smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@H]1N2C(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C ZINC000000719736 551536331 /nfs/dbraw/zinc/53/63/31/551536331.db2.gz QKSWXWAZXICSEC-NFBKMPQASA-N 1 0 579.126 3.370 50 0 KGAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000000720391 551537216 /nfs/dbraw/zinc/53/72/16/551537216.db2.gz LAFHARLSRDFFQT-REWPJTCUSA-N 1 0 579.126 3.370 50 0 KGAARO CC[NH+](CC)CCCN1CC(=O)N2[C@H](c3ccc(C(=O)OC)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002093672 551759969 /nfs/dbraw/zinc/75/99/69/551759969.db2.gz DFBSTJVLBYLZSA-RPLLCQBOSA-N 1 0 502.615 3.371 50 0 biogenic KGAARO CC[NH+](CC)CCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc(C(=O)OC)cc2)C1=O ZINC000002093675 551759967 /nfs/dbraw/zinc/75/99/67/551759967.db2.gz DFBSTJVLBYLZSA-IGKIAQTJSA-N 1 0 502.615 3.371 50 0 biogenic KGAARO Cc1ccc(C[C@@]2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000002134555 551773296 /nfs/dbraw/zinc/77/32/96/551773296.db2.gz YDSAOZHTEJCPJE-DUELTEGESA-N 1 0 510.594 3.088 50 0 biogenic KGAARO Cc1ccc(C[C@]2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000002134557 551773269 /nfs/dbraw/zinc/77/32/69/551773269.db2.gz YDSAOZHTEJCPJE-HFZPWKHCSA-N 1 0 510.594 3.088 50 0 biogenic KGAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]31)C(=O)N2 ZINC000002360844 552102522 /nfs/dbraw/zinc/10/25/22/552102522.db2.gz HBUHTLOKKOCDCL-SAQZZPNQSA-N 1 0 521.788 3.146 50 0 KGAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]31)C(=O)N2 ZINC000002360846 552102519 /nfs/dbraw/zinc/10/25/19/552102519.db2.gz HBUHTLOKKOCDCL-VGHKVXAASA-N 1 0 521.788 3.146 50 0 KGAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]31)C(=O)N2 ZINC000002360847 552102466 /nfs/dbraw/zinc/10/24/66/552102466.db2.gz HBUHTLOKKOCDCL-XQNUDUSMSA-N 1 0 521.788 3.146 50 0 KGAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]31)C(=O)N2 ZINC000002360848 552102506 /nfs/dbraw/zinc/10/25/06/552102506.db2.gz HBUHTLOKKOCDCL-XITLKHQFSA-N 1 0 521.788 3.146 50 0 KGAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc21 ZINC000002923602 552222085 /nfs/dbraw/zinc/22/20/85/552222085.db2.gz RHYMMPFOGSERNB-UHFFFAOYSA-N 1 0 522.671 3.271 50 0 KGAARO CC[NH+](CC)CCNC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C ZINC000002925697 552223526 /nfs/dbraw/zinc/22/35/26/552223526.db2.gz CEWJJFXALZPJLV-UHFFFAOYSA-N 1 0 509.554 3.496 50 0 KGAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000002959334 552233120 /nfs/dbraw/zinc/23/31/20/552233120.db2.gz GOKNIICAPINIAX-FGZHOGPDSA-N 1 0 519.092 3.415 50 0 KGAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000002959336 552233114 /nfs/dbraw/zinc/23/31/14/552233114.db2.gz GOKNIICAPINIAX-YADHBBJMSA-N 1 0 519.092 3.415 50 0 KGAARO COc1cccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NCCC[NH+]2CCCC2)c1 ZINC000003619948 552393200 /nfs/dbraw/zinc/39/32/00/552393200.db2.gz MOJHEFMAUVIRCO-HSZRJFAPSA-N 1 0 503.397 3.257 50 0 KGAARO COc1cccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NCCC[NH+]2CCCC2)c1 ZINC000003619949 552393209 /nfs/dbraw/zinc/39/32/09/552393209.db2.gz MOJHEFMAUVIRCO-QHCPKHFHSA-N 1 0 503.397 3.257 50 0 KGAARO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1 ZINC000003670516 552411465 /nfs/dbraw/zinc/41/14/65/552411465.db2.gz RYPFUQLCGLALBC-GAJHUEQPSA-N 1 0 503.397 3.255 50 0 KGAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(OC)cc1OC ZINC000003670518 552411667 /nfs/dbraw/zinc/41/16/67/552411667.db2.gz XGMFRDMPEJCYLO-VOIUYBSRSA-N 1 0 533.423 3.264 50 0 KGAARO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000003914596 552421946 /nfs/dbraw/zinc/42/19/46/552421946.db2.gz QWAXKHKRTORLEM-UGJKXSETSA-N 1 0 670.855 3.092 50 0 fda KGAARO CC1(C)Cc2c(C(N)=O)c(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2C(C)(C)[NH2+]1 ZINC000004177821 552445592 /nfs/dbraw/zinc/44/55/92/552445592.db2.gz ALORJIASDJFNCM-UHFFFAOYSA-N 1 0 504.678 3.433 50 0 KGAARO COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC ZINC000004393164 552458481 /nfs/dbraw/zinc/45/84/81/552458481.db2.gz UXOWGYHJODZGMF-QORCZRPOSA-N 1 0 551.769 3.294 50 0 fda KGAARO Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12 ZINC000004537347 552464385 /nfs/dbraw/zinc/46/43/85/552464385.db2.gz ZZGDDBWFXDMARY-KAYWLYCHSA-N 1 0 612.687 3.326 50 0 KGAARO Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc12 ZINC000004543356 552465224 /nfs/dbraw/zinc/46/52/24/552465224.db2.gz ZZGDDBWFXDMARY-RRPNLBNLSA-N 1 0 612.687 3.326 50 0 KGAARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)CC1 ZINC000004574477 552468279 /nfs/dbraw/zinc/46/82/79/552468279.db2.gz NUCWKNCQDOBLOK-UHFFFAOYSA-N 1 0 511.696 3.270 50 0 KGAARO C[N@H+](CCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1O)Cc1ccccc1 ZINC000004662747 552471473 /nfs/dbraw/zinc/47/14/73/552471473.db2.gz QPWLIGPJOCCBJQ-UHFFFAOYSA-N 1 0 508.575 3.330 50 0 KGAARO CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(CCC[NH+]2CCN(c3ccc(F)cc3)CC2)C1=S ZINC000004761832 552477985 /nfs/dbraw/zinc/47/79/85/552477985.db2.gz GGXAHQSAHJDJOD-DEOSSOPVSA-N 1 0 527.666 3.193 50 0 KGAARO CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(CCC[NH+]2CCN(c3ccc(F)cc3)CC2)C1=S ZINC000004761836 552477958 /nfs/dbraw/zinc/47/79/58/552477958.db2.gz GGXAHQSAHJDJOD-XMMPIXPASA-N 1 0 527.666 3.193 50 0 KGAARO CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000004761846 552478003 /nfs/dbraw/zinc/47/80/03/552478003.db2.gz OZSVNIMNFUAJMF-VWLOTQADSA-N 1 0 569.703 3.361 50 0 KGAARO CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000004761849 552477949 /nfs/dbraw/zinc/47/79/49/552477949.db2.gz OZSVNIMNFUAJMF-RUZDIDTESA-N 1 0 569.703 3.361 50 0 KGAARO CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(CCC[NH+]2CCN(c3ccc(F)cc3)CC2)C1=S ZINC000004761851 552478000 /nfs/dbraw/zinc/47/80/00/552478000.db2.gz IHIKTYXHFTYBQV-QHCPKHFHSA-N 1 0 515.630 3.323 50 0 KGAARO CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)N(CCC[NH+]2CCN(c3ccc(F)cc3)CC2)C1=S ZINC000004761859 552477945 /nfs/dbraw/zinc/47/79/45/552477945.db2.gz IHIKTYXHFTYBQV-HSZRJFAPSA-N 1 0 515.630 3.323 50 0 KGAARO CCCCCn1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O ZINC000004766371 552480142 /nfs/dbraw/zinc/48/01/42/552480142.db2.gz XPRSEIKFJNFVNN-UHFFFAOYSA-N 1 0 512.054 3.476 50 0 KGAARO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCN(c5cccc(Cl)c5)CC4)ccc3c2=O)cc1 ZINC000004766448 552480188 /nfs/dbraw/zinc/48/01/88/552480188.db2.gz BPQJLXMTSFQKMW-UHFFFAOYSA-N 1 0 562.070 3.342 50 0 KGAARO O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000004766534 552480551 /nfs/dbraw/zinc/48/05/51/552480551.db2.gz MTEIVXGVSBLLJT-UHFFFAOYSA-N 1 0 562.896 3.214 50 0 KGAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)[nH]c(=O)n(CCc1ccccc1)c2=O ZINC000004766600 552480500 /nfs/dbraw/zinc/48/05/00/552480500.db2.gz CXQYRLZQJYRNNI-UHFFFAOYSA-N 1 0 529.616 3.014 50 0 KGAARO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[NH+]4CCC(Cc5ccccc5)CC4)ccc3c2=O)cc1 ZINC000004791939 552484731 /nfs/dbraw/zinc/48/47/31/552484731.db2.gz ZVMRVRNSJIGOER-UHFFFAOYSA-N 1 0 526.637 3.431 50 0 KGAARO COc1cc2[nH]c(=O)n(CCCCCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(=O)c2cc1OC ZINC000004792785 552485266 /nfs/dbraw/zinc/48/52/66/552485266.db2.gz OWYPFHUHXMGOCB-UHFFFAOYSA-N 1 0 508.619 3.048 50 0 KGAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@H](O)COCc2ccc3c(c2)OCO3)CC1 ZINC000008431509 553023212 /nfs/dbraw/zinc/02/32/12/553023212.db2.gz OCWDPVFDNZNHQI-QFIPXVFZSA-N 1 0 502.567 3.454 50 0 KGAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1 ZINC000008431516 553023410 /nfs/dbraw/zinc/02/34/10/553023410.db2.gz OCWDPVFDNZNHQI-JOCHJYFZSA-N 1 0 502.567 3.454 50 0 KGAARO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1cccc(Br)c1)N2 ZINC000008583206 553078931 /nfs/dbraw/zinc/07/89/31/553078931.db2.gz KEWXIISDWGCXFQ-QFIPXVFZSA-N 1 0 551.507 3.258 50 0 KGAARO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1cccc(Br)c1)N2 ZINC000008583207 553078910 /nfs/dbraw/zinc/07/89/10/553078910.db2.gz KEWXIISDWGCXFQ-JOCHJYFZSA-N 1 0 551.507 3.258 50 0 KGAARO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccc(F)cc1Cl)N2 ZINC000008583216 553079098 /nfs/dbraw/zinc/07/90/98/553079098.db2.gz CDPGLRVDHJYDTL-QFIPXVFZSA-N 1 0 525.046 3.288 50 0 KGAARO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccc(F)cc1Cl)N2 ZINC000008583217 553079109 /nfs/dbraw/zinc/07/91/09/553079109.db2.gz CDPGLRVDHJYDTL-JOCHJYFZSA-N 1 0 525.046 3.288 50 0 KGAARO CC(C)C[NH+](CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc21)CC(C)C ZINC000008583361 553079306 /nfs/dbraw/zinc/07/93/06/553079306.db2.gz HXSFUJPRIBIJHX-UHFFFAOYSA-N 1 0 504.697 3.437 50 0 KGAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21 ZINC000008583378 553079322 /nfs/dbraw/zinc/07/93/22/553079322.db2.gz PDQIWZRWILFCHZ-OAQYLSRUSA-N 1 0 536.764 3.317 50 0 KGAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21 ZINC000008583379 553079337 /nfs/dbraw/zinc/07/93/37/553079337.db2.gz PDQIWZRWILFCHZ-NRFANRHFSA-N 1 0 536.764 3.317 50 0 KGAARO CCCC[NH+](CCCC)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000008583380 553079318 /nfs/dbraw/zinc/07/93/18/553079318.db2.gz KFRAOJZJKFMVIT-UHFFFAOYSA-N 1 0 524.753 3.318 50 0 KGAARO CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC[NH+](CC(C)C)CC(C)C)CC2)cc1 ZINC000008583457 553079589 /nfs/dbraw/zinc/07/95/89/553079589.db2.gz OBGVVVXFOREFCX-UHFFFAOYSA-N 1 0 508.729 3.460 50 0 KGAARO CC(C)C[NH+](CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O)CC(C)C ZINC000008596744 553091168 /nfs/dbraw/zinc/09/11/68/553091168.db2.gz LUWPGWXICHSVDH-UHFFFAOYSA-N 1 0 518.724 3.447 50 0 KGAARO CC1CC[NH+](CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1 ZINC000008596915 553091330 /nfs/dbraw/zinc/09/13/30/553091330.db2.gz CVCWGWWXDBNUIU-UHFFFAOYSA-N 1 0 516.708 3.344 50 0 KGAARO CCn1cc(C(=O)NCCC[NH+](CC)CC)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 ZINC000008596959 553091374 /nfs/dbraw/zinc/09/13/74/553091374.db2.gz WKCYAYZKLDSZKC-UHFFFAOYSA-N 1 0 524.687 3.230 50 0 KGAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)C1 ZINC000008596975 553091656 /nfs/dbraw/zinc/09/16/56/553091656.db2.gz WSLUVIKNAUXLKC-HXUWFJFHSA-N 1 0 516.708 3.344 50 0 KGAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)C1 ZINC000008596978 553091631 /nfs/dbraw/zinc/09/16/31/553091631.db2.gz WSLUVIKNAUXLKC-FQEVSTJZSA-N 1 0 516.708 3.344 50 0 KGAARO CC(C)C[NH+](CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)CC(C)C ZINC000008604344 553097423 /nfs/dbraw/zinc/09/74/23/553097423.db2.gz SCJPSZALJWWXOK-UHFFFAOYSA-N 1 0 536.739 3.097 50 0 KGAARO COc1ccc(NC(=O)C2(N(Cc3cccnc3)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CC[NH+](C)CC2)c(OC)c1 ZINC000008695940 553124527 /nfs/dbraw/zinc/12/45/27/553124527.db2.gz QMNVYZLWVNVCFI-HHHXNRCGSA-N 1 0 602.761 3.462 50 0 KGAARO COc1ccc(NC(=O)C2(N(Cc3cccnc3)C(=O)CN3C[C@@H](c4ccccc4)NC3=S)CC[NH+](C)CC2)c(OC)c1 ZINC000008695941 553124798 /nfs/dbraw/zinc/12/47/98/553124798.db2.gz QMNVYZLWVNVCFI-MHZLTWQESA-N 1 0 602.761 3.462 50 0 KGAARO C[NH+]1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2cccnc2)C(=O)CN2C[C@H](c3ccccc3)NC2=S)CC1 ZINC000008695942 553124842 /nfs/dbraw/zinc/12/48/42/553124842.db2.gz PTVPFKTVUOBZHW-SSEXGKCCSA-N 1 0 627.815 3.281 50 0 KGAARO C[NH+]1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2cccnc2)C(=O)CN2C[C@@H](c3ccccc3)NC2=S)CC1 ZINC000008695943 553124857 /nfs/dbraw/zinc/12/48/57/553124857.db2.gz PTVPFKTVUOBZHW-PMERELPUSA-N 1 0 627.815 3.281 50 0 KGAARO C[NH+]1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2ccco2)C(=O)CN2C[C@H](c3ccccc3)NC2=S)CC1 ZINC000008695946 553124811 /nfs/dbraw/zinc/12/48/11/553124811.db2.gz YGEUQVZGHJMRKH-GDLZYMKVSA-N 1 0 616.788 3.479 50 0 KGAARO C[NH+]1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2ccco2)C(=O)CN2C[C@@H](c3ccccc3)NC2=S)CC1 ZINC000008695947 553124777 /nfs/dbraw/zinc/12/47/77/553124777.db2.gz YGEUQVZGHJMRKH-LJAQVGFWSA-N 1 0 616.788 3.479 50 0 KGAARO O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12)c1cccc(Br)c1 ZINC000008739337 553131388 /nfs/dbraw/zinc/13/13/88/553131388.db2.gz LZKSBOJLTXBGGR-JOCHJYFZSA-N 1 0 522.447 3.177 50 0 KGAARO C[NH+]1CCC(C(=O)NC(C)(C)C)(N(CCc2c[nH]c3ccccc23)C(=O)CN2C(=O)c3ccccc3C2=O)CC1 ZINC000008753692 553135737 /nfs/dbraw/zinc/13/57/37/553135737.db2.gz 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ZINC000009603861 553287232 /nfs/dbraw/zinc/28/72/32/553287232.db2.gz PVBNLLTXLKVEJU-CALCHBBNSA-N 1 0 520.652 3.442 50 0 KGAARO CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(cccc3F)s2)cc1 ZINC000009603993 553287199 /nfs/dbraw/zinc/28/71/99/553287199.db2.gz GDGBHLJYEQIOQF-SFHVURJKSA-N 1 0 520.652 3.443 50 0 KGAARO CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(cccc3F)s2)cc1 ZINC000009603999 553287204 /nfs/dbraw/zinc/28/72/04/553287204.db2.gz GDGBHLJYEQIOQF-GOSISDBHSA-N 1 0 520.652 3.443 50 0 KGAARO CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1 ZINC000009604245 553287238 /nfs/dbraw/zinc/28/72/38/553287238.db2.gz NBTVVHUNUKBIKO-UHFFFAOYSA-N 1 0 520.652 3.445 50 0 KGAARO CCC[NH+](CCC)CCCNC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000009610650 553288853 /nfs/dbraw/zinc/28/88/53/553288853.db2.gz WWSIVKPCIBNCNF-RUZDIDTESA-N 1 0 500.665 3.219 50 0 KGAARO CCC[NH+](CCC)CCCNC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000009610651 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/nfs/dbraw/zinc/35/32/46/553353246.db2.gz XFQSJPBOBXUDHK-PKTZIBPZSA-N 1 0 516.594 3.365 50 0 KGAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@H](O)COC[C@H]2COc3ccccc3O2)CC1 ZINC000012170631 553353259 /nfs/dbraw/zinc/35/32/59/553353259.db2.gz XFQSJPBOBXUDHK-GOTSBHOMSA-N 1 0 516.594 3.365 50 0 KGAARO COc1ccccc1-c1ccc(C(=O)NCc2ccon2)c(N2CCC([N@@H+]3CCC[C@@H](CO)C3)CC2)n1 ZINC000012245286 553354970 /nfs/dbraw/zinc/35/49/70/553354970.db2.gz QPNPYCIGGIETPM-HXUWFJFHSA-N 1 0 505.619 3.348 50 0 KGAARO COc1ccccc1-c1ccc(C(=O)NCc2ccon2)c(N2CCC([N@@H+]3CCC[C@H](CO)C3)CC2)n1 ZINC000012245287 553355122 /nfs/dbraw/zinc/35/51/22/553355122.db2.gz QPNPYCIGGIETPM-FQEVSTJZSA-N 1 0 505.619 3.348 50 0 KGAARO C[NH+](C)CCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)CC1 ZINC000012247033 553355249 /nfs/dbraw/zinc/35/52/49/553355249.db2.gz HSYVSIHVIFOVJB-DEOSSOPVSA-N 1 0 518.658 3.268 50 0 KGAARO C[NH+](C)CCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)CC1 ZINC000012247034 553355233 /nfs/dbraw/zinc/35/52/33/553355233.db2.gz HSYVSIHVIFOVJB-XMMPIXPASA-N 1 0 518.658 3.268 50 0 KGAARO CCC(CC)C[N@@H+]1C[C@@H](n2nnc(C(=O)OC)c2C(=O)OC)C[C@H]1C(=O)Nc1cccc(SC)c1 ZINC000012281154 553356254 /nfs/dbraw/zinc/35/62/54/553356254.db2.gz OFDHBZHIRXPUGR-HKUYNNGSSA-N 1 0 503.625 3.264 50 0 KGAARO O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](C2(c3ccccc3)CCCCC2)CC1 ZINC000012376043 553361243 /nfs/dbraw/zinc/36/12/43/553361243.db2.gz SRNGBEFHVKUQAR-UHFFFAOYSA-N 1 0 527.687 3.090 50 0 KGAARO CC[NH+]1CCN(c2nc3ccc(OC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)cc3s2)CC1 ZINC000012488902 553379554 /nfs/dbraw/zinc/37/95/54/553379554.db2.gz IQOWGLWVLQERKW-UHFFFAOYSA-N 1 0 500.646 3.442 50 0 KGAARO COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)[NH+](C)C)cc1 ZINC000012521269 553382831 /nfs/dbraw/zinc/38/28/31/553382831.db2.gz AHXDFVGWUMIUDB-HSZRJFAPSA-N 1 0 511.600 3.300 50 0 KGAARO COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)[NH+](C)C)cc1 ZINC000012521270 553382794 /nfs/dbraw/zinc/38/27/94/553382794.db2.gz AHXDFVGWUMIUDB-QHCPKHFHSA-N 1 0 511.600 3.300 50 0 KGAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000012521643 553382860 /nfs/dbraw/zinc/38/28/60/553382860.db2.gz MEXKWAKVBWGBEO-UHFFFAOYSA-N 1 0 526.581 3.121 50 0 KGAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccc(OC)cc2)CC1 ZINC000012521705 553382807 /nfs/dbraw/zinc/38/28/07/553382807.db2.gz HEJINNFHCYZTEJ-UHFFFAOYSA-N 1 0 500.665 3.193 50 0 KGAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000012521996 553382862 /nfs/dbraw/zinc/38/28/62/553382862.db2.gz NYQCPVKNGARSOM-UHFFFAOYSA-N 1 0 527.474 3.409 50 0 KGAARO CCOc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC[NH+](CC)CC1 ZINC000012522188 553382952 /nfs/dbraw/zinc/38/29/52/553382952.db2.gz VRQPHVQTALSFKV-UHFFFAOYSA-N 1 0 530.691 3.419 50 0 KGAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(NC(C)=O)c2)CC1 ZINC000012527627 553384374 /nfs/dbraw/zinc/38/43/74/553384374.db2.gz DBDDTPSLHBPNEY-UHFFFAOYSA-N 1 0 513.664 3.214 50 0 KGAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000012564979 553396437 /nfs/dbraw/zinc/39/64/37/553396437.db2.gz MSNRFJMBOWPNDY-UHFFFAOYSA-N 1 0 500.665 3.494 50 0 KGAARO CC(C)CN(C(=O)C[NH+]1CCC(Cc2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012643917 553408725 /nfs/dbraw/zinc/40/87/25/553408725.db2.gz VMMMYVYWQWRPAU-UHFFFAOYSA-N 1 0 503.647 3.111 50 0 KGAARO Cn1c2nc(SCCC[NH+]3CCCCC3)n(Cc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000012647419 553409094 /nfs/dbraw/zinc/40/90/94/553409094.db2.gz ZYTRJIYXIZXWLX-UHFFFAOYSA-N 1 0 506.470 3.213 50 0 KGAARO Cn1c2nc(SCC[NH+]3CCCCC3)n(CCc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000012647423 553409089 /nfs/dbraw/zinc/40/90/89/553409089.db2.gz GVMITRZDPQCKCP-UHFFFAOYSA-N 1 0 506.470 3.017 50 0 KGAARO CC[NH+](CC)CCCN(C[C@@H](O)COc1ccc(C(C)=O)cc1)C[C@@H](O)COc1ccc(C(C)=O)cc1 ZINC000012697477 553413354 /nfs/dbraw/zinc/41/33/54/553413354.db2.gz JJCFWNXLYIJSID-KAYWLYCHSA-N 1 0 514.663 3.305 50 0 KGAARO CC[NH+](CC)CCCN(C[C@@H](O)COc1ccc(C(C)=O)cc1)C[C@H](O)COc1ccc(C(C)=O)cc1 ZINC000012697489 553413339 /nfs/dbraw/zinc/41/33/39/553413339.db2.gz JJCFWNXLYIJSID-MKPDMIMOSA-N 1 0 514.663 3.305 50 0 KGAARO CC[NH+](CC)CCCN(C[C@H](O)COc1ccc(C(C)=O)cc1)C[C@H](O)COc1ccc(C(C)=O)cc1 ZINC000012697495 553413353 /nfs/dbraw/zinc/41/33/53/553413353.db2.gz JJCFWNXLYIJSID-SVBPBHIXSA-N 1 0 514.663 3.305 50 0 KGAARO COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NC2CC[NH+](Cc4ccccc4)CC2)C(=O)[C@]31C ZINC000012870856 553423926 /nfs/dbraw/zinc/42/39/26/553423926.db2.gz ZWCCRPJSIQVJAC-ADSBAMQRSA-N 1 0 529.641 3.381 50 0 biogenic KGAARO COc1ccccc1[C@@H](CNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F)[NH+]1CCCC1 ZINC000012980102 553431422 /nfs/dbraw/zinc/43/14/22/553431422.db2.gz DOGTWRXBDBAYHV-NHCUHLMSSA-N 1 0 509.669 3.188 50 0 KGAARO COc1ccccc1[C@H](CNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F)[NH+]1CCCC1 ZINC000012980104 553431431 /nfs/dbraw/zinc/43/14/31/553431431.db2.gz DOGTWRXBDBAYHV-RTWAWAEBSA-N 1 0 509.669 3.188 50 0 KGAARO COc1ccccc1[C@@H](CNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1F)[NH+]1CCCC1 ZINC000012980106 553431449 /nfs/dbraw/zinc/43/14/49/553431449.db2.gz DOGTWRXBDBAYHV-LEWJYISDSA-N 1 0 509.669 3.188 50 0 KGAARO COc1ccccc1[C@H](CNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1F)[NH+]1CCCC1 ZINC000012980108 553431444 /nfs/dbraw/zinc/43/14/44/553431444.db2.gz DOGTWRXBDBAYHV-SFTDATJTSA-N 1 0 509.669 3.188 50 0 KGAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1 ZINC000012999362 553431744 /nfs/dbraw/zinc/43/17/44/553431744.db2.gz DHFACDGNHMBTEX-UHFFFAOYSA-N 1 0 500.665 3.494 50 0 KGAARO COc1ccc([C@@H](CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)[NH+]2CCCC2)cc1 ZINC000013005171 553432055 /nfs/dbraw/zinc/43/20/55/553432055.db2.gz PAIIHBQTFHVKNR-OAQYLSRUSA-N 1 0 510.454 3.079 50 0 KGAARO COc1ccc([C@H](CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)[NH+]2CCCC2)cc1 ZINC000013005174 553432042 /nfs/dbraw/zinc/43/20/42/553432042.db2.gz PAIIHBQTFHVKNR-NRFANRHFSA-N 1 0 510.454 3.079 50 0 KGAARO CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)C[NH2+]Cc2ccc3c(c2)OCO3)c1 ZINC000013098034 553446836 /nfs/dbraw/zinc/44/68/36/553446836.db2.gz WJWPONSKHYQQJI-UHFFFAOYSA-N 1 0 502.637 3.164 50 0 KGAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1 ZINC000013133782 553451793 /nfs/dbraw/zinc/45/17/93/553451793.db2.gz PUSFUZIAMATTET-UHFFFAOYSA-N 1 0 507.056 3.203 50 0 KGAARO O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000013136085 553452821 /nfs/dbraw/zinc/45/28/21/553452821.db2.gz RAHCKECIYKCEPV-UHFFFAOYSA-N 1 0 504.516 3.388 50 0 KGAARO COc1ccccc1NC(=O)COc1cc(Br)c(C[NH2+]CCCN2CCOCC2)cc1OC ZINC000013152817 553456863 /nfs/dbraw/zinc/45/68/63/553456863.db2.gz ORIODWDGSVPLBH-UHFFFAOYSA-N 1 0 522.440 3.296 50 0 KGAARO CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCC[NH+]4CCC(C)CC4)cc3)c(=O)c2cc1OCC ZINC000013497230 553464639 /nfs/dbraw/zinc/46/46/39/553464639.db2.gz GAQUSOIWNUHZQP-UHFFFAOYSA-N 1 0 522.646 3.387 50 0 KGAARO CC[NH+](CC)CCNC(=O)c1cccc(NC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)c1 ZINC000013521024 553468253 /nfs/dbraw/zinc/46/82/53/553468253.db2.gz KECMZISTYBFLDM-UHFFFAOYSA-N 1 0 503.397 3.301 50 0 KGAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H](NS(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000013521309 553468224 /nfs/dbraw/zinc/46/82/24/553468224.db2.gz DYPDZCFYBZZAHJ-DEOSSOPVSA-N 1 0 521.668 3.492 50 0 KGAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H](NS(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000013521312 553468295 /nfs/dbraw/zinc/46/82/95/553468295.db2.gz DYPDZCFYBZZAHJ-XMMPIXPASA-N 1 0 521.668 3.492 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 ZINC000013541434 553469697 /nfs/dbraw/zinc/46/96/97/553469697.db2.gz ZGGQPJGOFVZUNC-MSZDEVHKSA-N 1 0 509.896 3.492 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 ZINC000013541436 553469763 /nfs/dbraw/zinc/46/97/63/553469763.db2.gz ZGGQPJGOFVZUNC-CQAGSAPUSA-N 1 0 509.896 3.492 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 ZINC000013541440 553469749 /nfs/dbraw/zinc/46/97/49/553469749.db2.gz ZGGQPJGOFVZUNC-ZUVQJFRASA-N 1 0 509.896 3.492 50 0 KGAARO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000013557521 553471336 /nfs/dbraw/zinc/47/13/36/553471336.db2.gz AJRZMPNTSWDWIK-GBXYDCMPSA-N 1 0 510.525 3.483 50 0 KGAARO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000013557523 553471313 /nfs/dbraw/zinc/47/13/13/553471313.db2.gz AJRZMPNTSWDWIK-APSVEGKFSA-N 1 0 510.525 3.483 50 0 KGAARO O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12)c1ccc(Br)cc1 ZINC000013571704 553474126 /nfs/dbraw/zinc/47/41/26/553474126.db2.gz UNOOOKSQFZFKDO-JOCHJYFZSA-N 1 0 522.447 3.177 50 0 KGAARO COc1ccc(CCNC(=O)CCC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc1OC ZINC000013573749 553474479 /nfs/dbraw/zinc/47/44/79/553474479.db2.gz TUKTUBJPTLVUML-UHFFFAOYSA-N 1 0 519.646 3.390 50 0 KGAARO CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c1ncnc2N ZINC000013679213 553483883 /nfs/dbraw/zinc/48/38/83/553483883.db2.gz SUPVGFZUWFMATN-UHFFFAOYSA-N 1 0 512.377 3.281 50 0 investigational KGAARO Cn1c2ccccc2nc1CN1CCC2(CC1)C(=O)N(CCC[NH+](C)C)C(=O)N2CCc1ccccc1 ZINC000014534804 553517878 /nfs/dbraw/zinc/51/78/78/553517878.db2.gz BVUZLBYJUPUTPA-UHFFFAOYSA-N 1 0 502.663 3.367 50 0 KGAARO COCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc(OC)c(OC)c2)C1 ZINC000014535805 553518083 /nfs/dbraw/zinc/51/80/83/553518083.db2.gz HSWLUGAJKASCQM-BJKOFHAPSA-N 1 0 509.647 3.422 50 0 KGAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCCN2CCOCC2)C[N@@H+](CCc2ccccc2)C1 ZINC000014542163 553518834 /nfs/dbraw/zinc/51/88/34/553518834.db2.gz UHVNHXZYUQIQAC-WUFINQPMSA-N 1 0 518.702 3.133 50 0 KGAARO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCN3CCNC3=O)C[N@H+](Cc3ccc4ccccc4c3)C2)cn1 ZINC000014543053 553518869 /nfs/dbraw/zinc/51/88/69/553518869.db2.gz WXIOJDHDDOYLMX-JYFHCDHNSA-N 1 0 501.631 3.202 50 0 KGAARO O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](CCc2ccccc2)C1 ZINC000014733093 1060019966 /nfs/dbraw/zinc/01/99/66/1060019966.db2.gz ZVKSABMUEPEZOI-FCHUYYIVSA-N 1 0 518.580 3.406 50 0 KGAARO O=C(NCCCN1CCOCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccncc2)C1 ZINC000014742769 553519623 /nfs/dbraw/zinc/51/96/23/553519623.db2.gz WGZJPVUEBTVBQE-XZOQPEGZSA-N 1 0 520.596 3.456 50 0 KGAARO O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014744221 1060019840 /nfs/dbraw/zinc/01/98/40/1060019840.db2.gz XXKRWONCEJSJDW-VQTJNVASSA-N 1 0 520.552 3.070 50 0 KGAARO O=C(NCCN1CCOCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccncc2)C1 ZINC000014746563 1060020288 /nfs/dbraw/zinc/02/02/88/1060020288.db2.gz OISWLUMZOBYUOT-FCHUYYIVSA-N 1 0 506.569 3.066 50 0 KGAARO O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000014747208 1060020649 /nfs/dbraw/zinc/02/06/49/1060020649.db2.gz ZKUGVVIJRMPREQ-LEWJYISDSA-N 1 0 504.553 3.364 50 0 KGAARO COc1ccc(C[N@H+]2C[C@H](C(=O)NCCCN3CCOCC3)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014748386 1060020531 /nfs/dbraw/zinc/02/05/31/1060020531.db2.gz JQUTYDZFUOGYDW-BJKOFHAPSA-N 1 0 529.653 3.199 50 0 KGAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCCN2CCOCC2)C[N@@H+](Cc2ccccc2)C1 ZINC000014749790 553520328 /nfs/dbraw/zinc/52/03/28/553520328.db2.gz ODQNGZYBLDVTAG-RRPNLBNLSA-N 1 0 504.675 3.091 50 0 KGAARO Cc1nn(C)c(C)c1CNC(=O)c1ccc(C[N@@H+]2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)[nH]c1=O ZINC000014885642 553521232 /nfs/dbraw/zinc/52/12/32/553521232.db2.gz QFQKNAFDTFZJKL-QXTIUPHPSA-N 1 0 503.647 3.308 50 0 KGAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014889145 1060021031 /nfs/dbraw/zinc/02/10/31/1060021031.db2.gz XYLKEXVDZLAGDG-DEOSSOPVSA-N 1 0 532.607 3.182 50 0 KGAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014889147 1060021433 /nfs/dbraw/zinc/02/14/33/1060021433.db2.gz XYLKEXVDZLAGDG-XMMPIXPASA-N 1 0 532.607 3.182 50 0 KGAARO COc1cc(CN(C(=O)c2ccccn2)[C@H]2CCCCNC2=O)cc(OC)c1OCC[C@@H]1CCC[N@@H+]1C ZINC000014889514 1060021261 /nfs/dbraw/zinc/02/12/61/1060021261.db2.gz YTXXVLBSHXUGMW-GMAHTHKFSA-N 1 0 510.635 3.273 50 0 KGAARO COc1cc(CN(C(=O)c2ccccn2)[C@H]2CCCCNC2=O)cc(OC)c1OCC[C@H]1CCC[N@@H+]1C ZINC000014889516 1060021607 /nfs/dbraw/zinc/02/16/07/1060021607.db2.gz YTXXVLBSHXUGMW-GGAORHGYSA-N 1 0 510.635 3.273 50 0 KGAARO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CCN(Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)NCCO)CC2 ZINC000014966139 553522697 /nfs/dbraw/zinc/52/26/97/553522697.db2.gz CDXYGHKKYMDJJR-WIOPSUGQSA-N 1 0 516.082 3.495 50 0 KGAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014974149 1060021321 /nfs/dbraw/zinc/02/13/21/1060021321.db2.gz ZFYWHIPDLFDKPU-NRFANRHFSA-N 1 0 518.580 3.253 50 0 KGAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014974153 1059133685 /nfs/dbraw/zinc/13/36/85/1059133685.db2.gz ZFYWHIPDLFDKPU-OAQYLSRUSA-N 1 0 518.580 3.253 50 0 KGAARO Cc1[nH]c2ccc(C(=O)N3CCN(CCOc4cccc(C[N@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)cc2c1C ZINC000014991215 1059559702 /nfs/dbraw/zinc/55/97/02/1059559702.db2.gz KJLXQAJPLVEJFH-VWLOTQADSA-N 1 0 517.674 3.332 50 0 KGAARO Cc1[nH]c2ccc(C(=O)N3CCN(CCOc4cccc(C[N@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)cc2c1C ZINC000014991218 1060022312 /nfs/dbraw/zinc/02/23/12/1060022312.db2.gz KJLXQAJPLVEJFH-RUZDIDTESA-N 1 0 517.674 3.332 50 0 KGAARO O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(C[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)[nH]c1=O ZINC000014992363 1060022540 /nfs/dbraw/zinc/02/25/40/1060022540.db2.gz RWXJODIYZOCZGA-OAQYLSRUSA-N 1 0 509.990 3.082 50 0 KGAARO O=C(NC[C@H]1COc2ccccc2O1)c1ccc(C[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)[nH]c1=O ZINC000014992365 1060022495 /nfs/dbraw/zinc/02/24/95/1060022495.db2.gz RWXJODIYZOCZGA-NRFANRHFSA-N 1 0 509.990 3.082 50 0 KGAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014992848 1059559586 /nfs/dbraw/zinc/55/95/86/1059559586.db2.gz UZQCESIULMPTLR-VWLOTQADSA-N 1 0 500.643 3.387 50 0 KGAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014992851 1059559381 /nfs/dbraw/zinc/55/93/81/1059559381.db2.gz UZQCESIULMPTLR-RUZDIDTESA-N 1 0 500.643 3.387 50 0 KGAARO O=C(NCC1(O)CCCCC1)c1ccc(C[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O ZINC000014997365 1060022579 /nfs/dbraw/zinc/02/25/79/1060022579.db2.gz PEHMAXHYJYAXPS-UHFFFAOYSA-N 1 0 507.553 3.302 50 0 KGAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015006235 1060022205 /nfs/dbraw/zinc/02/22/05/1060022205.db2.gz ULTIROGBAPNDCO-QHCPKHFHSA-N 1 0 518.580 3.253 50 0 KGAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015006238 1060022080 /nfs/dbraw/zinc/02/20/80/1060022080.db2.gz ULTIROGBAPNDCO-HSZRJFAPSA-N 1 0 518.580 3.253 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C)[NH2+][C@]4(c5ccccc5N(Cc5ccc(F)cc5)C4=O)[C@H]3C2=O)cc1 ZINC000015023256 553526838 /nfs/dbraw/zinc/52/68/38/553526838.db2.gz RTUHDZFDZNZGFT-ZDTDYCBWSA-N 1 0 512.541 3.324 50 0 KGAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015067806 1060023004 /nfs/dbraw/zinc/02/30/04/1060023004.db2.gz FVEMVKSUDIBGBZ-LUFJGRFYSA-N 1 0 511.066 3.287 50 0 KGAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015067809 1060023407 /nfs/dbraw/zinc/02/34/07/1060023407.db2.gz FVEMVKSUDIBGBZ-XJCKULRNSA-N 1 0 511.066 3.287 50 0 KGAARO C[N@H+](Cc1cccc(OC[C@@H]2CCCN(C(=O)c3c[nH]c(=O)[nH]c3=O)C2)c1)Cc1ccc2ncccc2c1 ZINC000015069082 1060023120 /nfs/dbraw/zinc/02/31/20/1060023120.db2.gz IDQBSSNOLNLZRX-JOCHJYFZSA-N 1 0 513.598 3.175 50 0 KGAARO C[N@H+](Cc1cccc(OC[C@H]2CCCN(C(=O)c3c[nH]c(=O)[nH]c3=O)C2)c1)Cc1ccc2ncccc2c1 ZINC000015069084 1060023266 /nfs/dbraw/zinc/02/32/66/1060023266.db2.gz IDQBSSNOLNLZRX-QFIPXVFZSA-N 1 0 513.598 3.175 50 0 KGAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCc4ccccc43)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015320390 553531873 /nfs/dbraw/zinc/53/18/73/553531873.db2.gz GDCCEAZLXYOVIS-KZQYUPISSA-N 1 0 520.589 3.005 50 0 KGAARO COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)NCC[N@@H+]4CCCC[C@@H]4C)cc3)S2(=O)=O)cc1 ZINC000015732928 553535682 /nfs/dbraw/zinc/53/56/82/553535682.db2.gz DQLJIMXTPXRMJF-IBGZPJMESA-N 1 0 511.644 3.403 50 0 KGAARO COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)NCC[N@@H+]4CCCC[C@H]4C)cc3)S2(=O)=O)cc1 ZINC000015732929 553535687 /nfs/dbraw/zinc/53/56/87/553535687.db2.gz DQLJIMXTPXRMJF-LJQANCHMSA-N 1 0 511.644 3.403 50 0 KGAARO O=C(c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cccs2)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000015864320 553538852 /nfs/dbraw/zinc/53/88/52/553538852.db2.gz OSGYWUQJLCWTPN-UHFFFAOYSA-N 1 0 517.721 3.049 50 0 KGAARO CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)C(=O)CS3)CC1 ZINC000015905772 553540123 /nfs/dbraw/zinc/54/01/23/553540123.db2.gz XIGIWTLDAMHNLD-NHCUHLMSSA-N 1 0 536.764 3.030 50 0 KGAARO CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)C(=O)CS3)CC1 ZINC000015905773 553540095 /nfs/dbraw/zinc/54/00/95/553540095.db2.gz XIGIWTLDAMHNLD-SFTDATJTSA-N 1 0 536.764 3.030 50 0 KGAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)CC1 ZINC000015941553 553543408 /nfs/dbraw/zinc/54/34/08/553543408.db2.gz BKHWPGPJGFQKQD-MDZDMXLPSA-N 1 0 500.665 3.417 50 0 KGAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)cc1 ZINC000015957593 553546272 /nfs/dbraw/zinc/54/62/72/553546272.db2.gz DQGWYEUEMBFIPM-YTEUAAESSA-N 1 0 506.562 3.340 50 0 biogenic KGAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)cc1 ZINC000015957594 553546283 /nfs/dbraw/zinc/54/62/83/553546283.db2.gz DQGWYEUEMBFIPM-TUAOVVRQSA-N 1 0 506.562 3.340 50 0 biogenic KGAARO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000015957759 553546327 /nfs/dbraw/zinc/54/63/27/553546327.db2.gz BTUKPVJEUJJZPY-NVNPJPSRSA-N 1 0 520.545 3.122 50 0 biogenic KGAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015957994 553546559 /nfs/dbraw/zinc/54/65/59/553546559.db2.gz BLTYSATYRVZWPM-PXMCIRSJSA-N 1 0 506.518 3.064 50 0 biogenic KGAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000015958594 553546573 /nfs/dbraw/zinc/54/65/73/553546573.db2.gz BHRQPLVUCJKWAD-SOFFMGJWSA-N 1 0 506.562 3.340 50 0 biogenic KGAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000015958595 553546555 /nfs/dbraw/zinc/54/65/55/553546555.db2.gz BHRQPLVUCJKWAD-YXMNTCDSSA-N 1 0 506.562 3.340 50 0 biogenic KGAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000015958843 553546553 /nfs/dbraw/zinc/54/65/53/553546553.db2.gz LLHLEVZRWBKJQS-QXQHHZKDSA-N 1 0 520.545 3.107 50 0 biogenic KGAARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015959297 553546676 /nfs/dbraw/zinc/54/66/76/553546676.db2.gz KTCHAJLMSVULFK-IMBSWCNGSA-N 1 0 501.970 3.251 50 0 biogenic KGAARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015959298 553546760 /nfs/dbraw/zinc/54/67/60/553546760.db2.gz KTCHAJLMSVULFK-DFIMXKNXSA-N 1 0 501.970 3.251 50 0 biogenic KGAARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015959299 553546742 /nfs/dbraw/zinc/54/67/42/553546742.db2.gz KTCHAJLMSVULFK-NLJXWPIHSA-N 1 0 501.970 3.251 50 0 biogenic KGAARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015959300 553546768 /nfs/dbraw/zinc/54/67/68/553546768.db2.gz KTCHAJLMSVULFK-QUIZSENMSA-N 1 0 501.970 3.251 50 0 biogenic KGAARO O=C1Nc2c(cccc2Cl)[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015959590 553546877 /nfs/dbraw/zinc/54/68/77/553546877.db2.gz WUFRNNBYKIXAKC-KYALDGGBSA-N 1 0 501.970 3.251 50 0 biogenic KGAARO O=C1Nc2c(cccc2Cl)[C@@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015959591 553546906 /nfs/dbraw/zinc/54/69/06/553546906.db2.gz WUFRNNBYKIXAKC-DHMIZTNRSA-N 1 0 501.970 3.251 50 0 biogenic KGAARO O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015959592 553546883 /nfs/dbraw/zinc/54/68/83/553546883.db2.gz WUFRNNBYKIXAKC-WYNJNVBPSA-N 1 0 501.970 3.251 50 0 biogenic KGAARO O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015959593 553546918 /nfs/dbraw/zinc/54/69/18/553546918.db2.gz WUFRNNBYKIXAKC-SQVYLTPJSA-N 1 0 501.970 3.251 50 0 biogenic KGAARO COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)c1 ZINC000015971977 553547608 /nfs/dbraw/zinc/54/76/08/553547608.db2.gz BFDGTYNIQISKPM-ANARSLNQSA-N 1 0 510.525 3.483 50 0 KGAARO COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)c1 ZINC000015971979 553547519 /nfs/dbraw/zinc/54/75/19/553547519.db2.gz BFDGTYNIQISKPM-JLMYGFKKSA-N 1 0 510.525 3.483 50 0 KGAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 ZINC000016009954 553550542 /nfs/dbraw/zinc/55/05/42/553550542.db2.gz ZODYYVLSJFNACI-BOCITWAFSA-N 1 0 518.367 3.322 50 0 KGAARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 ZINC000016009956 553550442 /nfs/dbraw/zinc/55/04/42/553550442.db2.gz ZODYYVLSJFNACI-AVJFOWIRSA-N 1 0 518.367 3.322 50 0 KGAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]21 ZINC000016012832 553550978 /nfs/dbraw/zinc/55/09/78/553550978.db2.gz LPDOAJOSJXCMKY-FAODYONGSA-N 1 0 500.418 3.436 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 ZINC000016012974 553550899 /nfs/dbraw/zinc/55/08/99/553550899.db2.gz ZGGQPJGOFVZUNC-IMIIHFCZSA-N 1 0 509.896 3.492 50 0 KGAARO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000016021703 553551166 /nfs/dbraw/zinc/55/11/66/553551166.db2.gz AJRZMPNTSWDWIK-ANARSLNQSA-N 1 0 510.525 3.483 50 0 KGAARO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000016021704 553551243 /nfs/dbraw/zinc/55/12/43/553551243.db2.gz AJRZMPNTSWDWIK-JLMYGFKKSA-N 1 0 510.525 3.483 50 0 KGAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)cc1 ZINC000016026477 553551362 /nfs/dbraw/zinc/55/13/62/553551362.db2.gz IMVGSRICQLARGJ-YTEUAAESSA-N 1 0 520.545 3.261 50 0 biogenic KGAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)cc1 ZINC000016026480 553551406 /nfs/dbraw/zinc/55/14/06/553551406.db2.gz IMVGSRICQLARGJ-TUAOVVRQSA-N 1 0 520.545 3.261 50 0 biogenic KGAARO COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000016028250 1059539236 /nfs/dbraw/zinc/53/92/36/1059539236.db2.gz KXXWMEFKAIBNPA-ISZCSIQKSA-N 1 0 501.543 3.148 50 0 KGAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)Nc3ccc(C)cc3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000016285836 553558814 /nfs/dbraw/zinc/55/88/14/553558814.db2.gz KBPBHDALSNSSSR-PUDXYJELSA-N 1 0 522.605 3.359 50 0 KGAARO CCOc1cc(C[NH2+]C(C)(C)CO)cc(I)c1OCC(=O)NCCc1ccccc1 ZINC000016448022 553564761 /nfs/dbraw/zinc/56/47/61/553564761.db2.gz XTEYRIVMJUVDBY-UHFFFAOYSA-N 1 0 526.415 3.288 50 0 KGAARO COc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCC(=O)NCCc1ccccc1 ZINC000016448677 553565111 /nfs/dbraw/zinc/56/51/11/553565111.db2.gz POIDSQUZYKNHEI-UHFFFAOYSA-N 1 0 520.468 3.007 50 0 KGAARO CC[N@H+](CCO)CCCOc1ccc2c(c1)ncnc2Nc1cc(CC(=O)Nc2cccc(F)c2)[nH]n1 ZINC000016697102 553574098 /nfs/dbraw/zinc/57/40/98/553574098.db2.gz QYZOGCMHVIGURT-UHFFFAOYSA-N 1 0 507.570 3.500 50 0 investigational KGAARO C[NH+](C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000016913530 553583891 /nfs/dbraw/zinc/58/38/91/553583891.db2.gz VQGRSFJDFMDWLY-UHFFFAOYSA-N 1 0 516.645 3.408 50 0 KGAARO C[NH+](C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000016913602 553583941 /nfs/dbraw/zinc/58/39/41/553583941.db2.gz GWCYUSXKBZIXCG-UHFFFAOYSA-N 1 0 516.645 3.060 50 0 KGAARO C[NH+](C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000016913607 553583930 /nfs/dbraw/zinc/58/39/30/553583930.db2.gz WXZZGTAKTRWITQ-UHFFFAOYSA-N 1 0 516.645 3.408 50 0 KGAARO COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4c(Cl)cccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1OC ZINC000016973131 553585829 /nfs/dbraw/zinc/58/58/29/553585829.db2.gz YRNHSAFVHYORFA-GJZUVCINSA-N 1 0 512.994 3.182 50 0 KGAARO COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4c(Cl)cccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1OC ZINC000016973138 553585752 /nfs/dbraw/zinc/58/57/52/553585752.db2.gz YRNHSAFVHYORFA-ATIYNZHBSA-N 1 0 512.994 3.182 50 0 KGAARO CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2nc(N3CCCC3)cc(C)[nH+]2)CC1 ZINC000017315596 553593103 /nfs/dbraw/zinc/59/31/03/553593103.db2.gz JSRZFRKNCZLRNM-UHFFFAOYSA-N 1 0 510.458 3.057 50 0 KGAARO CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2nc(N3CCCCC3)cc(C)[nH+]2)CC1 ZINC000017315598 553593349 /nfs/dbraw/zinc/59/33/49/553593349.db2.gz HBPQPGQJHXZQDP-UHFFFAOYSA-N 1 0 524.485 3.447 50 0 KGAARO Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2=O)cc1 ZINC000017434272 553596234 /nfs/dbraw/zinc/59/62/34/553596234.db2.gz RGJLMHTYOPQRMF-UHFFFAOYSA-N 1 0 553.663 3.281 50 0 KGAARO COc1ccc(-c2ccc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)c(N3CCSCC3)n2)cc1 ZINC000019147957 1060023902 /nfs/dbraw/zinc/02/39/02/1060023902.db2.gz JDORTTBETORFQP-UHFFFAOYSA-N 1 0 523.703 3.256 50 0 KGAARO O=C1c2cccc3cccc(c32)C(=O)N1CCN1CC[NH+](C[C@@H](O)COCc2ccc(Cl)cc2)CC1 ZINC000019363144 553613650 /nfs/dbraw/zinc/61/36/50/553613650.db2.gz NJVMZNKLSUUGRL-HSZRJFAPSA-N 1 0 508.018 3.285 50 0 KGAARO O=C1c2cccc3cccc(c32)C(=O)N1CCN1CC[NH+](C[C@H](O)COCc2ccc(Cl)cc2)CC1 ZINC000019363145 553613849 /nfs/dbraw/zinc/61/38/49/553613849.db2.gz NJVMZNKLSUUGRL-QHCPKHFHSA-N 1 0 508.018 3.285 50 0 KGAARO CC[NH+](CC)CCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000019927689 553634114 /nfs/dbraw/zinc/63/41/14/553634114.db2.gz OXVBLBNCHQGGAK-JOCHJYFZSA-N 1 0 532.686 3.328 50 0 KGAARO CC[NH+](CC)CCCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000019927693 553634123 /nfs/dbraw/zinc/63/41/23/553634123.db2.gz OXVBLBNCHQGGAK-QFIPXVFZSA-N 1 0 532.686 3.328 50 0 KGAARO COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CC[NH+](CCO)CC2)cc1 ZINC000020057649 553671118 /nfs/dbraw/zinc/67/11/18/553671118.db2.gz SEVWQVZRKMZFJP-DEOSSOPVSA-N 1 0 515.452 3.135 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)CC1 ZINC000020104410 553688479 /nfs/dbraw/zinc/68/84/79/553688479.db2.gz WBMNHFPSFIELTC-IXCJQBJRSA-N 1 0 508.663 3.332 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)CC1 ZINC000020104412 553688414 /nfs/dbraw/zinc/68/84/14/553688414.db2.gz WBMNHFPSFIELTC-XTEPFMGCSA-N 1 0 508.663 3.332 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)CC1 ZINC000020104414 553688402 /nfs/dbraw/zinc/68/84/02/553688402.db2.gz WBMNHFPSFIELTC-IAPPQJPRSA-N 1 0 508.663 3.332 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)CC1 ZINC000020104416 553688528 /nfs/dbraw/zinc/68/85/28/553688528.db2.gz WBMNHFPSFIELTC-XCZPVHLTSA-N 1 0 508.663 3.332 50 0 KGAARO O=C(Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020105473 553689694 /nfs/dbraw/zinc/68/96/94/553689694.db2.gz NQOKCWFHNNQKFM-UHFFFAOYSA-N 1 0 524.984 3.173 50 0 KGAARO COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000020107928 553690954 /nfs/dbraw/zinc/69/09/54/553690954.db2.gz AEPGBQYRSWAIMN-QHCPKHFHSA-N 1 0 530.094 3.317 50 0 KGAARO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000020107930 553690843 /nfs/dbraw/zinc/69/08/43/553690843.db2.gz AEPGBQYRSWAIMN-HSZRJFAPSA-N 1 0 530.094 3.317 50 0 KGAARO C[NH+]1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020107936 553690869 /nfs/dbraw/zinc/69/08/69/553690869.db2.gz GYFANPJAPHJFOD-QFIPXVFZSA-N 1 0 518.058 3.448 50 0 KGAARO C[NH+]1CCN(CCCN2C(=S)N(c3ccc(Cl)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020107938 553690858 /nfs/dbraw/zinc/69/08/58/553690858.db2.gz GYFANPJAPHJFOD-JOCHJYFZSA-N 1 0 518.058 3.448 50 0 KGAARO COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(CCCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000020107948 553690913 /nfs/dbraw/zinc/69/09/13/553690913.db2.gz QHWNOUIVIMVKQF-HSZRJFAPSA-N 1 0 530.094 3.317 50 0 KGAARO COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000020107950 553690919 /nfs/dbraw/zinc/69/09/19/553690919.db2.gz QHWNOUIVIMVKQF-QHCPKHFHSA-N 1 0 530.094 3.317 50 0 KGAARO CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000020107952 553690838 /nfs/dbraw/zinc/69/08/38/553690838.db2.gz RGRQULWOPWPOCO-VWLOTQADSA-N 1 0 523.703 3.444 50 0 KGAARO CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000020107954 553690848 /nfs/dbraw/zinc/69/08/48/553690848.db2.gz RGRQULWOPWPOCO-RUZDIDTESA-N 1 0 523.703 3.444 50 0 KGAARO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000020107956 553690853 /nfs/dbraw/zinc/69/08/53/553690853.db2.gz YSNUAAAGNUAXDT-DEOSSOPVSA-N 1 0 509.676 3.054 50 0 KGAARO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000020107958 553690906 /nfs/dbraw/zinc/69/09/06/553690906.db2.gz YSNUAAAGNUAXDT-XMMPIXPASA-N 1 0 509.676 3.054 50 0 KGAARO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000020107960 553690800 /nfs/dbraw/zinc/69/08/00/553690800.db2.gz HDBOBALIZDSANI-DEOSSOPVSA-N 1 0 527.666 3.193 50 0 KGAARO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000020107962 553690812 /nfs/dbraw/zinc/69/08/12/553690812.db2.gz HDBOBALIZDSANI-XMMPIXPASA-N 1 0 527.666 3.193 50 0 KGAARO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CC[NH+](CC)CC2)cc1 ZINC000020107964 553690897 /nfs/dbraw/zinc/69/08/97/553690897.db2.gz UUFQGGVPUPMACM-VWLOTQADSA-N 1 0 523.703 3.444 50 0 KGAARO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CC[NH+](CC)CC2)cc1 ZINC000020107966 553690863 /nfs/dbraw/zinc/69/08/63/553690863.db2.gz UUFQGGVPUPMACM-RUZDIDTESA-N 1 0 523.703 3.444 50 0 KGAARO CCOc1ccc(CC2(C[N@@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000020112534 553694578 /nfs/dbraw/zinc/69/45/78/553694578.db2.gz GYTOKEQPMBGCLR-SFHVURJKSA-N 1 0 509.603 3.301 50 0 biogenic KGAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000020113668 553695414 /nfs/dbraw/zinc/69/54/14/553695414.db2.gz PYYXJBCIMIGQET-VAVYLYDRSA-N 1 0 538.689 3.341 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000020113670 553695451 /nfs/dbraw/zinc/69/54/51/553695451.db2.gz PYYXJBCIMIGQET-ABYGYWHVSA-N 1 0 538.689 3.341 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000020113673 553695347 /nfs/dbraw/zinc/69/53/47/553695347.db2.gz PYYXJBCIMIGQET-IRPSRAIASA-N 1 0 538.689 3.341 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000020113676 553695384 /nfs/dbraw/zinc/69/53/84/553695384.db2.gz PYYXJBCIMIGQET-SVEHJYQDSA-N 1 0 538.689 3.341 50 0 KGAARO CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000020114976 553696298 /nfs/dbraw/zinc/69/62/98/553696298.db2.gz APZLVOVYAZDHRQ-HSZRJFAPSA-N 1 0 530.094 3.317 50 0 KGAARO CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000020114978 553696371 /nfs/dbraw/zinc/69/63/71/553696371.db2.gz APZLVOVYAZDHRQ-QHCPKHFHSA-N 1 0 530.094 3.317 50 0 KGAARO Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000020114992 553696255 /nfs/dbraw/zinc/69/62/55/553696255.db2.gz IKDYYVPBZJNSNC-QFIPXVFZSA-N 1 0 500.068 3.227 50 0 KGAARO Cc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000020114994 553696250 /nfs/dbraw/zinc/69/62/50/553696250.db2.gz IKDYYVPBZJNSNC-JOCHJYFZSA-N 1 0 500.068 3.227 50 0 KGAARO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCN2CC[NH+](C)CC2)cc1 ZINC000020115004 553696285 /nfs/dbraw/zinc/69/62/85/553696285.db2.gz APOAPEUDAKBWMX-QHCPKHFHSA-N 1 0 530.094 3.317 50 0 KGAARO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCN2CC[NH+](C)CC2)cc1 ZINC000020115006 553696273 /nfs/dbraw/zinc/69/62/73/553696273.db2.gz APOAPEUDAKBWMX-HSZRJFAPSA-N 1 0 530.094 3.317 50 0 KGAARO CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000020115100 553696277 /nfs/dbraw/zinc/69/62/77/553696277.db2.gz JZPVTGZSZHYVRP-XMMPIXPASA-N 1 0 527.666 3.193 50 0 KGAARO CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000020115102 553696259 /nfs/dbraw/zinc/69/62/59/553696259.db2.gz JZPVTGZSZHYVRP-DEOSSOPVSA-N 1 0 527.666 3.193 50 0 KGAARO CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCN2CC[NH+](C)CC2)cc1 ZINC000020115108 553696627 /nfs/dbraw/zinc/69/66/27/553696627.db2.gz WIIZSKUPNXEZLH-VWLOTQADSA-N 1 0 523.703 3.362 50 0 KGAARO CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCN2CC[NH+](C)CC2)cc1 ZINC000020115110 553696534 /nfs/dbraw/zinc/69/65/34/553696534.db2.gz WIIZSKUPNXEZLH-RUZDIDTESA-N 1 0 523.703 3.362 50 0 KGAARO CC[NH+]1CCN(CCCN2C(=S)N(c3ccc(C)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020115124 553696593 /nfs/dbraw/zinc/69/65/93/553696593.db2.gz HZACSGRHVRGXRM-DEOSSOPVSA-N 1 0 511.667 3.493 50 0 KGAARO CC[NH+]1CCN(CCCN2C(=S)N(c3ccc(C)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020115126 553696565 /nfs/dbraw/zinc/69/65/65/553696565.db2.gz HZACSGRHVRGXRM-XMMPIXPASA-N 1 0 511.667 3.493 50 0 KGAARO CC[NH+]1CCN(CCCN2C(=S)N(c3cccc(OC)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020115128 553696609 /nfs/dbraw/zinc/69/66/09/553696609.db2.gz XYYIHWXWRBXZFH-DEOSSOPVSA-N 1 0 527.666 3.193 50 0 KGAARO CC[NH+]1CCN(CCCN2C(=S)N(c3cccc(OC)c3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020115130 553696619 /nfs/dbraw/zinc/69/66/19/553696619.db2.gz XYYIHWXWRBXZFH-XMMPIXPASA-N 1 0 527.666 3.193 50 0 KGAARO C[NH+]1CCN(CCN2C(=S)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000020115191 553696883 /nfs/dbraw/zinc/69/68/83/553696883.db2.gz FGLAQKKMWGZGIQ-NRFANRHFSA-N 1 0 504.031 3.057 50 0 KGAARO C[NH+]1CCN(CCN2C(=S)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000020115193 553696838 /nfs/dbraw/zinc/69/68/38/553696838.db2.gz FGLAQKKMWGZGIQ-OAQYLSRUSA-N 1 0 504.031 3.057 50 0 KGAARO COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O ZINC000020117355 553590920 /nfs/dbraw/zinc/59/09/20/553590920.db2.gz DYUOZYJGJMVYMV-CLJLJLNGSA-N 1 0 526.703 3.090 50 0 KGAARO COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CC[NH+](C)CC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O ZINC000020117357 553591018 /nfs/dbraw/zinc/59/10/18/553591018.db2.gz DYUOZYJGJMVYMV-IZZNHLLZSA-N 1 0 526.703 3.090 50 0 KGAARO COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)[C@H](c1ccc(SC)cc1)N(C)C2=O ZINC000020117359 553590902 /nfs/dbraw/zinc/59/09/02/553590902.db2.gz DYUOZYJGJMVYMV-FTJBHMTQSA-N 1 0 526.703 3.090 50 0 KGAARO COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CC[NH+](C)CC1)[C@H](c1ccc(SC)cc1)N(C)C2=O ZINC000020117361 553591003 /nfs/dbraw/zinc/59/10/03/553591003.db2.gz DYUOZYJGJMVYMV-UIOOFZCWSA-N 1 0 526.703 3.090 50 0 KGAARO COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)CC1 ZINC000020136101 553593842 /nfs/dbraw/zinc/59/38/42/553593842.db2.gz ATSAOCXOPNWDFT-UHFFFAOYSA-N 1 0 530.673 3.371 50 0 KGAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc12 ZINC000020136118 553593815 /nfs/dbraw/zinc/59/38/15/553593815.db2.gz YLILHCGHLVBQSL-UHFFFAOYSA-N 1 0 500.647 3.363 50 0 KGAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(Cc4ccccc4)CC3)cc12 ZINC000020136212 553593845 /nfs/dbraw/zinc/59/38/45/553593845.db2.gz UIBPEAUSYHJYNL-UHFFFAOYSA-N 1 0 514.674 3.358 50 0 KGAARO CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155475 553599477 /nfs/dbraw/zinc/59/94/77/553599477.db2.gz ZNDQSLWMGZSNQX-WUFINQPMSA-N 1 0 520.674 3.075 50 0 KGAARO CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155477 553599400 /nfs/dbraw/zinc/59/94/00/553599400.db2.gz ZNDQSLWMGZSNQX-NSOVKSMOSA-N 1 0 520.674 3.075 50 0 KGAARO CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155479 553599431 /nfs/dbraw/zinc/59/94/31/553599431.db2.gz ZNDQSLWMGZSNQX-VSGBNLITSA-N 1 0 520.674 3.075 50 0 KGAARO CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155481 553599462 /nfs/dbraw/zinc/59/94/62/553599462.db2.gz ZNDQSLWMGZSNQX-IZLXSDGUSA-N 1 0 520.674 3.075 50 0 KGAARO CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCCN3CC[NH+](CC)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155495 553599395 /nfs/dbraw/zinc/59/93/95/553599395.db2.gz SPXLOTSDYPBALC-URLMMPGGSA-N 1 0 534.701 3.465 50 0 KGAARO CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCCCN3CC[NH+](CC)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155497 553599453 /nfs/dbraw/zinc/59/94/53/553599453.db2.gz SPXLOTSDYPBALC-VMPREFPWSA-N 1 0 534.701 3.465 50 0 KGAARO CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCCN3CC[NH+](CC)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155498 553599414 /nfs/dbraw/zinc/59/94/14/553599414.db2.gz SPXLOTSDYPBALC-FQLXRVMXSA-N 1 0 534.701 3.465 50 0 KGAARO CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCCN3CC[NH+](CC)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155500 553599439 /nfs/dbraw/zinc/59/94/39/553599439.db2.gz SPXLOTSDYPBALC-WDYNHAJCSA-N 1 0 534.701 3.465 50 0 KGAARO CCC[NH+]1CCN(CCCNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)CC1 ZINC000020216365 553614368 /nfs/dbraw/zinc/61/43/68/553614368.db2.gz QYFXLXJXBNEERY-UHFFFAOYSA-N 1 0 516.646 3.034 50 0 KGAARO CCC[NH+]1CCN(CCCNC(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)CC1 ZINC000020216412 553614417 /nfs/dbraw/zinc/61/44/17/553614417.db2.gz ZAVVKOJEUHNYEH-UHFFFAOYSA-N 1 0 500.647 3.333 50 0 KGAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccc(Cl)cc3Cl)c2c(=O)n(C)c1=O ZINC000020235310 553621708 /nfs/dbraw/zinc/62/17/08/553621708.db2.gz MMKJCCPERLNQNZ-UHFFFAOYSA-N 1 0 527.456 3.107 50 0 KGAARO CC(C)CCn1c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020235370 553621616 /nfs/dbraw/zinc/62/16/16/553621616.db2.gz CZJNCZLOXHYYAW-UHFFFAOYSA-N 1 0 514.674 3.387 50 0 KGAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1 ZINC000020239380 553625134 /nfs/dbraw/zinc/62/51/34/553625134.db2.gz JGJGJJSEPMFNEQ-REBWPMHBSA-N 1 0 516.664 3.163 50 0 KGAARO CC(C)[N@H+](CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O)Cc1ccccc1 ZINC000020240266 553626188 /nfs/dbraw/zinc/62/61/88/553626188.db2.gz PWCMXJJGFRQBGL-UHFFFAOYSA-N 1 0 524.687 3.354 50 0 KGAARO CCN1c2cc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)ccc2[S@](=O)c2ccccc2C1=O ZINC000020242927 553628141 /nfs/dbraw/zinc/62/81/41/553628141.db2.gz HIMDPXUODFJMAC-QNGWXLTQSA-N 1 0 516.667 3.381 50 0 KGAARO CCN1c2cc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)ccc2[S@@](=O)c2ccccc2C1=O ZINC000020242929 553628132 /nfs/dbraw/zinc/62/81/32/553628132.db2.gz HIMDPXUODFJMAC-DIPNUNPCSA-N 1 0 516.667 3.381 50 0 KGAARO O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc32)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020281614 553631380 /nfs/dbraw/zinc/63/13/80/553631380.db2.gz HJJOWHTZNCLTEH-UHFFFAOYSA-N 1 0 505.710 3.253 50 0 KGAARO Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CC[NH+](C2CCCC2)CC1)c1ccc(C(C)C)cc1 ZINC000020323160 553638259 /nfs/dbraw/zinc/63/82/59/553638259.db2.gz DSAPXICLZWEUNS-UHFFFAOYSA-N 1 0 501.697 3.442 50 0 KGAARO CCOc1cc2sc(N3CCC(C(=O)NCCCN4CC[NH+](C)CC4)CC3)nc2cc1Br ZINC000020388807 553644419 /nfs/dbraw/zinc/64/44/19/553644419.db2.gz LAHQBZMJHBDAQK-UHFFFAOYSA-N 1 0 524.529 3.428 50 0 KGAARO COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCCN4CC[NH+](Cc5ccccc5)CC4)C3)n2)cc1 ZINC000020530661 553670003 /nfs/dbraw/zinc/67/00/03/553670003.db2.gz JNXMVMOPYTUPPL-RUZDIDTESA-N 1 0 518.662 3.286 50 0 KGAARO COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCCN4CC[NH+](Cc5ccccc5)CC4)C3)n2)cc1 ZINC000020530664 553670055 /nfs/dbraw/zinc/67/00/55/553670055.db2.gz JNXMVMOPYTUPPL-VWLOTQADSA-N 1 0 518.662 3.286 50 0 KGAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)[C@@H](CCS(C)(=O)=O)N3Cc4ccccc4C3=O)CC2)c1 ZINC000020531514 553669945 /nfs/dbraw/zinc/66/99/45/553669945.db2.gz IGBODBQMTGONNW-AREMUKBSSA-N 1 0 511.688 3.091 50 0 KGAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)[C@H](CCS(C)(=O)=O)N3Cc4ccccc4C3=O)CC2)c1 ZINC000020531515 553670028 /nfs/dbraw/zinc/67/00/28/553670028.db2.gz IGBODBQMTGONNW-SANMLTNESA-N 1 0 511.688 3.091 50 0 KGAARO CS(=O)(=O)CC[C@H](C(=O)NCC1CC[NH+](Cc2cccc(Cl)c2)CC1)N1Cc2ccccc2C1=O ZINC000020531516 553669966 /nfs/dbraw/zinc/66/99/66/553669966.db2.gz BZJNVQSZYIHNRP-XMMPIXPASA-N 1 0 518.079 3.128 50 0 KGAARO COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)c1 ZINC000020572303 553674556 /nfs/dbraw/zinc/67/45/56/553674556.db2.gz BFDGTYNIQISKPM-GBXYDCMPSA-N 1 0 510.525 3.483 50 0 KGAARO COc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)c1 ZINC000020572305 553674591 /nfs/dbraw/zinc/67/45/91/553674591.db2.gz BFDGTYNIQISKPM-APSVEGKFSA-N 1 0 510.525 3.483 50 0 KGAARO COc1ccc(-n2ncc(C(=O)NCCCN3CC[NH+](C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000020576007 553675741 /nfs/dbraw/zinc/67/57/41/553675741.db2.gz GLRRXDBCNJDJAX-UHFFFAOYSA-N 1 0 540.709 3.363 50 0 KGAARO C[NH+]1CCN(CCCNC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020576059 553675770 /nfs/dbraw/zinc/67/57/70/553675770.db2.gz WZVRHFFNHKHIFG-UHFFFAOYSA-N 1 0 510.683 3.354 50 0 KGAARO C[NH+]1CCN(CCCNC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020576125 553676099 /nfs/dbraw/zinc/67/60/99/553676099.db2.gz JWKDWLIKKFBINJ-UHFFFAOYSA-N 1 0 528.673 3.493 50 0 KGAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000020611014 553678993 /nfs/dbraw/zinc/67/89/93/553678993.db2.gz DQGWYEUEMBFIPM-CPBHOCDRSA-N 1 0 506.562 3.340 50 0 biogenic KGAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000020611016 553679022 /nfs/dbraw/zinc/67/90/22/553679022.db2.gz DQGWYEUEMBFIPM-YRIIQKNPSA-N 1 0 506.562 3.340 50 0 biogenic KGAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000020611503 553679432 /nfs/dbraw/zinc/67/94/32/553679432.db2.gz BHRQPLVUCJKWAD-YKEGNUIGSA-N 1 0 506.562 3.340 50 0 biogenic KGAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000020611505 553679391 /nfs/dbraw/zinc/67/93/91/553679391.db2.gz BHRQPLVUCJKWAD-LFNVBFKESA-N 1 0 506.562 3.340 50 0 biogenic KGAARO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccc(Cl)cc1)N2 ZINC000020680408 553688002 /nfs/dbraw/zinc/68/80/02/553688002.db2.gz KFYXYGIKVZMRDQ-QHCPKHFHSA-N 1 0 519.067 3.293 50 0 KGAARO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccc(Cl)cc1)N2 ZINC000020680412 553687969 /nfs/dbraw/zinc/68/79/69/553687969.db2.gz KFYXYGIKVZMRDQ-HSZRJFAPSA-N 1 0 519.067 3.293 50 0 KGAARO O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccc(F)cc1Cl)N2 ZINC000020680432 553687978 /nfs/dbraw/zinc/68/79/78/553687978.db2.gz CCPDMVSDNZJTQZ-QFIPXVFZSA-N 1 0 523.030 3.042 50 0 KGAARO O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccc(F)cc1Cl)N2 ZINC000020680436 553688029 /nfs/dbraw/zinc/68/80/29/553688029.db2.gz CCPDMVSDNZJTQZ-JOCHJYFZSA-N 1 0 523.030 3.042 50 0 KGAARO CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)c3c2)CC1 ZINC000020682196 553688250 /nfs/dbraw/zinc/68/82/50/553688250.db2.gz QFNOPBLACROFKZ-BGYRXZFFSA-N 1 0 502.681 3.047 50 0 KGAARO CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCC[NH+]4C[C@H](C)C[C@@H](C)C4)c3c2)CC1 ZINC000020682201 553688282 /nfs/dbraw/zinc/68/82/82/553688282.db2.gz QFNOPBLACROFKZ-WOJBJXKFSA-N 1 0 502.681 3.047 50 0 KGAARO CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCC[NH+]4C[C@@H](C)C[C@H](C)C4)c3c2)CC1 ZINC000020682207 553688285 /nfs/dbraw/zinc/68/82/85/553688285.db2.gz QFNOPBLACROFKZ-PMACEKPBSA-N 1 0 502.681 3.047 50 0 KGAARO CC(C)C[NH+](CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)CC(C)C ZINC000020682235 553688276 /nfs/dbraw/zinc/68/82/76/553688276.db2.gz YRYVXBVKCYMSJV-UHFFFAOYSA-N 1 0 504.697 3.293 50 0 KGAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc21 ZINC000020683168 553688506 /nfs/dbraw/zinc/68/85/06/553688506.db2.gz NRWFBWUVTVMYOW-FQEVSTJZSA-N 1 0 502.681 3.477 50 0 KGAARO O=C(NCCC[NH+]1CCC(c2ccccc2)CC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000020686411 553689311 /nfs/dbraw/zinc/68/93/11/553689311.db2.gz QMFHZKQIKBCIQD-UHFFFAOYSA-N 1 0 522.671 3.312 50 0 KGAARO C[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)c2c1 ZINC000020686675 553689282 /nfs/dbraw/zinc/68/92/82/553689282.db2.gz GYCBEEARDLAWRF-HXUWFJFHSA-N 1 0 522.671 3.269 50 0 KGAARO C[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)c2c1 ZINC000020686679 553689221 /nfs/dbraw/zinc/68/92/21/553689221.db2.gz GYCBEEARDLAWRF-FQEVSTJZSA-N 1 0 522.671 3.269 50 0 KGAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc32)C1 ZINC000020686756 553689254 /nfs/dbraw/zinc/68/92/54/553689254.db2.gz WPERURXSMBHWJK-AQNXPRMDSA-N 1 0 502.681 3.189 50 0 KGAARO CC(C)C[NH+](CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc21)CC(C)C ZINC000020686772 553689367 /nfs/dbraw/zinc/68/93/67/553689367.db2.gz RDFRUVDGQFSTMD-FQEVSTJZSA-N 1 0 504.697 3.435 50 0 KGAARO COc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NCC[NH+]3CCCC3)C2=O)cc1Br ZINC000020732431 553692431 /nfs/dbraw/zinc/69/24/31/553692431.db2.gz YUPVSNSVGJMYKX-JCMHNJIXSA-N 1 0 500.393 3.436 50 0 KGAARO O=C(c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccc(F)cc1)N2)N1CC[NH+](C2CCCCC2)CC1 ZINC000020767972 553697719 /nfs/dbraw/zinc/69/77/19/553697719.db2.gz PTGIHPRAJCDGSD-VWLOTQADSA-N 1 0 528.650 3.264 50 0 KGAARO O=C(c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccc(F)cc1)N2)N1CC[NH+](C2CCCCC2)CC1 ZINC000020767978 553697730 /nfs/dbraw/zinc/69/77/30/553697730.db2.gz PTGIHPRAJCDGSD-RUZDIDTESA-N 1 0 528.650 3.264 50 0 KGAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)CC1 ZINC000021648059 553715478 /nfs/dbraw/zinc/71/54/78/553715478.db2.gz ZLZGJQHPXNZUMZ-RQWLHQTBSA-N 1 0 504.628 3.294 50 0 KGAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)CC1 ZINC000021648064 553715544 /nfs/dbraw/zinc/71/55/44/553715544.db2.gz ZLZGJQHPXNZUMZ-ZJVMWOEPSA-N 1 0 504.628 3.294 50 0 KGAARO CCCCN1C(=O)c2cc(C(=O)N3CCC([NH+]4CCCCC4)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021878104 553719994 /nfs/dbraw/zinc/71/99/94/553719994.db2.gz VMKWQBBKZYDADA-NDEPHWFRSA-N 1 0 512.699 3.047 50 0 KGAARO CCCCN1C(=O)c2cc(C(=O)N3CCC([NH+]4CCCCC4)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021878106 553719946 /nfs/dbraw/zinc/71/99/46/553719946.db2.gz VMKWQBBKZYDADA-MUUNZHRXSA-N 1 0 512.699 3.047 50 0 KGAARO CC[NH+]1CCN(CCNC(=O)CN(C)c2nn3c(nc(-c4cccc(C)c4)c3NC(C)(C)C)s2)CC1 ZINC000021884002 553720786 /nfs/dbraw/zinc/72/07/86/553720786.db2.gz CDDPUDZLUXIMRG-UHFFFAOYSA-N 1 0 512.728 3.167 50 0 KGAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000022784367 553749782 /nfs/dbraw/zinc/74/97/82/553749782.db2.gz NONPDCHQPDLOKJ-UHFFFAOYSA-N 1 0 513.429 3.096 50 0 KGAARO OCCN1CC[NH+](C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 ZINC000022798223 553751159 /nfs/dbraw/zinc/75/11/59/553751159.db2.gz WVHKIMWWXXERDR-QGZVFWFLSA-N 1 0 511.258 3.290 50 0 KGAARO OCCN1CC[NH+](C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 ZINC000022798230 553751126 /nfs/dbraw/zinc/75/11/26/553751126.db2.gz WVHKIMWWXXERDR-KRWDZBQOSA-N 1 0 511.258 3.290 50 0 KGAARO Cc1ccc(OCCOC[C@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1C ZINC000022822234 553751678 /nfs/dbraw/zinc/75/16/78/553751678.db2.gz YDPDBKHPSKNDGD-RUZDIDTESA-N 1 0 531.653 3.127 50 0 KGAARO Cc1ccc(OCCOC[C@@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1C ZINC000022822242 553751707 /nfs/dbraw/zinc/75/17/07/553751707.db2.gz YDPDBKHPSKNDGD-VWLOTQADSA-N 1 0 531.653 3.127 50 0 KGAARO CCOC(=O)C1=C(CN2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000022828636 553754136 /nfs/dbraw/zinc/75/41/36/553754136.db2.gz IDFXRZSTFMUSHL-PTKQKJFBSA-N 1 0 522.646 3.173 50 0 KGAARO CCOC(=O)C1=C(CN2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000022828639 553754054 /nfs/dbraw/zinc/75/40/54/553754054.db2.gz IDFXRZSTFMUSHL-QZZTYRPZSA-N 1 0 522.646 3.173 50 0 KGAARO COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CC[NH+](CCO)CC2)cc1 ZINC000022930887 553767762 /nfs/dbraw/zinc/76/77/62/553767762.db2.gz SEVWQVZRKMZFJP-XMMPIXPASA-N 1 0 515.452 3.135 50 0 KGAARO COc1ccccc1NC(=S)NCCCN1CC[NH+](CCCNC(=S)Nc2ccccc2OC)CC1 ZINC000022940015 553768420 /nfs/dbraw/zinc/76/84/20/553768420.db2.gz QOVHGKJVFZEJTI-UHFFFAOYSA-N 1 0 530.764 3.375 50 0 KGAARO COc1ccc(N(C[C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000023118686 553770741 /nfs/dbraw/zinc/77/07/41/553770741.db2.gz VGVPUQUIGDGAID-SANMLTNESA-N 1 0 509.672 3.378 50 0 KGAARO COc1ccc(N(C[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000023118688 553770632 /nfs/dbraw/zinc/77/06/32/553770632.db2.gz VGVPUQUIGDGAID-AREMUKBSSA-N 1 0 509.672 3.378 50 0 KGAARO CC(C)[NH+](CCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C[C@@H]1CCCO1)C(C)C ZINC000023331237 553773292 /nfs/dbraw/zinc/77/32/92/553773292.db2.gz AUUIMDBUFLFFBX-FQEVSTJZSA-N 1 0 510.726 3.447 50 0 KGAARO CC(C)[NH+](CCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C[C@H]1CCCO1)C(C)C ZINC000023331239 553773293 /nfs/dbraw/zinc/77/32/93/553773293.db2.gz AUUIMDBUFLFFBX-HXUWFJFHSA-N 1 0 510.726 3.447 50 0 KGAARO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000026571964 553819453 /nfs/dbraw/zinc/81/94/53/553819453.db2.gz QWAXKHKRTORLEM-NSVAWXKESA-N 1 0 670.855 3.092 50 0 KGAARO COc1ccc(-n2nc(C(=O)NCC(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c3ccccc3c2=O)cc1OC ZINC000029748091 553849475 /nfs/dbraw/zinc/84/94/75/553849475.db2.gz YOCBOSQUEFGRGL-UHFFFAOYSA-N 1 0 619.122 3.115 50 0 KGAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C ZINC000029748744 553850125 /nfs/dbraw/zinc/85/01/25/553850125.db2.gz QKSWXWAZXICSEC-NZQKXSOJSA-N 1 0 579.126 3.370 50 0 KGAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C ZINC000029748746 553850135 /nfs/dbraw/zinc/85/01/35/553850135.db2.gz QKSWXWAZXICSEC-REWPJTCUSA-N 1 0 579.126 3.370 50 0 KGAARO O=C(NCC[NH+]1CCCCCC1)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1cccc(Br)c1)N2 ZINC000029749687 553852500 /nfs/dbraw/zinc/85/25/00/553852500.db2.gz YRKWWYHSTFQIRY-QHCPKHFHSA-N 1 0 563.518 3.403 50 0 KGAARO O=C(NCC[NH+]1CCCCCC1)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1cccc(Br)c1)N2 ZINC000029749689 553852471 /nfs/dbraw/zinc/85/24/71/553852471.db2.gz YRKWWYHSTFQIRY-HSZRJFAPSA-N 1 0 563.518 3.403 50 0 KGAARO CCN(CC)C(=O)Cn1c2ccccc2c(=O)n(Cc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2)c1=O ZINC000029749906 553852822 /nfs/dbraw/zinc/85/28/22/553852822.db2.gz XKHXGQDRRUNGLW-UHFFFAOYSA-N 1 0 581.717 3.474 50 0 KGAARO CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCN2CC[NH+](CC)CC2)cc1 ZINC000029752635 553853990 /nfs/dbraw/zinc/85/39/90/553853990.db2.gz HFFOXGYSNMZOAK-MHZLTWQESA-N 1 0 623.776 3.399 50 0 KGAARO CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCN2CC[NH+](CC)CC2)cc1 ZINC000029752636 553853970 /nfs/dbraw/zinc/85/39/70/553853970.db2.gz HFFOXGYSNMZOAK-HHHXNRCGSA-N 1 0 623.776 3.399 50 0 KGAARO COCCn1c(SCC(=O)NC[C@H](c2ccccc2)[NH+](C)C)nc2sc3c(c2c1=O)CCCC3 ZINC000032636319 553871225 /nfs/dbraw/zinc/87/12/25/553871225.db2.gz RHZHAWKAZJUPTF-LJQANCHMSA-N 1 0 500.690 3.494 50 0 KGAARO COCCn1c(SCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)nc2sc3c(c2c1=O)CCCC3 ZINC000032636321 553871272 /nfs/dbraw/zinc/87/12/72/553871272.db2.gz RHZHAWKAZJUPTF-IBGZPJMESA-N 1 0 500.690 3.494 50 0 KGAARO COc1ccc([C@@H](CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)[NH+]2CCCCC2)cc1 ZINC000032969129 553882735 /nfs/dbraw/zinc/88/27/35/553882735.db2.gz JZVTWMUOTYRICJ-JOCHJYFZSA-N 1 0 524.481 3.470 50 0 KGAARO COc1ccc([C@H](CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)[NH+]2CCCCC2)cc1 ZINC000032969131 553882820 /nfs/dbraw/zinc/88/28/20/553882820.db2.gz JZVTWMUOTYRICJ-QFIPXVFZSA-N 1 0 524.481 3.470 50 0 KGAARO COc1ccccc1[C@@H](CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)[NH+]1CCCC1 ZINC000032983087 553884826 /nfs/dbraw/zinc/88/48/26/553884826.db2.gz DOPBNWQXNBRKSJ-HXUWFJFHSA-N 1 0 510.454 3.079 50 0 KGAARO COc1ccccc1[C@H](CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)[NH+]1CCCC1 ZINC000032983088 553884766 /nfs/dbraw/zinc/88/47/66/553884766.db2.gz DOPBNWQXNBRKSJ-FQEVSTJZSA-N 1 0 510.454 3.079 50 0 KGAARO C[NH+](C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1 ZINC000032989057 553886813 /nfs/dbraw/zinc/88/68/13/553886813.db2.gz YAWMZCKLDJDBHO-SANMLTNESA-N 1 0 510.635 3.369 50 0 KGAARO C[NH+](C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1 ZINC000032989059 553886801 /nfs/dbraw/zinc/88/68/01/553886801.db2.gz YAWMZCKLDJDBHO-AREMUKBSSA-N 1 0 510.635 3.369 50 0 KGAARO CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CC[NH+](CC)CC2)sc1C ZINC000033000535 553888000 /nfs/dbraw/zinc/88/80/00/553888000.db2.gz QKJHFONQFDXCLL-UHFFFAOYSA-N 1 0 506.694 3.034 50 0 KGAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(OCC(C)C)cc2)CC1 ZINC000033000546 553888098 /nfs/dbraw/zinc/88/80/98/553888098.db2.gz VDSOQXRWAXVHHU-UHFFFAOYSA-N 1 0 530.691 3.137 50 0 KGAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCC[NH+]4CCCCC4)CC3)s2)cc1 ZINC000033024857 553889491 /nfs/dbraw/zinc/88/94/91/553889491.db2.gz YKUGEUYTIPNMEZ-UHFFFAOYSA-N 1 0 512.680 3.333 50 0 KGAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCC[NH+]4CCCCCC4)CC3)s2)cc1 ZINC000033024858 553889506 /nfs/dbraw/zinc/88/95/06/553889506.db2.gz WATMEOCIHKQQCQ-UHFFFAOYSA-N 1 0 512.680 3.333 50 0 KGAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCC[N@H+]4CCCC[C@H]4C)CC3)s2)cc1 ZINC000033024859 553889433 /nfs/dbraw/zinc/88/94/33/553889433.db2.gz AEEMAMRYKHTSFI-LJQANCHMSA-N 1 0 512.680 3.332 50 0 KGAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCC[N@H+]4CCCC[C@@H]4C)CC3)s2)cc1 ZINC000033024860 553889468 /nfs/dbraw/zinc/88/94/68/553889468.db2.gz AEEMAMRYKHTSFI-IBGZPJMESA-N 1 0 512.680 3.332 50 0 KGAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCC[C@H](C)[NH+]4CCCC4)CC3)s2)cc1 ZINC000033024865 553889430 /nfs/dbraw/zinc/88/94/30/553889430.db2.gz FJNXBWQYJZZREA-IBGZPJMESA-N 1 0 512.680 3.332 50 0 KGAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCC[C@@H](C)[NH+]4CCCC4)CC3)s2)cc1 ZINC000033024866 553889419 /nfs/dbraw/zinc/88/94/19/553889419.db2.gz FJNXBWQYJZZREA-LJQANCHMSA-N 1 0 512.680 3.332 50 0 KGAARO CC[NH+](CC)CCNC(=O)CC1CCN(C(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1 ZINC000033024883 553889410 /nfs/dbraw/zinc/88/94/10/553889410.db2.gz HHDXARXXIGQECP-UHFFFAOYSA-N 1 0 507.060 3.144 50 0 KGAARO O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1)NCC[NH+]1CCCCC1 ZINC000033024892 553889484 /nfs/dbraw/zinc/88/94/84/553889484.db2.gz OITSEEZWGNLTCF-UHFFFAOYSA-N 1 0 519.071 3.288 50 0 KGAARO CCC[NH+]1CCN(C(=O)CC2CCN(C(=O)c3nnc(C(=O)Nc4cccc(Cl)c4)s3)CC2)CC1 ZINC000033024893 553889518 /nfs/dbraw/zinc/88/95/18/553889518.db2.gz DCEASQYWKXVBJC-UHFFFAOYSA-N 1 0 519.071 3.240 50 0 KGAARO O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)CC1)NCCC[NH+]1CCCCCC1 ZINC000033024955 553889862 /nfs/dbraw/zinc/88/98/62/553889862.db2.gz MVVYVRNAAYDRKT-UHFFFAOYSA-N 1 0 512.680 3.415 50 0 KGAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CC2CCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)CC2)C1 ZINC000033024962 553889809 /nfs/dbraw/zinc/88/98/09/553889809.db2.gz UPZZKFKPXODQPL-LJQANCHMSA-N 1 0 512.680 3.271 50 0 KGAARO C[C@H]1CCC[N@H+](CCCNC(=O)CC2CCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)CC2)C1 ZINC000033024963 553889824 /nfs/dbraw/zinc/88/98/24/553889824.db2.gz UPZZKFKPXODQPL-IBGZPJMESA-N 1 0 512.680 3.271 50 0 KGAARO C[N@H+](CCNC(=O)CC1CCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)CC1)C1CCCCC1 ZINC000033024965 553889894 /nfs/dbraw/zinc/88/98/94/553889894.db2.gz DBDADMKAHKKZNE-UHFFFAOYSA-N 1 0 512.680 3.413 50 0 KGAARO O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)CC1)NCC[NH+]1CCCCC1 ZINC000033025058 553890356 /nfs/dbraw/zinc/89/03/56/553890356.db2.gz DHEZXRBTUBXISE-UHFFFAOYSA-N 1 0 519.071 3.288 50 0 KGAARO O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)CC1)NCCC[NH+]1CCCC1 ZINC000033025072 553890469 /nfs/dbraw/zinc/89/04/69/553890469.db2.gz ACLZEPWURSFKKR-UHFFFAOYSA-N 1 0 519.071 3.288 50 0 KGAARO C[NH+]1CCN(CCNC(=O)c2cccc(NC(=O)c3nnc(COc4ccc(Cl)cc4)s3)c2)CC1 ZINC000033027151 553891065 /nfs/dbraw/zinc/89/10/65/553891065.db2.gz UHBQDUZZMVRXHO-UHFFFAOYSA-N 1 0 515.039 3.000 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)c2cccc(NC(=O)c3nnc(COc4ccccc4)s3)c2)CC1 ZINC000033027257 553891013 /nfs/dbraw/zinc/89/10/13/553891013.db2.gz DVUNVPJRQSNGPC-UHFFFAOYSA-N 1 0 508.648 3.127 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)c2ccc(NC(=O)c3nnc(COc4ccccc4)s3)cc2)CC1 ZINC000033027995 553891119 /nfs/dbraw/zinc/89/11/19/553891119.db2.gz HCWRXKJPIYRXKZ-UHFFFAOYSA-N 1 0 508.648 3.127 50 0 KGAARO COc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCC[NH+]4CCCC4)cc3)s2)cc1OC ZINC000033032036 553891672 /nfs/dbraw/zinc/89/16/72/553891672.db2.gz SGEZHEPRDLUNEP-UHFFFAOYSA-N 1 0 511.604 3.212 50 0 KGAARO Cc1cccc(N2CCN(C(=O)c3ccc(N4CC[NH2+]CC4)c(NS(=O)(=O)c4ccccc4)c3)CC2)c1 ZINC000033033029 553891868 /nfs/dbraw/zinc/89/18/68/553891868.db2.gz PKDHFPCQHYFBHF-UHFFFAOYSA-N 1 0 519.671 3.168 50 0 KGAARO CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000033033062 553891643 /nfs/dbraw/zinc/89/16/43/553891643.db2.gz WREKQSBXVRILSJ-UHFFFAOYSA-N 1 0 501.653 3.118 50 0 KGAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033177 553891851 /nfs/dbraw/zinc/89/18/51/553891851.db2.gz GDNRJNLCCSYBIU-UHFFFAOYSA-N 1 0 519.671 3.168 50 0 KGAARO O=C(c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1)N1CCOCC1 ZINC000033033228 553892034 /nfs/dbraw/zinc/89/20/34/553892034.db2.gz BAEFRVPHRMFTCC-UHFFFAOYSA-N 1 0 512.676 3.417 50 0 KGAARO CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000033033263 553892184 /nfs/dbraw/zinc/89/21/84/553892184.db2.gz KCJFGXHOGLXBKY-UHFFFAOYSA-N 1 0 504.653 3.176 50 0 KGAARO Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1N1CC[NH2+]CC1 ZINC000033033507 553892578 /nfs/dbraw/zinc/89/25/78/553892578.db2.gz ZMFOIIAIHIKNLO-UHFFFAOYSA-N 1 0 519.671 3.168 50 0 KGAARO Cc1noc(/C=C/c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCCC2)CC1 ZINC000033058823 553903819 /nfs/dbraw/zinc/90/38/19/553903819.db2.gz VNENLCKHBLQYJN-ZHACJKMWSA-N 1 0 500.665 3.465 50 0 KGAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)CC1 ZINC000033058890 553904053 /nfs/dbraw/zinc/90/40/53/553904053.db2.gz XPOVSPOOVDTCDF-CMDGGOBGSA-N 1 0 504.628 3.247 50 0 KGAARO Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCCC2)CC1 ZINC000033058937 553904398 /nfs/dbraw/zinc/90/43/98/553904398.db2.gz PUIOJYKNDIMEQG-MDZDMXLPSA-N 1 0 504.628 3.295 50 0 KGAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(F)cc3F)CC2)CC1 ZINC000033059048 553905130 /nfs/dbraw/zinc/90/51/30/553905130.db2.gz FSFGQCVQGLFMMS-FNORWQNLSA-N 1 0 522.618 3.387 50 0 KGAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(F)cc2F)CC1 ZINC000033059055 553905117 /nfs/dbraw/zinc/90/51/17/553905117.db2.gz CCAHHCZVQYLNCV-WFNSPDMASA-N 1 0 522.618 3.433 50 0 KGAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(F)cc2F)CC1 ZINC000033059056 553905150 /nfs/dbraw/zinc/90/51/50/553905150.db2.gz CCAHHCZVQYLNCV-OEAKIKGJSA-N 1 0 522.618 3.433 50 0 KGAARO Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NCC[NH+]2CCCC2)CC1 ZINC000033059078 553905093 /nfs/dbraw/zinc/90/50/93/553905093.db2.gz XIOLDVOPKDODBE-FNORWQNLSA-N 1 0 508.591 3.044 50 0 KGAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)C2)CC1 ZINC000033250657 553912051 /nfs/dbraw/zinc/91/20/51/553912051.db2.gz WXSSCHGFRXRKEA-HRBBJJPOSA-N 1 0 500.665 3.417 50 0 KGAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)C2)CC1 ZINC000033250658 553912057 /nfs/dbraw/zinc/91/20/57/553912057.db2.gz WXSSCHGFRXRKEA-RGPPVUSESA-N 1 0 500.665 3.417 50 0 KGAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)CC1 ZINC000033250765 553912409 /nfs/dbraw/zinc/91/24/09/553912409.db2.gz AQJOFXSGLPFAIO-RQWLHQTBSA-N 1 0 504.628 3.247 50 0 KGAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)C2)CC1 ZINC000033250766 553912418 /nfs/dbraw/zinc/91/24/18/553912418.db2.gz AQJOFXSGLPFAIO-ZJVMWOEPSA-N 1 0 504.628 3.247 50 0 KGAARO Cc1nn(CCCC(=O)NCCC[NH+]2CCCCC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261392 553916134 /nfs/dbraw/zinc/91/61/34/553916134.db2.gz JJLIYNDGOCPIDH-UHFFFAOYSA-N 1 0 501.635 3.454 50 0 KGAARO Cc1nn(CCCC(=O)NCC[N@H+]2CCCC[C@H]2C)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261393 553916335 /nfs/dbraw/zinc/91/63/35/553916335.db2.gz JMYFLVVQJAVSQU-OAQYLSRUSA-N 1 0 501.635 3.452 50 0 KGAARO Cc1nn(CCCC(=O)NCC[N@H+]2CCCC[C@@H]2C)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261394 553916224 /nfs/dbraw/zinc/91/62/24/553916224.db2.gz JMYFLVVQJAVSQU-NRFANRHFSA-N 1 0 501.635 3.452 50 0 KGAARO Cc1nn(CCCC(=O)NCC[C@H](C)[NH+]2CCCC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261403 553916240 /nfs/dbraw/zinc/91/62/40/553916240.db2.gz GKKHRTIKZXBJRN-NRFANRHFSA-N 1 0 501.635 3.452 50 0 KGAARO Cc1nn(CCCC(=O)NCC[C@@H](C)[NH+]2CCCC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261404 553916313 /nfs/dbraw/zinc/91/63/13/553916313.db2.gz GKKHRTIKZXBJRN-OAQYLSRUSA-N 1 0 501.635 3.452 50 0 KGAARO O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000033356049 553938598 /nfs/dbraw/zinc/93/85/98/553938598.db2.gz LMPFVUAKGGRPEM-UHFFFAOYSA-N 1 0 571.722 3.341 50 0 KGAARO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CC[NH2+]CCCN1CCOCC1 ZINC000033479595 553961039 /nfs/dbraw/zinc/96/10/39/553961039.db2.gz XPFPHUFQMURPQF-UHFFFAOYSA-N 1 0 505.637 3.250 50 0 KGAARO CN(C)c1nc(N2CC[NH+](C3CCCCC3)CC2)nc2c1CN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000034676885 553983300 /nfs/dbraw/zinc/98/33/00/553983300.db2.gz IXMGZKIZLDPGCU-UHFFFAOYSA-N 1 0 519.115 3.398 50 0 KGAARO COc1ccc(C(=O)Nc2nccnc2C(=O)NC2CC[NH+](Cc3cc(OC)ccc3OC)CC2)cc1 ZINC000034716970 553995593 /nfs/dbraw/zinc/99/55/93/553995593.db2.gz FZGNEJJZDBYXHD-UHFFFAOYSA-N 1 0 505.575 3.149 50 0 KGAARO CN(C)c1nc(N2CC[NH+](C3CCCCC3)CC2)nc2c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000034756694 553999469 /nfs/dbraw/zinc/99/94/69/553999469.db2.gz TXXHIVRLPOSTON-UHFFFAOYSA-N 1 0 519.115 3.398 50 0 KGAARO CN1C2=C(C(=O)N(CC(=O)N(CC[NH+](C)C)Cc3ccccc3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000034792119 554007824 /nfs/dbraw/zinc/00/78/24/554007824.db2.gz WJVZBUCNGVJCSU-DEOSSOPVSA-N 1 0 529.563 3.088 50 0 KGAARO CN1C2=C(C(=O)N(CC(=O)N(CC[NH+](C)C)Cc3ccccc3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000034792120 554007747 /nfs/dbraw/zinc/00/77/47/554007747.db2.gz WJVZBUCNGVJCSU-XMMPIXPASA-N 1 0 529.563 3.088 50 0 KGAARO CCN1C2=C(C(=O)N(CC(=O)N3CC[NH+](C4CCCC4)CC3)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793363 554008549 /nfs/dbraw/zinc/00/85/49/554008549.db2.gz HKMBEGRYKDXPSK-QHCPKHFHSA-N 1 0 520.461 3.263 50 0 KGAARO CCN1C2=C(C(=O)N(CC(=O)N3CC[NH+](C4CCCC4)CC3)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793365 554008592 /nfs/dbraw/zinc/00/85/92/554008592.db2.gz HKMBEGRYKDXPSK-HSZRJFAPSA-N 1 0 520.461 3.263 50 0 KGAARO CCN1C2=C(C(=O)N(CCC(=O)NCC[NH+]3CCCCC3)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793486 554008612 /nfs/dbraw/zinc/00/86/12/554008612.db2.gz SJMGIIAVLYTMQW-QFIPXVFZSA-N 1 0 508.450 3.168 50 0 KGAARO CCN1C2=C(C(=O)N(CCC(=O)NCC[NH+]3CCCCC3)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793489 554008619 /nfs/dbraw/zinc/00/86/19/554008619.db2.gz SJMGIIAVLYTMQW-JOCHJYFZSA-N 1 0 508.450 3.168 50 0 KGAARO CCN1C2=C(C(=O)N(CCC(=O)N3CCC([NH+](C)C)CC3)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793510 554008767 /nfs/dbraw/zinc/00/87/67/554008767.db2.gz JCZFNOPLYFBIIN-QFIPXVFZSA-N 1 0 508.450 3.119 50 0 KGAARO CCN1C2=C(C(=O)N(CCC(=O)N3CCC([NH+](C)C)CC3)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793513 554008813 /nfs/dbraw/zinc/00/88/13/554008813.db2.gz JCZFNOPLYFBIIN-JOCHJYFZSA-N 1 0 508.450 3.119 50 0 KGAARO CCOC(=O)CCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034830496 554016094 /nfs/dbraw/zinc/01/60/94/554016094.db2.gz NCRZKRVYZDFSOR-SANMLTNESA-N 1 0 501.624 3.239 50 0 KGAARO CCOC(=O)CCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034830497 554016157 /nfs/dbraw/zinc/01/61/57/554016157.db2.gz NCRZKRVYZDFSOR-AREMUKBSSA-N 1 0 501.624 3.239 50 0 KGAARO COCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)c1ccc2c(c1)OCO2 ZINC000034831284 554016910 /nfs/dbraw/zinc/01/69/10/554016910.db2.gz AZKKJDBECRDAOS-UHFFFAOYSA-N 1 0 509.582 3.089 50 0 KGAARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)c3ccc4c(c3)OCO4)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831850 554017283 /nfs/dbraw/zinc/01/72/83/554017283.db2.gz QZXDYJFJYXCVFR-UHFFFAOYSA-N 1 0 523.609 3.479 50 0 KGAARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)c3ccc4c(c3)OCO4)c(C)nn2-c2ccccc2)CC1 ZINC000034831875 554017641 /nfs/dbraw/zinc/01/76/41/554017641.db2.gz MXDBKRLPLYHESB-UHFFFAOYSA-N 1 0 505.619 3.340 50 0 KGAARO CC[NH+]1CCN(c2c(CN(CCOC)S(=O)(=O)c3ccccc3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831889 554017680 /nfs/dbraw/zinc/01/76/80/554017680.db2.gz UUARREJZMGHOQN-UHFFFAOYSA-N 1 0 515.655 3.299 50 0 KGAARO CC[NH+]1CCN(c2c(CN(CCOC)S(=O)(=O)c3ccc(F)cc3)c(C)nn2-c2ccccc2)CC1 ZINC000034831890 554017654 /nfs/dbraw/zinc/01/76/54/554017654.db2.gz AWWRATQFEPDYMH-UHFFFAOYSA-N 1 0 515.655 3.299 50 0 KGAARO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1 ZINC000034834862 554019340 /nfs/dbraw/zinc/01/93/40/554019340.db2.gz ULPVOQDGNMZAFZ-UHFFFAOYSA-N 1 0 515.655 3.299 50 0 KGAARO COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000034834887 554019285 /nfs/dbraw/zinc/01/92/85/554019285.db2.gz UUZLAIMFHQPCQG-UHFFFAOYSA-N 1 0 511.692 3.468 50 0 KGAARO COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000034834894 554019368 /nfs/dbraw/zinc/01/93/68/554019368.db2.gz OEXGRCKXSFEDDX-UHFFFAOYSA-N 1 0 527.691 3.169 50 0 KGAARO CCOC(=O)CNC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C(C)C)CC1)C(C)C ZINC000034835900 554020259 /nfs/dbraw/zinc/02/02/59/554020259.db2.gz ZXTLMXUAUQWEDP-UHFFFAOYSA-N 1 0 502.635 3.333 50 0 KGAARO COc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)NCCc4ccc(OC)c(OC)c4)CC3)CC2)cc1 ZINC000034915874 554030186 /nfs/dbraw/zinc/03/01/86/554030186.db2.gz VSSRRCBBFICOLI-UHFFFAOYSA-N 1 0 509.647 3.388 50 0 biogenic KGAARO COc1cc(OC)cc(C(=O)N2CCC([NH+]3CCC(C(=O)NCCc4ccc(OC)c(OC)c4)CC3)CC2)c1 ZINC000034915877 554030160 /nfs/dbraw/zinc/03/01/60/554030160.db2.gz MNDVPZJGFZBXJM-UHFFFAOYSA-N 1 0 539.673 3.397 50 0 biogenic KGAARO COc1ccc(CCNC(=O)C2CC[NH+](C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)CC2)cc1OC ZINC000034915879 554030191 /nfs/dbraw/zinc/03/01/91/554030191.db2.gz UQPCFZBMEKFCCL-UHFFFAOYSA-N 1 0 523.630 3.108 50 0 KGAARO C[NH+]1CCN(CCNC(=O)c2ccc(CN3c4cc(-c5cccc(Cl)c5)nn4CCC3=O)cc2)CC1 ZINC000035373797 554045221 /nfs/dbraw/zinc/04/52/21/554045221.db2.gz VQHBTXQWQVFNCP-UHFFFAOYSA-N 1 0 507.038 3.118 50 0 KGAARO C[NH+]1CCN(CCNC(=O)c2ccc(CN3c4cc(-c5ccc(Cl)cc5)nn4CCC3=O)cc2)CC1 ZINC000035477626 554056478 /nfs/dbraw/zinc/05/64/78/554056478.db2.gz GZOQTGYEDICTNL-UHFFFAOYSA-N 1 0 507.038 3.118 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)C1CCC1 ZINC000035709419 554065890 /nfs/dbraw/zinc/06/58/90/554065890.db2.gz XVGHYYOTQHIMNW-UHFFFAOYSA-N 1 0 522.694 3.161 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000035828094 554079045 /nfs/dbraw/zinc/07/90/45/554079045.db2.gz NTGOAKKICKTSBY-YRIIQKNPSA-N 1 0 519.561 3.294 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000035828095 554079072 /nfs/dbraw/zinc/07/90/72/554079072.db2.gz NTGOAKKICKTSBY-CPBHOCDRSA-N 1 0 519.561 3.294 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]23)CC1 ZINC000035871882 554086227 /nfs/dbraw/zinc/08/62/27/554086227.db2.gz ZHEFTQSUFRRFHA-ILBGXUMGSA-N 1 0 500.565 3.259 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]23)CC1 ZINC000035871883 554086171 /nfs/dbraw/zinc/08/61/71/554086171.db2.gz ZHEFTQSUFRRFHA-UKILVPOCSA-N 1 0 500.565 3.259 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](CCc4ccccc4)C[C@H]23)CC1 ZINC000035871978 554086451 /nfs/dbraw/zinc/08/64/51/554086451.db2.gz KQPCLFDKEKBKET-AOYPEHQESA-N 1 0 514.592 3.302 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](CCc4ccccc4)C[C@H]23)CC1 ZINC000035871979 554086541 /nfs/dbraw/zinc/08/65/41/554086541.db2.gz KQPCLFDKEKBKET-AZGAKELHSA-N 1 0 514.592 3.302 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](CCOc4ccccc4)C[C@H]23)CC1 ZINC000035872013 554086441 /nfs/dbraw/zinc/08/64/41/554086441.db2.gz NSLZKXNHQBOZDG-AOYPEHQESA-N 1 0 530.591 3.138 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](CCOc4ccccc4)C[C@H]23)CC1 ZINC000035872014 554086424 /nfs/dbraw/zinc/08/64/24/554086424.db2.gz NSLZKXNHQBOZDG-AZGAKELHSA-N 1 0 530.591 3.138 50 0 KGAARO COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4c(Cl)cccc4N4CC[N@H+](C)C[C@H]43)C2=O)cc1OC ZINC000035877390 554088161 /nfs/dbraw/zinc/08/81/61/554088161.db2.gz YRNHSAFVHYORFA-BKMJKUGQSA-N 1 0 512.994 3.182 50 0 KGAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000035877452 554088210 /nfs/dbraw/zinc/08/82/10/554088210.db2.gz IMVGSRICQLARGJ-YRIIQKNPSA-N 1 0 520.545 3.261 50 0 biogenic KGAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1 ZINC000035877453 554088174 /nfs/dbraw/zinc/08/81/74/554088174.db2.gz IMVGSRICQLARGJ-CPBHOCDRSA-N 1 0 520.545 3.261 50 0 biogenic KGAARO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CCC(N)=O)[NH2+][C@@]12c1cc(Br)ccc1NC2=O ZINC000035877551 554088148 /nfs/dbraw/zinc/08/81/48/554088148.db2.gz DBGKIPZODUEKPQ-IEROGBPDSA-N 1 0 521.799 3.141 50 0 biogenic KGAARO O=C(NCCN1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000035907811 554092022 /nfs/dbraw/zinc/09/20/22/554092022.db2.gz SVENFPQIDNYJNJ-ZCYQVOJMSA-N 1 0 502.581 3.017 50 0 KGAARO O=C(NCCCN1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000035907819 554091947 /nfs/dbraw/zinc/09/19/47/554091947.db2.gz AZJPFXDTYIRVQO-AHWVRZQESA-N 1 0 516.608 3.407 50 0 KGAARO O=C(NCC[NH+]1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@@H]12 ZINC000035907972 554092238 /nfs/dbraw/zinc/09/22/38/554092238.db2.gz GHSWTMLHFLHBQJ-UNMCSNQZSA-N 1 0 504.553 3.404 50 0 KGAARO O=C(NCC[NH+]1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@@H]12 ZINC000035907973 554092362 /nfs/dbraw/zinc/09/23/62/554092362.db2.gz GHSWTMLHFLHBQJ-IRLDBZIGSA-N 1 0 504.553 3.404 50 0 KGAARO O=C(NCCN1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035908035 554092422 /nfs/dbraw/zinc/09/24/22/554092422.db2.gz GYQUMYNVKBJEGT-ZCYQVOJMSA-N 1 0 520.571 3.156 50 0 KGAARO O=C(NCCN1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000035908051 554092250 /nfs/dbraw/zinc/09/22/50/554092250.db2.gz MJNCCEMAUJEBTE-AHWVRZQESA-N 1 0 516.608 3.059 50 0 KGAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCCCN1CCOCC1)C2 ZINC000035911136 554094437 /nfs/dbraw/zinc/09/44/37/554094437.db2.gz GJPBTDWTSZJUHN-XNMGPUDCSA-N 1 0 513.082 3.050 50 0 KGAARO COc1ccccc1-n1nc(-c2c(C)nc3scc(CC(=O)NCC[NH+]4CCCCC4)n3c2=O)cc1C ZINC000035912044 554095940 /nfs/dbraw/zinc/09/59/40/554095940.db2.gz UKXCAUIODKOYRM-UHFFFAOYSA-N 1 0 520.659 3.379 50 0 KGAARO CCCC[C@@H](CC)C(=O)N1CCN(c2nc(C[N@H+](C)CCc3ccc(OC)c(OC)c3)cc(=O)[nH]2)CC1 ZINC000035926311 554099339 /nfs/dbraw/zinc/09/93/39/554099339.db2.gz XEINAVWQASDXOS-JOCHJYFZSA-N 1 0 513.683 3.327 50 0 KGAARO CCCC[C@H](CC)C(=O)N1CCN(c2nc(C[N@H+](C)CCc3ccc(OC)c(OC)c3)cc(=O)[nH]2)CC1 ZINC000035926312 554099210 /nfs/dbraw/zinc/09/92/10/554099210.db2.gz XEINAVWQASDXOS-QFIPXVFZSA-N 1 0 513.683 3.327 50 0 KGAARO CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(CN4CC[NH+](Cc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926335 554099186 /nfs/dbraw/zinc/09/91/86/554099186.db2.gz FJIFNIRLNOWHQT-UHFFFAOYSA-N 1 0 528.701 3.348 50 0 KGAARO CCCCc1ccc(C(=O)N2CCN(c3nc(CN4CC[NH+](Cc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926339 554099034 /nfs/dbraw/zinc/09/90/34/554099034.db2.gz ULVRDICOQJENIK-UHFFFAOYSA-N 1 0 528.701 3.393 50 0 KGAARO O=C(c1ccccc1Cl)N1CCCN(c2nc(CN3CC[NH+](CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926593 554100030 /nfs/dbraw/zinc/10/00/30/554100030.db2.gz AJRYKLAKGRILDV-UHFFFAOYSA-N 1 0 535.092 3.136 50 0 KGAARO O=C(CCC1CCCC1)N1CCCN(c2nc(CN3CC[NH+](CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926597 554100103 /nfs/dbraw/zinc/10/01/03/554100103.db2.gz DYZVVFGVLSZVHU-UHFFFAOYSA-N 1 0 520.722 3.139 50 0 KGAARO O=C(c1ccccc1Cl)N1CCCN(c2nc(CN3CC[NH+](C4CCCCC4)CC3)cc(=O)[nH]2)CC1 ZINC000035926698 554100447 /nfs/dbraw/zinc/10/04/47/554100447.db2.gz KMTZNNFRQUWNES-UHFFFAOYSA-N 1 0 513.086 3.226 50 0 KGAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1cc(OC)cc(OC)c1 ZINC000035991010 554123720 /nfs/dbraw/zinc/12/37/20/554123720.db2.gz VWJGOOJINWCQJK-MHZLTWQESA-N 1 0 522.646 3.425 50 0 KGAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(CC)C(=O)N[C@@H]1c1cc(OC)cc(OC)c1 ZINC000035991011 554123643 /nfs/dbraw/zinc/12/36/43/554123643.db2.gz VWJGOOJINWCQJK-HHHXNRCGSA-N 1 0 522.646 3.425 50 0 KGAARO COc1ccc(CN(CC[NH+](C)C)C(=O)C2CCC2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000036008555 554132319 /nfs/dbraw/zinc/13/23/19/554132319.db2.gz LCFYULFCUNUEJY-UHFFFAOYSA-N 1 0 503.621 3.112 50 0 KGAARO COc1ccc(CN(CC[NH+](C)C)C(=O)NC(C)(C)C)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000036008561 554132368 /nfs/dbraw/zinc/13/23/68/554132368.db2.gz RCNHKLSSMXULSK-UHFFFAOYSA-N 1 0 520.652 3.293 50 0 KGAARO CC[NH+](CC)CCN1C(=O)[C@H](C(C)C)NC12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036027444 554140773 /nfs/dbraw/zinc/14/07/73/554140773.db2.gz CPWOHZHKXXICCI-FQEVSTJZSA-N 1 0 505.512 3.272 50 0 KGAARO CC[NH+](CC)CCN1C(=O)[C@@H](C(C)C)NC12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036027445 554140752 /nfs/dbraw/zinc/14/07/52/554140752.db2.gz CPWOHZHKXXICCI-HXUWFJFHSA-N 1 0 505.512 3.272 50 0 KGAARO O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CC[NH+](Cc2ccccc2)CC1)N1CCOCC1 ZINC000036027594 554141018 /nfs/dbraw/zinc/14/10/18/554141018.db2.gz NHTBZDIEZLHGEC-UHFFFAOYSA-N 1 0 520.655 3.282 50 0 KGAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)N4CCN(C(C)=O)CC4)o3)n2)CC1 ZINC000036029935 554142159 /nfs/dbraw/zinc/14/21/59/554142159.db2.gz KKPICPIMKZQYAD-UHFFFAOYSA-N 1 0 514.696 3.106 50 0 KGAARO COCCNC(=O)c1ccc(CSc2nc(COC)cc(N3CC[NH+](Cc4ccccc4)CC3)n2)o1 ZINC000036040901 554150358 /nfs/dbraw/zinc/15/03/58/554150358.db2.gz ULJZCUYPSLLVKF-UHFFFAOYSA-N 1 0 511.648 3.207 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccco1 ZINC000036073763 554171988 /nfs/dbraw/zinc/17/19/88/554171988.db2.gz JYCLWCHRAKBXHS-UHFFFAOYSA-N 1 0 534.661 3.268 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)C1CCC1 ZINC000036073764 554171923 /nfs/dbraw/zinc/17/19/23/554171923.db2.gz WXVRXRNHQIIZHD-UHFFFAOYSA-N 1 0 522.694 3.161 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)CC(C)C ZINC000036073765 554171995 /nfs/dbraw/zinc/17/19/95/554171995.db2.gz UAYASWPZUJFZTJ-UHFFFAOYSA-N 1 0 524.710 3.407 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)CC(C)C ZINC000036074027 554172490 /nfs/dbraw/zinc/17/24/90/554172490.db2.gz UQJVXXGSDBTJLG-UHFFFAOYSA-N 1 0 510.683 3.017 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)NC(C)(C)C ZINC000036074121 554173017 /nfs/dbraw/zinc/17/30/17/554173017.db2.gz AIYJOJOHSGKEEK-UHFFFAOYSA-N 1 0 539.725 3.343 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=S)NC(C)C ZINC000036074197 554173335 /nfs/dbraw/zinc/17/33/35/554173335.db2.gz GWARHACUQMKUOZ-UHFFFAOYSA-N 1 0 541.766 3.118 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)CC(C)C ZINC000036083292 554175169 /nfs/dbraw/zinc/17/51/69/554175169.db2.gz SHOLXRXXZMCZMD-UHFFFAOYSA-N 1 0 540.709 3.026 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)NC(C)C ZINC000036083329 554175468 /nfs/dbraw/zinc/17/54/68/554175468.db2.gz MJASIUUWWBCDKS-UHFFFAOYSA-N 1 0 513.662 3.083 50 0 KGAARO CCNC(=O)N(CC[NH+]1CCCC1)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036122404 554193870 /nfs/dbraw/zinc/19/38/70/554193870.db2.gz VUGYYHRUNVBUAJ-NRFANRHFSA-N 1 0 500.665 3.389 50 0 KGAARO CCNC(=O)N(CC[NH+]1CCCC1)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000036122405 554193819 /nfs/dbraw/zinc/19/38/19/554193819.db2.gz VUGYYHRUNVBUAJ-OAQYLSRUSA-N 1 0 500.665 3.389 50 0 KGAARO COCCOC(=O)c1sc2nc(C[N@H+](C[C@H](O)COC(C)(C)C)C3CCCCC3)[nH]c(=O)c2c1C ZINC000036206763 554202091 /nfs/dbraw/zinc/20/20/91/554202091.db2.gz CQYFFWYHMRDHRZ-SFHVURJKSA-N 1 0 509.669 3.407 50 0 KGAARO COCCOC(=O)c1sc2nc(C[N@H+](C[C@@H](O)COC(C)(C)C)C3CCCCC3)[nH]c(=O)c2c1C ZINC000036206764 554201953 /nfs/dbraw/zinc/20/19/53/554201953.db2.gz CQYFFWYHMRDHRZ-GOSISDBHSA-N 1 0 509.669 3.407 50 0 KGAARO COCCC[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@H](O)COCc1ccco1 ZINC000036249706 554210177 /nfs/dbraw/zinc/21/01/77/554210177.db2.gz NTRCQVPWCKOIMG-QFIPXVFZSA-N 1 0 503.571 3.327 50 0 KGAARO COCCC[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H](O)COCc1ccco1 ZINC000036249707 554210151 /nfs/dbraw/zinc/21/01/51/554210151.db2.gz NTRCQVPWCKOIMG-JOCHJYFZSA-N 1 0 503.571 3.327 50 0 KGAARO O[C@@H](COCc1ccco1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H]1CCCO1 ZINC000036249724 554210099 /nfs/dbraw/zinc/21/00/99/554210099.db2.gz WTVWOSHMMNXNOD-PKTZIBPZSA-N 1 0 515.582 3.469 50 0 KGAARO O[C@H](COCc1ccco1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H]1CCCO1 ZINC000036249725 554210234 /nfs/dbraw/zinc/21/02/34/554210234.db2.gz WTVWOSHMMNXNOD-GOTSBHOMSA-N 1 0 515.582 3.469 50 0 KGAARO O=C(NCC[NH+]1CCCCC1)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036255047 554210603 /nfs/dbraw/zinc/21/06/03/554210603.db2.gz YRGQIDPRDXYKRQ-QHCPKHFHSA-N 1 0 505.501 3.368 50 0 KGAARO O=C(NCC[NH+]1CCCCC1)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036255048 554210627 /nfs/dbraw/zinc/21/06/27/554210627.db2.gz YRGQIDPRDXYKRQ-HSZRJFAPSA-N 1 0 505.501 3.368 50 0 KGAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@H](O)CN1CCOCC1 ZINC000036305357 554215211 /nfs/dbraw/zinc/21/52/11/554215211.db2.gz BOBPJRSYAAIKFK-HSZRJFAPSA-N 1 0 510.635 3.030 50 0 KGAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@@H](O)CN1CCOCC1 ZINC000036305360 554215386 /nfs/dbraw/zinc/21/53/86/554215386.db2.gz BOBPJRSYAAIKFK-QHCPKHFHSA-N 1 0 510.635 3.030 50 0 KGAARO Cc1ccc(C)c(Cc2c(C)nc(-c3ccccc3)nc2N2CC[NH+](C[C@H](O)CN3CCOCC3)CC2)c1 ZINC000036340322 554220325 /nfs/dbraw/zinc/22/03/25/554220325.db2.gz DHIHSLUADNSFMS-NDEPHWFRSA-N 1 0 515.702 3.475 50 0 KGAARO Cc1ccc(C)c(Cc2c(C)nc(-c3ccccc3)nc2N2CC[NH+](C[C@@H](O)CN3CCOCC3)CC2)c1 ZINC000036340323 554220241 /nfs/dbraw/zinc/22/02/41/554220241.db2.gz DHIHSLUADNSFMS-MUUNZHRXSA-N 1 0 515.702 3.475 50 0 KGAARO Cc1cccc(Cc2c(C)nc(-c3ccccc3)nc2N2CC[NH+](C[C@H](O)CN3CCOCC3)CC2)c1 ZINC000036340591 554220333 /nfs/dbraw/zinc/22/03/33/554220333.db2.gz YDRSDBXOWYBVMC-MHZLTWQESA-N 1 0 501.675 3.166 50 0 KGAARO Cc1cccc(Cc2c(C)nc(-c3ccccc3)nc2N2CC[NH+](C[C@@H](O)CN3CCOCC3)CC2)c1 ZINC000036340593 554220101 /nfs/dbraw/zinc/22/01/01/554220101.db2.gz YDRSDBXOWYBVMC-HHHXNRCGSA-N 1 0 501.675 3.166 50 0 KGAARO CCc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](O)CN3CCOCC3)CC2)c1Cc1ccccc1F ZINC000036340850 554220151 /nfs/dbraw/zinc/22/01/51/554220151.db2.gz WKBCFDDOATYEDF-VWLOTQADSA-N 1 0 519.665 3.251 50 0 KGAARO CCc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](O)CN3CCOCC3)CC2)c1Cc1ccccc1F ZINC000036340851 554220286 /nfs/dbraw/zinc/22/02/86/554220286.db2.gz WKBCFDDOATYEDF-RUZDIDTESA-N 1 0 519.665 3.251 50 0 KGAARO COc1ccc(-n2nc3nc(N4CCN(CC[NH+](C)C)CC4)nc(-c4cccc(F)c4F)c3c2N)cc1 ZINC000037359950 554235040 /nfs/dbraw/zinc/23/50/40/554235040.db2.gz RYIIOWWNPGLLFG-UHFFFAOYSA-N 1 0 508.577 3.035 50 0 KGAARO CCc1ccccc1OCC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)NCC[NH+](C)C)o1)C(=O)CO2 ZINC000037510682 554248997 /nfs/dbraw/zinc/24/89/97/554248997.db2.gz BPLQDZQTVQPPRP-UHFFFAOYSA-N 1 0 505.571 3.321 50 0 KGAARO CCc1cccc(OCC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)NCC[NH+](C)C)o2)C(=O)CO3)c1 ZINC000037510971 554249180 /nfs/dbraw/zinc/24/91/80/554249180.db2.gz PZLCNSRXYWVTDU-UHFFFAOYSA-N 1 0 505.571 3.321 50 0 KGAARO O=C(c1ccccc1N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1)N1CC[NH+](C2CCCC2)CC1 ZINC000037525796 554250543 /nfs/dbraw/zinc/25/05/43/554250543.db2.gz NUNULXBOOFRFCK-UHFFFAOYSA-N 1 0 514.667 3.473 50 0 KGAARO CC[C@@H](C)N(CCC(=O)NCC[NH+](CC)CC)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037576968 554252294 /nfs/dbraw/zinc/25/22/94/554252294.db2.gz QKFPQXOEVUUYIZ-JOCHJYFZSA-N 1 0 510.683 3.018 50 0 KGAARO CC[C@H](C)N(CCC(=O)NCC[NH+](CC)CC)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037576970 554252290 /nfs/dbraw/zinc/25/22/90/554252290.db2.gz QKFPQXOEVUUYIZ-QFIPXVFZSA-N 1 0 510.683 3.018 50 0 KGAARO CC[C@@H](C)N(CCC(=O)NCC[NH+]1CCCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037578182 554252808 /nfs/dbraw/zinc/25/28/08/554252808.db2.gz FNTXLEWXHVBWGQ-HSZRJFAPSA-N 1 0 522.694 3.162 50 0 KGAARO CC[C@H](C)N(CCC(=O)NCC[NH+]1CCCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037578185 554252782 /nfs/dbraw/zinc/25/27/82/554252782.db2.gz FNTXLEWXHVBWGQ-QHCPKHFHSA-N 1 0 522.694 3.162 50 0 KGAARO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCC[NH+](C)C)c3nc4ccc(OC)cc4s3)cc2)CC1 ZINC000038139111 554259132 /nfs/dbraw/zinc/25/91/32/554259132.db2.gz GSWQXRLNEUMRHI-UHFFFAOYSA-N 1 0 589.740 3.366 50 0 KGAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCC[NH+](C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@H](C)O1 ZINC000038139141 554259334 /nfs/dbraw/zinc/25/93/34/554259334.db2.gz KAHVZVZZWIYKGE-KDURUIRLSA-N 1 0 574.725 3.464 50 0 KGAARO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCC[NH+](C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@H](C)O1 ZINC000038139142 554259367 /nfs/dbraw/zinc/25/93/67/554259367.db2.gz KAHVZVZZWIYKGE-OALUTQOASA-N 1 0 574.725 3.464 50 0 KGAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCC[NH+](C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@@H](C)O1 ZINC000038139143 554259358 /nfs/dbraw/zinc/25/93/58/554259358.db2.gz KAHVZVZZWIYKGE-RTBURBONSA-N 1 0 574.725 3.464 50 0 KGAARO COc1ccccc1N1CC[NH+](CCCNC(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1 ZINC000038139292 554259830 /nfs/dbraw/zinc/25/98/30/554259830.db2.gz NIWOGJIJEBWLEP-HSZRJFAPSA-N 1 0 546.720 3.106 50 0 KGAARO COc1ccccc1N1CC[NH+](CCCNC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1 ZINC000038139293 554259857 /nfs/dbraw/zinc/25/98/57/554259857.db2.gz NIWOGJIJEBWLEP-QHCPKHFHSA-N 1 0 546.720 3.106 50 0 KGAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C[C@H](NC(C)=O)c2ccccc2)CC1 ZINC000038139402 554260400 /nfs/dbraw/zinc/26/04/00/554260400.db2.gz XBYFWRBYBWYDEU-VWLOTQADSA-N 1 0 541.718 3.209 50 0 KGAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C[C@@H](NC(C)=O)c2ccccc2)CC1 ZINC000038139403 554260449 /nfs/dbraw/zinc/26/04/49/554260449.db2.gz XBYFWRBYBWYDEU-RUZDIDTESA-N 1 0 541.718 3.209 50 0 KGAARO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCC[NH+](C)C)c3nc4cc(OC)ccc4s3)cc2)CC1 ZINC000038144537 554266195 /nfs/dbraw/zinc/26/61/95/554266195.db2.gz CTPQHFWZKHORTF-UHFFFAOYSA-N 1 0 589.740 3.366 50 0 KGAARO CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000038144543 554266144 /nfs/dbraw/zinc/26/61/44/554266144.db2.gz DUBLXKGZUATCJI-UHFFFAOYSA-N 1 0 560.698 3.077 50 0 KGAARO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CC[NH+](C)C)c3nc4c(cccc4C)s3)cc2)CC1 ZINC000038144549 554266117 /nfs/dbraw/zinc/26/61/17/554266117.db2.gz MJHMEUJJSADEDE-UHFFFAOYSA-N 1 0 559.714 3.276 50 0 KGAARO CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3cc4c(cc3s2)OCO4)cc1 ZINC000038144554 554266107 /nfs/dbraw/zinc/26/61/07/554266107.db2.gz PHOHRVZMPFGSSA-SFHVURJKSA-N 1 0 546.671 3.033 50 0 KGAARO CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3cc4c(cc3s2)OCO4)cc1 ZINC000038144555 554266157 /nfs/dbraw/zinc/26/61/57/554266157.db2.gz PHOHRVZMPFGSSA-GOSISDBHSA-N 1 0 546.671 3.033 50 0 KGAARO COc1cc2nc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)sc2cc1OC ZINC000038144556 554266161 /nfs/dbraw/zinc/26/61/61/554266161.db2.gz IIBFWVPGIWBAMW-IBGZPJMESA-N 1 0 562.714 3.321 50 0 KGAARO COc1cc2nc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)sc2cc1OC ZINC000038144557 554266200 /nfs/dbraw/zinc/26/62/00/554266200.db2.gz IIBFWVPGIWBAMW-LJQANCHMSA-N 1 0 562.714 3.321 50 0 KGAARO CC(C)[N@H+](CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)Cc1ccccc1 ZINC000038146951 554269798 /nfs/dbraw/zinc/26/97/98/554269798.db2.gz RKYMSCHYEHODID-UHFFFAOYSA-N 1 0 556.729 3.250 50 0 KGAARO COc1ccc(-n2nc(C(=O)NCC(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c3ccccc3c2=O)cc1Cl ZINC000038147051 554270160 /nfs/dbraw/zinc/27/01/60/554270160.db2.gz IVFDCIHOGSKUPU-KDURUIRLSA-N 1 0 540.064 3.262 50 0 KGAARO COc1ccc(-n2nc(C(=O)NCC(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c3ccccc3c2=O)cc1Cl ZINC000038147052 554270184 /nfs/dbraw/zinc/27/01/84/554270184.db2.gz IVFDCIHOGSKUPU-OALUTQOASA-N 1 0 540.064 3.262 50 0 KGAARO COc1ccc(-n2nc(C(=O)NCC(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c3ccccc3c2=O)cc1Cl ZINC000038147053 554270106 /nfs/dbraw/zinc/27/01/06/554270106.db2.gz IVFDCIHOGSKUPU-RTBURBONSA-N 1 0 540.064 3.262 50 0 KGAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2c1=O ZINC000038147247 554270239 /nfs/dbraw/zinc/27/02/39/554270239.db2.gz LYEHDGOOAUQJRM-SVFBPWRDSA-N 1 0 551.779 3.204 50 0 KGAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2c1=O ZINC000038147248 554270142 /nfs/dbraw/zinc/27/01/42/554270142.db2.gz LYEHDGOOAUQJRM-ZVDOUQERSA-N 1 0 551.779 3.204 50 0 KGAARO COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCC[NH+](C)C)o2)cc1OC ZINC000039404157 554279272 /nfs/dbraw/zinc/27/92/72/554279272.db2.gz CIWVFHRIZHHPMF-UHFFFAOYSA-N 1 0 503.577 3.326 50 0 KGAARO COC(=O)c1ccc(C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3ccccc3)C2)cc1 ZINC000039557618 1060024512 /nfs/dbraw/zinc/02/45/12/1060024512.db2.gz YYWPLXCRMQMDEP-UIOOFZCWSA-N 1 0 515.610 3.294 50 0 KGAARO COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CC[NH2+]CC5)cc4=O)c3C)cc2)cn1 ZINC000040917971 554291782 /nfs/dbraw/zinc/29/17/82/554291782.db2.gz IFWGJAXMPXZADJ-UHFFFAOYSA-N 1 0 510.598 3.333 50 0 KGAARO COCCCOc1cc(C[C@H](C[C@H]([NH3+])[C@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC ZINC000043773460 554299977 /nfs/dbraw/zinc/29/99/77/554299977.db2.gz UXOWGYHJODZGMF-WSOYEBOPSA-N 1 0 551.769 3.294 50 0 KGAARO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCCC[N@@H+]3CCc4ccccc4C3)cc21 ZINC000044144422 554301550 /nfs/dbraw/zinc/30/15/50/554301550.db2.gz PUORVVNMULQSNV-UHFFFAOYSA-N 1 0 506.466 3.475 50 0 KGAARO CC(C)(C)C(=O)OC[C@H]1O[C@@H]([NH3+])[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C ZINC000044171028 554301489 /nfs/dbraw/zinc/30/14/89/554301489.db2.gz IPRZVEFFDTWBGV-DISONHOPSA-N 1 0 515.644 3.133 50 0 KGAARO COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(CNC(=O)C[NH2+]C3CCCCC3)c3c(c2OC)OCO3)CCN1C ZINC000044459647 554301857 /nfs/dbraw/zinc/30/18/57/554301857.db2.gz WXNXIVZSDJYAFP-FTJBHMTQSA-N 1 0 581.666 3.420 50 0 KGAARO COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1c2c(c(CNC(=O)C[NH2+]C3CCCCC3)c3c(c2OC)OCO3)CCN1C ZINC000044459648 554301865 /nfs/dbraw/zinc/30/18/65/554301865.db2.gz WXNXIVZSDJYAFP-UIOOFZCWSA-N 1 0 581.666 3.420 50 0 KGAARO CC(C)(C)C(=O)OC[C@@H]1O[C@H]([NH3+])[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C ZINC000044608700 554302461 /nfs/dbraw/zinc/30/24/61/554302461.db2.gz IPRZVEFFDTWBGV-TXTZMMAHSA-N 1 0 515.644 3.133 50 0 biogenic KGAARO C[NH+](C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1 ZINC000049757175 554324822 /nfs/dbraw/zinc/32/48/22/554324822.db2.gz DWZAEMINVBZMHQ-UHFFFAOYSA-N 1 0 615.739 3.022 50 0 investigational KGAARO O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000055150101 554350392 /nfs/dbraw/zinc/35/03/92/554350392.db2.gz QSVREWUBRUTDEM-UHFFFAOYSA-N 1 0 520.655 3.282 50 0 KGAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(Cc3c(Cl)cccc3Cl)c2c(=O)n(C)c1=O ZINC000055551739 554351016 /nfs/dbraw/zinc/35/10/16/554351016.db2.gz POAKUACGLCJMMM-UHFFFAOYSA-N 1 0 513.429 3.111 50 0 biogenic KGAARO CC1CC[NH+](CCCNC(=O)c2cc(-c3ccccn3)nc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1 ZINC000059513601 554400754 /nfs/dbraw/zinc/40/07/54/554400754.db2.gz ICUHMVHCYWPUDD-UHFFFAOYSA-N 1 0 537.686 3.170 50 0 KGAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1 ZINC000059522402 554403691 /nfs/dbraw/zinc/40/36/91/554403691.db2.gz NUMIPUUXJOWMGB-UHFFFAOYSA-N 1 0 532.044 3.334 50 0 KGAARO O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000059524083 554405358 /nfs/dbraw/zinc/40/53/58/554405358.db2.gz KSPOXPNPEBPAMI-UHFFFAOYSA-N 1 0 532.044 3.203 50 0 KGAARO COc1cc(C[NH2+]CCCN2CCOCC2)cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000059608410 554410984 /nfs/dbraw/zinc/41/09/84/554410984.db2.gz QDFZYIWNOOTMRC-UHFFFAOYSA-N 1 0 553.441 3.438 50 0 KGAARO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(I)c1OCC(=O)NCc1ccccc1 ZINC000059627036 554415508 /nfs/dbraw/zinc/41/55/08/554415508.db2.gz UEDYHBWOFFZFBE-UHFFFAOYSA-N 1 0 567.468 3.197 50 0 KGAARO COc1cc(C[NH2+]CCCN2CCOCC2)cc(I)c1OCC(=O)Nc1ccccc1C ZINC000059630845 554416319 /nfs/dbraw/zinc/41/63/19/554416319.db2.gz BJWMMGDMFRLQOH-UHFFFAOYSA-N 1 0 553.441 3.438 50 0 KGAARO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000059677159 554423724 /nfs/dbraw/zinc/42/37/24/554423724.db2.gz LAFHARLSRDFFQT-OFNKIYASSA-N 1 0 579.126 3.370 50 0 KGAARO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C ZINC000059677167 554423696 /nfs/dbraw/zinc/42/36/96/554423696.db2.gz QKSWXWAZXICSEC-OFNKIYASSA-N 1 0 579.126 3.370 50 0 KGAARO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CC[NH+](C)C)c3nc4ccc(C)cc4s3)cc2)CC1 ZINC000060209247 554502998 /nfs/dbraw/zinc/50/29/98/554502998.db2.gz NSYVUGJYBMMFDH-UHFFFAOYSA-N 1 0 559.714 3.276 50 0 KGAARO COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)sc2c1 ZINC000060209251 554503016 /nfs/dbraw/zinc/50/30/16/554503016.db2.gz GAZAALNYPIAHJZ-HDICACEKSA-N 1 0 532.688 3.311 50 0 KGAARO COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)sc2c1 ZINC000060209252 554503141 /nfs/dbraw/zinc/50/31/41/554503141.db2.gz GAZAALNYPIAHJZ-ROUUACIJSA-N 1 0 532.688 3.311 50 0 KGAARO COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)sc2c1 ZINC000060209253 554503113 /nfs/dbraw/zinc/50/31/13/554503113.db2.gz GAZAALNYPIAHJZ-QZTJIDSGSA-N 1 0 532.688 3.311 50 0 KGAARO C[NH+](C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(Br)cc2s1 ZINC000060209316 554503094 /nfs/dbraw/zinc/50/30/94/554503094.db2.gz ADEHTDRZVHJALR-UHFFFAOYSA-N 1 0 553.504 3.288 50 0 KGAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CC[NH+](C)C)c3nc4cc5c(cc4s3)OCO5)cc2)C[C@H](C)O1 ZINC000060209437 554503084 /nfs/dbraw/zinc/50/30/84/554503084.db2.gz TYTYGFSTNFPNPM-CALCHBBNSA-N 1 0 546.671 3.031 50 0 KGAARO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CC[NH+](C)C)c3nc4cc5c(cc4s3)OCO5)cc2)C[C@H](C)O1 ZINC000060209438 554503059 /nfs/dbraw/zinc/50/30/59/554503059.db2.gz TYTYGFSTNFPNPM-IRXDYDNUSA-N 1 0 546.671 3.031 50 0 KGAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CC[NH+](C)C)c3nc4cc5c(cc4s3)OCO5)cc2)C[C@@H](C)O1 ZINC000060209439 554503040 /nfs/dbraw/zinc/50/30/40/554503040.db2.gz TYTYGFSTNFPNPM-IAGOWNOFSA-N 1 0 546.671 3.031 50 0 KGAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CC[NH+](C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@H](C)O1 ZINC000060209467 554503291 /nfs/dbraw/zinc/50/32/91/554503291.db2.gz SVZKTSLPXBEASQ-HDICACEKSA-N 1 0 560.698 3.074 50 0 KGAARO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CC[NH+](C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@H](C)O1 ZINC000060209468 554503301 /nfs/dbraw/zinc/50/33/01/554503301.db2.gz SVZKTSLPXBEASQ-ROUUACIJSA-N 1 0 560.698 3.074 50 0 KGAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CC[NH+](C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@@H](C)O1 ZINC000060209469 554503295 /nfs/dbraw/zinc/50/32/95/554503295.db2.gz SVZKTSLPXBEASQ-QZTJIDSGSA-N 1 0 560.698 3.074 50 0 KGAARO COc1ccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)nc2c1 ZINC000060209540 554503293 /nfs/dbraw/zinc/50/32/93/554503293.db2.gz QQAXNVAEOVGTFP-FQEVSTJZSA-N 1 0 532.688 3.313 50 0 KGAARO COc1ccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)nc2c1 ZINC000060209541 554503417 /nfs/dbraw/zinc/50/34/17/554503417.db2.gz QQAXNVAEOVGTFP-HXUWFJFHSA-N 1 0 532.688 3.313 50 0 KGAARO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CC[NH+](C)C)c3nc4c(s3)c(C)ccc4OC)cc2)CC1 ZINC000060209585 554503456 /nfs/dbraw/zinc/50/34/56/554503456.db2.gz OLLMRCKVGZERJF-UHFFFAOYSA-N 1 0 589.740 3.285 50 0 KGAARO CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000060210031 554503769 /nfs/dbraw/zinc/50/37/69/554503769.db2.gz MYEIYEWOFAITKF-UHFFFAOYSA-N 1 0 546.671 3.035 50 0 KGAARO CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc(OC)c(OC)cc2s1 ZINC000060210110 554503983 /nfs/dbraw/zinc/50/39/83/554503983.db2.gz IWKFFPGCRVPHPR-UHFFFAOYSA-N 1 0 562.714 3.323 50 0 KGAARO CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc(OC)ccc2s1 ZINC000060210150 554504046 /nfs/dbraw/zinc/50/40/46/554504046.db2.gz HOXUJOFRKFWZQM-UHFFFAOYSA-N 1 0 532.688 3.314 50 0 KGAARO CCOc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2=O)cc1 ZINC000060210820 554504519 /nfs/dbraw/zinc/50/45/19/554504519.db2.gz UOYNIVFXYDKCOW-UHFFFAOYSA-N 1 0 583.689 3.372 50 0 KGAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccc(Cl)c(Cl)c3)c2c(=O)n(C)c1=O ZINC000063411292 554508616 /nfs/dbraw/zinc/50/86/16/554508616.db2.gz CIFGDISIZBUNJX-UHFFFAOYSA-N 1 0 513.429 3.111 50 0 biogenic KGAARO CCO[C@H]1C[N@@H+](C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000064559635 554512090 /nfs/dbraw/zinc/51/20/90/554512090.db2.gz MZEOSVPWMSEFPW-XYCDVDSTSA-N 1 0 577.600 3.200 50 0 in-vitro KGAARO Cc1cccc(-c2nc3sc(N(C)CC(=O)NCCCN4CC[NH+](C)CC4)nn3c2NC(C)(C)C)c1 ZINC000064703695 554514002 /nfs/dbraw/zinc/51/40/02/554514002.db2.gz DOISNBKFLXAXBB-UHFFFAOYSA-N 1 0 512.728 3.167 50 0 KGAARO Cc1ccc(-c2nc3sc(N(C)CC(=O)NCCCN4CC[NH+](C)CC4)nn3c2NC(C)(C)C)cc1 ZINC000064704125 554514548 /nfs/dbraw/zinc/51/45/48/554514548.db2.gz YOPYXRHSRNTFNA-UHFFFAOYSA-N 1 0 512.728 3.167 50 0 KGAARO CC[NH+]1CCN(CCNC(=O)CN(C)c2nn3c(nc(-c4ccc(C)cc4)c3NC(C)(C)C)s2)CC1 ZINC000064704141 554514542 /nfs/dbraw/zinc/51/45/42/554514542.db2.gz IQTHTJDBYWNFEE-UHFFFAOYSA-N 1 0 512.728 3.167 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)CN(C)c2nn3c(nc(-c4ccccc4)c3NC(C)(C)C)s2)CC1 ZINC000064704453 554514936 /nfs/dbraw/zinc/51/49/36/554514936.db2.gz QSYVMWXIPWRNEW-UHFFFAOYSA-N 1 0 512.728 3.248 50 0 KGAARO CCC[NH+]1CCN(C(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(NC(=O)CC)cc2)CC1 ZINC000064928199 554519937 /nfs/dbraw/zinc/51/99/37/554519937.db2.gz DWGIMTJCPSCYMZ-RUZDIDTESA-N 1 0 512.676 3.268 50 0 KGAARO CCC[NH+]1CCN(C(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(NC(=O)CC)cc2)CC1 ZINC000064928200 554519879 /nfs/dbraw/zinc/51/98/79/554519879.db2.gz DWGIMTJCPSCYMZ-VWLOTQADSA-N 1 0 512.676 3.268 50 0 KGAARO CC(C)C[C@H](CN1CCC[C@H]1C(=O)COc1ccc2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)NC(=O)C[NH3+] ZINC000070665192 553595817 /nfs/dbraw/zinc/59/58/17/553595817.db2.gz QYLQHUXGLGXYAI-BWKNWUBXSA-N 1 0 563.651 3.133 50 0 biogenic KGAARO COc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1OCc1ccccc1 ZINC000070665426 553596240 /nfs/dbraw/zinc/59/62/40/553596240.db2.gz KXKNLRJCWQDZCN-RPBOFIJWSA-N 1 0 584.673 3.135 50 0 KGAARO CN1C(=O)N(C)C(=O)C(Cc2ccc(OCc3ccccc3)cc2)(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O ZINC000070665731 553596947 /nfs/dbraw/zinc/59/69/47/553596947.db2.gz UVIVOVUPOFIBTL-RPBOFIJWSA-N 1 0 554.647 3.126 50 0 biogenic KGAARO COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)co1)CC2 ZINC000070666107 553597917 /nfs/dbraw/zinc/59/79/17/553597917.db2.gz ZBKFVIGWLZBWFS-UHFFFAOYSA-N 1 0 547.652 3.375 50 0 biogenic KGAARO CC[N@@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)c7ccccc7)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@@H]32)[C@@H]14 ZINC000070688065 553607759 /nfs/dbraw/zinc/60/77/59/553607759.db2.gz NDYOWPIMXBSPHT-NZHJJDCUSA-N 1 0 525.686 3.396 50 0 biogenic KGAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000070700374 553618229 /nfs/dbraw/zinc/61/82/29/553618229.db2.gz JSNHQROVSNMCLC-WENIATCFSA-N 1 0 545.979 3.246 50 0 biogenic KGAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000070700377 553618187 /nfs/dbraw/zinc/61/81/87/553618187.db2.gz JSNHQROVSNMCLC-ZUWWUPDZSA-N 1 0 545.979 3.246 50 0 biogenic KGAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000070700380 553618657 /nfs/dbraw/zinc/61/86/57/553618657.db2.gz JSNHQROVSNMCLC-VXVLLVOOSA-N 1 0 545.979 3.246 50 0 biogenic KGAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000070700383 553618665 /nfs/dbraw/zinc/61/86/65/553618665.db2.gz JSNHQROVSNMCLC-ZFASCNIYSA-N 1 0 545.979 3.246 50 0 biogenic KGAARO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(C)cc21 ZINC000070700386 553618547 /nfs/dbraw/zinc/61/85/47/553618547.db2.gz YVCBSDQKMXLUPC-BQNOKLPLSA-N 1 0 534.572 3.431 50 0 biogenic KGAARO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(C)cc21 ZINC000070700388 553618507 /nfs/dbraw/zinc/61/85/07/553618507.db2.gz YVCBSDQKMXLUPC-GALPXTFTSA-N 1 0 534.572 3.431 50 0 biogenic KGAARO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(C)cc21 ZINC000070700392 553618627 /nfs/dbraw/zinc/61/86/27/553618627.db2.gz YVCBSDQKMXLUPC-BQMULWJUSA-N 1 0 534.572 3.431 50 0 biogenic KGAARO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(C)cc21 ZINC000070700395 553618469 /nfs/dbraw/zinc/61/84/69/553618469.db2.gz YVCBSDQKMXLUPC-AIHUPLDYSA-N 1 0 534.572 3.431 50 0 biogenic KGAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070700877 553619639 /nfs/dbraw/zinc/61/96/39/553619639.db2.gz UMUAFTZLJPYUAB-WENIATCFSA-N 1 0 545.979 3.246 50 0 biogenic KGAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070700879 553619653 /nfs/dbraw/zinc/61/96/53/553619653.db2.gz UMUAFTZLJPYUAB-ZUWWUPDZSA-N 1 0 545.979 3.246 50 0 biogenic KGAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070700882 553619746 /nfs/dbraw/zinc/61/97/46/553619746.db2.gz UMUAFTZLJPYUAB-VXVLLVOOSA-N 1 0 545.979 3.246 50 0 biogenic KGAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070700883 553619703 /nfs/dbraw/zinc/61/97/03/553619703.db2.gz UMUAFTZLJPYUAB-ZFASCNIYSA-N 1 0 545.979 3.246 50 0 biogenic KGAARO Cc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070700963 553620048 /nfs/dbraw/zinc/62/00/48/553620048.db2.gz PWDIAPLOLMCRTB-IVFXFBKOSA-N 1 0 534.572 3.415 50 0 biogenic KGAARO Cc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070700964 553619987 /nfs/dbraw/zinc/61/99/87/553619987.db2.gz PWDIAPLOLMCRTB-ZXPAQWKZSA-N 1 0 534.572 3.415 50 0 biogenic KGAARO Cc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070700966 553619995 /nfs/dbraw/zinc/61/99/95/553619995.db2.gz PWDIAPLOLMCRTB-GNYDIZNJSA-N 1 0 534.572 3.415 50 0 biogenic KGAARO Cc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000070700968 553619978 /nfs/dbraw/zinc/61/99/78/553619978.db2.gz PWDIAPLOLMCRTB-QSQQJEPCSA-N 1 0 534.572 3.415 50 0 biogenic KGAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 ZINC000072139939 553644923 /nfs/dbraw/zinc/64/49/23/553644923.db2.gz LKFNQYUGYYZQAU-UHFFFAOYSA-N 1 0 571.744 3.022 50 0 KGAARO Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCC[NH2+]C1 ZINC000072267019 553646868 /nfs/dbraw/zinc/64/68/68/553646868.db2.gz ZPNNSMMTNANTMX-MKJGCKHTSA-N 1 0 628.814 3.345 50 0 KGAARO O=C1[C@@H]2[C@@H]3C[C@@H]([C@@H](O)C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000077300583 1060056010 /nfs/dbraw/zinc/05/60/10/1060056010.db2.gz JVTNTCYRWHASTQ-DTBHKWNKSA-N 1 0 508.688 3.227 50 0 KGAARO COc1c(Br)cc(Br)cc1CC1(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C(=O)N(C)C(=O)N(C)C1=O ZINC000079209857 553669881 /nfs/dbraw/zinc/66/98/81/553669881.db2.gz UKTCCUNOTPUNSA-DOTOQJQBSA-N 1 0 636.341 3.081 50 0 biogenic KGAARO COc1cc(C(=O)N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C ZINC000084605049 553677727 /nfs/dbraw/zinc/67/77/27/553677727.db2.gz IWMCPJZTADUIFX-UHFFFAOYSA-N 1 0 570.698 3.439 50 0 in-vitro KGAARO Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC=C(c2ccc(F)cc2)CC1 ZINC000085876788 553689044 /nfs/dbraw/zinc/68/90/44/553689044.db2.gz GKZMRJMHDYDIGH-OFNKIYASSA-N 1 0 516.617 3.300 50 0 biogenic KGAARO CC(C)(C)C(=O)OC[C@H]1O[C@@H]([NH3+])[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000095495879 553702584 /nfs/dbraw/zinc/70/25/84/553702584.db2.gz IPRZVEFFDTWBGV-UYTYNIKBSA-N 1 0 515.644 3.133 50 0 KGAARO CC(C)(C)C(=O)OC[C@H]1O[C@H]([NH3+])[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000095495880 553702572 /nfs/dbraw/zinc/70/25/72/553702572.db2.gz IPRZVEFFDTWBGV-SFFUCWETSA-N 1 0 515.644 3.133 50 0 KGAARO O=C(CC[NH+]1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000095749406 553712812 /nfs/dbraw/zinc/71/28/12/553712812.db2.gz AILIFXGIJMZTLC-UHFFFAOYSA-N 1 0 531.505 3.160 50 0 KGAARO Cc1nnc(SCCn2c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1 ZINC000096019747 553716593 /nfs/dbraw/zinc/71/65/93/553716593.db2.gz YFZJCJRBBQTLED-UHFFFAOYSA-N 1 0 574.736 3.287 50 0 KGAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCSc3nc4ccccc4s3)c2c(=O)n(C)c1=O ZINC000096019830 553716903 /nfs/dbraw/zinc/71/69/03/553716903.db2.gz HBWJNUIFDLBYQH-UHFFFAOYSA-N 1 0 547.710 3.158 50 0 KGAARO Cc1nnc(SCCn2c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1 ZINC000096019847 553716851 /nfs/dbraw/zinc/71/68/51/553716851.db2.gz QYBRMXOIXNNGHD-UHFFFAOYSA-N 1 0 588.763 3.298 50 0 KGAARO COc1cc(C(=O)NC2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C ZINC000096271651 553731999 /nfs/dbraw/zinc/73/19/99/553731999.db2.gz DJNZZLZKAXGMMC-UHFFFAOYSA-N 1 0 543.619 3.414 50 0 in-vitro KGAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000096279787 553736498 /nfs/dbraw/zinc/73/64/98/553736498.db2.gz LZEOEDRFOXDTCQ-RUZDIDTESA-N 1 0 508.619 3.035 50 0 KGAARO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)N(C)C(=O)N[C@H]1c1cccc(OC)c1OC ZINC000096279788 553736454 /nfs/dbraw/zinc/73/64/54/553736454.db2.gz LZEOEDRFOXDTCQ-VWLOTQADSA-N 1 0 508.619 3.035 50 0 KGAARO COc1ccc(CC(=O)N2CCc3nc(N4CCN(c5ccccc5F)CC4)nc(N(C)C)c3C2)cc1 ZINC000096281860 553737452 /nfs/dbraw/zinc/73/74/52/553737452.db2.gz LJASDBPKDIJWQR-UHFFFAOYSA-N 1 0 504.610 3.144 50 0 KGAARO CCCCn1c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096305235 553748716 /nfs/dbraw/zinc/74/87/16/553748716.db2.gz HJZYGEUTLUWORN-UHFFFAOYSA-N 1 0 500.647 3.141 50 0 KGAARO COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@H](C(=O)N3CC[NH2+]CC3)N(Cc3ccc4c(c3)OCO4)C2)c1 ZINC000097943150 553768228 /nfs/dbraw/zinc/76/82/28/553768228.db2.gz WPHXYKUPFJRJDK-AZGAKELHSA-N 1 0 550.700 3.264 50 0 KGAARO Cc1c2c(cc(=O)n1CCN1CCOCC1)n(CC(=O)Nc1ccc(Cl)cc1)n(-c1nc3ccccc3s1)c2=O ZINC000097948530 553794646 /nfs/dbraw/zinc/79/46/46/553794646.db2.gz ALMAVVKZMYJYCW-UHFFFAOYSA-N 1 0 579.082 3.496 50 0 KGAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCSc3nc4ccccc4s3)c2c(=O)[nH]c1=O ZINC000097957498 553846332 /nfs/dbraw/zinc/84/63/32/553846332.db2.gz APQHFKLCKAJUPD-UHFFFAOYSA-N 1 0 533.683 3.148 50 0 KGAARO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CC(C)(C)[NH2+]C4(C)C)cc2)CC1 ZINC000097963588 553892015 /nfs/dbraw/zinc/89/20/15/553892015.db2.gz JZGLHFIFESORHS-UHFFFAOYSA-N 1 0 592.740 3.409 50 0 KGAARO COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)[NH2+]C3(C)C)cc1 ZINC000097963590 553891988 /nfs/dbraw/zinc/89/19/88/553891988.db2.gz QZAODXKBQPDTKF-UHFFFAOYSA-N 1 0 567.730 3.230 50 0 KGAARO [NH3+]CCN(C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O)C(=O)/C(=C/c1cccs1)SCC(=O)NC1CC1 ZINC000097981056 553992059 /nfs/dbraw/zinc/99/20/59/553992059.db2.gz UCDUFQDUKGJSTI-AXPXABNXSA-N 1 0 605.789 3.396 50 0 KGAARO Cn1c2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(CCSc3nnnn3-c3ccccc3)c2c(=O)[nH]c1=O ZINC000097987809 554027256 /nfs/dbraw/zinc/02/72/56/554027256.db2.gz NGNBLUMTTZXJJQ-UHFFFAOYSA-N 1 0 620.743 3.103 50 0 KGAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCCSc3nc4ccccc4o3)c2c(=O)[nH]c1=O ZINC000097987833 554027404 /nfs/dbraw/zinc/02/74/04/554027404.db2.gz NHTNZUCDOVOSMZ-UHFFFAOYSA-N 1 0 531.642 3.069 50 0 KGAARO O[C@@H](COc1ccccc1)CN(CC[NH+](C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1 ZINC000098003545 554055160 /nfs/dbraw/zinc/05/51/60/554055160.db2.gz HCUDPSKBBAXQAJ-GZXHTMMISA-N 1 0 660.808 3.350 50 0 KGAARO O[C@H](COc1ccccc1)CN(CC[NH+](C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1 ZINC000098003546 554055058 /nfs/dbraw/zinc/05/50/58/554055058.db2.gz HCUDPSKBBAXQAJ-CUPIEXAXSA-N 1 0 660.808 3.350 50 0 KGAARO O[C@@H](COc1ccccc1)CN(CC[N@H+](C[C@@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1 ZINC000098003547 554055139 /nfs/dbraw/zinc/05/51/39/554055139.db2.gz HCUDPSKBBAXQAJ-WKKVWOBLSA-N 1 0 660.808 3.350 50 0 KGAARO CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OCC)cc3)N(CCC[NH+]3CCC(C(N)=O)CC3)C2=S)cc1 ZINC000098005927 554059590 /nfs/dbraw/zinc/05/95/90/554059590.db2.gz OPAFBWLGTFEJCF-AREMUKBSSA-N 1 0 609.749 3.180 50 0 KGAARO CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OCC)cc3)N(CCC[NH+]3CCC(C(N)=O)CC3)C2=S)cc1 ZINC000098005928 554059566 /nfs/dbraw/zinc/05/95/66/554059566.db2.gz OPAFBWLGTFEJCF-SANMLTNESA-N 1 0 609.749 3.180 50 0 KGAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCc4ccccc43)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000098006375 554061861 /nfs/dbraw/zinc/06/18/61/554061861.db2.gz GLPSZJCTYPQYIM-IHAGIBJBSA-N 1 0 566.683 3.349 50 0 KGAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCc4ccccc43)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000098006383 554061872 /nfs/dbraw/zinc/06/18/72/554061872.db2.gz YPVNQWIKSCUHKB-ZCZAQENUSA-N 1 0 580.710 3.344 50 0 KGAARO CC[N@H+](CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O)Cc1ccccc1 ZINC000098009133 554069374 /nfs/dbraw/zinc/06/93/74/554069374.db2.gz BGATUDFFBVJSHS-UHFFFAOYSA-N 1 0 559.758 3.215 50 0 KGAARO COc1cccc(C(=O)N2[C@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)c1 ZINC000098014986 554094532 /nfs/dbraw/zinc/09/45/32/554094532.db2.gz NWOKPHZCTCLGFP-QHCPKHFHSA-N 1 0 563.482 3.153 50 0 KGAARO COc1cccc(C(=O)N2[C@@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)c1 ZINC000098014987 554094466 /nfs/dbraw/zinc/09/44/66/554094466.db2.gz NWOKPHZCTCLGFP-HSZRJFAPSA-N 1 0 563.482 3.153 50 0 KGAARO C[N@H+](CCO)C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048129 554159748 /nfs/dbraw/zinc/15/97/48/554159748.db2.gz RJSKBBOJOKMQOC-AWEZNQCLSA-N 1 0 550.178 3.289 50 0 KGAARO C[N@H+](CCO)C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048130 554159900 /nfs/dbraw/zinc/15/99/00/554159900.db2.gz RJSKBBOJOKMQOC-CQSZACIVSA-N 1 0 550.178 3.289 50 0 KGAARO OCCC[NH2+]C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048133 554159784 /nfs/dbraw/zinc/15/97/84/554159784.db2.gz WHRHOEPAGYTHIO-CQSZACIVSA-N 1 0 550.178 3.337 50 0 KGAARO OCCC[NH2+]C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048134 554159870 /nfs/dbraw/zinc/15/98/70/554159870.db2.gz WHRHOEPAGYTHIO-AWEZNQCLSA-N 1 0 550.178 3.337 50 0 KGAARO O[C@@H](Cn1c2ccccc2nc1C(F)(F)F)CN1CC[NH+](C[C@H](O)Cn2c3ccccc3nc2C(F)(F)F)CC1 ZINC000098048154 554160151 /nfs/dbraw/zinc/16/01/51/554160151.db2.gz BYNFJCKUSSLWES-HDICACEKSA-N 1 0 570.538 3.463 50 0 KGAARO O[C@H](Cn1c2ccccc2nc1C(F)(F)F)CN1CC[NH+](C[C@H](O)Cn2c3ccccc3nc2C(F)(F)F)CC1 ZINC000098048155 554160290 /nfs/dbraw/zinc/16/02/90/554160290.db2.gz BYNFJCKUSSLWES-ROUUACIJSA-N 1 0 570.538 3.463 50 0 KGAARO O[C@@H](Cn1c2ccccc2nc1C(F)(F)F)CN1CC[NH+](C[C@@H](O)Cn2c3ccccc3nc2C(F)(F)F)CC1 ZINC000098048156 554160185 /nfs/dbraw/zinc/16/01/85/554160185.db2.gz BYNFJCKUSSLWES-QZTJIDSGSA-N 1 0 570.538 3.463 50 0 KGAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCc4ccccc43)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000100164685 554235844 /nfs/dbraw/zinc/23/58/44/554235844.db2.gz GDCCEAZLXYOVIS-JLZOGSKTSA-N 1 0 520.589 3.005 50 0 KGAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCc4ccccc43)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000100164703 554236161 /nfs/dbraw/zinc/23/61/61/554236161.db2.gz GLPSZJCTYPQYIM-BVXVRMPYSA-N 1 0 566.683 3.349 50 0 KGAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCc4ccccc43)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000100164751 554236258 /nfs/dbraw/zinc/23/62/58/554236258.db2.gz YPVNQWIKSCUHKB-NRCOVMQDSA-N 1 0 580.710 3.344 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C)[NH2+][C@@]32c3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000100214816 554249724 /nfs/dbraw/zinc/24/97/24/554249724.db2.gz RTUHDZFDZNZGFT-ALHGIDGMSA-N 1 0 512.541 3.324 50 0 KGAARO COc1ccc(OC)c(NC(=O)Cn2c3cc(=O)n(CCCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)c1 ZINC000100432357 554392458 /nfs/dbraw/zinc/39/24/58/554392458.db2.gz BMCMWOYIJLQWBK-UHFFFAOYSA-N 1 0 618.716 3.250 50 0 KGAARO O=C1[C@@H]2CC=C(Cl)C[C@@H]2C(=O)N1CCCCN1CC[NH+](CCCCN2C(=O)[C@@H]3CC=C(Cl)C[C@@H]3C2=O)CC1 ZINC000100729712 554459310 /nfs/dbraw/zinc/45/93/10/554459310.db2.gz RDYNLGDFVJMISN-LWSSLDFYSA-N 1 0 565.542 3.200 50 0 KGAARO O=C1[C@@H]2CC=C(Cl)C[C@@H]2C(=O)N1CCCCN1CC[NH+](CCCCN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)CC1 ZINC000100729715 554459432 /nfs/dbraw/zinc/45/94/32/554459432.db2.gz RDYNLGDFVJMISN-KIHHCIJBSA-N 1 0 565.542 3.200 50 0 KGAARO O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1CCCCN1CC[NH+](CCCCN2C(=O)[C@@H]3CC=C(Cl)C[C@@H]3C2=O)CC1 ZINC000100729717 554459359 /nfs/dbraw/zinc/45/93/59/554459359.db2.gz RDYNLGDFVJMISN-YCAMKHIRSA-N 1 0 565.542 3.200 50 0 KGAARO O=C1[C@@H]2CC=C(Cl)C[C@@H]2C(=O)N1CCCC[NH+]1CCN(CCCCN2C(=O)[C@@H]3CC(Cl)=CC[C@@H]3C2=O)CC1 ZINC000100729720 554459422 /nfs/dbraw/zinc/45/94/22/554459422.db2.gz RDYNLGDFVJMISN-NVPYSNMXSA-N 1 0 565.542 3.200 50 0 KGAARO COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2c(c(CNC(=O)C[NH2+]C3CCCCC3)c3c(c2OC)OCO3)CCN1C ZINC000100729951 554459367 /nfs/dbraw/zinc/45/93/67/554459367.db2.gz WXNXIVZSDJYAFP-CLJLJLNGSA-N 1 0 581.666 3.420 50 0 KGAARO COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(c(CNC(=O)C[NH2+]C3CCCCC3)c3c(c2OC)OCO3)CCN1C ZINC000100729953 554459340 /nfs/dbraw/zinc/45/93/40/554459340.db2.gz WXNXIVZSDJYAFP-IZZNHLLZSA-N 1 0 581.666 3.420 50 0 KGAARO O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2Cl)c1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000100852568 554492764 /nfs/dbraw/zinc/49/27/64/554492764.db2.gz QTFKISJAMVGUNK-UHFFFAOYSA-N 1 0 588.108 3.304 50 0 KGAARO CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)[NH2+]C3(C)C)cc1 ZINC000100911031 554517553 /nfs/dbraw/zinc/51/75/53/554517553.db2.gz QCIGODYCRXZSSC-INIZCTEOSA-N 1 0 534.704 3.058 50 0 KGAARO CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)[NH2+]C3(C)C)cc1 ZINC000100911033 554517547 /nfs/dbraw/zinc/51/75/47/554517547.db2.gz QCIGODYCRXZSSC-MRXNPFEDSA-N 1 0 534.704 3.058 50 0 KGAARO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000100913310 554518853 /nfs/dbraw/zinc/51/88/53/554518853.db2.gz LEJOYNSSYYURSJ-UHFFFAOYSA-N 1 0 545.681 3.308 50 0 KGAARO CSc1ccc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(N3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)n2)cc1 ZINC000100930940 554527262 /nfs/dbraw/zinc/52/72/62/554527262.db2.gz QQYHJZCKQUACAC-QHCPKHFHSA-N 1 0 551.757 3.448 50 0 KGAARO CSc1ccc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(N3CCC([N@@H+]4CCC[C@@H](CO)C4)CC3)n2)cc1 ZINC000100930941 554527268 /nfs/dbraw/zinc/52/72/68/554527268.db2.gz QQYHJZCKQUACAC-HSZRJFAPSA-N 1 0 551.757 3.448 50 0 KGAARO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CC[NH+](C)C)c3nc4c(cccc4OCC)s3)cc2)CC1 ZINC000100931773 554527514 /nfs/dbraw/zinc/52/75/14/554527514.db2.gz NAFPYNLEDFBSRF-UHFFFAOYSA-N 1 0 589.740 3.366 50 0 KGAARO C[NH+](C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000100931956 554527620 /nfs/dbraw/zinc/52/76/20/554527620.db2.gz HGZLYEQFQHURIY-UHFFFAOYSA-N 1 0 530.672 3.451 50 0 KGAARO Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3cc4cc(Br)cc(Br)c4oc3=O)CC2)[nH+]1 ZINC000100956729 554539647 /nfs/dbraw/zinc/53/96/47/554539647.db2.gz GEKPPUYNMGTOKY-UHFFFAOYSA-N 1 0 593.276 3.215 50 0 KGAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)Nc3ccc(C)cc3)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000101022837 554562193 /nfs/dbraw/zinc/56/21/93/554562193.db2.gz KBPBHDALSNSSSR-ZXPAQWKZSA-N 1 0 522.605 3.359 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccc2c(c1)OCO2 ZINC000101093313 554583294 /nfs/dbraw/zinc/58/32/94/554583294.db2.gz RMILMSKECHATPN-UHFFFAOYSA-N 1 0 574.682 3.014 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1cccc(OC)c1 ZINC000101093446 554583568 /nfs/dbraw/zinc/58/35/68/554583568.db2.gz DOFOEJNPQFHMBW-UHFFFAOYSA-N 1 0 590.725 3.302 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccc(OC)cc1 ZINC000101093462 554583562 /nfs/dbraw/zinc/58/35/62/554583562.db2.gz FKELTQBXISLGBM-UHFFFAOYSA-N 1 0 590.725 3.302 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1cccc(OC)c1 ZINC000101095192 554584390 /nfs/dbraw/zinc/58/43/90/554584390.db2.gz YNZTXSAQIZOKFC-UHFFFAOYSA-N 1 0 590.725 3.302 50 0 KGAARO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1cccc(Br)c1)N2 ZINC000101103448 554639196 /nfs/dbraw/zinc/63/91/96/554639196.db2.gz INGKFLJBJXYSKI-HSZRJFAPSA-N 1 0 563.518 3.403 50 0 KGAARO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1cccc(Br)c1)N2 ZINC000101103450 554639179 /nfs/dbraw/zinc/63/91/79/554639179.db2.gz INGKFLJBJXYSKI-QHCPKHFHSA-N 1 0 563.518 3.403 50 0 KGAARO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000101108248 554640735 /nfs/dbraw/zinc/64/07/35/554640735.db2.gz OOKZLVXRWDGOLS-RQYFMHENSA-N 1 0 538.535 3.261 50 0 KGAARO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000101108249 554640778 /nfs/dbraw/zinc/64/07/78/554640778.db2.gz OOKZLVXRWDGOLS-VGQFRJMESA-N 1 0 538.535 3.261 50 0 KGAARO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000101108250 554640747 /nfs/dbraw/zinc/64/07/47/554640747.db2.gz OOKZLVXRWDGOLS-MOLUGRFGSA-N 1 0 538.535 3.261 50 0 KGAARO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000101108252 554640766 /nfs/dbraw/zinc/64/07/66/554640766.db2.gz OOKZLVXRWDGOLS-NVNPJPSRSA-N 1 0 538.535 3.261 50 0 KGAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000101110544 554641312 /nfs/dbraw/zinc/64/13/12/554641312.db2.gz MYLAWIQSDXQQPT-CPBHOCDRSA-N 1 0 538.535 3.400 50 0 KGAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000101110546 554641336 /nfs/dbraw/zinc/64/13/36/554641336.db2.gz MYLAWIQSDXQQPT-YTEUAAESSA-N 1 0 538.535 3.400 50 0 KGAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000101110548 554641264 /nfs/dbraw/zinc/64/12/64/554641264.db2.gz MYLAWIQSDXQQPT-YRIIQKNPSA-N 1 0 538.535 3.400 50 0 KGAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000101110549 554641356 /nfs/dbraw/zinc/64/13/56/554641356.db2.gz MYLAWIQSDXQQPT-TUAOVVRQSA-N 1 0 538.535 3.400 50 0 KGAARO COc1cc(NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccccc2)cc2ccccc21 ZINC000101144637 554655689 /nfs/dbraw/zinc/65/56/89/554655689.db2.gz VMGQTSCJNUWNOJ-FYYOVZQQSA-N 1 0 619.788 3.091 50 0 KGAARO CC[N@H+](CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc21)Cc1ccccc1 ZINC000101187417 554669616 /nfs/dbraw/zinc/66/96/16/554669616.db2.gz NNZAQLVYVDRQIZ-UHFFFAOYSA-N 1 0 557.651 3.161 50 0 KGAARO CC[NH+]1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000101202501 554673130 /nfs/dbraw/zinc/67/31/30/554673130.db2.gz HMVIGEPJFCBGAK-URAJONJJSA-N 1 0 604.579 3.169 50 0 biogenic KGAARO CC[NH+]1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000101202505 554673137 /nfs/dbraw/zinc/67/31/37/554673137.db2.gz HMVIGEPJFCBGAK-SJNNHYBDSA-N 1 0 604.579 3.169 50 0 biogenic KGAARO CC[NH+]1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000101202906 554673465 /nfs/dbraw/zinc/67/34/65/554673465.db2.gz NLSIQFRYUNRCKU-URAJONJJSA-N 1 0 604.579 3.169 50 0 biogenic KGAARO CC[NH+]1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000101202911 554673416 /nfs/dbraw/zinc/67/34/16/554673416.db2.gz NLSIQFRYUNRCKU-SJNNHYBDSA-N 1 0 604.579 3.169 50 0 biogenic KGAARO COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[nH]c(N3CCN(C(=O)CCc4ccccc4)CC3)n2)CC1 ZINC000101210191 554679010 /nfs/dbraw/zinc/67/90/10/554679010.db2.gz KYLRWZMVOXWJBO-UHFFFAOYSA-N 1 0 551.091 3.036 50 0 KGAARO Cc1ccc(N2CCN(Cc3cc(=O)[nH]c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3)CC2)cc1C ZINC000101210434 554679006 /nfs/dbraw/zinc/67/90/06/554679006.db2.gz SFCCKRBEBTWXSL-UHFFFAOYSA-N 1 0 551.091 3.090 50 0 KGAARO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(SC)c3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000101216130 554682681 /nfs/dbraw/zinc/68/26/81/554682681.db2.gz HKOBTJVHZJDUPD-XMMPIXPASA-N 1 0 541.743 3.386 50 0 KGAARO COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(SC)c3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000101216138 554682704 /nfs/dbraw/zinc/68/27/04/554682704.db2.gz HKOBTJVHZJDUPD-DEOSSOPVSA-N 1 0 541.743 3.386 50 0 KGAARO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000101216143 554682655 /nfs/dbraw/zinc/68/26/55/554682655.db2.gz QVAWIFWMYMRALN-HSZRJFAPSA-N 1 0 560.120 3.326 50 0 KGAARO COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000101216146 554682668 /nfs/dbraw/zinc/68/26/68/554682668.db2.gz QVAWIFWMYMRALN-QHCPKHFHSA-N 1 0 560.120 3.326 50 0 KGAARO CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccco3)C(=S)N2CCCN2CC[NH+](CC)CC2)cc1 ZINC000101216187 554682891 /nfs/dbraw/zinc/68/28/91/554682891.db2.gz YGJRYPWPVBOVAT-RUZDIDTESA-N 1 0 541.718 3.423 50 0 KGAARO CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccco3)C(=S)N2CCCN2CC[NH+](CC)CC2)cc1 ZINC000101216191 554682808 /nfs/dbraw/zinc/68/28/08/554682808.db2.gz YGJRYPWPVBOVAT-VWLOTQADSA-N 1 0 541.718 3.423 50 0 KGAARO COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CC[NH+](C)CC3)C2=S)cc1Cl ZINC000101216269 554683150 /nfs/dbraw/zinc/68/31/50/554683150.db2.gz LVLTZWBKXAUPPN-JOCHJYFZSA-N 1 0 548.084 3.456 50 0 KGAARO COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CC[NH+](C)CC3)C2=S)cc1Cl ZINC000101216273 554683193 /nfs/dbraw/zinc/68/31/93/554683193.db2.gz LVLTZWBKXAUPPN-QFIPXVFZSA-N 1 0 548.084 3.456 50 0 KGAARO CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000101216286 554683198 /nfs/dbraw/zinc/68/31/98/554683198.db2.gz CEBAZBYFEYQKLI-XMMPIXPASA-N 1 0 602.157 3.494 50 0 KGAARO CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000101216289 554683215 /nfs/dbraw/zinc/68/32/15/554683215.db2.gz CEBAZBYFEYQKLI-DEOSSOPVSA-N 1 0 602.157 3.494 50 0 KGAARO CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000101216325 554683522 /nfs/dbraw/zinc/68/35/22/554683522.db2.gz PKXRNBYHJLEAMT-AREMUKBSSA-N 1 0 553.729 3.452 50 0 KGAARO CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000101216330 554683420 /nfs/dbraw/zinc/68/34/20/554683420.db2.gz PKXRNBYHJLEAMT-SANMLTNESA-N 1 0 553.729 3.452 50 0 KGAARO CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CC[NH+](CC)CC3)C2=S)cc1 ZINC000101216337 554683345 /nfs/dbraw/zinc/68/33/45/554683345.db2.gz ABCUITZXCFTYMT-RUZDIDTESA-N 1 0 569.703 3.361 50 0 KGAARO CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CC[NH+](CC)CC3)C2=S)cc1 ZINC000101216340 554683427 /nfs/dbraw/zinc/68/34/27/554683427.db2.gz ABCUITZXCFTYMT-VWLOTQADSA-N 1 0 569.703 3.361 50 0 KGAARO CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCCN3CC[NH+](CC)CC3)C2=S)cc1 ZINC000101216371 554683460 /nfs/dbraw/zinc/68/34/60/554683460.db2.gz UHVCFVDVCKLLMC-AREMUKBSSA-N 1 0 581.739 3.230 50 0 KGAARO CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(CCCN3CC[NH+](CC)CC3)C2=S)cc1 ZINC000101216374 554683352 /nfs/dbraw/zinc/68/33/52/554683352.db2.gz UHVCFVDVCKLLMC-SANMLTNESA-N 1 0 581.739 3.230 50 0 KGAARO CC[NH+]1CCN(CCCN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)CC1 ZINC000101216396 554683454 /nfs/dbraw/zinc/68/34/54/554683454.db2.gz DTDVWBSMHPLAME-RUZDIDTESA-N 1 0 539.702 3.062 50 0 KGAARO CC[NH+]1CCN(CCCN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)CC1 ZINC000101216400 554683447 /nfs/dbraw/zinc/68/34/47/554683447.db2.gz 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554694621 /nfs/dbraw/zinc/69/46/21/554694621.db2.gz FMAFSMPZQKAELW-QHCPKHFHSA-N 1 0 558.104 3.095 50 0 KGAARO CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000101254242 554694674 /nfs/dbraw/zinc/69/46/74/554694674.db2.gz FMAFSMPZQKAELW-HSZRJFAPSA-N 1 0 558.104 3.095 50 0 KGAARO CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)N(CCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000101254261 554694654 /nfs/dbraw/zinc/69/46/54/554694654.db2.gz RQQHAAOXEPBHQN-QHCPKHFHSA-N 1 0 602.555 3.204 50 0 KGAARO CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)N(CCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000101254265 554694714 /nfs/dbraw/zinc/69/47/14/554694714.db2.gz RQQHAAOXEPBHQN-HSZRJFAPSA-N 1 0 602.555 3.204 50 0 KGAARO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCN2CC[NH+](C)CC2)cc1 ZINC000101254290 554694659 /nfs/dbraw/zinc/69/46/59/554694659.db2.gz WWPRNNLFGOVKQB-RUZDIDTESA-N 1 0 539.702 3.062 50 0 KGAARO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCN2CC[NH+](C)CC2)cc1 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554696141 /nfs/dbraw/zinc/69/61/41/554696141.db2.gz DFISEVFRCUWIEL-VWLOTQADSA-N 1 0 539.702 3.062 50 0 KGAARO CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCCN3CC[NH+](C)CC3)C2=S)cc1 ZINC000101254989 554696243 /nfs/dbraw/zinc/69/62/43/554696243.db2.gz DFISEVFRCUWIEL-RUZDIDTESA-N 1 0 539.702 3.062 50 0 KGAARO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000101255383 554696575 /nfs/dbraw/zinc/69/65/75/554696575.db2.gz QTXJLCMGEIVGRB-RUZDIDTESA-N 1 0 539.702 3.062 50 0 KGAARO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CC[NH+](C)CC2)cc1 ZINC000101255385 554696732 /nfs/dbraw/zinc/69/67/32/554696732.db2.gz QTXJLCMGEIVGRB-VWLOTQADSA-N 1 0 539.702 3.062 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 ZINC000101257338 554697020 /nfs/dbraw/zinc/69/70/20/554697020.db2.gz QFVWUACWUCVRMY-CQAGSAPUSA-N 1 0 536.357 3.462 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 ZINC000101257342 554697055 /nfs/dbraw/zinc/69/70/55/554697055.db2.gz QFVWUACWUCVRMY-MSZDEVHKSA-N 1 0 536.357 3.462 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 ZINC000101257346 554697012 /nfs/dbraw/zinc/69/70/12/554697012.db2.gz QFVWUACWUCVRMY-ZUVQJFRASA-N 1 0 536.357 3.462 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 ZINC000101257352 554697046 /nfs/dbraw/zinc/69/70/46/554697046.db2.gz QFVWUACWUCVRMY-IMIIHFCZSA-N 1 0 536.357 3.462 50 0 KGAARO O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000101263293 554697919 /nfs/dbraw/zinc/69/79/19/554697919.db2.gz MDNQTFHGWUHILK-UHFFFAOYSA-N 1 0 538.073 3.265 50 0 KGAARO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 ZINC000101266822 554699270 /nfs/dbraw/zinc/69/92/70/554699270.db2.gz ZODYYVLSJFNACI-MSZDEVHKSA-N 1 0 518.367 3.322 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(SC)cc2)CC1 ZINC000101268161 554699724 /nfs/dbraw/zinc/69/97/24/554699724.db2.gz ZLHCUCPYBXEDKX-KAYWLYCHSA-N 1 0 540.730 3.480 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(SC)cc2)CC1 ZINC000101268162 554699786 /nfs/dbraw/zinc/69/97/86/554699786.db2.gz ZLHCUCPYBXEDKX-RRPNLBNLSA-N 1 0 540.730 3.480 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccc(SC)cc2)CC1 ZINC000101268163 554699741 /nfs/dbraw/zinc/69/97/41/554699741.db2.gz ZLHCUCPYBXEDKX-SXOMAYOGSA-N 1 0 540.730 3.480 50 0 KGAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccc(SC)cc2)CC1 ZINC000101268165 554699733 /nfs/dbraw/zinc/69/97/33/554699733.db2.gz ZLHCUCPYBXEDKX-SVBPBHIXSA-N 1 0 540.730 3.480 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 ZINC000101295138 554711760 /nfs/dbraw/zinc/71/17/60/554711760.db2.gz QPBXJFCOGNCRFC-ZUVQJFRASA-N 1 0 536.357 3.462 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 ZINC000101295145 554711785 /nfs/dbraw/zinc/71/17/85/554711785.db2.gz QPBXJFCOGNCRFC-CQAGSAPUSA-N 1 0 536.357 3.462 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 ZINC000101295150 554711798 /nfs/dbraw/zinc/71/17/98/554711798.db2.gz QPBXJFCOGNCRFC-IMIIHFCZSA-N 1 0 536.357 3.462 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 ZINC000101295156 554711768 /nfs/dbraw/zinc/71/17/68/554711768.db2.gz QPBXJFCOGNCRFC-MSZDEVHKSA-N 1 0 536.357 3.462 50 0 KGAARO CC[NH+]1CCN(c2c(CN(CCOC)S(=O)(=O)c3ccc(F)cc3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000101317147 554724377 /nfs/dbraw/zinc/72/43/77/554724377.db2.gz JWAPEOGCSRFVFR-UHFFFAOYSA-N 1 0 533.645 3.438 50 0 KGAARO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000101318476 554725445 /nfs/dbraw/zinc/72/54/45/554725445.db2.gz OPNOHYQPFPTKIO-UHFFFAOYSA-N 1 0 533.645 3.438 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000101320764 554727974 /nfs/dbraw/zinc/72/79/74/554727974.db2.gz MVVXTFVZMQMITL-SHJMPOBASA-N 1 0 538.535 3.246 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000101320767 554728017 /nfs/dbraw/zinc/72/80/17/554728017.db2.gz MVVXTFVZMQMITL-QXQHHZKDSA-N 1 0 538.535 3.246 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000101320770 554727991 /nfs/dbraw/zinc/72/79/91/554727991.db2.gz MVVXTFVZMQMITL-AKKJASCUSA-N 1 0 538.535 3.246 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000101320776 554727986 /nfs/dbraw/zinc/72/79/86/554727986.db2.gz MVVXTFVZMQMITL-ZCTJEENXSA-N 1 0 538.535 3.246 50 0 KGAARO Cc1cc(NC(=O)Cn2c3ccccc3c(=O)n(Cc3ccc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3)c2=O)n[nH]1 ZINC000101330357 554731214 /nfs/dbraw/zinc/73/12/14/554731214.db2.gz SNWIZEPLUDEHSS-UHFFFAOYSA-N 1 0 605.699 3.276 50 0 KGAARO C[C@@H]1C[C@H](C)CN(C(=O)Cn2c3ccccc3c(=O)n(CCCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2=O)C1 ZINC000101330621 554731240 /nfs/dbraw/zinc/73/12/40/554731240.db2.gz MCGHKDBIWTUTPX-PLQXJYEYSA-N 1 0 573.738 3.229 50 0 KGAARO C[C@H]1C[C@H](C)CN(C(=O)Cn2c3ccccc3c(=O)n(CCCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2=O)C1 ZINC000101330623 554731322 /nfs/dbraw/zinc/73/13/22/554731322.db2.gz MCGHKDBIWTUTPX-DQEYMECFSA-N 1 0 573.738 3.229 50 0 KGAARO C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c3ccccc3c(=O)n(CCCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2=O)C1 ZINC000101330625 554731310 /nfs/dbraw/zinc/73/13/10/554731310.db2.gz MCGHKDBIWTUTPX-JWQCQUIFSA-N 1 0 573.738 3.229 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101338612 554735073 /nfs/dbraw/zinc/73/50/73/554735073.db2.gz ZGLIELMHMJYRDT-SHJMPOBASA-N 1 0 538.535 3.199 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101338614 554735054 /nfs/dbraw/zinc/73/50/54/554735054.db2.gz ZGLIELMHMJYRDT-QXQHHZKDSA-N 1 0 538.535 3.199 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101338617 554735058 /nfs/dbraw/zinc/73/50/58/554735058.db2.gz ZGLIELMHMJYRDT-AKKJASCUSA-N 1 0 538.535 3.199 50 0 KGAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000101338620 554735084 /nfs/dbraw/zinc/73/50/84/554735084.db2.gz ZGLIELMHMJYRDT-ZCTJEENXSA-N 1 0 538.535 3.199 50 0 KGAARO Cn1c2nc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000101340917 554735405 /nfs/dbraw/zinc/73/54/05/554735405.db2.gz XLIWSDQPUPUIGS-UHFFFAOYSA-N 1 0 534.664 3.389 50 0 KGAARO COc1ccc(NC(=O)C2(N(C(=O)CN3C[C@H](c4ccccc4)NC3=S)C3CC3)CC[NH+](C)CC2)c(OC)c1 ZINC000101386723 554752798 /nfs/dbraw/zinc/75/27/98/554752798.db2.gz XHNQEXBBMAAPJW-XMMPIXPASA-N 1 0 551.713 3.029 50 0 KGAARO COc1ccc(NC(=O)C2(N(C(=O)CN3C[C@@H](c4ccccc4)NC3=S)C3CC3)CC[NH+](C)CC2)c(OC)c1 ZINC000101386725 554752824 /nfs/dbraw/zinc/75/28/24/554752824.db2.gz XHNQEXBBMAAPJW-DEOSSOPVSA-N 1 0 551.713 3.029 50 0 KGAARO O=C1Nc2ccc(Br)cc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000101386983 554752935 /nfs/dbraw/zinc/75/29/35/554752935.db2.gz DUXMQVDGJUQIIX-SARUBHRKSA-N 1 0 549.425 3.073 50 0 KGAARO O=C1Nc2ccc(Br)cc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000101386985 554752897 /nfs/dbraw/zinc/75/28/97/554752897.db2.gz DUXMQVDGJUQIIX-UQBRPQJYSA-N 1 0 549.425 3.073 50 0 KGAARO O=C1Nc2ccc(Br)cc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000101386987 554752914 /nfs/dbraw/zinc/75/29/14/554752914.db2.gz DUXMQVDGJUQIIX-KXFRMMEESA-N 1 0 549.425 3.073 50 0 KGAARO O=C1Nc2ccc(Br)cc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000101386990 554752937 /nfs/dbraw/zinc/75/29/37/554752937.db2.gz DUXMQVDGJUQIIX-FBTAJULRSA-N 1 0 549.425 3.073 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000101389617 554753894 /nfs/dbraw/zinc/75/38/94/554753894.db2.gz DGDAPPUTKJLXKK-CPBHOCDRSA-N 1 0 537.551 3.433 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000101389623 554753806 /nfs/dbraw/zinc/75/38/06/554753806.db2.gz DGDAPPUTKJLXKK-YTEUAAESSA-N 1 0 537.551 3.433 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000101389630 554753814 /nfs/dbraw/zinc/75/38/14/554753814.db2.gz DGDAPPUTKJLXKK-YRIIQKNPSA-N 1 0 537.551 3.433 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000101389636 554753871 /nfs/dbraw/zinc/75/38/71/554753871.db2.gz DGDAPPUTKJLXKK-TUAOVVRQSA-N 1 0 537.551 3.433 50 0 KGAARO CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CC[N@H+](CCO)C[C@@H]43)C2=O)cc1 ZINC000101391623 554755206 /nfs/dbraw/zinc/75/52/06/554755206.db2.gz BTODOKUVNWTBCC-BVAGGSTKSA-N 1 0 530.547 3.330 50 0 KGAARO CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CC[N@H+](CCO)C[C@@H]43)C2=O)cc1 ZINC000101391626 554755178 /nfs/dbraw/zinc/75/51/78/554755178.db2.gz BTODOKUVNWTBCC-ZEQKJWHPSA-N 1 0 530.547 3.330 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)cc1 ZINC000101392219 554756023 /nfs/dbraw/zinc/75/60/23/554756023.db2.gz NTGOAKKICKTSBY-YTEUAAESSA-N 1 0 519.561 3.294 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2c[nH]c4ccccc24)[NH2+][C@]32C(=O)Nc3ccccc32)cc1 ZINC000101392222 554755973 /nfs/dbraw/zinc/75/59/73/554755973.db2.gz NTGOAKKICKTSBY-TUAOVVRQSA-N 1 0 519.561 3.294 50 0 KGAARO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000101407745 554762379 /nfs/dbraw/zinc/76/23/79/554762379.db2.gz WSXZPVHUALPJIT-XDEUOAMESA-N 1 0 534.572 3.415 50 0 KGAARO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000101407748 554762462 /nfs/dbraw/zinc/76/24/62/554762462.db2.gz WSXZPVHUALPJIT-ZFXCNGLTSA-N 1 0 534.572 3.415 50 0 KGAARO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000101407752 554762410 /nfs/dbraw/zinc/76/24/10/554762410.db2.gz WSXZPVHUALPJIT-UGZASAPCSA-N 1 0 534.572 3.415 50 0 KGAARO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000101407756 554762384 /nfs/dbraw/zinc/76/23/84/554762384.db2.gz WSXZPVHUALPJIT-WDYOTBSQSA-N 1 0 534.572 3.415 50 0 KGAARO CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCC[N@H+](C)CCc1ccccc1)cn2C ZINC000101415268 554764459 /nfs/dbraw/zinc/76/44/59/554764459.db2.gz WXOZXQIZAZBVFM-UHFFFAOYSA-N 1 0 538.714 3.396 50 0 KGAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)cc2C[C@H]1C ZINC000101420483 554766937 /nfs/dbraw/zinc/76/69/37/554766937.db2.gz CPQFSJLFDJLZBE-OAQYLSRUSA-N 1 0 538.714 3.166 50 0 KGAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)cc2C[C@@H]1C ZINC000101420484 554766926 /nfs/dbraw/zinc/76/69/26/554766926.db2.gz CPQFSJLFDJLZBE-NRFANRHFSA-N 1 0 538.714 3.166 50 0 KGAARO COc1ccc(-n2nc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000101422914 554767771 /nfs/dbraw/zinc/76/77/71/554767771.db2.gz DAMDONYHXGMBAU-UHFFFAOYSA-N 1 0 550.663 3.434 50 0 KGAARO CC[C@@H](C)[N@H+](CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)C1CCCCC1 ZINC000101426420 554768691 /nfs/dbraw/zinc/76/86/91/554768691.db2.gz TYJIRMITPNXSMW-JOCHJYFZSA-N 1 0 548.750 3.382 50 0 KGAARO CC[C@H](C)[N@H+](CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)C1CCCCC1 ZINC000101426423 554768740 /nfs/dbraw/zinc/76/87/40/554768740.db2.gz TYJIRMITPNXSMW-QFIPXVFZSA-N 1 0 548.750 3.382 50 0 KGAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000101430038 554770048 /nfs/dbraw/zinc/77/00/48/554770048.db2.gz RXKDYOTXAZDRNP-DEOSSOPVSA-N 1 0 535.695 3.362 50 0 KGAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000101430040 554770042 /nfs/dbraw/zinc/77/00/42/554770042.db2.gz RXKDYOTXAZDRNP-XMMPIXPASA-N 1 0 535.695 3.362 50 0 KGAARO CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)ccc21 ZINC000101438620 554772496 /nfs/dbraw/zinc/77/24/96/554772496.db2.gz KKHFEZOBGOSDTM-UHFFFAOYSA-N 1 0 538.714 3.167 50 0 KGAARO CC[NH+](CC)CCNC(=O)/C(=C/c1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccccc1Cl ZINC000101447056 554774350 /nfs/dbraw/zinc/77/43/50/554774350.db2.gz KAFLZBHFUJMDIC-QJOMJCCJSA-N 1 0 546.093 3.178 50 0 KGAARO CCn1cc(C(=O)NCC[NH+]2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 ZINC000101448380 554774987 /nfs/dbraw/zinc/77/49/87/554774987.db2.gz LHNMPBWSVGEMHI-UHFFFAOYSA-N 1 0 536.698 3.374 50 0 KGAARO CC[NH+]1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)c2ccccc2S3(=O)=O)CC1 ZINC000101456072 554777207 /nfs/dbraw/zinc/77/72/07/554777207.db2.gz JNCVYDJSDQUGRW-UHFFFAOYSA-N 1 0 546.693 3.356 50 0 KGAARO CC[NH+]1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)CC1 ZINC000101457035 554777863 /nfs/dbraw/zinc/77/78/63/554777863.db2.gz GYBJWQJYUPWENE-UHFFFAOYSA-N 1 0 532.666 3.047 50 0 KGAARO CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCC[NH+]2CCC(Cc4ccccc4)CC2)C(=O)CO3)CC1 ZINC000101506725 554790702 /nfs/dbraw/zinc/79/07/02/554790702.db2.gz PRQIGNZUCQTYBP-UHFFFAOYSA-N 1 0 582.767 3.294 50 0 KGAARO CCCC[N@H+](CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)Cc1ccccc1 ZINC000101506727 554790656 /nfs/dbraw/zinc/79/06/56/554790656.db2.gz HCTNOUFKXBUGFT-UHFFFAOYSA-N 1 0 542.702 3.005 50 0 KGAARO CCCC[N@H+](CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc21)Cc1ccccc1 ZINC000101507035 554791062 /nfs/dbraw/zinc/79/10/62/554791062.db2.gz LLZNNIZGMYYFMN-UHFFFAOYSA-N 1 0 544.718 3.251 50 0 KGAARO CC[N@H+](CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)Cc1ccccc1 ZINC000101507641 554791146 /nfs/dbraw/zinc/79/11/46/554791146.db2.gz CVRUCWRZVZBKBK-UHFFFAOYSA-N 1 0 542.702 3.005 50 0 KGAARO CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCOCC4)CC3)s2)cc1 ZINC000101575382 554798690 /nfs/dbraw/zinc/79/86/90/554798690.db2.gz IOHCPQSNNMDBTM-UHFFFAOYSA-N 1 0 553.733 3.395 50 0 KGAARO CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCN4CCOCC4)CC3)s2)cc1 ZINC000101575397 554798732 /nfs/dbraw/zinc/79/87/32/554798732.db2.gz KGNQBVIPNVXSJX-UHFFFAOYSA-N 1 0 539.706 3.004 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccccc1F ZINC000101642767 554814696 /nfs/dbraw/zinc/81/46/96/554814696.db2.gz VTPPEFSLVSJQCS-UHFFFAOYSA-N 1 0 578.689 3.433 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1cccc(F)c1 ZINC000101642775 554814667 /nfs/dbraw/zinc/81/46/67/554814667.db2.gz FYPFSONAOAPWPB-UHFFFAOYSA-N 1 0 578.689 3.433 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1cccc(OC)c1 ZINC000101642977 554814725 /nfs/dbraw/zinc/81/47/25/554814725.db2.gz MEJVQUDUWRYBCA-UHFFFAOYSA-N 1 0 560.699 3.294 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1cccs1 ZINC000101643312 554814722 /nfs/dbraw/zinc/81/47/22/554814722.db2.gz CUVSJVCKYVNYBP-UHFFFAOYSA-N 1 0 566.728 3.355 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc(F)cc1 ZINC000101643332 554814712 /nfs/dbraw/zinc/81/47/12/554814712.db2.gz DPEDPKYMCWXWLL-UHFFFAOYSA-N 1 0 578.689 3.433 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccc(OC)cc1 ZINC000101643448 554814703 /nfs/dbraw/zinc/81/47/03/554814703.db2.gz FZBWGPXSLHSOTP-UHFFFAOYSA-N 1 0 560.699 3.294 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccccc1 ZINC000101644385 554814903 /nfs/dbraw/zinc/81/49/03/554814903.db2.gz PENUIAPMTOTQHY-UHFFFAOYSA-N 1 0 560.699 3.294 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1cccc(F)c1 ZINC000101644519 554814877 /nfs/dbraw/zinc/81/48/77/554814877.db2.gz BLGDZGGCRXCACA-UHFFFAOYSA-N 1 0 578.689 3.433 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1cccs1 ZINC000101644524 554814800 /nfs/dbraw/zinc/81/48/00/554814800.db2.gz LCINIOVDGFYBEQ-UHFFFAOYSA-N 1 0 566.728 3.355 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccc(F)cc1 ZINC000101644529 554814872 /nfs/dbraw/zinc/81/48/72/554814872.db2.gz MVVCDFSJDRCIJD-UHFFFAOYSA-N 1 0 578.689 3.433 50 0 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541.483 3.357 50 0 KGAARO CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(CN4CC[NH+](CCc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000101749371 554834751 /nfs/dbraw/zinc/83/47/51/554834751.db2.gz PBQDRGUGIRFUET-UHFFFAOYSA-N 1 0 542.728 3.390 50 0 KGAARO COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccccc2)cc(OC)c1OCC[C@H]1CCC[N@@H+]1C ZINC000101772281 1059010455 /nfs/dbraw/zinc/01/04/55/1059010455.db2.gz BYCFYXLWSZISQC-VWNXMTODSA-N 1 0 545.702 3.427 50 0 KGAARO COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccccc2)cc(OC)c1OCC[C@@H]1CCC[N@@H+]1C ZINC000101772284 1059010404 /nfs/dbraw/zinc/01/04/04/1059010404.db2.gz BYCFYXLWSZISQC-UPVQGACJSA-N 1 0 545.702 3.427 50 0 KGAARO COc1ccc(-c2c(C(=O)NCC[NH+]3CCCCC3)nn3c2nc(C)cc3C)cc1S(=O)(=O)N1CCCC1 ZINC000101820639 554840933 /nfs/dbraw/zinc/84/09/33/554840933.db2.gz OEMZXZPWHIPQLV-UHFFFAOYSA-N 1 0 540.690 3.022 50 0 KGAARO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)COC4)N(C3CC[NH+](Cc4ccccc4)CC3)C2)nn1 ZINC000101958487 1059010964 /nfs/dbraw/zinc/01/09/64/1059010964.db2.gz 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/nfs/dbraw/zinc/89/51/95/554895195.db2.gz MGZMYNGVFCANHH-UHFFFAOYSA-N 1 0 548.713 3.004 50 0 KGAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1cccc(F)c1 ZINC000102194054 554895469 /nfs/dbraw/zinc/89/54/69/554895469.db2.gz VJBIOZFINFMOHX-UHFFFAOYSA-N 1 0 548.663 3.424 50 0 KGAARO CCOC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3OC)nc2N2CCC([N@@H+]3CCC[C@H](CO)C3)CC2)CC1 ZINC000102211288 554896754 /nfs/dbraw/zinc/89/67/54/554896754.db2.gz NSBBDIKZRWHEIC-QHCPKHFHSA-N 1 0 565.715 3.345 50 0 KGAARO CCOC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3OC)nc2N2CCC([N@@H+]3CCC[C@@H](CO)C3)CC2)CC1 ZINC000102211291 554896714 /nfs/dbraw/zinc/89/67/14/554896714.db2.gz NSBBDIKZRWHEIC-HSZRJFAPSA-N 1 0 565.715 3.345 50 0 KGAARO COC(=O)c1cn([C@H]2C[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)N(Cc3ccc(Cl)cc3)C2)nn1 ZINC000102289623 554907500 /nfs/dbraw/zinc/90/75/00/554907500.db2.gz YJOHGLRXRBEVSX-UPVQGACJSA-N 1 0 527.000 3.022 50 0 KGAARO COC(=O)c1sccc1S(=O)(=O)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 ZINC000102308292 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500.418 3.436 50 0 KGAARO CSc1ccc(-c2ccc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)c(N(C)C[C@@H]3COCCO3)n2)cc1 ZINC000106728283 1059134408 /nfs/dbraw/zinc/13/44/08/1059134408.db2.gz YRVPNUDXKDFIET-HSZRJFAPSA-N 1 0 567.756 3.268 50 0 KGAARO CSc1ccc(-c2ccc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)c(N(C)C[C@H]3COCCO3)n2)cc1 ZINC000106728286 1059134293 /nfs/dbraw/zinc/13/42/93/1059134293.db2.gz YRVPNUDXKDFIET-QHCPKHFHSA-N 1 0 567.756 3.268 50 0 KGAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000108448942 571424507 /nfs/dbraw/zinc/42/45/07/571424507.db2.gz UEZWHESGGAKLFN-VNZMSGEBSA-N 1 0 566.699 3.264 50 0 biogenic KGAARO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000108448945 571424572 /nfs/dbraw/zinc/42/45/72/571424572.db2.gz UEZWHESGGAKLFN-XZOYJPPVSA-N 1 0 566.699 3.264 50 0 biogenic KGAARO COCCCOc1cc(C[C@H](C[C@H]([NH3+])[C@H](O)C[C@@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC ZINC000109562124 571429399 /nfs/dbraw/zinc/42/93/99/571429399.db2.gz UXOWGYHJODZGMF-ZKGSSEMHSA-N 1 0 551.769 3.294 50 0 KGAARO Cn1ccc2cc(NC(=O)C3(N(Cc4cccnc4)C(=O)CN4C(=O)c5ccccc5C4=O)CC[NH+](C)CC3)ccc21 ZINC000109831630 571430119 /nfs/dbraw/zinc/43/01/19/571430119.db2.gz ZWNHJPQIZMFSJR-UHFFFAOYSA-N 1 0 564.646 3.301 50 0 KGAARO COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2[NH3+])(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000136081787 571449249 /nfs/dbraw/zinc/44/92/49/571449249.db2.gz RVVIWKLSTHKWIL-UPRLRBBYSA-N 1 0 543.620 3.486 50 0 KGAARO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000150656808 571527022 /nfs/dbraw/zinc/52/70/22/571527022.db2.gz QWAXKHKRTORLEM-PLNRFVDVSA-N 1 0 670.855 3.092 50 0 KGAARO O[C@@H](COc1ccccc1)CN(CC[NH+](C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1)C[C@@H](O)COc1ccccc1 ZINC000150660581 571527171 /nfs/dbraw/zinc/52/71/71/571527171.db2.gz HCUDPSKBBAXQAJ-OUGJZSPCSA-N 1 0 660.808 3.350 50 0 KGAARO CC(C)[N@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1 ZINC000168212088 562851276 /nfs/dbraw/zinc/85/12/76/562851276.db2.gz LXFOLMYKSYSZQS-LURJZOHASA-N 1 0 562.719 3.323 50 0 in-vitro KGAARO CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](CCOc4ccccc4)C[C@@H]23)CC1 ZINC000169677284 571554859 /nfs/dbraw/zinc/55/48/59/571554859.db2.gz NSLZKXNHQBOZDG-RSXGOPAZSA-N 1 0 530.591 3.138 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](CCOc4ccccc4)C[C@@H]23)CC1 ZINC000169677285 571554822 /nfs/dbraw/zinc/55/48/22/571554822.db2.gz NSLZKXNHQBOZDG-AHWVRZQESA-N 1 0 530.591 3.138 50 0 KGAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCCCN1CCOCC1)C2 ZINC000169677630 571555120 /nfs/dbraw/zinc/55/51/20/571555120.db2.gz GJPBTDWTSZJUHN-AHKZPQOWSA-N 1 0 513.082 3.050 50 0 KGAARO O=C(NCCN1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000169677725 571555398 /nfs/dbraw/zinc/55/53/98/571555398.db2.gz MJNCCEMAUJEBTE-RSXGOPAZSA-N 1 0 516.608 3.059 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](CCc4ccccc4)C[C@@H]23)CC1 ZINC000169677748 571555371 /nfs/dbraw/zinc/55/53/71/571555371.db2.gz KQPCLFDKEKBKET-RSXGOPAZSA-N 1 0 514.592 3.302 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](CCc4ccccc4)C[C@@H]23)CC1 ZINC000169677749 571555251 /nfs/dbraw/zinc/55/52/51/571555251.db2.gz KQPCLFDKEKBKET-AHWVRZQESA-N 1 0 514.592 3.302 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]23)CC1 ZINC000169677977 571555571 /nfs/dbraw/zinc/55/55/71/571555571.db2.gz ZHEFTQSUFRRFHA-NOZRDPDXSA-N 1 0 500.565 3.259 50 0 KGAARO CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]23)CC1 ZINC000169677978 571555567 /nfs/dbraw/zinc/55/55/67/571555567.db2.gz ZHEFTQSUFRRFHA-ZCYQVOJMSA-N 1 0 500.565 3.259 50 0 KGAARO O=C(NCCN1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169677979 571555530 /nfs/dbraw/zinc/55/55/30/571555530.db2.gz SVENFPQIDNYJNJ-NOZRDPDXSA-N 1 0 502.581 3.017 50 0 KGAARO O=C(NCCN1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169679107 571556260 /nfs/dbraw/zinc/55/62/60/571556260.db2.gz GYQUMYNVKBJEGT-NOZRDPDXSA-N 1 0 520.571 3.156 50 0 KGAARO CC(C)(C)C(=O)OC[C@@H]1O[C@H]([NH3+])[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000169683475 571557993 /nfs/dbraw/zinc/55/79/93/571557993.db2.gz IPRZVEFFDTWBGV-TZNCUMHOSA-N 1 0 515.644 3.133 50 0 KGAARO COc1ccc(C[N@H+]2C[C@H](C(=O)NCCN3CCNC3=O)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000199822827 1060002214 /nfs/dbraw/zinc/00/22/14/1060002214.db2.gz BZQVRKGJJJTZQV-LEWJYISDSA-N 1 0 564.605 3.381 50 0 KGAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCN2CCOCC2)C[N@@H+](Cc2c[nH]c3ccccc23)C1 ZINC000200548500 1059578174 /nfs/dbraw/zinc/57/81/74/1059578174.db2.gz TXGBCOFYRCBSEE-LOSJGSFVSA-N 1 0 529.685 3.182 50 0 KGAARO COC(=O)c1ccc(C[NH2+][C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3ccccc3)C2)cc1 ZINC000205989192 1060002930 /nfs/dbraw/zinc/00/29/30/1060002930.db2.gz YYWPLXCRMQMDEP-FTJBHMTQSA-N 1 0 515.610 3.294 50 0 KGAARO CC(C)[NH2+]CCCn1c(Cc2ccc3c(c2I)OCO3)nc2c1cc(F)nc2N ZINC000215766117 571586244 /nfs/dbraw/zinc/58/62/44/571586244.db2.gz MTKIAAYQBUYARP-UHFFFAOYSA-N 1 0 511.339 3.465 50 0 KGAARO CC[NH+]1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000225380839 571748467 /nfs/dbraw/zinc/74/84/67/571748467.db2.gz HMVIGEPJFCBGAK-BFDLQSRTSA-N 1 0 604.579 3.169 50 0 KGAARO CC[NH+]1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000225380867 571748544 /nfs/dbraw/zinc/74/85/44/571748544.db2.gz HMVIGEPJFCBGAK-JHBWFYOTSA-N 1 0 604.579 3.169 50 0 KGAARO CC[NH+]1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000225382849 571750800 /nfs/dbraw/zinc/75/08/00/571750800.db2.gz NLSIQFRYUNRCKU-BFDLQSRTSA-N 1 0 604.579 3.169 50 0 KGAARO CC[NH+]1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000225382881 571750949 /nfs/dbraw/zinc/75/09/49/571750949.db2.gz NLSIQFRYUNRCKU-JHBWFYOTSA-N 1 0 604.579 3.169 50 0 KGAARO CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)[C@@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(O)c(OC)c1 ZINC000226939263 572146261 /nfs/dbraw/zinc/14/62/61/572146261.db2.gz KUONUKGHCZMAQZ-HFJWLAOPSA-N 1 0 524.618 3.133 50 0 KGAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@H]21 ZINC000227084666 572149831 /nfs/dbraw/zinc/14/98/31/572149831.db2.gz LPDOAJOSJXCMKY-JPHBTFASSA-N 1 0 500.418 3.436 50 0 KGAARO COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3nc(NC(=[NH2+])N(C)C)[nH]c4=O)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000228898520 1059136447 /nfs/dbraw/zinc/13/64/47/1059136447.db2.gz CNZMWJKORGNZNL-DWCTZGTLSA-N 1 0 669.739 3.327 50 0 KGAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)C[C@H]2C)c1 ZINC000230046559 572181515 /nfs/dbraw/zinc/18/15/15/572181515.db2.gz GDVHZUOOZSKIQX-ZPZUNKDASA-N 1 0 541.743 3.006 50 0 KGAARO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C)[NH2+][C@@]4(c5ccccc5N(Cc5ccc(F)cc5)C4=O)[C@H]3C2=O)cc1 ZINC000230057745 572181528 /nfs/dbraw/zinc/18/15/28/572181528.db2.gz RTUHDZFDZNZGFT-MOOFCHRGSA-N 1 0 512.541 3.324 50 0 KGAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCCCN1CCOCC1)C2 ZINC000230138037 572184593 /nfs/dbraw/zinc/18/45/93/572184593.db2.gz GJPBTDWTSZJUHN-BDYUSTAISA-N 1 0 513.082 3.050 50 0 KGAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@H](C(=O)NCCCN1CCOCC1)C2 ZINC000230138040 572184547 /nfs/dbraw/zinc/18/45/47/572184547.db2.gz GJPBTDWTSZJUHN-VPUSJEBWSA-N 1 0 513.082 3.050 50 0 KGAARO CC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)Nc3ccc(C)cc3)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000244701175 572199703 /nfs/dbraw/zinc/19/97/03/572199703.db2.gz KBPBHDALSNSSSR-CIYAVPAZSA-N 1 0 522.605 3.359 50 0 KGAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]12 ZINC000245246432 572219334 /nfs/dbraw/zinc/21/93/34/572219334.db2.gz LPDOAJOSJXCMKY-CVFMPKEZSA-N 1 0 500.418 3.436 50 0 KGAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2c1=O ZINC000245311050 562881573 /nfs/dbraw/zinc/88/15/73/562881573.db2.gz LYEHDGOOAUQJRM-SFHLNBCPSA-N 1 0 551.779 3.204 50 0 KGAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)cc3)C[C@H]2C)c1 ZINC000245343121 572237758 /nfs/dbraw/zinc/23/77/58/572237758.db2.gz GDVHZUOOZSKIQX-NIJXNBFTSA-N 1 0 541.743 3.006 50 0 KGAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCc4ccccc43)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000247504611 572242812 /nfs/dbraw/zinc/24/28/12/572242812.db2.gz GLPSZJCTYPQYIM-ZUQMLXBCSA-N 1 0 566.683 3.349 50 0 KGAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCc4ccccc43)C2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000247560223 572243236 /nfs/dbraw/zinc/24/32/36/572243236.db2.gz YPVNQWIKSCUHKB-MEBQFQJSSA-N 1 0 580.710 3.344 50 0 KGAARO O[C@@H](COCc1ccco1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@H]1CCCO1 ZINC000247752555 572244781 /nfs/dbraw/zinc/24/47/81/572244781.db2.gz WTVWOSHMMNXNOD-DHIUTWEWSA-N 1 0 515.582 3.469 50 0 KGAARO O[C@H](COCc1ccco1)C[N@@H+](Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@H]1CCCO1 ZINC000247752556 572244793 /nfs/dbraw/zinc/24/47/93/572244793.db2.gz WTVWOSHMMNXNOD-XZOQPEGZSA-N 1 0 515.582 3.469 50 0 KGAARO O=C([C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CCN(CCO)CC1 ZINC000247803503 572245090 /nfs/dbraw/zinc/24/50/90/572245090.db2.gz XJOKIFDNYNDXIX-FQEVSTJZSA-N 1 0 526.479 3.137 50 0 KGAARO O=C([C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1)N1CCN(CCO)CC1 ZINC000247803506 572244972 /nfs/dbraw/zinc/24/49/72/572244972.db2.gz XJOKIFDNYNDXIX-HXUWFJFHSA-N 1 0 526.479 3.137 50 0 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ZINC000952856787 1059587750 /nfs/dbraw/zinc/58/77/50/1059587750.db2.gz BJHPPMYIEFYPBN-UHFFFAOYSA-N 1 0 542.684 3.371 50 0 KGAARO CN1CCCOc2cccc(c2)[C@@H]2N(C(=O)c3ccc(C[NH3+])cc3)CC[C@@]23c2ccccc2N(CC1=O)C3=O ZINC000952856810 1059587663 /nfs/dbraw/zinc/58/76/63/1059587663.db2.gz HGJOWGDDWUPCKN-QCENPCRXSA-N 1 0 524.621 3.258 50 0 KGAARO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@@H+](Cc1cc3cc(C)ccc3[nH]c1=O)CCCNC(=O)CC2 ZINC000952856861 1059588603 /nfs/dbraw/zinc/58/86/03/1059588603.db2.gz HVGPQYDMCBXTBI-DEOSSOPVSA-N 1 0 619.763 3.334 50 0 KGAARO CC(C)COc1cc2cc(c1)C(=O)NCC(=O)N1CC[N@H+](CC(C)C)C[C@@H]1C(=O)NCCc1cccc(c1)O2 ZINC000952856871 1059588689 /nfs/dbraw/zinc/58/86/89/1059588689.db2.gz IALMSBLROJTMAP-HHHXNRCGSA-N 1 0 536.673 3.085 50 0 KGAARO COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)C[C@@H]1NC2=O ZINC000952856996 1059589433 /nfs/dbraw/zinc/58/94/33/1059589433.db2.gz GBJFSDOCLJHMRR-NYDCQLBNSA-N 1 0 608.699 3.077 50 0 KGAARO CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)N(C)CCN2CC[NH+](C)CC2)NC1=O ZINC000952857096 1059590053 /nfs/dbraw/zinc/59/00/53/1059590053.db2.gz ZBDDDMLZKDFXSW-XFQWPLCWSA-N 1 0 682.866 3.098 50 0 KGAARO Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CCC3CC[NH+](C)CC3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952857106 1059589940 /nfs/dbraw/zinc/58/99/40/1059589940.db2.gz IXKCXQYTGARQRL-XCZPVHLTSA-N 1 0 548.684 3.207 50 0 KGAARO COc1ccc2cc1OCc1cn(nn1)CCC[N@H+](Cc1cccc3[nH]ccc31)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952857131 1059589900 /nfs/dbraw/zinc/58/99/00/1059589900.db2.gz KURFQHNQMMFUJV-LZDWAJIASA-N 1 0 702.857 3.159 50 0 KGAARO CCOC(=O)N1CCC([N@@H+]2C[C@@H]3NC(=O)CN(C)Cc4ccc(OC)c(c4)Oc4cccc(c4)CO[C@H]3C2)CC1 ZINC000952857242 1059590512 /nfs/dbraw/zinc/59/05/12/1059590512.db2.gz BIIHYQHTZRHWRA-LSYYVWMOSA-N 1 0 552.672 3.239 50 0 KGAARO O=C(C[NH+]1CCCCCC1)N1CC[C@@]23c4ccccc4N(CC(=O)NCCCOc4cccc(c4)[C@H]12)C3=O ZINC000952857433 1059591576 /nfs/dbraw/zinc/59/15/76/1059591576.db2.gz GXUSGSYELDLBLP-MFMCTBQISA-N 1 0 516.642 3.019 50 0 KGAARO COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)CCC3CC[NH+](C)CC3)C[C@@H]1OCc1cccc(c1)O2 ZINC000952857495 1059592025 /nfs/dbraw/zinc/59/20/25/1059592025.db2.gz VSXHFUBSHHMIOY-CONSDPRKSA-N 1 0 637.778 3.155 50 0 KGAARO C[NH+]1CCC(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(OCC5CC5)cc(c4)C(=O)NCCC(=O)N[C@H]3C2)CC1 ZINC000952857603 1059592787 /nfs/dbraw/zinc/59/27/87/1059592787.db2.gz ZXAXCYNKUUFWOL-XZWHSSHBSA-N 1 0 590.721 3.345 50 0 KGAARO COc1ccnc(C[N@@H+]2CC[C@@]34c5ccccc5N(CC(=O)NCCCOc5cccc(c5)[C@H]23)C4=O)c1OC ZINC000952857621 1059592570 /nfs/dbraw/zinc/59/25/70/1059592570.db2.gz RUDJRFNASMIQFT-MFMCTBQISA-N 1 0 528.609 3.229 50 0 KGAARO COc1ccc2cc1OCc1cn(nn1)CCC[N@H+](Cc1sccc1Cl)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952857789 1059593425 /nfs/dbraw/zinc/59/34/25/1059593425.db2.gz UTVGCPUPVOQSMI-AUUGNALLSA-N 1 0 704.294 3.393 50 0 KGAARO COc1ccc2cc1OCc1cn(nn1)CCC[N@H+](Cc1ccc(F)cc1Cl)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952857828 1059593676 /nfs/dbraw/zinc/59/36/76/1059593676.db2.gz PYZPPERDCFQZNL-RKYHASQBSA-N 1 0 716.255 3.471 50 0 KGAARO Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)C3([NH+]4CCCC4)CCCC3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952857870 1059593840 /nfs/dbraw/zinc/59/38/40/1059593840.db2.gz RKRLKBFCQPPAJC-XCZPVHLTSA-N 1 0 560.695 3.494 50 0 KGAARO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@@H+](Cc1ccc(OC(F)F)cc1)CCCNC(=O)CC2 ZINC000952858213 1059594298 /nfs/dbraw/zinc/59/42/98/1059594298.db2.gz ZOOKRQUXKAQLFJ-QFIPXVFZSA-N 1 0 604.695 3.373 50 0 KGAARO NC(=O)C1CC[NH+](CC(=O)N2CCc3cc4ccc3[C@H]2c2cccc(c2)OCCCNC(=O)c2cc(ccc2O)O4)CC1 ZINC000952858976 1059594906 /nfs/dbraw/zinc/59/49/06/1059594906.db2.gz LHWNLPXIKSQGLL-WJOKGBTCSA-N 1 0 584.673 3.368 50 0 KGAARO C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(Cc2cc(C[NH+]3CCCCC3)cs2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C ZINC000952859388 1059595572 /nfs/dbraw/zinc/59/55/72/1059595572.db2.gz UVJBREWYOZHYDH-QGLCMICJSA-N 1 0 711.933 3.449 50 0 KGAARO COCCN1CC(=O)N[C@H]2C[N@H+](CC3(C)CCOCC3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O ZINC000952859539 1059595470 /nfs/dbraw/zinc/59/54/70/1059595470.db2.gz YCJXOVMEFYHBKY-FIBWVYCGSA-N 1 0 595.737 3.411 50 0 KGAARO Cc1[nH+]c(CN2CCC3(Cc4cn(nn4)CCCOc4ccc(cc4)CCNC3=O)CC2)c2ccccn12 ZINC000952859662 1059596179 /nfs/dbraw/zinc/59/61/79/1059596179.db2.gz ZXCPUHMGOVYRSZ-UHFFFAOYSA-N 1 0 513.646 3.201 50 0 KGAARO CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1C[N@@H+](C3CCN(C(C)=O)CC3)CC[C@H]1OCc1cccc(c1)O2 ZINC000952861450 1059596072 /nfs/dbraw/zinc/59/60/72/1059596072.db2.gz AFXNNUPHIHSWEK-URLMMPGGSA-N 1 0 564.683 3.050 50 0 KGAARO COc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@H+](Cc1cc(C)c(C)cc1C)CCCNC2=O ZINC000952861570 1059596929 /nfs/dbraw/zinc/59/69/29/1059596929.db2.gz DISJQSUPGXJISB-DEOSSOPVSA-N 1 0 552.716 3.378 50 0 KGAARO CN1CC(=O)N[C@H]2CN(C(=O)CCC[NH+]3CCCC3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O ZINC000952861610 1059596793 /nfs/dbraw/zinc/59/67/93/1059596793.db2.gz FRGZCIDKLJEDDN-URLMMPGGSA-N 1 0 562.711 3.362 50 0 KGAARO CC(C)(C(=O)N1CC[C@@]23c4ccccc4N(CC(=O)NCCCOc4cccc(c4)[C@H]12)C3=O)[NH+]1CCCC1 ZINC000952861999 1059598652 /nfs/dbraw/zinc/59/86/52/1059598652.db2.gz HRGMCDGAIASRBA-FREGXXQWSA-N 1 0 516.642 3.018 50 0 KGAARO CCc1cc(N2C[C@@H]3NC(=O)CN(C)Cc4ccc(OC)c(c4)Oc4cccc(c4)CO[C@H]3C2)nc(N(C)C)[nH+]1 ZINC000952862015 1059598801 /nfs/dbraw/zinc/59/88/01/1059598801.db2.gz KHMPTMKEIQCTSO-IGKIAQTJSA-N 1 0 546.672 3.242 50 0 KGAARO CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CC[N@H+](Cc2cccc(-n3cccn3)c2)CCNC1=O ZINC000952862053 1059599449 /nfs/dbraw/zinc/59/94/49/1059599449.db2.gz IVHNZQXHOVOJAK-MUUNZHRXSA-N 1 0 588.688 3.001 50 0 KGAARO O=C1NCCCn2cc(nn2)CC2(CC[NH+](Cc3cnc(C4CCCCC4)nc3)CC2)C(=O)N[C@H]1Cc1ccccc1 ZINC000952862062 1059599541 /nfs/dbraw/zinc/59/95/41/1059599541.db2.gz JAMWPFZJNJTMNB-NDEPHWFRSA-N 1 0 570.742 3.188 50 0 KGAARO COCCN1CC(=O)N[C@H]2C[N@@H+](C(C)C)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O ZINC000952862143 1059600087 /nfs/dbraw/zinc/60/00/87/1059600087.db2.gz LZPGFLYDOFSAPP-IGKIAQTJSA-N 1 0 525.646 3.003 50 0 KGAARO COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CC[N@H+](CC=C(C)C)C[C@@H]1OCc1cccc(c1)O2 ZINC000952862161 1059600159 /nfs/dbraw/zinc/60/01/59/1059600159.db2.gz MFAXSNDTVXJGFP-NSOVKSMOSA-N 1 0 552.672 3.472 50 0 KGAARO CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1C[N@@H+](C3CCN(C(=O)c4cnccn4)CC3)CC[C@H]1OCc1cccc(c1)O2 ZINC000952862486 1059602905 /nfs/dbraw/zinc/60/29/05/1059602905.db2.gz AJKHYAILUCUSFM-IOWSJCHKSA-N 1 0 628.730 3.134 50 0 KGAARO O=C1NCCCn2cc(nn2)CC2(CC[NH+](Cc3ccc(F)cc3Cl)CC2)C(=O)N[C@H]1Cc1ccccc1 ZINC000952862561 1059604243 /nfs/dbraw/zinc/60/42/43/1059604243.db2.gz BGPLPROAFZLRJG-VWLOTQADSA-N 1 0 539.055 3.143 50 0 KGAARO C[NH+]1CCC(C(=O)N2CC[C@]34c5ccccc5N(Cc5cn(nn5)CCCOc5cccc(c5)[C@H]23)C4=O)CC1 ZINC000952862581 1059604220 /nfs/dbraw/zinc/60/42/20/1059604220.db2.gz BUYOYWWUPWDVCR-FIBWVYCGSA-N 1 0 526.641 3.161 50 0 KGAARO COCCN1CC(=O)N[C@H]2C[N@H+](CC3CC3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O ZINC000952862671 1059605097 /nfs/dbraw/zinc/60/50/97/1059605097.db2.gz CTSZVYJFFXZJPY-LSYYVWMOSA-N 1 0 537.657 3.004 50 0 KGAARO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@@H+](Cc1ccc(Cn3cccn3)cc1)CCCNC(=O)CC2 ZINC000952863046 1059608048 /nfs/dbraw/zinc/60/80/48/1059608048.db2.gz ATRSUSROOJWLCB-SANMLTNESA-N 1 0 618.779 3.017 50 0 KGAARO CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)C[NH+]3CCCCCC3)CC[C@H]1OCc1cccc(c1)O2 ZINC000952863397 1059612013 /nfs/dbraw/zinc/61/20/13/1059612013.db2.gz VTKRTLOXEJBTQP-URLMMPGGSA-N 1 0 578.710 3.442 50 0 KGAARO Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1C[N@H+](C3CCN(C(=O)c4ccccn4)CC3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952863427 1059611965 /nfs/dbraw/zinc/61/19/65/1059611965.db2.gz AIJFQHWJQOVWCM-JDXGNMNLSA-N 1 0 583.689 3.258 50 0 KGAARO CCCn1cc(C[NH+]2CCC3(Cc4cn(nn4)CCCOc4ccc(cc4)CCNC3=O)CC2)c(C)n1 ZINC000952863484 1059581231 /nfs/dbraw/zinc/58/12/31/1059581231.db2.gz WLXXZGHOADFBMO-UHFFFAOYSA-N 1 0 505.667 3.159 50 0 KGAARO COc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@H+](Cc1cccc(OCc3ccccn3)c1)CCCNC2=O ZINC000952863597 1059581733 /nfs/dbraw/zinc/58/17/33/1059581733.db2.gz CLJJNMADWWBFGH-VWLOTQADSA-N 1 0 617.747 3.427 50 0 KGAARO COCCN1CC(=O)N[C@H]2CN(C3CC[NH+](Cc4ccccc4)CC3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O ZINC000952863693 1059596905 /nfs/dbraw/zinc/59/69/05/1059596905.db2.gz RZBPLPYGTGXEKG-ACHIHNKUSA-N 1 0 599.732 3.326 50 0 KGAARO COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCC[NH+]3CCCCC3)C[C@@H]1NC(=O)CN(CCCO)C2=O ZINC000952863768 1059619652 /nfs/dbraw/zinc/61/96/52/1059619652.db2.gz GFBPYKHMWUAOCZ-VMPREFPWSA-N 1 0 622.763 3.194 50 0 KGAARO O=C1NCCc2ccc(cc2)OCCCn2cc(nn2)CC12CC[NH+](Cc1cnc(N3CCCC3)s1)CC2 ZINC000952863821 1059619668 /nfs/dbraw/zinc/61/96/68/1059619668.db2.gz VPIILHGIUQBCCK-UHFFFAOYSA-N 1 0 535.718 3.301 50 0 KGAARO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@@H+](CCCOc1ccc(F)cc1)CCCNC(=O)CC2 ZINC000952863828 1059620784 /nfs/dbraw/zinc/62/07/84/1059620784.db2.gz YQCAAKJPTBKTMP-DEOSSOPVSA-N 1 0 600.732 3.180 50 0 KGAARO CCCC(=O)N1CCC([N@@H+]2C[C@@H]3NC(=O)CN(CCOC)C(=O)CCc4ccc(OC)c(c4)Oc4cccc(c4)CO[C@H]3C2)CC1 ZINC000952863829 1059620905 /nfs/dbraw/zinc/62/09/05/1059620905.db2.gz VQGLKXJSLYJUIZ-NYDCQLBNSA-N 1 0 636.790 3.385 50 0 KGAARO COc1cc2ccc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@H+](C/C=C/c1ccc(F)cc1)CCCNC2=O ZINC000952863944 1059622054 /nfs/dbraw/zinc/62/20/54/1059622054.db2.gz JUNRLFFAIMQJQL-IMAOXBOFSA-N 1 0 554.663 3.105 50 0 KGAARO Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1C[N@H+](C3CSCCSC3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952863952 1059622025 /nfs/dbraw/zinc/62/20/25/1059622025.db2.gz JVNBZMMEBGGLDN-ZCYQVOJMSA-N 1 0 527.712 3.407 50 0 KGAARO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@@H+](Cc1nc3ccccc3s1)CCCNC(=O)CC2 ZINC000952863987 1059622683 /nfs/dbraw/zinc/62/26/83/1059622683.db2.gz 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ZINC000952864443 1059628313 /nfs/dbraw/zinc/62/83/13/1059628313.db2.gz HMROPVWWBVYEMV-WNJJXGMVSA-N 1 0 550.700 3.267 50 0 KGAARO COc1ccc2cc1Oc1cccc(c1)CO[C@H]1C[N@H+](C3CSCCSC3)C[C@@H]1NC(=O)CN(C)C2 ZINC000952864658 1059629433 /nfs/dbraw/zinc/62/94/33/1059629433.db2.gz KUDHDJPWSBJYBG-OZXSUGGESA-N 1 0 529.728 3.467 50 0 KGAARO CCN1CC(=O)N[C@H]2C[N@H+](CCCO)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O ZINC000952864839 1059630049 /nfs/dbraw/zinc/63/00/49/1059630049.db2.gz PXPFASMTWPKHDS-SVBPBHIXSA-N 1 0 525.646 3.200 50 0 KGAARO CNc1nc(N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)cc(C)[nH+]1 ZINC000952864939 1059631934 /nfs/dbraw/zinc/63/19/34/1059631934.db2.gz RNGOSEFTIBPRGG-IZZNHLLZSA-N 1 0 544.656 3.304 50 0 KGAARO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@@H+](Cc1ccc(SC)cc1)CCCNC(=O)CC2 ZINC000952864954 1059631853 /nfs/dbraw/zinc/63/18/53/1059631853.db2.gz SDKPXTUIXFAWEM-QHCPKHFHSA-N 1 0 584.783 3.494 50 0 KGAARO 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