2)[nH+]1 ZINC000329063404 570183462 /nfs/dbraw/zinc/18/34/62/570183462.db2.gz XDXRCLYTFFJRFL-UHFFFAOYSA-N 1 2 464.282 3.269 40 0 JGABLO Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408581820 570206831 /nfs/dbraw/zinc/20/68/31/570206831.db2.gz UOCKJBXSOOSBHW-OAQYLSRUSA-N 1 2 489.576 3.077 40 0 JGABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)cc1C ZINC000408583485 570207267 /nfs/dbraw/zinc/20/72/67/570207267.db2.gz ZYJCCJOEIVAUBL-OAQYLSRUSA-N 1 2 489.576 3.077 40 0 JGABLO CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)C2)cc1 ZINC000408591049 570209105 /nfs/dbraw/zinc/20/91/05/570209105.db2.gz IPDKDZDOXJVKSC-VXFXUCHBSA-N 1 2 497.661 3.344 40 0 JGABLO C[C@H]1CCC[N@@H+]([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000012713228 195095938 /nfs/dbraw/zinc/09/59/38/195095938.db2.gz BLIIILDESPQZPF-QMHKHESXSA-N 1 2 458.522 3.113 40 0 JGABLO C[C@H]1CCC[N@H+]([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000012713228 195095939 /nfs/dbraw/zinc/09/59/39/195095939.db2.gz BLIIILDESPQZPF-QMHKHESXSA-N 1 2 458.522 3.113 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@@H](c2nnnn2C(C)(C)C)c2cc3cc(C)cc(C)c3[nH]c2=O)CC1 ZINC000057608446 195353425 /nfs/dbraw/zinc/35/34/25/195353425.db2.gz TUCGRPHCOMOMLW-OAQYLSRUSA-N 1 2 466.586 3.251 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc(OC)ccc2OC)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000057671115 195357228 /nfs/dbraw/zinc/35/72/28/195357228.db2.gz RYYTURLJZPIIQI-QFIPXVFZSA-N 1 2 466.542 3.084 40 0 JGABLO Cn1cc(C[NH+](Cc2cnn(C)c2)C[C@H]2Cn3c(-c4cccc(Cl)c4)cnc3CO2)cn1 ZINC000096269293 130004106 /nfs/dbraw/zinc/00/41/06/130004106.db2.gz KEUWJCPEENSDGO-NRFANRHFSA-N 1 2 451.962 3.272 40 0 biogenic,in-vitro JGABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)[NH+]1CCC(C)CC1 ZINC000006149090 521373827 /nfs/dbraw/zinc/37/38/27/521373827.db2.gz ROBNABRGEVXCGT-OAQYLSRUSA-N 1 2 454.575 3.498 40 0 JGABLO CNc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2 ZINC000020503121 522685044 /nfs/dbraw/zinc/68/50/44/522685044.db2.gz YDHMTAXWRPUWLK-KRWDZBQOSA-N 1 2 461.522 3.075 40 0 JGABLO CN(CCc1ccccn1)[C@H]1[C@@H](C[NH+](Cc2ccc(F)cc2)Cc2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020464719 522964999 /nfs/dbraw/zinc/96/49/99/522964999.db2.gz ARDFLTNFCDYTIN-WXIAYYLYSA-N 1 2 497.586 3.026 40 0 biogenic,in-vitro JGABLO COc1cc2cc([C@@H](c3nnnn3C3CCCC3)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1OC ZINC000006148919 523059603 /nfs/dbraw/zinc/05/96/03/523059603.db2.gz KDTDYCTVARAAGX-QFIPXVFZSA-N 1 2 452.559 3.468 40 0 JGABLO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)Oc3ccccc32)cc1 ZINC000044900886 525557306 /nfs/dbraw/zinc/55/73/06/525557306.db2.gz FZGFKGMNVAXCKE-RUZDIDTESA-N 1 2 488.569 3.453 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3OC)cc2c1 ZINC000000879383 553815596 /nfs/dbraw/zinc/81/55/96/553815596.db2.gz ZVVAUBFGJQVOSS-UHFFFAOYSA-N 1 2 496.633 3.467 40 0 JGABLO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000000879997 553816720 /nfs/dbraw/zinc/81/67/20/553816720.db2.gz WTKAZMCIEQXCDM-UHFFFAOYSA-N 1 2 482.606 3.077 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000006283166 554526314 /nfs/dbraw/zinc/52/63/14/554526314.db2.gz QDMVAQYEIHQARH-GYCJOSAFSA-N 1 2 488.548 3.122 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000006283166 554526318 /nfs/dbraw/zinc/52/63/18/554526318.db2.gz QDMVAQYEIHQARH-GYCJOSAFSA-N 1 2 488.548 3.122 40 0 JGABLO COc1cc2cc([C@@H](c3nnnn3C3CCCC3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC ZINC000006283253 554526723 /nfs/dbraw/zinc/52/67/23/554526723.db2.gz WUQILMWXGHLPNV-NYHFZMIOSA-N 1 2 452.559 3.468 40 0 JGABLO COc1cc2cc([C@@H](c3nnnn3C3CCCC3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC ZINC000006283253 554526726 /nfs/dbraw/zinc/52/67/26/554526726.db2.gz WUQILMWXGHLPNV-NYHFZMIOSA-N 1 2 452.559 3.468 40 0 JGABLO C[C@H]1CCC[N@@H+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283269 554526749 /nfs/dbraw/zinc/52/67/49/554526749.db2.gz BMAARXAEVBPOJS-FYSMJZIKSA-N 1 2 490.539 3.295 40 0 JGABLO C[C@H]1CCC[N@H+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283269 554526751 /nfs/dbraw/zinc/52/67/51/554526751.db2.gz BMAARXAEVBPOJS-FYSMJZIKSA-N 1 2 490.539 3.295 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)[NH+]1CCCCC1)OCCO3 ZINC000006445171 554539162 /nfs/dbraw/zinc/53/91/62/554539162.db2.gz DISGAYPGZOYYTI-QFIPXVFZSA-N 1 2 450.543 3.366 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCCCCC1)OCCO3 ZINC000006445534 554539946 /nfs/dbraw/zinc/53/99/46/554539946.db2.gz XTCWHOMMHBYRTP-DEOSSOPVSA-N 1 2 490.539 3.439 40 0 JGABLO CCOc1ccc(C(=O)C2CC[NH+](CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1 ZINC000006546863 554550055 /nfs/dbraw/zinc/55/00/55/554550055.db2.gz RGBJBOSPWQWTMB-UHFFFAOYSA-N 1 2 451.567 3.455 40 0 JGABLO O=C(NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1nnnn1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2 ZINC000006551590 554550944 /nfs/dbraw/zinc/55/09/44/554550944.db2.gz BDXFAAMOJLRGLA-CXXFFCSISA-N 1 2 465.602 3.078 40 0 JGABLO O=C(NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1nnnn1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2 ZINC000006551590 554550946 /nfs/dbraw/zinc/55/09/46/554550946.db2.gz BDXFAAMOJLRGLA-CXXFFCSISA-N 1 2 465.602 3.078 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495985 555409946 /nfs/dbraw/zinc/40/99/46/555409946.db2.gz REFGVCZQAZLPSI-JOCHJYFZSA-N 1 2 464.545 3.346 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495985 555409951 /nfs/dbraw/zinc/40/99/51/555409951.db2.gz REFGVCZQAZLPSI-JOCHJYFZSA-N 1 2 464.545 3.346 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495995 555410396 /nfs/dbraw/zinc/41/03/96/555410396.db2.gz XCHZYHFJSCGPPA-HSZRJFAPSA-N 1 2 464.545 3.346 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495995 555410398 /nfs/dbraw/zinc/41/03/98/555410398.db2.gz XCHZYHFJSCGPPA-HSZRJFAPSA-N 1 2 464.545 3.346 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013496021 555410421 /nfs/dbraw/zinc/41/04/21/555410421.db2.gz ARMDVDZTPBRLNM-NRFANRHFSA-N 1 2 456.591 3.394 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013496021 555410422 /nfs/dbraw/zinc/41/04/22/555410422.db2.gz ARMDVDZTPBRLNM-NRFANRHFSA-N 1 2 456.591 3.394 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013496024 555410469 /nfs/dbraw/zinc/41/04/69/555410469.db2.gz SALGFBQEHYFIQM-JOCHJYFZSA-N 1 2 454.575 3.364 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013496024 555410471 /nfs/dbraw/zinc/41/04/71/555410471.db2.gz SALGFBQEHYFIQM-JOCHJYFZSA-N 1 2 454.575 3.364 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496016 555410478 /nfs/dbraw/zinc/41/04/78/555410478.db2.gz OMPCDOFADJGBGV-NRFANRHFSA-N 1 2 450.543 3.108 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496016 555410480 /nfs/dbraw/zinc/41/04/80/555410480.db2.gz OMPCDOFADJGBGV-NRFANRHFSA-N 1 2 450.543 3.108 40 0 JGABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501046 555446714 /nfs/dbraw/zinc/44/67/14/555446714.db2.gz UUYLAUBBSVTDQT-FCHUYYIVSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501046 555446716 /nfs/dbraw/zinc/44/67/16/555446716.db2.gz UUYLAUBBSVTDQT-FCHUYYIVSA-N 1 2 468.602 3.036 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 ZINC000020043809 555615342 /nfs/dbraw/zinc/61/53/42/555615342.db2.gz SOEFKUATAQFIGF-UHFFFAOYSA-N 1 2 472.998 3.384 40 0 JGABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1cc(Cl)cc(Cl)c1 ZINC000020046398 555616869 /nfs/dbraw/zinc/61/68/69/555616869.db2.gz QXRVOIBAZWCAND-UHFFFAOYSA-N 1 2 453.351 3.262 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000020081881 555630441 /nfs/dbraw/zinc/63/04/41/555630441.db2.gz CXTQSKUKDQAQPU-XMMPIXPASA-N 1 2 488.592 3.337 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000020081881 555630444 /nfs/dbraw/zinc/63/04/44/555630444.db2.gz CXTQSKUKDQAQPU-XMMPIXPASA-N 1 2 488.592 3.337 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150735 555667433 /nfs/dbraw/zinc/66/74/33/555667433.db2.gz NAYVQKHVALSQQO-FAWUNYRSSA-N 1 2 478.545 3.318 40 0 JGABLO COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000022230301 555889193 /nfs/dbraw/zinc/88/91/93/555889193.db2.gz UVDNVYIDLCSUAB-JHEAYKPVSA-N 1 2 483.634 3.014 40 0 JGABLO CC[C@@H](c1nnnn1C(C)(C)C)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000022928267 555978551 /nfs/dbraw/zinc/97/85/51/555978551.db2.gz QKGNPYONOANFMT-QFIPXVFZSA-N 1 2 481.645 3.172 40 0 JGABLO COc1ccccc1[C@H](c1nnnn1C1CCCC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022928653 555979894 /nfs/dbraw/zinc/97/98/94/555979894.db2.gz XXKDWZSNWZEEPZ-RUZDIDTESA-N 1 2 476.581 3.433 40 0 JGABLO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1F)c1ccc(Cl)cc1Cl ZINC000023511038 556076440 /nfs/dbraw/zinc/07/64/40/556076440.db2.gz KULUZWLGJGVLSP-UHFFFAOYSA-N 1 2 490.384 3.385 40 0 JGABLO O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NCC[NH+]1CCOCC1 ZINC000025820035 556237166 /nfs/dbraw/zinc/23/71/66/556237166.db2.gz PBJKNMJHIDDQFY-UHFFFAOYSA-N 1 2 452.338 3.073 40 0 JGABLO CNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1OC ZINC000026111879 556243573 /nfs/dbraw/zinc/24/35/73/556243573.db2.gz RQGUWDCZJMMKDT-UHFFFAOYSA-N 1 2 479.602 3.151 40 0 JGABLO O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000028206651 556317289 /nfs/dbraw/zinc/31/72/89/556317289.db2.gz GXSQRBBMTLJOEF-UHFFFAOYSA-N 1 2 461.587 3.396 40 0 JGABLO CSc1nnc([C@H]2CCC[N@H+](CC(=O)Nc3ccccc3N3CCOCC3)C2)n1C(C)C ZINC000013119455 556331403 /nfs/dbraw/zinc/33/14/03/556331403.db2.gz ISHHPMUFGGIRHZ-SFHVURJKSA-N 1 2 458.632 3.236 40 0 JGABLO CSc1nnc([C@H]2CCC[N@@H+](CC(=O)Nc3ccccc3N3CCOCC3)C2)n1C(C)C ZINC000013119455 556331405 /nfs/dbraw/zinc/33/14/05/556331405.db2.gz ISHHPMUFGGIRHZ-SFHVURJKSA-N 1 2 458.632 3.236 40 0 JGABLO Fc1ccccc1[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CC[NH+](Cc2ccco2)CC1 ZINC000019347870 556343328 /nfs/dbraw/zinc/34/33/28/556343328.db2.gz RHPYTLPXMYNISV-DEOSSOPVSA-N 1 2 476.512 3.089 40 0 JGABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000019529642 556352421 /nfs/dbraw/zinc/35/24/21/556352421.db2.gz ZHZSLMADHRXPPU-GOIZPCHYSA-N 1 2 486.524 3.093 40 0 JGABLO COc1ccc(S(=O)(=O)NCc2ccccc2-n2cc[nH+]c2)cc1C(=O)N1CCCCCC1 ZINC000030849356 556376786 /nfs/dbraw/zinc/37/67/86/556376786.db2.gz IRVRKNGPMQTVFO-UHFFFAOYSA-N 1 2 468.579 3.376 40 0 JGABLO CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CCCn3cc[nH+]c3)c3nc4ccccc4n32)cc1 ZINC000019819479 556388213 /nfs/dbraw/zinc/38/82/13/556388213.db2.gz UCRFZBOXZNFRKW-QFIPXVFZSA-N 1 2 486.532 3.416 40 0 JGABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 ZINC000019824641 556395819 /nfs/dbraw/zinc/39/58/19/556395819.db2.gz HFUDSZBTZFLLDY-IBGZPJMESA-N 1 2 480.634 3.307 40 0 JGABLO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccc(Cl)cc1Cl ZINC000057561415 569601828 /nfs/dbraw/zinc/60/18/28/569601828.db2.gz UTNJKATWPAKGJA-UHFFFAOYSA-N 1 2 458.367 3.190 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000033937144 569638357 /nfs/dbraw/zinc/63/83/57/569638357.db2.gz ICMADWDCQWNIEG-WPFOTENUSA-N 1 2 496.612 3.225 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000033937144 569638359 /nfs/dbraw/zinc/63/83/59/569638359.db2.gz ICMADWDCQWNIEG-WPFOTENUSA-N 1 2 496.612 3.225 40 0 JGABLO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(Cl)cc31)[N@H+]1CCC[C@@H]21 ZINC000034737629 569654560 /nfs/dbraw/zinc/65/45/60/569654560.db2.gz HMGCLYHTDAFRSV-SXNPGTFUSA-N 1 2 499.976 3.236 40 0 JGABLO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(Cl)cc31)[N@@H+]1CCC[C@@H]21 ZINC000034737629 569654561 /nfs/dbraw/zinc/65/45/61/569654561.db2.gz HMGCLYHTDAFRSV-SXNPGTFUSA-N 1 2 499.976 3.236 40 0 JGABLO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2CCC[C@@H]32)cc1 ZINC000035851473 569716403 /nfs/dbraw/zinc/71/64/03/569716403.db2.gz YVJLMBZWDDLOBM-BURNTYAHSA-N 1 2 466.921 3.352 40 0 JGABLO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2CCC[C@@H]32)cc1 ZINC000035851473 569716404 /nfs/dbraw/zinc/71/64/04/569716404.db2.gz YVJLMBZWDDLOBM-BURNTYAHSA-N 1 2 466.921 3.352 40 0 JGABLO COC(=O)[C@@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000100421113 569759821 /nfs/dbraw/zinc/75/98/21/569759821.db2.gz CVSIBQILJRLHST-KTIHBUSBSA-N 1 2 456.539 3.249 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000038771709 569807490 /nfs/dbraw/zinc/80/74/90/569807490.db2.gz SYGGMVHGNOHYBW-HSZRJFAPSA-N 1 2 466.607 3.163 40 0 JGABLO COCc1nn2c(nnc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1ccc(OC)cc1 ZINC000040372627 569824108 /nfs/dbraw/zinc/82/41/08/569824108.db2.gz JSZLFOFCKSUNAM-UHFFFAOYSA-N 1 2 486.576 3.213 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)CCCC2 ZINC000222983425 569896115 /nfs/dbraw/zinc/89/61/15/569896115.db2.gz MBTXYFWSKCVLGA-LJQANCHMSA-N 1 2 455.624 3.301 40 0 JGABLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1nccs1 ZINC000223129564 569900418 /nfs/dbraw/zinc/90/04/18/569900418.db2.gz LCIIKZCKUVQRLP-RTWAWAEBSA-N 1 2 468.652 3.250 40 0 JGABLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cccnc1 ZINC000223130918 569900428 /nfs/dbraw/zinc/90/04/28/569900428.db2.gz MAOJLCUEINJVPB-BJKOFHAPSA-N 1 2 462.623 3.189 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1CC[NH+]1CCOCC1 ZINC000223155421 569901396 /nfs/dbraw/zinc/90/13/96/569901396.db2.gz ATMWBZPWOUFOEA-YADHBBJMSA-N 1 2 469.014 3.225 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1CC[NH+]1CCOCC1 ZINC000223155260 569901398 /nfs/dbraw/zinc/90/13/98/569901398.db2.gz ATMWBZPWOUFOEA-FCHUYYIVSA-N 1 2 469.014 3.225 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1CCC[NH+]1CCOCC1 ZINC000223178271 569902225 /nfs/dbraw/zinc/90/22/25/569902225.db2.gz LDEFZEHSFHONCO-GOTSBHOMSA-N 1 2 451.596 3.219 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1CCC[NH+]1CCOCC1 ZINC000223178329 569902233 /nfs/dbraw/zinc/90/22/33/569902233.db2.gz LDEFZEHSFHONCO-PKTZIBPZSA-N 1 2 451.596 3.219 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000223196733 569903049 /nfs/dbraw/zinc/90/30/49/569903049.db2.gz WOXMAQIYHXRISX-UHFFFAOYSA-N 1 2 482.606 3.305 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1CCC[NH+]1CCOCC1 ZINC000223198725 569903135 /nfs/dbraw/zinc/90/31/35/569903135.db2.gz ZCTKWZUPVHSJLW-DNQXCXABSA-N 1 2 462.623 3.021 40 0 JGABLO O=C(Cc1ccccc1)N(Cc1ccccc1)[C@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223354745 569908382 /nfs/dbraw/zinc/90/83/82/569908382.db2.gz NWSOXMGHIXUFRS-NDEPHWFRSA-N 1 2 471.601 3.448 40 0 JGABLO CCc1ccc(CC)c(CNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000223602533 569917531 /nfs/dbraw/zinc/91/75/31/569917531.db2.gz RIAVXGKRUSNSRR-UHFFFAOYSA-N 1 2 464.031 3.331 40 0 JGABLO Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000224514623 569946933 /nfs/dbraw/zinc/94/69/33/569946933.db2.gz DKNOXHDBBHWJLV-LJQANCHMSA-N 1 2 471.623 3.216 40 0 JGABLO Cc1ccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000224761461 569956506 /nfs/dbraw/zinc/95/65/06/569956506.db2.gz USMOXNNBGHKWMZ-IBGZPJMESA-N 1 2 471.623 3.216 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)CC1 ZINC000224887107 569961909 /nfs/dbraw/zinc/96/19/09/569961909.db2.gz ZXCIGWCUEOHFSW-UHFFFAOYSA-N 1 2 477.892 3.427 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)C2)cc1 ZINC000408597016 569967137 /nfs/dbraw/zinc/96/71/37/569967137.db2.gz VQBXNYGBCCHDFX-ZHMUPQBKSA-N 1 2 467.635 3.253 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1C ZINC000408597548 569967549 /nfs/dbraw/zinc/96/75/49/569967549.db2.gz XLWXNZJVGWOXEH-RMKNXTFCSA-N 1 2 497.661 3.262 40 0 JGABLO O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCCCn1cc[nH+]c1 ZINC000408597725 569967598 /nfs/dbraw/zinc/96/75/98/569967598.db2.gz XODIXZRCPHGHCJ-UHFFFAOYSA-N 1 2 482.484 3.288 40 0 JGABLO COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000408598085 569967960 /nfs/dbraw/zinc/96/79/60/569967960.db2.gz ZOKSGDYFGYQOGN-RMKNXTFCSA-N 1 2 497.661 3.262 40 0 JGABLO O=C(NCCCn1cc[nH+]c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408600587 569968687 /nfs/dbraw/zinc/96/86/87/569968687.db2.gz BBWZKDXQGOLZQM-LJQANCHMSA-N 1 2 481.405 3.286 40 0 JGABLO O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000225081838 569973719 /nfs/dbraw/zinc/97/37/19/569973719.db2.gz CZMKMFPKPZSMKX-UHFFFAOYSA-N 1 2 489.597 3.436 40 0 JGABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccccc2Cl)cc1 ZINC000408619287 569977251 /nfs/dbraw/zinc/97/72/51/569977251.db2.gz HBZJRKPPTNARQU-UHFFFAOYSA-N 1 2 460.987 3.242 40 0 JGABLO COc1cc(NC(=S)N2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 ZINC000225223450 569983643 /nfs/dbraw/zinc/98/36/43/569983643.db2.gz ZZBDCHOAZIHGQH-UHFFFAOYSA-N 1 2 461.584 3.244 40 0 JGABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)NCc1ccccc1 ZINC000408674978 570009844 /nfs/dbraw/zinc/00/98/44/570009844.db2.gz FOHHEGUAUYZLEE-UHFFFAOYSA-N 1 2 479.602 3.132 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)Cc3ccccc3)c2)CC1 ZINC000225855996 570025044 /nfs/dbraw/zinc/02/50/44/570025044.db2.gz ZOCGNRWUXDBTFS-UHFFFAOYSA-N 1 2 450.004 3.027 40 0 JGABLO C[C@H]1CCC[N@@H+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000229869856 570041574 /nfs/dbraw/zinc/04/15/74/570041574.db2.gz FCTAXZFDHIZNLA-NPMXOYFQSA-N 1 2 476.512 3.252 40 0 JGABLO C[C@H]1CCC[N@H+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000229869856 570041575 /nfs/dbraw/zinc/04/15/75/570041575.db2.gz FCTAXZFDHIZNLA-NPMXOYFQSA-N 1 2 476.512 3.252 40 0 JGABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000245229546 570056076 /nfs/dbraw/zinc/05/60/76/570056076.db2.gz AORBUQKCWPVNQK-BTKWVRSESA-N 1 2 480.586 3.313 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230188 570056427 /nfs/dbraw/zinc/05/64/27/570056427.db2.gz NAYVQKHVALSQQO-IDIXZGLXSA-N 1 2 478.545 3.318 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500374 570101576 /nfs/dbraw/zinc/10/15/76/570101576.db2.gz IIPOXJJHARQFLZ-DENIHFKCSA-N 1 2 482.585 3.239 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500374 570101577 /nfs/dbraw/zinc/10/15/77/570101577.db2.gz IIPOXJJHARQFLZ-DENIHFKCSA-N 1 2 482.585 3.239 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500357 570101591 /nfs/dbraw/zinc/10/15/91/570101591.db2.gz GCSVYKWFLKEFMJ-ZJSXRUAMSA-N 1 2 496.612 3.485 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500357 570101592 /nfs/dbraw/zinc/10/15/92/570101592.db2.gz GCSVYKWFLKEFMJ-ZJSXRUAMSA-N 1 2 496.612 3.485 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500391 570101719 /nfs/dbraw/zinc/10/17/19/570101719.db2.gz JFRDHOVHFIKLKJ-RTWAWAEBSA-N 1 2 482.585 3.239 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500391 570101720 /nfs/dbraw/zinc/10/17/20/570101720.db2.gz JFRDHOVHFIKLKJ-RTWAWAEBSA-N 1 2 482.585 3.239 40 0 JGABLO Cc1ccc2[nH]c(CCC(=O)N(C)C[C@@]3(O)CCN(c4cc(C)[nH+]c5ccncc54)C3)nc2c1 ZINC000257233519 570118045 /nfs/dbraw/zinc/11/80/45/570118045.db2.gz GPPULTHVBCYCQQ-SANMLTNESA-N 1 2 458.566 3.155 40 0 JGABLO Cc1ccc2nc(CCC(=O)N(C)C[C@@]3(O)CCN(c4cc(C)[nH+]c5ccncc54)C3)[nH]c2c1 ZINC000257233519 570118046 /nfs/dbraw/zinc/11/80/46/570118046.db2.gz GPPULTHVBCYCQQ-SANMLTNESA-N 1 2 458.566 3.155 40 0 JGABLO Cc1[nH+]c2cc(NC(=O)CN3CCOC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)C3)ccc2n1C ZINC000257235140 570118598 /nfs/dbraw/zinc/11/85/98/570118598.db2.gz GWPVCVOASJLZPY-XMMPIXPASA-N 1 2 483.956 3.201 40 0 JGABLO CC1(C)CC2(CN1S(C)(=O)=O)CC[NH+](CC(=O)Nc1ncc(Cc3ccc(F)cc3)s1)CC2 ZINC000257237363 570119270 /nfs/dbraw/zinc/11/92/70/570119270.db2.gz HGCTYXQVTKPGLD-UHFFFAOYSA-N 1 2 494.658 3.338 40 0 JGABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 ZINC000257247316 570122401 /nfs/dbraw/zinc/12/24/01/570122401.db2.gz IYKMTQMQAOGTIB-XMMPIXPASA-N 1 2 461.006 3.435 40 0 JGABLO Cc1nn(C)cc1C[N@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 ZINC000257247316 570122402 /nfs/dbraw/zinc/12/24/02/570122402.db2.gz IYKMTQMQAOGTIB-XMMPIXPASA-N 1 2 461.006 3.435 40 0 JGABLO Cc1ccc(Oc2nccnc2C2CCN(C(=O)[C@H]3COCC[N@@H+]3C3CCOCC3)CC2)cc1 ZINC000257257293 570125362 /nfs/dbraw/zinc/12/53/62/570125362.db2.gz KOXWJVMXPKPZTO-HSZRJFAPSA-N 1 2 466.582 3.163 40 0 JGABLO Cc1ccc(Oc2nccnc2C2CCN(C(=O)[C@H]3COCC[N@H+]3C3CCOCC3)CC2)cc1 ZINC000257257293 570125365 /nfs/dbraw/zinc/12/53/65/570125365.db2.gz KOXWJVMXPKPZTO-HSZRJFAPSA-N 1 2 466.582 3.163 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)CC[N@@H+]2C)c1 ZINC000257263294 570127355 /nfs/dbraw/zinc/12/73/55/570127355.db2.gz LPDYXAYFIBLYGP-VWLOTQADSA-N 1 2 456.590 3.241 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)CC[N@H+]2C)c1 ZINC000257263294 570127356 /nfs/dbraw/zinc/12/73/56/570127356.db2.gz LPDYXAYFIBLYGP-VWLOTQADSA-N 1 2 456.590 3.241 40 0 JGABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCOC[C@@]2(CN(c3ccc(Cl)cc3)C(=O)O2)C1 ZINC000257279542 570132573 /nfs/dbraw/zinc/13/25/73/570132573.db2.gz OHCZMWVDIWPERC-DEOSSOPVSA-N 1 2 466.925 3.453 40 0 JGABLO Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)[C@H]3COCC[N@@H+]3C3CCOCC3)CC2)n1 ZINC000257280696 570132895 /nfs/dbraw/zinc/13/28/95/570132895.db2.gz OLZCHYMMGMMHSF-HSZRJFAPSA-N 1 2 466.582 3.163 40 0 JGABLO Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)[C@H]3COCC[N@H+]3C3CCOCC3)CC2)n1 ZINC000257280696 570132897 /nfs/dbraw/zinc/13/28/97/570132897.db2.gz OLZCHYMMGMMHSF-HSZRJFAPSA-N 1 2 466.582 3.163 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccc(OC)c3OCc3ccccn3)CC[N@@H+]2C)c1 ZINC000257297639 570137762 /nfs/dbraw/zinc/13/77/62/570137762.db2.gz RIFXJOBZAQBPAE-HSZRJFAPSA-N 1 2 474.561 3.158 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccc(OC)c3OCc3ccccn3)CC[N@H+]2C)c1 ZINC000257297639 570137763 /nfs/dbraw/zinc/13/77/63/570137763.db2.gz RIFXJOBZAQBPAE-HSZRJFAPSA-N 1 2 474.561 3.158 40 0 JGABLO Cc1nc(N)cc(C2(C)CCN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4F)CC3)CC2)[nH+]1 ZINC000257309789 570141411 /nfs/dbraw/zinc/14/14/11/570141411.db2.gz UCKBMEPUIOYKAU-UHFFFAOYSA-N 1 2 467.589 3.258 40 0 JGABLO CCCCOc1ccc(NC(=O)C[NH+]2CCC3(CN(S(C)(=O)=O)C(C)(C)C3)CC2)cc1 ZINC000257310400 570141613 /nfs/dbraw/zinc/14/16/13/570141613.db2.gz UEXJYSFTKAWPNC-UHFFFAOYSA-N 1 2 451.633 3.330 40 0 JGABLO O=C([C@@H]1COCC[N@@H+]1C1CCOCC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257314341 570142852 /nfs/dbraw/zinc/14/28/52/570142852.db2.gz UWNPEUFEQNWNIG-YADHBBJMSA-N 1 2 456.974 3.340 40 0 JGABLO O=C([C@@H]1COCC[N@H+]1C1CCOCC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257314341 570142853 /nfs/dbraw/zinc/14/28/53/570142853.db2.gz UWNPEUFEQNWNIG-YADHBBJMSA-N 1 2 456.974 3.340 40 0 JGABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@H](Cc2cccc3occc32)C1 ZINC000257334764 570149002 /nfs/dbraw/zinc/14/90/02/570149002.db2.gz YHHLUBSBWFPOPR-OAQYLSRUSA-N 1 2 464.562 3.475 40 0 JGABLO CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(=O)n(CC(=O)NC3CCCC3)c2)n1 ZINC000257341497 570150837 /nfs/dbraw/zinc/15/08/37/570150837.db2.gz ZKOQJHCXATWRTM-QFIPXVFZSA-N 1 2 488.592 3.028 40 0 JGABLO Cc1ccc(Oc2ncccc2C(=O)N[C@@H]2C[C@@H](C(=O)N(C)C)[N@@H+](C)[C@H]2c2ccccc2)cn1 ZINC000257342996 570151259 /nfs/dbraw/zinc/15/12/59/570151259.db2.gz ZQZIQMWXLXZBTI-VJBWXMMDSA-N 1 2 459.550 3.209 40 0 JGABLO Cc1ccc(Oc2ncccc2C(=O)N[C@@H]2C[C@@H](C(=O)N(C)C)[N@H+](C)[C@H]2c2ccccc2)cn1 ZINC000257342996 570151260 /nfs/dbraw/zinc/15/12/60/570151260.db2.gz ZQZIQMWXLXZBTI-VJBWXMMDSA-N 1 2 459.550 3.209 40 0 JGABLO COc1cc(Cl)cc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1OC ZINC000261362988 570167712 /nfs/dbraw/zinc/16/77/12/570167712.db2.gz FPCNTEMTTACNMC-HXUWFJFHSA-O 1 2 459.935 3.443 40 0 JGABLO COc1cc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(I)c1O ZINC000261363473 570168002 /nfs/dbraw/zinc/16/80/02/570168002.db2.gz SNKCIFMAAUPKSY-MRXNPFEDSA-O 1 2 495.322 3.150 40 0 JGABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1c(OC)cc(OC)cc1OC ZINC000261363946 570168226 /nfs/dbraw/zinc/16/82/26/570168226.db2.gz IQQXEXRQGKIFCP-QFIPXVFZSA-O 1 2 469.543 3.188 40 0 JGABLO CCC(=O)Oc1ccc([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261364402 570168550 /nfs/dbraw/zinc/16/85/50/570168550.db2.gz LGKRPVWVVQXXJO-QFIPXVFZSA-O 1 2 451.528 3.478 40 0 JGABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1cc(OC)c(OC)cc1OC ZINC000261365016 570168968 /nfs/dbraw/zinc/16/89/68/570168968.db2.gz PJORGUMGTUUJOG-QFIPXVFZSA-O 1 2 469.543 3.188 40 0 JGABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(OC)c1OC(C)=O ZINC000261365386 570169039 /nfs/dbraw/zinc/16/90/39/570169039.db2.gz RUEMBWOSDHGWIL-QHCPKHFHSA-O 1 2 481.554 3.486 40 0 JGABLO OCCNc1nc(Nc2ccc(I)cc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000328997811 570180933 /nfs/dbraw/zinc/18/09/33/570180933.db2.gz JPPILYVHEMTGTL-UHFFFAOYSA-N 1 2 466.710 3.393 40 0 JGABLO Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c1C ZINC000408580430 570206568 /nfs/dbraw/zinc/20/65/68/570206568.db2.gz QQIRTKHLMHJQRX-OAQYLSRUSA-N 1 2 489.576 3.077 40 0 JGABLO Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408590934 570209098 /nfs/dbraw/zinc/20/90/98/570209098.db2.gz IAZLOHJUQAFVQP-DHZHZOJOSA-N 1 2 497.661 3.406 40 0 JGABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000000879677 193942323 /nfs/dbraw/zinc/94/23/23/193942323.db2.gz MVYPZUOJPDIFHZ-UHFFFAOYSA-N 1 2 470.570 3.207 40 0 JGABLO O=C(C[NH+]1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)N1CCN(c2ccccc2)CC1 ZINC000001349409 194099397 /nfs/dbraw/zinc/09/93/97/194099397.db2.gz DVUALIDZKQCILL-UHFFFAOYSA-N 1 2 465.598 3.420 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640852 195354653 /nfs/dbraw/zinc/35/46/53/195354653.db2.gz CXQBSZSHJMHUPM-QFIPXVFZSA-N 1 2 490.564 3.352 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640852 195354656 /nfs/dbraw/zinc/35/46/56/195354656.db2.gz CXQBSZSHJMHUPM-QFIPXVFZSA-N 1 2 490.564 3.352 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641097 195355219 /nfs/dbraw/zinc/35/52/19/195355219.db2.gz RUBVBXBPXCXEKW-OAQYLSRUSA-N 1 2 468.583 3.385 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641097 195355221 /nfs/dbraw/zinc/35/52/21/195355221.db2.gz RUBVBXBPXCXEKW-OAQYLSRUSA-N 1 2 468.583 3.385 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc(OC)ccc2OC)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000057671114 195357137 /nfs/dbraw/zinc/35/71/37/195357137.db2.gz RYYTURLJZPIIQI-JOCHJYFZSA-N 1 2 466.542 3.084 40 0 JGABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[N@@H+]1CCC[C@H](C)C1 ZINC000006149223 521373684 /nfs/dbraw/zinc/37/36/84/521373684.db2.gz BFGLMQOTXGGJHX-YCRPNKLZSA-N 1 2 452.559 3.252 40 0 JGABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[N@H+]1CCC[C@H](C)C1 ZINC000006149223 521373692 /nfs/dbraw/zinc/37/36/92/521373692.db2.gz BFGLMQOTXGGJHX-YCRPNKLZSA-N 1 2 452.559 3.252 40 0 JGABLO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc3n2c2ccccc2c(=O)n3-c2ccc(C)cc2C)CC1 ZINC000012516276 521668608 /nfs/dbraw/zinc/66/86/08/521668608.db2.gz KAPHLDRNQKTSLS-IBGZPJMESA-N 1 2 490.633 3.295 40 0 JGABLO COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCCCC3)c(=O)[nH]c2cc1OC ZINC000006239541 523058493 /nfs/dbraw/zinc/05/84/93/523058493.db2.gz PTVZPXDZRJGRKI-HSZRJFAPSA-N 1 2 460.538 3.155 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006148933 524268794 /nfs/dbraw/zinc/26/87/94/524268794.db2.gz UUIYRXAUUXXZCX-DEOSSOPVSA-N 1 2 474.565 3.401 40 0 JGABLO Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3-n3cc[nH+]c3)CC2)c1 ZINC000020493348 524453446 /nfs/dbraw/zinc/45/34/46/524453446.db2.gz NWRQTANYHGIJGV-UHFFFAOYSA-N 1 2 452.580 3.039 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000044841813 525026728 /nfs/dbraw/zinc/02/67/28/525026728.db2.gz LXBYSSBJGKVRTN-UHFFFAOYSA-N 1 2 468.579 3.376 40 0 JGABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1cc(Cl)ccc1Cl ZINC000020110664 525150734 /nfs/dbraw/zinc/15/07/34/525150734.db2.gz XAZLQIBCJOMSDU-UHFFFAOYSA-N 1 2 453.351 3.262 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 ZINC000020455661 526741195 /nfs/dbraw/zinc/74/11/95/526741195.db2.gz FPBCSYQBCMLWNT-UHFFFAOYSA-N 1 2 472.998 3.384 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020455257 526741617 /nfs/dbraw/zinc/74/16/17/526741617.db2.gz TZJWLMZLQHPMPZ-HSZRJFAPSA-N 1 2 466.607 3.163 40 0 JGABLO Cc1cc(C)c2cc(CN(CC[NH+]3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 ZINC000000874763 553811655 /nfs/dbraw/zinc/81/16/55/553811655.db2.gz SBGWQDAOMPWOAI-UHFFFAOYSA-N 1 2 456.656 3.486 40 0 JGABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C[C@H]1CCCO1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000000911066 553841126 /nfs/dbraw/zinc/84/11/26/553841126.db2.gz VDYGQYRQSATESL-ZJSXRUAMSA-N 1 2 474.565 3.314 40 0 JGABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C[C@H]1CCCO1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000000911066 553841129 /nfs/dbraw/zinc/84/11/29/553841129.db2.gz VDYGQYRQSATESL-ZJSXRUAMSA-N 1 2 474.565 3.314 40 0 JGABLO C[C@@H]1CCC[N@@H+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283165 554526372 /nfs/dbraw/zinc/52/63/72/554526372.db2.gz FCTAXZFDHIZNLA-CMJOXMDJSA-N 1 2 476.512 3.252 40 0 JGABLO C[C@@H]1CCC[N@H+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283165 554526374 /nfs/dbraw/zinc/52/63/74/554526374.db2.gz FCTAXZFDHIZNLA-CMJOXMDJSA-N 1 2 476.512 3.252 40 0 JGABLO COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC ZINC000006283259 554526685 /nfs/dbraw/zinc/52/66/85/554526685.db2.gz AHVHTBLVPIZWFP-XDHUDOTRSA-N 1 2 474.565 3.401 40 0 JGABLO COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC ZINC000006283259 554526687 /nfs/dbraw/zinc/52/66/87/554526687.db2.gz AHVHTBLVPIZWFP-XDHUDOTRSA-N 1 2 474.565 3.401 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)[NH+]1CCCCCC1)OCCO3 ZINC000006445158 554539155 /nfs/dbraw/zinc/53/91/55/554539155.db2.gz GGNJGEIUZQZOJA-QFIPXVFZSA-N 1 2 450.543 3.366 40 0 JGABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495476 555407592 /nfs/dbraw/zinc/40/75/92/555407592.db2.gz QZHAPWWYUMDJSK-QNWVGRARSA-N 1 2 466.586 3.134 40 0 JGABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495476 555407593 /nfs/dbraw/zinc/40/75/93/555407593.db2.gz QZHAPWWYUMDJSK-QNWVGRARSA-N 1 2 466.586 3.134 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495996 555410448 /nfs/dbraw/zinc/41/04/48/555410448.db2.gz XCHZYHFJSCGPPA-QHCPKHFHSA-N 1 2 464.545 3.346 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495996 555410450 /nfs/dbraw/zinc/41/04/50/555410450.db2.gz XCHZYHFJSCGPPA-QHCPKHFHSA-N 1 2 464.545 3.346 40 0 JGABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499589 555432933 /nfs/dbraw/zinc/43/29/33/555432933.db2.gz CODOBWPOQRSYOQ-NZQKXSOJSA-N 1 2 496.612 3.217 40 0 JGABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499589 555432935 /nfs/dbraw/zinc/43/29/35/555432935.db2.gz CODOBWPOQRSYOQ-NZQKXSOJSA-N 1 2 496.612 3.217 40 0 JGABLO CC(C)C[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1 ZINC000013505158 555465775 /nfs/dbraw/zinc/46/57/75/555465775.db2.gz FFVUJQDJUBGHHQ-NRFANRHFSA-N 1 2 452.534 3.499 40 0 JGABLO COc1ccc(CCn2nnnc2[C@@H](C(C)C)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000013505551 555466913 /nfs/dbraw/zinc/46/69/13/555466913.db2.gz HFVKNDPCOFWTDM-XMMPIXPASA-N 1 2 450.587 3.452 40 0 JGABLO CC[C@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000013713905 555591455 /nfs/dbraw/zinc/59/14/55/555591455.db2.gz IHIRFXIPTJFYSB-NOENIZQJSA-N 1 2 455.624 3.397 40 0 JGABLO COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(C)(=O)=O ZINC000020045960 555616848 /nfs/dbraw/zinc/61/68/48/555616848.db2.gz CYISSTNPHXYWJE-HNNXBMFYSA-N 1 2 462.959 3.005 40 0 JGABLO O=C(Nc1ccccc1Cl)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000020109248 555645292 /nfs/dbraw/zinc/64/52/92/555645292.db2.gz YYKDQIRAPKAZLU-UHFFFAOYSA-N 1 2 498.967 3.319 40 0 JGABLO CC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020139357 555662614 /nfs/dbraw/zinc/66/26/14/555662614.db2.gz OMXXBCWVGRQLDT-QFIPXVFZSA-N 1 2 452.534 3.203 40 0 JGABLO CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000022233290 555893306 /nfs/dbraw/zinc/89/33/06/555893306.db2.gz ZNICNQVOGZOOEN-UHFFFAOYSA-N 1 2 476.986 3.088 40 0 JGABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)Cc1ccccc1 ZINC000015676444 555937556 /nfs/dbraw/zinc/93/75/56/555937556.db2.gz YMJBYVFGNPYBLD-FQEVSTJZSA-N 1 2 459.955 3.015 40 0 biogenic,in-vitro JGABLO O=C1CS[C@@]2(c3ccccc3N(C[NH+]3CCC4(CC3)OCCO4)C2=O)N1c1cccc(Cl)c1 ZINC000012377323 555965789 /nfs/dbraw/zinc/96/57/89/555965789.db2.gz KBGITQQNOYWMKJ-XMMPIXPASA-N 1 2 485.993 3.416 40 0 JGABLO CCOc1ccc2nc(NC(=O)CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)sc2c1 ZINC000022924303 555976572 /nfs/dbraw/zinc/97/65/72/555976572.db2.gz FJPKWSUMMQHRIG-UHFFFAOYSA-N 1 2 454.552 3.180 40 0 JGABLO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000023958668 556107005 /nfs/dbraw/zinc/10/70/05/556107005.db2.gz NKAJRHLAUOATRG-UHFFFAOYSA-N 1 2 465.575 3.250 40 0 JGABLO O=C(Nc1ccc(NC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1)N1CCN(c2ccccn2)CC1 ZINC000019075240 556327632 /nfs/dbraw/zinc/32/76/32/556327632.db2.gz XJGVFPJIMNWXCZ-UHFFFAOYSA-N 1 2 486.580 3.185 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000019221046 556335391 /nfs/dbraw/zinc/33/53/91/556335391.db2.gz WDGJVQHYSZDWSP-HSZRJFAPSA-N 1 2 458.566 3.247 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000019221046 556335392 /nfs/dbraw/zinc/33/53/92/556335392.db2.gz WDGJVQHYSZDWSP-HSZRJFAPSA-N 1 2 458.566 3.247 40 0 JGABLO O=C(Nc1cccc(Cl)c1)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000019293456 556338170 /nfs/dbraw/zinc/33/81/70/556338170.db2.gz XRXWGRUQVIEGBN-UHFFFAOYSA-N 1 2 498.967 3.319 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000019502077 556350262 /nfs/dbraw/zinc/35/02/62/556350262.db2.gz MFLATSYKHRFGFA-XHOYROJHSA-N 1 2 470.547 3.071 40 0 JGABLO COc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(C)(=O)=O)cc1Cl ZINC000030848051 556376103 /nfs/dbraw/zinc/37/61/03/556376103.db2.gz BLKPKJZWUHNMPQ-HNNXBMFYSA-N 1 2 462.959 3.005 40 0 JGABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1cc(Cl)cc(Cl)c1 ZINC000030856690 556380105 /nfs/dbraw/zinc/38/01/05/556380105.db2.gz WBNWODSCBSYEMR-UHFFFAOYSA-N 1 2 453.351 3.262 40 0 JGABLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c12 ZINC000019822720 556392334 /nfs/dbraw/zinc/39/23/34/556392334.db2.gz XLDZDXMMSOYATB-UHFFFAOYSA-N 1 2 464.635 3.088 40 0 JGABLO COc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000253401544 560040346 /nfs/dbraw/zinc/04/03/46/560040346.db2.gz NGBWQVROSRUHCT-KRWDZBQOSA-N 1 2 451.523 3.370 40 0 biogenic,in-vitro JGABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)[NH+]3CCCCC3)cc2c1 ZINC000008582591 562939817 /nfs/dbraw/zinc/93/98/17/562939817.db2.gz FSTLRVANTTWOJW-XMMPIXPASA-N 1 2 472.549 3.484 40 0 JGABLO COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000008582793 562939902 /nfs/dbraw/zinc/93/99/02/562939902.db2.gz WLXSTSCTTFFADF-VWLOTQADSA-N 1 2 488.592 3.214 40 0 JGABLO O=[S@]1c2ccccc2N(CCC[NH+]2CCN(CCO)CC2)c2cc(C(F)(F)F)ccc21 ZINC000033753848 569633683 /nfs/dbraw/zinc/63/36/83/569633683.db2.gz UFPPOFUTIWYLNR-WJOKGBTCSA-N 1 2 453.530 3.324 40 0 in-vitro JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000033937146 569638351 /nfs/dbraw/zinc/63/83/51/569638351.db2.gz ICMADWDCQWNIEG-WMTXJRDZSA-N 1 2 496.612 3.225 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000033937146 569638352 /nfs/dbraw/zinc/63/83/52/569638352.db2.gz ICMADWDCQWNIEG-WMTXJRDZSA-N 1 2 496.612 3.225 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000033937328 569638979 /nfs/dbraw/zinc/63/89/79/569638979.db2.gz SVGGPUVIQPXLAR-AOHZBQACSA-N 1 2 480.613 3.380 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000033937328 569638980 /nfs/dbraw/zinc/63/89/80/569638980.db2.gz SVGGPUVIQPXLAR-AOHZBQACSA-N 1 2 480.613 3.380 40 0 JGABLO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Cl)cc4)[N@H+]4CCC[C@H]4[C@H]3C2=O)cc1 ZINC000095482730 569725046 /nfs/dbraw/zinc/72/50/46/569725046.db2.gz YVJLMBZWDDLOBM-BQJUDKOJSA-N 1 2 466.921 3.352 40 0 JGABLO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Cl)cc4)[N@@H+]4CCC[C@H]4[C@H]3C2=O)cc1 ZINC000095482730 569725047 /nfs/dbraw/zinc/72/50/47/569725047.db2.gz YVJLMBZWDDLOBM-BQJUDKOJSA-N 1 2 466.921 3.352 40 0 JGABLO CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1C ZINC000039986277 569813258 /nfs/dbraw/zinc/81/32/58/569813258.db2.gz VCBUFOLRIKCVNE-FMIVXFBMSA-N 1 2 485.650 3.262 40 0 JGABLO Cc1cc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(C)(=O)=O)ccc1Br ZINC000216349081 569878470 /nfs/dbraw/zinc/87/84/70/569878470.db2.gz CJVVNPOYUJMHFD-UHFFFAOYSA-N 1 2 477.384 3.026 40 0 JGABLO COc1cc(C)c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1C(C)C ZINC000222713662 569889340 /nfs/dbraw/zinc/88/93/40/569889340.db2.gz RWGPDJDVFBJBLI-UHFFFAOYSA-N 1 2 495.667 3.172 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1CC[NH+]1CCOCC1 ZINC000223126081 569900269 /nfs/dbraw/zinc/90/02/69/569900269.db2.gz KLLCCUONYHZABW-IRXDYDNUSA-N 1 2 453.431 3.210 40 0 JGABLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1cccnc1 ZINC000223129096 569900386 /nfs/dbraw/zinc/90/03/86/569900386.db2.gz GVPUHILFDSCPRI-LOSJGSFVSA-N 1 2 476.650 3.248 40 0 JGABLO COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223132257 569900519 /nfs/dbraw/zinc/90/05/19/569900519.db2.gz OMNRXAWMCFKLTC-BJKOFHAPSA-N 1 2 463.607 3.186 40 0 JGABLO COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223153001 569901261 /nfs/dbraw/zinc/90/12/61/569901261.db2.gz YYWOECRZTOJZNB-RPWUZVMVSA-N 1 2 463.607 3.186 40 0 JGABLO Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223151775 569901267 /nfs/dbraw/zinc/90/12/67/569901267.db2.gz LAJHLPAFVMOXCC-XZOQPEGZSA-N 1 2 451.571 3.316 40 0 JGABLO COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223152943 569901304 /nfs/dbraw/zinc/90/13/04/569901304.db2.gz YYWOECRZTOJZNB-DNQXCXABSA-N 1 2 463.607 3.186 40 0 JGABLO Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)n1-c1cccnc1 ZINC000223177028 569902184 /nfs/dbraw/zinc/90/21/84/569902184.db2.gz WIBFCIIJFIBUNE-BJKOFHAPSA-N 1 2 462.623 3.271 40 0 JGABLO Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)n1-c1cccnc1 ZINC000223176970 569902235 /nfs/dbraw/zinc/90/22/35/569902235.db2.gz WIBFCIIJFIBUNE-RPWUZVMVSA-N 1 2 462.623 3.271 40 0 JGABLO CC(C)c1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000223799778 569923781 /nfs/dbraw/zinc/92/37/81/569923781.db2.gz FXXKPGOUUDEHAB-UHFFFAOYSA-N 1 2 480.030 3.208 40 0 JGABLO Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1Cl ZINC000224173303 569935317 /nfs/dbraw/zinc/93/53/17/569935317.db2.gz XKSVKEINOCGNSR-UHFFFAOYSA-N 1 2 486.421 3.047 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000224970729 569966067 /nfs/dbraw/zinc/96/60/67/569966067.db2.gz PQXVHLMTIJENLC-UHFFFAOYSA-N 1 2 456.612 3.174 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)C2)cc1C ZINC000408597722 569967605 /nfs/dbraw/zinc/96/76/05/569967605.db2.gz XMQCRDOTOHHJPQ-VXFXUCHBSA-N 1 2 497.661 3.262 40 0 JGABLO C[C@@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000408613668 569973426 /nfs/dbraw/zinc/97/34/26/569973426.db2.gz XCILFZBNAHIKGG-AIADIJKESA-N 1 2 462.015 3.352 40 0 JGABLO COC(=O)c1c2c(sc1NC(=O)[C@@H](C)N1c3cccc4cccc(c34)S1(=O)=O)C[N@@H+](C)CC2 ZINC000408616119 569975246 /nfs/dbraw/zinc/97/52/46/569975246.db2.gz WCAQJBPFGUICGU-CYBMUJFWSA-N 1 2 485.587 3.212 40 0 JGABLO COC(=O)c1c2c(sc1NC(=O)[C@@H](C)N1c3cccc4cccc(c34)S1(=O)=O)C[N@H+](C)CC2 ZINC000408616119 569975247 /nfs/dbraw/zinc/97/52/47/569975247.db2.gz WCAQJBPFGUICGU-CYBMUJFWSA-N 1 2 485.587 3.212 40 0 JGABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000408619802 569977485 /nfs/dbraw/zinc/97/74/85/569977485.db2.gz NPSQXPUKYKBFEG-UHFFFAOYSA-N 1 2 476.986 3.255 40 0 JGABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccc(Cl)cc2)cc1 ZINC000408624099 569979529 /nfs/dbraw/zinc/97/95/29/569979529.db2.gz UKHHMLMYNRMMKW-UHFFFAOYSA-N 1 2 460.987 3.242 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C ZINC000225169508 569979822 /nfs/dbraw/zinc/97/98/22/569979822.db2.gz YAPCRVBLHGDVMU-UHFFFAOYSA-N 1 2 488.635 3.141 40 0 JGABLO COc1ccc(NC(=S)N2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)c(OC)c1 ZINC000225223338 569983646 /nfs/dbraw/zinc/98/36/46/569983646.db2.gz VIYNBUKKCATZHT-UHFFFAOYSA-N 1 2 461.584 3.244 40 0 JGABLO CC(C)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000225357405 569992645 /nfs/dbraw/zinc/99/26/45/569992645.db2.gz OETHNQQPFXFVHA-UHFFFAOYSA-N 1 2 490.076 3.128 40 0 JGABLO CCOc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)NC(C)C ZINC000408700342 570021085 /nfs/dbraw/zinc/02/10/85/570021085.db2.gz DLCJUHSUXJLXHJ-DHZHZOJOSA-N 1 2 471.623 3.243 40 0 JGABLO CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(OC)c(C)c1 ZINC000225871182 570025830 /nfs/dbraw/zinc/02/58/30/570025830.db2.gz WGTCASBNHGEXIR-FQEVSTJZSA-N 1 2 480.030 3.474 40 0 JGABLO Cc1nc(NS(C)(=O)=O)sc1C(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000225876605 570026159 /nfs/dbraw/zinc/02/61/59/570026159.db2.gz JLAPWIDTIPHKTP-UHFFFAOYSA-N 1 2 453.977 3.257 40 0 JGABLO CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000225904156 570026729 /nfs/dbraw/zinc/02/67/29/570026729.db2.gz CREKWZXHFGTBFQ-UHFFFAOYSA-N 1 2 456.616 3.124 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230140 570056442 /nfs/dbraw/zinc/05/64/42/570056442.db2.gz MFLATSYKHRFGFA-ZSTWQFLISA-N 1 2 470.547 3.071 40 0 JGABLO COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccccc1)CC2=O ZINC000253395043 570095858 /nfs/dbraw/zinc/09/58/58/570095858.db2.gz BOIXIDZXNUBQFH-LUVKNMSPSA-N 1 2 491.632 3.255 40 0 JGABLO COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccccc1)CC2=O ZINC000253395043 570095859 /nfs/dbraw/zinc/09/58/59/570095859.db2.gz BOIXIDZXNUBQFH-LUVKNMSPSA-N 1 2 491.632 3.255 40 0 JGABLO O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4cccc(Cl)c4)C[C@@H]13)O2 ZINC000253397973 570096055 /nfs/dbraw/zinc/09/60/55/570096055.db2.gz GIQSEAFLDRANRB-FIXSFTCYSA-N 1 2 496.007 3.279 40 0 JGABLO O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@H+](Cc4cccc(Cl)c4)C[C@@H]13)O2 ZINC000253397973 570096056 /nfs/dbraw/zinc/09/60/56/570096056.db2.gz GIQSEAFLDRANRB-FIXSFTCYSA-N 1 2 496.007 3.279 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500375 570101616 /nfs/dbraw/zinc/10/16/16/570101616.db2.gz IIPOXJJHARQFLZ-KNQAVFIVSA-N 1 2 482.585 3.239 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500375 570101617 /nfs/dbraw/zinc/10/16/17/570101617.db2.gz IIPOXJJHARQFLZ-KNQAVFIVSA-N 1 2 482.585 3.239 40 0 JGABLO Cc1[nH+]c2ccccc2n1CCC(=O)N(C)C[C@]1(O)CCCN(c2ccnc3cccnc32)C1 ZINC000257203639 570108987 /nfs/dbraw/zinc/10/89/87/570108987.db2.gz AQYWYHISCASQBR-AREMUKBSSA-N 1 2 458.566 3.168 40 0 JGABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCOC[C@]2(CN(c3cccc(Cl)c3)C(=O)O2)C1 ZINC000257204163 570109168 /nfs/dbraw/zinc/10/91/68/570109168.db2.gz ATHOIZDNUFLAQU-XMMPIXPASA-N 1 2 466.925 3.453 40 0 JGABLO CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)Cc1csc(-c2ccccn2)n1 ZINC000257216850 570113172 /nfs/dbraw/zinc/11/31/72/570113172.db2.gz CWISLMJLTIIJQC-VWLOTQADSA-N 1 2 474.590 3.181 40 0 JGABLO O=C(COc1ccc(C[NH+]2CCOCC2)cc1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 ZINC000257217421 570113356 /nfs/dbraw/zinc/11/33/56/570113356.db2.gz CYWANBYOEQGSHL-QHCPKHFHSA-N 1 2 479.556 3.109 40 0 JGABLO O=C(COc1ccc(C[NH+]2CCOCC2)cc1)N1CCC[C@H]1c1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000257217421 570113357 /nfs/dbraw/zinc/11/33/57/570113357.db2.gz CYWANBYOEQGSHL-QHCPKHFHSA-N 1 2 479.556 3.109 40 0 JGABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCC[C@@]2(CN(Cc3ccccc3)C(=O)CO2)CC1 ZINC000257223901 570115253 /nfs/dbraw/zinc/11/52/53/570115253.db2.gz DZKICIKZLHVFAN-MHZLTWQESA-N 1 2 458.562 3.355 40 0 JGABLO CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)Cc1csc(-c2cccnc2)n1 ZINC000257238607 570119785 /nfs/dbraw/zinc/11/97/85/570119785.db2.gz HLUIEMOQBUVDOT-VWLOTQADSA-N 1 2 474.590 3.181 40 0 JGABLO O=C(c1ccc(OCC[NH+]2CCOCC2)cc1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 ZINC000257244481 570121342 /nfs/dbraw/zinc/12/13/42/570121342.db2.gz ILNQEAOKAOESAJ-HSZRJFAPSA-N 1 2 479.556 3.223 40 0 JGABLO O=C(c1ccc(OCC[NH+]2CCOCC2)cc1)N1CCC[C@@H]1c1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000257244481 570121343 /nfs/dbraw/zinc/12/13/43/570121343.db2.gz ILNQEAOKAOESAJ-HSZRJFAPSA-N 1 2 479.556 3.223 40 0 JGABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCOC[C@H](Cc2cccc3occc32)C1 ZINC000257252816 570123980 /nfs/dbraw/zinc/12/39/80/570123980.db2.gz JWFDIIVRRNTUAN-OAQYLSRUSA-N 1 2 464.562 3.475 40 0 JGABLO Cc1ccccc1Oc1nccnc1C1CCN(C(=O)[C@H]2COCC[N@@H+]2C2CCOCC2)CC1 ZINC000257269154 570129426 /nfs/dbraw/zinc/12/94/26/570129426.db2.gz MOUQQUBPKWDCRM-JOCHJYFZSA-N 1 2 466.582 3.163 40 0 JGABLO Cc1ccccc1Oc1nccnc1C1CCN(C(=O)[C@H]2COCC[N@H+]2C2CCOCC2)CC1 ZINC000257269154 570129427 /nfs/dbraw/zinc/12/94/27/570129427.db2.gz MOUQQUBPKWDCRM-JOCHJYFZSA-N 1 2 466.582 3.163 40 0 JGABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCC[C@]2(CN(CCc3ccccc3)C(=O)CO2)CC1 ZINC000257291288 570135861 /nfs/dbraw/zinc/13/58/61/570135861.db2.gz QGJIDAVUEFEDRB-MUUNZHRXSA-N 1 2 472.589 3.398 40 0 JGABLO CC(=O)Nc1ccc2nc(NC(=O)C[N@@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)sc2c1 ZINC000257325765 570146270 /nfs/dbraw/zinc/14/62/70/570146270.db2.gz WUHPZVGAACEMDN-REWPJTCUSA-N 1 2 472.542 3.237 40 0 JGABLO CC(=O)Nc1ccc2nc(NC(=O)C[N@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)sc2c1 ZINC000257325765 570146271 /nfs/dbraw/zinc/14/62/71/570146271.db2.gz WUHPZVGAACEMDN-REWPJTCUSA-N 1 2 472.542 3.237 40 0 JGABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000261363971 570168176 /nfs/dbraw/zinc/16/81/76/570168176.db2.gz IUIOLNOOGBDAHF-QFIPXVFZSA-O 1 2 469.543 3.188 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC(C)=O)c(OC)c1 ZINC000261364039 570168444 /nfs/dbraw/zinc/16/84/44/570168444.db2.gz ZIWXMKPOVDZBSP-JOCHJYFZSA-O 1 2 467.527 3.096 40 0 JGABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000261365015 570168836 /nfs/dbraw/zinc/16/88/36/570168836.db2.gz PJORGUMGTUUJOG-JOCHJYFZSA-O 1 2 469.543 3.188 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000261365941 570169236 /nfs/dbraw/zinc/16/92/36/570169236.db2.gz WJJJZHVLXGBCJQ-JOCHJYFZSA-O 1 2 469.543 3.188 40 0 JGABLO COc1cc(Cl)c([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC ZINC000261366448 570169620 /nfs/dbraw/zinc/16/96/20/570169620.db2.gz ZUWSYALZVPXROZ-FQEVSTJZSA-O 1 2 459.935 3.443 40 0 JGABLO COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCCO)n2)cc1OC ZINC000329018781 570181921 /nfs/dbraw/zinc/18/19/21/570181921.db2.gz NSHDQLRHEFUIOU-UHFFFAOYSA-N 1 2 464.444 3.441 40 0 JGABLO O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCCCn1cc[nH+]c1 ZINC000408592856 570209570 /nfs/dbraw/zinc/20/95/70/570209570.db2.gz MEBGXDYSMDTGCM-UHFFFAOYSA-N 1 2 488.997 3.263 40 0 JGABLO CC1=C[C@@H](CNC(=O)NCc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+]1CCOCC1 ZINC000030879967 291494505 /nfs/dbraw/zinc/49/45/05/291494505.db2.gz FQHRWHOFCANQLA-SDHOMARFSA-N 1 2 470.658 3.179 40 0 biogenic,in-vitro JGABLO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3[nH+]c4ccccc4n3CC(C)C)CC2)cc1 ZINC000001370982 194105049 /nfs/dbraw/zinc/10/50/49/194105049.db2.gz KTVIGOVTFNKTKI-UHFFFAOYSA-N 1 2 455.584 3.162 40 0 JGABLO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1 ZINC000001357364 194101386 /nfs/dbraw/zinc/10/13/86/194101386.db2.gz XGUXPTUHDNCLKO-UHFFFAOYSA-N 1 2 482.953 3.139 40 0 JGABLO COc1ccc(Cn2nnnc2C[N@H+](Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCC2)cc1 ZINC000001375770 194110548 /nfs/dbraw/zinc/11/05/48/194110548.db2.gz OKMWJTKWWDTVQN-UHFFFAOYSA-N 1 2 488.548 3.245 40 0 JGABLO COc1ccc(Cn2nnnc2C[N@@H+](Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCC2)cc1 ZINC000001375770 194110550 /nfs/dbraw/zinc/11/05/50/194110550.db2.gz OKMWJTKWWDTVQN-UHFFFAOYSA-N 1 2 488.548 3.245 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@@H](c2nnnn2C(C)(C)C)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000057608709 195353662 /nfs/dbraw/zinc/35/36/62/195353662.db2.gz BIFIZDBXSRLSCJ-OAQYLSRUSA-N 1 2 466.586 3.251 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@H](c2nnnn2C(C)(C)C)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000057608705 195353694 /nfs/dbraw/zinc/35/36/94/195353694.db2.gz BIFIZDBXSRLSCJ-NRFANRHFSA-N 1 2 466.586 3.251 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641050 195355023 /nfs/dbraw/zinc/35/50/23/195355023.db2.gz OBUCIUYJJGOEGB-REWPJTCUSA-N 1 2 478.553 3.297 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641050 195355026 /nfs/dbraw/zinc/35/50/26/195355026.db2.gz OBUCIUYJJGOEGB-REWPJTCUSA-N 1 2 478.553 3.297 40 0 JGABLO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 ZINC000033670762 519759048 /nfs/dbraw/zinc/75/90/48/519759048.db2.gz VLGJOAPBJSCFFS-BQJUDKOJSA-N 1 2 452.894 3.100 40 0 JGABLO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 ZINC000033670762 519759049 /nfs/dbraw/zinc/75/90/49/519759049.db2.gz VLGJOAPBJSCFFS-BQJUDKOJSA-N 1 2 452.894 3.100 40 0 JGABLO CC1CC[NH+]([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000006148985 521034450 /nfs/dbraw/zinc/03/44/50/521034450.db2.gz YEEWYCFOOGTBBE-HSZRJFAPSA-N 1 2 458.522 3.113 40 0 JGABLO CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1Cl ZINC000016692418 521184671 /nfs/dbraw/zinc/18/46/71/521184671.db2.gz NGAYQYMVOPPNEL-JXMROGBWSA-N 1 2 492.041 3.217 40 0 JGABLO CCOc1ccc2ccccc2c1C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000016740350 521297754 /nfs/dbraw/zinc/29/77/54/521297754.db2.gz ABAYRRFNDGPURV-UHFFFAOYSA-N 1 2 453.564 3.427 40 0 JGABLO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC(=O)N(c3cccc(OC(F)(F)F)c3)C1=O)CC2 ZINC000022609418 523031165 /nfs/dbraw/zinc/03/11/65/523031165.db2.gz FHYKJBNLDSLGBB-QGZVFWFLSA-N 1 2 450.413 3.293 40 0 JGABLO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC(=O)N(c3cccc(OC(F)(F)F)c3)C1=O)CC2 ZINC000022609418 523031177 /nfs/dbraw/zinc/03/11/77/523031177.db2.gz FHYKJBNLDSLGBB-QGZVFWFLSA-N 1 2 450.413 3.293 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[NH+]2CCC(C)CC2)cc1 ZINC000006148947 524268669 /nfs/dbraw/zinc/26/86/69/524268669.db2.gz LKJVEDUODDEDMG-DEOSSOPVSA-N 1 2 488.548 3.122 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000044882375 525024716 /nfs/dbraw/zinc/02/47/16/525024716.db2.gz QEWMLFSOPGWVEV-UHFFFAOYSA-N 1 2 454.552 3.367 40 0 JGABLO O=C(c1ccc2c(=O)[nH]c3c(-c4ccccc4F)nnn3c2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021867390 526721179 /nfs/dbraw/zinc/72/11/79/526721179.db2.gz SMRVEJPUIOALKP-UHFFFAOYSA-N 1 2 469.480 3.147 40 0 JGABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3)cc2c1 ZINC000000884869 553823309 /nfs/dbraw/zinc/82/33/09/553823309.db2.gz VLWGZXDKCRAIIF-UHFFFAOYSA-N 1 2 466.607 3.376 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000000911326 553841595 /nfs/dbraw/zinc/84/15/95/553841595.db2.gz PYZGXJRJLBQFEV-MZNJEOGPSA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000000911326 553841598 /nfs/dbraw/zinc/84/15/98/553841598.db2.gz PYZGXJRJLBQFEV-MZNJEOGPSA-N 1 2 474.565 3.401 40 0 JGABLO C[C@@H]1CCC[N@@H+]([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283167 554526377 /nfs/dbraw/zinc/52/63/77/554526377.db2.gz BLIIILDESPQZPF-MWTRTKDXSA-N 1 2 458.522 3.113 40 0 JGABLO C[C@@H]1CCC[N@H+]([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283167 554526379 /nfs/dbraw/zinc/52/63/79/554526379.db2.gz BLIIILDESPQZPF-MWTRTKDXSA-N 1 2 458.522 3.113 40 0 JGABLO C[C@H]1CCC[N@@H+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283278 554526793 /nfs/dbraw/zinc/52/67/93/554526793.db2.gz FCTAXZFDHIZNLA-WNSKOXEYSA-N 1 2 476.512 3.252 40 0 JGABLO C[C@H]1CCC[N@H+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283278 554526794 /nfs/dbraw/zinc/52/67/94/554526794.db2.gz FCTAXZFDHIZNLA-WNSKOXEYSA-N 1 2 476.512 3.252 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](C(C)C)[N@H+](CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006301347 554529888 /nfs/dbraw/zinc/52/98/88/554529888.db2.gz UDSQSBZWMGXIEP-VWLOTQADSA-N 1 2 490.608 3.380 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](C(C)C)[N@@H+](CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006301347 554529893 /nfs/dbraw/zinc/52/98/93/554529893.db2.gz UDSQSBZWMGXIEP-VWLOTQADSA-N 1 2 490.608 3.380 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496015 555410427 /nfs/dbraw/zinc/41/04/27/555410427.db2.gz OMPCDOFADJGBGV-OAQYLSRUSA-N 1 2 450.543 3.108 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013496015 555410428 /nfs/dbraw/zinc/41/04/28/555410428.db2.gz OMPCDOFADJGBGV-OAQYLSRUSA-N 1 2 450.543 3.108 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500291 555438502 /nfs/dbraw/zinc/43/85/02/555438502.db2.gz LCDSPGRPQDAAAV-NRFANRHFSA-N 1 2 456.591 3.250 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500291 555438505 /nfs/dbraw/zinc/43/85/05/555438505.db2.gz LCDSPGRPQDAAAV-NRFANRHFSA-N 1 2 456.591 3.250 40 0 JGABLO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013500766 555444041 /nfs/dbraw/zinc/44/40/41/555444041.db2.gz HDOAQYPCBYVSGJ-OAQYLSRUSA-N 1 2 456.591 3.394 40 0 JGABLO CCC[C@H](c1nnnn1C(C)(C)C)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013500766 555444044 /nfs/dbraw/zinc/44/40/44/555444044.db2.gz HDOAQYPCBYVSGJ-OAQYLSRUSA-N 1 2 456.591 3.394 40 0 JGABLO Cc1cccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c12 ZINC000020081624 555630531 /nfs/dbraw/zinc/63/05/31/555630531.db2.gz UNPVNUMJJWMVAG-HSZRJFAPSA-N 1 2 458.566 3.247 40 0 JGABLO Cc1cccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c12 ZINC000020081624 555630533 /nfs/dbraw/zinc/63/05/33/555630533.db2.gz UNPVNUMJJWMVAG-HSZRJFAPSA-N 1 2 458.566 3.247 40 0 JGABLO COc1cc2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC ZINC000020109234 555645314 /nfs/dbraw/zinc/64/53/14/555645314.db2.gz WMORJZMCIBGIOE-UHFFFAOYSA-N 1 2 484.528 3.051 40 0 JGABLO CC(C)(C)n1nnnc1[C@@H](c1ccc(F)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020139360 555662791 /nfs/dbraw/zinc/66/27/91/555662791.db2.gz OMXXBCWVGRQLDT-JOCHJYFZSA-N 1 2 452.534 3.203 40 0 JGABLO COc1ccccc1[C@H]1CC(=O)c2cnc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc2C1 ZINC000020555711 555807810 /nfs/dbraw/zinc/80/78/10/555807810.db2.gz YCCVBCSZRZTIDM-LJQANCHMSA-N 1 2 472.545 3.449 40 0 JGABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccc(N(C)C)cc1 ZINC000015676488 555937895 /nfs/dbraw/zinc/93/78/95/555937895.db2.gz JXRIXJHQKHNAAM-NRFANRHFSA-N 1 2 452.942 3.391 40 0 biogenic,in-vitro JGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3)cc2c1 ZINC000026099512 556240917 /nfs/dbraw/zinc/24/09/17/556240917.db2.gz QALKZKWXRYLJPJ-UHFFFAOYSA-N 1 2 466.607 3.458 40 0 JGABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 ZINC000026100326 556241159 /nfs/dbraw/zinc/24/11/59/556241159.db2.gz DBQVIVQLTAATAG-UHFFFAOYSA-N 1 2 450.608 3.045 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000019221042 556335358 /nfs/dbraw/zinc/33/53/58/556335358.db2.gz WDGJVQHYSZDWSP-QHCPKHFHSA-N 1 2 458.566 3.247 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000019221042 556335359 /nfs/dbraw/zinc/33/53/59/556335359.db2.gz WDGJVQHYSZDWSP-QHCPKHFHSA-N 1 2 458.566 3.247 40 0 JGABLO O=C(c1ccc(Br)cc1)[C@@H]([C@@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019364963 556345751 /nfs/dbraw/zinc/34/57/51/556345751.db2.gz XVUNOWUMMAEDOT-FGZHOGPDSA-N 1 2 459.384 3.406 40 0 JGABLO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000029714543 556355682 /nfs/dbraw/zinc/35/56/82/556355682.db2.gz JPUFVCXSKHHZDX-UHFFFAOYSA-N 1 2 471.604 3.311 40 0 JGABLO CN1C(=O)N(C)C(=O)C2(Cc3cc4cc5c(cc4[nH+]c3N3[C@@H]4C[C@@](C)(CC(C)(C)C4)[C@H]32)OCO5)C1=O ZINC000036369730 569773238 /nfs/dbraw/zinc/77/32/38/569773238.db2.gz SGCBAMJSWCCIHN-ZJEXDUHMSA-N 1 2 490.560 3.330 40 0 JGABLO Cc1nn(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)c12 ZINC000036611882 569777719 /nfs/dbraw/zinc/77/77/19/569777719.db2.gz ZDPUUWWMZSYVOM-UHFFFAOYSA-N 1 2 463.973 3.289 40 0 JGABLO O=C([C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000101748187 569803602 /nfs/dbraw/zinc/80/36/02/569803602.db2.gz BLTIYAQRIMGPPY-FTVAPRHHSA-N 1 2 471.605 3.456 40 0 JGABLO O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000038756513 569807285 /nfs/dbraw/zinc/80/72/85/569807285.db2.gz GJEMJVKMLAIOLU-UHFFFAOYSA-N 1 2 457.596 3.336 40 0 JGABLO O=C([C@H]1CC[C@H](Cn2cnc3ccccc3c2=O)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000102674309 569815522 /nfs/dbraw/zinc/81/55/22/569815522.db2.gz RVRYBMKSLZBNPY-GRGXKFILSA-N 1 2 488.588 3.276 40 0 JGABLO COC(=O)[C@@H]1[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103522152 569835705 /nfs/dbraw/zinc/83/57/05/569835705.db2.gz BIPPHLSJYQCISK-OKYOBFRVSA-N 1 2 453.292 3.138 40 0 JGABLO COC(=O)[C@@H]1[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103522152 569835707 /nfs/dbraw/zinc/83/57/07/569835707.db2.gz BIPPHLSJYQCISK-OKYOBFRVSA-N 1 2 453.292 3.138 40 0 JGABLO CCOc1ccc(C[N@H+](C[C@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000105593778 569853166 /nfs/dbraw/zinc/85/31/66/569853166.db2.gz HUUOIGQFSQXBIP-PMACEKPBSA-N 1 2 453.988 3.168 40 0 JGABLO CCOc1ccc(C[N@@H+](C[C@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000105593778 569853167 /nfs/dbraw/zinc/85/31/67/569853167.db2.gz HUUOIGQFSQXBIP-PMACEKPBSA-N 1 2 453.988 3.168 40 0 JGABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl ZINC000222805105 569891538 /nfs/dbraw/zinc/89/15/38/569891538.db2.gz WQFXICZIQJBWLQ-GOSISDBHSA-N 1 2 494.419 3.238 40 0 JGABLO Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223151475 569901206 /nfs/dbraw/zinc/90/12/06/569901206.db2.gz ZJUBVSJPZKIXTH-PKTZIBPZSA-N 1 2 451.571 3.316 40 0 JGABLO COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223153111 569901311 /nfs/dbraw/zinc/90/13/11/569901311.db2.gz YYWOECRZTOJZNB-ZEQRLZLVSA-N 1 2 463.607 3.186 40 0 JGABLO COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223152743 569901330 /nfs/dbraw/zinc/90/13/30/569901330.db2.gz QAEBSWMKDLISLC-RPWUZVMVSA-N 1 2 463.607 3.186 40 0 JGABLO COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223166621 569901789 /nfs/dbraw/zinc/90/17/89/569901789.db2.gz VAINGTJQIODXKX-BJKOFHAPSA-N 1 2 492.601 3.433 40 0 JGABLO COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223166686 569901791 /nfs/dbraw/zinc/90/17/91/569901791.db2.gz VAINGTJQIODXKX-ZEQRLZLVSA-N 1 2 492.601 3.433 40 0 JGABLO Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)nc1 ZINC000223172480 569901962 /nfs/dbraw/zinc/90/19/62/569901962.db2.gz FTFPBHPXUHHNNE-BJKOFHAPSA-N 1 2 462.623 3.271 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1CCC[NH+]1CCOCC1 ZINC000223198840 569903157 /nfs/dbraw/zinc/90/31/57/569903157.db2.gz ZCTKWZUPVHSJLW-RPWUZVMVSA-N 1 2 462.623 3.021 40 0 JGABLO CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223200098 569903195 /nfs/dbraw/zinc/90/31/95/569903195.db2.gz XFKWLAGEPIRZSR-DEOSSOPVSA-N 1 2 455.574 3.014 40 0 JGABLO O=C(Cc1ccccc1)N(Cc1ccccc1)[C@@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223354693 569908417 /nfs/dbraw/zinc/90/84/17/569908417.db2.gz NWSOXMGHIXUFRS-MUUNZHRXSA-N 1 2 471.601 3.448 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3cccc4ccccc43)c2)CC1 ZINC000223560709 569916067 /nfs/dbraw/zinc/91/60/67/569916067.db2.gz CMXMNTFWGCOOMN-UHFFFAOYSA-N 1 2 488.009 3.238 40 0 JGABLO Cc1[nH+]ccn1-c1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000224752131 569955999 /nfs/dbraw/zinc/95/59/99/569955999.db2.gz UTCLVABXNUVXOW-UHFFFAOYSA-N 1 2 468.564 3.071 40 0 JGABLO Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408597810 569967690 /nfs/dbraw/zinc/96/76/90/569967690.db2.gz YLDDBHYDCWNSKM-JXMROGBWSA-N 1 2 483.634 3.016 40 0 JGABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2cccc(Br)c2)cc1 ZINC000408602941 569969807 /nfs/dbraw/zinc/96/98/07/569969807.db2.gz DHDQWMIDJMGHGA-UHFFFAOYSA-N 1 2 491.411 3.356 40 0 JGABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2Cl)c(C)c1 ZINC000408617806 569976385 /nfs/dbraw/zinc/97/63/85/569976385.db2.gz JUCIAQZRBCEWCF-UHFFFAOYSA-N 1 2 466.003 3.210 40 0 JGABLO CCc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000408618209 569976627 /nfs/dbraw/zinc/97/66/27/569976627.db2.gz DMRLCJXAPIPNOG-UHFFFAOYSA-N 1 2 470.595 3.164 40 0 JGABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccc(Br)cc2)cc1 ZINC000408629439 569981653 /nfs/dbraw/zinc/98/16/53/569981653.db2.gz BFHWYZMJJJNYEB-UHFFFAOYSA-N 1 2 491.411 3.356 40 0 JGABLO Cc1[nH+]ccn1-c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000225589739 570008066 /nfs/dbraw/zinc/00/80/66/570008066.db2.gz QYKVBGIJYNYWCE-UHFFFAOYSA-N 1 2 468.564 3.071 40 0 JGABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000229924398 570042312 /nfs/dbraw/zinc/04/23/12/570042312.db2.gz ZHZSLMADHRXPPU-CBUXHAPBSA-N 1 2 486.524 3.093 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000231642698 570046850 /nfs/dbraw/zinc/04/68/50/570046850.db2.gz NAYVQKHVALSQQO-ANAFOTAVSA-N 1 2 478.545 3.318 40 0 JGABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245230811 570056756 /nfs/dbraw/zinc/05/67/56/570056756.db2.gz ZHZSLMADHRXPPU-FLSMRUOLSA-N 1 2 486.524 3.093 40 0 JGABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500536 570102161 /nfs/dbraw/zinc/10/21/61/570102161.db2.gz VJPSAXQTNKNOAY-IFMALSPDSA-N 1 2 482.585 3.321 40 0 JGABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500536 570102162 /nfs/dbraw/zinc/10/21/62/570102162.db2.gz VJPSAXQTNKNOAY-IFMALSPDSA-N 1 2 482.585 3.321 40 0 JGABLO CC(=O)Nc1ccc2nc(NC(=O)C[N@@H+]3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)sc2c1 ZINC000257205332 570109398 /nfs/dbraw/zinc/10/93/98/570109398.db2.gz AYOJSRFGYHSUKP-REWPJTCUSA-N 1 2 472.542 3.237 40 0 JGABLO CC(=O)Nc1ccc2nc(NC(=O)C[N@H+]3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)sc2c1 ZINC000257205332 570109399 /nfs/dbraw/zinc/10/93/99/570109399.db2.gz AYOJSRFGYHSUKP-REWPJTCUSA-N 1 2 472.542 3.237 40 0 JGABLO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](CC(=O)Nc4ccc5nc(C)[nH]c5c4)C[C@@H]32)cc1 ZINC000257211081 570111474 /nfs/dbraw/zinc/11/14/74/570111474.db2.gz BXLKJPKQWMQOKR-TZBSWOFLSA-N 1 2 461.566 3.155 40 0 JGABLO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@@H+](CC(=O)Nc4ccc5nc(C)[nH]c5c4)C[C@@H]32)cc1 ZINC000257211081 570111475 /nfs/dbraw/zinc/11/14/75/570111475.db2.gz BXLKJPKQWMQOKR-TZBSWOFLSA-N 1 2 461.566 3.155 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(Oc4cccnc4)cc3)CC[N@@H+]2C)c1 ZINC000257211709 570111549 /nfs/dbraw/zinc/11/15/49/570111549.db2.gz CAASPDFNWHWPGB-DEOSSOPVSA-N 1 2 459.550 3.161 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(Oc4cccnc4)cc3)CC[N@H+]2C)c1 ZINC000257211709 570111550 /nfs/dbraw/zinc/11/15/50/570111550.db2.gz CAASPDFNWHWPGB-DEOSSOPVSA-N 1 2 459.550 3.161 40 0 JGABLO O=C(Nc1ccc2nccnc2c1)[C@@H]1C[N@H+](Cc2cccc(OCc3ccccn3)c2)CCO1 ZINC000257214936 570112640 /nfs/dbraw/zinc/11/26/40/570112640.db2.gz CNZPZKCXPLAHKK-VWLOTQADSA-N 1 2 455.518 3.443 40 0 JGABLO O=C(Nc1ccc2nccnc2c1)[C@@H]1C[N@@H+](Cc2cccc(OCc3ccccn3)c2)CCO1 ZINC000257214936 570112641 /nfs/dbraw/zinc/11/26/41/570112641.db2.gz CNZPZKCXPLAHKK-VWLOTQADSA-N 1 2 455.518 3.443 40 0 JGABLO CNC(=O)c1cccc([C@@H]2C[N@H+](Cc3ccccc3OCc3ccccn3)CCN2C(C)=O)c1 ZINC000257251983 570123752 /nfs/dbraw/zinc/12/37/52/570123752.db2.gz JTCUDTRFPFGCCZ-VWLOTQADSA-N 1 2 458.562 3.426 40 0 JGABLO CNC(=O)c1cccc([C@@H]2C[N@@H+](Cc3ccccc3OCc3ccccn3)CCN2C(C)=O)c1 ZINC000257251983 570123753 /nfs/dbraw/zinc/12/37/53/570123753.db2.gz JTCUDTRFPFGCCZ-VWLOTQADSA-N 1 2 458.562 3.426 40 0 JGABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCOC[C@@H](Cc2cccc3occc32)C1 ZINC000257252815 570124031 /nfs/dbraw/zinc/12/40/31/570124031.db2.gz JWFDIIVRRNTUAN-NRFANRHFSA-N 1 2 464.562 3.475 40 0 JGABLO Cc1cc2[nH]c(CCC(=O)N(C)C[C@@]3(O)CCN(c4cc(C)[nH+]c5ccncc54)C3)nc2c(C)c1 ZINC000257258875 570125871 /nfs/dbraw/zinc/12/58/71/570125871.db2.gz KVWHNZZLTLINTE-MHZLTWQESA-N 1 2 472.593 3.464 40 0 JGABLO CC(=O)Nc1ccc2nc(NC(=O)C[N@@H+]3CC[C@H](Oc4ccccc4)[C@@](C)(O)C3)sc2c1 ZINC000257259765 570126234 /nfs/dbraw/zinc/12/62/34/570126234.db2.gz KZWOPKYWWNCIBI-REWPJTCUSA-N 1 2 454.552 3.098 40 0 JGABLO CC(=O)Nc1ccc2nc(NC(=O)C[N@H+]3CC[C@H](Oc4ccccc4)[C@@](C)(O)C3)sc2c1 ZINC000257259765 570126236 /nfs/dbraw/zinc/12/62/36/570126236.db2.gz KZWOPKYWWNCIBI-REWPJTCUSA-N 1 2 454.552 3.098 40 0 JGABLO CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1CC[N@H+](CC(=O)Nc1cccc(C)c1C)C2 ZINC000257261756 570126907 /nfs/dbraw/zinc/12/69/07/570126907.db2.gz LIRROXZEYBIVGI-XSBVVTFOSA-N 1 2 462.594 3.042 40 0 JGABLO CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1CC[N@@H+](CC(=O)Nc1cccc(C)c1C)C2 ZINC000257261756 570126908 /nfs/dbraw/zinc/12/69/08/570126908.db2.gz LIRROXZEYBIVGI-XSBVVTFOSA-N 1 2 462.594 3.042 40 0 JGABLO O=C([C@H]1COCC[N@@H+]1C1CCOCC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257314339 570142859 /nfs/dbraw/zinc/14/28/59/570142859.db2.gz UWNPEUFEQNWNIG-FGZHOGPDSA-N 1 2 456.974 3.340 40 0 JGABLO O=C([C@H]1COCC[N@H+]1C1CCOCC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257314339 570142860 /nfs/dbraw/zinc/14/28/60/570142860.db2.gz UWNPEUFEQNWNIG-FGZHOGPDSA-N 1 2 456.974 3.340 40 0 JGABLO CCOC(=O)COc1ccccc1[C@@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261362505 570167565 /nfs/dbraw/zinc/16/75/65/570167565.db2.gz DNCVZSVOJVOFDS-HSZRJFAPSA-O 1 2 481.554 3.104 40 0 JGABLO CCC(=O)Oc1ccccc1[C@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261362278 570167588 /nfs/dbraw/zinc/16/75/88/570167588.db2.gz CPBIOFIKJZXEIL-QFIPXVFZSA-O 1 2 451.528 3.478 40 0 JGABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)[C@@H]2c1ccc2c(c1)OCO2 ZINC000261363069 570167692 /nfs/dbraw/zinc/16/76/92/570167692.db2.gz FUJSVEVISDKQNW-IBGZPJMESA-O 1 2 488.343 3.263 40 0 JGABLO CCC(=O)Oc1cccc([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1 ZINC000261364201 570168460 /nfs/dbraw/zinc/16/84/60/570168460.db2.gz JYRLXVRXDPVHQA-QFIPXVFZSA-O 1 2 451.528 3.478 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC(C)=O)c(OC(C)=O)c1 ZINC000261365861 570169193 /nfs/dbraw/zinc/16/91/93/570169193.db2.gz VXDWRJTWPUAFGT-HSZRJFAPSA-O 1 2 495.537 3.013 40 0 JGABLO COc1cc(Cl)c([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC ZINC000261366449 570169495 /nfs/dbraw/zinc/16/94/95/570169495.db2.gz ZUWSYALZVPXROZ-HXUWFJFHSA-O 1 2 459.935 3.443 40 0 JGABLO COC(=O)c1c(NC(=O)c2ccccc2I)sc2c1CC[N@H+](C)C2 ZINC000408563268 570202246 /nfs/dbraw/zinc/20/22/46/570202246.db2.gz KQQRYFAZANDXOD-UHFFFAOYSA-N 1 2 456.305 3.380 40 0 JGABLO COC(=O)c1c(NC(=O)c2ccccc2I)sc2c1CC[N@@H+](C)C2 ZINC000408563268 570202247 /nfs/dbraw/zinc/20/22/47/570202247.db2.gz KQQRYFAZANDXOD-UHFFFAOYSA-N 1 2 456.305 3.380 40 0 JGABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c(C)c1 ZINC000408578667 570206343 /nfs/dbraw/zinc/20/63/43/570206343.db2.gz LKSIGWMSMKHTMZ-NRFANRHFSA-N 1 2 489.576 3.077 40 0 JGABLO Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c1 ZINC000408578701 570206368 /nfs/dbraw/zinc/20/63/68/570206368.db2.gz LPQDTDBFZQTYPE-OAQYLSRUSA-N 1 2 489.576 3.077 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1Cc1ccccc1)C1CCCC1)OCCO3 ZINC000001373857 194107912 /nfs/dbraw/zinc/10/79/12/194107912.db2.gz GNAKOBGWPQRLEG-UHFFFAOYSA-N 1 2 472.549 3.279 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1Cc1ccccc1)C1CCCC1)OCCO3 ZINC000001373857 194107914 /nfs/dbraw/zinc/10/79/14/194107914.db2.gz GNAKOBGWPQRLEG-UHFFFAOYSA-N 1 2 472.549 3.279 40 0 JGABLO COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC ZINC000012712880 195095820 /nfs/dbraw/zinc/09/58/20/195095820.db2.gz AHVHTBLVPIZWFP-MZNJEOGPSA-N 1 2 474.565 3.401 40 0 JGABLO COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC ZINC000012712880 195095823 /nfs/dbraw/zinc/09/58/23/195095823.db2.gz AHVHTBLVPIZWFP-MZNJEOGPSA-N 1 2 474.565 3.401 40 0 JGABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[N@@H+]1CCC[C@@H](C)C1 ZINC000012713606 195096247 /nfs/dbraw/zinc/09/62/47/195096247.db2.gz BFGLMQOTXGGJHX-QVKFZJNVSA-N 1 2 452.559 3.252 40 0 JGABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[N@H+]1CCC[C@@H](C)C1 ZINC000012713606 195096250 /nfs/dbraw/zinc/09/62/50/195096250.db2.gz BFGLMQOTXGGJHX-QVKFZJNVSA-N 1 2 452.559 3.252 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@@H](c2nnnn2C(C)(C)CC)c2cc3cccc(C)c3[nH]c2=O)CC1 ZINC000057589715 195351884 /nfs/dbraw/zinc/35/18/84/195351884.db2.gz WWZGGVFZDBDOSG-OAQYLSRUSA-N 1 2 466.586 3.333 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641054 195355143 /nfs/dbraw/zinc/35/51/43/195355143.db2.gz OBUCIUYJJGOEGB-NZQKXSOJSA-N 1 2 478.553 3.297 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641054 195355146 /nfs/dbraw/zinc/35/51/46/195355146.db2.gz OBUCIUYJJGOEGB-NZQKXSOJSA-N 1 2 478.553 3.297 40 0 JGABLO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641333 195355389 /nfs/dbraw/zinc/35/53/89/195355389.db2.gz ZLOFQOKBHIXPKA-NRFANRHFSA-N 1 2 482.585 3.127 40 0 JGABLO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641333 195355390 /nfs/dbraw/zinc/35/53/90/195355390.db2.gz ZLOFQOKBHIXPKA-NRFANRHFSA-N 1 2 482.585 3.127 40 0 JGABLO CC1CC[NH+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000006148941 521037666 /nfs/dbraw/zinc/03/76/66/521037666.db2.gz HQOMDMGUGZWMPR-DEOSSOPVSA-N 1 2 490.539 3.295 40 0 JGABLO COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1OC ZINC000006148927 523057979 /nfs/dbraw/zinc/05/79/79/523057979.db2.gz IQNGQVDYSOVXJF-DEOSSOPVSA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1-n1cc[nH+]c1)S(C)(=O)=O ZINC000044902385 524216753 /nfs/dbraw/zinc/21/67/53/524216753.db2.gz MIWDBDQOVGIBLO-OAHLLOKOSA-N 1 2 462.959 3.005 40 0 JGABLO Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3-n3cc[nH+]c3)CC2)cc1 ZINC000022515232 524633136 /nfs/dbraw/zinc/63/31/36/524633136.db2.gz YKBWRMNOQNEIIU-UHFFFAOYSA-N 1 2 452.580 3.039 40 0 JGABLO COc1ccc(NC(=O)c2ccc(Cn3cc[nH+]c3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000044882146 524633265 /nfs/dbraw/zinc/63/32/65/524633265.db2.gz UUGKZZZAZSYOIT-UHFFFAOYSA-N 1 2 454.552 3.367 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc4ccccc4c3)CC2)c(C)c1 ZINC000019908863 525543977 /nfs/dbraw/zinc/54/39/77/525543977.db2.gz SATBLIRPDDFMIG-HSZRJFAPSA-N 1 2 454.592 3.203 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000022527984 526649124 /nfs/dbraw/zinc/64/91/24/526649124.db2.gz CQCYNNJSIHQKPM-UHFFFAOYSA-N 1 2 458.971 3.243 40 0 JGABLO CN1C(=O)N(C)C(=O)C2(Cc3cc4cc5c(cc4[nH+]c3N3[C@@H]2[C@@]2(C)C[C@@H]3CC(C)(C)C2)OCO5)C1=O ZINC000102819589 536320817 /nfs/dbraw/zinc/32/08/17/536320817.db2.gz SGCBAMJSWCCIHN-ORPQDFNRSA-N 1 2 490.560 3.330 40 0 JGABLO Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 ZINC000000875524 553812649 /nfs/dbraw/zinc/81/26/49/553812649.db2.gz BSRAGMMPAPKRMP-UHFFFAOYSA-N 1 2 478.662 3.396 40 0 JGABLO C[C@H]1CCC[N@@H+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000000913385 553842247 /nfs/dbraw/zinc/84/22/47/553842247.db2.gz BMAARXAEVBPOJS-UPCLLVRISA-N 1 2 490.539 3.295 40 0 JGABLO C[C@H]1CCC[N@H+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000000913385 553842251 /nfs/dbraw/zinc/84/22/51/553842251.db2.gz BMAARXAEVBPOJS-UPCLLVRISA-N 1 2 490.539 3.295 40 0 JGABLO CCOC(=O)c1ccccc1NC(=O)CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)n1C ZINC000000929956 553867743 /nfs/dbraw/zinc/86/77/43/553867743.db2.gz XXOPVHQIEQUERU-UHFFFAOYSA-N 1 2 464.551 3.384 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cccs2)N2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000001346098 553954948 /nfs/dbraw/zinc/95/49/48/553954948.db2.gz WBZLLDQYLMYVSP-QHCPKHFHSA-N 1 2 461.595 3.094 40 0 JGABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)[NH+]3CCCC3)cc2c1 ZINC000006197022 554518852 /nfs/dbraw/zinc/51/88/52/554518852.db2.gz VXLUADOPKSSEBB-HSZRJFAPSA-N 1 2 460.538 3.155 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[NH+]2CCCCCC2)cc1 ZINC000006239828 554520988 /nfs/dbraw/zinc/52/09/88/554520988.db2.gz IWWXLZYUAMZXGD-XMMPIXPASA-N 1 2 488.548 3.266 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCCCC1)OCO3 ZINC000006445520 554539968 /nfs/dbraw/zinc/53/99/68/554539968.db2.gz LXHJOUYBDVQZOM-JOCHJYFZSA-N 1 2 462.485 3.006 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495997 555410442 /nfs/dbraw/zinc/41/04/42/555410442.db2.gz SPYWHINCHUVBIN-XMMPIXPASA-N 1 2 476.581 3.216 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495997 555410443 /nfs/dbraw/zinc/41/04/43/555410443.db2.gz SPYWHINCHUVBIN-XMMPIXPASA-N 1 2 476.581 3.216 40 0 JGABLO CC(C)[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013500251 555438132 /nfs/dbraw/zinc/43/81/32/555438132.db2.gz RZTHVDNSDWKQBT-PGRDOPGGSA-N 1 2 482.585 3.377 40 0 JGABLO CC(C)[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013500251 555438133 /nfs/dbraw/zinc/43/81/33/555438133.db2.gz RZTHVDNSDWKQBT-PGRDOPGGSA-N 1 2 482.585 3.377 40 0 JGABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501006 555446278 /nfs/dbraw/zinc/44/62/78/555446278.db2.gz WAJUSMVOMSUUMY-OAQYLSRUSA-N 1 2 456.591 3.394 40 0 JGABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501006 555446279 /nfs/dbraw/zinc/44/62/79/555446279.db2.gz WAJUSMVOMSUUMY-OAQYLSRUSA-N 1 2 456.591 3.394 40 0 JGABLO CC(C)C[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013505159 555465816 /nfs/dbraw/zinc/46/58/16/555465816.db2.gz YNNKSMSIWQCPRE-OAQYLSRUSA-N 1 2 452.534 3.499 40 0 JGABLO Cc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000013570706 555509190 /nfs/dbraw/zinc/50/91/90/555509190.db2.gz GVVBIYWKUFTTPP-UHFFFAOYSA-N 1 2 494.617 3.139 40 0 JGABLO COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCCC[NH+]2CCOCC2)cc1Cl ZINC000013609717 555533139 /nfs/dbraw/zinc/53/31/39/555533139.db2.gz HHLUZGMOVMZAFS-UHFFFAOYSA-N 1 2 455.942 3.290 40 0 JGABLO COc1cc2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC ZINC000013658229 555555290 /nfs/dbraw/zinc/55/52/90/555555290.db2.gz WZCHJAMCZBQHNI-UHFFFAOYSA-N 1 2 484.528 3.051 40 0 JGABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)[N@H+](CC)Cc3ccccc3)cc2c1 ZINC000019973309 555575810 /nfs/dbraw/zinc/57/58/10/555575810.db2.gz KXCAQQCBFHWNRY-HSZRJFAPSA-N 1 2 462.554 3.171 40 0 JGABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)[N@@H+](CC)Cc3ccccc3)cc2c1 ZINC000019973309 555575815 /nfs/dbraw/zinc/57/58/15/555575815.db2.gz KXCAQQCBFHWNRY-HSZRJFAPSA-N 1 2 462.554 3.171 40 0 JGABLO Cc1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1-n1cnnn1 ZINC000020097899 555632835 /nfs/dbraw/zinc/63/28/35/555632835.db2.gz DDOXMIAGGKLWRF-UHFFFAOYSA-N 1 2 474.590 3.067 40 0 JGABLO CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000022232354 555891619 /nfs/dbraw/zinc/89/16/19/555891619.db2.gz VKYSEJMYMZXPHY-UHFFFAOYSA-N 1 2 476.986 3.088 40 0 JGABLO COc1ccccc1C[NH+]1CCN([C@@H](c2nnnn2C[C@@H]2CCCO2)c2ccc(C)cc2)CC1 ZINC000022928890 555980489 /nfs/dbraw/zinc/98/04/89/555980489.db2.gz WGRFPQYQGPWGAR-UKILVPOCSA-N 1 2 462.598 3.076 40 0 JGABLO Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](CC(C)C)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022929854 555982827 /nfs/dbraw/zinc/98/28/27/555982827.db2.gz YOIXFPHUNDKIKN-XMMPIXPASA-N 1 2 482.654 3.318 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccn4)nc4ccccc43)cc2)CC1 ZINC000016806068 556162055 /nfs/dbraw/zinc/16/20/55/556162055.db2.gz OLZJXPJSDVANGP-UHFFFAOYSA-N 1 2 487.585 3.485 40 0 JGABLO CSc1nnc([C@@H]2CCC[N@H+](CC(=O)Nc3ccccc3N3CCOCC3)C2)n1C(C)C ZINC000013119454 556331486 /nfs/dbraw/zinc/33/14/86/556331486.db2.gz ISHHPMUFGGIRHZ-GOSISDBHSA-N 1 2 458.632 3.236 40 0 JGABLO CSc1nnc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccccc3N3CCOCC3)C2)n1C(C)C ZINC000013119454 556331490 /nfs/dbraw/zinc/33/14/90/556331490.db2.gz ISHHPMUFGGIRHZ-GOSISDBHSA-N 1 2 458.632 3.236 40 0 JGABLO COC(=O)[C@@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000019237002 556337455 /nfs/dbraw/zinc/33/74/55/556337455.db2.gz AORBUQKCWPVNQK-SRCYTUNASA-N 1 2 480.586 3.313 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 ZINC000030758520 556374241 /nfs/dbraw/zinc/37/42/41/556374241.db2.gz FURYBDGBCGQUPH-UHFFFAOYSA-N 1 2 472.998 3.384 40 0 JGABLO O=C(c1cc2cc(Br)ccc2oc1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000031904084 556411063 /nfs/dbraw/zinc/41/10/63/556411063.db2.gz QIFDUGNOAPSQCI-UHFFFAOYSA-N 1 2 471.307 3.242 40 0 JGABLO NC(=O)C1CCN(c2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccccc4F)n3)cn2)CC1 ZINC000035425341 560080338 /nfs/dbraw/zinc/08/03/38/560080338.db2.gz SFOVNJBEOYYQLY-FQEVSTJZSA-N 1 2 450.518 3.310 40 0 biogenic,in-vitro JGABLO NC(=O)C1CCN(c2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccccc4F)n3)cn2)CC1 ZINC000035425341 560080340 /nfs/dbraw/zinc/08/03/40/560080340.db2.gz SFOVNJBEOYYQLY-FQEVSTJZSA-N 1 2 450.518 3.310 40 0 biogenic,in-vitro JGABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937376 569639122 /nfs/dbraw/zinc/63/91/22/569639122.db2.gz UUYLAUBBSVTDQT-YADHBBJMSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937376 569639123 /nfs/dbraw/zinc/63/91/23/569639123.db2.gz UUYLAUBBSVTDQT-YADHBBJMSA-N 1 2 468.602 3.036 40 0 JGABLO Cc1[nH+]c2ccccc2n1CC(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 ZINC000035312485 569680164 /nfs/dbraw/zinc/68/01/64/569680164.db2.gz DIFIJUISNMUNHH-UHFFFAOYSA-N 1 2 456.502 3.423 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2Cl)CC1 ZINC000222724217 569889531 /nfs/dbraw/zinc/88/95/31/569889531.db2.gz IOTDECBRPNVODL-UHFFFAOYSA-N 1 2 450.004 3.027 40 0 JGABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 ZINC000222844977 569892527 /nfs/dbraw/zinc/89/25/27/569892527.db2.gz DUVQCMIQNWMGSQ-FQEVSTJZSA-N 1 2 458.002 3.138 40 0 JGABLO CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc2c(c1)CCCC2 ZINC000223111753 569899726 /nfs/dbraw/zinc/89/97/26/569899726.db2.gz TVLOIRCXXPVJGK-XMMPIXPASA-N 1 2 455.624 3.383 40 0 JGABLO COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223167140 569901797 /nfs/dbraw/zinc/90/17/97/569901797.db2.gz YQNAZHNEGHTNAJ-BJKOFHAPSA-N 1 2 492.601 3.433 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1CCC[NH+]1CCOCC1 ZINC000223176483 569902152 /nfs/dbraw/zinc/90/21/52/569902152.db2.gz HWTZIDJNKQYBPY-ZEQRLZLVSA-N 1 2 462.623 3.021 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1CCC[NH+]1CCOCC1 ZINC000223176544 569902154 /nfs/dbraw/zinc/90/21/54/569902154.db2.gz HWTZIDJNKQYBPY-RPWUZVMVSA-N 1 2 462.623 3.021 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1CCC[NH+]1CCOCC1 ZINC000223198780 569903092 /nfs/dbraw/zinc/90/30/92/569903092.db2.gz ZCTKWZUPVHSJLW-ZEQRLZLVSA-N 1 2 462.623 3.021 40 0 JGABLO CCC1(CC)C[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c2ccccc2O1 ZINC000223897190 569926591 /nfs/dbraw/zinc/92/65/91/569926591.db2.gz OLOOZONQNNXSBJ-JOCHJYFZSA-N 1 2 471.623 3.435 40 0 JGABLO CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl)c1ccc(OC)c(C)c1 ZINC000224276388 569938944 /nfs/dbraw/zinc/93/89/44/569938944.db2.gz CNTLCLAXKALISH-OAQYLSRUSA-N 1 2 480.030 3.474 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2Cl)CC1 ZINC000224928943 569963771 /nfs/dbraw/zinc/96/37/71/569963771.db2.gz WUWWGPSQLBFUHD-UHFFFAOYSA-N 1 2 463.003 3.129 40 0 JGABLO CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000408602713 569969724 /nfs/dbraw/zinc/96/97/24/569969724.db2.gz IVBKPMLDIAXWGU-OAQYLSRUSA-N 1 2 493.629 3.296 40 0 JGABLO CCOc1ccccc1N(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccc(SC)cc1 ZINC000408617751 569976287 /nfs/dbraw/zinc/97/62/87/569976287.db2.gz JBSAROHKBHALQG-UHFFFAOYSA-N 1 2 488.635 3.406 40 0 JGABLO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2Cl)c1 ZINC000408620395 569977855 /nfs/dbraw/zinc/97/78/55/569977855.db2.gz JKLUUPZGZOYINC-UHFFFAOYSA-N 1 2 466.003 3.210 40 0 JGABLO Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCn2cc[nH+]c2)c(C)c1 ZINC000408621426 569978248 /nfs/dbraw/zinc/97/82/48/569978248.db2.gz MZVJWTSJWPPTAY-UHFFFAOYSA-N 1 2 468.623 3.248 40 0 JGABLO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCCn1cc[nH+]c1 ZINC000408621407 569978287 /nfs/dbraw/zinc/97/82/87/569978287.db2.gz OARGEAJSIDSGEZ-UHFFFAOYSA-N 1 2 491.411 3.043 40 0 JGABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1ccc(C)c(C)c1 ZINC000408622599 569978844 /nfs/dbraw/zinc/97/88/44/569978844.db2.gz PMHPKGHGELJEGV-UHFFFAOYSA-N 1 2 470.595 3.219 40 0 JGABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)C2CCCCC2)cc1Cl ZINC000408623421 569979196 /nfs/dbraw/zinc/97/91/96/569979196.db2.gz QPDBFCNNALNJFB-UHFFFAOYSA-N 1 2 469.007 3.075 40 0 JGABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1cc(C)cc(C)c1 ZINC000408624405 569979754 /nfs/dbraw/zinc/97/97/54/569979754.db2.gz UFJJRYLVEVJURM-UHFFFAOYSA-N 1 2 470.595 3.219 40 0 JGABLO Cc1ccc(N([C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1C ZINC000408625462 569980180 /nfs/dbraw/zinc/98/01/80/569980180.db2.gz VGNMCYZHXZCOLY-NJTIBFSMSA-N 1 2 455.624 3.316 40 0 JGABLO Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCCCn1cc[nH+]c1 ZINC000408674811 570009477 /nfs/dbraw/zinc/00/94/77/570009477.db2.gz CSVVWSDIUMJBCR-UHFFFAOYSA-N 1 2 462.959 3.231 40 0 JGABLO O=c1sc2cc(S(=O)(=O)NCCCn3cc[nH+]c3)ccc2n1Cc1ccc(Cl)cc1 ZINC000225790982 570021833 /nfs/dbraw/zinc/02/18/33/570021833.db2.gz KEEKBQUOTHYRHJ-UHFFFAOYSA-N 1 2 462.984 3.330 40 0 JGABLO O=C(CCc1nc(-c2cccc(Cl)c2)no1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000225809358 570022869 /nfs/dbraw/zinc/02/28/69/570022869.db2.gz CGHWNJFCVIUXBR-UHFFFAOYSA-N 1 2 454.914 3.396 40 0 JGABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000231644854 570046822 /nfs/dbraw/zinc/04/68/22/570046822.db2.gz AORBUQKCWPVNQK-PIXQIBFHSA-N 1 2 480.586 3.313 40 0 JGABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccncc1)CC2=O)NC1CC1 ZINC000253403214 570096915 /nfs/dbraw/zinc/09/69/15/570096915.db2.gz POPAFBMGIJEDAF-MCTKTUQPSA-N 1 2 474.605 3.166 40 0 JGABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccncc1)CC2=O)NC1CC1 ZINC000253403214 570096916 /nfs/dbraw/zinc/09/69/16/570096916.db2.gz POPAFBMGIJEDAF-MCTKTUQPSA-N 1 2 474.605 3.166 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500390 570101772 /nfs/dbraw/zinc/10/17/72/570101772.db2.gz JFRDHOVHFIKLKJ-NHCUHLMSSA-N 1 2 482.585 3.239 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500390 570101774 /nfs/dbraw/zinc/10/17/74/570101774.db2.gz JFRDHOVHFIKLKJ-NHCUHLMSSA-N 1 2 482.585 3.239 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500544 570102137 /nfs/dbraw/zinc/10/21/37/570102137.db2.gz VQUSPYSDSVKHGT-NQIIRXRSSA-N 1 2 492.536 3.429 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500544 570102138 /nfs/dbraw/zinc/10/21/38/570102138.db2.gz VQUSPYSDSVKHGT-NQIIRXRSSA-N 1 2 492.536 3.429 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500533 570102182 /nfs/dbraw/zinc/10/21/82/570102182.db2.gz VEKZUOVKBMGTHA-OFNKIYASSA-N 1 2 482.585 3.177 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500533 570102183 /nfs/dbraw/zinc/10/21/83/570102183.db2.gz VEKZUOVKBMGTHA-OFNKIYASSA-N 1 2 482.585 3.177 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccnc3Nc3ccc(OC)cc3)CC[N@@H+]2C)c1 ZINC000257199771 570107718 /nfs/dbraw/zinc/10/77/18/570107718.db2.gz AATLTZUWHKSQKU-QHCPKHFHSA-N 1 2 459.550 3.322 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccnc3Nc3ccc(OC)cc3)CC[N@H+]2C)c1 ZINC000257199771 570107719 /nfs/dbraw/zinc/10/77/19/570107719.db2.gz AATLTZUWHKSQKU-QHCPKHFHSA-N 1 2 459.550 3.322 40 0 JGABLO Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)C[N@H+](Cc3cccnc3)CCO2)cc(C)c1Cl ZINC000257203338 570108758 /nfs/dbraw/zinc/10/87/58/570108758.db2.gz APOVKJPOYUQYJF-SANMLTNESA-N 1 2 488.028 3.375 40 0 JGABLO Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)C[N@@H+](Cc3cccnc3)CCO2)cc(C)c1Cl ZINC000257203338 570108761 /nfs/dbraw/zinc/10/87/61/570108761.db2.gz APOVKJPOYUQYJF-SANMLTNESA-N 1 2 488.028 3.375 40 0 JGABLO Cc1[nH+]c2ccccc2n1CCC(=O)N(C)C[C@@]1(O)CCCN(c2ccnc3cccnc32)C1 ZINC000257203640 570109008 /nfs/dbraw/zinc/10/90/08/570109008.db2.gz AQYWYHISCASQBR-SANMLTNESA-N 1 2 458.566 3.168 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CC[N@@H+]2C)c1 ZINC000257223935 570115298 /nfs/dbraw/zinc/11/52/98/570115298.db2.gz DZPCNWMNOSAOTM-HSZRJFAPSA-N 1 2 459.550 3.322 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CC[N@H+]2C)c1 ZINC000257223935 570115299 /nfs/dbraw/zinc/11/52/99/570115299.db2.gz DZPCNWMNOSAOTM-HSZRJFAPSA-N 1 2 459.550 3.322 40 0 JGABLO Cc1ccc(N2C[C@@]3(CCCN(C(=O)c4cccc(-c5ccc(N)[nH+]c5)n4)CC3)OCC2=O)cc1 ZINC000257230353 570117099 /nfs/dbraw/zinc/11/70/99/570117099.db2.gz GBXYDBFPLKJDMS-MHZLTWQESA-N 1 2 471.561 3.463 40 0 JGABLO CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@](C)(c3cc(N)nc(C)[nH+]3)C2)CC1 ZINC000257238401 570119665 /nfs/dbraw/zinc/11/96/65/570119665.db2.gz HKVBTJMQAJWTLD-VWLOTQADSA-N 1 2 467.589 3.258 40 0 JGABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 ZINC000257247315 570122270 /nfs/dbraw/zinc/12/22/70/570122270.db2.gz IYKMTQMQAOGTIB-DEOSSOPVSA-N 1 2 461.006 3.435 40 0 JGABLO Cc1nn(C)cc1C[N@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 ZINC000257247315 570122271 /nfs/dbraw/zinc/12/22/71/570122271.db2.gz IYKMTQMQAOGTIB-DEOSSOPVSA-N 1 2 461.006 3.435 40 0 JGABLO Cc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)COc2ccc(CN3CCOCC3)cc2)n1 ZINC000257264006 570127682 /nfs/dbraw/zinc/12/76/82/570127682.db2.gz LSLBNPGQSJUBAX-DEOSSOPVSA-N 1 2 461.566 3.150 40 0 JGABLO CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)[N@@H+](Cc2cccc(OC[C@H]3CCCO3)c2)[C@H]1c1ccccc1 ZINC000257281031 570132967 /nfs/dbraw/zinc/13/29/67/570132967.db2.gz ONJADCRZGSIPQL-XPGKHFPBSA-N 1 2 465.594 3.153 40 0 JGABLO CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)[N@H+](Cc2cccc(OC[C@H]3CCCO3)c2)[C@H]1c1ccccc1 ZINC000257281031 570132968 /nfs/dbraw/zinc/13/29/68/570132968.db2.gz ONJADCRZGSIPQL-XPGKHFPBSA-N 1 2 465.594 3.153 40 0 JGABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCC[C@@]2(CN(CCc3ccccc3)C(=O)CO2)CC1 ZINC000257291289 570135853 /nfs/dbraw/zinc/13/58/53/570135853.db2.gz QGJIDAVUEFEDRB-NDEPHWFRSA-N 1 2 472.589 3.398 40 0 JGABLO CC(C)(C)C1CC[NH+]([C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCc2cc(=O)[nH]o2)CC1 ZINC000257292923 570136442 /nfs/dbraw/zinc/13/64/42/570136442.db2.gz QNMDINFGTYHKAE-ZLSIYFNSSA-N 1 2 489.588 3.276 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)CC[N@@H+]2C)c1 ZINC000257307509 570140596 /nfs/dbraw/zinc/14/05/96/570140596.db2.gz SYYLQOSEZVGUDW-RUZDIDTESA-N 1 2 457.578 3.491 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)CC[N@H+]2C)c1 ZINC000257307509 570140597 /nfs/dbraw/zinc/14/05/97/570140597.db2.gz SYYLQOSEZVGUDW-RUZDIDTESA-N 1 2 457.578 3.491 40 0 JGABLO O=C([C@H]1COCC[N@@H+]1C1CCOCC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257314338 570142863 /nfs/dbraw/zinc/14/28/63/570142863.db2.gz UWNPEUFEQNWNIG-FCHUYYIVSA-N 1 2 456.974 3.340 40 0 JGABLO O=C([C@H]1COCC[N@H+]1C1CCOCC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257314338 570142864 /nfs/dbraw/zinc/14/28/64/570142864.db2.gz UWNPEUFEQNWNIG-FCHUYYIVSA-N 1 2 456.974 3.340 40 0 JGABLO COc1ccc(-c2csc(NC(=O)C[NH+]3CCC4(CN(S(C)(=O)=O)C(C)(C)C4)CC3)n2)cc1 ZINC000257324984 570145906 /nfs/dbraw/zinc/14/59/06/570145906.db2.gz WQZXMGAMZVTOQY-UHFFFAOYSA-N 1 2 492.667 3.283 40 0 JGABLO CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1CC[N@H+](CC(=O)Nc1cccc3c1CCCC3)C2 ZINC000257328398 570147102 /nfs/dbraw/zinc/14/71/02/570147102.db2.gz XFLINIPSHMXDOV-MOZWKJSSSA-N 1 2 488.632 3.304 40 0 JGABLO CC(=O)N[C@]12CN(C(C)=O)[C@H](c3ccccc3)[C@H]1CC[N@@H+](CC(=O)Nc1cccc3c1CCCC3)C2 ZINC000257328398 570147103 /nfs/dbraw/zinc/14/71/03/570147103.db2.gz XFLINIPSHMXDOV-MOZWKJSSSA-N 1 2 488.632 3.304 40 0 JGABLO CCCc1[nH+]c2ccccc2n1CC(=O)N1CCOC[C@@]2(CN(c3ccc(F)cc3)C(=O)O2)C1 ZINC000257339607 570150266 /nfs/dbraw/zinc/15/02/66/570150266.db2.gz ZCLFPGWOKXRZDC-VWLOTQADSA-N 1 2 466.513 3.382 40 0 JGABLO COc1cc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)cc(OC)c1O ZINC000261362973 570167761 /nfs/dbraw/zinc/16/77/61/570167761.db2.gz OADCRJKVYMOKLN-KRWDZBQOSA-O 1 2 478.348 3.316 40 0 JGABLO COc1cc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(Cl)c1OC ZINC000261364852 570168707 /nfs/dbraw/zinc/16/87/07/570168707.db2.gz ODUKRJWHKURMKO-HXUWFJFHSA-O 1 2 459.935 3.443 40 0 JGABLO CCOc1cc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCC)n[n+]32)ccc1OC(C)=O ZINC000261365220 570168959 /nfs/dbraw/zinc/16/89/59/570168959.db2.gz QUTXPRWAFDHRTF-HSZRJFAPSA-O 1 2 481.554 3.486 40 0 JGABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000261365535 570169105 /nfs/dbraw/zinc/16/91/05/570169105.db2.gz SYZQIVCENGHRGP-OAQYLSRUSA-O 1 2 451.528 3.339 40 0 JGABLO COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)C1 ZINC000408589304 570208760 /nfs/dbraw/zinc/20/87/60/570208760.db2.gz DZQCPZTVWVENQJ-JHEAYKPVSA-N 1 2 497.661 3.262 40 0 JGABLO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408590073 570208949 /nfs/dbraw/zinc/20/89/49/570208949.db2.gz GWQMPLXCLQCFRM-OIHWHRODSA-N 1 2 471.598 3.084 40 0 JGABLO CCCNS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(Cl)c1 ZINC000408591542 570209273 /nfs/dbraw/zinc/20/92/73/570209273.db2.gz JMZSKYDHLSIPPE-RMKNXTFCSA-N 1 2 492.041 3.265 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](CCc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3 ZINC000001373976 194107830 /nfs/dbraw/zinc/10/78/30/194107830.db2.gz NASYMESDYCJOCQ-UHFFFAOYSA-N 1 2 498.543 3.172 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](CCc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3 ZINC000001373976 194107835 /nfs/dbraw/zinc/10/78/35/194107835.db2.gz NASYMESDYCJOCQ-UHFFFAOYSA-N 1 2 498.543 3.172 40 0 JGABLO COc1cc(OC)cc(C(=O)NC2CC[NH+](CC(=O)Nc3ccc(Br)cc3)CC2)c1 ZINC000012644421 195073183 /nfs/dbraw/zinc/07/31/83/195073183.db2.gz OHVYUORCNOZAHL-UHFFFAOYSA-N 1 2 476.371 3.299 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@@H](c2nnnn2C(C)(C)C)c2cc3cc(CC)ccc3[nH]c2=O)CC1 ZINC000057530770 195350544 /nfs/dbraw/zinc/35/05/44/195350544.db2.gz SZRAFWZIDNNQBY-OAQYLSRUSA-N 1 2 466.586 3.197 40 0 JGABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C[C@@H]1CCCO1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594617 195352108 /nfs/dbraw/zinc/35/21/08/195352108.db2.gz VDYGQYRQSATESL-URXFXBBRSA-N 1 2 474.565 3.314 40 0 JGABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C[C@@H]1CCCO1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594617 195352111 /nfs/dbraw/zinc/35/21/11/195352111.db2.gz VDYGQYRQSATESL-URXFXBBRSA-N 1 2 474.565 3.314 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@@H](c2nnnn2C(C)(C)C)c2cc3c(C)ccc(C)c3[nH]c2=O)CC1 ZINC000057608582 195353419 /nfs/dbraw/zinc/35/34/19/195353419.db2.gz QNDROUOWXICPPT-OAQYLSRUSA-N 1 2 466.586 3.251 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640858 195354772 /nfs/dbraw/zinc/35/47/72/195354772.db2.gz CXQBSZSHJMHUPM-JOCHJYFZSA-N 1 2 490.564 3.352 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640858 195354773 /nfs/dbraw/zinc/35/47/73/195354773.db2.gz CXQBSZSHJMHUPM-JOCHJYFZSA-N 1 2 490.564 3.352 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641095 195355167 /nfs/dbraw/zinc/35/51/67/195355167.db2.gz RUBVBXBPXCXEKW-NRFANRHFSA-N 1 2 468.583 3.385 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641095 195355169 /nfs/dbraw/zinc/35/51/69/195355169.db2.gz RUBVBXBPXCXEKW-NRFANRHFSA-N 1 2 468.583 3.385 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641072 195355225 /nfs/dbraw/zinc/35/52/25/195355225.db2.gz JKNGLKVIEGAITL-HSZRJFAPSA-N 1 2 480.544 3.462 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641072 195355226 /nfs/dbraw/zinc/35/52/26/195355226.db2.gz JKNGLKVIEGAITL-HSZRJFAPSA-N 1 2 480.544 3.462 40 0 JGABLO CC1CC[NH+]([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000006148943 521037322 /nfs/dbraw/zinc/03/73/22/521037322.db2.gz UJSFWEXZTGLPTR-DEOSSOPVSA-N 1 2 472.549 3.155 40 0 JGABLO CC1CC[NH+]([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000006148948 521037465 /nfs/dbraw/zinc/03/74/65/521037465.db2.gz YEEWYCFOOGTBBE-QHCPKHFHSA-N 1 2 458.522 3.113 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3C[C@H]3CCCO3)C3CCCC3)cc2c1 ZINC000006196747 521283621 /nfs/dbraw/zinc/28/36/21/521283621.db2.gz YRDZVCCSECHTPI-OAQYLSRUSA-N 1 2 452.559 3.037 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C[C@H]3CCCO3)C3CCCC3)cc2c1 ZINC000006196747 521283632 /nfs/dbraw/zinc/28/36/32/521283632.db2.gz YRDZVCCSECHTPI-OAQYLSRUSA-N 1 2 452.559 3.037 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3C[C@@H]3CCCO3)C3CCCC3)cc2c1 ZINC000006196743 521284130 /nfs/dbraw/zinc/28/41/30/521284130.db2.gz YRDZVCCSECHTPI-NRFANRHFSA-N 1 2 452.559 3.037 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C[C@@H]3CCCO3)C3CCCC3)cc2c1 ZINC000006196743 521284134 /nfs/dbraw/zinc/28/41/34/521284134.db2.gz YRDZVCCSECHTPI-NRFANRHFSA-N 1 2 452.559 3.037 40 0 JGABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000022797259 521373395 /nfs/dbraw/zinc/37/33/95/521373395.db2.gz NMQDZBBZKDDNAW-DEOSSOPVSA-N 1 2 495.672 3.500 40 0 JGABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@@H+](CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000022797259 521373400 /nfs/dbraw/zinc/37/34/00/521373400.db2.gz NMQDZBBZKDDNAW-DEOSSOPVSA-N 1 2 495.672 3.500 40 0 JGABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CC[NH+]1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000022797259 521373407 /nfs/dbraw/zinc/37/34/07/521373407.db2.gz NMQDZBBZKDDNAW-DEOSSOPVSA-N 1 2 495.672 3.500 40 0 JGABLO CNc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@H](c1ccco1)C2 ZINC000020503120 522685124 /nfs/dbraw/zinc/68/51/24/522685124.db2.gz YDHMTAXWRPUWLK-QGZVFWFLSA-N 1 2 461.522 3.075 40 0 JGABLO CC[C@H](c1nnnn1C(C)(C)C)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000022928264 522980692 /nfs/dbraw/zinc/98/06/92/522980692.db2.gz QKGNPYONOANFMT-JOCHJYFZSA-N 1 2 481.645 3.172 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006148971 524268056 /nfs/dbraw/zinc/26/80/56/524268056.db2.gz UUIYRXAUUXXZCX-XMMPIXPASA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1 ZINC000015441368 525343678 /nfs/dbraw/zinc/34/36/78/525343678.db2.gz GCDUPCVJUOPWHZ-NRFANRHFSA-N 1 2 485.585 3.291 40 0 JGABLO O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016450905 526965478 /nfs/dbraw/zinc/96/54/78/526965478.db2.gz YOKWCGWJDSSVMR-JXMROGBWSA-N 1 2 483.634 3.098 40 0 JGABLO Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)cc2c1 ZINC000000875517 553812712 /nfs/dbraw/zinc/81/27/12/553812712.db2.gz JOCDUUAVPYHJNM-UHFFFAOYSA-N 1 2 464.635 3.354 40 0 JGABLO Cc1ccccc1-n1ncc2c1nc[nH+]c2SCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000001346327 553955429 /nfs/dbraw/zinc/95/54/29/553955429.db2.gz HHEHUMYHJCLMNY-UHFFFAOYSA-N 1 2 482.591 3.105 40 0 JGABLO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495547 555408252 /nfs/dbraw/zinc/40/82/52/555408252.db2.gz QERZYBGWZRVMCH-PZJWPPBQSA-N 1 2 480.569 3.491 40 0 JGABLO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495547 555408254 /nfs/dbraw/zinc/40/82/54/555408254.db2.gz QERZYBGWZRVMCH-PZJWPPBQSA-N 1 2 480.569 3.491 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013496022 555410494 /nfs/dbraw/zinc/41/04/94/555410494.db2.gz ARMDVDZTPBRLNM-OAQYLSRUSA-N 1 2 456.591 3.394 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013496022 555410496 /nfs/dbraw/zinc/41/04/96/555410496.db2.gz ARMDVDZTPBRLNM-OAQYLSRUSA-N 1 2 456.591 3.394 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013499678 555434362 /nfs/dbraw/zinc/43/43/62/555434362.db2.gz SGAIOHAAJQPJOY-UNMCSNQZSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013499678 555434366 /nfs/dbraw/zinc/43/43/66/555434366.db2.gz SGAIOHAAJQPJOY-UNMCSNQZSA-N 1 2 468.602 3.036 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCO)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 ZINC000013500532 555441121 /nfs/dbraw/zinc/44/11/21/555441121.db2.gz WECJMKMCLDDAAL-DEOSSOPVSA-N 1 2 494.571 3.292 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCO)[C@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 ZINC000013500532 555441124 /nfs/dbraw/zinc/44/11/24/555441124.db2.gz WECJMKMCLDDAAL-DEOSSOPVSA-N 1 2 494.571 3.292 40 0 JGABLO Cc1cccc2cc(C[N@@H+](CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 ZINC000013500541 555441420 /nfs/dbraw/zinc/44/14/20/555441420.db2.gz YKZFQJANINELRL-DEOSSOPVSA-N 1 2 460.582 3.453 40 0 JGABLO Cc1cccc2cc(C[N@H+](CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 ZINC000013500541 555441421 /nfs/dbraw/zinc/44/14/21/555441421.db2.gz YKZFQJANINELRL-DEOSSOPVSA-N 1 2 460.582 3.453 40 0 JGABLO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013501017 555446421 /nfs/dbraw/zinc/44/64/21/555446421.db2.gz KRAQGYZQCSPCKE-NRFANRHFSA-N 1 2 450.543 3.190 40 0 JGABLO CCC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013501017 555446424 /nfs/dbraw/zinc/44/64/24/555446424.db2.gz KRAQGYZQCSPCKE-NRFANRHFSA-N 1 2 450.543 3.190 40 0 JGABLO CC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013505537 555466847 /nfs/dbraw/zinc/46/68/47/555466847.db2.gz URKAFBSFXMMWGB-OAQYLSRUSA-N 1 2 454.550 3.345 40 0 JGABLO Cc1cccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 ZINC000013570776 555509159 /nfs/dbraw/zinc/50/91/59/555509159.db2.gz NNIDQVUFYPAEBG-UHFFFAOYSA-N 1 2 480.590 3.096 40 0 JGABLO Cc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000013678863 555570145 /nfs/dbraw/zinc/57/01/45/555570145.db2.gz MPZGYWPDHLLMLO-UHFFFAOYSA-N 1 2 493.585 3.483 40 0 JGABLO COc1ccc([C@@H]2NC3=[NH+]CN(Cc4cccnc4)CN3c3nc4ccccc4n32)c(OC)c1 ZINC000019960374 555572349 /nfs/dbraw/zinc/57/23/49/555572349.db2.gz BSTRBRSVSJTQMD-HSZRJFAPSA-N 1 2 455.522 3.192 40 0 JGABLO C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(CC[NH+]2CCOCC2)n1-c1ccc(F)cc1 ZINC000019972760 555574419 /nfs/dbraw/zinc/57/44/19/555574419.db2.gz RPMZBBRIAMASOV-SFHVURJKSA-N 1 2 481.597 3.351 40 0 JGABLO Nc1nc(N2CCCCC2)[nH+]c2c1[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 ZINC000019974117 555576251 /nfs/dbraw/zinc/57/62/51/555576251.db2.gz ISABGRIEAGVBHY-CYBMUJFWSA-N 1 2 450.421 3.012 40 0 JGABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccc(OC)cc3)cc2c1 ZINC000020109208 555644954 /nfs/dbraw/zinc/64/49/54/555644954.db2.gz CMHDJTJKHCYQTR-UHFFFAOYSA-N 1 2 464.566 3.465 40 0 JGABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000020150589 555666668 /nfs/dbraw/zinc/66/66/68/555666668.db2.gz CVSIBQILJRLHST-UECWXEIQSA-N 1 2 456.539 3.249 40 0 JGABLO Cc1cccc2cc(C[N@@H+](CCN3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000022928420 555978955 /nfs/dbraw/zinc/97/89/55/555978955.db2.gz UMZLROHVQDEQLD-QHCPKHFHSA-N 1 2 481.645 3.110 40 0 JGABLO Cc1cccc2cc(C[N@H+](CCN3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000022928420 555978956 /nfs/dbraw/zinc/97/89/56/555978956.db2.gz UMZLROHVQDEQLD-QHCPKHFHSA-N 1 2 481.645 3.110 40 0 JGABLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000022928420 555978957 /nfs/dbraw/zinc/97/89/57/555978957.db2.gz UMZLROHVQDEQLD-QHCPKHFHSA-N 1 2 481.645 3.110 40 0 JGABLO Cc1cccc2cc(C[N@@H+](CCN3CCOCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000022928425 555979013 /nfs/dbraw/zinc/97/90/13/555979013.db2.gz GTFNUDPKEBZVSB-VWLOTQADSA-N 1 2 493.656 3.470 40 0 JGABLO Cc1cccc2cc(C[N@H+](CCN3CCOCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000022928425 555979017 /nfs/dbraw/zinc/97/90/17/555979017.db2.gz GTFNUDPKEBZVSB-VWLOTQADSA-N 1 2 493.656 3.470 40 0 JGABLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000022928425 555979021 /nfs/dbraw/zinc/97/90/21/555979021.db2.gz GTFNUDPKEBZVSB-VWLOTQADSA-N 1 2 493.656 3.470 40 0 JGABLO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1cccc(I)c1 ZINC000016399208 556137432 /nfs/dbraw/zinc/13/74/32/556137432.db2.gz BCQGMLFXRARIHW-UHFFFAOYSA-N 1 2 481.359 3.250 40 0 JGABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000019529638 556352382 /nfs/dbraw/zinc/35/23/82/556352382.db2.gz ZHZSLMADHRXPPU-HXFQDRMMSA-N 1 2 486.524 3.093 40 0 JGABLO O=C(C[C@H]1C(=O)N(CCCn2cc[nH+]c2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 ZINC000019819499 556388022 /nfs/dbraw/zinc/38/80/22/556388022.db2.gz XPRHRGNVGWTUCU-FQEVSTJZSA-N 1 2 472.505 3.011 40 0 JGABLO COC(=O)c1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000019825660 556396661 /nfs/dbraw/zinc/39/66/61/556396661.db2.gz YFYIVLRJSQKAFV-UHFFFAOYSA-N 1 2 494.617 3.154 40 0 JGABLO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2CCC[C@@H]32)cc1 ZINC000095482732 569724961 /nfs/dbraw/zinc/72/49/61/569724961.db2.gz VLGJOAPBJSCFFS-BURNTYAHSA-N 1 2 452.894 3.100 40 0 JGABLO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2CCC[C@@H]32)cc1 ZINC000095482732 569724962 /nfs/dbraw/zinc/72/49/62/569724962.db2.gz VLGJOAPBJSCFFS-BURNTYAHSA-N 1 2 452.894 3.100 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)cc2)CC1 ZINC000222666359 569888016 /nfs/dbraw/zinc/88/80/16/569888016.db2.gz MRYSZERZCZKIJA-UHFFFAOYSA-N 1 2 492.026 3.188 40 0 JGABLO COc1ccccc1N(CCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(C)(=O)=O ZINC000222935908 569894886 /nfs/dbraw/zinc/89/48/86/569894886.db2.gz YFLYKLMRHYMINO-XYOKQWHBSA-N 1 2 471.623 3.099 40 0 JGABLO COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223132202 569900546 /nfs/dbraw/zinc/90/05/46/569900546.db2.gz OMNRXAWMCFKLTC-RPWUZVMVSA-N 1 2 463.607 3.186 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1CC[NH+]1CCOCC1 ZINC000223155363 569901394 /nfs/dbraw/zinc/90/13/94/569901394.db2.gz ATMWBZPWOUFOEA-VXKWHMMOSA-N 1 2 469.014 3.225 40 0 JGABLO COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223166829 569901735 /nfs/dbraw/zinc/90/17/35/569901735.db2.gz ZQWXAIPCVDDGBL-RPWUZVMVSA-N 1 2 492.601 3.433 40 0 JGABLO COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223166561 569901766 /nfs/dbraw/zinc/90/17/66/569901766.db2.gz VAINGTJQIODXKX-RPWUZVMVSA-N 1 2 492.601 3.433 40 0 JGABLO Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)nc1 ZINC000223172536 569902026 /nfs/dbraw/zinc/90/20/26/569902026.db2.gz FTFPBHPXUHHNNE-ZEQRLZLVSA-N 1 2 462.623 3.271 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1CCC[NH+]1CCOCC1 ZINC000223176409 569902118 /nfs/dbraw/zinc/90/21/18/569902118.db2.gz HWTZIDJNKQYBPY-DNQXCXABSA-N 1 2 462.623 3.021 40 0 JGABLO C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc2c(c1)CCC2 ZINC000223233252 569904340 /nfs/dbraw/zinc/90/43/40/569904340.db2.gz OFOGFUYMTFYVPO-INIZCTEOSA-N 1 2 462.015 3.256 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000224405080 569943571 /nfs/dbraw/zinc/94/35/71/569943571.db2.gz MJUFBRFHWVHMFJ-UHFFFAOYSA-N 1 2 492.026 3.355 40 0 JGABLO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)c(Cl)c2)cc1 ZINC000408594736 569965781 /nfs/dbraw/zinc/96/57/81/569965781.db2.gz QMYFGLYZQYZHML-UHFFFAOYSA-N 1 2 462.959 3.231 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)CC1 ZINC000224970556 569966106 /nfs/dbraw/zinc/96/61/06/569966106.db2.gz UUNBPSCKPQYZFH-UHFFFAOYSA-N 1 2 456.612 3.006 40 0 JGABLO Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(I)c1 ZINC000225015193 569969324 /nfs/dbraw/zinc/96/93/24/569969324.db2.gz WNZXFMIMYOVIAN-UHFFFAOYSA-N 1 2 464.303 3.286 40 0 JGABLO O=C(NCC[NH+]1CCOCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000408615506 569974832 /nfs/dbraw/zinc/97/48/32/569974832.db2.gz BCOGACUSFSEYTR-UHFFFAOYSA-N 1 2 479.602 3.144 40 0 JGABLO CCOc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000408618234 569976679 /nfs/dbraw/zinc/97/66/79/569976679.db2.gz DRAXQDINBSSAQH-UHFFFAOYSA-N 1 2 486.594 3.001 40 0 JGABLO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 ZINC000225800894 570022308 /nfs/dbraw/zinc/02/23/08/570022308.db2.gz MNGVEVAZDWOJQP-UHFFFAOYSA-N 1 2 452.001 3.091 40 0 JGABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000245229547 570056049 /nfs/dbraw/zinc/05/60/49/570056049.db2.gz AORBUQKCWPVNQK-UXGLMHHASA-N 1 2 480.586 3.313 40 0 JGABLO CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccccn1)CC2=O ZINC000253404947 570097063 /nfs/dbraw/zinc/09/70/63/570097063.db2.gz RNIOZSUDFHNWMH-IKUOTUDNSA-N 1 2 476.621 3.412 40 0 JGABLO CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccccn1)CC2=O ZINC000253404947 570097065 /nfs/dbraw/zinc/09/70/65/570097065.db2.gz RNIOZSUDFHNWMH-IKUOTUDNSA-N 1 2 476.621 3.412 40 0 JGABLO CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1cccnc1)CC2=O ZINC000253409284 570097437 /nfs/dbraw/zinc/09/74/37/570097437.db2.gz ZYALKFNQVKUPDH-UBDFVBARSA-N 1 2 476.621 3.412 40 0 JGABLO CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1cccnc1)CC2=O ZINC000253409284 570097439 /nfs/dbraw/zinc/09/74/39/570097439.db2.gz ZYALKFNQVKUPDH-UBDFVBARSA-N 1 2 476.621 3.412 40 0 JGABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500537 570102167 /nfs/dbraw/zinc/10/21/67/570102167.db2.gz VJPSAXQTNKNOAY-IRLDBZIGSA-N 1 2 482.585 3.321 40 0 JGABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500537 570102168 /nfs/dbraw/zinc/10/21/68/570102168.db2.gz VJPSAXQTNKNOAY-IRLDBZIGSA-N 1 2 482.585 3.321 40 0 JGABLO COc1ccccc1[C@H]1CN(C(=O)c2ccccc2C[NH+]2CCOCC2)C[C@@]12CCCCC(=O)N2 ZINC000257222173 570114773 /nfs/dbraw/zinc/11/47/73/570114773.db2.gz DSFIKRZFOQQNGX-YWEHKCAJSA-N 1 2 477.605 3.196 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CC[N@@H+]2C)c1 ZINC000257223936 570115276 /nfs/dbraw/zinc/11/52/76/570115276.db2.gz DZPCNWMNOSAOTM-QHCPKHFHSA-N 1 2 459.550 3.322 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CC[N@H+]2C)c1 ZINC000257223936 570115277 /nfs/dbraw/zinc/11/52/77/570115277.db2.gz DZPCNWMNOSAOTM-QHCPKHFHSA-N 1 2 459.550 3.322 40 0 JGABLO O=C(C[N@H+]1C[C@@H](c2cc(F)cc(F)c2)[C@]2(C1)CCCCC(=O)N2)NCCc1nc2ccccc2[nH]1 ZINC000257231266 570117360 /nfs/dbraw/zinc/11/73/60/570117360.db2.gz GFZIJHLFPNJHNM-RXFWQSSRSA-N 1 2 481.547 3.028 40 0 JGABLO O=C(C[N@@H+]1C[C@@H](c2cc(F)cc(F)c2)[C@]2(C1)CCCCC(=O)N2)NCCc1nc2ccccc2[nH]1 ZINC000257231266 570117361 /nfs/dbraw/zinc/11/73/61/570117361.db2.gz GFZIJHLFPNJHNM-RXFWQSSRSA-N 1 2 481.547 3.028 40 0 JGABLO Cc1cc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5nccn5n4)C3)c2)nc(C)[nH+]1 ZINC000257295655 570137057 /nfs/dbraw/zinc/13/70/57/570137057.db2.gz QZHXDEPBAJZFLC-IBGZPJMESA-N 1 2 457.538 3.211 40 0 JGABLO CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000257300063 570138526 /nfs/dbraw/zinc/13/85/26/570138526.db2.gz RSSYITCFWNYKDB-AZOUXBGGSA-N 1 2 471.573 3.422 40 0 JGABLO C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3ccc(OCC[NH+]4CCOCC4)cc3)[C@H]1CCCC(=O)N2 ZINC000257318982 570144190 /nfs/dbraw/zinc/14/41/90/570144190.db2.gz VQERHCCEYXTSMV-AZIXZEHSSA-N 1 2 491.632 3.282 40 0 JGABLO Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)c3ccc(C[NH+]4CCOCC4)cc3)CC2)cn1 ZINC000257319509 570144337 /nfs/dbraw/zinc/14/43/37/570144337.db2.gz VSWBYIPHXMRWOP-SANMLTNESA-N 1 2 491.636 3.164 40 0 JGABLO CC1(C)CCC2(CC[NH+](CC(=O)Nc3ccc(OC(F)F)cc3)CC2)CN1S(C)(=O)=O ZINC000257329103 570147200 /nfs/dbraw/zinc/14/72/00/570147200.db2.gz XIKSVPMNKABALV-UHFFFAOYSA-N 1 2 459.559 3.143 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OCc4ccccn4)c(OC)c3)CC[N@@H+]2C)c1 ZINC000257334551 570148817 /nfs/dbraw/zinc/14/88/17/570148817.db2.gz YGKOBQDGLFVDBU-QHCPKHFHSA-N 1 2 474.561 3.158 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OCc4ccccn4)c(OC)c3)CC[N@H+]2C)c1 ZINC000257334551 570148818 /nfs/dbraw/zinc/14/88/18/570148818.db2.gz YGKOBQDGLFVDBU-QHCPKHFHSA-N 1 2 474.561 3.158 40 0 JGABLO CCCc1[nH+]c2ccccc2n1CC(=O)N1CCOC[C@]2(CN(c3ccc(F)cc3)C(=O)O2)C1 ZINC000257339606 570150253 /nfs/dbraw/zinc/15/02/53/570150253.db2.gz ZCLFPGWOKXRZDC-RUZDIDTESA-N 1 2 466.513 3.382 40 0 JGABLO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)N2CC[NH+](C)CC2)n[nH]1 ZINC000409167177 570153669 /nfs/dbraw/zinc/15/36/69/570153669.db2.gz HNDPZUOKNJVLSF-KRWDZBQOSA-N 1 2 485.441 3.105 40 0 JGABLO CCC(=O)Oc1ccccc1[C@@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261362277 570167578 /nfs/dbraw/zinc/16/75/78/570167578.db2.gz CPBIOFIKJZXEIL-JOCHJYFZSA-O 1 2 451.528 3.478 40 0 JGABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1OC(C)=O ZINC000261363447 570168128 /nfs/dbraw/zinc/16/81/28/570168128.db2.gz SCEFIVTXAOQMHP-QFIPXVFZSA-O 1 2 451.528 3.478 40 0 JGABLO O=C1NCC2(COC2)N[C@H]1Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1 ZINC000306145722 570178879 /nfs/dbraw/zinc/17/88/79/570178879.db2.gz OOBOJMLVVJDVEF-SANMLTNESA-N 1 2 464.569 3.123 40 0 JGABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c(C)c1 ZINC000408578670 570206364 /nfs/dbraw/zinc/20/63/64/570206364.db2.gz LKSIGWMSMKHTMZ-OAQYLSRUSA-N 1 2 489.576 3.077 40 0 JGABLO O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1cccc(Cl)c1 ZINC000408578707 570206373 /nfs/dbraw/zinc/20/63/73/570206373.db2.gz LQIBQWNTSALWHU-SFHVURJKSA-N 1 2 495.967 3.113 40 0 JGABLO Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c1C ZINC000408580426 570206586 /nfs/dbraw/zinc/20/65/86/570206586.db2.gz QQIRTKHLMHJQRX-NRFANRHFSA-N 1 2 489.576 3.077 40 0 JGABLO COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)C1 ZINC000408589308 570208726 /nfs/dbraw/zinc/20/87/26/570208726.db2.gz DZQCPZTVWVENQJ-VXFXUCHBSA-N 1 2 497.661 3.262 40 0 JGABLO COCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@H]1C(C)C ZINC000030881661 291497068 /nfs/dbraw/zinc/49/70/68/291497068.db2.gz DZKCJLXJRMFYEZ-VABKMULXSA-N 1 2 456.631 3.128 40 0 biogenic,in-vitro JGABLO COc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)N2CCN(c3ccccc3OC)CC2)cc1 ZINC000001346588 194099083 /nfs/dbraw/zinc/09/90/83/194099083.db2.gz PZWHGWIFLZLNKP-UHFFFAOYSA-N 1 2 490.589 3.274 40 0 JGABLO O=C(C[NH+]1CCC(NC(=O)NC2CCCCC2)CC1)Nc1cccc(I)c1 ZINC000012644460 195073153 /nfs/dbraw/zinc/07/31/53/195073153.db2.gz MGPQBYCQYHNBMC-UHFFFAOYSA-N 1 2 484.382 3.326 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712435 195095455 /nfs/dbraw/zinc/09/54/55/195095455.db2.gz KVSSSNVVAGMSOO-MZNJEOGPSA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712435 195095457 /nfs/dbraw/zinc/09/54/57/195095457.db2.gz KVSSSNVVAGMSOO-MZNJEOGPSA-N 1 2 474.565 3.401 40 0 JGABLO C[C@@H]1CCC[N@@H+]([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000012713616 195096226 /nfs/dbraw/zinc/09/62/26/195096226.db2.gz XGVVAKXAQOSSLZ-IVZQSRNASA-N 1 2 450.543 3.222 40 0 JGABLO C[C@@H]1CCC[N@H+]([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000012713616 195096228 /nfs/dbraw/zinc/09/62/28/195096228.db2.gz XGVVAKXAQOSSLZ-IVZQSRNASA-N 1 2 450.543 3.222 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@H](c2nnnn2C(C)(C)CC)c2cc3cc(C)ccc3[nH]c2=O)CC1 ZINC000057589494 195351551 /nfs/dbraw/zinc/35/15/51/195351551.db2.gz KFPCYUAJCQIVNH-NRFANRHFSA-N 1 2 466.586 3.333 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641232 195355499 /nfs/dbraw/zinc/35/54/99/195355499.db2.gz HLBNVOYFGKDLJG-XMMPIXPASA-N 1 2 492.580 3.332 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641232 195355501 /nfs/dbraw/zinc/35/55/01/195355501.db2.gz HLBNVOYFGKDLJG-XMMPIXPASA-N 1 2 492.580 3.332 40 0 JGABLO CC1CC[NH+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000006148978 521034725 /nfs/dbraw/zinc/03/47/25/521034725.db2.gz HQOMDMGUGZWMPR-XMMPIXPASA-N 1 2 490.539 3.295 40 0 JGABLO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc3n2c2ccccc2c(=O)n3-c2ccc(C)cc2C)CC1 ZINC000012516274 521666472 /nfs/dbraw/zinc/66/64/72/521666472.db2.gz KAPHLDRNQKTSLS-LJQANCHMSA-N 1 2 490.633 3.295 40 0 JGABLO CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020081472 523349685 /nfs/dbraw/zinc/34/96/85/523349685.db2.gz KDEYTGKHZSSGGN-UHFFFAOYSA-N 1 2 499.658 3.014 40 0 JGABLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000019237003 524014170 /nfs/dbraw/zinc/01/41/70/524014170.db2.gz AORBUQKCWPVNQK-AVJFOWIRSA-N 1 2 480.586 3.313 40 0 JGABLO Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)CC2)c1 ZINC000020489752 524453025 /nfs/dbraw/zinc/45/30/25/524453025.db2.gz YQLIFQAHNAWZCL-UHFFFAOYSA-N 1 2 452.580 3.039 40 0 JGABLO COc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000026100297 524632173 /nfs/dbraw/zinc/63/21/73/524632173.db2.gz HRIJBUDJRFFNFI-UHFFFAOYSA-N 1 2 466.607 3.376 40 0 JGABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1ccc(Cl)c(Cl)c1 ZINC000020494722 525151383 /nfs/dbraw/zinc/15/13/83/525151383.db2.gz UCVIUZUYLXUZMY-UHFFFAOYSA-N 1 2 453.351 3.262 40 0 JGABLO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1 ZINC000015441366 525170736 /nfs/dbraw/zinc/17/07/36/525170736.db2.gz GCDUPCVJUOPWHZ-OAQYLSRUSA-N 1 2 485.585 3.291 40 0 JGABLO Cc1nn(Cc2ccc(C(=O)N3CC[NH+](Cc4c(C)nn(C)c4C)CC3)o2)c(C)c1Br ZINC000022747349 526287697 /nfs/dbraw/zinc/28/76/97/526287697.db2.gz RSASLQWCRMPHSH-UHFFFAOYSA-N 1 2 489.418 3.212 40 0 JGABLO Cc1cc(C)c2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 ZINC000000874746 553811616 /nfs/dbraw/zinc/81/16/16/553811616.db2.gz KILSVWYGUJRUTC-UHFFFAOYSA-N 1 2 478.662 3.396 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 ZINC000000879392 553815590 /nfs/dbraw/zinc/81/55/90/553815590.db2.gz GHMKPWFELKFPII-UHFFFAOYSA-N 1 2 494.661 3.178 40 0 JGABLO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)cc2c1 ZINC000000883303 553820329 /nfs/dbraw/zinc/82/03/29/553820329.db2.gz RKWQVHZJTIESIE-UHFFFAOYSA-N 1 2 450.608 3.045 40 0 JGABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC3CCCCC3)cc2c1 ZINC000000924122 553859275 /nfs/dbraw/zinc/85/92/75/553859275.db2.gz NJHJVMHYKJGPSA-UHFFFAOYSA-N 1 2 456.656 3.432 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)[NH+]2CCCCC2)cc1 ZINC000006239842 554521012 /nfs/dbraw/zinc/52/10/12/554521012.db2.gz KWAHZRFXUHEZHZ-DEOSSOPVSA-N 1 2 490.564 3.164 40 0 JGABLO COc1cc2cc([C@@H](c3nnnn3C3CCCC3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC ZINC000006283143 554526301 /nfs/dbraw/zinc/52/63/01/554526301.db2.gz WUQILMWXGHLPNV-QRQCRPRQSA-N 1 2 452.559 3.468 40 0 JGABLO COc1cc2cc([C@@H](c3nnnn3C3CCCC3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC ZINC000006283143 554526305 /nfs/dbraw/zinc/52/63/05/554526305.db2.gz WUQILMWXGHLPNV-QRQCRPRQSA-N 1 2 452.559 3.468 40 0 JGABLO C[C@H]1CCC[N@@H+]([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283271 554526796 /nfs/dbraw/zinc/52/67/96/554526796.db2.gz BWICEMGISGMMBC-XDHUDOTRSA-N 1 2 472.549 3.155 40 0 JGABLO C[C@H]1CCC[N@H+]([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283271 554526797 /nfs/dbraw/zinc/52/67/97/554526797.db2.gz BWICEMGISGMMBC-XDHUDOTRSA-N 1 2 472.549 3.155 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495563 555408115 /nfs/dbraw/zinc/40/81/15/555408115.db2.gz VQUSPYSDSVKHGT-RXVVDRJESA-N 1 2 492.536 3.017 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495563 555408119 /nfs/dbraw/zinc/40/81/19/555408119.db2.gz VQUSPYSDSVKHGT-RXVVDRJESA-N 1 2 492.536 3.017 40 0 JGABLO Cc1cccc2cc([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)[NH+]3CCCCC3)c(=O)[nH]c12 ZINC000013496076 555410868 /nfs/dbraw/zinc/41/08/68/555410868.db2.gz JQLBRHUJMSLHLA-HSZRJFAPSA-N 1 2 458.522 3.175 40 0 JGABLO CC(C)[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498805 555425240 /nfs/dbraw/zinc/42/52/40/555425240.db2.gz WKCBGESCPVLTRQ-DEOSSOPVSA-N 1 2 496.612 3.373 40 0 JGABLO CC(C)[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498805 555425243 /nfs/dbraw/zinc/42/52/43/555425243.db2.gz WKCBGESCPVLTRQ-DEOSSOPVSA-N 1 2 496.612 3.373 40 0 JGABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499590 555433544 /nfs/dbraw/zinc/43/35/44/555433544.db2.gz CODOBWPOQRSYOQ-REWPJTCUSA-N 1 2 496.612 3.217 40 0 JGABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499590 555433547 /nfs/dbraw/zinc/43/35/47/555433547.db2.gz CODOBWPOQRSYOQ-REWPJTCUSA-N 1 2 496.612 3.217 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500557 555441338 /nfs/dbraw/zinc/44/13/38/555441338.db2.gz LBGBAPZOQVWHRB-QFIPXVFZSA-N 1 2 450.543 3.046 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500557 555441341 /nfs/dbraw/zinc/44/13/41/555441341.db2.gz LBGBAPZOQVWHRB-QFIPXVFZSA-N 1 2 450.543 3.046 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500584 555441710 /nfs/dbraw/zinc/44/17/10/555441710.db2.gz STKIQOIWHCVREU-QHCPKHFHSA-N 1 2 480.569 3.136 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500584 555441712 /nfs/dbraw/zinc/44/17/12/555441712.db2.gz STKIQOIWHCVREU-QHCPKHFHSA-N 1 2 480.569 3.136 40 0 JGABLO COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCCCCC3)c3nnnn3c2c1 ZINC000013513748 555484628 /nfs/dbraw/zinc/48/46/28/555484628.db2.gz JLYPFCDWXDOERR-QHCPKHFHSA-N 1 2 487.543 3.425 40 0 JGABLO C[C@H](NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 ZINC000019940472 555558431 /nfs/dbraw/zinc/55/84/31/555558431.db2.gz FYWLATZGWVWMFA-SFHVURJKSA-N 1 2 494.617 3.027 40 0 JGABLO CC[C@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000013715912 555593368 /nfs/dbraw/zinc/59/33/68/555593368.db2.gz YJKWPVHVDGTAKE-BWAMLYQTSA-N 1 2 459.587 3.228 40 0 JGABLO COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(C)(=O)=O ZINC000020045963 555616880 /nfs/dbraw/zinc/61/68/80/555616880.db2.gz CYISSTNPHXYWJE-OAHLLOKOSA-N 1 2 462.959 3.005 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3OC)cc2c1 ZINC000020109223 555644964 /nfs/dbraw/zinc/64/49/64/555644964.db2.gz ZGUOACQJQIQLSV-UHFFFAOYSA-N 1 2 480.565 3.302 40 0 JGABLO Cc1ccc([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000020142106 555663571 /nfs/dbraw/zinc/66/35/71/555663571.db2.gz MNEOFSKUWNDRIU-VWLOTQADSA-N 1 2 494.665 3.371 40 0 JGABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1cccc2cccnc21 ZINC000015676436 555937537 /nfs/dbraw/zinc/93/75/37/555937537.db2.gz LWWWPWQQYIJACV-FQEVSTJZSA-N 1 2 496.976 3.422 40 0 biogenic,in-vitro JGABLO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000012375019 555962194 /nfs/dbraw/zinc/96/21/94/555962194.db2.gz UBAKJWQJJKFCMI-PEOGOYOCSA-N 1 2 459.399 3.276 40 0 JGABLO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000012375019 555962196 /nfs/dbraw/zinc/96/21/96/555962196.db2.gz UBAKJWQJJKFCMI-PEOGOYOCSA-N 1 2 459.399 3.276 40 0 JGABLO COc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 ZINC000019563913 556354568 /nfs/dbraw/zinc/35/45/68/556354568.db2.gz BFNUVXZMAKUHEK-UHFFFAOYSA-N 1 2 470.533 3.409 40 0 JGABLO COc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 ZINC000019563913 556354570 /nfs/dbraw/zinc/35/45/70/556354570.db2.gz BFNUVXZMAKUHEK-UHFFFAOYSA-N 1 2 470.533 3.409 40 0 JGABLO COc1ccc(N([C@H](C)C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(C)(=O)=O)cc1Cl ZINC000030848056 556376247 /nfs/dbraw/zinc/37/62/47/556376247.db2.gz BLKPKJZWUHNMPQ-OAHLLOKOSA-N 1 2 462.959 3.005 40 0 JGABLO CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)N(CCCn3cc[nH+]c3)c3nc4ccccc4n32)cc1 ZINC000019819481 556388181 /nfs/dbraw/zinc/38/81/81/556388181.db2.gz PCABDYJNQCJUCJ-JOCHJYFZSA-N 1 2 471.521 3.198 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000008582732 562939970 /nfs/dbraw/zinc/93/99/70/562939970.db2.gz RJEQBFZWYDOIBL-OAQYLSRUSA-N 1 2 496.593 3.301 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000008582732 562939972 /nfs/dbraw/zinc/93/99/72/562939972.db2.gz RJEQBFZWYDOIBL-OAQYLSRUSA-N 1 2 496.593 3.301 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000033937145 569638299 /nfs/dbraw/zinc/63/82/99/569638299.db2.gz ICMADWDCQWNIEG-ZDXQCDESSA-N 1 2 496.612 3.225 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000033937145 569638302 /nfs/dbraw/zinc/63/83/02/569638302.db2.gz ICMADWDCQWNIEG-ZDXQCDESSA-N 1 2 496.612 3.225 40 0 JGABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000033937137 569638318 /nfs/dbraw/zinc/63/83/18/569638318.db2.gz JORQLLYKFZWWQW-ZRBLBEILSA-N 1 2 480.613 3.443 40 0 JGABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000033937137 569638319 /nfs/dbraw/zinc/63/83/19/569638319.db2.gz JORQLLYKFZWWQW-ZRBLBEILSA-N 1 2 480.613 3.443 40 0 JGABLO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 ZINC000095482731 569725020 /nfs/dbraw/zinc/72/50/20/569725020.db2.gz YVJLMBZWDDLOBM-NCYKPQTJSA-N 1 2 466.921 3.352 40 0 JGABLO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 ZINC000095482731 569725021 /nfs/dbraw/zinc/72/50/21/569725021.db2.gz YVJLMBZWDDLOBM-NCYKPQTJSA-N 1 2 466.921 3.352 40 0 JGABLO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000100422540 569759909 /nfs/dbraw/zinc/75/99/09/569759909.db2.gz GRSNZIXTAIBHDL-VYUAFQCHSA-N 1 2 498.535 3.328 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000222804389 569891503 /nfs/dbraw/zinc/89/15/03/569891503.db2.gz RRLHPIMZBNFFSB-JXMROGBWSA-N 1 2 497.661 3.270 40 0 JGABLO O=C(Cc1ccccc1)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223065504 569898318 /nfs/dbraw/zinc/89/83/18/569898318.db2.gz ZEQXYLSBHGLCIS-MUUNZHRXSA-N 1 2 485.628 3.318 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1CC[NH+]1CCOCC1 ZINC000223126352 569900250 /nfs/dbraw/zinc/90/02/50/569900250.db2.gz GBONWWIYWWUHIN-IRXDYDNUSA-N 1 2 453.431 3.210 40 0 JGABLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1ccncc1 ZINC000223129239 569900413 /nfs/dbraw/zinc/90/04/13/569900413.db2.gz OTHGJTGRCKVMBU-JWQCQUIFSA-N 1 2 476.650 3.248 40 0 JGABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 ZINC000223150959 569901187 /nfs/dbraw/zinc/90/11/87/569901187.db2.gz QJIJBTXTLZLFAE-RPBOFIJWSA-N 1 2 476.650 3.243 40 0 JGABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 ZINC000223150898 569901214 /nfs/dbraw/zinc/90/12/14/569901214.db2.gz QJIJBTXTLZLFAE-JWQCQUIFSA-N 1 2 476.650 3.243 40 0 JGABLO COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223166892 569901785 /nfs/dbraw/zinc/90/17/85/569901785.db2.gz ZQWXAIPCVDDGBL-BJKOFHAPSA-N 1 2 492.601 3.433 40 0 JGABLO Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)n1-c1cccnc1 ZINC000223176908 569902215 /nfs/dbraw/zinc/90/22/15/569902215.db2.gz WIBFCIIJFIBUNE-DNQXCXABSA-N 1 2 462.623 3.271 40 0 JGABLO CCCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223200153 569903210 /nfs/dbraw/zinc/90/32/10/569903210.db2.gz XFKWLAGEPIRZSR-XMMPIXPASA-N 1 2 455.574 3.014 40 0 JGABLO C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc2c(c1)CCC2 ZINC000223233201 569904350 /nfs/dbraw/zinc/90/43/50/569904350.db2.gz OFOGFUYMTFYVPO-MRXNPFEDSA-N 1 2 462.015 3.256 40 0 JGABLO CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223552958 569915702 /nfs/dbraw/zinc/91/57/02/569915702.db2.gz JTTMWXIBBCAEBO-VWLOTQADSA-N 1 2 453.583 3.014 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc4ccccc4c3)c2)CC1 ZINC000223630003 569918332 /nfs/dbraw/zinc/91/83/32/569918332.db2.gz DIKHUFNOWUFSNT-UHFFFAOYSA-N 1 2 488.009 3.238 40 0 JGABLO Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000224206051 569936498 /nfs/dbraw/zinc/93/64/98/569936498.db2.gz APMWVMDJEOCJEV-UHFFFAOYSA-N 1 2 459.612 3.380 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000224887166 569961921 /nfs/dbraw/zinc/96/19/21/569961921.db2.gz WKMKBVXIWLGDLM-UHFFFAOYSA-N 1 2 457.474 3.082 40 0 JGABLO COC(=O)c1c(NC(=O)CN(c2cccc3ccccc32)S(C)(=O)=O)sc2c1CC[N@H+](C)C2 ZINC000408607504 569971499 /nfs/dbraw/zinc/97/14/99/569971499.db2.gz MRDDZCDLFRBKDC-UHFFFAOYSA-N 1 2 487.603 3.081 40 0 JGABLO COC(=O)c1c(NC(=O)CN(c2cccc3ccccc32)S(C)(=O)=O)sc2c1CC[N@@H+](C)C2 ZINC000408607504 569971500 /nfs/dbraw/zinc/97/15/00/569971500.db2.gz MRDDZCDLFRBKDC-UHFFFAOYSA-N 1 2 487.603 3.081 40 0 JGABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(F)c(Cl)c1 ZINC000408616012 569975117 /nfs/dbraw/zinc/97/51/17/569975117.db2.gz DYLDSGYGELDHPM-VMPITWQZSA-N 1 2 465.978 3.103 40 0 JGABLO O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1cc[nH+]c1 ZINC000408620116 569977592 /nfs/dbraw/zinc/97/75/92/569977592.db2.gz KATQZARGGJLCKS-UHFFFAOYSA-N 1 2 464.950 3.073 40 0 JGABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2cccc(Cl)c2)cc1 ZINC000408621498 569978296 /nfs/dbraw/zinc/97/82/96/569978296.db2.gz NGKFBUGDSYGZBK-UHFFFAOYSA-N 1 2 460.987 3.242 40 0 JGABLO Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408627432 569981161 /nfs/dbraw/zinc/98/11/61/569981161.db2.gz ZOGCPDXFAGAYFH-UHFFFAOYSA-N 1 2 493.629 3.453 40 0 JGABLO CCOc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000408630590 569982269 /nfs/dbraw/zinc/98/22/69/569982269.db2.gz VISNYAURKFEDEF-UHFFFAOYSA-N 1 2 476.986 3.337 40 0 JGABLO COC(=O)c1ccccc1NC(=S)N1CC[NH+](Cc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000225224871 569983812 /nfs/dbraw/zinc/98/38/12/569983812.db2.gz RYKBINKNEHOQQC-UHFFFAOYSA-N 1 2 459.568 3.014 40 0 JGABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1cccnc1)CC2=O)NC1CC1 ZINC000253397841 570096148 /nfs/dbraw/zinc/09/61/48/570096148.db2.gz GCGHERIYQWJFHB-SGPMWONWSA-N 1 2 474.605 3.166 40 0 JGABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1cccnc1)CC2=O)NC1CC1 ZINC000253397841 570096149 /nfs/dbraw/zinc/09/61/49/570096149.db2.gz GCGHERIYQWJFHB-SGPMWONWSA-N 1 2 474.605 3.166 40 0 JGABLO Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)C[N@H+](Cc3cccnc3)CCO2)cc(C)c1Cl ZINC000257203337 570108754 /nfs/dbraw/zinc/10/87/54/570108754.db2.gz APOVKJPOYUQYJF-AREMUKBSSA-N 1 2 488.028 3.375 40 0 JGABLO Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)C[N@@H+](Cc3cccnc3)CCO2)cc(C)c1Cl ZINC000257203337 570108755 /nfs/dbraw/zinc/10/87/55/570108755.db2.gz APOVKJPOYUQYJF-AREMUKBSSA-N 1 2 488.028 3.375 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ncc(Cc4ccc(F)cc4)s3)CC[N@@H+]2C)c1 ZINC000257205728 570109547 /nfs/dbraw/zinc/10/95/47/570109547.db2.gz BAJBSSZTYXETQL-QFIPXVFZSA-N 1 2 481.597 3.160 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ncc(Cc4ccc(F)cc4)s3)CC[N@H+]2C)c1 ZINC000257205728 570109548 /nfs/dbraw/zinc/10/95/48/570109548.db2.gz BAJBSSZTYXETQL-QFIPXVFZSA-N 1 2 481.597 3.160 40 0 JGABLO NC(=O)C[C@@]1(COc2cccc(Cl)c2)C[N@H+](Cc2cnn(Cc3ccccc3)c2)CCO1 ZINC000257223128 570114965 /nfs/dbraw/zinc/11/49/65/570114965.db2.gz DVYZJJPPCCZYDN-DEOSSOPVSA-N 1 2 454.958 3.110 40 0 JGABLO NC(=O)C[C@@]1(COc2cccc(Cl)c2)C[N@@H+](Cc2cnn(Cc3ccccc3)c2)CCO1 ZINC000257223128 570114966 /nfs/dbraw/zinc/11/49/66/570114966.db2.gz DVYZJJPPCCZYDN-DEOSSOPVSA-N 1 2 454.958 3.110 40 0 JGABLO CCc1nc2ccccc2n1CCC(=O)N(C)C[C@@]1(O)CCN(c2cc(C)[nH+]c3ccncc32)C1 ZINC000257236983 570119126 /nfs/dbraw/zinc/11/91/26/570119126.db2.gz HERKEUVQAFAVLR-MHZLTWQESA-N 1 2 472.593 3.340 40 0 JGABLO CC(C)n1nccc1NC(=O)C[N@@H+]1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 ZINC000257246125 570121821 /nfs/dbraw/zinc/12/18/21/570121821.db2.gz ISPFEZZACPLNEA-NRFANRHFSA-N 1 2 490.612 3.252 40 0 JGABLO CC(C)n1nccc1NC(=O)C[N@H+]1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 ZINC000257246125 570121823 /nfs/dbraw/zinc/12/18/23/570121823.db2.gz ISPFEZZACPLNEA-NRFANRHFSA-N 1 2 490.612 3.252 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CC[N@@H+]2Cc2cccc(OCc3ccccn3)c2)c1 ZINC000257247740 570122522 /nfs/dbraw/zinc/12/25/22/570122522.db2.gz JAGGVWIHSRAOFJ-SANMLTNESA-N 1 2 458.562 3.426 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CC[N@H+]2Cc2cccc(OCc3ccccn3)c2)c1 ZINC000257247740 570122523 /nfs/dbraw/zinc/12/25/23/570122523.db2.gz JAGGVWIHSRAOFJ-SANMLTNESA-N 1 2 458.562 3.426 40 0 JGABLO Cc1ccc(Oc2nccnc2C2CCN(C(=O)[C@@H]3COCC[N@@H+]3C3CCOCC3)CC2)cc1 ZINC000257257294 570125398 /nfs/dbraw/zinc/12/53/98/570125398.db2.gz KOXWJVMXPKPZTO-QHCPKHFHSA-N 1 2 466.582 3.163 40 0 JGABLO Cc1ccc(Oc2nccnc2C2CCN(C(=O)[C@@H]3COCC[N@H+]3C3CCOCC3)CC2)cc1 ZINC000257257294 570125399 /nfs/dbraw/zinc/12/53/99/570125399.db2.gz KOXWJVMXPKPZTO-QHCPKHFHSA-N 1 2 466.582 3.163 40 0 JGABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1 ZINC000257259725 570126241 /nfs/dbraw/zinc/12/62/41/570126241.db2.gz KZRFWEPEEUQEFM-QFIPXVFZSA-N 1 2 464.562 3.475 40 0 JGABLO Cc1[nH]c2ccc(CCC(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc54)C3)cc2[nH+]1 ZINC000257260334 570126387 /nfs/dbraw/zinc/12/63/87/570126387.db2.gz LCJIJODZKRAVGJ-AREMUKBSSA-N 1 2 458.566 3.237 40 0 JGABLO Cc1[nH]c2cc(CCC(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc54)C3)ccc2[nH+]1 ZINC000257260334 570126389 /nfs/dbraw/zinc/12/63/89/570126389.db2.gz LCJIJODZKRAVGJ-AREMUKBSSA-N 1 2 458.566 3.237 40 0 JGABLO CCn1c2ccc(NC(=O)C[N@@H+]3C[C@H](OCc4ccccc4)[C@]4(CCCO4)C3)cc2oc1=O ZINC000257260485 570126565 /nfs/dbraw/zinc/12/65/65/570126565.db2.gz LDBBRYCCRJOWBX-DHLKQENFSA-N 1 2 451.523 3.003 40 0 JGABLO CCn1c2ccc(NC(=O)C[N@H+]3C[C@H](OCc4ccccc4)[C@]4(CCCO4)C3)cc2oc1=O ZINC000257260485 570126567 /nfs/dbraw/zinc/12/65/67/570126567.db2.gz LDBBRYCCRJOWBX-DHLKQENFSA-N 1 2 451.523 3.003 40 0 JGABLO Cc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)COc2ccc(CN3CCOCC3)cc2)n1 ZINC000257264007 570127635 /nfs/dbraw/zinc/12/76/35/570127635.db2.gz LSLBNPGQSJUBAX-XMMPIXPASA-N 1 2 461.566 3.150 40 0 JGABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCOC[C@]2(CN(c3ccc(Cl)cc3)C(=O)O2)C1 ZINC000257279543 570132555 /nfs/dbraw/zinc/13/25/55/570132555.db2.gz OHCZMWVDIWPERC-XMMPIXPASA-N 1 2 466.925 3.453 40 0 JGABLO CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)[N@@H+](Cc2cccc(OC[C@@H]3CCCO3)c2)[C@H]1c1ccccc1 ZINC000257281030 570133027 /nfs/dbraw/zinc/13/30/27/570133027.db2.gz ONJADCRZGSIPQL-QYOOZWMWSA-N 1 2 465.594 3.153 40 0 JGABLO CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)[N@H+](Cc2cccc(OC[C@@H]3CCCO3)c2)[C@H]1c1ccccc1 ZINC000257281030 570133029 /nfs/dbraw/zinc/13/30/29/570133029.db2.gz ONJADCRZGSIPQL-QYOOZWMWSA-N 1 2 465.594 3.153 40 0 JGABLO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)CCC(C)(C)N(S(C)(=O)=O)C3)cc1Cl ZINC000257281886 570133245 /nfs/dbraw/zinc/13/32/45/570133245.db2.gz ORIRUEHDRZTSGZ-UHFFFAOYSA-N 1 2 458.024 3.203 40 0 JGABLO CC(=O)N1CCN(C(=O)c2ccccc2C[NH+]2CCOCC2)[C@@H](c2ccc(OC(C)C)cc2)C1 ZINC000257282217 570133288 /nfs/dbraw/zinc/13/32/88/570133288.db2.gz OSXPYUGFCFMNOB-AREMUKBSSA-N 1 2 465.594 3.352 40 0 JGABLO Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)c3ccc(C[NH+]4CCOCC4)cc3)CC2)cn1 ZINC000257319508 570144411 /nfs/dbraw/zinc/14/44/11/570144411.db2.gz VSWBYIPHXMRWOP-AREMUKBSSA-N 1 2 491.636 3.164 40 0 JGABLO Cc1cccc(Oc2nccnc2C2CCN(C(=O)[C@@H]3COCC[N@@H+]3C3CCOCC3)CC2)c1 ZINC000257344933 570151785 /nfs/dbraw/zinc/15/17/85/570151785.db2.gz ZZHGVGMNOLMCAY-QHCPKHFHSA-N 1 2 466.582 3.163 40 0 JGABLO Cc1cccc(Oc2nccnc2C2CCN(C(=O)[C@@H]3COCC[N@H+]3C3CCOCC3)CC2)c1 ZINC000257344933 570151787 /nfs/dbraw/zinc/15/17/87/570151787.db2.gz ZZHGVGMNOLMCAY-QHCPKHFHSA-N 1 2 466.582 3.163 40 0 JGABLO CCOc1ccc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408561203 570200949 /nfs/dbraw/zinc/20/09/49/570200949.db2.gz RGJSFEOYKFCVJG-UHFFFAOYSA-N 1 2 451.976 3.317 40 0 JGABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)cc1C ZINC000408583484 570207280 /nfs/dbraw/zinc/20/72/80/570207280.db2.gz ZYJCCJOEIVAUBL-NRFANRHFSA-N 1 2 489.576 3.077 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641216 195354913 /nfs/dbraw/zinc/35/49/13/195354913.db2.gz XDFPKZPMXYZZGT-QHCPKHFHSA-N 1 2 462.554 3.323 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641216 195354917 /nfs/dbraw/zinc/35/49/17/195354917.db2.gz XDFPKZPMXYZZGT-QHCPKHFHSA-N 1 2 462.554 3.323 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641227 195354990 /nfs/dbraw/zinc/35/49/90/195354990.db2.gz WEMVUMODYRGXKL-HSZRJFAPSA-N 1 2 480.544 3.462 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641227 195354991 /nfs/dbraw/zinc/35/49/91/195354991.db2.gz WEMVUMODYRGXKL-HSZRJFAPSA-N 1 2 480.544 3.462 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641224 195355158 /nfs/dbraw/zinc/35/51/58/195355158.db2.gz WEMVUMODYRGXKL-QHCPKHFHSA-N 1 2 480.544 3.462 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641224 195355161 /nfs/dbraw/zinc/35/51/61/195355161.db2.gz WEMVUMODYRGXKL-QHCPKHFHSA-N 1 2 480.544 3.462 40 0 JGABLO COc1ccc(OC)c([C@H](c2nnnn2CCc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c1 ZINC000057671887 195357441 /nfs/dbraw/zinc/35/74/41/195357441.db2.gz ZTZNTNYZPYCSAY-JOCHJYFZSA-N 1 2 450.543 3.270 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[NH2+]c1ccc(N2CCN(c4ncccn4)CC2)cc1)OCCO3 ZINC000057712602 195358048 /nfs/dbraw/zinc/35/80/48/195358048.db2.gz HYEWMFCJVXFHPK-UHFFFAOYSA-N 1 2 470.533 3.028 40 0 JGABLO Cc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000408635625 195485813 /nfs/dbraw/zinc/48/58/13/195485813.db2.gz GCSZQSCGLHKLNN-UHFFFAOYSA-N 1 2 485.528 3.267 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](CCc1ccccc1)Cc1nnnn1Cc1ccco1)OCO3 ZINC000020120781 518203091 /nfs/dbraw/zinc/20/30/91/518203091.db2.gz LFQOQXMVYAZDPY-UHFFFAOYSA-N 1 2 484.516 3.130 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](CCc1ccccc1)Cc1nnnn1Cc1ccco1)OCO3 ZINC000020120781 518203092 /nfs/dbraw/zinc/20/30/92/518203092.db2.gz LFQOQXMVYAZDPY-UHFFFAOYSA-N 1 2 484.516 3.130 40 0 JGABLO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H]([N@@H+]3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 ZINC000022609228 520720822 /nfs/dbraw/zinc/72/08/22/520720822.db2.gz GVASJXAOEYIMPY-OAQYLSRUSA-N 1 2 466.534 3.351 40 0 JGABLO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H]([N@H+]3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 ZINC000022609228 520720830 /nfs/dbraw/zinc/72/08/30/520720830.db2.gz GVASJXAOEYIMPY-OAQYLSRUSA-N 1 2 466.534 3.351 40 0 JGABLO CC1CC[NH+]([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000006148973 521033860 /nfs/dbraw/zinc/03/38/60/521033860.db2.gz YWGCRKTWXDLJLZ-JOCHJYFZSA-N 1 2 450.543 3.222 40 0 JGABLO COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1OC ZINC000006148964 523059937 /nfs/dbraw/zinc/05/99/37/523059937.db2.gz IQNGQVDYSOVXJF-XMMPIXPASA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1C(=O)N1CCCCCC1 ZINC000044849412 525065630 /nfs/dbraw/zinc/06/56/30/525065630.db2.gz ZSLMWDLZYGAZQM-UHFFFAOYSA-N 1 2 468.579 3.376 40 0 JGABLO Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)CC1 ZINC000022524492 525176985 /nfs/dbraw/zinc/17/69/85/525176985.db2.gz GXGYHYPFNWUMIW-UHFFFAOYSA-N 1 2 452.580 3.039 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000044904495 526649516 /nfs/dbraw/zinc/64/95/16/526649516.db2.gz MYUPMGFFTVYINJ-VWLOTQADSA-N 1 2 488.569 3.286 40 0 JGABLO O=C(C[NH+]1CCC(Nc2nc(C(F)(F)F)cc(=O)[nH]2)CC1)Nc1cccc(C(F)(F)F)c1 ZINC000004397193 526728231 /nfs/dbraw/zinc/72/82/31/526728231.db2.gz UXMNVBPIHFJHEJ-UHFFFAOYSA-N 1 2 463.382 3.323 40 0 JGABLO O=C(c1ccncc1)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2ccccc2C[NH+]2CCOCC2)c1=O ZINC000020503616 526850892 /nfs/dbraw/zinc/85/08/92/526850892.db2.gz UFBYFDPBMSTPSA-NZQKXSOJSA-N 1 2 470.573 3.002 40 0 biogenic,in-vitro JGABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC3CCCCC3)cc12 ZINC000000878520 553814535 /nfs/dbraw/zinc/81/45/35/553814535.db2.gz OPUQXPQBCUVBKA-UHFFFAOYSA-N 1 2 456.656 3.486 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC3CCCCC3)cc2c1 ZINC000000879397 553815625 /nfs/dbraw/zinc/81/56/25/553815625.db2.gz RIFWCDYHTPENMD-UHFFFAOYSA-N 1 2 472.655 3.268 40 0 JGABLO C[C@@H]1CCC[N@@H+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283158 554526237 /nfs/dbraw/zinc/52/62/37/554526237.db2.gz BMAARXAEVBPOJS-GYCJOSAFSA-N 1 2 490.539 3.295 40 0 JGABLO C[C@@H]1CCC[N@H+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283158 554526241 /nfs/dbraw/zinc/52/62/41/554526241.db2.gz BMAARXAEVBPOJS-GYCJOSAFSA-N 1 2 490.539 3.295 40 0 JGABLO C[C@@H]1CCC[N@@H+]([C@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283155 554526345 /nfs/dbraw/zinc/52/63/45/554526345.db2.gz XGVVAKXAQOSSLZ-QRQCRPRQSA-N 1 2 450.543 3.222 40 0 JGABLO C[C@@H]1CCC[N@H+]([C@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283155 554526347 /nfs/dbraw/zinc/52/63/47/554526347.db2.gz XGVVAKXAQOSSLZ-QRQCRPRQSA-N 1 2 450.543 3.222 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006283286 554526784 /nfs/dbraw/zinc/52/67/84/554526784.db2.gz PYZGXJRJLBQFEV-XDHUDOTRSA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006283286 554526785 /nfs/dbraw/zinc/52/67/85/554526785.db2.gz PYZGXJRJLBQFEV-XDHUDOTRSA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006283263 554526807 /nfs/dbraw/zinc/52/68/07/554526807.db2.gz KVSSSNVVAGMSOO-XDHUDOTRSA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006283263 554526808 /nfs/dbraw/zinc/52/68/08/554526808.db2.gz KVSSSNVVAGMSOO-XDHUDOTRSA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(Cl)cc31)[N@H+]1CCC[C@@H]21 ZINC000009332311 555101809 /nfs/dbraw/zinc/10/18/09/555101809.db2.gz LPDWBIJVQKPTEQ-HTIQSUCMSA-N 1 2 472.328 3.433 40 0 JGABLO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(Cl)cc31)[N@@H+]1CCC[C@@H]21 ZINC000009332311 555101811 /nfs/dbraw/zinc/10/18/11/555101811.db2.gz LPDWBIJVQKPTEQ-HTIQSUCMSA-N 1 2 472.328 3.433 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000013495531 555408219 /nfs/dbraw/zinc/40/82/19/555408219.db2.gz ICMADWDCQWNIEG-FIXSFTCYSA-N 1 2 496.612 3.225 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000013495531 555408221 /nfs/dbraw/zinc/40/82/21/555408221.db2.gz ICMADWDCQWNIEG-FIXSFTCYSA-N 1 2 496.612 3.225 40 0 JGABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495507 555408245 /nfs/dbraw/zinc/40/82/45/555408245.db2.gz JORQLLYKFZWWQW-VABKMULXSA-N 1 2 480.613 3.443 40 0 JGABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495507 555408248 /nfs/dbraw/zinc/40/82/48/555408248.db2.gz JORQLLYKFZWWQW-VABKMULXSA-N 1 2 480.613 3.443 40 0 JGABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495990 555410465 /nfs/dbraw/zinc/41/04/65/555410465.db2.gz YDXJCISZYJFACS-QHCPKHFHSA-N 1 2 460.582 3.401 40 0 JGABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495990 555410466 /nfs/dbraw/zinc/41/04/66/555410466.db2.gz YDXJCISZYJFACS-QHCPKHFHSA-N 1 2 460.582 3.401 40 0 JGABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495989 555410483 /nfs/dbraw/zinc/41/04/83/555410483.db2.gz YDXJCISZYJFACS-HSZRJFAPSA-N 1 2 460.582 3.401 40 0 JGABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495989 555410485 /nfs/dbraw/zinc/41/04/85/555410485.db2.gz YDXJCISZYJFACS-HSZRJFAPSA-N 1 2 460.582 3.401 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000013496037 555410847 /nfs/dbraw/zinc/41/08/47/555410847.db2.gz RSSLCEUWCZHMEY-VWLOTQADSA-N 1 2 490.608 3.492 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000013496037 555410849 /nfs/dbraw/zinc/41/08/49/555410849.db2.gz RSSLCEUWCZHMEY-VWLOTQADSA-N 1 2 490.608 3.492 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499516 555432270 /nfs/dbraw/zinc/43/22/70/555432270.db2.gz KGNFUOLCJKZIJF-GMAHTHKFSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499516 555432272 /nfs/dbraw/zinc/43/22/72/555432272.db2.gz KGNFUOLCJKZIJF-GMAHTHKFSA-N 1 2 468.602 3.036 40 0 JGABLO CC(C)[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013500252 555438519 /nfs/dbraw/zinc/43/85/19/555438519.db2.gz RZTHVDNSDWKQBT-AVRDEDQJSA-N 1 2 482.585 3.377 40 0 JGABLO CC(C)[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013500252 555438521 /nfs/dbraw/zinc/43/85/21/555438521.db2.gz RZTHVDNSDWKQBT-AVRDEDQJSA-N 1 2 482.585 3.377 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500396 555439729 /nfs/dbraw/zinc/43/97/29/555439729.db2.gz SVGGPUVIQPXLAR-WPFOTENUSA-N 1 2 480.613 3.380 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500396 555439734 /nfs/dbraw/zinc/43/97/34/555439734.db2.gz SVGGPUVIQPXLAR-WPFOTENUSA-N 1 2 480.613 3.380 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](C(C)C)[N@H+](CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000013500552 555441510 /nfs/dbraw/zinc/44/15/10/555441510.db2.gz OYTZOEOPXWLEPH-RUZDIDTESA-N 1 2 490.608 3.462 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](C(C)C)[N@@H+](CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000013500552 555441511 /nfs/dbraw/zinc/44/15/11/555441511.db2.gz OYTZOEOPXWLEPH-RUZDIDTESA-N 1 2 490.608 3.462 40 0 JGABLO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013500767 555443903 /nfs/dbraw/zinc/44/39/03/555443903.db2.gz HDOAQYPCBYVSGJ-NRFANRHFSA-N 1 2 456.591 3.394 40 0 JGABLO CCC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013500767 555443906 /nfs/dbraw/zinc/44/39/06/555443906.db2.gz HDOAQYPCBYVSGJ-NRFANRHFSA-N 1 2 456.591 3.394 40 0 JGABLO COc1ccc(-c2c(C)nn3c2nnc(C(=O)N2CC[NH+](Cc4ccccc4)CC2)c3C)cc1 ZINC000013639246 555546201 /nfs/dbraw/zinc/54/62/01/555546201.db2.gz WPKZEGNBTDPJBO-UHFFFAOYSA-N 1 2 456.550 3.375 40 0 JGABLO CCN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000019930368 555547511 /nfs/dbraw/zinc/54/75/11/555547511.db2.gz QAHUHXUFGZJYTI-JXMROGBWSA-N 1 2 492.041 3.217 40 0 JGABLO COc1ccc([C@H]2NC3=[NH+]CN(Cc4cccnc4)CN3c3nc4ccccc4n32)c(OC)c1 ZINC000019960378 555572451 /nfs/dbraw/zinc/57/24/51/555572451.db2.gz BSTRBRSVSJTQMD-QHCPKHFHSA-N 1 2 455.522 3.192 40 0 JGABLO CC[C@@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000013713907 555591549 /nfs/dbraw/zinc/59/15/49/555591549.db2.gz IHIRFXIPTJFYSB-DDVUFSRBSA-N 1 2 455.624 3.397 40 0 JGABLO Cc1cccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c12 ZINC000020081621 555630537 /nfs/dbraw/zinc/63/05/37/555630537.db2.gz UNPVNUMJJWMVAG-QHCPKHFHSA-N 1 2 458.566 3.247 40 0 JGABLO Cc1cccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c12 ZINC000020081621 555630539 /nfs/dbraw/zinc/63/05/39/555630539.db2.gz UNPVNUMJJWMVAG-QHCPKHFHSA-N 1 2 458.566 3.247 40 0 JGABLO O=C(Nc1ccc(Cl)cc1)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000020109249 555645264 /nfs/dbraw/zinc/64/52/64/555645264.db2.gz QKYDLMYNNGGSED-UHFFFAOYSA-N 1 2 498.967 3.319 40 0 JGABLO COC(=O)[C@@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000020150588 555666646 /nfs/dbraw/zinc/66/66/46/555666646.db2.gz CVSIBQILJRLHST-ZSTWQFLISA-N 1 2 456.539 3.249 40 0 JGABLO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(F)cc1 ZINC000014401987 555807130 /nfs/dbraw/zinc/80/71/30/555807130.db2.gz BQBWAKUBTVDXIS-WEVVVXLNSA-N 1 2 459.587 3.230 40 0 JGABLO CCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000015024104 555864630 /nfs/dbraw/zinc/86/46/30/555864630.db2.gz HCXQBWMRGSQIOP-JOCHJYFZSA-N 1 2 453.514 3.141 40 0 JGABLO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000022822178 555955383 /nfs/dbraw/zinc/95/53/83/555955383.db2.gz PIWDNJMVEODFOG-UHFFFAOYSA-N 1 2 479.046 3.125 40 0 JGABLO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2Cl)c1 ZINC000022822178 555955384 /nfs/dbraw/zinc/95/53/84/555955384.db2.gz PIWDNJMVEODFOG-UHFFFAOYSA-N 1 2 479.046 3.125 40 0 JGABLO O[C@H](CSc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022851029 555956861 /nfs/dbraw/zinc/95/68/61/555956861.db2.gz JOMBZLFCXNSKEQ-NRFANRHFSA-N 1 2 496.587 3.491 40 0 in-man JGABLO CCC[C@@H](c1nnnn1C(C)(C)C)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022928408 555978990 /nfs/dbraw/zinc/97/89/90/555978990.db2.gz CPGPCRJNMFQYQK-QHCPKHFHSA-N 1 2 481.645 3.254 40 0 JGABLO COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CC[NH+](C)CC4)cc3c2)cc1OC ZINC000028208990 556319745 /nfs/dbraw/zinc/31/97/45/556319745.db2.gz XCZRRYOLJIJLKI-UHFFFAOYSA-N 1 2 489.619 3.131 40 0 JGABLO O=C(c1ccc(Br)cc1)[C@H]([C@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019364959 556345715 /nfs/dbraw/zinc/34/57/15/556345715.db2.gz XVUNOWUMMAEDOT-VXKWHMMOSA-N 1 2 459.384 3.406 40 0 JGABLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000019502076 556350396 /nfs/dbraw/zinc/35/03/96/556350396.db2.gz MFLATSYKHRFGFA-AZXNSQLWSA-N 1 2 470.547 3.071 40 0 JGABLO CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCC[NH+]3CCOCC3)C[C@H]2C(C)C)cc1 ZINC000030880012 556386444 /nfs/dbraw/zinc/38/64/44/556386444.db2.gz VGIITNFAQMUXTG-GNKBHMEESA-N 1 2 498.668 3.068 40 0 biogenic,in-vitro JGABLO NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccccc4F)n3)ccn2)CC1 ZINC000035424677 560081109 /nfs/dbraw/zinc/08/11/09/560081109.db2.gz QUNXPXPMMGDKEA-FQEVSTJZSA-N 1 2 450.518 3.310 40 0 biogenic,in-vitro JGABLO NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccccc4F)n3)ccn2)CC1 ZINC000035424677 560081110 /nfs/dbraw/zinc/08/11/10/560081110.db2.gz QUNXPXPMMGDKEA-FQEVSTJZSA-N 1 2 450.518 3.310 40 0 biogenic,in-vitro JGABLO COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000008586318 562940999 /nfs/dbraw/zinc/94/09/99/562940999.db2.gz WLXSTSCTTFFADF-RUZDIDTESA-N 1 2 488.592 3.214 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(-c4ccccc4)s3)c2)CC1 ZINC000113733310 569862048 /nfs/dbraw/zinc/86/20/48/569862048.db2.gz JUPYKWFSHLPBBX-UHFFFAOYSA-N 1 2 477.999 3.047 40 0 JGABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000222849240 569892660 /nfs/dbraw/zinc/89/26/60/569892660.db2.gz NRLSPCLNOVZBMX-SFHVURJKSA-N 1 2 478.420 3.402 40 0 JGABLO C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc2c(c1)CCCC2 ZINC000222982644 569896111 /nfs/dbraw/zinc/89/61/11/569896111.db2.gz PICKODMHZKLKKC-IBGZPJMESA-N 1 2 455.624 3.134 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1CC[NH+]1CCOCC1 ZINC000223126237 569900266 /nfs/dbraw/zinc/90/02/66/569900266.db2.gz GBONWWIYWWUHIN-DLBZAZTESA-N 1 2 453.431 3.210 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1CC[NH+]1CCOCC1 ZINC000223126017 569900293 /nfs/dbraw/zinc/90/02/93/569900293.db2.gz KLLCCUONYHZABW-IAGOWNOFSA-N 1 2 453.431 3.210 40 0 JGABLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1cccnc1 ZINC000223128985 569900369 /nfs/dbraw/zinc/90/03/69/569900369.db2.gz GVPUHILFDSCPRI-JWQCQUIFSA-N 1 2 476.650 3.248 40 0 JGABLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1cccnc1 ZINC000223129038 569900389 /nfs/dbraw/zinc/90/03/89/569900389.db2.gz GVPUHILFDSCPRI-RPBOFIJWSA-N 1 2 476.650 3.248 40 0 JGABLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1ccncc1 ZINC000223129438 569900391 /nfs/dbraw/zinc/90/03/91/569900391.db2.gz OTHGJTGRCKVMBU-DQEYMECFSA-N 1 2 476.650 3.248 40 0 JGABLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1nccs1 ZINC000223129673 569900424 /nfs/dbraw/zinc/90/04/24/569900424.db2.gz LCIIKZCKUVQRLP-SFTDATJTSA-N 1 2 468.652 3.250 40 0 JGABLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cccnc1 ZINC000223130985 569900478 /nfs/dbraw/zinc/90/04/78/569900478.db2.gz MAOJLCUEINJVPB-ZEQRLZLVSA-N 1 2 462.623 3.189 40 0 JGABLO COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223166766 569901800 /nfs/dbraw/zinc/90/18/00/569901800.db2.gz ZQWXAIPCVDDGBL-DNQXCXABSA-N 1 2 492.601 3.433 40 0 JGABLO CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223552890 569915722 /nfs/dbraw/zinc/91/57/22/569915722.db2.gz JTTMWXIBBCAEBO-RUZDIDTESA-N 1 2 453.583 3.014 40 0 JGABLO CCC1(CC)C[C@H](NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c2ccccc2O1 ZINC000223897238 569926587 /nfs/dbraw/zinc/92/65/87/569926587.db2.gz OLOOZONQNNXSBJ-QFIPXVFZSA-N 1 2 471.623 3.435 40 0 JGABLO CCc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000224128479 569934046 /nfs/dbraw/zinc/93/40/46/569934046.db2.gz HCPXJOOGDIPYAY-INIZCTEOSA-N 1 2 450.004 3.330 40 0 JGABLO C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)c(Cl)c1)c1ccccc1 ZINC000408597984 569967764 /nfs/dbraw/zinc/96/77/64/569967764.db2.gz YNCYZQUTUYYGDH-KRWDZBQOSA-N 1 2 476.986 3.161 40 0 JGABLO C[NH+]1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)CC1 ZINC000408608670 569971856 /nfs/dbraw/zinc/97/18/56/569971856.db2.gz RUBSGYCRPRRMNE-UHFFFAOYSA-N 1 2 491.919 3.312 40 0 JGABLO COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000408612828 569973190 /nfs/dbraw/zinc/97/31/90/569973190.db2.gz ZBUCVQDKAPYEET-UHFFFAOYSA-N 1 2 495.601 3.219 40 0 JGABLO Cc1[nH+]ccn1-c1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000225124442 569976490 /nfs/dbraw/zinc/97/64/90/569976490.db2.gz WEGZDTNPUVMPHF-UHFFFAOYSA-N 1 2 468.564 3.071 40 0 JGABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2c(F)cccc2Cl)cc1 ZINC000408624408 569979747 /nfs/dbraw/zinc/97/97/47/569979747.db2.gz UFYUMDBEGYDQOH-UHFFFAOYSA-N 1 2 478.977 3.381 40 0 JGABLO COc1ccc(N(CCCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000225317030 569990131 /nfs/dbraw/zinc/99/01/31/569990131.db2.gz AQTAFFIZZYSDJX-UXBLZVDNSA-N 1 2 471.623 3.099 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500423 570101852 /nfs/dbraw/zinc/10/18/52/570101852.db2.gz MGYGIMCXOZDXPN-YKSBVNFPSA-N 1 2 496.612 3.485 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500423 570101855 /nfs/dbraw/zinc/10/18/55/570101855.db2.gz MGYGIMCXOZDXPN-YKSBVNFPSA-N 1 2 496.612 3.485 40 0 JGABLO O=C(NC1CCCC1)c1cc([C@@H]2CCCCN2C(=O)c2ccc(C[NH+]3CCOCC3)cc2)n[nH]1 ZINC000257204604 570109314 /nfs/dbraw/zinc/10/93/14/570109314.db2.gz AVMDYMQAFCORPZ-DEOSSOPVSA-N 1 2 465.598 3.282 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(OC)c(NCc4ccncc4)c3)CC[N@@H+]2C)c1 ZINC000257221952 570114691 /nfs/dbraw/zinc/11/46/91/570114691.db2.gz DRGUFUWKPFHUEF-XMMPIXPASA-N 1 2 473.577 3.191 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(OC)c(NCc4ccncc4)c3)CC[N@H+]2C)c1 ZINC000257221952 570114693 /nfs/dbraw/zinc/11/46/93/570114693.db2.gz DRGUFUWKPFHUEF-XMMPIXPASA-N 1 2 473.577 3.191 40 0 JGABLO CN1C(=O)CCC[C@]12CN(C(=O)c1ccccc1C[NH+]1CCOCC1)C[C@H]2c1ccc(F)cc1 ZINC000257225895 570115897 /nfs/dbraw/zinc/11/58/97/570115897.db2.gz FIGWXDJKDSBGCW-RPLLCQBOSA-N 1 2 465.569 3.279 40 0 JGABLO Cc1ccc(N2C[C@]3(CCCN(C(=O)c4cccc(-c5ccc(N)[nH+]c5)n4)CC3)OCC2=O)cc1 ZINC000257230352 570117086 /nfs/dbraw/zinc/11/70/86/570117086.db2.gz GBXYDBFPLKJDMS-HHHXNRCGSA-N 1 2 471.561 3.463 40 0 JGABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@@H]1Oc1ccccc1 ZINC000257232002 570117635 /nfs/dbraw/zinc/11/76/35/570117635.db2.gz GIYSCJMDVJFYIY-IGKIAQTJSA-N 1 2 480.609 3.280 40 0 JGABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@@H]1Oc1ccccc1 ZINC000257232002 570117636 /nfs/dbraw/zinc/11/76/36/570117636.db2.gz GIYSCJMDVJFYIY-IGKIAQTJSA-N 1 2 480.609 3.280 40 0 JGABLO CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)Cc1csc(-c2cccnc2)n1 ZINC000257238606 570119774 /nfs/dbraw/zinc/11/97/74/570119774.db2.gz HLUIEMOQBUVDOT-RUZDIDTESA-N 1 2 474.590 3.181 40 0 JGABLO Cc1[nH]c2ccc(CCC(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5cccnc54)C3)cc2[nH+]1 ZINC000257260335 570126338 /nfs/dbraw/zinc/12/63/38/570126338.db2.gz LCJIJODZKRAVGJ-SANMLTNESA-N 1 2 458.566 3.237 40 0 JGABLO Cc1[nH]c2cc(CCC(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5cccnc54)C3)ccc2[nH+]1 ZINC000257260335 570126340 /nfs/dbraw/zinc/12/63/40/570126340.db2.gz LCJIJODZKRAVGJ-SANMLTNESA-N 1 2 458.566 3.237 40 0 JGABLO O=C(c1ccc(OCC[NH+]2CCOCC2)cc1)N1CCC[C@@H]1c1ccnc(-c2ccccn2)n1 ZINC000257260445 570126621 /nfs/dbraw/zinc/12/66/21/570126621.db2.gz LCVSPSCXOPYMQK-XMMPIXPASA-N 1 2 459.550 3.227 40 0 JGABLO Cc1ccccc1Oc1nccnc1C1CCN(C(=O)[C@@H]2COCC[N@@H+]2C2CCOCC2)CC1 ZINC000257269155 570129391 /nfs/dbraw/zinc/12/93/91/570129391.db2.gz MOUQQUBPKWDCRM-QFIPXVFZSA-N 1 2 466.582 3.163 40 0 JGABLO Cc1ccccc1Oc1nccnc1C1CCN(C(=O)[C@@H]2COCC[N@H+]2C2CCOCC2)CC1 ZINC000257269155 570129393 /nfs/dbraw/zinc/12/93/93/570129393.db2.gz MOUQQUBPKWDCRM-QFIPXVFZSA-N 1 2 466.582 3.163 40 0 JGABLO Cc1n[nH]cc1C[N@@H+]1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257278026 570132045 /nfs/dbraw/zinc/13/20/45/570132045.db2.gz OALMZWXTBAZNCC-RUZDIDTESA-N 1 2 491.032 3.012 40 0 JGABLO CC(C)c1[nH+]c2ccccc2n1CCCC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1 ZINC000257291306 570135934 /nfs/dbraw/zinc/13/59/34/570135934.db2.gz QGLIAKXBSMGKDC-DNQXCXABSA-N 1 2 473.577 3.438 40 0 JGABLO CN([C@@H]1CCCN(C(=O)c2cccc(Cn3cc[nH+]c3)c2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000257330948 570147807 /nfs/dbraw/zinc/14/78/07/570147807.db2.gz XQSUTRWQGOJLGH-XMMPIXPASA-N 1 2 466.607 3.388 40 0 JGABLO CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CCCn2c(C)[nH+]c3ccccc32)[C@H]1c1ccccc1 ZINC000257330705 570147848 /nfs/dbraw/zinc/14/78/48/570147848.db2.gz XPOUIQMTEFVZPZ-GVUKDKGQSA-N 1 2 475.593 3.060 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(OCc4ccccn4)c(OC)c3)CC[N@@H+]2C)c1 ZINC000257334550 570148831 /nfs/dbraw/zinc/14/88/31/570148831.db2.gz YGKOBQDGLFVDBU-HSZRJFAPSA-N 1 2 474.561 3.158 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(OCc4ccccn4)c(OC)c3)CC[N@H+]2C)c1 ZINC000257334550 570148832 /nfs/dbraw/zinc/14/88/32/570148832.db2.gz YGKOBQDGLFVDBU-HSZRJFAPSA-N 1 2 474.561 3.158 40 0 JGABLO CCCCc1[nH]c(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c[nH+]1 ZINC000257341519 570150890 /nfs/dbraw/zinc/15/08/90/570150890.db2.gz ZKRYGFUGQFUGHG-VWLOTQADSA-N 1 2 491.032 3.305 40 0 JGABLO CCCCc1[nH]cc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)[nH+]1 ZINC000257341519 570150891 /nfs/dbraw/zinc/15/08/91/570150891.db2.gz ZKRYGFUGQFUGHG-VWLOTQADSA-N 1 2 491.032 3.305 40 0 JGABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1Br)OCO2 ZINC000261363802 570168276 /nfs/dbraw/zinc/16/82/76/570168276.db2.gz WEDQDQUHIRCKCV-IBGZPJMESA-O 1 2 488.343 3.263 40 0 JGABLO CCC(=O)Oc1ccc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261364401 570168606 /nfs/dbraw/zinc/16/86/06/570168606.db2.gz LGKRPVWVVQXXJO-JOCHJYFZSA-O 1 2 451.528 3.478 40 0 JGABLO O=C(NCCCn1cc[nH+]c1)c1nc(-c2cnc(NCc3ccccn3)s2)n2ccccc12 ZINC000306128540 570178255 /nfs/dbraw/zinc/17/82/55/570178255.db2.gz HDDGJOTXURAQIN-UHFFFAOYSA-N 1 2 458.551 3.482 40 0 JGABLO CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)cc1 ZINC000408577967 570206255 /nfs/dbraw/zinc/20/62/55/570206255.db2.gz JQNPTWQRAQQOOO-NRFANRHFSA-N 1 2 489.576 3.022 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1C1CCCC1)C1CCCC1)OCCO3 ZINC000001373774 194107679 /nfs/dbraw/zinc/10/76/79/194107679.db2.gz GKHUQDRFHVFTHY-UHFFFAOYSA-N 1 2 450.543 3.346 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1C1CCCC1)C1CCCC1)OCCO3 ZINC000001373774 194107682 /nfs/dbraw/zinc/10/76/82/194107682.db2.gz GKHUQDRFHVFTHY-UHFFFAOYSA-N 1 2 450.543 3.346 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641066 195355048 /nfs/dbraw/zinc/35/50/48/195355048.db2.gz FFZBBSVQUDWNEY-HSZRJFAPSA-N 1 2 462.554 3.323 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641066 195355051 /nfs/dbraw/zinc/35/50/51/195355051.db2.gz FFZBBSVQUDWNEY-HSZRJFAPSA-N 1 2 462.554 3.323 40 0 JGABLO COc1cc2cc(C[NH2+]c3ccc(N4CCN(c5ncccn5)CC4)cc3)c(=O)[nH]c2cc1OC ZINC000057712593 195358015 /nfs/dbraw/zinc/35/80/15/195358015.db2.gz FQDSQGGXFWYSDH-UHFFFAOYSA-N 1 2 472.549 3.274 40 0 JGABLO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 ZINC000033670763 519759409 /nfs/dbraw/zinc/75/94/09/519759409.db2.gz VLGJOAPBJSCFFS-NCYKPQTJSA-N 1 2 452.894 3.100 40 0 JGABLO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 ZINC000033670763 519759412 /nfs/dbraw/zinc/75/94/12/519759412.db2.gz VLGJOAPBJSCFFS-NCYKPQTJSA-N 1 2 452.894 3.100 40 0 JGABLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012497938 520948019 /nfs/dbraw/zinc/94/80/19/520948019.db2.gz NAYVQKHVALSQQO-NBCVKUGOSA-N 1 2 478.545 3.318 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012497928 521305618 /nfs/dbraw/zinc/30/56/18/521305618.db2.gz MFLATSYKHRFGFA-VKDGWMQASA-N 1 2 470.547 3.071 40 0 JGABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)[NH+]1CCC(C)CC1 ZINC000006149381 521372224 /nfs/dbraw/zinc/37/22/24/521372224.db2.gz ROBNABRGEVXCGT-NRFANRHFSA-N 1 2 454.575 3.498 40 0 JGABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[N@@H+]1CCC[C@H](C)C1 ZINC000006149509 521373849 /nfs/dbraw/zinc/37/38/49/521373849.db2.gz BFGLMQOTXGGJHX-BTYIYWSLSA-N 1 2 452.559 3.252 40 0 JGABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[N@H+]1CCC[C@H](C)C1 ZINC000006149509 521373858 /nfs/dbraw/zinc/37/38/58/521373858.db2.gz BFGLMQOTXGGJHX-BTYIYWSLSA-N 1 2 452.559 3.252 40 0 JGABLO COc1cc2cc([C@H](c3nnnn3C3CCCC3)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1OC ZINC000006148958 523058708 /nfs/dbraw/zinc/05/87/08/523058708.db2.gz KDTDYCTVARAAGX-JOCHJYFZSA-N 1 2 452.559 3.468 40 0 JGABLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000019236999 524014111 /nfs/dbraw/zinc/01/41/11/524014111.db2.gz GRSNZIXTAIBHDL-GYKHTSFTSA-N 1 2 498.535 3.328 40 0 JGABLO COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)cc1 ZINC000020460095 525009924 /nfs/dbraw/zinc/00/99/24/525009924.db2.gz JIASYTFXBMKYDG-UHFFFAOYSA-N 1 2 476.558 3.393 40 0 JGABLO O=C(c1ccco1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(-c3ccccc3C[NH+]3CCOCC3)ccc12 ZINC000020503605 526832260 /nfs/dbraw/zinc/83/22/60/526832260.db2.gz WBXKPTVLMSDLBX-PZJWPPBQSA-N 1 2 459.546 3.200 40 0 biogenic,in-vitro JGABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1C ZINC000000878883 553814712 /nfs/dbraw/zinc/81/47/12/553814712.db2.gz QFEPHDVRABANOP-UHFFFAOYSA-N 1 2 478.662 3.396 40 0 JGABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1 ZINC000000879675 553815940 /nfs/dbraw/zinc/81/59/40/553815940.db2.gz UZTQAMVFBBYTLG-UHFFFAOYSA-N 1 2 466.607 3.376 40 0 JGABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1C ZINC000000931907 553870216 /nfs/dbraw/zinc/87/02/16/553870216.db2.gz DSPWFNZNIMHOQI-UHFFFAOYSA-N 1 2 456.656 3.486 40 0 JGABLO Cc1ccc(Cn2nnnc2C[NH+]2CCC(NC(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000001344031 553954938 /nfs/dbraw/zinc/95/49/38/553954938.db2.gz HOSSPVXXYXUPFG-UHFFFAOYSA-N 1 2 469.387 3.187 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000001346096 553954984 /nfs/dbraw/zinc/95/49/84/553954984.db2.gz WBZLLDQYLMYVSP-HSZRJFAPSA-N 1 2 461.595 3.094 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000006283172 554526255 /nfs/dbraw/zinc/52/62/55/554526255.db2.gz PYZGXJRJLBQFEV-OSPHWJPCSA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000006283172 554526258 /nfs/dbraw/zinc/52/62/58/554526258.db2.gz PYZGXJRJLBQFEV-OSPHWJPCSA-N 1 2 474.565 3.401 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)[NH+]1CCCCC1)OCCO3 ZINC000006445220 554539692 /nfs/dbraw/zinc/53/96/92/554539692.db2.gz DISGAYPGZOYYTI-JOCHJYFZSA-N 1 2 450.543 3.366 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1CCc1ccccc1)C1CCCC1)OCO3 ZINC000013494298 555403718 /nfs/dbraw/zinc/40/37/18/555403718.db2.gz NTJMCORYOWGODS-UHFFFAOYSA-N 1 2 472.549 3.431 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1CCc1ccccc1)C1CCCC1)OCO3 ZINC000013494298 555403720 /nfs/dbraw/zinc/40/37/20/555403720.db2.gz NTJMCORYOWGODS-UHFFFAOYSA-N 1 2 472.549 3.431 40 0 JGABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013496006 555410460 /nfs/dbraw/zinc/41/04/60/555410460.db2.gz NYMHKNFWXYCVCZ-DEOSSOPVSA-N 1 2 460.582 3.401 40 0 JGABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013496006 555410462 /nfs/dbraw/zinc/41/04/62/555410462.db2.gz NYMHKNFWXYCVCZ-DEOSSOPVSA-N 1 2 460.582 3.401 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499189 555428867 /nfs/dbraw/zinc/42/88/67/555428867.db2.gz MGYGIMCXOZDXPN-RDPSFJRHSA-N 1 2 496.612 3.073 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499189 555428868 /nfs/dbraw/zinc/42/88/68/555428868.db2.gz MGYGIMCXOZDXPN-RDPSFJRHSA-N 1 2 496.612 3.073 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500410 555439616 /nfs/dbraw/zinc/43/96/16/555439616.db2.gz GCSVYKWFLKEFMJ-XUZZJYLKSA-N 1 2 496.612 3.073 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500410 555439621 /nfs/dbraw/zinc/43/96/21/555439621.db2.gz GCSVYKWFLKEFMJ-XUZZJYLKSA-N 1 2 496.612 3.073 40 0 JGABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCCC1 ZINC000013581654 555519813 /nfs/dbraw/zinc/51/98/13/555519813.db2.gz WJKLPILAUFYMIK-UHFFFAOYSA-N 1 2 471.623 3.218 40 0 JGABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)NCCc1ccccc1 ZINC000013581908 555520177 /nfs/dbraw/zinc/52/01/77/555520177.db2.gz LCUXIPLIFSDFLK-UHFFFAOYSA-N 1 2 493.629 3.174 40 0 JGABLO Cc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCC4)cc3)CC2)c1 ZINC000020097938 555632990 /nfs/dbraw/zinc/63/29/90/555632990.db2.gz FFBPZBKFLFVDOT-UHFFFAOYSA-N 1 2 491.679 3.113 40 0 JGABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3OC)cc2c1 ZINC000020109206 555644962 /nfs/dbraw/zinc/64/49/62/555644962.db2.gz LOASROXIZWHUHS-UHFFFAOYSA-N 1 2 464.566 3.465 40 0 JGABLO O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022246338 555896478 /nfs/dbraw/zinc/89/64/78/555896478.db2.gz JOFDICLSHFRZOJ-UDKPXMKSSA-N 1 2 489.641 3.434 40 0 JGABLO CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1Cl ZINC000022248231 555898642 /nfs/dbraw/zinc/89/86/42/555898642.db2.gz WTOPAHHRBPLTLV-NRFANRHFSA-N 1 2 491.013 3.031 40 0 JGABLO CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)ccc1OC)N1CC[NH+](Cc2ccncc2)CC1 ZINC000022928825 555980550 /nfs/dbraw/zinc/98/05/50/555980550.db2.gz HABGHMXNJARBIA-HSZRJFAPSA-N 1 2 465.602 3.138 40 0 JGABLO Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022929127 555981149 /nfs/dbraw/zinc/98/11/49/555981149.db2.gz OORVGYDEFHRALR-AREMUKBSSA-N 1 2 486.551 3.496 40 0 JGABLO COc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022929175 555981210 /nfs/dbraw/zinc/98/12/10/555981210.db2.gz GIGXMWMBNCUOJM-HHHXNRCGSA-N 1 2 498.587 3.366 40 0 JGABLO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000019236996 556337459 /nfs/dbraw/zinc/33/74/59/556337459.db2.gz GRSNZIXTAIBHDL-SGDZTBBFSA-N 1 2 498.535 3.328 40 0 JGABLO O=C(Nc1ccccc1Cl)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000019350025 556343275 /nfs/dbraw/zinc/34/32/75/556343275.db2.gz JLKMDUCFEZEZBO-UHFFFAOYSA-N 1 2 484.940 3.277 40 0 JGABLO Fc1ccccc1[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CC[NH+](Cc2ccco2)CC1 ZINC000019347868 556343303 /nfs/dbraw/zinc/34/33/03/556343303.db2.gz RHPYTLPXMYNISV-XMMPIXPASA-N 1 2 476.512 3.089 40 0 JGABLO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 ZINC000019822704 556392544 /nfs/dbraw/zinc/39/25/44/556392544.db2.gz ZRIMKOIJRMAUTK-UHFFFAOYSA-N 1 2 466.607 3.376 40 0 JGABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 ZINC000019824824 556396147 /nfs/dbraw/zinc/39/61/47/556396147.db2.gz XJEMIHWUPAUCBY-IBGZPJMESA-N 1 2 480.634 3.307 40 0 JGABLO Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)[NH+]3CCC(C)CC3)c(=O)[nH]c12 ZINC000008586237 562940861 /nfs/dbraw/zinc/94/08/61/562940861.db2.gz ATRJWSBCUZSGRD-DEOSSOPVSA-N 1 2 472.549 3.421 40 0 JGABLO COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)[N@H+]2CCC[C@@H]32)c1 ZINC000095346192 569722460 /nfs/dbraw/zinc/72/24/60/569722460.db2.gz ULJJPJQUJPEHNW-DVWBAYGPSA-N 1 2 454.910 3.192 40 0 JGABLO COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)[N@@H+]2CCC[C@@H]32)c1 ZINC000095346192 569722461 /nfs/dbraw/zinc/72/24/61/569722461.db2.gz ULJJPJQUJPEHNW-DVWBAYGPSA-N 1 2 454.910 3.192 40 0 JGABLO COCc1nn2c(nnc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1ccc(F)cc1 ZINC000039963935 569812568 /nfs/dbraw/zinc/81/25/68/569812568.db2.gz UNZJZJAUHOZLCQ-UHFFFAOYSA-N 1 2 474.540 3.343 40 0 JGABLO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000103518880 569835675 /nfs/dbraw/zinc/83/56/75/569835675.db2.gz HMGCLYHTDAFRSV-XWFIKDQWSA-N 1 2 499.976 3.236 40 0 JGABLO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000103518880 569835677 /nfs/dbraw/zinc/83/56/77/569835677.db2.gz HMGCLYHTDAFRSV-XWFIKDQWSA-N 1 2 499.976 3.236 40 0 JGABLO Cc1cc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(C)(=O)=O)ccc1Br ZINC000216264086 569878054 /nfs/dbraw/zinc/87/80/54/569878054.db2.gz ONQVIIOOMKLKFJ-UHFFFAOYSA-N 1 2 477.384 3.026 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000216406069 569878732 /nfs/dbraw/zinc/87/87/32/569878732.db2.gz NQNUIYQYRFDLRO-XMMPIXPASA-N 1 2 474.542 3.145 40 0 JGABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000222849303 569892644 /nfs/dbraw/zinc/89/26/44/569892644.db2.gz NRLSPCLNOVZBMX-GOSISDBHSA-N 1 2 478.420 3.402 40 0 JGABLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cccnc1 ZINC000223130859 569900489 /nfs/dbraw/zinc/90/04/89/569900489.db2.gz MAOJLCUEINJVPB-RPWUZVMVSA-N 1 2 462.623 3.189 40 0 JGABLO CCOc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1Cl ZINC000223136807 569900694 /nfs/dbraw/zinc/90/06/94/569900694.db2.gz BJCQGWHALGIWOU-UHFFFAOYSA-N 1 2 451.976 3.236 40 0 JGABLO COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223153057 569901263 /nfs/dbraw/zinc/90/12/63/569901263.db2.gz YYWOECRZTOJZNB-BJKOFHAPSA-N 1 2 463.607 3.186 40 0 JGABLO Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000223151992 569901321 /nfs/dbraw/zinc/90/13/21/569901321.db2.gz YRWGGKZPYOYYHU-PKTZIBPZSA-N 1 2 451.571 3.316 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1CC[NH+]1CCOCC1 ZINC000223155310 569901352 /nfs/dbraw/zinc/90/13/52/569901352.db2.gz ATMWBZPWOUFOEA-FGZHOGPDSA-N 1 2 469.014 3.225 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1CCC[NH+]1CCOCC1 ZINC000223198667 569903094 /nfs/dbraw/zinc/90/30/94/569903094.db2.gz ZCTKWZUPVHSJLW-BJKOFHAPSA-N 1 2 462.623 3.021 40 0 JGABLO CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000223597652 569917313 /nfs/dbraw/zinc/91/73/13/569917313.db2.gz FTXFFGVHSLAUSU-NOENIZQJSA-N 1 2 471.623 3.097 40 0 JGABLO CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408598310 569967989 /nfs/dbraw/zinc/96/79/89/569967989.db2.gz YZWDIWFMXWCAOP-RMKNXTFCSA-N 1 2 469.651 3.411 40 0 JGABLO Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)cc2)cc1Cl ZINC000408604152 569970287 /nfs/dbraw/zinc/97/02/87/569970287.db2.gz LDBYTHFVGCDKQR-UHFFFAOYSA-N 1 2 462.959 3.231 40 0 JGABLO COC(=O)c1c2c(sc1NC(=O)[C@H](C)N1c3cccc4cccc(c34)S1(=O)=O)C[N@@H+](C)CC2 ZINC000408616120 569975275 /nfs/dbraw/zinc/97/52/75/569975275.db2.gz WCAQJBPFGUICGU-ZDUSSCGKSA-N 1 2 485.587 3.212 40 0 JGABLO COC(=O)c1c2c(sc1NC(=O)[C@H](C)N1c3cccc4cccc(c34)S1(=O)=O)C[N@H+](C)CC2 ZINC000408616120 569975276 /nfs/dbraw/zinc/97/52/76/569975276.db2.gz WCAQJBPFGUICGU-ZDUSSCGKSA-N 1 2 485.587 3.212 40 0 JGABLO CCOc1ccc(N([C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000408616547 569975604 /nfs/dbraw/zinc/97/56/04/569975604.db2.gz GZMCGONBJNEJAM-MAIVGLDJSA-N 1 2 471.623 3.097 40 0 JGABLO CCOc1ccc(N([C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000408616556 569975658 /nfs/dbraw/zinc/97/56/58/569975658.db2.gz GZMCGONBJNEJAM-OGECGYFKSA-N 1 2 471.623 3.097 40 0 JGABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2Cl)cc1C ZINC000408622116 569978637 /nfs/dbraw/zinc/97/86/37/569978637.db2.gz ULXZBMQWTLABSD-UHFFFAOYSA-N 1 2 466.003 3.210 40 0 JGABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(Br)cc1 ZINC000408623579 569979291 /nfs/dbraw/zinc/97/92/91/569979291.db2.gz YDJNLFIPPKKKMV-VMPITWQZSA-N 1 2 492.439 3.073 40 0 JGABLO CCOc1ccccc1N(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000408629772 569981901 /nfs/dbraw/zinc/98/19/01/569981901.db2.gz HRMUSLYNLOTYRY-UHFFFAOYSA-N 1 2 476.986 3.337 40 0 JGABLO COc1cc(C[NH+]2CCN(C(=S)Nc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC ZINC000225223508 569983691 /nfs/dbraw/zinc/98/36/91/569983691.db2.gz MOUKYOBEZFKBCO-UHFFFAOYSA-N 1 2 491.610 3.253 40 0 JGABLO COc1ccc([C@@H]2C(C(=O)NCc3ccccc3)=C(C)[NH+]=C3N=CNN32)cc1Br ZINC000408702308 570022364 /nfs/dbraw/zinc/02/23/64/570022364.db2.gz BAGUBSRTTGEVNG-LJQANCHMSA-N 1 2 454.328 3.307 40 0 JGABLO COc1ccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)[NH+]=C3N=CNN32)cc1Br ZINC000408702307 570022425 /nfs/dbraw/zinc/02/24/25/570022425.db2.gz BAGUBSRTTGEVNG-IBGZPJMESA-N 1 2 454.328 3.307 40 0 JGABLO O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408704338 570023926 /nfs/dbraw/zinc/02/39/26/570023926.db2.gz MHCOSZGVZHQKPD-UHFFFAOYSA-N 1 2 493.585 3.202 40 0 JGABLO Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCOCC1)S(C)(=O)=O ZINC000225869747 570025863 /nfs/dbraw/zinc/02/58/63/570025863.db2.gz ZSHLOCMWAGCZAN-UHFFFAOYSA-N 1 2 494.057 3.343 40 0 JGABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1 ZINC000225904882 570026802 /nfs/dbraw/zinc/02/68/02/570026802.db2.gz AYPLUFVGLWWFTH-UHFFFAOYSA-N 1 2 490.633 3.450 40 0 JGABLO C[C@@H]1CCC[N@@H+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000229869847 570041610 /nfs/dbraw/zinc/04/16/10/570041610.db2.gz FCTAXZFDHIZNLA-IQMFZBJNSA-N 1 2 476.512 3.252 40 0 JGABLO C[C@@H]1CCC[N@H+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000229869847 570041611 /nfs/dbraw/zinc/04/16/11/570041611.db2.gz FCTAXZFDHIZNLA-IQMFZBJNSA-N 1 2 476.512 3.252 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500545 570102203 /nfs/dbraw/zinc/10/22/03/570102203.db2.gz VQUSPYSDSVKHGT-WIYYLYMNSA-N 1 2 492.536 3.429 40 0 JGABLO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500545 570102204 /nfs/dbraw/zinc/10/22/04/570102204.db2.gz VQUSPYSDSVKHGT-WIYYLYMNSA-N 1 2 492.536 3.429 40 0 JGABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC2(C[C@@H](Oc3ccccc3)CO2)CC1 ZINC000257201614 570108165 /nfs/dbraw/zinc/10/81/65/570108165.db2.gz AIICAFJYOYEXCC-RUZDIDTESA-N 1 2 466.578 3.240 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ncc(Cc4ccccc4)s3)CC[N@@H+]2C)c1 ZINC000257212406 570111707 /nfs/dbraw/zinc/11/17/07/570111707.db2.gz CDGUBLQRPRVHDW-JOCHJYFZSA-N 1 2 463.607 3.021 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ncc(Cc4ccccc4)s3)CC[N@H+]2C)c1 ZINC000257212406 570111709 /nfs/dbraw/zinc/11/17/09/570111709.db2.gz CDGUBLQRPRVHDW-JOCHJYFZSA-N 1 2 463.607 3.021 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OC)c(NCc4ccncc4)c3)CC[N@@H+]2C)c1 ZINC000257221951 570114745 /nfs/dbraw/zinc/11/47/45/570114745.db2.gz DRGUFUWKPFHUEF-DEOSSOPVSA-N 1 2 473.577 3.191 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OC)c(NCc4ccncc4)c3)CC[N@H+]2C)c1 ZINC000257221951 570114746 /nfs/dbraw/zinc/11/47/46/570114746.db2.gz DRGUFUWKPFHUEF-DEOSSOPVSA-N 1 2 473.577 3.191 40 0 JGABLO NC(=O)C[C@]1(COc2cccc(Cl)c2)C[N@H+](Cc2cnn(Cc3ccccc3)c2)CCO1 ZINC000257223129 570115033 /nfs/dbraw/zinc/11/50/33/570115033.db2.gz DVYZJJPPCCZYDN-XMMPIXPASA-N 1 2 454.958 3.110 40 0 JGABLO NC(=O)C[C@]1(COc2cccc(Cl)c2)C[N@@H+](Cc2cnn(Cc3ccccc3)c2)CCO1 ZINC000257223129 570115034 /nfs/dbraw/zinc/11/50/34/570115034.db2.gz DVYZJJPPCCZYDN-XMMPIXPASA-N 1 2 454.958 3.110 40 0 JGABLO CCc1nc2ccccc2n1CCC(=O)N(C)C[C@]1(O)CCN(c2cc(C)[nH+]c3ccncc32)C1 ZINC000257236982 570119168 /nfs/dbraw/zinc/11/91/68/570119168.db2.gz HERKEUVQAFAVLR-HHHXNRCGSA-N 1 2 472.593 3.340 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4cccnc4)c3)CC[N@@H+]2C)c1 ZINC000257237616 570119480 /nfs/dbraw/zinc/11/94/80/570119480.db2.gz HHIDEXZZYOPWRC-RUZDIDTESA-N 1 2 457.578 3.491 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4cccnc4)c3)CC[N@H+]2C)c1 ZINC000257237616 570119481 /nfs/dbraw/zinc/11/94/81/570119481.db2.gz HHIDEXZZYOPWRC-RUZDIDTESA-N 1 2 457.578 3.491 40 0 JGABLO COc1cccc(C(=O)N2CCCC[C@H]3C[N@H+](CC(=O)Nc4nc(C)c(C)s4)C[C@H]32)c1OC ZINC000257276532 570131590 /nfs/dbraw/zinc/13/15/90/570131590.db2.gz NUDUHRMZLKZEFL-PKOBYXMFSA-N 1 2 472.611 3.342 40 0 JGABLO COc1cccc(C(=O)N2CCCC[C@H]3C[N@@H+](CC(=O)Nc4nc(C)c(C)s4)C[C@H]32)c1OC ZINC000257276532 570131591 /nfs/dbraw/zinc/13/15/91/570131591.db2.gz NUDUHRMZLKZEFL-PKOBYXMFSA-N 1 2 472.611 3.342 40 0 JGABLO Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)[C@@H]3COCC[N@@H+]3C3CCOCC3)CC2)n1 ZINC000257280697 570132888 /nfs/dbraw/zinc/13/28/88/570132888.db2.gz OLZCHYMMGMMHSF-QHCPKHFHSA-N 1 2 466.582 3.163 40 0 JGABLO Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)[C@@H]3COCC[N@H+]3C3CCOCC3)CC2)n1 ZINC000257280697 570132890 /nfs/dbraw/zinc/13/28/90/570132890.db2.gz OLZCHYMMGMMHSF-QHCPKHFHSA-N 1 2 466.582 3.163 40 0 JGABLO CC(=O)N1CCN(C(=O)c2ccccc2C[NH+]2CCOCC2)[C@H](c2ccc(OC(C)C)cc2)C1 ZINC000257282218 570133216 /nfs/dbraw/zinc/13/32/16/570133216.db2.gz OSXPYUGFCFMNOB-SANMLTNESA-N 1 2 465.594 3.352 40 0 JGABLO CN([C@H]1CCCN(C(=O)c2cccc(Cn3cc[nH+]c3)c2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000257330947 570147837 /nfs/dbraw/zinc/14/78/37/570147837.db2.gz XQSUTRWQGOJLGH-DEOSSOPVSA-N 1 2 466.607 3.388 40 0 JGABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCOC[C@H](Cc2ccc3ccoc3c2)C1 ZINC000257331765 570148162 /nfs/dbraw/zinc/14/81/62/570148162.db2.gz XUEHDDRDMBCFGK-JOCHJYFZSA-N 1 2 464.562 3.475 40 0 JGABLO Cc1cccc(Oc2nccnc2C2CCN(C(=O)[C@H]3COCC[N@@H+]3C3CCOCC3)CC2)c1 ZINC000257344932 570151851 /nfs/dbraw/zinc/15/18/51/570151851.db2.gz ZZHGVGMNOLMCAY-HSZRJFAPSA-N 1 2 466.582 3.163 40 0 JGABLO Cc1cccc(Oc2nccnc2C2CCN(C(=O)[C@H]3COCC[N@H+]3C3CCOCC3)CC2)c1 ZINC000257344932 570151852 /nfs/dbraw/zinc/15/18/52/570151852.db2.gz ZZHGVGMNOLMCAY-HSZRJFAPSA-N 1 2 466.582 3.163 40 0 JGABLO COc1cc(Cl)cc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1OC ZINC000261362986 570167757 /nfs/dbraw/zinc/16/77/57/570167757.db2.gz FPCNTEMTTACNMC-FQEVSTJZSA-O 1 2 459.935 3.443 40 0 JGABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc2c(cc1Br)OCO2 ZINC000261363803 570168266 /nfs/dbraw/zinc/16/82/66/570168266.db2.gz WEDQDQUHIRCKCV-LJQANCHMSA-O 1 2 488.343 3.263 40 0 JGABLO CCC(=O)Oc1c(OC)cccc1[C@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261364740 570168740 /nfs/dbraw/zinc/16/87/40/570168740.db2.gz NJSLIWLNRCFDRK-QHCPKHFHSA-O 1 2 481.554 3.486 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc(C(=O)OC)cc1 ZINC000261365093 570168874 /nfs/dbraw/zinc/16/88/74/570168874.db2.gz PZOSRJJRCDMEHO-NRFANRHFSA-O 1 2 451.528 3.339 40 0 JGABLO Cc1cc(C[NH+]2CCC3(CC2)Cc2nnc(C(=O)NCc4ccco4)n2-c2ccccc2O3)no1 ZINC000306134370 570178388 /nfs/dbraw/zinc/17/83/88/570178388.db2.gz NLDYJVLDHZMEBM-UHFFFAOYSA-N 1 2 474.521 3.056 40 0 JGABLO O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000409314705 570199989 /nfs/dbraw/zinc/19/99/89/570199989.db2.gz GWTBWFCIPCMZCD-UHFFFAOYSA-N 1 2 457.596 3.336 40 0 JGABLO CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)cc1 ZINC000408577969 570206234 /nfs/dbraw/zinc/20/62/34/570206234.db2.gz JQNPTWQRAQQOOO-OAQYLSRUSA-N 1 2 489.576 3.022 40 0 JGABLO c1csc([C@H](c2nnnn2Cc2ccccc2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000001337551 194095623 /nfs/dbraw/zinc/09/56/23/194095623.db2.gz KFMDBSVVLHQBLR-XMMPIXPASA-N 1 2 474.590 3.419 40 0 JGABLO COc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(I)cc2)CC1 ZINC000003567437 194338094 /nfs/dbraw/zinc/33/80/94/194338094.db2.gz ZAQWTBRHUDYDHF-UHFFFAOYSA-N 1 2 451.308 3.061 40 0 JGABLO Cc1cccc2cc([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)[NH+]3CCC(C)CC3)c(=O)[nH]c12 ZINC000008586238 194456679 /nfs/dbraw/zinc/45/66/79/194456679.db2.gz ATRJWSBCUZSGRD-XMMPIXPASA-N 1 2 472.549 3.421 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000012713251 195095963 /nfs/dbraw/zinc/09/59/63/195095963.db2.gz QDMVAQYEIHQARH-VOIUYBSRSA-N 1 2 488.548 3.122 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000012713251 195095966 /nfs/dbraw/zinc/09/59/66/195095966.db2.gz QDMVAQYEIHQARH-VOIUYBSRSA-N 1 2 488.548 3.122 40 0 JGABLO CCOC(=O)[C@@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000012497174 521181926 /nfs/dbraw/zinc/18/19/26/521181926.db2.gz ZHZSLMADHRXPPU-IMBSWCNGSA-N 1 2 486.524 3.093 40 0 JGABLO COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000012418654 522934906 /nfs/dbraw/zinc/93/49/06/522934906.db2.gz GNGWXSYWMDWUTA-CYSDGLOUSA-N 1 2 458.555 3.290 40 0 biogenic,in-vitro JGABLO COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)cc(OC)c1OC ZINC000012418654 522934920 /nfs/dbraw/zinc/93/49/20/522934920.db2.gz GNGWXSYWMDWUTA-CYSDGLOUSA-N 1 2 458.555 3.290 40 0 biogenic,in-vitro JGABLO COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCCCC3)c(=O)[nH]c2cc1OC ZINC000006239497 523057864 /nfs/dbraw/zinc/05/78/64/523057864.db2.gz PTVZPXDZRJGRKI-QHCPKHFHSA-N 1 2 460.538 3.155 40 0 JGABLO COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)N3CC[NH+](C)CC3)cc2c1 ZINC000020448332 523846059 /nfs/dbraw/zinc/84/60/59/523846059.db2.gz JKUSGKVAZIQXAH-UHFFFAOYSA-N 1 2 473.620 3.431 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[NH+]2CCC(C)CC2)cc1 ZINC000006148984 524268142 /nfs/dbraw/zinc/26/81/42/524268142.db2.gz LKJVEDUODDEDMG-XMMPIXPASA-N 1 2 488.548 3.122 40 0 JGABLO Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(C)c1 ZINC000016267401 524313748 /nfs/dbraw/zinc/31/37/48/524313748.db2.gz XUOXQURYNFVGLM-DHZHZOJOSA-N 1 2 455.624 3.090 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000020454698 525022058 /nfs/dbraw/zinc/02/20/58/525022058.db2.gz REJJATQEHJPDAD-UHFFFAOYSA-N 1 2 468.579 3.232 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000044842321 525026760 /nfs/dbraw/zinc/02/67/60/525026760.db2.gz LUQBOBHFGAICMW-UHFFFAOYSA-N 1 2 468.579 3.376 40 0 JGABLO COc1cccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccccc2)c1 ZINC000022428614 526133755 /nfs/dbraw/zinc/13/37/55/526133755.db2.gz LGYRYHYADYKYPQ-UHFFFAOYSA-N 1 2 476.558 3.393 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020455259 526741376 /nfs/dbraw/zinc/74/13/76/526741376.db2.gz TZJWLMZLQHPMPZ-QHCPKHFHSA-N 1 2 466.607 3.163 40 0 JGABLO O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016450909 526966177 /nfs/dbraw/zinc/96/61/77/526966177.db2.gz ZGCRQYRZBHYGQA-RMKNXTFCSA-N 1 2 483.634 3.144 40 0 JGABLO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(I)cc1 ZINC000016401486 527459929 /nfs/dbraw/zinc/45/99/29/527459929.db2.gz IAIHSGWVPSGHNI-UHFFFAOYSA-N 1 2 481.359 3.250 40 0 JGABLO COC(=O)c1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000000885181 553824261 /nfs/dbraw/zinc/82/42/61/553824261.db2.gz IIVXRMWCMDAOTF-UHFFFAOYSA-N 1 2 494.617 3.154 40 0 JGABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 ZINC000000924116 553859260 /nfs/dbraw/zinc/85/92/60/553859260.db2.gz MSYHDVYYQDECKN-UHFFFAOYSA-N 1 2 478.662 3.342 40 0 JGABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1C ZINC000000931902 553870227 /nfs/dbraw/zinc/87/02/27/553870227.db2.gz ZAZUKLKAIRCBPZ-UHFFFAOYSA-N 1 2 478.662 3.396 40 0 JGABLO COc1cc([C@H]2C(C(N)=O)=C(C)[NH+]=C3N=CNN32)cc(Br)c1OCc1ccc(C)cc1 ZINC000000960114 553886724 /nfs/dbraw/zinc/88/67/24/553886724.db2.gz GNXDHCJDQKAHQX-IBGZPJMESA-N 1 2 484.354 3.364 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)[NH+]2CCCCC2)cc1 ZINC000006239835 554520976 /nfs/dbraw/zinc/52/09/76/554520976.db2.gz YCSIUMUVVIJRPQ-HSZRJFAPSA-N 1 2 460.538 3.155 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](C(C)C)[N@H+](CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006301345 554529813 /nfs/dbraw/zinc/52/98/13/554529813.db2.gz UDSQSBZWMGXIEP-RUZDIDTESA-N 1 2 490.608 3.380 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](C(C)C)[N@@H+](CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006301345 554529818 /nfs/dbraw/zinc/52/98/18/554529818.db2.gz UDSQSBZWMGXIEP-RUZDIDTESA-N 1 2 490.608 3.380 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)[NH+]1CCCCCC1)OCCO3 ZINC000006445210 554539533 /nfs/dbraw/zinc/53/95/33/554539533.db2.gz GGNJGEIUZQZOJA-JOCHJYFZSA-N 1 2 450.543 3.366 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCCCCC1)OCCO3 ZINC000006445512 554539926 /nfs/dbraw/zinc/53/99/26/554539926.db2.gz XTCWHOMMHBYRTP-XMMPIXPASA-N 1 2 490.539 3.439 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495986 555410506 /nfs/dbraw/zinc/41/05/06/555410506.db2.gz REFGVCZQAZLPSI-QFIPXVFZSA-N 1 2 464.545 3.346 40 0 JGABLO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495986 555410508 /nfs/dbraw/zinc/41/05/08/555410508.db2.gz REFGVCZQAZLPSI-QFIPXVFZSA-N 1 2 464.545 3.346 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000013496038 555410811 /nfs/dbraw/zinc/41/08/11/555410811.db2.gz RSSLCEUWCZHMEY-RUZDIDTESA-N 1 2 490.608 3.492 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](CC)c3nnnn3CCc3ccccc3)cc2c1 ZINC000013496038 555410813 /nfs/dbraw/zinc/41/08/13/555410813.db2.gz RSSLCEUWCZHMEY-RUZDIDTESA-N 1 2 490.608 3.492 40 0 JGABLO COc1ccc2[nH]c(=O)c(C[N@H+](CCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498670 555423365 /nfs/dbraw/zinc/42/33/65/555423365.db2.gz GEQQRJNJHRACNO-JOCHJYFZSA-N 1 2 454.575 3.220 40 0 JGABLO COc1ccc2[nH]c(=O)c(C[N@@H+](CCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498670 555423366 /nfs/dbraw/zinc/42/33/66/555423366.db2.gz GEQQRJNJHRACNO-JOCHJYFZSA-N 1 2 454.575 3.220 40 0 JGABLO Cc1cccc2cc(C[N@@H+](CCCN3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000013500295 555438551 /nfs/dbraw/zinc/43/85/51/555438551.db2.gz CRGFLNSIKNHSSP-XMMPIXPASA-N 1 2 495.672 3.500 40 0 JGABLO Cc1cccc2cc(C[N@H+](CCCN3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000013500295 555438554 /nfs/dbraw/zinc/43/85/54/555438554.db2.gz CRGFLNSIKNHSSP-XMMPIXPASA-N 1 2 495.672 3.500 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](C(C)C)[N@H+](CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000013500553 555441457 /nfs/dbraw/zinc/44/14/57/555441457.db2.gz OYTZOEOPXWLEPH-VWLOTQADSA-N 1 2 490.608 3.462 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](C(C)C)[N@@H+](CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000013500553 555441458 /nfs/dbraw/zinc/44/14/58/555441458.db2.gz OYTZOEOPXWLEPH-VWLOTQADSA-N 1 2 490.608 3.462 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500548 555441519 /nfs/dbraw/zinc/44/15/19/555441519.db2.gz CQPHIZHDHUOYIM-XMMPIXPASA-N 1 2 460.582 3.453 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500548 555441522 /nfs/dbraw/zinc/44/15/22/555441522.db2.gz CQPHIZHDHUOYIM-XMMPIXPASA-N 1 2 460.582 3.453 40 0 JGABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C[C@@H]1CCCO1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019940683 555559132 /nfs/dbraw/zinc/55/91/32/555559132.db2.gz ZEPADLLWURPNBF-URXFXBBRSA-N 1 2 474.565 3.314 40 0 JGABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C[C@@H]1CCCO1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019940683 555559134 /nfs/dbraw/zinc/55/91/34/555559134.db2.gz ZEPADLLWURPNBF-URXFXBBRSA-N 1 2 474.565 3.314 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 ZINC000020050772 555620074 /nfs/dbraw/zinc/62/00/74/555620074.db2.gz XFNBPIRZCKTPKT-UHFFFAOYSA-N 1 2 466.607 3.163 40 0 JGABLO COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(C[NH+]3CCOCC3)cc2)c(F)c1F ZINC000014271338 555765857 /nfs/dbraw/zinc/76/58/57/555765857.db2.gz WZYRFXCVGZUQRJ-UHFFFAOYSA-N 1 2 457.449 3.211 40 0 JGABLO O[C@@H](CSc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022851028 555956948 /nfs/dbraw/zinc/95/69/48/555956948.db2.gz JOMBZLFCXNSKEQ-OAQYLSRUSA-N 1 2 496.587 3.491 40 0 in-man JGABLO CCC[C@H](c1nnnn1C(C)(C)C)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022928406 555979069 /nfs/dbraw/zinc/97/90/69/555979069.db2.gz CPGPCRJNMFQYQK-HSZRJFAPSA-N 1 2 481.645 3.254 40 0 JGABLO CN(c1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1cccs1 ZINC000026113992 556244764 /nfs/dbraw/zinc/24/47/64/556244764.db2.gz CKCOKZWLIGUPHX-UHFFFAOYSA-N 1 2 499.614 3.260 40 0 JGABLO O=C(c1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000026417073 556253473 /nfs/dbraw/zinc/25/34/73/556253473.db2.gz YGSFUSMOVYTSFM-UHFFFAOYSA-N 1 2 463.603 3.166 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1Cc1ccc(F)cc1)C1CCCC1)OCO3 ZINC000013065573 556264069 /nfs/dbraw/zinc/26/40/69/556264069.db2.gz MMGXRULBGVMOQR-UHFFFAOYSA-N 1 2 476.512 3.376 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1Cc1ccc(F)cc1)C1CCCC1)OCO3 ZINC000013065573 556264070 /nfs/dbraw/zinc/26/40/70/556264070.db2.gz MMGXRULBGVMOQR-UHFFFAOYSA-N 1 2 476.512 3.376 40 0 JGABLO O=C(c1ccc(Br)cc1)[C@@H]([C@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019364962 556345785 /nfs/dbraw/zinc/34/57/85/556345785.db2.gz XVUNOWUMMAEDOT-FCHUYYIVSA-N 1 2 459.384 3.406 40 0 JGABLO O=C(Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019372230 556347463 /nfs/dbraw/zinc/34/74/63/556347463.db2.gz INGLNWSIGVWBAE-UHFFFAOYSA-N 1 2 493.585 3.217 40 0 JGABLO CC(C)(C)CC(=O)N[C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]12CCC(=O)NCC[NH+]1CCOCC1 ZINC000035442595 560079724 /nfs/dbraw/zinc/07/97/24/560079724.db2.gz LLAIRUJARUUXLC-YDNHHRFVSA-N 1 2 479.706 3.103 40 0 biogenic,in-vitro JGABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000033937138 569638423 /nfs/dbraw/zinc/63/84/23/569638423.db2.gz JORQLLYKFZWWQW-YTFSRNRJSA-N 1 2 480.613 3.443 40 0 JGABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000033937138 569638426 /nfs/dbraw/zinc/63/84/26/569638426.db2.gz JORQLLYKFZWWQW-YTFSRNRJSA-N 1 2 480.613 3.443 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000033937291 569638970 /nfs/dbraw/zinc/63/89/70/569638970.db2.gz SGAIOHAAJQPJOY-IRLDBZIGSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000033937291 569638971 /nfs/dbraw/zinc/63/89/71/569638971.db2.gz SGAIOHAAJQPJOY-IRLDBZIGSA-N 1 2 468.602 3.036 40 0 JGABLO COC(=O)[C@@]1(CCSC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000100422494 569759925 /nfs/dbraw/zinc/75/99/25/569759925.db2.gz AORBUQKCWPVNQK-IFOBJOEFSA-N 1 2 480.586 3.313 40 0 JGABLO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000100422546 569759987 /nfs/dbraw/zinc/75/99/87/569759987.db2.gz GRSNZIXTAIBHDL-MGQBIDJDSA-N 1 2 498.535 3.328 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000038771706 569807530 /nfs/dbraw/zinc/80/75/30/569807530.db2.gz SYGGMVHGNOHYBW-QHCPKHFHSA-N 1 2 466.607 3.163 40 0 JGABLO COCc1nn2c(ncc(C(=O)N3CC[NH+](C)CC3)c2C)c1-c1ccc(Br)cc1 ZINC000038829805 569808404 /nfs/dbraw/zinc/80/84/04/569808404.db2.gz DGQLIKFPKVMTEN-UHFFFAOYSA-N 1 2 458.360 3.001 40 0 JGABLO CCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1OC ZINC000039986410 569813232 /nfs/dbraw/zinc/81/32/32/569813232.db2.gz FIFYVLHBLSOHNB-FMIVXFBMSA-N 1 2 471.623 3.197 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc4ccccc43)c2)CC1 ZINC000222881265 569893419 /nfs/dbraw/zinc/89/34/19/569893419.db2.gz CBKZWRZJQQMWAN-UHFFFAOYSA-N 1 2 457.983 3.359 40 0 JGABLO C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc2c(c1)CCCC2 ZINC000222982592 569896084 /nfs/dbraw/zinc/89/60/84/569896084.db2.gz PICKODMHZKLKKC-LJQANCHMSA-N 1 2 455.624 3.134 40 0 JGABLO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1F ZINC000223059398 569898120 /nfs/dbraw/zinc/89/81/20/569898120.db2.gz MVZKAQRJNULVJV-YRNVUSSQSA-N 1 2 459.587 3.230 40 0 JGABLO Cc1[nH+]ccn1-c1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000223127271 569900314 /nfs/dbraw/zinc/90/03/14/569900314.db2.gz UJFFEHSZPJKLHK-UHFFFAOYSA-N 1 2 468.564 3.071 40 0 JGABLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1cccnc1 ZINC000223129150 569900397 /nfs/dbraw/zinc/90/03/97/569900397.db2.gz GVPUHILFDSCPRI-DQEYMECFSA-N 1 2 476.650 3.248 40 0 JGABLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1ccco1 ZINC000223131643 569900464 /nfs/dbraw/zinc/90/04/64/569900464.db2.gz NFQMFCBVRDLIFJ-DNQXCXABSA-N 1 2 465.623 3.446 40 0 JGABLO CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223134446 569900618 /nfs/dbraw/zinc/90/06/18/569900618.db2.gz WJOMSVMKKUVHJZ-DEOSSOPVSA-N 1 2 472.029 3.384 40 0 JGABLO COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223152859 569901278 /nfs/dbraw/zinc/90/12/78/569901278.db2.gz QAEBSWMKDLISLC-ZEQRLZLVSA-N 1 2 463.607 3.186 40 0 JGABLO COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223167082 569901746 /nfs/dbraw/zinc/90/17/46/569901746.db2.gz YQNAZHNEGHTNAJ-RPWUZVMVSA-N 1 2 492.601 3.433 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc43)ccc2Cl)CC1 ZINC000223560549 569916091 /nfs/dbraw/zinc/91/60/91/569916091.db2.gz FGBBSJIHUKUODN-UHFFFAOYSA-N 1 2 488.009 3.238 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCOc1ccc(C(C)(C)C)cc1 ZINC000223650874 569918902 /nfs/dbraw/zinc/91/89/02/569918902.db2.gz LPOBLWQCJPRHAX-UHFFFAOYSA-N 1 2 473.639 3.037 40 0 JGABLO CC(C)c1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000223799631 569923774 /nfs/dbraw/zinc/92/37/74/569923774.db2.gz JRVPPBCOYYAODX-UHFFFAOYSA-N 1 2 480.030 3.208 40 0 JGABLO O=C(Nc1nnc(S(=O)(=O)NCCC[N@@H+]2CCc3ccccc3C2)s1)c1ccccc1Cl ZINC000224635295 569951712 /nfs/dbraw/zinc/95/17/12/569951712.db2.gz AWSPVAWTAYEVAR-UHFFFAOYSA-N 1 2 492.026 3.171 40 0 JGABLO O=C(Nc1nnc(S(=O)(=O)NCCC[N@H+]2CCc3ccccc3C2)s1)c1ccccc1Cl ZINC000224635295 569951713 /nfs/dbraw/zinc/95/17/13/569951713.db2.gz AWSPVAWTAYEVAR-UHFFFAOYSA-N 1 2 492.026 3.171 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2Cl)CC1 ZINC000224685813 569953538 /nfs/dbraw/zinc/95/35/38/569953538.db2.gz GQMWCMPXWJPYRU-UHFFFAOYSA-N 1 2 475.920 3.225 40 0 JGABLO Cc1[nH+]ccn1-c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000224781334 569957306 /nfs/dbraw/zinc/95/73/06/569957306.db2.gz QMHNNOLLBJVFTN-UHFFFAOYSA-N 1 2 468.564 3.071 40 0 JGABLO CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000224883762 569961824 /nfs/dbraw/zinc/96/18/24/569961824.db2.gz WXIOEEZAKGSISJ-INIZCTEOSA-N 1 2 450.004 3.330 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCCC4)cc3)c2)CC1 ZINC000224929061 569963746 /nfs/dbraw/zinc/96/37/46/569963746.db2.gz NNBOZJYLZNYDPV-UHFFFAOYSA-N 1 2 463.003 3.129 40 0 JGABLO CNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1C ZINC000408609434 569972138 /nfs/dbraw/zinc/97/21/38/569972138.db2.gz SXVJBKMOCZTUAB-UHFFFAOYSA-N 1 2 463.603 3.451 40 0 JGABLO O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000408617939 569976496 /nfs/dbraw/zinc/97/64/96/569976496.db2.gz HZBHZJDJYBTNEV-UHFFFAOYSA-N 1 2 477.384 3.047 40 0 JGABLO Cc1ccc(Cl)cc1N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(C)(=O)=O ZINC000408619402 569977271 /nfs/dbraw/zinc/97/72/71/569977271.db2.gz MEFBVUUVFAKXTG-RMKNXTFCSA-N 1 2 462.015 3.272 40 0 JGABLO Cc1ccccc1CN(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000408623510 569979306 /nfs/dbraw/zinc/97/93/06/569979306.db2.gz RTMFWEYYLYUPJF-UHFFFAOYSA-N 1 2 460.987 3.242 40 0 JGABLO Cc1cccc(CN(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000408625185 569980070 /nfs/dbraw/zinc/98/00/70/569980070.db2.gz XFULDKOBDIWCPF-UHFFFAOYSA-N 1 2 460.987 3.242 40 0 JGABLO CC(C)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)s1 ZINC000225317130 569990161 /nfs/dbraw/zinc/99/01/61/569990161.db2.gz RAUWDHOBHPZQBN-UHFFFAOYSA-N 1 2 490.076 3.128 40 0 JGABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)NC1CCCCC1 ZINC000408675924 570010547 /nfs/dbraw/zinc/01/05/47/570010547.db2.gz LZVOBBHGVPAXLG-UHFFFAOYSA-N 1 2 471.623 3.264 40 0 JGABLO Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225882601 570026255 /nfs/dbraw/zinc/02/62/55/570026255.db2.gz XHXSDWZOINUCGF-UHFFFAOYSA-N 1 2 484.647 3.395 40 0 JGABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245230812 570056765 /nfs/dbraw/zinc/05/67/65/570056765.db2.gz ZHZSLMADHRXPPU-GFXAMXPBSA-N 1 2 486.524 3.093 40 0 JGABLO COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C2=O)cc1 ZINC000408961444 570085978 /nfs/dbraw/zinc/08/59/78/570085978.db2.gz SWDMNOQYWNILQJ-JCMHNJIXSA-N 1 2 459.506 3.083 40 0 JGABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccccn1)CC2=O)NC1CC1 ZINC000253404570 570097044 /nfs/dbraw/zinc/09/70/44/570097044.db2.gz RDXUITLDUIDHDD-BQNLEMKZSA-N 1 2 474.605 3.166 40 0 JGABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccccn1)CC2=O)NC1CC1 ZINC000253404570 570097045 /nfs/dbraw/zinc/09/70/45/570097045.db2.gz RDXUITLDUIDHDD-BQNLEMKZSA-N 1 2 474.605 3.166 40 0 JGABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCOC[C@@]2(CN(c3cccc(Cl)c3)C(=O)O2)C1 ZINC000257204162 570109153 /nfs/dbraw/zinc/10/91/53/570109153.db2.gz ATHOIZDNUFLAQU-DEOSSOPVSA-N 1 2 466.925 3.453 40 0 JGABLO COCCn1cnc2cc(C(=O)N(C)C[C@]3(O)CCCN(c4cc(C)[nH+]c5ccncc54)C3)ccc21 ZINC000257206461 570109898 /nfs/dbraw/zinc/10/98/98/570109898.db2.gz BDNXSOQBALXCSW-HHHXNRCGSA-N 1 2 488.592 3.038 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)CC[N@@H+]2C)c1 ZINC000257211356 570111428 /nfs/dbraw/zinc/11/14/28/570111428.db2.gz BYOUZKDHUUCHDM-XMMPIXPASA-N 1 2 473.577 3.191 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)CC[N@H+]2C)c1 ZINC000257211356 570111429 /nfs/dbraw/zinc/11/14/29/570111429.db2.gz BYOUZKDHUUCHDM-XMMPIXPASA-N 1 2 473.577 3.191 40 0 JGABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC2(C[C@@H](Oc3ccccc3)CO2)CC1 ZINC000257214367 570112351 /nfs/dbraw/zinc/11/23/51/570112351.db2.gz CLSXMUQKYGSRDU-HSZRJFAPSA-N 1 2 466.578 3.240 40 0 JGABLO CNC(=O)c1cccc([C@H]2C[N@H+](Cc3ccccc3OCc3ccccn3)CCN2C(C)=O)c1 ZINC000257251982 570123691 /nfs/dbraw/zinc/12/36/91/570123691.db2.gz JTCUDTRFPFGCCZ-RUZDIDTESA-N 1 2 458.562 3.426 40 0 JGABLO CNC(=O)c1cccc([C@H]2C[N@@H+](Cc3ccccc3OCc3ccccn3)CCN2C(C)=O)c1 ZINC000257251982 570123692 /nfs/dbraw/zinc/12/36/92/570123692.db2.gz JTCUDTRFPFGCCZ-RUZDIDTESA-N 1 2 458.562 3.426 40 0 JGABLO CC1(C)CCC2(CC[NH+](CC(=O)Nc3ccc(Br)cc3)CC2)CN1S(C)(=O)=O ZINC000257307866 570140762 /nfs/dbraw/zinc/14/07/62/570140762.db2.gz TUKZIGHXVKUMTB-UHFFFAOYSA-N 1 2 472.449 3.304 40 0 JGABLO CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@@H]1c1cncc(-n3cc[nH+]c3)n1)C(=O)CO2 ZINC000257330255 570147740 /nfs/dbraw/zinc/14/77/40/570147740.db2.gz XNPSXOGQNOAKDU-LJQANCHMSA-N 1 2 460.538 3.049 40 0 JGABLO CCCCc1[nH]c(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c[nH+]1 ZINC000257341518 570150773 /nfs/dbraw/zinc/15/07/73/570150773.db2.gz ZKRYGFUGQFUGHG-RUZDIDTESA-N 1 2 491.032 3.305 40 0 JGABLO CCCCc1[nH]cc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)[nH+]1 ZINC000257341518 570150774 /nfs/dbraw/zinc/15/07/74/570150774.db2.gz ZKRYGFUGQFUGHG-RUZDIDTESA-N 1 2 491.032 3.305 40 0 JGABLO O=C(NCCCn1cc[nH+]c1)c1nc([C@H]2CCCN(C(=O)c3ccccc3)C2)n2ccccc12 ZINC000306130555 570178219 /nfs/dbraw/zinc/17/82/19/570178219.db2.gz JJPILHBGZFRWGO-NRFANRHFSA-N 1 2 456.550 3.371 40 0 JGABLO O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1ccc(Cl)cc1 ZINC000408576970 570206004 /nfs/dbraw/zinc/20/60/04/570206004.db2.gz HRFQSWCGZKWMBX-SFHVURJKSA-N 1 2 495.967 3.113 40 0 JGABLO O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1ccc(Cl)cc1 ZINC000408576967 570206034 /nfs/dbraw/zinc/20/60/34/570206034.db2.gz HRFQSWCGZKWMBX-GOSISDBHSA-N 1 2 495.967 3.113 40 0 JGABLO Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408581817 570206839 /nfs/dbraw/zinc/20/68/39/570206839.db2.gz UOCKJBXSOOSBHW-NRFANRHFSA-N 1 2 489.576 3.077 40 0 JGABLO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408590074 570208946 /nfs/dbraw/zinc/20/89/46/570208946.db2.gz GWQMPLXCLQCFRM-YKNILIKBSA-N 1 2 471.598 3.084 40 0 JGABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3)cc2c1 ZINC000000879987 193942905 /nfs/dbraw/zinc/94/29/05/193942905.db2.gz UCDPMPHSSYEKTM-UHFFFAOYSA-N 1 2 452.580 3.068 40 0 JGABLO O=C(C[NH+]1CCC(NC(=O)C2CCCCC2)CC1)Nc1cccc(I)c1 ZINC000012644465 195073102 /nfs/dbraw/zinc/07/31/02/195073102.db2.gz HGFZGJWSTYDBOY-UHFFFAOYSA-N 1 2 469.367 3.391 40 0 JGABLO C[C@@H]1CCC[N@@H+]([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000012713223 195096035 /nfs/dbraw/zinc/09/60/35/195096035.db2.gz BLIIILDESPQZPF-WAIKUNEKSA-N 1 2 458.522 3.113 40 0 JGABLO C[C@@H]1CCC[N@H+]([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000012713223 195096039 /nfs/dbraw/zinc/09/60/39/195096039.db2.gz BLIIILDESPQZPF-WAIKUNEKSA-N 1 2 458.522 3.113 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@H](c2nnnn2C(C)(C)C)c2cc3cc(C)cc(C)c3[nH]c2=O)CC1 ZINC000057608442 195353350 /nfs/dbraw/zinc/35/33/50/195353350.db2.gz TUCGRPHCOMOMLW-NRFANRHFSA-N 1 2 466.586 3.251 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641371 195355586 /nfs/dbraw/zinc/35/55/86/195355586.db2.gz YQVCTMXHQLFMFO-HXUWFJFHSA-N 1 2 496.593 3.147 40 0 JGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641371 195355588 /nfs/dbraw/zinc/35/55/88/195355588.db2.gz YQVCTMXHQLFMFO-HXUWFJFHSA-N 1 2 496.593 3.147 40 0 JGABLO CCOC(=O)C1=C(C[N@H+](CC)Cc2cn(CC)nc2C)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000022820733 520509419 /nfs/dbraw/zinc/50/94/19/520509419.db2.gz VFOQXFYONQVPHO-XMMPIXPASA-N 1 2 499.612 3.060 40 0 JGABLO CCOC(=O)C1=C(C[N@@H+](CC)Cc2cn(CC)nc2C)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000022820733 520509426 /nfs/dbraw/zinc/50/94/26/520509426.db2.gz VFOQXFYONQVPHO-XMMPIXPASA-N 1 2 499.612 3.060 40 0 JGABLO CCOC(=O)C1C(C[N@H+](CC)Cc2cn(CC)nc2C)=NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000022820733 520509431 /nfs/dbraw/zinc/50/94/31/520509431.db2.gz VFOQXFYONQVPHO-XMMPIXPASA-N 1 2 499.612 3.060 40 0 JGABLO CCOC(=O)C1C(C[N@@H+](CC)Cc2cn(CC)nc2C)=NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000022820733 520509438 /nfs/dbraw/zinc/50/94/38/520509438.db2.gz VFOQXFYONQVPHO-XMMPIXPASA-N 1 2 499.612 3.060 40 0 JGABLO CCOC(=O)C1=C(C[N@H+](CC)Cc2cn(CC)nc2C)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000022820741 520509709 /nfs/dbraw/zinc/50/97/09/520509709.db2.gz VFOQXFYONQVPHO-DEOSSOPVSA-N 1 2 499.612 3.060 40 0 JGABLO CCOC(=O)C1=C(C[N@@H+](CC)Cc2cn(CC)nc2C)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000022820741 520509714 /nfs/dbraw/zinc/50/97/14/520509714.db2.gz VFOQXFYONQVPHO-DEOSSOPVSA-N 1 2 499.612 3.060 40 0 JGABLO CCOC(=O)C1C(C[N@H+](CC)Cc2cn(CC)nc2C)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000022820741 520509719 /nfs/dbraw/zinc/50/97/19/520509719.db2.gz VFOQXFYONQVPHO-DEOSSOPVSA-N 1 2 499.612 3.060 40 0 JGABLO CCOC(=O)C1C(C[N@@H+](CC)Cc2cn(CC)nc2C)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000022820741 520509724 /nfs/dbraw/zinc/50/97/24/520509724.db2.gz VFOQXFYONQVPHO-DEOSSOPVSA-N 1 2 499.612 3.060 40 0 JGABLO CN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000016187581 522436601 /nfs/dbraw/zinc/43/66/01/522436601.db2.gz JJFRCPDGJQFVOQ-VMPITWQZSA-N 1 2 482.433 3.472 40 0 JGABLO CC[C@@H](c1nnnn1C(C)(C)CC)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022797244 523129471 /nfs/dbraw/zinc/12/94/71/523129471.db2.gz KOQUJXWWSOTAJA-QHCPKHFHSA-N 1 2 481.645 3.254 40 0 JGABLO COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccccc1-n1cc[nH+]c1)S(C)(=O)=O ZINC000044902382 524216575 /nfs/dbraw/zinc/21/65/75/524216575.db2.gz MIWDBDQOVGIBLO-HNNXBMFYSA-N 1 2 462.959 3.005 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[NH+]2CCCCCC2)cc1 ZINC000006239861 524268101 /nfs/dbraw/zinc/26/81/01/524268101.db2.gz IWWXLZYUAMZXGD-DEOSSOPVSA-N 1 2 488.548 3.266 40 0 JGABLO Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)CC2)cc1 ZINC000020456188 524633115 /nfs/dbraw/zinc/63/31/15/524633115.db2.gz QIFVMRBHSWBFMB-UHFFFAOYSA-N 1 2 452.580 3.039 40 0 JGABLO COc1ccc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000044880372 525066436 /nfs/dbraw/zinc/06/64/36/525066436.db2.gz UKCQOAWGIKUTJZ-UHFFFAOYSA-N 1 2 468.579 3.232 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 ZINC000022516583 526649290 /nfs/dbraw/zinc/64/92/90/526649290.db2.gz MZVLCBPIQZLNCU-UHFFFAOYSA-N 1 2 466.607 3.163 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000044904493 526650062 /nfs/dbraw/zinc/65/00/62/526650062.db2.gz MYUPMGFFTVYINJ-RUZDIDTESA-N 1 2 488.569 3.286 40 0 JGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 ZINC000020112778 526741179 /nfs/dbraw/zinc/74/11/79/526741179.db2.gz BDGVQZWGYAUTBK-UHFFFAOYSA-N 1 2 472.998 3.384 40 0 JGABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1C ZINC000000878891 553814743 /nfs/dbraw/zinc/81/47/43/553814743.db2.gz DGNRLTWYICFSNM-UHFFFAOYSA-N 1 2 456.656 3.486 40 0 JGABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(F)cc3)cc2c1 ZINC000000879996 553816805 /nfs/dbraw/zinc/81/68/05/553816805.db2.gz PFEOTIPYJXYJSV-UHFFFAOYSA-N 1 2 470.570 3.207 40 0 JGABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000000880001 553816833 /nfs/dbraw/zinc/81/68/33/553816833.db2.gz CSBZMUXAIGJBAT-UHFFFAOYSA-N 1 2 496.633 3.467 40 0 JGABLO CCOC(=O)c1cccc(NC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)n2C)c1 ZINC000000929955 553867602 /nfs/dbraw/zinc/86/76/02/553867602.db2.gz QQLMWQSLIHWURD-UHFFFAOYSA-N 1 2 464.551 3.384 40 0 JGABLO CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)n2C)cc1 ZINC000000929957 553867635 /nfs/dbraw/zinc/86/76/35/553867635.db2.gz IIYUPENAZSLEOD-UHFFFAOYSA-N 1 2 464.551 3.384 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006283280 554526768 /nfs/dbraw/zinc/52/67/68/554526768.db2.gz QDMVAQYEIHQARH-FYSMJZIKSA-N 1 2 488.548 3.122 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006283280 554526771 /nfs/dbraw/zinc/52/67/71/554526771.db2.gz QDMVAQYEIHQARH-FYSMJZIKSA-N 1 2 488.548 3.122 40 0 JGABLO C[C@H]1CCC[N@@H+]([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283281 554526788 /nfs/dbraw/zinc/52/67/88/554526788.db2.gz BLIIILDESPQZPF-HJPURHCSSA-N 1 2 458.522 3.113 40 0 JGABLO C[C@H]1CCC[N@H+]([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)C1 ZINC000006283281 554526789 /nfs/dbraw/zinc/52/67/89/554526789.db2.gz BLIIILDESPQZPF-HJPURHCSSA-N 1 2 458.522 3.113 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013496023 555410412 /nfs/dbraw/zinc/41/04/12/555410412.db2.gz SALGFBQEHYFIQM-QFIPXVFZSA-N 1 2 454.575 3.364 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000013496023 555410413 /nfs/dbraw/zinc/41/04/13/555410413.db2.gz SALGFBQEHYFIQM-QFIPXVFZSA-N 1 2 454.575 3.364 40 0 JGABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013496005 555410439 /nfs/dbraw/zinc/41/04/39/555410439.db2.gz NYMHKNFWXYCVCZ-XMMPIXPASA-N 1 2 460.582 3.401 40 0 JGABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013496005 555410440 /nfs/dbraw/zinc/41/04/40/555410440.db2.gz NYMHKNFWXYCVCZ-XMMPIXPASA-N 1 2 460.582 3.401 40 0 JGABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499515 555432225 /nfs/dbraw/zinc/43/22/25/555432225.db2.gz KGNFUOLCJKZIJF-JTHBVZDNSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499515 555432228 /nfs/dbraw/zinc/43/22/28/555432228.db2.gz KGNFUOLCJKZIJF-JTHBVZDNSA-N 1 2 468.602 3.036 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500411 555439809 /nfs/dbraw/zinc/43/98/09/555439809.db2.gz GCSVYKWFLKEFMJ-URXFXBBRSA-N 1 2 496.612 3.073 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500411 555439811 /nfs/dbraw/zinc/43/98/11/555439811.db2.gz GCSVYKWFLKEFMJ-URXFXBBRSA-N 1 2 496.612 3.073 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500397 555439829 /nfs/dbraw/zinc/43/98/29/555439829.db2.gz SVGGPUVIQPXLAR-FIXSFTCYSA-N 1 2 480.613 3.380 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500397 555439832 /nfs/dbraw/zinc/43/98/32/555439832.db2.gz SVGGPUVIQPXLAR-FIXSFTCYSA-N 1 2 480.613 3.380 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500530 555441093 /nfs/dbraw/zinc/44/10/93/555441093.db2.gz HQPXPKLPGSKFRK-DEOSSOPVSA-N 1 2 476.581 3.153 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500530 555441097 /nfs/dbraw/zinc/44/10/97/555441097.db2.gz HQPXPKLPGSKFRK-DEOSSOPVSA-N 1 2 476.581 3.153 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500585 555441868 /nfs/dbraw/zinc/44/18/68/555441868.db2.gz STKIQOIWHCVREU-HSZRJFAPSA-N 1 2 480.569 3.136 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500585 555441870 /nfs/dbraw/zinc/44/18/70/555441870.db2.gz STKIQOIWHCVREU-HSZRJFAPSA-N 1 2 480.569 3.136 40 0 JGABLO COc1ccccc1N1CC[NH+]([C@H](CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 ZINC000013505162 555465860 /nfs/dbraw/zinc/46/58/60/555465860.db2.gz GJRPEFZRMHOZFN-OAQYLSRUSA-N 1 2 464.570 3.368 40 0 JGABLO Nc1nc(N2CCCCC2)[nH+]c2c1[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 ZINC000019974118 555576363 /nfs/dbraw/zinc/57/63/63/555576363.db2.gz ISABGRIEAGVBHY-ZDUSSCGKSA-N 1 2 450.421 3.012 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 ZINC000020043574 555615054 /nfs/dbraw/zinc/61/50/54/555615054.db2.gz RXKFPEYKMBGLJS-UHFFFAOYSA-N 1 2 472.998 3.384 40 0 JGABLO COC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000020150586 555666713 /nfs/dbraw/zinc/66/67/13/555666713.db2.gz CVSIBQILJRLHST-XUJKJYMVSA-N 1 2 456.539 3.249 40 0 JGABLO COc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000014291859 555793478 /nfs/dbraw/zinc/79/34/78/555793478.db2.gz HYKMOHOGDSMVRO-DHZHZOJOSA-N 1 2 483.634 3.341 40 0 JGABLO COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000022230305 555889223 /nfs/dbraw/zinc/88/92/23/555889223.db2.gz UVDNVYIDLCSUAB-VXFXUCHBSA-N 1 2 483.634 3.014 40 0 JGABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000015676450 555937842 /nfs/dbraw/zinc/93/78/42/555937842.db2.gz SDMNZFJCLXANBU-NRFANRHFSA-N 1 2 487.965 3.076 40 0 biogenic,in-vitro JGABLO Cc1cccc2cc(C[N@@H+](CCN3CCOCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000022928423 555978944 /nfs/dbraw/zinc/97/89/44/555978944.db2.gz GTFNUDPKEBZVSB-RUZDIDTESA-N 1 2 493.656 3.470 40 0 JGABLO Cc1cccc2cc(C[N@H+](CCN3CCOCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000022928423 555978945 /nfs/dbraw/zinc/97/89/45/555978945.db2.gz GTFNUDPKEBZVSB-RUZDIDTESA-N 1 2 493.656 3.470 40 0 JGABLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000022928423 555978946 /nfs/dbraw/zinc/97/89/46/555978946.db2.gz GTFNUDPKEBZVSB-RUZDIDTESA-N 1 2 493.656 3.470 40 0 JGABLO Cc1cc2cc(C[N@@H+](CCN3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C ZINC000022928373 555979113 /nfs/dbraw/zinc/97/91/13/555979113.db2.gz IITYDHOADFQDAM-DEOSSOPVSA-N 1 2 495.672 3.418 40 0 JGABLO Cc1cc2cc(C[N@H+](CCN3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C ZINC000022928373 555979119 /nfs/dbraw/zinc/97/91/19/555979119.db2.gz IITYDHOADFQDAM-DEOSSOPVSA-N 1 2 495.672 3.418 40 0 JGABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C ZINC000022928373 555979122 /nfs/dbraw/zinc/97/91/22/555979122.db2.gz IITYDHOADFQDAM-DEOSSOPVSA-N 1 2 495.672 3.418 40 0 JGABLO COc1ccccc1C[NH+]1CCN([C@@H](c2nnnn2C[C@H]2CCCO2)c2ccc(C)cc2)CC1 ZINC000022928896 555980462 /nfs/dbraw/zinc/98/04/62/555980462.db2.gz WGRFPQYQGPWGAR-ILBGXUMGSA-N 1 2 462.598 3.076 40 0 JGABLO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000025457283 556216693 /nfs/dbraw/zinc/21/66/93/556216693.db2.gz PVWSXBCHQYSUDI-UHFFFAOYSA-N 1 2 465.575 3.250 40 0 JGABLO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000026100290 556241204 /nfs/dbraw/zinc/24/12/04/556241204.db2.gz RHYSQAWRNZYXHD-UHFFFAOYSA-N 1 2 466.607 3.376 40 0 JGABLO COC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000026817768 556263682 /nfs/dbraw/zinc/26/36/82/556263682.db2.gz BIPPHLSJYQCISK-WJFTUGDTSA-N 1 2 453.292 3.138 40 0 JGABLO COC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000026817768 556263684 /nfs/dbraw/zinc/26/36/84/556263684.db2.gz BIPPHLSJYQCISK-WJFTUGDTSA-N 1 2 453.292 3.138 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000019502079 556350256 /nfs/dbraw/zinc/35/02/56/556350256.db2.gz MFLATSYKHRFGFA-SMOZNVCYSA-N 1 2 470.547 3.071 40 0 JGABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1cc(Cl)ccc1Cl ZINC000030857348 556380527 /nfs/dbraw/zinc/38/05/27/556380527.db2.gz YIIAPUGGSQQZBV-UHFFFAOYSA-N 1 2 453.351 3.262 40 0 JGABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)[NH+]3CCCCC3)cc2c1 ZINC000008582590 562939814 /nfs/dbraw/zinc/93/98/14/562939814.db2.gz FSTLRVANTTWOJW-DEOSSOPVSA-N 1 2 472.549 3.484 40 0 JGABLO COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@H]3C(=O)c2ccc(Cl)cc2)c1 ZINC000033923571 569637749 /nfs/dbraw/zinc/63/77/49/569637749.db2.gz ULJJPJQUJPEHNW-OTNPHJDUSA-N 1 2 454.910 3.192 40 0 JGABLO COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@H]3C(=O)c2ccc(Cl)cc2)c1 ZINC000033923571 569637750 /nfs/dbraw/zinc/63/77/50/569637750.db2.gz ULJJPJQUJPEHNW-OTNPHJDUSA-N 1 2 454.910 3.192 40 0 JGABLO CCc1ccc(N2CN(CC[NH+]3CCOCC3)Cn3c(=O)c(Cc4ccccc4)c(C)nc32)cc1 ZINC000038829910 569808474 /nfs/dbraw/zinc/80/84/74/569808474.db2.gz TZTVUYDXBWRJFR-UHFFFAOYSA-N 1 2 473.621 3.406 40 0 JGABLO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000108028144 569858342 /nfs/dbraw/zinc/85/83/42/569858342.db2.gz OSWAUQHLOFHMEV-UHFFFAOYSA-N 1 2 465.575 3.250 40 0 JGABLO COc1ccc(N(CCCC(=O)NCc2ccccc2-n2cc[nH+]c2)S(C)(=O)=O)cc1Cl ZINC000216395383 569878636 /nfs/dbraw/zinc/87/86/36/569878636.db2.gz VMPXUODJTYKVIW-UHFFFAOYSA-N 1 2 476.986 3.397 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc43)ccc2Cl)CC1 ZINC000222881111 569893429 /nfs/dbraw/zinc/89/34/29/569893429.db2.gz SKIRILHSENAMRW-UHFFFAOYSA-N 1 2 457.983 3.359 40 0 JGABLO CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223125876 569900280 /nfs/dbraw/zinc/90/02/80/569900280.db2.gz COIBJJWXCIYSJN-QHCPKHFHSA-N 1 2 458.002 3.138 40 0 JGABLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1ccncc1 ZINC000223129374 569900378 /nfs/dbraw/zinc/90/03/78/569900378.db2.gz OTHGJTGRCKVMBU-LOSJGSFVSA-N 1 2 476.650 3.248 40 0 JGABLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1ccco1 ZINC000223131775 569900548 /nfs/dbraw/zinc/90/05/48/569900548.db2.gz NFQMFCBVRDLIFJ-BJKOFHAPSA-N 1 2 465.623 3.446 40 0 JGABLO COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223152679 569901255 /nfs/dbraw/zinc/90/12/55/569901255.db2.gz QAEBSWMKDLISLC-DNQXCXABSA-N 1 2 463.607 3.186 40 0 JGABLO COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223167029 569901777 /nfs/dbraw/zinc/90/17/77/569901777.db2.gz YQNAZHNEGHTNAJ-DNQXCXABSA-N 1 2 492.601 3.433 40 0 JGABLO COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)c1 ZINC000223166950 569901787 /nfs/dbraw/zinc/90/17/87/569901787.db2.gz ZQWXAIPCVDDGBL-ZEQRLZLVSA-N 1 2 492.601 3.433 40 0 JGABLO Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)nc1 ZINC000223172425 569901970 /nfs/dbraw/zinc/90/19/70/569901970.db2.gz FTFPBHPXUHHNNE-RPWUZVMVSA-N 1 2 462.623 3.271 40 0 JGABLO Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223196222 569902940 /nfs/dbraw/zinc/90/29/40/569902940.db2.gz IIISFROZQNEGBT-DNQXCXABSA-N 1 2 463.607 3.273 40 0 JGABLO O=C(Nc1nnc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)s1)c1ccc(Cl)cc1 ZINC000223936915 569927772 /nfs/dbraw/zinc/92/77/72/569927772.db2.gz UCNMGJOBCOGJKM-UHFFFAOYSA-N 1 2 474.955 3.108 40 0 JGABLO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000224727073 569954961 /nfs/dbraw/zinc/95/49/61/569954961.db2.gz SBMGDWXJKGWNPO-UHFFFAOYSA-N 1 2 465.575 3.250 40 0 JGABLO CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000224883724 569961813 /nfs/dbraw/zinc/96/18/13/569961813.db2.gz WXIOEEZAKGSISJ-MRXNPFEDSA-N 1 2 450.004 3.330 40 0 JGABLO COC(=O)c1c(NC(=O)c2cccc(I)c2)sc2c1CC[N@H+](C)C2 ZINC000224965375 569965579 /nfs/dbraw/zinc/96/55/79/569965579.db2.gz FMYRDZKUIIOYKX-UHFFFAOYSA-N 1 2 456.305 3.380 40 0 JGABLO COC(=O)c1c(NC(=O)c2cccc(I)c2)sc2c1CC[N@@H+](C)C2 ZINC000224965375 569965580 /nfs/dbraw/zinc/96/55/80/569965580.db2.gz FMYRDZKUIIOYKX-UHFFFAOYSA-N 1 2 456.305 3.380 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)C2)cc1C ZINC000408597721 569967641 /nfs/dbraw/zinc/96/76/41/569967641.db2.gz XMQCRDOTOHHJPQ-JHEAYKPVSA-N 1 2 497.661 3.262 40 0 JGABLO O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCCCn1cc[nH+]c1 ZINC000408618193 569976676 /nfs/dbraw/zinc/97/66/76/569976676.db2.gz DVVOQOZLANDKED-UHFFFAOYSA-N 1 2 483.432 3.176 40 0 JGABLO Cc1ccc(CN(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000408624168 569979595 /nfs/dbraw/zinc/97/95/95/569979595.db2.gz UTQVFXHXDNQOSM-UHFFFAOYSA-N 1 2 460.987 3.242 40 0 JGABLO COc1ccc(OC)c(NC(=S)N2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)c1 ZINC000225223390 569983651 /nfs/dbraw/zinc/98/36/51/569983651.db2.gz PTXRIONYRDZIMF-UHFFFAOYSA-N 1 2 461.584 3.244 40 0 JGABLO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)c(Cl)c2)cc1 ZINC000408636108 569986455 /nfs/dbraw/zinc/98/64/55/569986455.db2.gz LHDOPUWYMSDYJZ-UHFFFAOYSA-N 1 2 492.985 3.321 40 0 JGABLO COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000225349033 569992087 /nfs/dbraw/zinc/99/20/87/569992087.db2.gz VBHRCZSBUFBUCD-UQQQWYQISA-N 1 2 475.545 3.208 40 0 JGABLO O=C1[C@H]2[C@@H](C(=O)N1CCC[NH+]1CCOCC1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408655817 569997163 /nfs/dbraw/zinc/99/71/63/569997163.db2.gz LRENUQGTGIUTPJ-JUJAOGAQSA-N 1 2 471.384 3.302 40 0 JGABLO O=C1[C@@H]2[C@@H](C(=O)N1CCC[NH+]1CCOCC1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408656102 569997411 /nfs/dbraw/zinc/99/74/11/569997411.db2.gz LRENUQGTGIUTPJ-SKGAXEKPSA-N 1 2 471.384 3.302 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000225548526 570004766 /nfs/dbraw/zinc/00/47/66/570004766.db2.gz PEYLBJSYKLABSZ-GOSISDBHSA-N 1 2 458.971 3.243 40 0 JGABLO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1C(=O)N1CCCCCC1 ZINC000408693420 570016047 /nfs/dbraw/zinc/01/60/47/570016047.db2.gz SVUZNANDOHYVAJ-UHFFFAOYSA-N 1 2 471.623 3.218 40 0 JGABLO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1C(=O)N1CCC(C)CC1 ZINC000408702950 570023032 /nfs/dbraw/zinc/02/30/32/570023032.db2.gz KVPYIUQGWXFKMB-UHFFFAOYSA-N 1 2 471.623 3.074 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000229921223 570042352 /nfs/dbraw/zinc/04/23/52/570042352.db2.gz MFLATSYKHRFGFA-FIXDAVPBSA-N 1 2 470.547 3.071 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500356 570101606 /nfs/dbraw/zinc/10/16/06/570101606.db2.gz GCSVYKWFLKEFMJ-QPPBQGQZSA-N 1 2 496.612 3.485 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500356 570101608 /nfs/dbraw/zinc/10/16/08/570101608.db2.gz GCSVYKWFLKEFMJ-QPPBQGQZSA-N 1 2 496.612 3.485 40 0 JGABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCOC[C@@]2(CN(c3ccc(Cl)cc3)C(=O)O2)C1 ZINC000257204867 570109305 /nfs/dbraw/zinc/10/93/05/570109305.db2.gz AWQASFGSIOYVGJ-DEOSSOPVSA-N 1 2 466.925 3.453 40 0 JGABLO CCn1c2ccc(NC(=O)CN3CC[N@H+](C)[C@H](c4ccc(OC(C)C)cc4)C3)cc2oc1=O ZINC000257217217 570113335 /nfs/dbraw/zinc/11/33/35/570113335.db2.gz CYBBKULFZSLGSB-QFIPXVFZSA-N 1 2 452.555 3.329 40 0 JGABLO CCn1c2ccc(NC(=O)CN3CC[N@@H+](C)[C@H](c4ccc(OC(C)C)cc4)C3)cc2oc1=O ZINC000257217217 570113336 /nfs/dbraw/zinc/11/33/36/570113336.db2.gz CYBBKULFZSLGSB-QFIPXVFZSA-N 1 2 452.555 3.329 40 0 JGABLO CC1(C)CCC2(CC[NH+](CC(=O)Nc3ccccc3OC(F)F)CC2)CN1S(C)(=O)=O ZINC000257226913 570116133 /nfs/dbraw/zinc/11/61/33/570116133.db2.gz FMSKDRJBNIRWRH-UHFFFAOYSA-N 1 2 459.559 3.143 40 0 JGABLO Cc1ccc2[nH]c(CCC(=O)N(C)C[C@]3(O)CCN(c4cc(C)[nH+]c5ccncc54)C3)nc2c1 ZINC000257233518 570118041 /nfs/dbraw/zinc/11/80/41/570118041.db2.gz GPPULTHVBCYCQQ-AREMUKBSSA-N 1 2 458.566 3.155 40 0 JGABLO Cc1ccc2nc(CCC(=O)N(C)C[C@]3(O)CCN(c4cc(C)[nH+]c5ccncc54)C3)[nH]c2c1 ZINC000257233518 570118042 /nfs/dbraw/zinc/11/80/42/570118042.db2.gz GPPULTHVBCYCQQ-AREMUKBSSA-N 1 2 458.566 3.155 40 0 JGABLO COC(=O)COc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000409113651 570133181 /nfs/dbraw/zinc/13/31/81/570133181.db2.gz FFCDPXCMHILYBA-UHFFFAOYSA-N 1 2 480.586 3.334 40 0 JGABLO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCC[NH+]3CCOCC3)CCOCC2)c1 ZINC000257301156 570138740 /nfs/dbraw/zinc/13/87/40/570138740.db2.gz RXFDZAULZJFRHH-UHFFFAOYSA-N 1 2 456.558 3.289 40 0 JGABLO CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(=O)n(CC(=O)NC3CCCC3)c2)n1 ZINC000257341496 570150762 /nfs/dbraw/zinc/15/07/62/570150762.db2.gz ZKOQJHCXATWRTM-JOCHJYFZSA-N 1 2 488.592 3.028 40 0 JGABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(I)o1 ZINC000261361782 570167446 /nfs/dbraw/zinc/16/74/46/570167446.db2.gz AVVVUEXCAQGBST-KRWDZBQOSA-O 1 2 495.322 3.360 40 0 JGABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N(C(C)=O)[C@H]2c1ccc2c(c1)OCO2 ZINC000261363070 570167680 /nfs/dbraw/zinc/16/76/80/570167680.db2.gz FUJSVEVISDKQNW-LJQANCHMSA-O 1 2 488.343 3.263 40 0 JGABLO CCC(=O)Oc1c(OC)cccc1[C@@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261364739 570168792 /nfs/dbraw/zinc/16/87/92/570168792.db2.gz NJSLIWLNRCFDRK-HSZRJFAPSA-O 1 2 481.554 3.486 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(C(=O)OC)cc1 ZINC000261365094 570168839 /nfs/dbraw/zinc/16/88/39/570168839.db2.gz PZOSRJJRCDMEHO-OAQYLSRUSA-O 1 2 451.528 3.339 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000261365942 570169258 /nfs/dbraw/zinc/16/92/58/570169258.db2.gz WJJJZHVLXGBCJQ-QFIPXVFZSA-O 1 2 469.543 3.188 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(I)o1 ZINC000261366358 570169511 /nfs/dbraw/zinc/16/95/11/570169511.db2.gz ZCWJPTVOULKWFZ-KRWDZBQOSA-O 1 2 495.322 3.360 40 0 JGABLO Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c1 ZINC000408582547 570207022 /nfs/dbraw/zinc/20/70/22/570207022.db2.gz WZMULRBKXGRCID-OAQYLSRUSA-N 1 2 489.576 3.077 40 0 JGABLO O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)NCCCn1cc[nH+]c1 ZINC000408590439 570208980 /nfs/dbraw/zinc/20/89/80/570208980.db2.gz HGPBUCPUXIBORD-UHFFFAOYSA-N 1 2 466.922 3.062 40 0 JGABLO CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)C2)cc1 ZINC000408591046 570209137 /nfs/dbraw/zinc/20/91/37/570209137.db2.gz IPDKDZDOXJVKSC-JHEAYKPVSA-N 1 2 497.661 3.344 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1CCc1ccccc1)C1CCCC1)OCCO3 ZINC000001373996 194107865 /nfs/dbraw/zinc/10/78/65/194107865.db2.gz PVTVVTRESVMEEB-UHFFFAOYSA-N 1 2 486.576 3.473 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1CCc1ccccc1)C1CCCC1)OCCO3 ZINC000001373996 194107867 /nfs/dbraw/zinc/10/78/67/194107867.db2.gz PVTVVTRESVMEEB-UHFFFAOYSA-N 1 2 486.576 3.473 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1Cc1ccccc1)C1CCCC1)OCO3 ZINC000001375768 194110516 /nfs/dbraw/zinc/11/05/16/194110516.db2.gz RQCNZRLJBTUCFU-UHFFFAOYSA-N 1 2 458.522 3.236 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1Cc1ccccc1)C1CCCC1)OCO3 ZINC000001375768 194110519 /nfs/dbraw/zinc/11/05/19/194110519.db2.gz RQCNZRLJBTUCFU-UHFFFAOYSA-N 1 2 458.522 3.236 40 0 JGABLO CCOc1ccccc1C(=O)NC1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1nnnn1Cc1ccco1 ZINC000004354660 194388117 /nfs/dbraw/zinc/38/81/17/194388117.db2.gz KKFHJBOTDFSJII-YQQQUEKLSA-N 1 2 450.543 3.029 40 0 JGABLO CCOc1ccccc1C(=O)NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1nnnn1Cc1ccco1 ZINC000004354660 194388119 /nfs/dbraw/zinc/38/81/19/194388119.db2.gz KKFHJBOTDFSJII-YQQQUEKLSA-N 1 2 450.543 3.029 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)[NH+]2CCCCC2)cc1 ZINC000006239848 194421786 /nfs/dbraw/zinc/42/17/86/194421786.db2.gz FFESSJAQMOYTLL-QHCPKHFHSA-N 1 2 460.538 3.155 40 0 JGABLO COc1cc(C(=O)NC2CC[NH+](CC(=O)Nc3cccc(C)c3C)CC2)cc(OC)c1OC ZINC000012644319 195073236 /nfs/dbraw/zinc/07/32/36/195073236.db2.gz OGUKCCGPRPWRRQ-UHFFFAOYSA-N 1 2 455.555 3.162 40 0 JGABLO COCc1nn2c(nnc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1ccccc1 ZINC000021006159 195266343 /nfs/dbraw/zinc/26/63/43/195266343.db2.gz DLDWZJJZISJIML-UHFFFAOYSA-N 1 2 456.550 3.204 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641075 195354944 /nfs/dbraw/zinc/35/49/44/195354944.db2.gz MIDFMLRYASZRHZ-DEOSSOPVSA-N 1 2 492.580 3.332 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641075 195354947 /nfs/dbraw/zinc/35/49/47/195354947.db2.gz MIDFMLRYASZRHZ-DEOSSOPVSA-N 1 2 492.580 3.332 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641369 195355353 /nfs/dbraw/zinc/35/53/53/195355353.db2.gz YQVCTMXHQLFMFO-FQEVSTJZSA-N 1 2 496.593 3.147 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641369 195355355 /nfs/dbraw/zinc/35/53/55/195355355.db2.gz YQVCTMXHQLFMFO-FQEVSTJZSA-N 1 2 496.593 3.147 40 0 JGABLO COc1cccc([C@@H](c2nnnn2Cc2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)c1OC ZINC000057670898 195356857 /nfs/dbraw/zinc/35/68/57/195356857.db2.gz BTUMOWRNTWHJOB-FQEVSTJZSA-N 1 2 454.506 3.214 40 0 JGABLO CC1CC[NH+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000006148983 521033817 /nfs/dbraw/zinc/03/38/17/521033817.db2.gz BYDQQMCVEKNFSG-HSZRJFAPSA-N 1 2 476.512 3.252 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000020150737 521305604 /nfs/dbraw/zinc/30/56/04/521305604.db2.gz NAYVQKHVALSQQO-MTPWMDRRSA-N 1 2 478.545 3.318 40 0 JGABLO COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000020491321 525021663 /nfs/dbraw/zinc/02/16/63/525021663.db2.gz YKUUYDRVSXGAJI-UHFFFAOYSA-N 1 2 468.579 3.232 40 0 JGABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000020042611 525149443 /nfs/dbraw/zinc/14/94/43/525149443.db2.gz LQNWPVKKAJARGW-UHFFFAOYSA-N 1 2 453.351 3.262 40 0 JGABLO Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)Oc3ccccc32)cc1 ZINC000044900888 525554631 /nfs/dbraw/zinc/55/46/31/525554631.db2.gz FZGFKGMNVAXCKE-VWLOTQADSA-N 1 2 488.569 3.453 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCN3CCOCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000043757586 526095493 /nfs/dbraw/zinc/09/54/93/526095493.db2.gz OFCRDRWKPCXOKF-RUZDIDTESA-N 1 2 493.656 3.470 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCN3CCOCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000043757586 526095500 /nfs/dbraw/zinc/09/55/00/526095500.db2.gz OFCRDRWKPCXOKF-RUZDIDTESA-N 1 2 493.656 3.470 40 0 JGABLO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000043757586 526095506 /nfs/dbraw/zinc/09/55/06/526095506.db2.gz OFCRDRWKPCXOKF-RUZDIDTESA-N 1 2 493.656 3.470 40 0 JGABLO O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000016401469 526947409 /nfs/dbraw/zinc/94/74/09/526947409.db2.gz LFAJWJMFJPLQPC-UHFFFAOYSA-N 1 2 464.385 3.173 40 0 JGABLO Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC3CCCCC3)cc2c1 ZINC000000875535 553812637 /nfs/dbraw/zinc/81/26/37/553812637.db2.gz KWONANVABZVHPM-UHFFFAOYSA-N 1 2 456.656 3.486 40 0 JGABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3OC)c(=O)[nH]c2c1 ZINC000000879679 553815819 /nfs/dbraw/zinc/81/58/19/553815819.db2.gz LNKFJKBDXVVSDM-UHFFFAOYSA-N 1 2 482.606 3.077 40 0 JGABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3)cc2c1 ZINC000000879990 553816491 /nfs/dbraw/zinc/81/64/91/553816491.db2.gz WWIZNSHIOVDOOZ-UHFFFAOYSA-N 1 2 466.607 3.376 40 0 JGABLO COc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC ZINC000000895445 553831846 /nfs/dbraw/zinc/83/18/46/553831846.db2.gz UCQAFBUDYVNJMS-UHFFFAOYSA-N 1 2 496.633 3.385 40 0 JGABLO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)c(OC)c1 ZINC000000920032 553852302 /nfs/dbraw/zinc/85/23/02/553852302.db2.gz MMGKRZKLBMXPIX-UHFFFAOYSA-N 1 2 496.633 3.385 40 0 JGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)[NH+]2CCCCC2)cc1 ZINC000006239810 554520932 /nfs/dbraw/zinc/52/09/32/554520932.db2.gz KWAHZRFXUHEZHZ-XMMPIXPASA-N 1 2 490.564 3.164 40 0 JGABLO COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC ZINC000006283148 554526352 /nfs/dbraw/zinc/52/63/52/554526352.db2.gz AHVHTBLVPIZWFP-OSPHWJPCSA-N 1 2 474.565 3.401 40 0 JGABLO COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC ZINC000006283148 554526354 /nfs/dbraw/zinc/52/63/54/554526354.db2.gz AHVHTBLVPIZWFP-OSPHWJPCSA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000006283153 554526394 /nfs/dbraw/zinc/52/63/94/554526394.db2.gz KVSSSNVVAGMSOO-OSPHWJPCSA-N 1 2 474.565 3.401 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000006283153 554526395 /nfs/dbraw/zinc/52/63/95/554526395.db2.gz KVSSSNVVAGMSOO-OSPHWJPCSA-N 1 2 474.565 3.401 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCCCC1)OCCO3 ZINC000006445510 554539860 /nfs/dbraw/zinc/53/98/60/554539860.db2.gz CGUXPMSKFNAJOT-HSZRJFAPSA-N 1 2 476.512 3.049 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498552 555422008 /nfs/dbraw/zinc/42/20/08/555422008.db2.gz YMWXXSFWEUXHEA-HSZRJFAPSA-N 1 2 478.553 3.379 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498552 555422010 /nfs/dbraw/zinc/42/20/10/555422010.db2.gz YMWXXSFWEUXHEA-HSZRJFAPSA-N 1 2 478.553 3.379 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498553 555422206 /nfs/dbraw/zinc/42/22/06/555422206.db2.gz YMWXXSFWEUXHEA-QHCPKHFHSA-N 1 2 478.553 3.379 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498553 555422210 /nfs/dbraw/zinc/42/22/10/555422210.db2.gz YMWXXSFWEUXHEA-QHCPKHFHSA-N 1 2 478.553 3.379 40 0 JGABLO COc1ccc2[nH]c(=O)c(C[N@H+](CCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498669 555423341 /nfs/dbraw/zinc/42/33/41/555423341.db2.gz GEQQRJNJHRACNO-QFIPXVFZSA-N 1 2 454.575 3.220 40 0 JGABLO COc1ccc2[nH]c(=O)c(C[N@@H+](CCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498669 555423342 /nfs/dbraw/zinc/42/33/42/555423342.db2.gz GEQQRJNJHRACNO-QFIPXVFZSA-N 1 2 454.575 3.220 40 0 JGABLO COc1ccc2cc(C[N@H+](CCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498752 555424300 /nfs/dbraw/zinc/42/43/00/555424300.db2.gz RFGKMFVVPOJAAC-QFIPXVFZSA-N 1 2 454.575 3.220 40 0 JGABLO COc1ccc2cc(C[N@@H+](CCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498752 555424302 /nfs/dbraw/zinc/42/43/02/555424302.db2.gz RFGKMFVVPOJAAC-QFIPXVFZSA-N 1 2 454.575 3.220 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500556 555441514 /nfs/dbraw/zinc/44/15/14/555441514.db2.gz LBGBAPZOQVWHRB-JOCHJYFZSA-N 1 2 450.543 3.046 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500556 555441516 /nfs/dbraw/zinc/44/15/16/555441516.db2.gz LBGBAPZOQVWHRB-JOCHJYFZSA-N 1 2 450.543 3.046 40 0 JGABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501007 555446269 /nfs/dbraw/zinc/44/62/69/555446269.db2.gz WAJUSMVOMSUUMY-NRFANRHFSA-N 1 2 456.591 3.394 40 0 JGABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCO)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000013501007 555446272 /nfs/dbraw/zinc/44/62/72/555446272.db2.gz WAJUSMVOMSUUMY-NRFANRHFSA-N 1 2 456.591 3.394 40 0 JGABLO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501032 555446940 /nfs/dbraw/zinc/44/69/40/555446940.db2.gz SMMQROYUTJZMRH-JOCHJYFZSA-N 1 2 450.543 3.190 40 0 JGABLO CCC[C@H](c1nnnn1Cc1ccco1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501032 555446944 /nfs/dbraw/zinc/44/69/44/555446944.db2.gz SMMQROYUTJZMRH-JOCHJYFZSA-N 1 2 450.543 3.190 40 0 JGABLO CC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013505538 555466852 /nfs/dbraw/zinc/46/68/52/555466852.db2.gz URKAFBSFXMMWGB-NRFANRHFSA-N 1 2 454.550 3.345 40 0 JGABLO CN(c1ccccc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1 ZINC000019856951 555518274 /nfs/dbraw/zinc/51/82/74/555518274.db2.gz WZTJHBMUJJEIBZ-UHFFFAOYSA-N 1 2 493.585 3.198 40 0 JGABLO COc1ccc([C@H]2NC3=[NH+]CN(Cc4ccccn4)CN3c3nc4ccccc4n32)c(OC)c1 ZINC000019960370 555572339 /nfs/dbraw/zinc/57/23/39/555572339.db2.gz WBGHFFCSPDUTKX-QHCPKHFHSA-N 1 2 455.522 3.192 40 0 JGABLO COc1ccc([C@@H]2NC3=[NH+]CN(Cc4ccccn4)CN3c3nc4ccccc4n32)c(OC)c1 ZINC000019960366 555572374 /nfs/dbraw/zinc/57/23/74/555572374.db2.gz WBGHFFCSPDUTKX-HSZRJFAPSA-N 1 2 455.522 3.192 40 0 JGABLO C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(CC[NH+]2CCOCC2)n1-c1ccc(F)cc1 ZINC000019972759 555574296 /nfs/dbraw/zinc/57/42/96/555574296.db2.gz RPMZBBRIAMASOV-GOSISDBHSA-N 1 2 481.597 3.351 40 0 JGABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1cccc(Cl)c1Cl ZINC000020046789 555617241 /nfs/dbraw/zinc/61/72/41/555617241.db2.gz FJXXYQYICVDULH-UHFFFAOYSA-N 1 2 453.351 3.262 40 0 JGABLO COc1ccccc1NC(=O)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000020109267 555645230 /nfs/dbraw/zinc/64/52/30/555645230.db2.gz XGNWATSTUHDBKV-UHFFFAOYSA-N 1 2 450.539 3.211 40 0 JGABLO COc1ccccc1[C@@H]1CC(=O)c2cnc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc2C1 ZINC000020555708 555807848 /nfs/dbraw/zinc/80/78/48/555807848.db2.gz YCCVBCSZRZTIDM-IBGZPJMESA-N 1 2 472.545 3.449 40 0 JGABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccccc3)c2CN1S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000015676405 555937603 /nfs/dbraw/zinc/93/76/03/555937603.db2.gz BEBDCQQZIVDYLP-IBGZPJMESA-N 1 2 479.480 3.239 40 0 biogenic,in-vitro JGABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2Cl)c(C)c1 ZINC000022822171 555955448 /nfs/dbraw/zinc/95/54/48/555955448.db2.gz XWCNHDAZFROUBT-UHFFFAOYSA-N 1 2 479.046 3.125 40 0 JGABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2Cl)c(C)c1 ZINC000022822171 555955449 /nfs/dbraw/zinc/95/54/49/555955449.db2.gz XWCNHDAZFROUBT-UHFFFAOYSA-N 1 2 479.046 3.125 40 0 JGABLO Cc1cc2cc(C[N@@H+](CCN3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C ZINC000022928370 555978967 /nfs/dbraw/zinc/97/89/67/555978967.db2.gz IITYDHOADFQDAM-XMMPIXPASA-N 1 2 495.672 3.418 40 0 JGABLO Cc1cc2cc(C[N@H+](CCN3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C ZINC000022928370 555978969 /nfs/dbraw/zinc/97/89/69/555978969.db2.gz IITYDHOADFQDAM-XMMPIXPASA-N 1 2 495.672 3.418 40 0 JGABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C ZINC000022928370 555978970 /nfs/dbraw/zinc/97/89/70/555978970.db2.gz IITYDHOADFQDAM-XMMPIXPASA-N 1 2 495.672 3.418 40 0 JGABLO CC[C@H](c1nnnn1C1CCCC1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022928453 555978974 /nfs/dbraw/zinc/97/89/74/555978974.db2.gz FRBCCIMFULOJIT-XMMPIXPASA-N 1 2 479.629 3.224 40 0 JGABLO COc1ccccc1[C@@H](c1nnnn1C1CCCC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022928656 555979722 /nfs/dbraw/zinc/97/97/22/555979722.db2.gz XXKDWZSNWZEEPZ-VWLOTQADSA-N 1 2 476.581 3.433 40 0 JGABLO COc1ccccc1C[NH+]1CCN([C@H](c2nnnn2C[C@H]2CCCO2)c2ccc(C)cc2)CC1 ZINC000022928892 555980435 /nfs/dbraw/zinc/98/04/35/555980435.db2.gz WGRFPQYQGPWGAR-NOZRDPDXSA-N 1 2 462.598 3.076 40 0 JGABLO Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](CC(C)C)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022929856 555982872 /nfs/dbraw/zinc/98/28/72/555982872.db2.gz YOIXFPHUNDKIKN-DEOSSOPVSA-N 1 2 482.654 3.318 40 0 JGABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CC[NH+](C)CC3)ccc2Cl)cc1C ZINC000022934975 555987974 /nfs/dbraw/zinc/98/79/74/555987974.db2.gz ANEAAZWQSHDZJH-UHFFFAOYSA-N 1 2 479.046 3.125 40 0 JGABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2Cl)cc1C ZINC000022934975 555987976 /nfs/dbraw/zinc/98/79/76/555987976.db2.gz ANEAAZWQSHDZJH-UHFFFAOYSA-N 1 2 479.046 3.125 40 0 JGABLO O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000026934913 556266099 /nfs/dbraw/zinc/26/60/99/556266099.db2.gz ZXSSOXVUAXYSGK-UHFFFAOYSA-N 1 2 454.914 3.396 40 0 JGABLO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O ZINC000018067675 556282960 /nfs/dbraw/zinc/28/29/60/556282960.db2.gz HMGCLYHTDAFRSV-RBBFAFJASA-N 1 2 499.976 3.236 40 0 JGABLO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O ZINC000018067675 556282962 /nfs/dbraw/zinc/28/29/62/556282962.db2.gz HMGCLYHTDAFRSV-RBBFAFJASA-N 1 2 499.976 3.236 40 0 JGABLO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000018129737 556292243 /nfs/dbraw/zinc/29/22/43/556292243.db2.gz UBAKJWQJJKFCMI-FSNCLGKMSA-N 1 2 459.399 3.276 40 0 JGABLO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000018129737 556292245 /nfs/dbraw/zinc/29/22/45/556292245.db2.gz UBAKJWQJJKFCMI-FSNCLGKMSA-N 1 2 459.399 3.276 40 0 JGABLO O=C(C[C@@H]1C(=O)N(CCCn2cc[nH+]c2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 ZINC000019819497 556388069 /nfs/dbraw/zinc/38/80/69/556388069.db2.gz XPRHRGNVGWTUCU-HXUWFJFHSA-N 1 2 472.505 3.011 40 0 JGABLO CCOc1ccc(C[N@H+](C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593448 556447673 /nfs/dbraw/zinc/44/76/73/556447673.db2.gz HUUOIGQFSQXBIP-UXHICEINSA-N 1 2 453.988 3.168 40 0 JGABLO CCOc1ccc(C[N@@H+](C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593448 556447676 /nfs/dbraw/zinc/44/76/76/556447676.db2.gz HUUOIGQFSQXBIP-UXHICEINSA-N 1 2 453.988 3.168 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000008582731 562939907 /nfs/dbraw/zinc/93/99/07/562939907.db2.gz RJEQBFZWYDOIBL-NRFANRHFSA-N 1 2 496.593 3.301 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000008582731 562939908 /nfs/dbraw/zinc/93/99/08/562939908.db2.gz RJEQBFZWYDOIBL-NRFANRHFSA-N 1 2 496.593 3.301 40 0 JGABLO CCOC(=O)c1cn(CC)c2cc(N3CC[NH+](Cc4cn(CC)nc4C)CC3)c(F)cc2c1=O ZINC000054976625 569590451 /nfs/dbraw/zinc/59/04/51/569590451.db2.gz GHVNMFLFORVUJN-UHFFFAOYSA-N 1 2 469.561 3.184 40 0 JGABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000033937135 569638406 /nfs/dbraw/zinc/63/84/06/569638406.db2.gz QZHAPWWYUMDJSK-XJUOHMSHSA-N 1 2 466.586 3.134 40 0 JGABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000033937135 569638408 /nfs/dbraw/zinc/63/84/08/569638408.db2.gz QZHAPWWYUMDJSK-XJUOHMSHSA-N 1 2 466.586 3.134 40 0 JGABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937377 569639105 /nfs/dbraw/zinc/63/91/05/569639105.db2.gz UUYLAUBBSVTDQT-FGZHOGPDSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937377 569639106 /nfs/dbraw/zinc/63/91/06/569639106.db2.gz UUYLAUBBSVTDQT-FGZHOGPDSA-N 1 2 468.602 3.036 40 0 JGABLO CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000095482733 569724943 /nfs/dbraw/zinc/72/49/43/569724943.db2.gz VLGJOAPBJSCFFS-MHTWAQMVSA-N 1 2 452.894 3.100 40 0 JGABLO CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000095482733 569724944 /nfs/dbraw/zinc/72/49/44/569724944.db2.gz VLGJOAPBJSCFFS-MHTWAQMVSA-N 1 2 452.894 3.100 40 0 JGABLO CCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000100219398 569755691 /nfs/dbraw/zinc/75/56/91/569755691.db2.gz HCXQBWMRGSQIOP-QFIPXVFZSA-N 1 2 453.514 3.141 40 0 JGABLO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000101342631 569793668 /nfs/dbraw/zinc/79/36/68/569793668.db2.gz LPDWBIJVQKPTEQ-JYISGYRJSA-N 1 2 472.328 3.433 40 0 JGABLO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000101342631 569793669 /nfs/dbraw/zinc/79/36/69/569793669.db2.gz LPDWBIJVQKPTEQ-JYISGYRJSA-N 1 2 472.328 3.433 40 0 JGABLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000169300701 569868182 /nfs/dbraw/zinc/86/81/82/569868182.db2.gz GRSNZIXTAIBHDL-DOUCHOMGSA-N 1 2 498.535 3.328 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2Cl)CC1 ZINC000222804927 569891560 /nfs/dbraw/zinc/89/15/60/569891560.db2.gz ZGNDOFABNWCIHA-UHFFFAOYSA-N 1 2 457.983 3.359 40 0 JGABLO CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C)c1ccc(OC)c(C)c1 ZINC000223021241 569897029 /nfs/dbraw/zinc/89/70/29/569897029.db2.gz CXGSPSQZSRCPST-QFIPXVFZSA-N 1 2 459.612 3.129 40 0 JGABLO CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223125922 569900261 /nfs/dbraw/zinc/90/02/61/569900261.db2.gz COIBJJWXCIYSJN-HSZRJFAPSA-N 1 2 458.002 3.138 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1CC[NH+]1CCOCC1 ZINC000223125962 569900282 /nfs/dbraw/zinc/90/02/82/569900282.db2.gz KLLCCUONYHZABW-DLBZAZTESA-N 1 2 453.431 3.210 40 0 JGABLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1ccncc1 ZINC000223129309 569900410 /nfs/dbraw/zinc/90/04/10/569900410.db2.gz OTHGJTGRCKVMBU-RPBOFIJWSA-N 1 2 476.650 3.248 40 0 JGABLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1ccco1 ZINC000223131701 569900501 /nfs/dbraw/zinc/90/05/01/569900501.db2.gz NFQMFCBVRDLIFJ-RPWUZVMVSA-N 1 2 465.623 3.446 40 0 JGABLO COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223132309 569900554 /nfs/dbraw/zinc/90/05/54/569900554.db2.gz OMNRXAWMCFKLTC-ZEQRLZLVSA-N 1 2 463.607 3.186 40 0 JGABLO COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223166500 569901803 /nfs/dbraw/zinc/90/18/03/569901803.db2.gz VAINGTJQIODXKX-DNQXCXABSA-N 1 2 492.601 3.433 40 0 JGABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1CCC[NH+]1CCOCC1 ZINC000223178199 569902210 /nfs/dbraw/zinc/90/22/10/569902210.db2.gz LDEFZEHSFHONCO-DHIUTWEWSA-N 1 2 451.596 3.219 40 0 JGABLO CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000223597704 569917324 /nfs/dbraw/zinc/91/73/24/569917324.db2.gz FTXFFGVHSLAUSU-DDVUFSRBSA-N 1 2 471.623 3.097 40 0 JGABLO Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1Cl ZINC000224173153 569935305 /nfs/dbraw/zinc/93/53/05/569935305.db2.gz DLVOXLCTZJAWRB-UHFFFAOYSA-N 1 2 486.421 3.047 40 0 JGABLO COc1cccc(N(CCCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1 ZINC000224725452 569954844 /nfs/dbraw/zinc/95/48/44/569954844.db2.gz ACTSHGZYYFPGJH-YRNVUSSQSA-N 1 2 471.623 3.099 40 0 JGABLO COc1ccc(-c2cnc(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)o2)c(OC)c1 ZINC000224871385 569961146 /nfs/dbraw/zinc/96/11/46/569961146.db2.gz RGALXGVXWNMRDC-UHFFFAOYSA-N 1 2 479.533 3.365 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2)CC1 ZINC000224887228 569961907 /nfs/dbraw/zinc/96/19/07/569961907.db2.gz DFKRMRCGJDCLJT-UHFFFAOYSA-N 1 2 477.892 3.427 40 0 JGABLO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCCCn1cc[nH+]c1 ZINC000408595005 569965899 /nfs/dbraw/zinc/96/58/99/569965899.db2.gz RPUQHVXOZDJRLN-UHFFFAOYSA-N 1 2 493.383 3.032 40 0 JGABLO C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)c(Cl)c1)c1ccccc1 ZINC000408597985 569967807 /nfs/dbraw/zinc/96/78/07/569967807.db2.gz YNCYZQUTUYYGDH-QGZVFWFLSA-N 1 2 476.986 3.161 40 0 JGABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2Cl)c1C ZINC000408610479 569972437 /nfs/dbraw/zinc/97/24/37/569972437.db2.gz REIKODSOPXFEEH-UHFFFAOYSA-N 1 2 466.003 3.210 40 0 JGABLO CC(C)c1ccc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000408617376 569976198 /nfs/dbraw/zinc/97/61/98/569976198.db2.gz GIIGTNUWCLCTBZ-JXMROGBWSA-N 1 2 455.624 3.434 40 0 JGABLO Cc1ccc(N([C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1C ZINC000408625463 569980176 /nfs/dbraw/zinc/98/01/76/569980176.db2.gz VGNMCYZHXZCOLY-YVWYTEFXSA-N 1 2 455.624 3.316 40 0 JGABLO O=C(NCC[NH+]1CCOCC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000408626291 569980596 /nfs/dbraw/zinc/98/05/96/569980596.db2.gz WCFXGQYJFZLLFN-UHFFFAOYSA-N 1 2 479.602 3.144 40 0 JGABLO Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccccc2)c(C)c1 ZINC000408626398 569980681 /nfs/dbraw/zinc/98/06/81/569980681.db2.gz YPOAKDHGNIZNGP-UHFFFAOYSA-N 1 2 454.596 3.206 40 0 JGABLO Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CC[NH+](C)CC4)c3)cc2)n1 ZINC000225293650 569988747 /nfs/dbraw/zinc/98/87/47/569988747.db2.gz QHGKHSSWCCFVNK-UHFFFAOYSA-N 1 2 481.622 3.045 40 0 JGABLO CCOc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000408697333 570019257 /nfs/dbraw/zinc/01/92/57/570019257.db2.gz JCOSVSYWPWVINZ-DHZHZOJOSA-N 1 2 483.634 3.341 40 0 JGABLO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)CC1 ZINC000225787216 570021714 /nfs/dbraw/zinc/02/17/14/570021714.db2.gz DMPMJOREMNOWEK-UHFFFAOYSA-N 1 2 452.001 3.091 40 0 JGABLO Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408703148 570023095 /nfs/dbraw/zinc/02/30/95/570023095.db2.gz PDYPCXYULJQDPV-UHFFFAOYSA-N 1 2 455.624 3.374 40 0 JGABLO O=C(Nc1nnc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)s1)c1ccccc1Cl ZINC000225861340 570025270 /nfs/dbraw/zinc/02/52/70/570025270.db2.gz HBJAGKKPBHBAFB-UHFFFAOYSA-N 1 2 474.955 3.108 40 0 JGABLO CCOc1ccc(C[N@H+](C[C@@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245228861 570055837 /nfs/dbraw/zinc/05/58/37/570055837.db2.gz HUUOIGQFSQXBIP-VQTJNVASSA-N 1 2 453.988 3.168 40 0 JGABLO CCOc1ccc(C[N@@H+](C[C@@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245228861 570055838 /nfs/dbraw/zinc/05/58/38/570055838.db2.gz HUUOIGQFSQXBIP-VQTJNVASSA-N 1 2 453.988 3.168 40 0 JGABLO O=C(NC1CCCC1)c1cc([C@H]2CCCCN2C(=O)c2ccc(C[NH+]3CCOCC3)cc2)n[nH]1 ZINC000257204605 570109286 /nfs/dbraw/zinc/10/92/86/570109286.db2.gz AVMDYMQAFCORPZ-XMMPIXPASA-N 1 2 465.598 3.282 40 0 JGABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCOC[C@]2(CN(c3ccc(Cl)cc3)C(=O)O2)C1 ZINC000257204868 570109310 /nfs/dbraw/zinc/10/93/10/570109310.db2.gz AWQASFGSIOYVGJ-XMMPIXPASA-N 1 2 466.925 3.453 40 0 JGABLO O=C(Nc1ccc2nccnc2c1)[C@H]1C[N@H+](Cc2cccc(OCc3ccccn3)c2)CCO1 ZINC000257214935 570112662 /nfs/dbraw/zinc/11/26/62/570112662.db2.gz CNZPZKCXPLAHKK-RUZDIDTESA-N 1 2 455.518 3.443 40 0 JGABLO O=C(Nc1ccc2nccnc2c1)[C@H]1C[N@@H+](Cc2cccc(OCc3ccccn3)c2)CCO1 ZINC000257214935 570112663 /nfs/dbraw/zinc/11/26/63/570112663.db2.gz CNZPZKCXPLAHKK-RUZDIDTESA-N 1 2 455.518 3.443 40 0 JGABLO CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccc(C[NH+]4CCOCC4)cc3)ccc2c1N ZINC000257241949 570120758 /nfs/dbraw/zinc/12/07/58/570120758.db2.gz IAJCMLRKJJDKOH-OAQYLSRUSA-N 1 2 493.633 3.438 40 0 JGABLO CC1(C)CC2(CN1S(C)(=O)=O)CC[NH+](CC(=O)Nc1ccc(Oc3cccnc3)cc1)CC2 ZINC000257246624 570122018 /nfs/dbraw/zinc/12/20/18/570122018.db2.gz IUZCTHKHCNXWOC-UHFFFAOYSA-N 1 2 472.611 3.339 40 0 JGABLO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2C[C@@H](c3ccccc3)[C@]3(C2)CCCC(=O)N3)c(Cl)c1 ZINC000257272253 570130371 /nfs/dbraw/zinc/13/03/71/570130371.db2.gz NBQPFOSWYJTHMX-YADARESESA-N 1 2 454.958 3.375 40 0 JGABLO CC(=O)Nc1ccc(NC(=O)C[N@H+]2C[C@@H](c3ccccc3)[C@]3(C2)CCCC(=O)N3)c(Cl)c1 ZINC000257272253 570130372 /nfs/dbraw/zinc/13/03/72/570130372.db2.gz NBQPFOSWYJTHMX-YADARESESA-N 1 2 454.958 3.375 40 0 JGABLO CCn1c(=O)oc2cc(NC(=O)C[N@@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(Cl)c4)C3)ccc21 ZINC000257331604 570148000 /nfs/dbraw/zinc/14/80/00/570148000.db2.gz XTOIPSYOKKVVFI-REWPJTCUSA-N 1 2 459.930 3.111 40 0 JGABLO CCn1c(=O)oc2cc(NC(=O)C[N@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(Cl)c4)C3)ccc21 ZINC000257331604 570148001 /nfs/dbraw/zinc/14/80/01/570148001.db2.gz XTOIPSYOKKVVFI-REWPJTCUSA-N 1 2 459.930 3.111 40 0 JGABLO CCC(=O)Oc1cccc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1 ZINC000261364200 570168458 /nfs/dbraw/zinc/16/84/58/570168458.db2.gz JYRLXVRXDPVHQA-JOCHJYFZSA-O 1 2 451.528 3.478 40 0 JGABLO COc1cc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc(Cl)c1OC ZINC000261364851 570168666 /nfs/dbraw/zinc/16/86/66/570168666.db2.gz ODUKRJWHKURMKO-FQEVSTJZSA-O 1 2 459.935 3.443 40 0 JGABLO CCOc1ccc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1NC(=O)c1cccc(Cl)c1 ZINC000408555451 570196846 /nfs/dbraw/zinc/19/68/46/570196846.db2.gz AWEFLSUMGTWWEB-UHFFFAOYSA-N 1 2 451.976 3.317 40 0 JGABLO Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c1 ZINC000408578700 570206376 /nfs/dbraw/zinc/20/63/76/570206376.db2.gz LPQDTDBFZQTYPE-NRFANRHFSA-N 1 2 489.576 3.077 40 0 JGABLO CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408581742 570206753 /nfs/dbraw/zinc/20/67/53/570206753.db2.gz UDXOPYRUBPRSBR-OAQYLSRUSA-N 1 2 489.576 3.022 40 0 JGABLO CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408581739 570206772 /nfs/dbraw/zinc/20/67/72/570206772.db2.gz UDXOPYRUBPRSBR-NRFANRHFSA-N 1 2 489.576 3.022 40 0 JGABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)cc2c1 ZINC000000916849 193967689 /nfs/dbraw/zinc/96/76/89/193967689.db2.gz WKXXAZXQXJOCQX-UHFFFAOYSA-N 1 2 464.635 3.299 40 0 JGABLO c1csc([C@@H](c2nnnn2Cc2ccccc2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000001337553 194095678 /nfs/dbraw/zinc/09/56/78/194095678.db2.gz KFMDBSVVLHQBLR-DEOSSOPVSA-N 1 2 474.590 3.419 40 0 JGABLO COc1ccc(CC(=O)NC2CC[NH+](CC(=O)Nc3ccc(Br)cc3)CC2)cc1OC ZINC000012644428 195073167 /nfs/dbraw/zinc/07/31/67/195073167.db2.gz GKUHDTQVGKLETD-UHFFFAOYSA-N 1 2 490.398 3.228 40 0 JGABLO O=C(c1ccco1)N1CCN(c2ccc([NH2+]Cc3cc4cc5c(cc4[nH]c3=O)OCO5)cc2)CC1 ZINC000057712562 195358115 /nfs/dbraw/zinc/35/81/15/195358115.db2.gz SKFJAOWOXRWEFZ-UHFFFAOYSA-N 1 2 472.501 3.424 40 0 JGABLO CC1CC[NH+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000006148946 521035775 /nfs/dbraw/zinc/03/57/75/521035775.db2.gz BYDQQMCVEKNFSG-QHCPKHFHSA-N 1 2 476.512 3.252 40 0 JGABLO Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2-n2cc[nH+]c2)CC1 ZINC000020456098 525176406 /nfs/dbraw/zinc/17/64/06/525176406.db2.gz SHDZRFREOKSCPC-UHFFFAOYSA-N 1 2 452.580 3.039 40 0 JGABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 ZINC000019824829 525476458 /nfs/dbraw/zinc/47/64/58/525476458.db2.gz XJEMIHWUPAUCBY-LJQANCHMSA-N 1 2 480.634 3.307 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000020456858 526649592 /nfs/dbraw/zinc/64/95/92/526649592.db2.gz IOUJPQOMKJUOJL-DEOSSOPVSA-N 1 2 474.542 3.145 40 0 JGABLO O=C(c1ccc(CS(=O)(=O)N2CCCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000044901714 526670778 /nfs/dbraw/zinc/67/07/78/526670778.db2.gz AIPXPWQWDPARCN-RMKNXTFCSA-N 1 2 453.608 3.083 40 0 JGABLO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000000883296 553819968 /nfs/dbraw/zinc/81/99/68/553819968.db2.gz JQSRNWOQUJXURZ-UHFFFAOYSA-N 1 2 466.607 3.376 40 0 JGABLO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1C ZINC000001346443 553955500 /nfs/dbraw/zinc/95/55/00/553955500.db2.gz UTCUJBFHSZZHGK-UHFFFAOYSA-N 1 2 496.618 3.413 40 0 JGABLO COC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000009014122 554865548 /nfs/dbraw/zinc/86/55/48/554865548.db2.gz BIPPHLSJYQCISK-INDMIFKZSA-N 1 2 453.292 3.138 40 0 JGABLO COC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000009014122 554865551 /nfs/dbraw/zinc/86/55/51/554865551.db2.gz BIPPHLSJYQCISK-INDMIFKZSA-N 1 2 453.292 3.138 40 0 JGABLO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495548 555408173 /nfs/dbraw/zinc/40/81/73/555408173.db2.gz QERZYBGWZRVMCH-FPOVZHCZSA-N 1 2 480.569 3.491 40 0 JGABLO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495548 555408175 /nfs/dbraw/zinc/40/81/75/555408175.db2.gz QERZYBGWZRVMCH-FPOVZHCZSA-N 1 2 480.569 3.491 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000013496025 555410433 /nfs/dbraw/zinc/41/04/33/555410433.db2.gz ZKYLTPJCSUBEHG-DEOSSOPVSA-N 1 2 476.581 3.297 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000013496025 555410434 /nfs/dbraw/zinc/41/04/34/555410434.db2.gz ZKYLTPJCSUBEHG-DEOSSOPVSA-N 1 2 476.581 3.297 40 0 JGABLO CC(C)[C@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498804 555424651 /nfs/dbraw/zinc/42/46/51/555424651.db2.gz WKCBGESCPVLTRQ-XMMPIXPASA-N 1 2 496.612 3.373 40 0 JGABLO CC(C)[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498804 555424655 /nfs/dbraw/zinc/42/46/55/555424655.db2.gz WKCBGESCPVLTRQ-XMMPIXPASA-N 1 2 496.612 3.373 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499188 555428804 /nfs/dbraw/zinc/42/88/04/555428804.db2.gz MGYGIMCXOZDXPN-GBXCKJPGSA-N 1 2 496.612 3.073 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499188 555428805 /nfs/dbraw/zinc/42/88/05/555428805.db2.gz MGYGIMCXOZDXPN-GBXCKJPGSA-N 1 2 496.612 3.073 40 0 JGABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013499677 555434322 /nfs/dbraw/zinc/43/43/22/555434322.db2.gz SGAIOHAAJQPJOY-RBBKRZOGSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000013499677 555434325 /nfs/dbraw/zinc/43/43/25/555434325.db2.gz SGAIOHAAJQPJOY-RBBKRZOGSA-N 1 2 468.602 3.036 40 0 JGABLO Cc1cccc2cc(C[N@@H+](CCCN3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000013500296 555438614 /nfs/dbraw/zinc/43/86/14/555438614.db2.gz CRGFLNSIKNHSSP-DEOSSOPVSA-N 1 2 495.672 3.500 40 0 JGABLO Cc1cccc2cc(C[N@H+](CCCN3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000013500296 555438615 /nfs/dbraw/zinc/43/86/15/555438615.db2.gz CRGFLNSIKNHSSP-DEOSSOPVSA-N 1 2 495.672 3.500 40 0 JGABLO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501033 555446732 /nfs/dbraw/zinc/44/67/32/555446732.db2.gz SMMQROYUTJZMRH-QFIPXVFZSA-N 1 2 450.543 3.190 40 0 JGABLO CCC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013501033 555446734 /nfs/dbraw/zinc/44/67/34/555446734.db2.gz SMMQROYUTJZMRH-QFIPXVFZSA-N 1 2 450.543 3.190 40 0 JGABLO Cn1c(SCc2cccnc2)nnc1C1CC[NH+](Cc2nnnn2Cc2ccc(F)cc2)CC1 ZINC000013565110 555500924 /nfs/dbraw/zinc/50/09/24/555500924.db2.gz GIBRQGVPTLBYSO-UHFFFAOYSA-N 1 2 479.589 3.056 40 0 JGABLO Cc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 ZINC000019940466 555558510 /nfs/dbraw/zinc/55/85/10/555558510.db2.gz PZAAIUPDUQAOIT-UHFFFAOYSA-N 1 2 494.617 3.405 40 0 JGABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C[C@@H]1CCCO1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019940682 555559160 /nfs/dbraw/zinc/55/91/60/555559160.db2.gz ZEPADLLWURPNBF-XUZZJYLKSA-N 1 2 474.565 3.314 40 0 JGABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C[C@@H]1CCCO1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019940682 555559162 /nfs/dbraw/zinc/55/91/62/555559162.db2.gz ZEPADLLWURPNBF-XUZZJYLKSA-N 1 2 474.565 3.314 40 0 JGABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)[N@H+](CC)Cc3ccccc3)cc2c1 ZINC000019973310 555575923 /nfs/dbraw/zinc/57/59/23/555575923.db2.gz KXCAQQCBFHWNRY-QHCPKHFHSA-N 1 2 462.554 3.171 40 0 JGABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)[N@@H+](CC)Cc3ccccc3)cc2c1 ZINC000019973310 555575926 /nfs/dbraw/zinc/57/59/26/555575926.db2.gz KXCAQQCBFHWNRY-QHCPKHFHSA-N 1 2 462.554 3.171 40 0 JGABLO O=C(c1ccc(CS(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020110165 555645928 /nfs/dbraw/zinc/64/59/28/555645928.db2.gz SQXLGVDQDWWKKP-JXMROGBWSA-N 1 2 467.635 3.474 40 0 JGABLO O=C(c1ccc(Br)cc1)[C@H]([C@@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019364961 556345790 /nfs/dbraw/zinc/34/57/90/556345790.db2.gz XVUNOWUMMAEDOT-YADHBBJMSA-N 1 2 459.384 3.406 40 0 JGABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 ZINC000019824644 556395802 /nfs/dbraw/zinc/39/58/02/556395802.db2.gz HFUDSZBTZFLLDY-LJQANCHMSA-N 1 2 480.634 3.307 40 0 JGABLO CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CC[N@@H+]3CCc4ccccc4C3)cc2)s1 ZINC000054360558 569590032 /nfs/dbraw/zinc/59/00/32/569590032.db2.gz ZQMRQSSEFBEOTL-UHFFFAOYSA-N 1 2 471.608 3.288 40 0 JGABLO CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CC[N@H+]3CCc4ccccc4C3)cc2)s1 ZINC000054360558 569590033 /nfs/dbraw/zinc/59/00/33/569590033.db2.gz ZQMRQSSEFBEOTL-UHFFFAOYSA-N 1 2 471.608 3.288 40 0 JGABLO O=[S@@]1c2ccccc2N(CCC[NH+]2CCN(CCO)CC2)c2cc(C(F)(F)F)ccc21 ZINC000033753847 569633739 /nfs/dbraw/zinc/63/37/39/569633739.db2.gz UFPPOFUTIWYLNR-HKBQPEDESA-N 1 2 453.530 3.324 40 0 in-vitro JGABLO COC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000100421118 569759801 /nfs/dbraw/zinc/75/98/01/569759801.db2.gz CVSIBQILJRLHST-XHOYROJHSA-N 1 2 456.539 3.249 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nnc(SCc4ccccc4)s3)c2)CC1 ZINC000104683447 569846113 /nfs/dbraw/zinc/84/61/13/569846113.db2.gz UJXRPDYPQIEBMR-UHFFFAOYSA-N 1 2 489.648 3.019 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc4ccccc4c3)c2)CC1 ZINC000222805109 569891579 /nfs/dbraw/zinc/89/15/79/569891579.db2.gz UGBSRMZRTTUHRW-UHFFFAOYSA-N 1 2 457.983 3.359 40 0 JGABLO CC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc2c(c1)CCCC2 ZINC000223111818 569899781 /nfs/dbraw/zinc/89/97/81/569899781.db2.gz TVLOIRCXXPVJGK-DEOSSOPVSA-N 1 2 455.624 3.383 40 0 JGABLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1nccs1 ZINC000223129522 569900405 /nfs/dbraw/zinc/90/04/05/569900405.db2.gz LCIIKZCKUVQRLP-NHCUHLMSSA-N 1 2 468.652 3.250 40 0 JGABLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1-c1cccnc1 ZINC000223130808 569900448 /nfs/dbraw/zinc/90/04/48/569900448.db2.gz MAOJLCUEINJVPB-DNQXCXABSA-N 1 2 462.623 3.189 40 0 JGABLO Fc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223151587 569901197 /nfs/dbraw/zinc/90/11/97/569901197.db2.gz ZJUBVSJPZKIXTH-GOTSBHOMSA-N 1 2 451.571 3.316 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1CCC[NH+]1CCOCC1 ZINC000223176356 569902139 /nfs/dbraw/zinc/90/21/39/569902139.db2.gz HWTZIDJNKQYBPY-BJKOFHAPSA-N 1 2 462.623 3.021 40 0 JGABLO Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)n1-c1cccnc1 ZINC000223177093 569902198 /nfs/dbraw/zinc/90/21/98/569902198.db2.gz WIBFCIIJFIBUNE-ZEQRLZLVSA-N 1 2 462.623 3.271 40 0 JGABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1CCC[NH+]1CCOCC1 ZINC000223178157 569902206 /nfs/dbraw/zinc/90/22/06/569902206.db2.gz LDEFZEHSFHONCO-XZOQPEGZSA-N 1 2 451.596 3.219 40 0 JGABLO Oc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223196329 569902969 /nfs/dbraw/zinc/90/29/69/569902969.db2.gz IIISFROZQNEGBT-BJKOFHAPSA-N 1 2 463.607 3.273 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2Cl)CC1 ZINC000223650790 569918898 /nfs/dbraw/zinc/91/88/98/569918898.db2.gz MPOLFQNAUOHHLF-UHFFFAOYSA-N 1 2 494.057 3.382 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccccc3C(C)(C)C)c2)CC1 ZINC000223722066 569921123 /nfs/dbraw/zinc/92/11/23/569921123.db2.gz NBYVIVILGCEYJB-UHFFFAOYSA-N 1 2 494.057 3.382 40 0 JGABLO Cc1ccccc1N(CCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(C)(=O)=O ZINC000224536268 569947573 /nfs/dbraw/zinc/94/75/73/569947573.db2.gz GWRUNVPRQXYNAA-MDWZMJQESA-N 1 2 455.624 3.399 40 0 JGABLO O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000408609542 569972092 /nfs/dbraw/zinc/97/20/92/569972092.db2.gz PAAICRLPRZOQLM-UHFFFAOYSA-N 1 2 466.485 3.304 40 0 JGABLO CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1Cl ZINC000408619728 569977412 /nfs/dbraw/zinc/97/74/12/569977412.db2.gz ISCQHMRPMRETKX-QPGLYAHGSA-N 1 2 492.041 3.263 40 0 JGABLO COc1ccc(Cl)cc1N(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccc(C)cc1 ZINC000408623254 569979191 /nfs/dbraw/zinc/97/91/91/569979191.db2.gz DYOIHLCTZDEXCJ-UHFFFAOYSA-N 1 2 476.986 3.255 40 0 JGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000225548557 570004783 /nfs/dbraw/zinc/00/47/83/570004783.db2.gz PEYLBJSYKLABSZ-SFHVURJKSA-N 1 2 458.971 3.243 40 0 JGABLO O=C(CCc1nc(-c2ccccc2Cl)no1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000225811575 570023066 /nfs/dbraw/zinc/02/30/66/570023066.db2.gz HJPADOBLNHKZJN-UHFFFAOYSA-N 1 2 454.914 3.396 40 0 JGABLO CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(OC)c(C)c1 ZINC000225871164 570025861 /nfs/dbraw/zinc/02/58/61/570025861.db2.gz WGTCASBNHGEXIR-HXUWFJFHSA-N 1 2 480.030 3.474 40 0 JGABLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000245229827 570056182 /nfs/dbraw/zinc/05/61/82/570056182.db2.gz GRSNZIXTAIBHDL-RGYUWNBKSA-N 1 2 498.535 3.328 40 0 JGABLO COCCn1cnc2cc(C(=O)N(C)C[C@@]3(O)CCCN(c4cc(C)[nH+]c5ccncc54)C3)ccc21 ZINC000257206462 570109864 /nfs/dbraw/zinc/10/98/64/570109864.db2.gz BDNXSOQBALXCSW-MHZLTWQESA-N 1 2 488.592 3.038 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)CC[N@@H+]2C)c1 ZINC000257211355 570111454 /nfs/dbraw/zinc/11/14/54/570111454.db2.gz BYOUZKDHUUCHDM-DEOSSOPVSA-N 1 2 473.577 3.191 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)CC[N@H+]2C)c1 ZINC000257211355 570111455 /nfs/dbraw/zinc/11/14/55/570111455.db2.gz BYOUZKDHUUCHDM-DEOSSOPVSA-N 1 2 473.577 3.191 40 0 JGABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC2(C[C@H](Oc3ccccc3)CO2)CC1 ZINC000257214368 570112358 /nfs/dbraw/zinc/11/23/58/570112358.db2.gz CLSXMUQKYGSRDU-QHCPKHFHSA-N 1 2 466.578 3.240 40 0 JGABLO CCn1c2ccc(NC(=O)CN3CC[N@H+](C)[C@@H](c4ccc(OC(C)C)cc4)C3)cc2oc1=O ZINC000257217216 570113348 /nfs/dbraw/zinc/11/33/48/570113348.db2.gz CYBBKULFZSLGSB-JOCHJYFZSA-N 1 2 452.555 3.329 40 0 JGABLO CCn1c2ccc(NC(=O)CN3CC[N@@H+](C)[C@@H](c4ccc(OC(C)C)cc4)C3)cc2oc1=O ZINC000257217216 570113349 /nfs/dbraw/zinc/11/33/49/570113349.db2.gz CYBBKULFZSLGSB-JOCHJYFZSA-N 1 2 452.555 3.329 40 0 JGABLO O=C(COc1ccc(C[NH+]2CCOCC2)cc1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 ZINC000257217420 570113378 /nfs/dbraw/zinc/11/33/78/570113378.db2.gz CYWANBYOEQGSHL-HSZRJFAPSA-N 1 2 479.556 3.109 40 0 JGABLO O=C(COc1ccc(C[NH+]2CCOCC2)cc1)N1CCC[C@@H]1c1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000257217420 570113379 /nfs/dbraw/zinc/11/33/79/570113379.db2.gz CYWANBYOEQGSHL-HSZRJFAPSA-N 1 2 479.556 3.109 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(C)=O)CC[N@@H+]2Cc2cccc(OCc3ccccn3)c2)c1 ZINC000257247739 570122490 /nfs/dbraw/zinc/12/24/90/570122490.db2.gz JAGGVWIHSRAOFJ-AREMUKBSSA-N 1 2 458.562 3.426 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(C)=O)CC[N@H+]2Cc2cccc(OCc3ccccn3)c2)c1 ZINC000257247739 570122492 /nfs/dbraw/zinc/12/24/92/570122492.db2.gz JAGGVWIHSRAOFJ-AREMUKBSSA-N 1 2 458.562 3.426 40 0 JGABLO Cc1cc2[nH]c(CCC(=O)N(C)C[C@]3(O)CCN(c4cc(C)[nH+]c5ccncc54)C3)nc2c(C)c1 ZINC000257258874 570125830 /nfs/dbraw/zinc/12/58/30/570125830.db2.gz KVWHNZZLTLINTE-HHHXNRCGSA-N 1 2 472.593 3.464 40 0 JGABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@H](Cc2ccc3ccoc3c2)C1 ZINC000257259724 570126209 /nfs/dbraw/zinc/12/62/09/570126209.db2.gz KZRFWEPEEUQEFM-JOCHJYFZSA-N 1 2 464.562 3.475 40 0 JGABLO O=C(c1ccc(OCC[NH+]2CCOCC2)cc1)N1CCC[C@H]1c1ccnc(-c2ccccn2)n1 ZINC000257260444 570126593 /nfs/dbraw/zinc/12/65/93/570126593.db2.gz LCVSPSCXOPYMQK-DEOSSOPVSA-N 1 2 459.550 3.227 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)CC[N@@H+]2C)c1 ZINC000257263293 570127318 /nfs/dbraw/zinc/12/73/18/570127318.db2.gz LPDYXAYFIBLYGP-RUZDIDTESA-N 1 2 456.590 3.241 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)CC[N@H+]2C)c1 ZINC000257263293 570127320 /nfs/dbraw/zinc/12/73/20/570127320.db2.gz LPDYXAYFIBLYGP-RUZDIDTESA-N 1 2 456.590 3.241 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CC[N@@H+]2C)c1 ZINC000257271258 570130005 /nfs/dbraw/zinc/13/00/05/570130005.db2.gz MXOQFIWPCQCEOR-RUZDIDTESA-N 1 2 457.578 3.491 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CC[N@H+]2C)c1 ZINC000257271258 570130007 /nfs/dbraw/zinc/13/00/07/570130007.db2.gz MXOQFIWPCQCEOR-RUZDIDTESA-N 1 2 457.578 3.491 40 0 JGABLO Cc1cc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4ccc5nccn5n4)C3)c2)nc(C)[nH+]1 ZINC000257295656 570137048 /nfs/dbraw/zinc/13/70/48/570137048.db2.gz QZHXDEPBAJZFLC-LJQANCHMSA-N 1 2 457.538 3.211 40 0 JGABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC[C@]2(CN(CCc3ccccc3)C(=O)CO2)CC1 ZINC000257297175 570137661 /nfs/dbraw/zinc/13/76/61/570137661.db2.gz RGFIPSRIDHLCMQ-MUUNZHRXSA-N 1 2 472.589 3.398 40 0 JGABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCOC[C@@H](Cc2cccc3occc32)C1 ZINC000257334763 570149075 /nfs/dbraw/zinc/14/90/75/570149075.db2.gz YHHLUBSBWFPOPR-NRFANRHFSA-N 1 2 464.562 3.475 40 0 JGABLO O=C(NCCCn1cc[nH+]c1)c1nc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n2ccccc12 ZINC000306130556 570178239 /nfs/dbraw/zinc/17/82/39/570178239.db2.gz JJPILHBGZFRWGO-OAQYLSRUSA-N 1 2 456.550 3.371 40 0 JGABLO COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)C1=O ZINC000409238661 570180861 /nfs/dbraw/zinc/18/08/61/570180861.db2.gz LJWSSOITQSGQOM-RCCKNPSSSA-N 1 2 459.506 3.083 40 0 JGABLO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1NC(=O)c1ccccc1 ZINC000408559102 570199572 /nfs/dbraw/zinc/19/95/72/570199572.db2.gz VJZSCOQNDIRMHD-UHFFFAOYSA-N 1 2 465.575 3.454 40 0 JGABLO COC(=O)c1c(NC(=O)c2ccc(I)cc2)sc2c1CC[N@H+](C)C2 ZINC000408577120 570206054 /nfs/dbraw/zinc/20/60/54/570206054.db2.gz WPICKPFWPSXDOE-UHFFFAOYSA-N 1 2 456.305 3.380 40 0 JGABLO COC(=O)c1c(NC(=O)c2ccc(I)cc2)sc2c1CC[N@@H+](C)C2 ZINC000408577120 570206055 /nfs/dbraw/zinc/20/60/55/570206055.db2.gz WPICKPFWPSXDOE-UHFFFAOYSA-N 1 2 456.305 3.380 40 0 JGABLO O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1cccc(Cl)c1 ZINC000408578705 570206360 /nfs/dbraw/zinc/20/63/60/570206360.db2.gz LQIBQWNTSALWHU-GOSISDBHSA-N 1 2 495.967 3.113 40 0 JGABLO COc1cc2cc(C[N@H+](Cc3nnnn3Cc3ccco3)C3CCCC3)c(=O)[nH]c2cc1OC ZINC000001373705 194107618 /nfs/dbraw/zinc/10/76/18/194107618.db2.gz MQOCWKWZDXYZLS-UHFFFAOYSA-N 1 2 464.526 3.118 40 0 JGABLO COc1cc2cc(C[N@@H+](Cc3nnnn3Cc3ccco3)C3CCCC3)c(=O)[nH]c2cc1OC ZINC000001373705 194107621 /nfs/dbraw/zinc/10/76/21/194107621.db2.gz MQOCWKWZDXYZLS-UHFFFAOYSA-N 1 2 464.526 3.118 40 0 JGABLO COc1cc2cc([C@H](c3nnnn3C3CCCC3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC ZINC000012712906 195095852 /nfs/dbraw/zinc/09/58/52/195095852.db2.gz WUQILMWXGHLPNV-IVZQSRNASA-N 1 2 452.559 3.468 40 0 JGABLO COc1cc2cc([C@H](c3nnnn3C3CCCC3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC ZINC000012712906 195095855 /nfs/dbraw/zinc/09/58/55/195095855.db2.gz WUQILMWXGHLPNV-IVZQSRNASA-N 1 2 452.559 3.468 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@H](c2nnnn2C(C)(C)C)c2cc3cc(CC)ccc3[nH]c2=O)CC1 ZINC000057530765 195350516 /nfs/dbraw/zinc/35/05/16/195350516.db2.gz SZRAFWZIDNNQBY-NRFANRHFSA-N 1 2 466.586 3.197 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@@H](c2nnnn2C(C)(C)CC)c2cc3cc(C)ccc3[nH]c2=O)CC1 ZINC000057589491 195351481 /nfs/dbraw/zinc/35/14/81/195351481.db2.gz KFPCYUAJCQIVNH-OAQYLSRUSA-N 1 2 466.586 3.333 40 0 JGABLO CCOC(=O)C1CC[NH+]([C@H](c2nnnn2C(C)(C)C)c2cc3c(C)ccc(C)c3[nH]c2=O)CC1 ZINC000057608579 195353398 /nfs/dbraw/zinc/35/33/98/195353398.db2.gz QNDROUOWXICPPT-NRFANRHFSA-N 1 2 466.586 3.251 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641230 195355005 /nfs/dbraw/zinc/35/50/05/195355005.db2.gz HLBNVOYFGKDLJG-DEOSSOPVSA-N 1 2 492.580 3.332 40 0 JGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641230 195355008 /nfs/dbraw/zinc/35/50/08/195355008.db2.gz HLBNVOYFGKDLJG-DEOSSOPVSA-N 1 2 492.580 3.332 40 0 JGABLO COc1ccc(OC)c([C@@H](c2nnnn2CCc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c1 ZINC000057671886 195357478 /nfs/dbraw/zinc/35/74/78/195357478.db2.gz ZTZNTNYZPYCSAY-QFIPXVFZSA-N 1 2 450.543 3.270 40 0 JGABLO COc1ccccc1N1CCN(C(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000057711460 195357632 /nfs/dbraw/zinc/35/76/32/195357632.db2.gz BQHLZLZKYZYHBS-UHFFFAOYSA-N 1 2 462.516 3.185 40 0 JGABLO CCCOC(=O)c1ccc2[nH]c(C)c(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2c1 ZINC000022806883 520226001 /nfs/dbraw/zinc/22/60/01/520226001.db2.gz HJHBIKQWJRZJAB-UHFFFAOYSA-N 1 2 477.561 3.450 40 0 JGABLO CC1CC[NH+]([C@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000006148936 521036941 /nfs/dbraw/zinc/03/69/41/521036941.db2.gz YWGCRKTWXDLJLZ-QFIPXVFZSA-N 1 2 450.543 3.222 40 0 JGABLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012497941 521306228 /nfs/dbraw/zinc/30/62/28/521306228.db2.gz NAYVQKHVALSQQO-GIRPNKPCSA-N 1 2 478.545 3.318 40 0 JGABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000022797256 521373176 /nfs/dbraw/zinc/37/31/76/521373176.db2.gz NMQDZBBZKDDNAW-XMMPIXPASA-N 1 2 495.672 3.500 40 0 JGABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@@H+](CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000022797256 521373182 /nfs/dbraw/zinc/37/31/82/521373182.db2.gz NMQDZBBZKDDNAW-XMMPIXPASA-N 1 2 495.672 3.500 40 0 JGABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(CC[NH+]1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000022797256 521373187 /nfs/dbraw/zinc/37/31/87/521373187.db2.gz NMQDZBBZKDDNAW-XMMPIXPASA-N 1 2 495.672 3.500 40 0 JGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)[NH+]2CCCCC2)cc1 ZINC000006239868 524268494 /nfs/dbraw/zinc/26/84/94/524268494.db2.gz YCSIUMUVVIJRPQ-QHCPKHFHSA-N 1 2 460.538 3.155 40 0 JGABLO COc1ccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccccc2)cc1 ZINC000022428655 524361000 /nfs/dbraw/zinc/36/10/00/524361000.db2.gz VFUFVBSMGAZKFM-UHFFFAOYSA-N 1 2 476.558 3.393 40 0 JGABLO COc1ccc(N([C@H](C)C(=O)NCc2ccccc2-n2cc[nH+]c2)S(C)(=O)=O)cc1Cl ZINC000020111044 524372953 /nfs/dbraw/zinc/37/29/53/524372953.db2.gz UBDNDEJOYNKADL-OAHLLOKOSA-N 1 2 462.959 3.005 40 0 JGABLO COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2ccccc2)cc1 ZINC000020452950 525010469 /nfs/dbraw/zinc/01/04/69/525010469.db2.gz GRSQRWAZYLFGMQ-UHFFFAOYSA-N 1 2 476.558 3.393 40 0 JGABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1cccc(Cl)c1Cl ZINC000020456512 525152000 /nfs/dbraw/zinc/15/20/00/525152000.db2.gz KRDQYBBYGOKLMV-UHFFFAOYSA-N 1 2 453.351 3.262 40 0 JGABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000044900782 525152817 /nfs/dbraw/zinc/15/28/17/525152817.db2.gz UGOASJWBGURTPR-UHFFFAOYSA-N 1 2 453.351 3.262 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCN3CCOCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000043757587 526095708 /nfs/dbraw/zinc/09/57/08/526095708.db2.gz OFCRDRWKPCXOKF-VWLOTQADSA-N 1 2 493.656 3.470 40 0 JGABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCN3CCOCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000043757587 526095722 /nfs/dbraw/zinc/09/57/22/526095722.db2.gz OFCRDRWKPCXOKF-VWLOTQADSA-N 1 2 493.656 3.470 40 0 JGABLO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000043757587 526095730 /nfs/dbraw/zinc/09/57/30/526095730.db2.gz OFCRDRWKPCXOKF-VWLOTQADSA-N 1 2 493.656 3.470 40 0 JGABLO COc1cccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000022428616 526133408 /nfs/dbraw/zinc/13/34/08/526133408.db2.gz XIUWBUZGQVLAKE-UHFFFAOYSA-N 1 2 476.558 3.393 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)cc2c1 ZINC000000879388 553815650 /nfs/dbraw/zinc/81/56/50/553815650.db2.gz QHJCQLCXQOLOIN-UHFFFAOYSA-N 1 2 480.634 3.136 40 0 JGABLO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 ZINC000000879678 553815851 /nfs/dbraw/zinc/81/58/51/553815851.db2.gz AELKEWXDXHZMCQ-UHFFFAOYSA-N 1 2 482.606 3.077 40 0 JGABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 ZINC000000879680 553815873 /nfs/dbraw/zinc/81/58/73/553815873.db2.gz NCHPJUZKNYPDJK-UHFFFAOYSA-N 1 2 496.633 3.467 40 0 JGABLO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 ZINC000000883307 553820382 /nfs/dbraw/zinc/82/03/82/553820382.db2.gz JHTQATAPELYECY-UHFFFAOYSA-N 1 2 464.635 3.088 40 0 JGABLO COC(=O)c1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000000885179 553824280 /nfs/dbraw/zinc/82/42/80/553824280.db2.gz YUDILVAWVUIBRI-UHFFFAOYSA-N 1 2 494.617 3.154 40 0 JGABLO COc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC ZINC000000895429 553831872 /nfs/dbraw/zinc/83/18/72/553831872.db2.gz HLAAARODSMNUMO-UHFFFAOYSA-N 1 2 482.606 3.077 40 0 JGABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[N@@H+]1CCC[C@@H](C)C1 ZINC000000913384 553841973 /nfs/dbraw/zinc/84/19/73/553841973.db2.gz BFGLMQOTXGGJHX-VFNWGFHPSA-N 1 2 452.559 3.252 40 0 JGABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[N@H+]1CCC[C@@H](C)C1 ZINC000000913384 553841975 /nfs/dbraw/zinc/84/19/75/553841975.db2.gz BFGLMQOTXGGJHX-VFNWGFHPSA-N 1 2 452.559 3.252 40 0 JGABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1C ZINC000000931899 553870389 /nfs/dbraw/zinc/87/03/89/553870389.db2.gz LCCXUFIMXBFSBT-UHFFFAOYSA-N 1 2 464.635 3.354 40 0 JGABLO C[C@@H]1CCC[N@@H+]([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283160 554526333 /nfs/dbraw/zinc/52/63/33/554526333.db2.gz BWICEMGISGMMBC-OSPHWJPCSA-N 1 2 472.549 3.155 40 0 JGABLO C[C@@H]1CCC[N@H+]([C@H](c2nnnn2Cc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283160 554526337 /nfs/dbraw/zinc/52/63/37/554526337.db2.gz BWICEMGISGMMBC-OSPHWJPCSA-N 1 2 472.549 3.155 40 0 JGABLO C[C@H]1CCC[N@@H+]([C@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283266 554526800 /nfs/dbraw/zinc/52/68/00/554526800.db2.gz XGVVAKXAQOSSLZ-NYHFZMIOSA-N 1 2 450.543 3.222 40 0 JGABLO C[C@H]1CCC[N@H+]([C@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)C1 ZINC000006283266 554526801 /nfs/dbraw/zinc/52/68/01/554526801.db2.gz XGVVAKXAQOSSLZ-NYHFZMIOSA-N 1 2 450.543 3.222 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCCCC1)OCCO3 ZINC000006445532 554539911 /nfs/dbraw/zinc/53/99/11/554539911.db2.gz CGUXPMSKFNAJOT-QHCPKHFHSA-N 1 2 476.512 3.049 40 0 JGABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCCCC1)OCO3 ZINC000006445540 554539953 /nfs/dbraw/zinc/53/99/53/554539953.db2.gz LXHJOUYBDVQZOM-QFIPXVFZSA-N 1 2 462.485 3.006 40 0 JGABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495505 555408203 /nfs/dbraw/zinc/40/82/03/555408203.db2.gz JORQLLYKFZWWQW-RJGXRXQPSA-N 1 2 480.613 3.443 40 0 JGABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495505 555408205 /nfs/dbraw/zinc/40/82/05/555408205.db2.gz JORQLLYKFZWWQW-RJGXRXQPSA-N 1 2 480.613 3.443 40 0 JGABLO CC(C)C[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013505160 555465823 /nfs/dbraw/zinc/46/58/23/555465823.db2.gz YNNKSMSIWQCPRE-NRFANRHFSA-N 1 2 452.534 3.499 40 0 JGABLO COc1ccc(CCn2nnnc2[C@H](C(C)C)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000013505552 555466969 /nfs/dbraw/zinc/46/69/69/555466969.db2.gz HFVKNDPCOFWTDM-DEOSSOPVSA-N 1 2 450.587 3.452 40 0 JGABLO CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000013678993 555570475 /nfs/dbraw/zinc/57/04/75/555570475.db2.gz NYYOQQPIKSMDSZ-UHFFFAOYSA-N 1 2 486.421 3.022 40 0 JGABLO Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3-n3cc[nH+]c3)Oc3ccccc32)cc1 ZINC000020050768 555619998 /nfs/dbraw/zinc/61/99/98/555619998.db2.gz UTGPSVUZWBRVJW-RUZDIDTESA-N 1 2 488.569 3.453 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000020081877 555630590 /nfs/dbraw/zinc/63/05/90/555630590.db2.gz CXTQSKUKDQAQPU-DEOSSOPVSA-N 1 2 488.592 3.337 40 0 JGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000020081877 555630591 /nfs/dbraw/zinc/63/05/91/555630591.db2.gz CXTQSKUKDQAQPU-DEOSSOPVSA-N 1 2 488.592 3.337 40 0 JGABLO O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022246341 555896348 /nfs/dbraw/zinc/89/63/48/555896348.db2.gz JOFDICLSHFRZOJ-ZOYLIWTNSA-N 1 2 489.641 3.434 40 0 JGABLO CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1Cl ZINC000022248237 555898635 /nfs/dbraw/zinc/89/86/35/555898635.db2.gz WTOPAHHRBPLTLV-OAQYLSRUSA-N 1 2 491.013 3.031 40 0 JGABLO Cc1cccc2cc(C[N@@H+](CCN3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000022928417 555978963 /nfs/dbraw/zinc/97/89/63/555978963.db2.gz UMZLROHVQDEQLD-HSZRJFAPSA-N 1 2 481.645 3.110 40 0 JGABLO Cc1cccc2cc(C[N@H+](CCN3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000022928417 555978964 /nfs/dbraw/zinc/97/89/64/555978964.db2.gz UMZLROHVQDEQLD-HSZRJFAPSA-N 1 2 481.645 3.110 40 0 JGABLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000022928417 555978965 /nfs/dbraw/zinc/97/89/65/555978965.db2.gz UMZLROHVQDEQLD-HSZRJFAPSA-N 1 2 481.645 3.110 40 0 JGABLO COc1ccccc1C[NH+]1CCN([C@H](c2nnnn2C[C@@H]2CCCO2)c2ccc(C)cc2)CC1 ZINC000022928887 555980555 /nfs/dbraw/zinc/98/05/55/555980555.db2.gz WGRFPQYQGPWGAR-ZCYQVOJMSA-N 1 2 462.598 3.076 40 0 JGABLO c1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022929093 555981118 /nfs/dbraw/zinc/98/11/18/555981118.db2.gz LSNJQFBKFOVZDV-AREMUKBSSA-N 1 2 468.561 3.357 40 0 JGABLO CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1C(=O)N1CCCC1 ZINC000026114840 556245473 /nfs/dbraw/zinc/24/54/73/556245473.db2.gz BNQLRDVNCRTZFV-UHFFFAOYSA-N 1 2 459.637 3.151 40 0 JGABLO CCOC(=O)[C@@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000019529636 556352396 /nfs/dbraw/zinc/35/23/96/556352396.db2.gz ZHZSLMADHRXPPU-TVQWTUMOSA-N 1 2 486.524 3.093 40 0 JGABLO CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CCCn3cc[nH+]c3)c3nc4ccccc4n32)cc1 ZINC000019819477 556387953 /nfs/dbraw/zinc/38/79/53/556387953.db2.gz UCRFZBOXZNFRKW-JOCHJYFZSA-N 1 2 486.532 3.416 40 0 JGABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)[C@H]1CO ZINC000072321503 560077551 /nfs/dbraw/zinc/07/75/51/560077551.db2.gz AKNCKYLQVJIYDS-DENIHFKCSA-N 1 2 488.466 3.152 40 0 biogenic,in-vitro JGABLO NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc(F)c(F)c4)n3)ccn2)CC1 ZINC000035424669 560081144 /nfs/dbraw/zinc/08/11/44/560081144.db2.gz PVZOERMBDFMYRR-FQEVSTJZSA-N 1 2 468.508 3.449 40 0 biogenic,in-vitro JGABLO NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc(F)c(F)c4)n3)ccn2)CC1 ZINC000035424669 560081145 /nfs/dbraw/zinc/08/11/45/560081145.db2.gz PVZOERMBDFMYRR-FQEVSTJZSA-N 1 2 468.508 3.449 40 0 biogenic,in-vitro JGABLO COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O ZINC000033860486 569636495 /nfs/dbraw/zinc/63/64/95/569636495.db2.gz LPDWBIJVQKPTEQ-LPSTTYAQSA-N 1 2 472.328 3.433 40 0 JGABLO COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O ZINC000033860486 569636497 /nfs/dbraw/zinc/63/64/97/569636497.db2.gz LPDWBIJVQKPTEQ-LPSTTYAQSA-N 1 2 472.328 3.433 40 0 JGABLO COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@H]3C(=O)c2ccc(Cl)cc2)c1 ZINC000033923570 569637729 /nfs/dbraw/zinc/63/77/29/569637729.db2.gz ULJJPJQUJPEHNW-ZXNZYJFHSA-N 1 2 454.910 3.192 40 0 JGABLO COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@H]3C(=O)c2ccc(Cl)cc2)c1 ZINC000033923570 569637730 /nfs/dbraw/zinc/63/77/30/569637730.db2.gz ULJJPJQUJPEHNW-ZXNZYJFHSA-N 1 2 454.910 3.192 40 0 JGABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000033937282 569638976 /nfs/dbraw/zinc/63/89/76/569638976.db2.gz KGNFUOLCJKZIJF-FYYLOGMGSA-N 1 2 468.602 3.036 40 0 JGABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000033937282 569638977 /nfs/dbraw/zinc/63/89/77/569638977.db2.gz KGNFUOLCJKZIJF-FYYLOGMGSA-N 1 2 468.602 3.036 40 0 JGABLO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000035851474 569716393 /nfs/dbraw/zinc/71/63/93/569716393.db2.gz YVJLMBZWDDLOBM-MHTWAQMVSA-N 1 2 466.921 3.352 40 0 JGABLO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000035851474 569716394 /nfs/dbraw/zinc/71/63/94/569716394.db2.gz YVJLMBZWDDLOBM-MHTWAQMVSA-N 1 2 466.921 3.352 40 0 JGABLO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000100207827 569755384 /nfs/dbraw/zinc/75/53/84/569755384.db2.gz UBAKJWQJJKFCMI-WBYLCXCBSA-N 1 2 459.399 3.276 40 0 JGABLO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000100207827 569755386 /nfs/dbraw/zinc/75/53/86/569755386.db2.gz UBAKJWQJJKFCMI-WBYLCXCBSA-N 1 2 459.399 3.276 40 0 JGABLO COC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000100422496 569759980 /nfs/dbraw/zinc/75/99/80/569759980.db2.gz AORBUQKCWPVNQK-YGWSKSRPSA-N 1 2 480.586 3.313 40 0 JGABLO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CC(=O)N(c3cccc(OC(F)(F)F)c3)C1=O)CC2 ZINC000102332254 569812500 /nfs/dbraw/zinc/81/25/00/569812500.db2.gz FHYKJBNLDSLGBB-KRWDZBQOSA-N 1 2 450.413 3.293 40 0 JGABLO COc1cc2c(cc1OC)C[N@H+]([C@H]1CC(=O)N(c3cccc(OC(F)(F)F)c3)C1=O)CC2 ZINC000102332254 569812501 /nfs/dbraw/zinc/81/25/01/569812501.db2.gz FHYKJBNLDSLGBB-KRWDZBQOSA-N 1 2 450.413 3.293 40 0 JGABLO CCCCOC(=O)c1ccc(N2C(=O)C[C@H]([N@@H+]3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 ZINC000102332078 569812503 /nfs/dbraw/zinc/81/25/03/569812503.db2.gz GVASJXAOEYIMPY-NRFANRHFSA-N 1 2 466.534 3.351 40 0 JGABLO CCCCOC(=O)c1ccc(N2C(=O)C[C@H]([N@H+]3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 ZINC000102332078 569812504 /nfs/dbraw/zinc/81/25/04/569812504.db2.gz GVASJXAOEYIMPY-NRFANRHFSA-N 1 2 466.534 3.351 40 0 JGABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 ZINC000222845035 569892556 /nfs/dbraw/zinc/89/25/56/569892556.db2.gz DUVQCMIQNWMGSQ-HXUWFJFHSA-N 1 2 458.002 3.138 40 0 JGABLO CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C)c1ccc(OC)c(C)c1 ZINC000223021176 569897034 /nfs/dbraw/zinc/89/70/34/569897034.db2.gz CXGSPSQZSRCPST-JOCHJYFZSA-N 1 2 459.612 3.129 40 0 JGABLO CSc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1NC(=O)C(C)C ZINC000223095570 569899302 /nfs/dbraw/zinc/89/93/02/569899302.db2.gz FXRMZNMBJUIJCH-UHFFFAOYSA-N 1 2 477.652 3.314 40 0 JGABLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1Cc1ccco1 ZINC000223131826 569900517 /nfs/dbraw/zinc/90/05/17/569900517.db2.gz NFQMFCBVRDLIFJ-ZEQRLZLVSA-N 1 2 465.623 3.446 40 0 JGABLO Fc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223151415 569901238 /nfs/dbraw/zinc/90/12/38/569901238.db2.gz ZJUBVSJPZKIXTH-DHIUTWEWSA-N 1 2 451.571 3.316 40 0 JGABLO COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1 ZINC000223152799 569901270 /nfs/dbraw/zinc/90/12/70/569901270.db2.gz QAEBSWMKDLISLC-BJKOFHAPSA-N 1 2 463.607 3.186 40 0 JGABLO Cc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3Cl)s2)cc1 ZINC000224026026 569931043 /nfs/dbraw/zinc/93/10/43/569931043.db2.gz KCENOYKWDIRPOW-UHFFFAOYSA-N 1 2 492.026 3.355 40 0 JGABLO Cc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3C)s2)cc1 ZINC000224196852 569936053 /nfs/dbraw/zinc/93/60/53/569936053.db2.gz UVCJDJBRFFBAKG-UHFFFAOYSA-N 1 2 471.608 3.010 40 0 JGABLO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000224732315 569955175 /nfs/dbraw/zinc/95/51/75/569955175.db2.gz WMHQAUNMGHEJSL-UHFFFAOYSA-N 1 2 471.604 3.311 40 0 JGABLO Cc1ccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000224761421 569956554 /nfs/dbraw/zinc/95/65/54/569956554.db2.gz USMOXNNBGHKWMZ-LJQANCHMSA-N 1 2 471.623 3.216 40 0 JGABLO O=C(NCCCn1cc[nH+]c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408600586 569968692 /nfs/dbraw/zinc/96/86/92/569968692.db2.gz BBWZKDXQGOLZQM-IBGZPJMESA-N 1 2 481.405 3.286 40 0 JGABLO C[C@@H](Oc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)NC1CCCCC1 ZINC000408613478 569973290 /nfs/dbraw/zinc/97/32/90/569973290.db2.gz UNNYTWVQLFQDHN-OAQYLSRUSA-N 1 2 485.650 3.409 40 0 JGABLO C[C@H](Oc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)NC1CCCCC1 ZINC000408613475 569973343 /nfs/dbraw/zinc/97/33/43/569973343.db2.gz UNNYTWVQLFQDHN-NRFANRHFSA-N 1 2 485.650 3.409 40 0 JGABLO Cc1c(Cl)cccc1N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(C)(=O)=O ZINC000408615670 569974926 /nfs/dbraw/zinc/97/49/26/569974926.db2.gz BXOCVPQDJUHVSU-JXMROGBWSA-N 1 2 462.015 3.272 40 0 JGABLO O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1cc[nH+]c1 ZINC000408619485 569977396 /nfs/dbraw/zinc/97/73/96/569977396.db2.gz IOPYZQJZULBDFP-UHFFFAOYSA-N 1 2 464.950 3.073 40 0 JGABLO COC(=O)c1ccc(NC(=S)N2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000225223892 569983676 /nfs/dbraw/zinc/98/36/76/569983676.db2.gz WNAZWLFTSHLXRN-UHFFFAOYSA-N 1 2 459.568 3.014 40 0 JGABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2Cl)CC1 ZINC000225240015 569984995 /nfs/dbraw/zinc/98/49/95/569984995.db2.gz VAESYLYAYCXCGP-UHFFFAOYSA-N 1 2 477.999 3.047 40 0 JGABLO O=C1[C@H]2[C@H](C(=O)N1CCC[NH+]1CCOCC1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408655814 569997141 /nfs/dbraw/zinc/99/71/41/569997141.db2.gz LRENUQGTGIUTPJ-AGYDLCDTSA-N 1 2 471.384 3.302 40 0 JGABLO Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CC[NH+](C)CC4)c3)s2)cc1 ZINC000225558373 570005552 /nfs/dbraw/zinc/00/55/52/570005552.db2.gz ONPMWNGCCATLDF-UHFFFAOYSA-N 1 2 492.026 3.355 40 0 JGABLO C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225904552 570026744 /nfs/dbraw/zinc/02/67/44/570026744.db2.gz OFRWKQVVYQZVBF-GOSISDBHSA-N 1 2 456.616 3.266 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500532 570102227 /nfs/dbraw/zinc/10/22/27/570102227.db2.gz VEKZUOVKBMGTHA-NFBKMPQASA-N 1 2 482.585 3.177 40 0 JGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500532 570102228 /nfs/dbraw/zinc/10/22/28/570102228.db2.gz VEKZUOVKBMGTHA-NFBKMPQASA-N 1 2 482.585 3.177 40 0 JGABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC2(C[C@H](Oc3ccccc3)CO2)CC1 ZINC000257201615 570108128 /nfs/dbraw/zinc/10/81/28/570108128.db2.gz AIICAFJYOYEXCC-VWLOTQADSA-N 1 2 466.578 3.240 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ncc(Cc4ccc(F)cc4)s3)CC[N@@H+]2C)c1 ZINC000257205727 570109617 /nfs/dbraw/zinc/10/96/17/570109617.db2.gz BAJBSSZTYXETQL-JOCHJYFZSA-N 1 2 481.597 3.160 40 0 JGABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ncc(Cc4ccc(F)cc4)s3)CC[N@H+]2C)c1 ZINC000257205727 570109618 /nfs/dbraw/zinc/10/96/18/570109618.db2.gz BAJBSSZTYXETQL-JOCHJYFZSA-N 1 2 481.597 3.160 40 0 JGABLO CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)Cc1csc(-c2ccccn2)n1 ZINC000257216849 570113226 /nfs/dbraw/zinc/11/32/26/570113226.db2.gz CWISLMJLTIIJQC-RUZDIDTESA-N 1 2 474.590 3.181 40 0 JGABLO CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)c3ccc(C[NH+]4CCOCC4)cc3)ccc2c1N ZINC000257241948 570120793 /nfs/dbraw/zinc/12/07/93/570120793.db2.gz IAJCMLRKJJDKOH-NRFANRHFSA-N 1 2 493.633 3.438 40 0 JGABLO CC1(C)CC2(CN1S(C)(=O)=O)CC[NH+](CC(=O)Nc1ncc(Cc3ccccc3F)s1)CC2 ZINC000257262033 570127044 /nfs/dbraw/zinc/12/70/44/570127044.db2.gz LJTBPXNMFTWXPB-UHFFFAOYSA-N 1 2 494.658 3.338 40 0 JGABLO CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)Cn2cc[nH+]c2)CC[C@@H]1Oc1ccc(F)cc1 ZINC000257270238 570129712 /nfs/dbraw/zinc/12/97/12/570129712.db2.gz MTGXDBQUWPUCBR-URXFXBBRSA-N 1 2 464.541 3.367 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CC[N@@H+]2C)c1 ZINC000257271259 570129994 /nfs/dbraw/zinc/12/99/94/570129994.db2.gz MXOQFIWPCQCEOR-VWLOTQADSA-N 1 2 457.578 3.491 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CC[N@H+]2C)c1 ZINC000257271259 570129996 /nfs/dbraw/zinc/12/99/96/570129996.db2.gz MXOQFIWPCQCEOR-VWLOTQADSA-N 1 2 457.578 3.491 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccc(OC)c3OCc3ccccn3)CC[N@@H+]2C)c1 ZINC000257297640 570137786 /nfs/dbraw/zinc/13/77/86/570137786.db2.gz RIFXJOBZAQBPAE-QHCPKHFHSA-N 1 2 474.561 3.158 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccc(OC)c3OCc3ccccn3)CC[N@H+]2C)c1 ZINC000257297640 570137787 /nfs/dbraw/zinc/13/77/87/570137787.db2.gz RIFXJOBZAQBPAE-QHCPKHFHSA-N 1 2 474.561 3.158 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)CC[N@@H+]2C)c1 ZINC000257307510 570140566 /nfs/dbraw/zinc/14/05/66/570140566.db2.gz SYYLQOSEZVGUDW-VWLOTQADSA-N 1 2 457.578 3.491 40 0 JGABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)CC[N@H+]2C)c1 ZINC000257307510 570140567 /nfs/dbraw/zinc/14/05/67/570140567.db2.gz SYYLQOSEZVGUDW-VWLOTQADSA-N 1 2 457.578 3.491 40 0 JGABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(C)c1OC(C)=O ZINC000261362458 570167522 /nfs/dbraw/zinc/16/75/22/570167522.db2.gz DCIWXARZWOHLCJ-JOCHJYFZSA-O 1 2 451.528 3.396 40 0 JGABLO CCOC(=O)COc1ccccc1[C@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261362506 570167697 /nfs/dbraw/zinc/16/76/97/570167697.db2.gz DNCVZSVOJVOFDS-QHCPKHFHSA-O 1 2 481.554 3.104 40 0 JGABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1OC(C)=O ZINC000261363446 570167833 /nfs/dbraw/zinc/16/78/33/570167833.db2.gz SCEFIVTXAOQMHP-JOCHJYFZSA-O 1 2 451.528 3.478 40 0 JGABLO CCC(=O)Oc1ccc(OC)cc1[C@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261364670 570168524 /nfs/dbraw/zinc/16/85/24/570168524.db2.gz MVVXYQXCOHRFJQ-QHCPKHFHSA-O 1 2 481.554 3.486 40 0 JGABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000261365534 570169053 /nfs/dbraw/zinc/16/90/53/570169053.db2.gz SYZQIVCENGHRGP-NRFANRHFSA-O 1 2 451.528 3.339 40 0 JGABLO O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408562550 570201862 /nfs/dbraw/zinc/20/18/62/570201862.db2.gz APDOSXNIWHYRNN-UHFFFAOYSA-N 1 2 495.601 3.123 40 0 JGABLO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000408591564 570209233 /nfs/dbraw/zinc/20/92/33/570209233.db2.gz JPDZVFLURMNLEE-RMKNXTFCSA-N 1 2 497.661 3.344 40 0 JGABLO