smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CCNC(=S)N(CC[NH+]2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1OC ZINC000000874748 551554339 /nfs/dbraw/zinc/55/43/39/551554339.db2.gz NLEZDRUYOVQASB-UHFFFAOYSA-N 1 2 538.714 3.414 40 0 KGABLO COc1ccc(CCNC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1OC ZINC000000875525 551554591 /nfs/dbraw/zinc/55/45/91/551554591.db2.gz PKIPLKHYVMPAAV-UHFFFAOYSA-N 1 2 538.714 3.414 40 0 KGABLO COc1ccc(CCNC(=S)N(CC[NH+]2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC ZINC000000878511 551555131 /nfs/dbraw/zinc/55/51/31/551555131.db2.gz OGOFBTNHDYKOSY-UHFFFAOYSA-N 1 2 538.714 3.414 40 0 KGABLO COc1ccc(CCNC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1OC ZINC000000878884 551555188 /nfs/dbraw/zinc/55/51/88/551555188.db2.gz HTBPRBIGEVQEGI-UHFFFAOYSA-N 1 2 538.714 3.414 40 0 KGABLO COC(=O)c1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000000885183 551557082 /nfs/dbraw/zinc/55/70/82/551557082.db2.gz XHLAOCIYJNAYGH-UHFFFAOYSA-N 1 2 508.644 3.463 40 0 KGABLO COC(=O)c1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000000885186 551557102 /nfs/dbraw/zinc/55/71/02/551557102.db2.gz GHOVMVFAQHANIV-UHFFFAOYSA-N 1 2 508.644 3.463 40 0 KGABLO COC(=O)c1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000000885187 551557100 /nfs/dbraw/zinc/55/71/00/551557100.db2.gz OBBJULCVTDZWCD-UHFFFAOYSA-N 1 2 508.644 3.463 40 0 KGABLO COC(=O)c1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000000885189 551557089 /nfs/dbraw/zinc/55/70/89/551557089.db2.gz GOAYWRXUOMSSSA-UHFFFAOYSA-N 1 2 508.644 3.463 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3C(=O)OC)cc2c1 ZINC000000885196 551557072 /nfs/dbraw/zinc/55/70/72/551557072.db2.gz XMYRGQCWKCJZMV-UHFFFAOYSA-N 1 2 524.643 3.245 40 0 KGABLO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C(=O)NC3CCCCC3)c3cccs3)n2)o1 ZINC000000888483 551562062 /nfs/dbraw/zinc/56/20/62/551562062.db2.gz QOPOBJFUIBWIFL-VWLOTQADSA-N 1 2 555.705 3.044 40 0 KGABLO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C(=O)NC3CCCCC3)c3cccs3)n2)o1 ZINC000000888485 551562090 /nfs/dbraw/zinc/56/20/90/551562090.db2.gz QOPOBJFUIBWIFL-RUZDIDTESA-N 1 2 555.705 3.044 40 0 KGABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)Nc1cccc(Cl)c1)OCCO3 ZINC000000891209 551562923 /nfs/dbraw/zinc/56/29/23/551562923.db2.gz BXXULIJKJYVKDJ-UHFFFAOYSA-N 1 2 515.035 3.484 40 0 KGABLO Cc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1 ZINC000000891215 551562893 /nfs/dbraw/zinc/56/28/93/551562893.db2.gz MDPLOJSBNJVLQU-UHFFFAOYSA-N 1 2 508.644 3.447 40 0 KGABLO CCc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000000891231 551562932 /nfs/dbraw/zinc/56/29/32/551562932.db2.gz BANMPWJNSDLZMY-UHFFFAOYSA-N 1 2 508.644 3.393 40 0 KGABLO COc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC ZINC000000895435 551563598 /nfs/dbraw/zinc/56/35/98/551563598.db2.gz XZNMKJPMIHJUSU-UHFFFAOYSA-N 1 2 500.596 3.216 40 0 KGABLO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 ZINC000000895438 551563629 /nfs/dbraw/zinc/56/36/29/551563629.db2.gz XUGZCCJDFFGFHA-UHFFFAOYSA-N 1 2 512.632 3.085 40 0 KGABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 ZINC000000895441 551563747 /nfs/dbraw/zinc/56/37/47/551563747.db2.gz OIRSEAVYCOSCDP-UHFFFAOYSA-N 1 2 526.659 3.475 40 0 KGABLO COc1ccc(CCNC(=S)N(CC[NH+]2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC ZINC000000931903 551584661 /nfs/dbraw/zinc/58/46/61/551584661.db2.gz UWMCXJFDEGLUHL-UHFFFAOYSA-N 1 2 538.714 3.414 40 0 KGABLO COc1ccc(Cn2nnnc2C[N@@H+](Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCC2)cc1 ZINC000001325125 551642851 /nfs/dbraw/zinc/64/28/51/551642851.db2.gz CPFPPLVWZXIMNA-UHFFFAOYSA-N 1 2 502.575 3.288 40 0 KGABLO COc1ccc(Cn2nnnc2C[N@H+](Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCC2)cc1 ZINC000001325125 551642850 /nfs/dbraw/zinc/64/28/50/551642850.db2.gz CPFPPLVWZXIMNA-UHFFFAOYSA-N 1 2 502.575 3.288 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001326094 551643138 /nfs/dbraw/zinc/64/31/38/551643138.db2.gz CPONVGUUBHWXSA-QFIPXVFZSA-N 1 2 518.574 3.002 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001326094 551643136 /nfs/dbraw/zinc/64/31/36/551643136.db2.gz CPONVGUUBHWXSA-QFIPXVFZSA-N 1 2 518.574 3.002 40 0 KGABLO COc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)Cn2c(C)[nH+]c3ccccc32)cc1 ZINC000001328800 551644405 /nfs/dbraw/zinc/64/44/05/551644405.db2.gz PLJGKLVFIPFSLR-UHFFFAOYSA-N 1 2 500.555 3.427 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000001336755 551646140 /nfs/dbraw/zinc/64/61/40/551646140.db2.gz WEZWNZYCUSJQGA-VWLOTQADSA-N 1 2 536.564 3.345 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000001336755 551646138 /nfs/dbraw/zinc/64/61/38/551646138.db2.gz WEZWNZYCUSJQGA-VWLOTQADSA-N 1 2 536.564 3.345 40 0 KGABLO CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2Cl)cc1 ZINC000001346520 551647039 /nfs/dbraw/zinc/64/70/39/551647039.db2.gz OEDOGXSOGIHOKJ-UHFFFAOYSA-N 1 2 503.009 3.450 40 0 KGABLO CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)cc1 ZINC000001346693 551647286 /nfs/dbraw/zinc/64/72/86/551647286.db2.gz OJNNSOYUZWEUBX-UHFFFAOYSA-N 1 2 503.009 3.450 40 0 KGABLO COc1ccc2cc(C[N@@H+](CCc3ccc(OC)c(OC)c3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 ZINC000001373183 551651480 /nfs/dbraw/zinc/65/14/80/551651480.db2.gz CQWGLIGBXMCHIW-UHFFFAOYSA-N 1 2 530.585 3.427 40 0 KGABLO COc1ccc2cc(C[N@H+](CCc3ccc(OC)c(OC)c3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 ZINC000001373183 551651478 /nfs/dbraw/zinc/65/14/78/551651478.db2.gz CQWGLIGBXMCHIW-UHFFFAOYSA-N 1 2 530.585 3.427 40 0 KGABLO COc1cc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1OC ZINC000001373709 551652438 /nfs/dbraw/zinc/65/24/38/551652438.db2.gz CTKYPGVBVHBOBC-UHFFFAOYSA-N 1 2 500.559 3.418 40 0 KGABLO COc1cc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1OC ZINC000001373709 551652433 /nfs/dbraw/zinc/65/24/33/551652433.db2.gz CTKYPGVBVHBOBC-UHFFFAOYSA-N 1 2 500.559 3.418 40 0 KGABLO COc1ccc(CC[N@@H+](Cc2nnnn2Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1OC ZINC000001373978 551652825 /nfs/dbraw/zinc/65/28/25/551652825.db2.gz DCQARSDRDIZYBZ-UHFFFAOYSA-N 1 2 558.595 3.189 40 0 KGABLO COc1ccc(CC[N@H+](Cc2nnnn2Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1OC ZINC000001373978 551652822 /nfs/dbraw/zinc/65/28/22/551652822.db2.gz DCQARSDRDIZYBZ-UHFFFAOYSA-N 1 2 558.595 3.189 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374231 551653530 /nfs/dbraw/zinc/65/35/30/551653530.db2.gz HBGBNBGLZZHXCK-QFIPXVFZSA-N 1 2 518.574 3.268 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374231 551653529 /nfs/dbraw/zinc/65/35/29/551653529.db2.gz HBGBNBGLZZHXCK-QFIPXVFZSA-N 1 2 518.574 3.268 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374697 551654613 /nfs/dbraw/zinc/65/46/13/551654613.db2.gz XOGXGBWVXCPHQI-QHCPKHFHSA-N 1 2 508.554 3.379 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374697 551654611 /nfs/dbraw/zinc/65/46/11/551654611.db2.gz XOGXGBWVXCPHQI-QHCPKHFHSA-N 1 2 508.554 3.379 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001374814 551654910 /nfs/dbraw/zinc/65/49/10/551654910.db2.gz KSHBCFGGFFWSAY-QFIPXVFZSA-N 1 2 536.564 3.142 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001374814 551654909 /nfs/dbraw/zinc/65/49/09/551654909.db2.gz KSHBCFGGFFWSAY-QFIPXVFZSA-N 1 2 536.564 3.142 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001374900 551655566 /nfs/dbraw/zinc/65/55/66/551655566.db2.gz NGTNRPPYKSLLQG-QHCPKHFHSA-N 1 2 532.601 3.311 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001374900 551655565 /nfs/dbraw/zinc/65/55/65/551655565.db2.gz NGTNRPPYKSLLQG-QHCPKHFHSA-N 1 2 532.601 3.311 40 0 KGABLO Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C ZINC000001381884 551658828 /nfs/dbraw/zinc/65/88/28/551658828.db2.gz LMCXLNQMUZLULI-NDEPHWFRSA-N 1 2 553.623 3.409 40 0 KGABLO Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C ZINC000001381887 551658887 /nfs/dbraw/zinc/65/88/87/551658887.db2.gz LMCXLNQMUZLULI-MUUNZHRXSA-N 1 2 553.623 3.409 40 0 KGABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc12 ZINC000001382053 551659204 /nfs/dbraw/zinc/65/92/04/551659204.db2.gz FRLDDPRAMDOQHR-NDEPHWFRSA-N 1 2 553.623 3.409 40 0 KGABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc12 ZINC000001382057 551659530 /nfs/dbraw/zinc/65/95/30/551659530.db2.gz FRLDDPRAMDOQHR-MUUNZHRXSA-N 1 2 553.623 3.409 40 0 KGABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000001382374 551659976 /nfs/dbraw/zinc/65/99/76/551659976.db2.gz XRLWBSUCYYZGMU-NDEPHWFRSA-N 1 2 553.623 3.354 40 0 KGABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000001382377 551659971 /nfs/dbraw/zinc/65/99/71/551659971.db2.gz XRLWBSUCYYZGMU-MUUNZHRXSA-N 1 2 553.623 3.354 40 0 KGABLO Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccco3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1 ZINC000001382523 551660041 /nfs/dbraw/zinc/66/00/41/551660041.db2.gz TWZZPMKAURLAOZ-NDEPHWFRSA-N 1 2 553.623 3.409 40 0 KGABLO Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccco3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1 ZINC000001382526 551660090 /nfs/dbraw/zinc/66/00/90/551660090.db2.gz TWZZPMKAURLAOZ-MUUNZHRXSA-N 1 2 553.623 3.409 40 0 KGABLO CCOc1ccc(C[C@@]2(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000002139451 551774616 /nfs/dbraw/zinc/77/46/16/551774616.db2.gz WUCQSDAIZQCWAB-MEYXWREJSA-N 1 2 570.646 3.187 40 0 KGABLO CCOc1ccc(C[C@@]2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000002139451 551774614 /nfs/dbraw/zinc/77/46/14/551774614.db2.gz WUCQSDAIZQCWAB-MEYXWREJSA-N 1 2 570.646 3.187 40 0 KGABLO CCOc1ccc(C[C@]2(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000002139452 551774584 /nfs/dbraw/zinc/77/45/84/551774584.db2.gz WUCQSDAIZQCWAB-MODXFSQWSA-N 1 2 570.646 3.187 40 0 KGABLO CCOc1ccc(C[C@]2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000002139452 551774583 /nfs/dbraw/zinc/77/45/83/551774583.db2.gz WUCQSDAIZQCWAB-MODXFSQWSA-N 1 2 570.646 3.187 40 0 KGABLO C[C@@H]1COC[C@H](C)N1CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC[N@@H+]3[C@H](C)COC[C@@H]3C)cc2)cc1 ZINC000004963310 552490490 /nfs/dbraw/zinc/49/04/90/552490490.db2.gz MNXBLGLMRCOZIW-WAPCQROESA-N 1 2 586.755 3.395 40 0 KGABLO C[C@@H]1COC[C@H](C)N1CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC[N@H+]3[C@H](C)COC[C@@H]3C)cc2)cc1 ZINC000004963310 552490487 /nfs/dbraw/zinc/49/04/87/552490487.db2.gz MNXBLGLMRCOZIW-WAPCQROESA-N 1 2 586.755 3.395 40 0 KGABLO O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cc[nH+]c2)cc1 ZINC000005396040 291796074 /nfs/dbraw/zinc/79/60/74/291796074.db2.gz MLWZKMWGNKFKFK-UWHLTILDSA-N 1 2 542.478 3.199 40 0 biogenic,in-vitro KGABLO C[N@@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccc(C(F)(F)F)cc2)nn1)Cc1ccccc1 ZINC000005399455 552501054 /nfs/dbraw/zinc/50/10/54/552501054.db2.gz QWZMFUPAYMOFKS-MYDTUXCISA-N 1 2 501.509 3.066 40 0 biogenic,in-vitro KGABLO C[N@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccc(C(F)(F)F)cc2)nn1)Cc1ccccc1 ZINC000005399455 552501052 /nfs/dbraw/zinc/50/10/52/552501052.db2.gz QWZMFUPAYMOFKS-MYDTUXCISA-N 1 2 501.509 3.066 40 0 biogenic,in-vitro KGABLO C[N@@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1 ZINC000005399735 552501137 /nfs/dbraw/zinc/50/11/37/552501137.db2.gz SRRSJCPYONBBHO-MYDTUXCISA-N 1 2 516.524 3.458 40 0 biogenic,in-vitro KGABLO C[N@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc(C(F)(F)F)c2)nn1)Cc1ccccc1 ZINC000005399735 552501135 /nfs/dbraw/zinc/50/11/35/552501135.db2.gz SRRSJCPYONBBHO-MYDTUXCISA-N 1 2 516.524 3.458 40 0 biogenic,in-vitro KGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006148924 552549424 /nfs/dbraw/zinc/54/94/24/552549424.db2.gz TTWWWVIOMZNZGS-VWLOTQADSA-N 1 2 504.591 3.410 40 0 KGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)[NH+]2CCC(C)CC2)cc1 ZINC000006148942 552549441 /nfs/dbraw/zinc/54/94/41/552549441.db2.gz NFTXUSOVKQIMIK-VWLOTQADSA-N 1 2 502.575 3.164 40 0 KGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006148963 552549639 /nfs/dbraw/zinc/54/96/39/552549639.db2.gz TTWWWVIOMZNZGS-RUZDIDTESA-N 1 2 504.591 3.410 40 0 KGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)[NH+]2CCC(C)CC2)cc1 ZINC000006148979 552549628 /nfs/dbraw/zinc/54/96/28/552549628.db2.gz NFTXUSOVKQIMIK-RUZDIDTESA-N 1 2 502.575 3.164 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccc(OC)c(OC)c3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000006196641 552568744 /nfs/dbraw/zinc/56/87/44/552568744.db2.gz FEYYRSUMGOECTH-DEOSSOPVSA-N 1 2 548.644 3.354 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccc(OC)c(OC)c3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000006196641 552568743 /nfs/dbraw/zinc/56/87/43/552568743.db2.gz FEYYRSUMGOECTH-DEOSSOPVSA-N 1 2 548.644 3.354 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccc(OC)c(OC)c3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000006196642 193869794 /nfs/dbraw/zinc/86/97/94/193869794.db2.gz FEYYRSUMGOECTH-XMMPIXPASA-N 1 2 548.644 3.354 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccc(OC)c(OC)c3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000006196642 193869791 /nfs/dbraw/zinc/86/97/91/193869791.db2.gz FEYYRSUMGOECTH-XMMPIXPASA-N 1 2 548.644 3.354 40 0 KGABLO COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000006239076 552572380 /nfs/dbraw/zinc/57/23/80/552572380.db2.gz UMRCQQZEBJNPJA-AREMUKBSSA-N 1 2 518.618 3.222 40 0 KGABLO COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000006239159 552572385 /nfs/dbraw/zinc/57/23/85/552572385.db2.gz UMRCQQZEBJNPJA-SANMLTNESA-N 1 2 518.618 3.222 40 0 KGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000006283147 552578313 /nfs/dbraw/zinc/57/83/13/552578313.db2.gz DCIFGUHOQAPHFF-NSYGIPOTSA-N 1 2 504.591 3.410 40 0 KGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000006283147 552578312 /nfs/dbraw/zinc/57/83/12/552578312.db2.gz DCIFGUHOQAPHFF-NSYGIPOTSA-N 1 2 504.591 3.410 40 0 KGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006283257 552578363 /nfs/dbraw/zinc/57/83/63/552578363.db2.gz DCIFGUHOQAPHFF-GKVSMKOHSA-N 1 2 504.591 3.410 40 0 KGABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006283257 552578360 /nfs/dbraw/zinc/57/83/60/552578360.db2.gz DCIFGUHOQAPHFF-GKVSMKOHSA-N 1 2 504.591 3.410 40 0 KGABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCC(Cc2ccccc2)CC1)OCO3 ZINC000006446390 552589126 /nfs/dbraw/zinc/58/91/26/552589126.db2.gz MTZPTCWMPALSRV-CUNXSJBXSA-N 1 2 528.613 3.466 40 0 KGABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCC(Cc2ccccc2)CC1)OCO3 ZINC000006446391 552589100 /nfs/dbraw/zinc/58/91/00/552589100.db2.gz MTZPTCWMPALSRV-AMGIVPHBSA-N 1 2 528.613 3.466 40 0 KGABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCC(Cc2ccccc2)CC1)OCO3 ZINC000006446397 552589106 /nfs/dbraw/zinc/58/91/06/552589106.db2.gz MTZPTCWMPALSRV-WXVAWEFUSA-N 1 2 528.613 3.466 40 0 KGABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCC(Cc2ccccc2)CC1)OCO3 ZINC000006446398 552589134 /nfs/dbraw/zinc/58/91/34/552589134.db2.gz MTZPTCWMPALSRV-AJTFRIOCSA-N 1 2 528.613 3.466 40 0 KGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(N(C(=O)Cn3nnc4ccccc43)[C@H](C(=O)NC3CCCCC3)c3ccco3)cc2)CC1 ZINC000006878828 552976153 /nfs/dbraw/zinc/97/61/53/552976153.db2.gz BEFIWWQVWYVHRC-PMERELPUSA-N 1 2 619.748 3.184 40 0 KGABLO C[NH+]1CCN(S(=O)(=O)c2ccc(N(C(=O)Cn3nnc4ccccc43)[C@@H](C(=O)NC3CCCCC3)c3ccco3)cc2)CC1 ZINC000006878829 552976126 /nfs/dbraw/zinc/97/61/26/552976126.db2.gz BEFIWWQVWYVHRC-SSEXGKCCSA-N 1 2 619.748 3.184 40 0 KGABLO COc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1 ZINC000007060445 552982900 /nfs/dbraw/zinc/98/29/00/552982900.db2.gz KIWRDHBUVRBHAZ-MHZLTWQESA-N 1 2 581.743 3.151 40 0 KGABLO COc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1 ZINC000007060467 552983063 /nfs/dbraw/zinc/98/30/63/552983063.db2.gz KIWRDHBUVRBHAZ-HHHXNRCGSA-N 1 2 581.743 3.151 40 0 KGABLO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012497883 553382047 /nfs/dbraw/zinc/38/20/47/553382047.db2.gz NKNSJRNLYOTINT-GIRPNKPCSA-N 1 2 504.564 3.124 40 0 KGABLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012497886 553381990 /nfs/dbraw/zinc/38/19/90/553381990.db2.gz NKNSJRNLYOTINT-NBCVKUGOSA-N 1 2 504.564 3.124 40 0 KGABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000012530274 291785738 /nfs/dbraw/zinc/78/57/38/291785738.db2.gz OOSQMGDXFUTCBS-FQEVSTJZSA-N 1 2 509.506 3.247 40 0 biogenic,in-vitro KGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712903 553417937 /nfs/dbraw/zinc/41/79/37/553417937.db2.gz DCIFGUHOQAPHFF-CRICUBBOSA-N 1 2 504.591 3.410 40 0 KGABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712903 553417936 /nfs/dbraw/zinc/41/79/36/553417936.db2.gz DCIFGUHOQAPHFF-CRICUBBOSA-N 1 2 504.591 3.410 40 0 KGABLO CC1(C)[C@@H]2C[C@H]1C(COC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)=CC2 ZINC000013147669 553455435 /nfs/dbraw/zinc/45/54/35/553455435.db2.gz HZFSWAOXKKNJDB-VCOUNFBDSA-N 1 2 502.599 3.382 40 0 KGABLO CC1(C)[C@@H]2C[C@H]1C(COC[C@H](O)C[NH+]1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)=CC2 ZINC000013147670 553455444 /nfs/dbraw/zinc/45/54/44/553455444.db2.gz HZFSWAOXKKNJDB-DWLFOUALSA-N 1 2 502.599 3.382 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCN3CCOCC3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 ZINC000013494618 553460341 /nfs/dbraw/zinc/46/03/41/553460341.db2.gz ISRKMSYNYDJYQF-DEOSSOPVSA-N 1 2 511.671 3.344 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCN3CCOCC3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 ZINC000013494618 553460339 /nfs/dbraw/zinc/46/03/39/553460339.db2.gz ISRKMSYNYDJYQF-DEOSSOPVSA-N 1 2 511.671 3.344 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCN3CCOCC3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 ZINC000013494620 553460262 /nfs/dbraw/zinc/46/02/62/553460262.db2.gz ISRKMSYNYDJYQF-XMMPIXPASA-N 1 2 511.671 3.344 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCN3CCOCC3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 ZINC000013494620 553460260 /nfs/dbraw/zinc/46/02/60/553460260.db2.gz ISRKMSYNYDJYQF-XMMPIXPASA-N 1 2 511.671 3.344 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013495098 553461257 /nfs/dbraw/zinc/46/12/57/553461257.db2.gz DBPRZLDOCSALEU-NRFANRHFSA-N 1 2 522.537 3.099 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013495098 553461255 /nfs/dbraw/zinc/46/12/55/553461255.db2.gz DBPRZLDOCSALEU-NRFANRHFSA-N 1 2 522.537 3.099 40 0 KGABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495553 553462584 /nfs/dbraw/zinc/46/25/84/553462584.db2.gz YAXVOHRPCQFPCF-JTHBVZDNSA-N 1 2 502.575 3.424 40 0 KGABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495553 553462582 /nfs/dbraw/zinc/46/25/82/553462582.db2.gz YAXVOHRPCQFPCF-JTHBVZDNSA-N 1 2 502.575 3.424 40 0 KGABLO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495555 553462494 /nfs/dbraw/zinc/46/24/94/553462494.db2.gz YAXVOHRPCQFPCF-GMAHTHKFSA-N 1 2 502.575 3.424 40 0 KGABLO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000013495555 553462492 /nfs/dbraw/zinc/46/24/92/553462492.db2.gz YAXVOHRPCQFPCF-GMAHTHKFSA-N 1 2 502.575 3.424 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1 ZINC000013496029 553463833 /nfs/dbraw/zinc/46/38/33/553463833.db2.gz AXMGIHDQQGMGQK-VWLOTQADSA-N 1 2 506.607 3.306 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1 ZINC000013496029 553463830 /nfs/dbraw/zinc/46/38/30/553463830.db2.gz AXMGIHDQQGMGQK-VWLOTQADSA-N 1 2 506.607 3.306 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1 ZINC000013496030 553463799 /nfs/dbraw/zinc/46/37/99/553463799.db2.gz AXMGIHDQQGMGQK-RUZDIDTESA-N 1 2 506.607 3.306 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1 ZINC000013496030 553463797 /nfs/dbraw/zinc/46/37/97/553463797.db2.gz AXMGIHDQQGMGQK-RUZDIDTESA-N 1 2 506.607 3.306 40 0 KGABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498813 553465058 /nfs/dbraw/zinc/46/50/58/553465058.db2.gz ZKUGZHMQIMBRKT-VWLOTQADSA-N 1 2 522.581 3.471 40 0 KGABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013498813 553465057 /nfs/dbraw/zinc/46/50/57/553465057.db2.gz ZKUGZHMQIMBRKT-VWLOTQADSA-N 1 2 522.581 3.471 40 0 KGABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013499415 553465542 /nfs/dbraw/zinc/46/55/42/553465542.db2.gz QDLRJFXSCVMNJH-HSZRJFAPSA-N 1 2 504.591 3.476 40 0 KGABLO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013499415 553465539 /nfs/dbraw/zinc/46/55/39/553465539.db2.gz QDLRJFXSCVMNJH-HSZRJFAPSA-N 1 2 504.591 3.476 40 0 KGABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013499416 553465484 /nfs/dbraw/zinc/46/54/84/553465484.db2.gz QDLRJFXSCVMNJH-QHCPKHFHSA-N 1 2 504.591 3.476 40 0 KGABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013499416 553465482 /nfs/dbraw/zinc/46/54/82/553465482.db2.gz QDLRJFXSCVMNJH-QHCPKHFHSA-N 1 2 504.591 3.476 40 0 KGABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013500091 553465730 /nfs/dbraw/zinc/46/57/30/553465730.db2.gz OVRNLADIDDDIRU-IZZNHLLZSA-N 1 2 537.709 3.376 40 0 KGABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013500091 553465729 /nfs/dbraw/zinc/46/57/29/553465729.db2.gz OVRNLADIDDDIRU-IZZNHLLZSA-N 1 2 537.709 3.376 40 0 KGABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013500092 553465742 /nfs/dbraw/zinc/46/57/42/553465742.db2.gz OVRNLADIDDDIRU-UIOOFZCWSA-N 1 2 537.709 3.376 40 0 KGABLO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013500092 553465741 /nfs/dbraw/zinc/46/57/41/553465741.db2.gz OVRNLADIDDDIRU-UIOOFZCWSA-N 1 2 537.709 3.376 40 0 KGABLO COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013564618 553472267 /nfs/dbraw/zinc/47/22/67/553472267.db2.gz MXDQCKPRIBYNTP-UHFFFAOYSA-N 1 2 518.545 3.431 40 0 KGABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000013570710 553473686 /nfs/dbraw/zinc/47/36/86/553473686.db2.gz TWBOIEJZLRDSDV-UHFFFAOYSA-N 1 2 524.643 3.229 40 0 KGABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000013570775 553473910 /nfs/dbraw/zinc/47/39/10/553473910.db2.gz XRCDTEBQJOQCMO-UHFFFAOYSA-N 1 2 510.616 3.187 40 0 KGABLO Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000013585560 553476661 /nfs/dbraw/zinc/47/66/61/553476661.db2.gz FISNURVOINAZHC-UHFFFAOYSA-N 1 2 523.655 3.218 40 0 KGABLO CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000013678061 553483292 /nfs/dbraw/zinc/48/32/92/553483292.db2.gz ROXVTSOYFWOANM-UHFFFAOYSA-N 1 2 525.602 3.479 40 0 KGABLO CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)OCC)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000014162779 553505755 /nfs/dbraw/zinc/50/57/55/553505755.db2.gz WIRZPYIJFADDLQ-UHFFFAOYSA-N 1 2 514.648 3.196 40 0 KGABLO CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)OCC)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000014162779 553505754 /nfs/dbraw/zinc/50/57/54/553505754.db2.gz WIRZPYIJFADDLQ-UHFFFAOYSA-N 1 2 514.648 3.196 40 0 KGABLO CCOC(=O)C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000014943640 553521747 /nfs/dbraw/zinc/52/17/47/553521747.db2.gz SIBKPIJLMKFZBB-OAQYLSRUSA-N 1 2 518.536 3.394 40 0 KGABLO CCOC(=O)C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000014943642 553521701 /nfs/dbraw/zinc/52/17/01/553521701.db2.gz SIBKPIJLMKFZBB-NRFANRHFSA-N 1 2 518.536 3.394 40 0 KGABLO CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccccc1OCC(=O)N[NH+]=Cc1ccc(N(CC)CC)cc1 ZINC000015228799 553529511 /nfs/dbraw/zinc/52/95/11/553529511.db2.gz DNOWYVCSRMBQGH-RUZDIDTESA-N 1 2 523.659 3.418 40 0 KGABLO CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccccc1OCC(=O)N[NH+]=Cc1ccc(N(CC)CC)cc1 ZINC000015228803 553529677 /nfs/dbraw/zinc/52/96/77/553529677.db2.gz DNOWYVCSRMBQGH-VWLOTQADSA-N 1 2 523.659 3.418 40 0 KGABLO O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 ZINC000015672351 553534014 /nfs/dbraw/zinc/53/40/14/553534014.db2.gz PVWJNMKLBSBTSO-JTHBVZDNSA-N 1 2 505.640 3.156 40 0 biogenic,in-vitro KGABLO O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1 ZINC000015672352 553534072 /nfs/dbraw/zinc/53/40/72/553534072.db2.gz XJVNXIJYNWOVHD-PZJWPPBQSA-N 1 2 511.669 3.217 40 0 biogenic,in-vitro KGABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccccc3)c2CN1S(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000015676397 553534114 /nfs/dbraw/zinc/53/41/14/553534114.db2.gz OCQSGTDHSJQTHD-DEOSSOPVSA-N 1 2 504.612 3.439 40 0 biogenic,in-vitro KGABLO Cc1c(NC(=O)N2CCN(c3ccccn3)CC2)cccc1NC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016250082 553557821 /nfs/dbraw/zinc/55/78/21/553557821.db2.gz MCMYBPJITSVZSS-UHFFFAOYSA-N 1 2 500.607 3.493 40 0 KGABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000019817985 553619036 /nfs/dbraw/zinc/61/90/36/553619036.db2.gz ALYUFAWNJOSZCR-NHCUHLMSSA-N 1 2 504.509 3.242 40 0 KGABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000019817987 553619187 /nfs/dbraw/zinc/61/91/87/553619187.db2.gz ALYUFAWNJOSZCR-LEWJYISDSA-N 1 2 504.509 3.242 40 0 KGABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000019817989 553619156 /nfs/dbraw/zinc/61/91/56/553619156.db2.gz ALYUFAWNJOSZCR-RTWAWAEBSA-N 1 2 504.509 3.242 40 0 KGABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000019817991 553619107 /nfs/dbraw/zinc/61/91/07/553619107.db2.gz ALYUFAWNJOSZCR-SFTDATJTSA-N 1 2 504.509 3.242 40 0 KGABLO COc1ccc(CCNC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1OC ZINC000019822722 553620274 /nfs/dbraw/zinc/62/02/74/553620274.db2.gz IXPIIZBVRXHHOZ-UHFFFAOYSA-N 1 2 524.687 3.105 40 0 KGABLO COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2ccccc2OC)cc1 ZINC000019932509 553635495 /nfs/dbraw/zinc/63/54/95/553635495.db2.gz KNUQEKJLILLKGP-UHFFFAOYSA-N 1 2 506.584 3.401 40 0 KGABLO O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019935512 553636367 /nfs/dbraw/zinc/63/63/67/553636367.db2.gz OKKVWNNKPCTKTM-RMKNXTFCSA-N 1 2 504.052 3.361 40 0 KGABLO O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)Nc1cccc(Cl)c1)OCO3 ZINC000019940463 553639183 /nfs/dbraw/zinc/63/91/83/553639183.db2.gz YFUUHRXQPYUPCA-UHFFFAOYSA-N 1 2 501.008 3.441 40 0 KGABLO C[C@@H](NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1 ZINC000019940530 553639405 /nfs/dbraw/zinc/63/94/05/553639405.db2.gz JPPNUQPTOIOTNY-LJQANCHMSA-N 1 2 508.644 3.069 40 0 KGABLO C[C@H](NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1 ZINC000019940531 553639438 /nfs/dbraw/zinc/63/94/38/553639438.db2.gz JPPNUQPTOIOTNY-IBGZPJMESA-N 1 2 508.644 3.069 40 0 KGABLO COc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000019941008 553642189 /nfs/dbraw/zinc/64/21/89/553642189.db2.gz KRCDSPHMTDJZAP-UHFFFAOYSA-N 1 2 512.632 3.085 40 0 KGABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000019972958 553650270 /nfs/dbraw/zinc/65/02/70/553650270.db2.gz YDTGTUPVWBZSIZ-AREMUKBSSA-N 1 2 529.645 3.468 40 0 KGABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000019972959 553650313 /nfs/dbraw/zinc/65/03/13/553650313.db2.gz YDTGTUPVWBZSIZ-SANMLTNESA-N 1 2 529.645 3.468 40 0 KGABLO Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c12 ZINC000019973077 553650814 /nfs/dbraw/zinc/65/08/14/553650814.db2.gz RQVZAHCZECQDBR-RUZDIDTESA-N 1 2 515.618 3.214 40 0 KGABLO Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c12 ZINC000019973078 553650818 /nfs/dbraw/zinc/65/08/18/553650818.db2.gz RQVZAHCZECQDBR-VWLOTQADSA-N 1 2 515.618 3.214 40 0 KGABLO COc1ccc(OC)c(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccccc2)c1 ZINC000020037026 553667996 /nfs/dbraw/zinc/66/79/96/553667996.db2.gz LDQOMQWBPRSONK-UHFFFAOYSA-N 1 2 506.584 3.401 40 0 KGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 ZINC000020037347 553667880 /nfs/dbraw/zinc/66/78/80/553667880.db2.gz JSGGMZNLUHUZCW-UHFFFAOYSA-N 1 2 517.449 3.493 40 0 KGABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C[C@@H]1CCCO1)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020080608 553679163 /nfs/dbraw/zinc/67/91/63/553679163.db2.gz XXCNFUPWQWRXFG-NBGIEHNGSA-N 1 2 504.591 3.322 40 0 KGABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C[C@@H]1CCCO1)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020080608 553679161 /nfs/dbraw/zinc/67/91/61/553679161.db2.gz XXCNFUPWQWRXFG-NBGIEHNGSA-N 1 2 504.591 3.322 40 0 KGABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C[C@@H]1CCCO1)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020080612 553679063 /nfs/dbraw/zinc/67/90/63/553679063.db2.gz XXCNFUPWQWRXFG-CPJSRVTESA-N 1 2 504.591 3.322 40 0 KGABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C[C@@H]1CCCO1)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020080612 553679060 /nfs/dbraw/zinc/67/90/60/553679060.db2.gz XXCNFUPWQWRXFG-CPJSRVTESA-N 1 2 504.591 3.322 40 0 KGABLO CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020081448 553680631 /nfs/dbraw/zinc/68/06/31/553680631.db2.gz YUMDRLIVYQYWSX-UHFFFAOYSA-N 1 2 513.685 3.404 40 0 KGABLO COc1ccc(CC[N@@H+](Cc2nnnn2C[C@@H]2CCCO2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC ZINC000020081537 553680625 /nfs/dbraw/zinc/68/06/25/553680625.db2.gz DBYWAPWYIJLTNH-QHCPKHFHSA-N 1 2 518.618 3.264 40 0 KGABLO COc1ccc(CC[N@H+](Cc2nnnn2C[C@@H]2CCCO2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC ZINC000020081537 553680623 /nfs/dbraw/zinc/68/06/23/553680623.db2.gz DBYWAPWYIJLTNH-QHCPKHFHSA-N 1 2 518.618 3.264 40 0 KGABLO COc1ccc(CC[N@@H+](Cc2nnnn2C[C@H]2CCCO2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC ZINC000020081540 553680569 /nfs/dbraw/zinc/68/05/69/553680569.db2.gz DBYWAPWYIJLTNH-HSZRJFAPSA-N 1 2 518.618 3.264 40 0 KGABLO COc1ccc(CC[N@H+](Cc2nnnn2C[C@H]2CCCO2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC ZINC000020081540 553680566 /nfs/dbraw/zinc/68/05/66/553680566.db2.gz DBYWAPWYIJLTNH-HSZRJFAPSA-N 1 2 518.618 3.264 40 0 KGABLO COc1ccc(CC[N@@H+](Cc2nnnn2C[C@@H]2CCCO2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC ZINC000020081598 553680654 /nfs/dbraw/zinc/68/06/54/553680654.db2.gz JQBFOJZMIBFPRS-QHCPKHFHSA-N 1 2 518.618 3.264 40 0 KGABLO COc1ccc(CC[N@H+](Cc2nnnn2C[C@@H]2CCCO2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC ZINC000020081598 553680652 /nfs/dbraw/zinc/68/06/52/553680652.db2.gz JQBFOJZMIBFPRS-QHCPKHFHSA-N 1 2 518.618 3.264 40 0 KGABLO COc1ccc(CC[N@@H+](Cc2nnnn2C[C@H]2CCCO2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC ZINC000020081602 553680618 /nfs/dbraw/zinc/68/06/18/553680618.db2.gz JQBFOJZMIBFPRS-HSZRJFAPSA-N 1 2 518.618 3.264 40 0 KGABLO COc1ccc(CC[N@H+](Cc2nnnn2C[C@H]2CCCO2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC ZINC000020081602 553680617 /nfs/dbraw/zinc/68/06/17/553680617.db2.gz JQBFOJZMIBFPRS-HSZRJFAPSA-N 1 2 518.618 3.264 40 0 KGABLO Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1 ZINC000020082591 553682160 /nfs/dbraw/zinc/68/21/60/553682160.db2.gz XGUVNBZURVFZIC-RUZDIDTESA-N 1 2 515.618 3.214 40 0 KGABLO Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1 ZINC000020082595 553682157 /nfs/dbraw/zinc/68/21/57/553682157.db2.gz XGUVNBZURVFZIC-VWLOTQADSA-N 1 2 515.618 3.214 40 0 KGABLO COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000020083208 553683694 /nfs/dbraw/zinc/68/36/94/553683694.db2.gz UTUKLZXXBJDCHM-VWLOTQADSA-N 1 2 522.053 3.338 40 0 KGABLO COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000020083212 553683678 /nfs/dbraw/zinc/68/36/78/553683678.db2.gz UTUKLZXXBJDCHM-RUZDIDTESA-N 1 2 522.053 3.338 40 0 KGABLO COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000020083235 553683720 /nfs/dbraw/zinc/68/37/20/553683720.db2.gz HASXLOBNRSNNBP-VWLOTQADSA-N 1 2 522.053 3.338 40 0 KGABLO COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000020083238 553683710 /nfs/dbraw/zinc/68/37/10/553683710.db2.gz HASXLOBNRSNNBP-RUZDIDTESA-N 1 2 522.053 3.338 40 0 KGABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CC[NH+](Cc2ccco2)CC1)OCO3 ZINC000020084311 553685847 /nfs/dbraw/zinc/68/58/47/553685847.db2.gz STVPKEFFSAIPDX-RUZDIDTESA-N 1 2 517.590 3.249 40 0 KGABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CC[NH+](Cc2ccco2)CC1)OCO3 ZINC000020084314 553685815 /nfs/dbraw/zinc/68/58/15/553685815.db2.gz STVPKEFFSAIPDX-VWLOTQADSA-N 1 2 517.590 3.249 40 0 KGABLO O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1cc[nH+]c1 ZINC000020106085 553690054 /nfs/dbraw/zinc/69/00/54/553690054.db2.gz UCQBESKHPCESIM-UHFFFAOYSA-N 1 2 504.568 3.155 40 0 KGABLO COCCn1nnnc1C[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000020109350 553692674 /nfs/dbraw/zinc/69/26/74/553692674.db2.gz PTCSWMPNAZFCQA-UHFFFAOYSA-N 1 2 506.607 3.040 40 0 KGABLO COCCn1nnnc1C[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000020109350 553692671 /nfs/dbraw/zinc/69/26/71/553692671.db2.gz PTCSWMPNAZFCQA-UHFFFAOYSA-N 1 2 506.607 3.040 40 0 KGABLO COCCn1nnnc1C[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000020109354 553692638 /nfs/dbraw/zinc/69/26/38/553692638.db2.gz ZVDMZQZPQNXPCZ-UHFFFAOYSA-N 1 2 506.607 3.040 40 0 KGABLO COCCn1nnnc1C[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000020109354 553692635 /nfs/dbraw/zinc/69/26/35/553692635.db2.gz ZVDMZQZPQNXPCZ-UHFFFAOYSA-N 1 2 506.607 3.040 40 0 KGABLO COCCn1nnnc1C[N@@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000020109355 553692603 /nfs/dbraw/zinc/69/26/03/553692603.db2.gz PQMSGBVAPUCDMA-UHFFFAOYSA-N 1 2 506.607 3.040 40 0 KGABLO COCCn1nnnc1C[N@H+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000020109355 553692599 /nfs/dbraw/zinc/69/25/99/553692599.db2.gz PQMSGBVAPUCDMA-UHFFFAOYSA-N 1 2 506.607 3.040 40 0 KGABLO CC[C@H](c1nnnn1Cc1ccccc1)N(CC[NH+]1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000020109410 553692940 /nfs/dbraw/zinc/69/29/40/553692940.db2.gz MMMHKXLVBNWJDN-AREMUKBSSA-N 1 2 515.662 3.465 40 0 KGABLO CC[C@@H](c1nnnn1Cc1ccccc1)N(CC[NH+]1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000020109411 553692949 /nfs/dbraw/zinc/69/29/49/553692949.db2.gz MMMHKXLVBNWJDN-SANMLTNESA-N 1 2 515.662 3.465 40 0 KGABLO COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2ccccc2)cc1OC ZINC000020110498 553693414 /nfs/dbraw/zinc/69/34/14/553693414.db2.gz UKWRBMYBIYPKGI-UHFFFAOYSA-N 1 2 506.584 3.401 40 0 KGABLO O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1-n1cc[nH+]c1 ZINC000020112166 553694281 /nfs/dbraw/zinc/69/42/81/553694281.db2.gz DAGVYKGZGMYCOW-UHFFFAOYSA-N 1 2 522.558 3.294 40 0 KGABLO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150726 553595256 /nfs/dbraw/zinc/59/52/56/553595256.db2.gz NKNSJRNLYOTINT-FAWUNYRSSA-N 1 2 504.564 3.124 40 0 KGABLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150727 553595274 /nfs/dbraw/zinc/59/52/74/553595274.db2.gz NKNSJRNLYOTINT-RNLGNXJRSA-N 1 2 504.564 3.124 40 0 KGABLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000020150729 553595151 /nfs/dbraw/zinc/59/51/51/553595151.db2.gz NKNSJRNLYOTINT-IILZIBOQSA-N 1 2 504.564 3.124 40 0 KGABLO Cc1c2c(cc(=O)n1CC[NH+]1CCOCC1)n(Cc1ccc(F)cc1)n(-c1nc3ccccc3s1)c2=O ZINC000020343610 553640066 /nfs/dbraw/zinc/64/00/66/553640066.db2.gz OVPBYCUPUMORFQ-UHFFFAOYSA-N 1 2 519.602 3.392 40 0 KGABLO O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000020450980 553650988 /nfs/dbraw/zinc/65/09/88/553650988.db2.gz OYCNIINGKCDDDZ-UHFFFAOYSA-N 1 2 522.558 3.294 40 0 KGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000020456110 553653291 /nfs/dbraw/zinc/65/32/91/553653291.db2.gz KAVOGVFELDGSKA-UHFFFAOYSA-N 1 2 515.639 3.309 40 0 KGABLO O=C(NCc1ccccc1-n1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 ZINC000020461955 553656112 /nfs/dbraw/zinc/65/61/12/553656112.db2.gz RXFIRANONXKKAH-UHFFFAOYSA-N 1 2 517.449 3.493 40 0 KGABLO COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2ccccc2OC)cc1 ZINC000020462058 553656127 /nfs/dbraw/zinc/65/61/27/553656127.db2.gz NLQQHPYQRFIXHJ-UHFFFAOYSA-N 1 2 506.584 3.401 40 0 KGABLO O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000020494449 553666991 /nfs/dbraw/zinc/66/69/91/553666991.db2.gz MSUMRPCLSQCNBL-UHFFFAOYSA-N 1 2 504.568 3.155 40 0 KGABLO COc1cc(C(=O)NCCCn2cc[nH+]c2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC ZINC000022254192 553732409 /nfs/dbraw/zinc/73/24/09/553732409.db2.gz LCRYZNUHKUEEOS-UHFFFAOYSA-N 1 2 507.012 3.340 40 0 KGABLO COc1ccc(OC)c(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000022428872 553739235 /nfs/dbraw/zinc/73/92/35/553739235.db2.gz WWKYOKXNFPPBDR-UHFFFAOYSA-N 1 2 506.584 3.401 40 0 KGABLO COc1ccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccccc2)cc1OC ZINC000022428985 553739405 /nfs/dbraw/zinc/73/94/05/553739405.db2.gz HQPRZTUZGBCHDP-UHFFFAOYSA-N 1 2 506.584 3.401 40 0 KGABLO COc1ccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccccc2)cc1OC ZINC000022428989 553739446 /nfs/dbraw/zinc/73/94/46/553739446.db2.gz BIEYWRJKBRWKIF-UHFFFAOYSA-N 1 2 506.584 3.401 40 0 KGABLO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000022802500 553751033 /nfs/dbraw/zinc/75/10/33/553751033.db2.gz DSWIQCVIXIHHHV-MHZLTWQESA-N 1 2 543.628 3.274 40 0 KGABLO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000022802505 553751165 /nfs/dbraw/zinc/75/11/65/553751165.db2.gz DSWIQCVIXIHHHV-HHHXNRCGSA-N 1 2 543.628 3.274 40 0 KGABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000022866269 553763492 /nfs/dbraw/zinc/76/34/92/553763492.db2.gz FQDFFPLCIWUFRV-SANMLTNESA-N 1 2 545.644 3.304 40 0 KGABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000022866328 553763434 /nfs/dbraw/zinc/76/34/34/553763434.db2.gz FQDFFPLCIWUFRV-AREMUKBSSA-N 1 2 545.644 3.304 40 0 KGABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](Cc4ccccc4OC)CC3)cc2c1 ZINC000022866441 553763708 /nfs/dbraw/zinc/76/37/08/553763708.db2.gz CNJWFXZUNUXIKZ-CUBQBAPOSA-N 1 2 543.672 3.172 40 0 KGABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](Cc4ccccc4OC)CC3)cc2c1 ZINC000022866460 553763661 /nfs/dbraw/zinc/76/36/61/553763661.db2.gz CNJWFXZUNUXIKZ-YWEHKCAJSA-N 1 2 543.672 3.172 40 0 KGABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CC[NH+](Cc4ccccc4OC)CC3)cc2c1 ZINC000022866554 553764115 /nfs/dbraw/zinc/76/41/15/553764115.db2.gz CNJWFXZUNUXIKZ-RBJSKKJNSA-N 1 2 543.672 3.172 40 0 KGABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CC[NH+](Cc4ccccc4OC)CC3)cc2c1 ZINC000022866578 553764182 /nfs/dbraw/zinc/76/41/82/553764182.db2.gz CNJWFXZUNUXIKZ-UFHPHHKVSA-N 1 2 543.672 3.172 40 0 KGABLO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000022869296 553764506 /nfs/dbraw/zinc/76/45/06/553764506.db2.gz SZWMMZNUYSLHFV-LJAQVGFWSA-N 1 2 565.634 3.207 40 0 KGABLO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000022869345 553764342 /nfs/dbraw/zinc/76/43/42/553764342.db2.gz SZWMMZNUYSLHFV-GDLZYMKVSA-N 1 2 565.634 3.207 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCN3CCOCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000022928441 553767526 /nfs/dbraw/zinc/76/75/26/553767526.db2.gz HNRDDTJVZWBIAB-SANMLTNESA-N 1 2 535.649 3.086 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCN3CCOCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000022928441 553767522 /nfs/dbraw/zinc/76/75/22/553767522.db2.gz HNRDDTJVZWBIAB-SANMLTNESA-N 1 2 535.649 3.086 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000022928441 553767520 /nfs/dbraw/zinc/76/75/20/553767520.db2.gz HNRDDTJVZWBIAB-SANMLTNESA-N 1 2 535.649 3.086 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCN3CCOCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000022928444 553767485 /nfs/dbraw/zinc/76/74/85/553767485.db2.gz HNRDDTJVZWBIAB-AREMUKBSSA-N 1 2 535.649 3.086 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCN3CCOCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000022928444 553767482 /nfs/dbraw/zinc/76/74/82/553767482.db2.gz HNRDDTJVZWBIAB-AREMUKBSSA-N 1 2 535.649 3.086 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000022928444 553767478 /nfs/dbraw/zinc/76/74/78/553767478.db2.gz HNRDDTJVZWBIAB-AREMUKBSSA-N 1 2 535.649 3.086 40 0 KGABLO CC[C@H](c1nnnn1Cc1ccccc1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022928466 553767432 /nfs/dbraw/zinc/76/74/32/553767432.db2.gz KMAJEZBYXBCGJC-AREMUKBSSA-N 1 2 501.635 3.157 40 0 KGABLO CC[C@@H](c1nnnn1Cc1ccccc1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022928469 553767403 /nfs/dbraw/zinc/76/74/03/553767403.db2.gz KMAJEZBYXBCGJC-SANMLTNESA-N 1 2 501.635 3.157 40 0 KGABLO CC[C@H](c1nnnn1CCc1ccccc1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022928479 553767424 /nfs/dbraw/zinc/76/74/24/553767424.db2.gz POLWOFSDJIJGCH-HHHXNRCGSA-N 1 2 515.662 3.351 40 0 KGABLO CC[C@@H](c1nnnn1CCc1ccccc1)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022928481 553767440 /nfs/dbraw/zinc/76/74/40/553767440.db2.gz POLWOFSDJIJGCH-MHZLTWQESA-N 1 2 515.662 3.351 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000022928484 553767342 /nfs/dbraw/zinc/76/73/42/553767342.db2.gz AKKVFVLKHDYIMN-VWLOTQADSA-N 1 2 509.655 3.314 40 0 KGABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 ZINC000022928487 553767534 /nfs/dbraw/zinc/76/75/34/553767534.db2.gz AKKVFVLKHDYIMN-RUZDIDTESA-N 1 2 509.655 3.314 40 0 KGABLO CCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000023473148 553787189 /nfs/dbraw/zinc/78/71/89/553787189.db2.gz DGDPDXKGMAUFMM-QHCPKHFHSA-N 1 2 515.610 3.086 40 0 KGABLO CCC(=O)c1ccc(OC[C@@H](O)CN2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000023473148 553787186 /nfs/dbraw/zinc/78/71/86/553787186.db2.gz DGDPDXKGMAUFMM-QHCPKHFHSA-N 1 2 515.610 3.086 40 0 KGABLO CCC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000023473151 553787250 /nfs/dbraw/zinc/78/72/50/553787250.db2.gz DGDPDXKGMAUFMM-HSZRJFAPSA-N 1 2 515.610 3.086 40 0 KGABLO CCC(=O)c1ccc(OC[C@H](O)CN2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000023473151 553787249 /nfs/dbraw/zinc/78/72/49/553787249.db2.gz DGDPDXKGMAUFMM-HSZRJFAPSA-N 1 2 515.610 3.086 40 0 KGABLO COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000025767323 553813293 /nfs/dbraw/zinc/81/32/93/553813293.db2.gz AELREFANBYQCML-VMPITWQZSA-N 1 2 501.624 3.093 40 0 KGABLO COc1ccc(CCNC(=S)N(CC[NH+]2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC ZINC000026100346 553814501 /nfs/dbraw/zinc/81/45/01/553814501.db2.gz TXUYLLKULZMPPE-UHFFFAOYSA-N 1 2 524.687 3.105 40 0 KGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 ZINC000030858614 553858969 /nfs/dbraw/zinc/85/89/69/553858969.db2.gz UHVRSJZUYLCMHH-UHFFFAOYSA-N 1 2 517.449 3.493 40 0 KGABLO CC(C)C[C@@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12 ZINC000033359760 562037232 /nfs/dbraw/zinc/03/72/32/562037232.db2.gz OZVBMTJYIDMWIL-OLFUOBMLSA-N 1 2 654.606 3.193 40 0 KGABLO CC(C)C[C@@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12 ZINC000033359760 562037231 /nfs/dbraw/zinc/03/72/31/562037231.db2.gz OZVBMTJYIDMWIL-OLFUOBMLSA-N 1 2 654.606 3.193 40 0 KGABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937301 553979626 /nfs/dbraw/zinc/97/96/26/553979626.db2.gz OVRNLADIDDDIRU-FTJBHMTQSA-N 1 2 537.709 3.376 40 0 KGABLO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937301 553979624 /nfs/dbraw/zinc/97/96/24/553979624.db2.gz OVRNLADIDDDIRU-FTJBHMTQSA-N 1 2 537.709 3.376 40 0 KGABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937302 553979609 /nfs/dbraw/zinc/97/96/09/553979609.db2.gz OVRNLADIDDDIRU-CLJLJLNGSA-N 1 2 537.709 3.376 40 0 KGABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937302 553979608 /nfs/dbraw/zinc/97/96/08/553979608.db2.gz OVRNLADIDDDIRU-CLJLJLNGSA-N 1 2 537.709 3.376 40 0 KGABLO CC1(C)[C@H]2C[C@@H]1C(COC[C@H](O)C[NH+]1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)=CC2 ZINC000034687287 553989088 /nfs/dbraw/zinc/98/90/88/553989088.db2.gz HZFSWAOXKKNJDB-SYYKKAFVSA-N 1 2 502.599 3.382 40 0 KGABLO CN(C)c1ccc(C(=O)N[C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000035442596 554054926 /nfs/dbraw/zinc/05/49/26/554054926.db2.gz YUPHCPRFPDDUPD-RCYOKLDESA-N 1 2 528.738 3.047 40 0 biogenic,in-vitro KGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000038755205 554276345 /nfs/dbraw/zinc/27/63/45/554276345.db2.gz CRHMXCHZRBOOBN-UHFFFAOYSA-N 1 2 515.639 3.309 40 0 KGABLO COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)cc1OC ZINC000038771666 554277245 /nfs/dbraw/zinc/27/72/45/554277245.db2.gz KAFRKVISOROWEC-UHFFFAOYSA-N 1 2 506.584 3.401 40 0 KGABLO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1cccc(OC(F)(F)F)c1 ZINC000039964044 554281619 /nfs/dbraw/zinc/28/16/19/554281619.db2.gz KZKWCTNFZLTVHC-HXUWFJFHSA-N 1 2 503.481 3.184 40 0 KGABLO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1cccc(OC(F)(F)F)c1 ZINC000039964045 554281682 /nfs/dbraw/zinc/28/16/82/554281682.db2.gz KZKWCTNFZLTVHC-FQEVSTJZSA-N 1 2 503.481 3.184 40 0 KGABLO CCN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000039985441 554281856 /nfs/dbraw/zinc/28/18/56/554281856.db2.gz HJJCXXLPWSBING-UHFFFAOYSA-N 1 2 514.431 3.077 40 0 KGABLO CCN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000039986030 554281910 /nfs/dbraw/zinc/28/19/10/554281910.db2.gz OXMGBXDBJZIPQP-RMKNXTFCSA-N 1 2 506.466 3.317 40 0 KGABLO COCc1nn2c(nnc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1ccc(OC)c(OC)c1 ZINC000040372702 554283425 /nfs/dbraw/zinc/28/34/25/554283425.db2.gz PYANJYYDPLIVFC-UHFFFAOYSA-N 1 2 516.602 3.221 40 0 KGABLO COc1cc(C[N@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCN(C(C)=O)CC4)c3)no2)cc(OC)c1OC ZINC000049155019 554322783 /nfs/dbraw/zinc/32/27/83/554322783.db2.gz ONBUNCYBCCVLMU-NRFANRHFSA-N 1 2 522.606 3.163 40 0 biogenic,in-vitro KGABLO COc1cc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCN(C(C)=O)CC4)c3)no2)cc(OC)c1OC ZINC000049155019 554322779 /nfs/dbraw/zinc/32/27/79/554322779.db2.gz ONBUNCYBCCVLMU-NRFANRHFSA-N 1 2 522.606 3.163 40 0 biogenic,in-vitro KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641020 554361386 /nfs/dbraw/zinc/36/13/86/554361386.db2.gz NFJGUDPGRVWAPL-DEOSSOPVSA-N 1 2 520.590 3.248 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641020 554361382 /nfs/dbraw/zinc/36/13/82/554361382.db2.gz NFJGUDPGRVWAPL-DEOSSOPVSA-N 1 2 520.590 3.248 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641082 554361465 /nfs/dbraw/zinc/36/14/65/554361465.db2.gz UZIADKHIPWWXFQ-QFIPXVFZSA-N 1 2 506.563 3.052 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641082 554361461 /nfs/dbraw/zinc/36/14/61/554361461.db2.gz UZIADKHIPWWXFQ-QFIPXVFZSA-N 1 2 506.563 3.052 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641087 554361267 /nfs/dbraw/zinc/36/12/67/554361267.db2.gz UZIADKHIPWWXFQ-JOCHJYFZSA-N 1 2 506.563 3.052 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000057641087 554361265 /nfs/dbraw/zinc/36/12/65/554361265.db2.gz UZIADKHIPWWXFQ-JOCHJYFZSA-N 1 2 506.563 3.052 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641236 554361818 /nfs/dbraw/zinc/36/18/18/554361818.db2.gz LPMMBLOQZCCEGC-QFIPXVFZSA-N 1 2 506.563 3.052 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641236 554361815 /nfs/dbraw/zinc/36/18/15/554361815.db2.gz LPMMBLOQZCCEGC-QFIPXVFZSA-N 1 2 506.563 3.052 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641238 554361796 /nfs/dbraw/zinc/36/17/96/554361796.db2.gz LPMMBLOQZCCEGC-JOCHJYFZSA-N 1 2 506.563 3.052 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000057641238 554361794 /nfs/dbraw/zinc/36/17/94/554361794.db2.gz LPMMBLOQZCCEGC-JOCHJYFZSA-N 1 2 506.563 3.052 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641307 554361743 /nfs/dbraw/zinc/36/17/43/554361743.db2.gz BZDZUNHRCDCUCX-FQEVSTJZSA-N 1 2 524.603 3.064 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641307 554361742 /nfs/dbraw/zinc/36/17/42/554361742.db2.gz BZDZUNHRCDCUCX-FQEVSTJZSA-N 1 2 524.603 3.064 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641310 554361826 /nfs/dbraw/zinc/36/18/26/554361826.db2.gz BZDZUNHRCDCUCX-HXUWFJFHSA-N 1 2 524.603 3.064 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641310 554361824 /nfs/dbraw/zinc/36/18/24/554361824.db2.gz BZDZUNHRCDCUCX-HXUWFJFHSA-N 1 2 524.603 3.064 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641312 554361843 /nfs/dbraw/zinc/36/18/43/554361843.db2.gz NHLHUMHBFJHSBS-QHCPKHFHSA-N 1 2 504.591 3.394 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641312 554361840 /nfs/dbraw/zinc/36/18/40/554361840.db2.gz NHLHUMHBFJHSBS-QHCPKHFHSA-N 1 2 504.591 3.394 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641315 554361803 /nfs/dbraw/zinc/36/18/03/554361803.db2.gz NHLHUMHBFJHSBS-HSZRJFAPSA-N 1 2 504.591 3.394 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641315 554361800 /nfs/dbraw/zinc/36/18/00/554361800.db2.gz NHLHUMHBFJHSBS-HSZRJFAPSA-N 1 2 504.591 3.394 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641347 554362368 /nfs/dbraw/zinc/36/23/68/554362368.db2.gz OJIUKFGLQSHKNQ-QFIPXVFZSA-N 1 2 508.554 3.225 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641347 554362366 /nfs/dbraw/zinc/36/23/66/554362366.db2.gz OJIUKFGLQSHKNQ-QFIPXVFZSA-N 1 2 508.554 3.225 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641351 554362317 /nfs/dbraw/zinc/36/23/17/554362317.db2.gz OJIUKFGLQSHKNQ-JOCHJYFZSA-N 1 2 508.554 3.225 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641351 554362315 /nfs/dbraw/zinc/36/23/15/554362315.db2.gz OJIUKFGLQSHKNQ-JOCHJYFZSA-N 1 2 508.554 3.225 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641355 554362362 /nfs/dbraw/zinc/36/23/62/554362362.db2.gz GOGQPWZXNPCIKK-QHCPKHFHSA-N 1 2 520.590 3.094 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641355 554362360 /nfs/dbraw/zinc/36/23/60/554362360.db2.gz GOGQPWZXNPCIKK-QHCPKHFHSA-N 1 2 520.590 3.094 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641359 554362332 /nfs/dbraw/zinc/36/23/32/554362332.db2.gz GOGQPWZXNPCIKK-HSZRJFAPSA-N 1 2 520.590 3.094 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057641359 554362330 /nfs/dbraw/zinc/36/23/30/554362330.db2.gz GOGQPWZXNPCIKK-HSZRJFAPSA-N 1 2 520.590 3.094 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000057641414 554362237 /nfs/dbraw/zinc/36/22/37/554362237.db2.gz CXOMXNQHQFILCV-QHCPKHFHSA-N 1 2 522.606 3.340 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000057641414 554362232 /nfs/dbraw/zinc/36/22/32/554362232.db2.gz CXOMXNQHQFILCV-QHCPKHFHSA-N 1 2 522.606 3.340 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000057641416 554362249 /nfs/dbraw/zinc/36/22/49/554362249.db2.gz CXOMXNQHQFILCV-HSZRJFAPSA-N 1 2 522.606 3.340 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000057641416 554362244 /nfs/dbraw/zinc/36/22/44/554362244.db2.gz CXOMXNQHQFILCV-HSZRJFAPSA-N 1 2 522.606 3.340 40 0 KGABLO CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12 ZINC000059364572 554392849 /nfs/dbraw/zinc/39/28/49/554392849.db2.gz OZVBMTJYIDMWIL-HYORYQNISA-N 1 2 654.606 3.193 40 0 KGABLO CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12 ZINC000059364572 554392847 /nfs/dbraw/zinc/39/28/47/554392847.db2.gz OZVBMTJYIDMWIL-HYORYQNISA-N 1 2 654.606 3.193 40 0 KGABLO CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12 ZINC000059364574 554392932 /nfs/dbraw/zinc/39/29/32/554392932.db2.gz OZVBMTJYIDMWIL-CLEXCFFESA-N 1 2 654.606 3.193 40 0 KGABLO CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12 ZINC000059364574 554392928 /nfs/dbraw/zinc/39/29/28/554392928.db2.gz OZVBMTJYIDMWIL-CLEXCFFESA-N 1 2 654.606 3.193 40 0 KGABLO CC(C)C[C@@H]1C(=O)N2CCC[C@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12 ZINC000059364575 554392953 /nfs/dbraw/zinc/39/29/53/554392953.db2.gz OZVBMTJYIDMWIL-HWZJPWANSA-N 1 2 654.606 3.193 40 0 KGABLO CC(C)C[C@@H]1C(=O)N2CCC[C@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12 ZINC000059364575 554392949 /nfs/dbraw/zinc/39/29/49/554392949.db2.gz OZVBMTJYIDMWIL-HWZJPWANSA-N 1 2 654.606 3.193 40 0 KGABLO CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12 ZINC000059364577 554392893 /nfs/dbraw/zinc/39/28/93/554392893.db2.gz OZVBMTJYIDMWIL-NSBLGZMWSA-N 1 2 654.606 3.193 40 0 KGABLO CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12 ZINC000059364577 554392889 /nfs/dbraw/zinc/39/28/89/554392889.db2.gz OZVBMTJYIDMWIL-NSBLGZMWSA-N 1 2 654.606 3.193 40 0 KGABLO O=C(NCCCCCCNC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000059608791 554411598 /nfs/dbraw/zinc/41/15/98/554411598.db2.gz JQFURYYHBCZOHE-UHFFFAOYSA-N 1 2 608.740 3.059 40 0 KGABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000059652422 554419828 /nfs/dbraw/zinc/41/98/28/554419828.db2.gz DZIGVJWVTQFTAL-UHFFFAOYSA-N 1 2 533.956 3.198 40 0 KGABLO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000059780893 554429547 /nfs/dbraw/zinc/42/95/47/554429547.db2.gz OOMZNTVALBMHRC-HHHXNRCGSA-N 1 2 545.615 3.096 40 0 KGABLO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000059780895 554429687 /nfs/dbraw/zinc/42/96/87/554429687.db2.gz OOMZNTVALBMHRC-MHZLTWQESA-N 1 2 545.615 3.096 40 0 KGABLO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cc(Cl)cc(Cl)c1 ZINC000059780999 554429644 /nfs/dbraw/zinc/42/96/44/554429644.db2.gz VQEYURGGZKTSFM-NRFANRHFSA-N 1 2 572.415 3.490 40 0 KGABLO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cc(Cl)cc(Cl)c1 ZINC000059781005 554429680 /nfs/dbraw/zinc/42/96/80/554429680.db2.gz VQEYURGGZKTSFM-OAQYLSRUSA-N 1 2 572.415 3.490 40 0 KGABLO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1cc(Cl)cc(Cl)c1 ZINC000059781056 554429628 /nfs/dbraw/zinc/42/96/28/554429628.db2.gz LGVZFAWSRXETDG-NRFANRHFSA-N 1 2 538.863 3.125 40 0 KGABLO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1cc(Cl)cc(Cl)c1 ZINC000059781060 554429577 /nfs/dbraw/zinc/42/95/77/554429577.db2.gz LGVZFAWSRXETDG-OAQYLSRUSA-N 1 2 538.863 3.125 40 0 KGABLO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1cc(Cl)cc(Cl)c1 ZINC000059781066 554429890 /nfs/dbraw/zinc/42/98/90/554429890.db2.gz OSHBZMKNZIIIQM-NRFANRHFSA-N 1 2 538.863 3.125 40 0 KGABLO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1cc(Cl)cc(Cl)c1 ZINC000059781071 554429896 /nfs/dbraw/zinc/42/98/96/554429896.db2.gz OSHBZMKNZIIIQM-OAQYLSRUSA-N 1 2 538.863 3.125 40 0 KGABLO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc2ccccc21 ZINC000059781961 554430349 /nfs/dbraw/zinc/43/03/49/554430349.db2.gz LCDVQPRCJJFPKC-RUZDIDTESA-N 1 2 553.585 3.336 40 0 KGABLO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc2ccccc21 ZINC000059781965 554430288 /nfs/dbraw/zinc/43/02/88/554430288.db2.gz LCDVQPRCJJFPKC-VWLOTQADSA-N 1 2 553.585 3.336 40 0 KGABLO O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000059852499 554451524 /nfs/dbraw/zinc/45/15/24/554451524.db2.gz FPVTYDQWZOSNHR-UHFFFAOYSA-N 1 2 564.502 3.064 40 0 KGABLO O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000059924045 554474761 /nfs/dbraw/zinc/47/47/61/554474761.db2.gz HPFJTZSAPORCFE-UHFFFAOYSA-N 1 2 564.502 3.064 40 0 KGABLO CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000059928252 554476177 /nfs/dbraw/zinc/47/61/77/554476177.db2.gz KKPXMKRCVSTWGY-UHFFFAOYSA-N 1 2 537.638 3.105 40 0 KGABLO Cc1ccc(CN(c2ccc(OCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)S(C)(=O)=O)cc1 ZINC000059928347 554476435 /nfs/dbraw/zinc/47/64/35/554476435.db2.gz HOMBWCMDGXQNAD-UHFFFAOYSA-N 1 2 551.665 3.413 40 0 KGABLO CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000059928724 554476885 /nfs/dbraw/zinc/47/68/85/554476885.db2.gz WYYSNQKWBMDAMR-UHFFFAOYSA-N 1 2 555.628 3.244 40 0 KGABLO CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000059929119 554477595 /nfs/dbraw/zinc/47/75/95/554477595.db2.gz FIDQVRIQYJBSLD-UHFFFAOYSA-N 1 2 555.628 3.244 40 0 KGABLO COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC ZINC000059929440 554477912 /nfs/dbraw/zinc/47/79/12/554477912.db2.gz XYIOIZVDFMOXEE-SPNSGGJLSA-N 1 2 549.693 3.451 40 0 KGABLO COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC ZINC000059929445 554478031 /nfs/dbraw/zinc/47/80/31/554478031.db2.gz XYIOIZVDFMOXEE-WKMZLRSWSA-N 1 2 549.693 3.451 40 0 KGABLO COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1Cl ZINC000059929555 554478317 /nfs/dbraw/zinc/47/83/17/554478317.db2.gz MBGRJMMLFMRECK-DEOSSOPVSA-N 1 2 572.083 3.311 40 0 KGABLO COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1Cl ZINC000059929565 554478367 /nfs/dbraw/zinc/47/83/67/554478367.db2.gz MBGRJMMLFMRECK-XMMPIXPASA-N 1 2 572.083 3.311 40 0 KGABLO CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000059929867 554478768 /nfs/dbraw/zinc/47/87/68/554478768.db2.gz IKKACUKAQUSRQX-SANMLTNESA-N 1 2 565.692 3.356 40 0 KGABLO CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000059929874 554478829 /nfs/dbraw/zinc/47/88/29/554478829.db2.gz IKKACUKAQUSRQX-AREMUKBSSA-N 1 2 565.692 3.356 40 0 KGABLO CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000059930004 554479077 /nfs/dbraw/zinc/47/90/77/554479077.db2.gz UDUONQYDEBWGPR-SANMLTNESA-N 1 2 551.665 3.048 40 0 KGABLO CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000059930006 554479026 /nfs/dbraw/zinc/47/90/26/554479026.db2.gz UDUONQYDEBWGPR-AREMUKBSSA-N 1 2 551.665 3.048 40 0 KGABLO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC ZINC000059930519 554480256 /nfs/dbraw/zinc/48/02/56/554480256.db2.gz ZMIIAAXZQIBWRD-UHFFFAOYSA-N 1 2 567.664 3.357 40 0 KGABLO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC ZINC000059931216 554481364 /nfs/dbraw/zinc/48/13/64/554481364.db2.gz XMFNTVLACKQULU-UHFFFAOYSA-N 1 2 585.654 3.496 40 0 KGABLO COc1ccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000059946790 554482111 /nfs/dbraw/zinc/48/21/11/554482111.db2.gz WNARXHNXZPZCMI-HHHXNRCGSA-N 1 2 532.670 3.329 40 0 KGABLO COc1ccc([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000059946792 554482162 /nfs/dbraw/zinc/48/21/62/554482162.db2.gz WNARXHNXZPZCMI-MHZLTWQESA-N 1 2 532.670 3.329 40 0 KGABLO COc1ccc(OC)c(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000060028695 554494888 /nfs/dbraw/zinc/49/48/88/554494888.db2.gz VSXXGNUXZSEQMB-UHFFFAOYSA-N 1 2 566.636 3.418 40 0 KGABLO COc1ccc(OC)c(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000060028747 554495090 /nfs/dbraw/zinc/49/50/90/554495090.db2.gz PUOQGOFGXNEMGD-UHFFFAOYSA-N 1 2 566.636 3.418 40 0 KGABLO O=C(N[C@@H]1CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCC[C@H]1O)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000067870535 1060056111 /nfs/dbraw/zinc/05/61/11/1060056111.db2.gz GAEUFXADHIGFGK-DNQXCXABSA-N 1 2 566.577 3.083 40 0 biogenic,in-vitro KGABLO O=C(N[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CCC[C@H]1O)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000067870536 554533802 /nfs/dbraw/zinc/53/38/02/554533802.db2.gz CIXBMJWCACFRLR-DNQXCXABSA-N 1 2 550.578 3.204 40 0 biogenic,in-vitro KGABLO CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4C[NH+]4CCOCC4)c(=O)n2C3)cc1 ZINC000067870566 291775906 /nfs/dbraw/zinc/77/59/06/291775906.db2.gz GGQTVNBPRVVLOU-LADGPHEKSA-N 1 2 562.692 3.114 40 0 biogenic,in-vitro KGABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000067889492 554534405 /nfs/dbraw/zinc/53/44/05/554534405.db2.gz ZYDJUURQXVJGKP-VWLOTQADSA-N 1 2 534.638 3.448 40 0 biogenic,in-vitro KGABLO OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)[C@@H]1O ZINC000067890384 554534982 /nfs/dbraw/zinc/53/49/82/554534982.db2.gz KVYSLMIPAMIAAH-IBHPWDLASA-N 1 2 541.614 3.418 40 0 biogenic,in-vitro KGABLO COc1ccccc1N1CC[NH+]([C@H]2[C@@H](CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000067890389 554534852 /nfs/dbraw/zinc/53/48/52/554534852.db2.gz KNOYTEFJQKNFEF-QNRWOPMTSA-N 1 2 553.650 3.287 40 0 biogenic,in-vitro KGABLO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000067890436 554534818 /nfs/dbraw/zinc/53/48/18/554534818.db2.gz SCSCWDCSRKHPLN-CLAROIROSA-N 1 2 578.510 3.037 40 0 biogenic,in-vitro KGABLO CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(c4cccc[nH+]4)CC3)C[C@H]2C(C)C)CC1 ZINC000067890457 554534951 /nfs/dbraw/zinc/53/49/51/554534951.db2.gz MGRMEQCVPSADRH-QKDODKLFSA-N 1 2 523.722 3.350 40 0 biogenic,in-vitro KGABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O ZINC000067898984 554535552 /nfs/dbraw/zinc/53/55/52/554535552.db2.gz GGYYZXCSHFEPAN-CCDHNYAISA-N 1 2 518.674 3.224 40 0 biogenic,in-vitro KGABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O ZINC000067898985 291791877 /nfs/dbraw/zinc/79/18/77/291791877.db2.gz GGYYZXCSHFEPAN-WJLKHZGZSA-N 1 2 518.674 3.224 40 0 biogenic,in-vitro KGABLO COc1cc(/C=C/C(=O)O[C@@H](Cc2c(C)c3ccc(NC(=O)N4CCOCC4)cc3oc2=O)C[NH+]2CCOCC2)cc(OC)c1OC ZINC000072266873 553646558 /nfs/dbraw/zinc/64/65/58/553646558.db2.gz GWZZGHHMOLPYSZ-AAHGLTIQSA-N 1 2 651.713 3.491 40 0 in-man KGABLO COc1cc(/C=C/C(=O)O[C@H](Cc2c(C)c3ccc(NC(=O)N4CCOCC4)cc3oc2=O)C[NH+]2CCOCC2)cc(OC)c1OC ZINC000072266874 553646484 /nfs/dbraw/zinc/64/64/84/553646484.db2.gz GWZZGHHMOLPYSZ-JLEGMICCSA-N 1 2 651.713 3.491 40 0 in-man KGABLO Cc1c(O)cccc1C(=O)N[C@@H](CS(=O)(=O)c1ccccc1)[C@H](O)C[N@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000077311608 553662649 /nfs/dbraw/zinc/66/26/49/553662649.db2.gz CKCOHFQEUWGPMO-HKWSIXNMSA-N 1 2 599.794 3.429 40 0 in-vitro KGABLO Cc1c(O)cccc1C(=O)N[C@@H](CS(=O)(=O)c1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000077311608 553662647 /nfs/dbraw/zinc/66/26/47/553662647.db2.gz CKCOHFQEUWGPMO-HKWSIXNMSA-N 1 2 599.794 3.429 40 0 in-vitro KGABLO CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000085562753 553684161 /nfs/dbraw/zinc/68/41/61/553684161.db2.gz BACUIVJHGVZWKI-DTXPUJKBSA-N 1 2 611.699 3.265 40 0 KGABLO CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000085562753 553684157 /nfs/dbraw/zinc/68/41/57/553684157.db2.gz BACUIVJHGVZWKI-DTXPUJKBSA-N 1 2 611.699 3.265 40 0 KGABLO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000095116882 1060056547 /nfs/dbraw/zinc/05/65/47/1060056547.db2.gz SPOGRTKCYSQTKR-QFIPXVFZSA-N 1 2 506.628 3.120 40 0 KGABLO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000095116883 1060056585 /nfs/dbraw/zinc/05/65/85/1060056585.db2.gz SPOGRTKCYSQTKR-JOCHJYFZSA-N 1 2 506.628 3.120 40 0 KGABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(Br)cc1C[NH2+]CC2=O)NCc1ccccn1 ZINC000100034916 554187966 /nfs/dbraw/zinc/18/79/66/554187966.db2.gz RXVZUBZGVXGKTC-YQHFQFMOSA-N 1 2 513.436 3.054 40 0 KGABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(Br)cc1C[NH2+]CC2=O)NCc1ccncc1 ZINC000100034924 554188003 /nfs/dbraw/zinc/18/80/03/554188003.db2.gz KFKSKMQNGLSIBO-IGMPDDETSA-N 1 2 513.436 3.054 40 0 KGABLO CN(C)Cc1nc(CSCCNC(=C[N+](=O)[O-])NCCSCc2csc(C[NH+](C)C)n2)cs1 ZINC000100256898 1060057815 /nfs/dbraw/zinc/05/78/15/1060057815.db2.gz FLMTYSSUPPMJNR-UHFFFAOYSA-N 1 2 531.799 3.144 40 0 KGABLO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C ZINC000100346492 554330354 /nfs/dbraw/zinc/33/03/54/554330354.db2.gz XLLJLKGUMDZDHT-UHFFFAOYSA-N 1 2 538.655 3.184 40 0 KGABLO COc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000100346588 554330334 /nfs/dbraw/zinc/33/03/34/554330334.db2.gz BCSYQIUMDHSRQF-UHFFFAOYSA-N 1 2 524.628 3.339 40 0 KGABLO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000100354851 554334225 /nfs/dbraw/zinc/33/42/25/554334225.db2.gz POIKITFCBWYXNF-PMERELPUSA-N 1 2 579.661 3.402 40 0 KGABLO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000100354855 554334269 /nfs/dbraw/zinc/33/42/69/554334269.db2.gz POIKITFCBWYXNF-SSEXGKCCSA-N 1 2 579.661 3.402 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000100371012 554356562 /nfs/dbraw/zinc/35/65/62/554356562.db2.gz GQGDGKADNWJZKI-NRFANRHFSA-N 1 2 536.589 3.060 40 0 KGABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000100371012 554356560 /nfs/dbraw/zinc/35/65/60/554356560.db2.gz GQGDGKADNWJZKI-NRFANRHFSA-N 1 2 536.589 3.060 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000100371019 554356354 /nfs/dbraw/zinc/35/63/54/554356354.db2.gz GQGDGKADNWJZKI-OAQYLSRUSA-N 1 2 536.589 3.060 40 0 KGABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000100371019 554356348 /nfs/dbraw/zinc/35/63/48/554356348.db2.gz GQGDGKADNWJZKI-OAQYLSRUSA-N 1 2 536.589 3.060 40 0 KGABLO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(CC[NH+]1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372453 554357932 /nfs/dbraw/zinc/35/79/32/554357932.db2.gz WITMCJJTRWUCFN-MHZLTWQESA-N 1 2 545.688 3.474 40 0 KGABLO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CC[NH+]1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000100372456 554357751 /nfs/dbraw/zinc/35/77/51/554357751.db2.gz WITMCJJTRWUCFN-HHHXNRCGSA-N 1 2 545.688 3.474 40 0 KGABLO COc1ccc(CC[N@@H+](Cc2nnnn2Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC ZINC000100373528 554358292 /nfs/dbraw/zinc/35/82/92/554358292.db2.gz HTQQFPXGUIYQDJ-UHFFFAOYSA-N 1 2 544.568 3.147 40 0 KGABLO COc1ccc(CC[N@H+](Cc2nnnn2Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC ZINC000100373528 554358290 /nfs/dbraw/zinc/35/82/90/554358290.db2.gz HTQQFPXGUIYQDJ-UHFFFAOYSA-N 1 2 544.568 3.147 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000100375375 554359439 /nfs/dbraw/zinc/35/94/39/554359439.db2.gz MMIZDBVLKMKJJU-QHCPKHFHSA-N 1 2 548.600 3.359 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000100375375 554359437 /nfs/dbraw/zinc/35/94/37/554359437.db2.gz MMIZDBVLKMKJJU-QHCPKHFHSA-N 1 2 548.600 3.359 40 0 KGABLO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000100375814 554359909 /nfs/dbraw/zinc/35/99/09/554359909.db2.gz ZCWQRQJSRQGGSY-UPVQGACJSA-N 1 2 532.601 3.433 40 0 KGABLO CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000100375814 554359906 /nfs/dbraw/zinc/35/99/06/554359906.db2.gz ZCWQRQJSRQGGSY-UPVQGACJSA-N 1 2 532.601 3.433 40 0 KGABLO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000100375820 554359987 /nfs/dbraw/zinc/35/99/87/554359987.db2.gz ZCWQRQJSRQGGSY-LADGPHEKSA-N 1 2 532.601 3.433 40 0 KGABLO CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 ZINC000100375820 554359985 /nfs/dbraw/zinc/35/99/85/554359985.db2.gz ZCWQRQJSRQGGSY-LADGPHEKSA-N 1 2 532.601 3.433 40 0 KGABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000100382892 554363867 /nfs/dbraw/zinc/36/38/67/554363867.db2.gz UKXQISLUEQLFPQ-NDEPHWFRSA-N 1 2 545.688 3.297 40 0 KGABLO COc1ccc2cc(C[N@@H+](CCN3CCOCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000100382892 554363862 /nfs/dbraw/zinc/36/38/62/554363862.db2.gz UKXQISLUEQLFPQ-NDEPHWFRSA-N 1 2 545.688 3.297 40 0 KGABLO COc1ccc2cc(C[N@H+](CCN3CCOCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000100382892 554363859 /nfs/dbraw/zinc/36/38/59/554363859.db2.gz UKXQISLUEQLFPQ-NDEPHWFRSA-N 1 2 545.688 3.297 40 0 KGABLO COc1ccc2cc(CN(CC[NH+]3CCOCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000100382896 554363787 /nfs/dbraw/zinc/36/37/87/554363787.db2.gz UKXQISLUEQLFPQ-MUUNZHRXSA-N 1 2 545.688 3.297 40 0 KGABLO COc1ccc2cc(C[N@@H+](CCN3CCOCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000100382896 554363783 /nfs/dbraw/zinc/36/37/83/554363783.db2.gz UKXQISLUEQLFPQ-MUUNZHRXSA-N 1 2 545.688 3.297 40 0 KGABLO COc1ccc2cc(C[N@H+](CCN3CCOCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000100382896 554363782 /nfs/dbraw/zinc/36/37/82/554363782.db2.gz UKXQISLUEQLFPQ-MUUNZHRXSA-N 1 2 545.688 3.297 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100383010 554363742 /nfs/dbraw/zinc/36/37/42/554363742.db2.gz UCBQSISUDQFKQU-XMMPIXPASA-N 1 2 538.630 3.310 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100383010 554363741 /nfs/dbraw/zinc/36/37/41/554363741.db2.gz UCBQSISUDQFKQU-XMMPIXPASA-N 1 2 538.630 3.310 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100383014 554363813 /nfs/dbraw/zinc/36/38/13/554363813.db2.gz UCBQSISUDQFKQU-DEOSSOPVSA-N 1 2 538.630 3.310 40 0 KGABLO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100383014 554363807 /nfs/dbraw/zinc/36/38/07/554363807.db2.gz UCBQSISUDQFKQU-DEOSSOPVSA-N 1 2 538.630 3.310 40 0 KGABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100384998 554364484 /nfs/dbraw/zinc/36/44/84/554364484.db2.gz KBTXONGACCQHSL-DEOSSOPVSA-N 1 2 553.708 3.497 40 0 KGABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100384998 554364480 /nfs/dbraw/zinc/36/44/80/554364480.db2.gz KBTXONGACCQHSL-DEOSSOPVSA-N 1 2 553.708 3.497 40 0 KGABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100385003 554364610 /nfs/dbraw/zinc/36/46/10/554364610.db2.gz KBTXONGACCQHSL-XMMPIXPASA-N 1 2 553.708 3.497 40 0 KGABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100385003 554364607 /nfs/dbraw/zinc/36/46/07/554364607.db2.gz KBTXONGACCQHSL-XMMPIXPASA-N 1 2 553.708 3.497 40 0 KGABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100385060 554364456 /nfs/dbraw/zinc/36/44/56/554364456.db2.gz HZJDLGJSDGJLJQ-NRFANRHFSA-N 1 2 538.630 3.454 40 0 KGABLO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100385060 554364455 /nfs/dbraw/zinc/36/44/55/554364455.db2.gz HZJDLGJSDGJLJQ-NRFANRHFSA-N 1 2 538.630 3.454 40 0 KGABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100385063 193911280 /nfs/dbraw/zinc/91/12/80/193911280.db2.gz HZJDLGJSDGJLJQ-OAQYLSRUSA-N 1 2 538.630 3.454 40 0 KGABLO CCC[C@H](c1nnnn1CC(=O)OCC)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000100385063 193911276 /nfs/dbraw/zinc/91/12/76/193911276.db2.gz HZJDLGJSDGJLJQ-OAQYLSRUSA-N 1 2 538.630 3.454 40 0 KGABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000100390318 554366471 /nfs/dbraw/zinc/36/64/71/554366471.db2.gz UXIAOFDWZSTKIZ-SANMLTNESA-N 1 2 559.671 3.162 40 0 KGABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000100390318 554366464 /nfs/dbraw/zinc/36/64/64/554366464.db2.gz UXIAOFDWZSTKIZ-SANMLTNESA-N 1 2 559.671 3.162 40 0 KGABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000100390321 554366551 /nfs/dbraw/zinc/36/65/51/554366551.db2.gz UXIAOFDWZSTKIZ-AREMUKBSSA-N 1 2 559.671 3.162 40 0 KGABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000100390321 554366550 /nfs/dbraw/zinc/36/65/50/554366550.db2.gz UXIAOFDWZSTKIZ-AREMUKBSSA-N 1 2 559.671 3.162 40 0 KGABLO CCOC(=O)C1=C(C[NH+]2CCC(NC(C)=O)(c3ccc(OC)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000100466095 554397800 /nfs/dbraw/zinc/39/78/00/554397800.db2.gz SDBAGKIUGWWSGN-AREMUKBSSA-N 1 2 536.629 3.002 40 0 KGABLO CCOC(=O)C1C(C[NH+]2CCC(NC(C)=O)(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000100466095 554397798 /nfs/dbraw/zinc/39/77/98/554397798.db2.gz SDBAGKIUGWWSGN-AREMUKBSSA-N 1 2 536.629 3.002 40 0 KGABLO CCOC(=O)C1=C(C[NH+]2CCC(NC(C)=O)(c3ccc(OC)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000100466099 554397732 /nfs/dbraw/zinc/39/77/32/554397732.db2.gz SDBAGKIUGWWSGN-SANMLTNESA-N 1 2 536.629 3.002 40 0 KGABLO CCOC(=O)C1C(C[NH+]2CCC(NC(C)=O)(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000100466099 554397730 /nfs/dbraw/zinc/39/77/30/554397730.db2.gz SDBAGKIUGWWSGN-SANMLTNESA-N 1 2 536.629 3.002 40 0 KGABLO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc4c(c2)OCO4)[N@@H+]2C=Cc4ccccc4[C@@H]32)cc1 ZINC000101592866 554803161 /nfs/dbraw/zinc/80/31/61/554803161.db2.gz UOCJTMWUBLXYND-XDZXDJIYSA-N 1 2 537.528 3.495 40 0 KGABLO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc4c(c2)OCO4)[N@H+]2C=Cc4ccccc4[C@@H]32)cc1 ZINC000101592866 554803159 /nfs/dbraw/zinc/80/31/59/554803159.db2.gz UOCJTMWUBLXYND-XDZXDJIYSA-N 1 2 537.528 3.495 40 0 KGABLO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000101592873 554803050 /nfs/dbraw/zinc/80/30/50/554803050.db2.gz UOCJTMWUBLXYND-CWTOASCOSA-N 1 2 537.528 3.495 40 0 KGABLO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000101592873 554803047 /nfs/dbraw/zinc/80/30/47/554803047.db2.gz UOCJTMWUBLXYND-CWTOASCOSA-N 1 2 537.528 3.495 40 0 KGABLO CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102245675 554903455 /nfs/dbraw/zinc/90/34/55/554903455.db2.gz SNYBDRVXHFRQRW-XMMPIXPASA-N 1 2 545.606 3.307 40 0 KGABLO CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102245680 554903417 /nfs/dbraw/zinc/90/34/17/554903417.db2.gz SNYBDRVXHFRQRW-DEOSSOPVSA-N 1 2 545.606 3.307 40 0 KGABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000102252492 554903916 /nfs/dbraw/zinc/90/39/16/554903916.db2.gz YOBWFKNHHZGVED-YADHBBJMSA-N 1 2 534.535 3.251 40 0 KGABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000102252500 554903930 /nfs/dbraw/zinc/90/39/30/554903930.db2.gz YOBWFKNHHZGVED-VXKWHMMOSA-N 1 2 534.535 3.251 40 0 KGABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000102252506 554903922 /nfs/dbraw/zinc/90/39/22/554903922.db2.gz YOBWFKNHHZGVED-FGZHOGPDSA-N 1 2 534.535 3.251 40 0 KGABLO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000102252514 554904076 /nfs/dbraw/zinc/90/40/76/554904076.db2.gz YOBWFKNHHZGVED-FCHUYYIVSA-N 1 2 534.535 3.251 40 0 KGABLO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(C(F)(F)F)c1 ZINC000102253545 554903995 /nfs/dbraw/zinc/90/39/95/554903995.db2.gz GGPSDKIDPADYQC-OAQYLSRUSA-N 1 2 571.522 3.202 40 0 KGABLO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(C(F)(F)F)c1 ZINC000102253550 554903885 /nfs/dbraw/zinc/90/38/85/554903885.db2.gz GGPSDKIDPADYQC-NRFANRHFSA-N 1 2 571.522 3.202 40 0 KGABLO Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl ZINC000102253910 554904287 /nfs/dbraw/zinc/90/42/87/554904287.db2.gz FWAYTAWNAQCDQC-JOCHJYFZSA-N 1 2 551.997 3.145 40 0 KGABLO Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl ZINC000102253915 554904248 /nfs/dbraw/zinc/90/42/48/554904248.db2.gz FWAYTAWNAQCDQC-QFIPXVFZSA-N 1 2 551.997 3.145 40 0 KGABLO O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000103954956 571370415 /nfs/dbraw/zinc/37/04/15/571370415.db2.gz DFAHRAROZKHKGU-UHFFFAOYSA-N 1 2 574.703 3.459 40 0 KGABLO CCOC(=O)c1c2c(sc1NC(=O)CN1CCN(C(=O)c3ccco3)CC1)C[N@H+](Cc1ccccc1)CC2 ZINC000104054703 571371911 /nfs/dbraw/zinc/37/19/11/571371911.db2.gz QLLMIJQPYYHNSC-UHFFFAOYSA-N 1 2 536.654 3.473 40 0 KGABLO CCOC(=O)c1c2c(sc1NC(=O)CN1CCN(C(=O)c3ccco3)CC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000104054703 571371909 /nfs/dbraw/zinc/37/19/09/571371909.db2.gz QLLMIJQPYYHNSC-UHFFFAOYSA-N 1 2 536.654 3.473 40 0 KGABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(OCc2ccccc2)cc1 ZINC000106034977 571411124 /nfs/dbraw/zinc/41/11/24/571411124.db2.gz ISQPNZLQWYPWDA-UHFFFAOYSA-N 1 2 537.638 3.105 40 0 KGABLO COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)cc1OC ZINC000106208377 571411597 /nfs/dbraw/zinc/41/15/97/571411597.db2.gz WTTHPTKQYKUXPZ-UHFFFAOYSA-N 1 2 553.637 3.216 40 0 KGABLO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2cccc(Cl)c2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3ccccc3)ccc21 ZINC000108317983 1060060591 /nfs/dbraw/zinc/06/05/91/1060060591.db2.gz TWXHKGISXGUSGQ-QNVWVOQGSA-N 1 2 573.111 3.043 40 0 KGABLO O=S1(=O)NC[C@H](O)C[N@H+](Cc2cccc(Cl)c2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3ccccc3)ccc21 ZINC000108317983 1060060570 /nfs/dbraw/zinc/06/05/70/1060060570.db2.gz TWXHKGISXGUSGQ-QNVWVOQGSA-N 1 2 573.111 3.043 40 0 KGABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Cc1ccccc1 ZINC000109128043 571428410 /nfs/dbraw/zinc/42/84/10/571428410.db2.gz KTSOVNMAQLBSRI-UHFFFAOYSA-N 1 2 551.665 3.268 40 0 KGABLO COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)[nH+]c(N3CCC(c4ccc5c([nH+]4)NCCC5)CC3)c2C)C(=O)[O-])cc1 ZINC000113459996 562826484 /nfs/dbraw/zinc/82/64/84/562826484.db2.gz CXHCNOMGODVIKB-VWLOTQADSA-N 1 2 595.726 3.083 40 0 investigational KGABLO COc1ccc(S(=O)(=O)N[C@@H](CNc2[nH+]c(C)nc(N3CCC(c4ccc5c([nH+]4)NCCC5)CC3)c2C)C(=O)[O-])cc1 ZINC000113459996 562826483 /nfs/dbraw/zinc/82/64/83/562826483.db2.gz CXHCNOMGODVIKB-VWLOTQADSA-N 1 2 595.726 3.083 40 0 investigational KGABLO CN(C)S(=O)(=O)N(Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1F ZINC000113515152 571439526 /nfs/dbraw/zinc/43/95/26/571439526.db2.gz REMNXLINDXILKA-UHFFFAOYSA-N 1 2 554.644 3.325 40 0 KGABLO Cc1ccc(C[C@@]2(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000136921492 571449832 /nfs/dbraw/zinc/44/98/32/571449832.db2.gz YDSAOZHTEJCPJE-DDFCPOBKSA-N 1 2 510.594 3.088 40 0 KGABLO Cc1ccc(C[C@@]2(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000136921492 571449830 /nfs/dbraw/zinc/44/98/30/571449830.db2.gz YDSAOZHTEJCPJE-DDFCPOBKSA-N 1 2 510.594 3.088 40 0 KGABLO Cc1ccc(C[C@]2(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000136921572 571449797 /nfs/dbraw/zinc/44/97/97/571449797.db2.gz YDSAOZHTEJCPJE-BURCIIJTSA-N 1 2 510.594 3.088 40 0 KGABLO Cc1ccc(C[C@]2(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000136921572 571449795 /nfs/dbraw/zinc/44/97/95/571449795.db2.gz YDSAOZHTEJCPJE-BURCIIJTSA-N 1 2 510.594 3.088 40 0 KGABLO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](C[C@]2(Cc3cccs3)C(=O)NC(=O)N(c3ccccc3)C2=O)C1 ZINC000137436343 571450359 /nfs/dbraw/zinc/45/03/59/571450359.db2.gz IXSOGNQHHMUEMT-DSNGTPCMSA-N 1 2 502.596 3.045 40 0 KGABLO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](C[C@]2(Cc3cccs3)C(=O)NC(=O)N(c3ccccc3)C2=O)C1 ZINC000137436343 571450358 /nfs/dbraw/zinc/45/03/58/571450358.db2.gz IXSOGNQHHMUEMT-DSNGTPCMSA-N 1 2 502.596 3.045 40 0 KGABLO CCCCNc1nc2c(c[nH+]1)c(-c1ccc(S(=O)(=O)N3CCOCC3)cc1)nn2[C@H]1CC[C@@H](O)CC1 ZINC000144675579 562836566 /nfs/dbraw/zinc/83/65/66/562836566.db2.gz KAAPXWSYROPAEL-MXVIHJGJSA-N 1 2 514.652 3.202 40 0 KGABLO Cc1ccccc1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1 ZINC000147446022 571456711 /nfs/dbraw/zinc/45/67/11/571456711.db2.gz LFHZVEGVGDQWJC-UHFFFAOYSA-N 1 2 507.612 3.263 40 0 KGABLO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1 ZINC000149022502 571457014 /nfs/dbraw/zinc/45/70/14/571457014.db2.gz LPCMNWKRFFVWOR-UHFFFAOYSA-N 1 2 507.612 3.263 40 0 KGABLO CCOC(=O)C(C(=O)OCC)[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN([C@H](c2ccc3c(c2)OCO3)C(C(=O)OCC)C(=O)OCC)CC1 ZINC000150369564 571465623 /nfs/dbraw/zinc/46/56/23/571465623.db2.gz OMVHJGVRUBJYAA-RNPORBBMSA-N 1 2 670.712 3.029 40 0 KGABLO CCOC(=O)C(C(=O)OCC)[C@H](c1ccc2c(c1)OCO2)N1CC[NH+]([C@H](c2ccc3c(c2)OCO3)C(C(=O)OCC)C(=O)OCC)CC1 ZINC000150369564 571465621 /nfs/dbraw/zinc/46/56/21/571465621.db2.gz OMVHJGVRUBJYAA-RNPORBBMSA-N 1 2 670.712 3.029 40 0 KGABLO CCOC(=O)C(C(=O)OCC)[C@H](c1ccc2c(c1)OCO2)N1CC[NH+]([C@@H](c2ccc3c(c2)OCO3)C(C(=O)OCC)C(=O)OCC)CC1 ZINC000150369565 571465574 /nfs/dbraw/zinc/46/55/74/571465574.db2.gz OMVHJGVRUBJYAA-KYJUHHDHSA-N 1 2 670.712 3.029 40 0 KGABLO CCOC(=O)C(C(=O)OCC)[C@@H](c1ccc2c(c1)OCO2)N1CC[NH+]([C@H](c2ccc3c(c2)OCO3)C(C(=O)OCC)C(=O)OCC)CC1 ZINC000150369569 571465600 /nfs/dbraw/zinc/46/56/00/571465600.db2.gz OMVHJGVRUBJYAA-LOYHVIPDSA-N 1 2 670.712 3.029 40 0 KGABLO Cc1cccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000165042624 571552367 /nfs/dbraw/zinc/55/23/67/571552367.db2.gz LGSJHJSIRVIMSB-UHFFFAOYSA-N 1 2 507.612 3.263 40 0 KGABLO CC1(C)[C@H]2C[C@@H]1C(COC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)=CC2 ZINC000195541293 571563604 /nfs/dbraw/zinc/56/36/04/571563604.db2.gz HZFSWAOXKKNJDB-KAGYGMCKSA-N 1 2 502.599 3.382 40 0 KGABLO CCCCNc1nc2c(c[nH+]1)c(-c1ccc(S(=O)(=O)N3CCOCC3)cc1)nn2C1CCC(O)CC1 ZINC000204268678 571569433 /nfs/dbraw/zinc/56/94/33/571569433.db2.gz KAAPXWSYROPAEL-UHFFFAOYSA-N 1 2 514.652 3.202 40 0 KGABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 ZINC000216471256 571596651 /nfs/dbraw/zinc/59/66/51/571596651.db2.gz NYSMGABSNACZHR-UHFFFAOYSA-N 1 2 517.449 3.493 40 0 KGABLO CCN(c1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000216515226 571597169 /nfs/dbraw/zinc/59/71/69/571597169.db2.gz LIFVVPOQUFFKPG-UHFFFAOYSA-N 1 2 537.638 3.354 40 0 KGABLO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)cc1 ZINC000216515932 571597200 /nfs/dbraw/zinc/59/72/00/571597200.db2.gz RHVQLEVQSYWTMR-UHFFFAOYSA-N 1 2 537.638 3.272 40 0 KGABLO Cc1c(Cl)cccc1N(CCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000222738330 571391702 /nfs/dbraw/zinc/39/17/02/571391702.db2.gz NGHATMXEAZSABU-UHFFFAOYSA-N 1 2 508.040 3.268 40 0 KGABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000222868258 571407685 /nfs/dbraw/zinc/40/76/85/571407685.db2.gz HLJAKNHWNDEYAL-QFIPXVFZSA-N 1 2 616.687 3.010 40 0 KGABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000222868301 571407701 /nfs/dbraw/zinc/40/77/01/571407701.db2.gz HLJAKNHWNDEYAL-JOCHJYFZSA-N 1 2 616.687 3.010 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223022195 571422635 /nfs/dbraw/zinc/42/26/35/571422635.db2.gz GDFMPWKVXGVONA-HKBQPEDESA-N 1 2 606.789 3.006 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223022251 571422632 /nfs/dbraw/zinc/42/26/32/571422632.db2.gz GDFMPWKVXGVONA-WJOKGBTCSA-N 1 2 606.789 3.006 40 0 KGABLO O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223026876 571423074 /nfs/dbraw/zinc/42/30/74/571423074.db2.gz QEVSFWGQTICFEC-XIFFEERXSA-N 1 2 632.827 3.492 40 0 KGABLO O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223026938 571423032 /nfs/dbraw/zinc/42/30/32/571423032.db2.gz QEVSFWGQTICFEC-MGBGTMOVSA-N 1 2 632.827 3.492 40 0 KGABLO COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000223035590 571424069 /nfs/dbraw/zinc/42/40/69/571424069.db2.gz ZRCYBUXIWXDIPY-NDEPHWFRSA-N 1 2 545.680 3.335 40 0 KGABLO COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000223035645 571424008 /nfs/dbraw/zinc/42/40/08/571424008.db2.gz ZRCYBUXIWXDIPY-MUUNZHRXSA-N 1 2 545.680 3.335 40 0 KGABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223040521 571424859 /nfs/dbraw/zinc/42/48/59/571424859.db2.gz ZZQXSISQCKXNAJ-YTTGMZPUSA-N 1 2 618.800 3.148 40 0 KGABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223040572 571424836 /nfs/dbraw/zinc/42/48/36/571424836.db2.gz ZZQXSISQCKXNAJ-JGCGQSQUSA-N 1 2 618.800 3.148 40 0 KGABLO O=C(COc1ccccc1)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223077425 571428638 /nfs/dbraw/zinc/42/86/38/571428638.db2.gz SRRJJSPZGDXSBU-NDEPHWFRSA-N 1 2 501.627 3.154 40 0 KGABLO O=C(COc1ccccc1)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223077493 571428669 /nfs/dbraw/zinc/42/86/69/571428669.db2.gz SRRJJSPZGDXSBU-MUUNZHRXSA-N 1 2 501.627 3.154 40 0 KGABLO CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1)Cc1ccccc1 ZINC000223086001 571429446 /nfs/dbraw/zinc/42/94/46/571429446.db2.gz KWHBXDNNGXVQMA-PMERELPUSA-N 1 2 627.207 3.190 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223166420 571439596 /nfs/dbraw/zinc/43/95/96/571439596.db2.gz QCSRCPXEKJHYPC-HKBQPEDESA-N 1 2 624.779 3.145 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223166477 571439598 /nfs/dbraw/zinc/43/95/98/571439598.db2.gz QCSRCPXEKJHYPC-WJOKGBTCSA-N 1 2 624.779 3.145 40 0 KGABLO Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1I ZINC000223170657 571440166 /nfs/dbraw/zinc/44/01/66/571440166.db2.gz MUMDWSXEUNECML-WOJBJXKFSA-N 1 2 525.460 3.326 40 0 KGABLO Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1I ZINC000223170724 571440175 /nfs/dbraw/zinc/44/01/75/571440175.db2.gz MUMDWSXEUNECML-UXHICEINSA-N 1 2 525.460 3.326 40 0 KGABLO Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1I ZINC000223170782 571440217 /nfs/dbraw/zinc/44/02/17/571440217.db2.gz MUMDWSXEUNECML-VQTJNVASSA-N 1 2 525.460 3.326 40 0 KGABLO Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1I ZINC000223170838 571440214 /nfs/dbraw/zinc/44/02/14/571440214.db2.gz MUMDWSXEUNECML-PMACEKPBSA-N 1 2 525.460 3.326 40 0 KGABLO COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000223179646 571441548 /nfs/dbraw/zinc/44/15/48/571441548.db2.gz MGOBRXAWSXDUHE-NDEPHWFRSA-N 1 2 563.670 3.474 40 0 KGABLO COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000223179702 571441476 /nfs/dbraw/zinc/44/14/76/571441476.db2.gz MGOBRXAWSXDUHE-MUUNZHRXSA-N 1 2 563.670 3.474 40 0 KGABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223184287 571442089 /nfs/dbraw/zinc/44/20/89/571442089.db2.gz KRTLXJFIIYWXHE-YTTGMZPUSA-N 1 2 636.790 3.288 40 0 KGABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223184344 571442005 /nfs/dbraw/zinc/44/20/05/571442005.db2.gz KRTLXJFIIYWXHE-JGCGQSQUSA-N 1 2 636.790 3.288 40 0 KGABLO COc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1N1C(=O)CCC1=O ZINC000223202857 571444323 /nfs/dbraw/zinc/44/43/23/571444323.db2.gz GOSUJXPHNGYXHD-UHFFFAOYSA-N 1 2 519.623 3.445 40 0 KGABLO COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223207969 571445159 /nfs/dbraw/zinc/44/51/59/571445159.db2.gz FRYGBNWVSGZLBQ-JWQCQUIFSA-N 1 2 505.644 3.354 40 0 KGABLO COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223208030 571445301 /nfs/dbraw/zinc/44/53/01/571445301.db2.gz FRYGBNWVSGZLBQ-RPBOFIJWSA-N 1 2 505.644 3.354 40 0 KGABLO COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223208088 571445241 /nfs/dbraw/zinc/44/52/41/571445241.db2.gz FRYGBNWVSGZLBQ-LOSJGSFVSA-N 1 2 505.644 3.354 40 0 KGABLO COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223208141 571445270 /nfs/dbraw/zinc/44/52/70/571445270.db2.gz FRYGBNWVSGZLBQ-DQEYMECFSA-N 1 2 505.644 3.354 40 0 KGABLO COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1 ZINC000223208226 571445250 /nfs/dbraw/zinc/44/52/50/571445250.db2.gz XKUGSGRFWDDRBJ-JWQCQUIFSA-N 1 2 505.644 3.354 40 0 KGABLO COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1 ZINC000223208278 571445288 /nfs/dbraw/zinc/44/52/88/571445288.db2.gz XKUGSGRFWDDRBJ-RPBOFIJWSA-N 1 2 505.644 3.354 40 0 KGABLO COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1 ZINC000223208332 571445257 /nfs/dbraw/zinc/44/52/57/571445257.db2.gz XKUGSGRFWDDRBJ-LOSJGSFVSA-N 1 2 505.644 3.354 40 0 KGABLO COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c1 ZINC000223208379 571445268 /nfs/dbraw/zinc/44/52/68/571445268.db2.gz XKUGSGRFWDDRBJ-DQEYMECFSA-N 1 2 505.644 3.354 40 0 KGABLO COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223208464 571445281 /nfs/dbraw/zinc/44/52/81/571445281.db2.gz XTDRMFDFYQPLCQ-JWQCQUIFSA-N 1 2 505.644 3.354 40 0 KGABLO COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223208512 571445272 /nfs/dbraw/zinc/44/52/72/571445272.db2.gz XTDRMFDFYQPLCQ-RPBOFIJWSA-N 1 2 505.644 3.354 40 0 KGABLO O=C(Cc1ccccc1)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223208533 571445238 /nfs/dbraw/zinc/44/52/38/571445238.db2.gz RWIIRKGCBMVNJB-NDEPHWFRSA-N 1 2 503.618 3.457 40 0 KGABLO COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223208563 571445264 /nfs/dbraw/zinc/44/52/64/571445264.db2.gz XTDRMFDFYQPLCQ-LOSJGSFVSA-N 1 2 505.644 3.354 40 0 KGABLO O=C(Cc1ccccc1)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223208598 571445355 /nfs/dbraw/zinc/44/53/55/571445355.db2.gz RWIIRKGCBMVNJB-MUUNZHRXSA-N 1 2 503.618 3.457 40 0 KGABLO COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000223208617 571445363 /nfs/dbraw/zinc/44/53/63/571445363.db2.gz XTDRMFDFYQPLCQ-DQEYMECFSA-N 1 2 505.644 3.354 40 0 KGABLO O=C(COc1ccccc1)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223220192 571446905 /nfs/dbraw/zinc/44/69/05/571446905.db2.gz AVNBEIZMKFFDBT-NDEPHWFRSA-N 1 2 519.617 3.293 40 0 KGABLO O=C(COc1ccccc1)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223220260 571446888 /nfs/dbraw/zinc/44/68/88/571446888.db2.gz AVNBEIZMKFFDBT-MUUNZHRXSA-N 1 2 519.617 3.293 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223236681 571448851 /nfs/dbraw/zinc/44/88/51/571448851.db2.gz MKBWKPLOKQQRIZ-YTTGMZPUSA-N 1 2 636.815 3.015 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223236736 571448859 /nfs/dbraw/zinc/44/88/59/571448859.db2.gz MKBWKPLOKQQRIZ-JGCGQSQUSA-N 1 2 636.815 3.015 40 0 KGABLO COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223249828 571450654 /nfs/dbraw/zinc/45/06/54/571450654.db2.gz WNJKIUDEDDPXSC-LJAQVGFWSA-N 1 2 575.706 3.343 40 0 KGABLO COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223249884 571450663 /nfs/dbraw/zinc/45/06/63/571450663.db2.gz WNJKIUDEDDPXSC-GDLZYMKVSA-N 1 2 575.706 3.343 40 0 KGABLO COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223254153 571451302 /nfs/dbraw/zinc/45/13/02/571451302.db2.gz XHRGDMMEFWJDAM-XIFFEERXSA-N 1 2 648.826 3.157 40 0 KGABLO COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223254208 571451289 /nfs/dbraw/zinc/45/12/89/571451289.db2.gz XHRGDMMEFWJDAM-MGBGTMOVSA-N 1 2 648.826 3.157 40 0 KGABLO COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223279117 571454125 /nfs/dbraw/zinc/45/41/25/571454125.db2.gz RWYBZWDKGVZOAR-LJAQVGFWSA-N 1 2 515.654 3.326 40 0 KGABLO COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223279178 571454066 /nfs/dbraw/zinc/45/40/66/571454066.db2.gz RWYBZWDKGVZOAR-GDLZYMKVSA-N 1 2 515.654 3.326 40 0 KGABLO COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223292225 571455999 /nfs/dbraw/zinc/45/59/99/571455999.db2.gz AREINGGXJGSFFY-LJAQVGFWSA-N 1 2 531.653 3.163 40 0 KGABLO COc1ccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223292278 571455985 /nfs/dbraw/zinc/45/59/85/571455985.db2.gz AREINGGXJGSFFY-GDLZYMKVSA-N 1 2 531.653 3.163 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223310259 571459011 /nfs/dbraw/zinc/45/90/11/571459011.db2.gz RPYRTIZUIHTSCF-WJOKGBTCSA-N 1 2 592.762 3.136 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223310317 571459019 /nfs/dbraw/zinc/45/90/19/571459019.db2.gz RPYRTIZUIHTSCF-HKBQPEDESA-N 1 2 592.762 3.136 40 0 KGABLO COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1OC ZINC000223324545 571460570 /nfs/dbraw/zinc/46/05/70/571460570.db2.gz BGQNIVDCURQAGL-SSEXGKCCSA-N 1 2 531.653 3.465 40 0 KGABLO COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1OC ZINC000223324601 571460607 /nfs/dbraw/zinc/46/06/07/571460607.db2.gz BGQNIVDCURQAGL-PMERELPUSA-N 1 2 531.653 3.465 40 0 KGABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N(Cc1ccccc1)[C@@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223328908 571461187 /nfs/dbraw/zinc/46/11/87/571461187.db2.gz RUBNLRMFEHZCFG-JGCGQSQUSA-N 1 2 604.773 3.278 40 0 KGABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N(Cc1ccccc1)[C@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223328962 571461264 /nfs/dbraw/zinc/46/12/64/571461264.db2.gz RUBNLRMFEHZCFG-YTTGMZPUSA-N 1 2 604.773 3.278 40 0 KGABLO CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1)Cc1ccccc1 ZINC000223376507 571467714 /nfs/dbraw/zinc/46/77/14/571467714.db2.gz YZMJSPWCNYAHKM-SSEXGKCCSA-N 1 2 613.180 3.320 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223452418 571478739 /nfs/dbraw/zinc/47/87/39/571478739.db2.gz IYKHNDOBQQATCU-WJOKGBTCSA-N 1 2 610.752 3.275 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223452485 571478726 /nfs/dbraw/zinc/47/87/26/571478726.db2.gz IYKHNDOBQQATCU-HKBQPEDESA-N 1 2 610.752 3.275 40 0 KGABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223466948 571481536 /nfs/dbraw/zinc/48/15/36/571481536.db2.gz WIEVBXWOTXGULE-JGCGQSQUSA-N 1 2 622.763 3.418 40 0 KGABLO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N(Cc1ccc(F)cc1)[C@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223467005 571481542 /nfs/dbraw/zinc/48/15/42/571481542.db2.gz WIEVBXWOTXGULE-YTTGMZPUSA-N 1 2 622.763 3.418 40 0 KGABLO O=C(COc1ccccc1)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223505806 571488791 /nfs/dbraw/zinc/48/87/91/571488791.db2.gz HNNLXXJRDBVLMM-MUUNZHRXSA-N 1 2 505.590 3.423 40 0 KGABLO O=C(COc1ccccc1)N(Cc1ccc(F)cc1)[C@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223505843 571488817 /nfs/dbraw/zinc/48/88/17/571488817.db2.gz HNNLXXJRDBVLMM-NDEPHWFRSA-N 1 2 505.590 3.423 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223520879 571492822 /nfs/dbraw/zinc/49/28/22/571492822.db2.gz KIOMMOGTXXAOFC-JGCGQSQUSA-N 1 2 622.788 3.145 40 0 KGABLO CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223520935 571492835 /nfs/dbraw/zinc/49/28/35/571492835.db2.gz KIOMMOGTXXAOFC-YTTGMZPUSA-N 1 2 622.788 3.145 40 0 KGABLO COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223532636 571496097 /nfs/dbraw/zinc/49/60/97/571496097.db2.gz PPWIKBLCZDAFJF-WJOKGBTCSA-N 1 2 561.679 3.473 40 0 KGABLO COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223532685 571496200 /nfs/dbraw/zinc/49/62/00/571496200.db2.gz PPWIKBLCZDAFJF-HKBQPEDESA-N 1 2 561.679 3.473 40 0 KGABLO COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223536338 571497018 /nfs/dbraw/zinc/49/70/18/571497018.db2.gz WKARXNDMOMSFKX-MGBGTMOVSA-N 1 2 634.799 3.287 40 0 KGABLO COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223536399 571497044 /nfs/dbraw/zinc/49/70/44/571497044.db2.gz WKARXNDMOMSFKX-XIFFEERXSA-N 1 2 634.799 3.287 40 0 KGABLO COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223561728 571502277 /nfs/dbraw/zinc/50/22/77/571502277.db2.gz JZJPWBSZGGMORF-GDLZYMKVSA-N 1 2 501.627 3.456 40 0 KGABLO COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223561787 571502296 /nfs/dbraw/zinc/50/22/96/571502296.db2.gz JZJPWBSZGGMORF-LJAQVGFWSA-N 1 2 501.627 3.456 40 0 KGABLO COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223574991 571505800 /nfs/dbraw/zinc/50/58/00/571505800.db2.gz XEZDMIVJTWTDPB-GDLZYMKVSA-N 1 2 517.626 3.293 40 0 KGABLO COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223575048 571505810 /nfs/dbraw/zinc/50/58/10/571505810.db2.gz XEZDMIVJTWTDPB-LJAQVGFWSA-N 1 2 517.626 3.293 40 0 KGABLO COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CC[NH+](C)CC4)c3)s2)cc1 ZINC000223916137 571574749 /nfs/dbraw/zinc/57/47/49/571574749.db2.gz WIMMKGNRSDOKSW-UHFFFAOYSA-N 1 2 508.025 3.056 40 0 KGABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1nnc(SCc2ccccc2)s1 ZINC000224256207 571507719 /nfs/dbraw/zinc/50/77/19/571507719.db2.gz TVBKFNXGHAKGOP-UHFFFAOYSA-N 1 2 503.675 3.327 40 0 KGABLO CSc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1NC(=O)C(C)C ZINC000224531918 571567730 /nfs/dbraw/zinc/56/77/30/571567730.db2.gz QOAMLMBGVMFYRM-UHFFFAOYSA-N 1 2 540.733 3.048 40 0 KGABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O ZINC000224762400 571614793 /nfs/dbraw/zinc/61/47/93/571614793.db2.gz MNGHBPOOUAHQOQ-UHFFFAOYSA-N 1 2 555.628 3.487 40 0 KGABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1CN(C)S(=O)(=O)c1ccccc1 ZINC000224773189 571615758 /nfs/dbraw/zinc/61/57/58/571615758.db2.gz PAVXBOFPUYIXMP-UHFFFAOYSA-N 1 2 537.638 3.203 40 0 KGABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)CC1 ZINC000224868201 571624888 /nfs/dbraw/zinc/62/48/88/571624888.db2.gz HZNJVBBAOKOXIZ-UHFFFAOYSA-N 1 2 503.675 3.160 40 0 KGABLO Cc1ccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000224899029 571628039 /nfs/dbraw/zinc/62/80/39/571628039.db2.gz DGIDUFDPAZACCW-UHFFFAOYSA-N 1 2 557.138 3.078 40 0 KGABLO Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c(I)c1 ZINC000225029062 571640440 /nfs/dbraw/zinc/64/04/40/571640440.db2.gz VURNTJSKQBJFEZ-UHFFFAOYSA-N 1 2 513.401 3.096 40 0 KGABLO CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CC[NH+](C)CC4)c3)ccc21 ZINC000225169457 571654126 /nfs/dbraw/zinc/65/41/26/571654126.db2.gz UCAICMURVVSCRG-UHFFFAOYSA-N 1 2 509.053 3.486 40 0 KGABLO CC(C)n1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3Cl)ccc21 ZINC000225169557 571654098 /nfs/dbraw/zinc/65/40/98/571654098.db2.gz MLRJNCWALLIMAU-UHFFFAOYSA-N 1 2 509.053 3.486 40 0 KGABLO CN1[C@@H]2CC[N@@H+](Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCc2ccccc21 ZINC000225439748 560042765 /nfs/dbraw/zinc/04/27/65/560042765.db2.gz ZCUOTWCJNWTVCR-PWWKTKHKSA-N 1 2 500.565 3.448 40 0 biogenic,in-vitro KGABLO CN1[C@@H]2CC[N@H+](Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCc2ccccc21 ZINC000225439748 560042763 /nfs/dbraw/zinc/04/27/63/560042763.db2.gz ZCUOTWCJNWTVCR-PWWKTKHKSA-N 1 2 500.565 3.448 40 0 biogenic,in-vitro KGABLO COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3Cl)s2)cc1 ZINC000225450233 571822325 /nfs/dbraw/zinc/82/23/25/571822325.db2.gz LBBTTXQJPYJKRI-UHFFFAOYSA-N 1 2 508.025 3.056 40 0 KGABLO O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)s1)c1ccc(Cl)cc1Cl ZINC000225507241 571878185 /nfs/dbraw/zinc/87/81/85/571878185.db2.gz ZBCOBJNJNFDJQX-UHFFFAOYSA-N 1 2 542.470 3.408 40 0 KGABLO Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000225751665 572061096 /nfs/dbraw/zinc/06/10/96/572061096.db2.gz IPIQUFXILQAFBA-UHFFFAOYSA-N 1 2 572.734 3.157 40 0 KGABLO O=c1sc2cc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)ccc2n1Cc1ccccc1 ZINC000225752168 572061118 /nfs/dbraw/zinc/06/11/18/572061118.db2.gz CWPFSBDGGWYFDE-UHFFFAOYSA-N 1 2 509.653 3.422 40 0 KGABLO O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000225839842 572075344 /nfs/dbraw/zinc/07/53/44/572075344.db2.gz YOWOIZQREUAHOI-UHFFFAOYSA-N 1 2 546.365 3.347 40 0 KGABLO COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1OC ZINC000225882717 572080285 /nfs/dbraw/zinc/08/02/85/572080285.db2.gz MACUOMKYNUEXHA-ULJHMMPZSA-N 1 2 505.571 3.216 40 0 KGABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1 ZINC000225904830 572080784 /nfs/dbraw/zinc/08/07/84/572080784.db2.gz VKPYYUYTLKKLRZ-UHFFFAOYSA-N 1 2 529.714 3.221 40 0 KGABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1 ZINC000225904938 572080871 /nfs/dbraw/zinc/08/08/71/572080871.db2.gz FEUWSOPIWFMZSZ-UHFFFAOYSA-N 1 2 501.660 3.136 40 0 KGABLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000229935345 572171036 /nfs/dbraw/zinc/17/10/36/572171036.db2.gz NKNSJRNLYOTINT-DVAKJLRASA-N 1 2 504.564 3.124 40 0 KGABLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230209 572207989 /nfs/dbraw/zinc/20/79/89/572207989.db2.gz NKNSJRNLYOTINT-OJXRJRMYSA-N 1 2 504.564 3.124 40 0 KGABLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230210 572208064 /nfs/dbraw/zinc/20/80/64/572208064.db2.gz NKNSJRNLYOTINT-QSGNWFJVSA-N 1 2 504.564 3.124 40 0 KGABLO COc1cccc(C[N@H+]2CCN3C(=O)c4ccc(-c5ccccc5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)c1 ZINC000253394184 572283759 /nfs/dbraw/zinc/28/37/59/572283759.db2.gz ASETYAHCIBBJQE-QYEAGPHUSA-N 1 2 585.701 3.496 40 0 KGABLO COc1cccc(C[N@@H+]2CCN3C(=O)c4ccc(-c5ccccc5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)c1 ZINC000253394184 572283758 /nfs/dbraw/zinc/28/37/58/572283758.db2.gz ASETYAHCIBBJQE-QYEAGPHUSA-N 1 2 585.701 3.496 40 0 KGABLO Cc1noc(C)c1C[N@H+]1CCN2C(=O)c3ccc(-c4ccccc4)cc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3 ZINC000253395715 572283937 /nfs/dbraw/zinc/28/39/37/572283937.db2.gz CGTSHQQODDLXNA-CGQUYWBPSA-N 1 2 574.678 3.092 40 0 KGABLO Cc1noc(C)c1C[N@@H+]1CCN2C(=O)c3ccc(-c4ccccc4)cc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3 ZINC000253395715 572283936 /nfs/dbraw/zinc/28/39/36/572283936.db2.gz CGTSHQQODDLXNA-CGQUYWBPSA-N 1 2 574.678 3.092 40 0 KGABLO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2cc(-c3ccccc3)no2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3ccccc3F)ccc21 ZINC000253398255 572284559 /nfs/dbraw/zinc/28/45/59/572284559.db2.gz GTRISEVLELRWNA-PLUSWFGESA-N 1 2 623.703 3.184 40 0 KGABLO O=S1(=O)NC[C@H](O)C[N@H+](Cc2cc(-c3ccccc3)no2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3ccccc3F)ccc21 ZINC000253398255 572284558 /nfs/dbraw/zinc/28/45/58/572284558.db2.gz GTRISEVLELRWNA-PLUSWFGESA-N 1 2 623.703 3.184 40 0 KGABLO CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253398656 572284478 /nfs/dbraw/zinc/28/44/78/572284478.db2.gz HHDUCCFUOGYVCM-LFNVBFKESA-N 1 2 620.747 3.109 40 0 KGABLO CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253398656 572284477 /nfs/dbraw/zinc/28/44/77/572284477.db2.gz HHDUCCFUOGYVCM-LFNVBFKESA-N 1 2 620.747 3.109 40 0 KGABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccc(F)cc1)CC2=O)N1CCOCC1 ZINC000253398824 572284553 /nfs/dbraw/zinc/28/45/53/572284553.db2.gz HPEYQBYTIBGMTF-QLOOJWSFSA-N 1 2 521.633 3.490 40 0 KGABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccc(F)cc1)CC2=O)N1CCOCC1 ZINC000253398824 572284551 /nfs/dbraw/zinc/28/45/51/572284551.db2.gz HPEYQBYTIBGMTF-QLOOJWSFSA-N 1 2 521.633 3.490 40 0 KGABLO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2cccc(Cl)c2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3ccccc3F)ccc21 ZINC000253399049 572284639 /nfs/dbraw/zinc/28/46/39/572284639.db2.gz IBCXSLPLHQTJMX-OLAVNICZSA-N 1 2 591.101 3.182 40 0 KGABLO O=S1(=O)NC[C@H](O)C[N@H+](Cc2cccc(Cl)c2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3ccccc3F)ccc21 ZINC000253399049 572284637 /nfs/dbraw/zinc/28/46/37/572284637.db2.gz IBCXSLPLHQTJMX-OLAVNICZSA-N 1 2 591.101 3.182 40 0 KGABLO O=C1NC[C@H]2O[C@@H](CC[C@H]2n2cc(CN3CCOCC3)nn2)CCOc2ccccc2C(=O)N2CC[N@H+](Cc3ccc(C(F)(F)F)cc3)C[C@@H]12 ZINC000253399440 572284847 /nfs/dbraw/zinc/28/48/47/572284847.db2.gz JHPHKLLXARHJQY-AUXUOOQGSA-N 1 2 697.759 3.143 40 0 KGABLO O=C1NC[C@H]2O[C@@H](CC[C@H]2n2cc(CN3CCOCC3)nn2)CCOc2ccccc2C(=O)N2CC[N@@H+](Cc3ccc(C(F)(F)F)cc3)C[C@@H]12 ZINC000253399440 572284845 /nfs/dbraw/zinc/28/48/45/572284845.db2.gz JHPHKLLXARHJQY-AUXUOOQGSA-N 1 2 697.759 3.143 40 0 KGABLO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@@H+](Cc5ccc(C(F)(F)F)cc5)CCN4C3=O)O2)cn1 ZINC000253400114 572284995 /nfs/dbraw/zinc/28/49/95/572284995.db2.gz KRDIYANOCXKWNT-KEQINOFFSA-N 1 2 627.664 3.240 40 0 KGABLO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@H+](Cc5ccc(C(F)(F)F)cc5)CCN4C3=O)O2)cn1 ZINC000253400114 572284994 /nfs/dbraw/zinc/28/49/94/572284994.db2.gz KRDIYANOCXKWNT-KEQINOFFSA-N 1 2 627.664 3.240 40 0 KGABLO CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4cccs4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253400123 572285005 /nfs/dbraw/zinc/28/50/05/572285005.db2.gz KRJUVOBQEYCIPO-SDBGCZOPSA-N 1 2 582.767 3.442 40 0 KGABLO CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4cccs4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253400123 572285004 /nfs/dbraw/zinc/28/50/04/572285004.db2.gz KRJUVOBQEYCIPO-SDBGCZOPSA-N 1 2 582.767 3.442 40 0 KGABLO O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4cccc(Cl)c4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 ZINC000253401799 572285405 /nfs/dbraw/zinc/28/54/05/572285405.db2.gz NMZLCVFPROAUPC-RKDXIHMYSA-N 1 2 625.166 3.024 40 0 KGABLO O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4cccc(Cl)c4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 ZINC000253401799 572285403 /nfs/dbraw/zinc/28/54/03/572285403.db2.gz NMZLCVFPROAUPC-RKDXIHMYSA-N 1 2 625.166 3.024 40 0 KGABLO COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@@H+](Cc5ccc(C(F)(F)F)cc5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253401939 572285278 /nfs/dbraw/zinc/28/52/78/572285278.db2.gz NTLXGYNEUTVBKT-DXLYGPJMSA-N 1 2 642.679 3.458 40 0 KGABLO COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@H+](Cc5ccc(C(F)(F)F)cc5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253401939 572285277 /nfs/dbraw/zinc/28/52/77/572285277.db2.gz NTLXGYNEUTVBKT-DXLYGPJMSA-N 1 2 642.679 3.458 40 0 KGABLO COc1cccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)c1 ZINC000253402775 572285455 /nfs/dbraw/zinc/28/54/55/572285455.db2.gz ORFLRFWTEOALDZ-BJBOMGFNSA-N 1 2 606.764 3.389 40 0 KGABLO COc1cccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)c1 ZINC000253402775 572285454 /nfs/dbraw/zinc/28/54/54/572285454.db2.gz ORFLRFWTEOALDZ-BJBOMGFNSA-N 1 2 606.764 3.389 40 0 KGABLO CC(=O)Nc1ccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253402793 572285537 /nfs/dbraw/zinc/28/55/37/572285537.db2.gz OTFXSUPIEWSYMA-CLWAWUJFSA-N 1 2 633.790 3.339 40 0 KGABLO CC(=O)Nc1ccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253402793 572285535 /nfs/dbraw/zinc/28/55/35/572285535.db2.gz OTFXSUPIEWSYMA-CLWAWUJFSA-N 1 2 633.790 3.339 40 0 KGABLO O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccc(OC(F)(F)F)cc4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 ZINC000253402987 572285739 /nfs/dbraw/zinc/28/57/39/572285739.db2.gz PGEOJOAFYCOUSY-BJBOMGFNSA-N 1 2 674.717 3.270 40 0 KGABLO 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ZINC000257250566 572310988 /nfs/dbraw/zinc/31/09/88/572310988.db2.gz JNAVVBGRXTWEOD-GDLZYMKVSA-N 1 2 517.630 3.043 40 0 KGABLO Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCCN4CCCC4=O)cc3)C2)c2cnccc2[nH+]1 ZINC000257250567 572311085 /nfs/dbraw/zinc/31/10/85/572311085.db2.gz JNAVVBGRXTWEOD-LJAQVGFWSA-N 1 2 517.630 3.043 40 0 KGABLO CC(=O)Nc1ccc2nc(NC(=O)C[NH+]3CCC4(CC3)CCC(C)(C)N(S(C)(=O)=O)C4)sc2c1 ZINC000257257596 572311733 /nfs/dbraw/zinc/31/17/33/572311733.db2.gz KQHZPIDBEZUMDM-UHFFFAOYSA-N 1 2 507.682 3.109 40 0 KGABLO CC(C)c1[nH+]c2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2 ZINC000257267502 572312671 /nfs/dbraw/zinc/31/26/71/572312671.db2.gz MHOHMNPMPNQMJH-LYZGTLIUSA-N 1 2 561.691 3.018 40 0 KGABLO CC(C)c1[nH+]c2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1ncnc3N)CO2 ZINC000257276899 572313525 /nfs/dbraw/zinc/31/35/25/572313525.db2.gz NVOZMQAFAAVWKV-SKCUWOTOSA-N 1 2 546.676 3.436 40 0 KGABLO CCn1cc[nH+]c1CN1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257303797 572316141 /nfs/dbraw/zinc/31/61/41/572316141.db2.gz SITIJTBPXZFCNC-AREMUKBSSA-N 1 2 505.059 3.197 40 0 KGABLO CCn1cc[nH+]c1CN1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257303798 572316186 /nfs/dbraw/zinc/31/61/86/572316186.db2.gz SITIJTBPXZFCNC-SANMLTNESA-N 1 2 505.059 3.197 40 0 KGABLO Cc1nn(C)cc1C[N@H+]1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257310324 572316878 /nfs/dbraw/zinc/31/68/78/572316878.db2.gz UEQLEIZFFBJGRG-AREMUKBSSA-N 1 2 505.059 3.022 40 0 KGABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257310324 572316876 /nfs/dbraw/zinc/31/68/76/572316876.db2.gz UEQLEIZFFBJGRG-AREMUKBSSA-N 1 2 505.059 3.022 40 0 KGABLO Cc1nn(C)cc1C[N@H+]1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257310325 572316889 /nfs/dbraw/zinc/31/68/89/572316889.db2.gz UEQLEIZFFBJGRG-SANMLTNESA-N 1 2 505.059 3.022 40 0 KGABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 ZINC000257310325 572316888 /nfs/dbraw/zinc/31/68/88/572316888.db2.gz UEQLEIZFFBJGRG-SANMLTNESA-N 1 2 505.059 3.022 40 0 KGABLO Cn1c2ccc(NC(=O)C[NH+]3CCC4(CC3)CCC(C)(C)N(S(=O)(=O)c3cccc(F)c3)C4)cc2n(C)c1=O ZINC000257312703 572317167 /nfs/dbraw/zinc/31/71/67/572317167.db2.gz UPFHCKFNFVNQTD-UHFFFAOYSA-N 1 2 557.692 3.300 40 0 KGABLO CC(C)c1[nH+]c2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@H](n1cnc3c1nc(N)nc3N)[C@@](C)(O)CO2 ZINC000257318000 572317543 /nfs/dbraw/zinc/31/75/43/572317543.db2.gz VMCADXNCCHGGMW-KMRXNPHXSA-N 1 2 561.691 3.018 40 0 KGABLO CCn1c2ccc(NC(=O)C[NH+]3CCC4(CC3)CN(S(=O)(=O)CC(C)C)CC(C)(C)C4)cc2oc1=O ZINC000257321629 572318060 /nfs/dbraw/zinc/31/80/60/572318060.db2.gz WCKVIGQMNXIRIY-UHFFFAOYSA-N 1 2 520.696 3.353 40 0 KGABLO Cc1ccc(S(=O)(=O)N2C[C@@]3(CCC[N@@H+](CC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)C3)OC[C@@H]2CC(C)C)cc1 ZINC000257325041 572318326 /nfs/dbraw/zinc/31/83/26/572318326.db2.gz WREWPQMVKMNGGF-NGQVCNFZSA-N 1 2 583.755 3.094 40 0 KGABLO Cc1ccc(S(=O)(=O)N2C[C@@]3(CCC[N@H+](CC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)C3)OC[C@@H]2CC(C)C)cc1 ZINC000257325041 572318325 /nfs/dbraw/zinc/31/83/25/572318325.db2.gz WREWPQMVKMNGGF-NGQVCNFZSA-N 1 2 583.755 3.094 40 0 KGABLO Cc1ccc(S(=O)(=O)N2C[C@]3(CCC[N@@H+](CC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)C3)OC[C@@H]2CC(C)C)cc1 ZINC000257325042 572318315 /nfs/dbraw/zinc/31/83/15/572318315.db2.gz WREWPQMVKMNGGF-QABMSTFYSA-N 1 2 583.755 3.094 40 0 KGABLO Cc1ccc(S(=O)(=O)N2C[C@]3(CCC[N@H+](CC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)C3)OC[C@@H]2CC(C)C)cc1 ZINC000257325042 572318314 /nfs/dbraw/zinc/31/83/14/572318314.db2.gz WREWPQMVKMNGGF-QABMSTFYSA-N 1 2 583.755 3.094 40 0 KGABLO Cn1c2ccc(NC(=O)C[NH+]3CCC4(CN(S(=O)(=O)c5cccc(Cl)c5)C(C)(C)C4)CC3)cc2n(C)c1=O ZINC000257325540 572318278 /nfs/dbraw/zinc/31/82/78/572318278.db2.gz WTJWJRDHBAFXFY-UHFFFAOYSA-N 1 2 560.120 3.424 40 0 KGABLO Cc1ccc(S(=O)(=O)N2CC3(CC[NH+](CC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)CC3)OC[C@H]2Cc2ccccc2)cc1 ZINC000257327011 572318499 /nfs/dbraw/zinc/31/84/99/572318499.db2.gz WZMHBQNHHCLOGM-HHHXNRCGSA-N 1 2 617.772 3.291 40 0 KGABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C[C@@H]1Oc1ccccc1 ZINC000257332608 572319073 /nfs/dbraw/zinc/31/90/73/572319073.db2.gz XYACKIROFKKOAN-XCZPVHLTSA-N 1 2 545.702 3.111 40 0 KGABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C[C@@H]1Oc1ccccc1 ZINC000257332608 572319071 /nfs/dbraw/zinc/31/90/71/572319071.db2.gz XYACKIROFKKOAN-XCZPVHLTSA-N 1 2 545.702 3.111 40 0 KGABLO COc1ccccc1[C@@H]1CN(C(=O)c2cccc(OCC[NH+]3CCOCC3)c2)C[C@]12CCCCC(=O)N2 ZINC000257335536 572319324 /nfs/dbraw/zinc/31/93/24/572319324.db2.gz YKPHQQOZSTYLND-ABYGYWHVSA-N 1 2 507.631 3.075 40 0 KGABLO CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1)Cc1ccccc1 ZINC000260719638 572323636 /nfs/dbraw/zinc/32/36/36/572323636.db2.gz KWHBXDNNGXVQMA-SSEXGKCCSA-N 1 2 627.207 3.190 40 0 KGABLO CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1)Cc1ccccc1 ZINC000260726530 572323986 /nfs/dbraw/zinc/32/39/86/572323986.db2.gz YZMJSPWCNYAHKM-PMERELPUSA-N 1 2 613.180 3.320 40 0 KGABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(I)ccc1OC(C)=O ZINC000261361921 572103692 /nfs/dbraw/zinc/10/36/92/572103692.db2.gz DHPFOZWQZYNONZ-FQEVSTJZSA-O 1 2 549.370 3.302 40 0 KGABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(I)ccc1OC(C)=O ZINC000261361922 572103834 /nfs/dbraw/zinc/10/38/34/572103834.db2.gz DHPFOZWQZYNONZ-HXUWFJFHSA-O 1 2 549.370 3.302 40 0 KGABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC(C)=O)cc1OC(C)=O ZINC000261362167 572104215 /nfs/dbraw/zinc/10/42/15/572104215.db2.gz HARBUJZLYXPQNG-DEOSSOPVSA-O 1 2 509.564 3.403 40 0 KGABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC(C)=O)cc1OC(C)=O ZINC000261362168 572104148 /nfs/dbraw/zinc/10/41/48/572104148.db2.gz HARBUJZLYXPQNG-XMMPIXPASA-O 1 2 509.564 3.403 40 0 KGABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC(C)=O)c(Br)c1 ZINC000261362406 572104162 /nfs/dbraw/zinc/10/41/62/572104162.db2.gz JSFUIISOSVHVDH-FQEVSTJZSA-O 1 2 502.370 3.460 40 0 KGABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC(C)=O)c(Br)c1 ZINC000261362407 572104281 /nfs/dbraw/zinc/10/42/81/572104281.db2.gz JSFUIISOSVHVDH-HXUWFJFHSA-O 1 2 502.370 3.460 40 0 KGABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(Br)c(OC(C)=O)c(OC(C)=O)c1 ZINC000261363635 572105747 /nfs/dbraw/zinc/10/57/47/572105747.db2.gz UVYWOAPGLHKFEA-JOCHJYFZSA-O 1 2 560.406 3.385 40 0 KGABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(Br)c(OC(C)=O)c(OC(C)=O)c1 ZINC000261363636 572105738 /nfs/dbraw/zinc/10/57/38/572105738.db2.gz UVYWOAPGLHKFEA-QFIPXVFZSA-O 1 2 560.406 3.385 40 0 KGABLO COc1cc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c(Br)cc1OC(C)=O ZINC000261364096 572106556 /nfs/dbraw/zinc/10/65/56/572106556.db2.gz JGCJJUQXTUPLFS-NRFANRHFSA-O 1 2 532.396 3.468 40 0 KGABLO COc1cc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c(Br)cc1OC(C)=O ZINC000261364097 572106403 /nfs/dbraw/zinc/10/64/03/572106403.db2.gz JGCJJUQXTUPLFS-OAQYLSRUSA-O 1 2 532.396 3.468 40 0 KGABLO CCC(=O)Oc1c(OC)cc([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC ZINC000261365885 572108588 /nfs/dbraw/zinc/10/85/88/572108588.db2.gz WADFQXCYRKGERB-DEOSSOPVSA-O 1 2 511.580 3.495 40 0 KGABLO CCC(=O)Oc1c(OC)cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC ZINC000261365886 572108409 /nfs/dbraw/zinc/10/84/09/572108409.db2.gz WADFQXCYRKGERB-XMMPIXPASA-O 1 2 511.580 3.495 40 0 KGABLO O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408526663 572157603 /nfs/dbraw/zinc/15/76/03/572157603.db2.gz BSXNTECMDZCDMA-UHFFFAOYSA-N 1 2 527.574 3.078 40 0 KGABLO O=C([C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408535825 572189840 /nfs/dbraw/zinc/18/98/40/572189840.db2.gz WZMQOTUVBKREOY-GOSISDBHSA-N 1 2 540.469 3.467 40 0 KGABLO O=C([C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408535826 572189732 /nfs/dbraw/zinc/18/97/32/572189732.db2.gz WZMQOTUVBKREOY-SFHVURJKSA-N 1 2 540.469 3.467 40 0 KGABLO COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)cc1 ZINC000408549507 572232079 /nfs/dbraw/zinc/23/20/79/572232079.db2.gz ZBRWRMWQFDGWGY-UHFFFAOYSA-N 1 2 523.611 3.207 40 0 KGABLO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000408554189 572241742 /nfs/dbraw/zinc/24/17/42/572241742.db2.gz ZYTUZBUIRWEOBF-UHFFFAOYSA-N 1 2 565.692 3.310 40 0 KGABLO O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408555393 572242769 /nfs/dbraw/zinc/24/27/69/572242769.db2.gz ARWKEIGJYYQJGB-UHFFFAOYSA-N 1 2 521.639 3.314 40 0 KGABLO O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408556394 572243693 /nfs/dbraw/zinc/24/36/93/572243693.db2.gz IFOWPROWYJXNFX-DEOSSOPVSA-N 1 2 521.639 3.314 40 0 KGABLO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408556396 572243981 /nfs/dbraw/zinc/24/39/81/572243981.db2.gz IFOWPROWYJXNFX-XMMPIXPASA-N 1 2 521.639 3.314 40 0 KGABLO CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000408556964 572244484 /nfs/dbraw/zinc/24/44/84/572244484.db2.gz FNHODXRPVBIFPV-UHFFFAOYSA-N 1 2 550.077 3.213 40 0 KGABLO Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)c(C)c1 ZINC000408562252 572248588 /nfs/dbraw/zinc/24/85/88/572248588.db2.gz YMTIMZKPUAVXLL-HSZRJFAPSA-N 1 2 513.660 3.086 40 0 KGABLO Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)c(C)c1 ZINC000408562256 572248716 /nfs/dbraw/zinc/24/87/16/572248716.db2.gz YMTIMZKPUAVXLL-QHCPKHFHSA-N 1 2 513.660 3.086 40 0 KGABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)cc1Cl ZINC000408573644 572259050 /nfs/dbraw/zinc/25/90/50/572259050.db2.gz BZIUDTHQDSWVKD-IBGZPJMESA-N 1 2 509.994 3.422 40 0 KGABLO Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)cc1Cl ZINC000408573647 572259089 /nfs/dbraw/zinc/25/90/89/572259089.db2.gz BZIUDTHQDSWVKD-LJQANCHMSA-N 1 2 509.994 3.422 40 0 KGABLO CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408574901 572260029 /nfs/dbraw/zinc/26/00/29/572260029.db2.gz DPTXYBANYAGFFP-NRFANRHFSA-N 1 2 587.515 3.139 40 0 KGABLO CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000408574904 572260006 /nfs/dbraw/zinc/26/00/06/572260006.db2.gz DPTXYBANYAGFFP-OAQYLSRUSA-N 1 2 587.515 3.139 40 0 KGABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000408575547 572260597 /nfs/dbraw/zinc/26/05/97/572260597.db2.gz MIRZVNFOISUQCX-UHFFFAOYSA-N 1 2 509.628 3.431 40 0 KGABLO Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408576286 572261189 /nfs/dbraw/zinc/26/11/89/572261189.db2.gz GIAWSQSXNCNLCP-IBGZPJMESA-N 1 2 509.994 3.422 40 0 KGABLO Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408576290 572261107 /nfs/dbraw/zinc/26/11/07/572261107.db2.gz GIAWSQSXNCNLCP-LJQANCHMSA-N 1 2 509.994 3.422 40 0 KGABLO Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408577988 572262551 /nfs/dbraw/zinc/26/25/51/572262551.db2.gz JUINYNPYSSECPT-IBGZPJMESA-N 1 2 509.994 3.422 40 0 KGABLO Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408577990 572262548 /nfs/dbraw/zinc/26/25/48/572262548.db2.gz JUINYNPYSSECPT-LJQANCHMSA-N 1 2 509.994 3.422 40 0 KGABLO CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408578718 572263286 /nfs/dbraw/zinc/26/32/86/572263286.db2.gz LSAGAISFNFKWSU-JOCHJYFZSA-N 1 2 503.603 3.331 40 0 KGABLO CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1 ZINC000408578722 572263226 /nfs/dbraw/zinc/26/32/26/572263226.db2.gz LSAGAISFNFKWSU-QFIPXVFZSA-N 1 2 503.603 3.331 40 0 KGABLO Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c(C)c1 ZINC000408579803 572264013 /nfs/dbraw/zinc/26/40/13/572264013.db2.gz PCNIYRAELAQZLC-JOCHJYFZSA-N 1 2 503.603 3.385 40 0 KGABLO Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)c(C)c1 ZINC000408579804 572263998 /nfs/dbraw/zinc/26/39/98/572263998.db2.gz PCNIYRAELAQZLC-QFIPXVFZSA-N 1 2 503.603 3.385 40 0 KGABLO O=C(NCC[NH+]1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 ZINC000408580089 572264118 /nfs/dbraw/zinc/26/41/18/572264118.db2.gz QACUWLHEQABAES-INIZCTEOSA-N 1 2 505.402 3.047 40 0 KGABLO O=C(NCC[NH+]1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 ZINC000408580092 572264075 /nfs/dbraw/zinc/26/40/75/572264075.db2.gz QACUWLHEQABAES-MRXNPFEDSA-N 1 2 505.402 3.047 40 0 KGABLO O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1ccc(Br)cc1 ZINC000408580103 572264096 /nfs/dbraw/zinc/26/40/96/572264096.db2.gz QAYHGXWTJZGZSM-GOSISDBHSA-N 1 2 540.418 3.223 40 0 KGABLO O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1ccc(Br)cc1 ZINC000408580105 572264111 /nfs/dbraw/zinc/26/41/11/572264111.db2.gz QAYHGXWTJZGZSM-SFHVURJKSA-N 1 2 540.418 3.223 40 0 KGABLO O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000408580411 572264156 /nfs/dbraw/zinc/26/41/56/572264156.db2.gz QNIUWSPPLRTXKE-GOSISDBHSA-N 1 2 529.519 3.479 40 0 KGABLO O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3cc[nH+]c3)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000408580414 572264193 /nfs/dbraw/zinc/26/41/93/572264193.db2.gz QNIUWSPPLRTXKE-SFHVURJKSA-N 1 2 529.519 3.479 40 0 KGABLO O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408586972 572266427 /nfs/dbraw/zinc/26/64/27/572266427.db2.gz APKVVJAYAXFTEF-KPKJPENVSA-N 1 2 505.640 3.402 40 0 KGABLO O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408589970 572267469 /nfs/dbraw/zinc/26/74/69/572267469.db2.gz GNZWAGLSADUWOL-KPKJPENVSA-N 1 2 519.667 3.444 40 0 KGABLO O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408590019 572267560 /nfs/dbraw/zinc/26/75/60/572267560.db2.gz GQRBMCFGGNPMCD-UHFFFAOYSA-N 1 2 536.050 3.013 40 0 KGABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1 ZINC000408590612 572267830 /nfs/dbraw/zinc/26/78/30/572267830.db2.gz KABDXUHPZWZLDK-UHFFFAOYSA-N 1 2 555.628 3.411 40 0 KGABLO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1Cl ZINC000408590939 572267998 /nfs/dbraw/zinc/26/79/98/572267998.db2.gz HGNPWCDCXGQOBQ-UHFFFAOYSA-N 1 2 502.420 3.255 40 0 KGABLO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc1Cl ZINC000408592281 572268611 /nfs/dbraw/zinc/26/86/11/572268611.db2.gz KYXNNGHVVYZQSQ-UHFFFAOYSA-N 1 2 550.077 3.213 40 0 KGABLO O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408592907 572268919 /nfs/dbraw/zinc/26/89/19/572268919.db2.gz MGLWQENRTSCDOK-DEOSSOPVSA-N 1 2 542.057 3.303 40 0 KGABLO O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408592910 572268909 /nfs/dbraw/zinc/26/89/09/572268909.db2.gz MGLWQENRTSCDOK-XMMPIXPASA-N 1 2 542.057 3.303 40 0 KGABLO O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408593671 572269314 /nfs/dbraw/zinc/26/93/14/572269314.db2.gz NSXZRHSHSNTRQV-RMKNXTFCSA-N 1 2 504.052 3.361 40 0 KGABLO O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408596157 572270732 /nfs/dbraw/zinc/27/07/32/572270732.db2.gz RKLFOOSOMIOANT-DEOSSOPVSA-N 1 2 586.508 3.412 40 0 KGABLO O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408596165 572270701 /nfs/dbraw/zinc/27/07/01/572270701.db2.gz RKLFOOSOMIOANT-XMMPIXPASA-N 1 2 586.508 3.412 40 0 KGABLO Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408596510 572270991 /nfs/dbraw/zinc/27/09/91/572270991.db2.gz WLHBKJPSHONMMN-UHFFFAOYSA-N 1 2 549.649 3.198 40 0 KGABLO COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)cc1OC ZINC000408597029 572271361 /nfs/dbraw/zinc/27/13/61/572271361.db2.gz VSMBJBGJRGJFPI-RMKNXTFCSA-N 1 2 579.719 3.461 40 0 KGABLO COc1ccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000408597770 572271783 /nfs/dbraw/zinc/27/17/83/572271783.db2.gz YBFJZUFRLLZUIR-UHFFFAOYSA-N 1 2 567.664 3.281 40 0 KGABLO C[C@H](Oc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)C(=O)N1CCOCC1 ZINC000408605868 572274675 /nfs/dbraw/zinc/27/46/75/572274675.db2.gz NTAMMXPVGPKMOI-DEOSSOPVSA-N 1 2 549.693 3.409 40 0 KGABLO C[C@@H](Oc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)C(=O)N1CCOCC1 ZINC000408605870 572274654 /nfs/dbraw/zinc/27/46/54/572274654.db2.gz NTAMMXPVGPKMOI-XMMPIXPASA-N 1 2 549.693 3.409 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)sc2c1CC[N@@H+](C)C2 ZINC000408610349 572276074 /nfs/dbraw/zinc/27/60/74/572276074.db2.gz QHOLEHYQZFLHTF-UHFFFAOYSA-N 1 2 506.433 3.234 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)sc2c1CC[N@H+](C)C2 ZINC000408610349 572276073 /nfs/dbraw/zinc/27/60/73/572276073.db2.gz QHOLEHYQZFLHTF-UHFFFAOYSA-N 1 2 506.433 3.234 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CC[N@@H+](C)C2 ZINC000408612122 572276756 /nfs/dbraw/zinc/27/67/56/572276756.db2.gz UGKUSJYMQCUXFC-UHFFFAOYSA-N 1 2 559.666 3.374 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CC[N@H+](C)C2 ZINC000408612122 572276755 /nfs/dbraw/zinc/27/67/55/572276755.db2.gz UGKUSJYMQCUXFC-UHFFFAOYSA-N 1 2 559.666 3.374 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)sc2c1CC[N@@H+](C)C2 ZINC000408615177 572278132 /nfs/dbraw/zinc/27/81/32/572278132.db2.gz MWMUNHWICMZZKV-UHFFFAOYSA-N 1 2 506.433 3.234 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)sc2c1CC[N@H+](C)C2 ZINC000408615177 572278131 /nfs/dbraw/zinc/27/81/31/572278131.db2.gz MWMUNHWICMZZKV-UHFFFAOYSA-N 1 2 506.433 3.234 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)sc2c1CC[N@@H+](C)C2 ZINC000408616365 572278774 /nfs/dbraw/zinc/27/87/74/572278774.db2.gz YAWNKWXGWWTJRC-UHFFFAOYSA-N 1 2 529.640 3.365 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)sc2c1CC[N@H+](C)C2 ZINC000408616365 572278773 /nfs/dbraw/zinc/27/87/73/572278773.db2.gz YAWNKWXGWWTJRC-UHFFFAOYSA-N 1 2 529.640 3.365 40 0 KGABLO O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000408617602 572279630 /nfs/dbraw/zinc/27/96/30/572279630.db2.gz CSNFSFOGQBPIDV-UHFFFAOYSA-N 1 2 520.866 3.286 40 0 KGABLO O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000408618786 572280250 /nfs/dbraw/zinc/28/02/50/572280250.db2.gz FWBCHQAMRLGKHN-UHFFFAOYSA-N 1 2 520.866 3.286 40 0 KGABLO COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000408619855 572280791 /nfs/dbraw/zinc/28/07/91/572280791.db2.gz NZNGBOJQKMEMFR-UHFFFAOYSA-N 1 2 509.628 3.153 40 0 KGABLO O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCC[NH+]1CCOCC1 ZINC000408620168 572281040 /nfs/dbraw/zinc/28/10/40/572281040.db2.gz KJIUDWASHOCBFU-UHFFFAOYSA-N 1 2 565.317 3.395 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)sc2c1CC[N@@H+](C)C2 ZINC000408620303 572281015 /nfs/dbraw/zinc/28/10/15/572281015.db2.gz NOXIRBMQSPHHTJ-UHFFFAOYSA-N 1 2 529.640 3.365 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)sc2c1CC[N@H+](C)C2 ZINC000408620303 572281013 /nfs/dbraw/zinc/28/10/13/572281013.db2.gz NOXIRBMQSPHHTJ-UHFFFAOYSA-N 1 2 529.640 3.365 40 0 KGABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccc(Br)cc2)cc1 ZINC000408620730 572281241 /nfs/dbraw/zinc/28/12/41/572281241.db2.gz LCWGSEZGUPCWPQ-UHFFFAOYSA-N 1 2 505.438 3.351 40 0 KGABLO Cc1ccc(CN(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000408620742 572281224 /nfs/dbraw/zinc/28/12/24/572281224.db2.gz LJPQWVXGMCVMOJ-UHFFFAOYSA-N 1 2 505.438 3.351 40 0 KGABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)Cc1ccc(Br)cc1 ZINC000408621402 572281502 /nfs/dbraw/zinc/28/15/02/572281502.db2.gz MYLQLPKZIKDANO-VMPITWQZSA-N 1 2 506.466 3.068 40 0 KGABLO O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000408621729 572281753 /nfs/dbraw/zinc/28/17/53/572281753.db2.gz NXNCOQJHKMCNGM-UHFFFAOYSA-N 1 2 520.866 3.286 40 0 KGABLO O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCCn1cc[nH+]c1 ZINC000408622283 572282054 /nfs/dbraw/zinc/28/20/54/572282054.db2.gz PMKZEKMRLFBMMZ-UHFFFAOYSA-N 1 2 505.438 3.086 40 0 KGABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl ZINC000408623416 572282580 /nfs/dbraw/zinc/28/25/80/572282580.db2.gz QODHWKQFXYHLNX-UHFFFAOYSA-N 1 2 507.012 3.264 40 0 KGABLO O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NCC[NH+]1CCOCC1 ZINC000408625597 572283461 /nfs/dbraw/zinc/28/34/61/572283461.db2.gz WIZAIEZXYXLBOL-UHFFFAOYSA-N 1 2 565.317 3.395 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CC[N@@H+](C)C2 ZINC000408626857 572284120 /nfs/dbraw/zinc/28/41/20/572284120.db2.gz XWKGBCCKCBNQBU-UHFFFAOYSA-N 1 2 619.718 3.391 40 0 KGABLO COC(=O)c1c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CC[N@H+](C)C2 ZINC000408626857 572284118 /nfs/dbraw/zinc/28/41/18/572284118.db2.gz XWKGBCCKCBNQBU-UHFFFAOYSA-N 1 2 619.718 3.391 40 0 KGABLO COCCNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1C ZINC000408627243 572284211 /nfs/dbraw/zinc/28/42/11/572284211.db2.gz YRVCXZFEIPMKHY-UHFFFAOYSA-N 1 2 507.656 3.467 40 0 KGABLO Cc1cc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)ccc1Br ZINC000408627290 572284368 /nfs/dbraw/zinc/28/43/68/572284368.db2.gz ZABRODJRNKSAGW-RMKNXTFCSA-N 1 2 506.466 3.381 40 0 KGABLO O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000408627410 572284505 /nfs/dbraw/zinc/28/45/05/572284505.db2.gz ZJSAHPQOHHGTAF-UHFFFAOYSA-N 1 2 505.946 3.003 40 0 KGABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000408629531 572285091 /nfs/dbraw/zinc/28/50/91/572285091.db2.gz CVLHCIXRZZXJKZ-UHFFFAOYSA-N 1 2 519.973 3.311 40 0 KGABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccc(C)cc2)cc1Br ZINC000408630951 572286802 /nfs/dbraw/zinc/28/68/02/572286802.db2.gz YJWSQUJAUULNBY-UHFFFAOYSA-N 1 2 521.437 3.364 40 0 KGABLO CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2)cc1 ZINC000408635552 572292544 /nfs/dbraw/zinc/29/25/44/572292544.db2.gz DNLLVVNIWFOHRB-UHFFFAOYSA-N 1 2 551.665 3.349 40 0 KGABLO CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc1Cl ZINC000408635850 195486842 /nfs/dbraw/zinc/48/68/42/195486842.db2.gz JHEMBQYCKINEML-FQEVSTJZSA-N 1 2 550.077 3.213 40 0 KGABLO CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc1Cl ZINC000408635851 572292784 /nfs/dbraw/zinc/29/27/84/572292784.db2.gz JHEMBQYCKINEML-HXUWFJFHSA-N 1 2 550.077 3.213 40 0 KGABLO COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408636223 572293165 /nfs/dbraw/zinc/29/31/65/572293165.db2.gz MEPRBNPAWZCOAQ-UHFFFAOYSA-N 1 2 565.692 3.310 40 0 KGABLO CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C2CCCCC2)cc1 ZINC000408636295 572293209 /nfs/dbraw/zinc/29/32/09/572293209.db2.gz NOSOIZWOBUMLDK-UHFFFAOYSA-N 1 2 543.686 3.482 40 0 KGABLO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)C1CCCCC1 ZINC000408636741 572293677 /nfs/dbraw/zinc/29/36/77/572293677.db2.gz UTDZLGHSIONBSI-UHFFFAOYSA-N 1 2 543.686 3.400 40 0 KGABLO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(C)c2)cc1 ZINC000408674830 572317603 /nfs/dbraw/zinc/31/76/03/572317603.db2.gz JFCHUFFOKONZDA-UHFFFAOYSA-N 1 2 553.637 3.256 40 0 KGABLO Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000408675056 572317796 /nfs/dbraw/zinc/31/77/96/572317796.db2.gz GEUASWOZDZCRKQ-UHFFFAOYSA-N 1 2 541.601 3.387 40 0 KGABLO 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O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000409184574 1059918870 /nfs/dbraw/zinc/91/88/70/1059918870.db2.gz MENNYWOCNOXRNZ-UHFFFAOYSA-N 1 2 534.682 3.278 40 0 KGABLO CC(=O)Nc1ccc(C[N@H+]2CCN3C(=O)c4ccc(-c5ccccc5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000514287361 1059649450 /nfs/dbraw/zinc/64/94/50/1059649450.db2.gz HGASEMYZXUBUBA-IGBINKRCSA-N 1 2 612.727 3.446 40 0 KGABLO CC(=O)Nc1ccc(C[N@@H+]2CCN3C(=O)c4ccc(-c5ccccc5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000514287361 1059649434 /nfs/dbraw/zinc/64/94/34/1059649434.db2.gz HGASEMYZXUBUBA-IGBINKRCSA-N 1 2 612.727 3.446 40 0 KGABLO CC(=O)N1CCN(Cc2ccc(OCCCn3cc[nH+]c3C)cc2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585271685 1059088738 /nfs/dbraw/zinc/08/87/38/1059088738.db2.gz BJQAHIVHPDBHLR-GDLZYMKVSA-N 1 2 506.647 3.443 40 0 KGABLO CC(=O)N1CCN(Cc2ccc(OCCCn3cc[nH+]c3C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585271689 1059088642 /nfs/dbraw/zinc/08/86/42/1059088642.db2.gz 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1060004527 /nfs/dbraw/zinc/00/45/27/1060004527.db2.gz SZLIFYINXOBZPZ-OHSXHVKISA-N 1 2 503.643 3.085 40 0 KGABLO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1C[N@@H+](Cc1ccccc1)CC2=O)N1CCOCC1 ZINC000958317895 1060005189 /nfs/dbraw/zinc/00/51/89/1060005189.db2.gz XHJWZDJEASFKOA-UIOOFZCWSA-N 1 2 503.643 3.351 40 0 KGABLO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1C[N@H+](Cc1ccccc1)CC2=O)N1CCOCC1 ZINC000958317895 1060005164 /nfs/dbraw/zinc/00/51/64/1060005164.db2.gz XHJWZDJEASFKOA-UIOOFZCWSA-N 1 2 503.643 3.351 40 0 KGABLO CC1(C)COCCC[C@H]2C[N@@H+](Cc3ccc(S(C)(=O)=O)cc3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O ZINC001534604560 1060039871 /nfs/dbraw/zinc/03/98/71/1060039871.db2.gz ZYCSCBYVONWFDG-GNKBHMEESA-N 1 2 520.736 3.354 40 0 KGABLO CC1(C)COCCC[C@H]2C[N@H+](Cc3ccc(S(C)(=O)=O)cc3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O ZINC001534604560 1060039861 /nfs/dbraw/zinc/03/98/61/1060039861.db2.gz ZYCSCBYVONWFDG-GNKBHMEESA-N 1 2 520.736 3.354 40 0 KGABLO COc1cccc(-c2ccc3c(c2)O[C@H]2CN(Cc4ccccc4Cl)C[C@H]2[N@@H+](C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613699 1060040270 /nfs/dbraw/zinc/04/02/70/1060040270.db2.gz WJKHQYCDGJGBOE-RWUBSVTLSA-N 1 2 558.100 3.232 40 0 KGABLO COc1cccc(-c2ccc3c(c2)O[C@H]2CN(Cc4ccccc4Cl)C[C@H]2[N@H+](C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613699 1060040249 /nfs/dbraw/zinc/04/02/49/1060040249.db2.gz WJKHQYCDGJGBOE-RWUBSVTLSA-N 1 2 558.100 3.232 40 0 KGABLO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccccc4Cl)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613699 1060040229 /nfs/dbraw/zinc/04/02/29/1060040229.db2.gz WJKHQYCDGJGBOE-RWUBSVTLSA-N 1 2 558.100 3.232 40 0 KGABLO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@H+](Cc4ccccc4Cl)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613699 1060040210 /nfs/dbraw/zinc/04/02/10/1060040210.db2.gz WJKHQYCDGJGBOE-RWUBSVTLSA-N 1 2 558.100 3.232 40 0 KGABLO O=C1NC2(CC[NH+](Cc3nccs3)CC2)CCOc2cc(-c3ccc(F)cc3F)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548891041 1060048800 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