smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC ZINC000000885931 551558145 /nfs/dbraw/zinc/55/81/45/551558145.db2.gz NJFQGHRGWLQVGK-IBGZPJMESA-N 1 1 529.642 1.356 40 0 KDABMO COc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC ZINC000000885933 551558085 /nfs/dbraw/zinc/55/80/85/551558085.db2.gz NJFQGHRGWLQVGK-LJQANCHMSA-N 1 1 529.642 1.356 40 0 KDABMO CCSc1ccc2c(cc1=O)[C@@H]([NH2+][C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000005203269 552494737 /nfs/dbraw/zinc/49/47/37/552494737.db2.gz GQVWLSDYJIVSGP-TZFNKICZSA-N 1 1 549.642 1.228 40 0 KDABMO CCSc1ccc2c(cc1=O)[C@@H]([NH2+][C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000005203270 552494725 /nfs/dbraw/zinc/49/47/25/552494725.db2.gz GQVWLSDYJIVSGP-JVCQUVHHSA-N 1 1 549.642 1.228 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 ZINC000006281138 552576986 /nfs/dbraw/zinc/57/69/86/552576986.db2.gz RPTWBTYEMCDHCI-VWLOTQADSA-N 1 1 536.637 1.988 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccncc3)n2)o1 ZINC000006281140 552576994 /nfs/dbraw/zinc/57/69/94/552576994.db2.gz PVRCOQSIWDVIPY-DHLKQENFSA-N 1 1 552.636 1.224 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccncc3)n2)o1 ZINC000006281141 552576992 /nfs/dbraw/zinc/57/69/92/552576992.db2.gz PVRCOQSIWDVIPY-RDGATRHJSA-N 1 1 552.636 1.224 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 ZINC000006281148 552576988 /nfs/dbraw/zinc/57/69/88/552576988.db2.gz RPTWBTYEMCDHCI-RUZDIDTESA-N 1 1 536.637 1.988 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccncc3)n2)o1 ZINC000006281149 552576969 /nfs/dbraw/zinc/57/69/69/552576969.db2.gz PVRCOQSIWDVIPY-WIOPSUGQSA-N 1 1 552.636 1.224 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccncc3)n2)o1 ZINC000006281150 552576966 /nfs/dbraw/zinc/57/69/66/552576966.db2.gz PVRCOQSIWDVIPY-RCZVLFRGSA-N 1 1 552.636 1.224 40 0 KDABMO C[C@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 ZINC000014943779 553521744 /nfs/dbraw/zinc/52/17/44/553521744.db2.gz RGAWAAOOJBIBGY-PCGHUGMXSA-N 1 1 508.962 1.538 40 0 KDABMO O=C(CN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCCC[N@H+]12)N1CCOCC1 ZINC000014944818 553521947 /nfs/dbraw/zinc/52/19/47/553521947.db2.gz FNNKSNDAVJMNBK-DBBYKEMSSA-N 1 1 514.582 1.761 40 0 KDABMO Cc1nc(C(N)=O)c(N)n1CC[NH+]1CCN(C(=O)CCCCCCCCCCN[C@H]2N=CNc3nc[nH]c32)CC1 ZINC000019329913 553613485 /nfs/dbraw/zinc/61/34/85/553613485.db2.gz KTULRZGHBYYTSL-SANMLTNESA-N 1 1 555.732 1.993 40 0 KDABMO Cc1nc(C(N)=O)c(N)n1CC[NH+]1CCN(C(=O)CCCCCCCCCCN[C@@H]2N=CNc3nc[nH]c32)CC1 ZINC000019329916 553613492 /nfs/dbraw/zinc/61/34/92/553613492.db2.gz KTULRZGHBYYTSL-AREMUKBSSA-N 1 1 555.732 1.993 40 0 KDABMO Cc1ccc(S(=O)(=O)NCCCN2CC[NH+](CCCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000019690776 553615403 /nfs/dbraw/zinc/61/54/03/553615403.db2.gz MLQFZSTUNPGXQZ-UHFFFAOYSA-N 1 1 508.710 1.958 40 0 KDABMO O=c1[nH]c2cc3c(cc2cc1CN(CCC[NH+]1CCOCC1)C(=S)NC[C@@H]1CCCO1)OCCO3 ZINC000019940544 553639513 /nfs/dbraw/zinc/63/95/13/553639513.db2.gz CEELTZKPWBRHFH-FQEVSTJZSA-N 1 1 502.637 1.877 40 0 KDABMO O=c1[nH]c2cc3c(cc2cc1CN(CCC[NH+]1CCOCC1)C(=S)NC[C@H]1CCCO1)OCCO3 ZINC000019940545 553639392 /nfs/dbraw/zinc/63/93/92/553639392.db2.gz CEELTZKPWBRHFH-HXUWFJFHSA-N 1 1 502.637 1.877 40 0 KDABMO O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)NCCC[NH+]1CCOCC1)OCCO3 ZINC000019940548 553639432 /nfs/dbraw/zinc/63/94/32/553639432.db2.gz MJTNSMJZRYJPGX-FQEVSTJZSA-N 1 1 502.637 1.877 40 0 KDABMO O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NCCC[NH+]1CCOCC1)OCCO3 ZINC000019940549 553639394 /nfs/dbraw/zinc/63/93/94/553639394.db2.gz MJTNSMJZRYJPGX-HXUWFJFHSA-N 1 1 502.637 1.877 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 ZINC000019941078 553642484 /nfs/dbraw/zinc/64/24/84/553642484.db2.gz NFMUBSTUHRVEOY-HSZRJFAPSA-N 1 1 524.626 1.843 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 ZINC000019941079 553642499 /nfs/dbraw/zinc/64/24/99/553642499.db2.gz NFMUBSTUHRVEOY-QHCPKHFHSA-N 1 1 524.626 1.843 40 0 KDABMO COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019973392 553652603 /nfs/dbraw/zinc/65/26/03/553652603.db2.gz VIMOYCLPGNMGEO-DEOSSOPVSA-N 1 1 503.563 1.797 40 0 KDABMO COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019973393 553652590 /nfs/dbraw/zinc/65/25/90/553652590.db2.gz VIMOYCLPGNMGEO-XMMPIXPASA-N 1 1 503.563 1.797 40 0 KDABMO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CC[NH+](C)CC2)cc1 ZINC000020080676 553679499 /nfs/dbraw/zinc/67/94/99/553679499.db2.gz SKKPYIDQKRKDHI-DEOSSOPVSA-N 1 1 505.579 1.926 40 0 KDABMO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CC[NH+](C)CC2)cc1 ZINC000020080679 553679518 /nfs/dbraw/zinc/67/95/18/553679518.db2.gz SKKPYIDQKRKDHI-XMMPIXPASA-N 1 1 505.579 1.926 40 0 KDABMO CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000020081870 553680587 /nfs/dbraw/zinc/68/05/87/553680587.db2.gz AYGBCXMHWYOOGQ-QHCPKHFHSA-N 1 1 511.627 1.817 40 0 KDABMO CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000020081873 553680582 /nfs/dbraw/zinc/68/05/82/553680582.db2.gz AYGBCXMHWYOOGQ-HSZRJFAPSA-N 1 1 511.627 1.817 40 0 KDABMO COc1cc2cc(CN(CCC[NH+]3CCOCC3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1OC ZINC000020109364 553692666 /nfs/dbraw/zinc/69/26/66/553692666.db2.gz DCBKHFLPCHGXLV-UHFFFAOYSA-N 1 1 523.594 1.898 40 0 KDABMO O=c1[nH]c2cc3c(cc2cc1CN(CCC[NH+]1CCOCC1)Cc1nnnn1C[C@@H]1CCCO1)OCO3 ZINC000020109427 553692871 /nfs/dbraw/zinc/69/28/71/553692871.db2.gz SSMHBCNOIMBRRF-FQEVSTJZSA-N 1 1 511.583 1.147 40 0 KDABMO O=c1[nH]c2cc3c(cc2cc1CN(CCC[NH+]1CCOCC1)Cc1nnnn1C[C@H]1CCCO1)OCO3 ZINC000020109428 553692883 /nfs/dbraw/zinc/69/28/83/553692883.db2.gz SSMHBCNOIMBRRF-HXUWFJFHSA-N 1 1 511.583 1.147 40 0 KDABMO CN1C(=O)C(Cc2ccc3c(c2)OCO3)(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C1=S ZINC000020112016 553694232 /nfs/dbraw/zinc/69/42/32/553694232.db2.gz OWXRIQCFUZEGMS-MSOLQXFVSA-N 1 1 508.600 1.441 40 0 KDABMO 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)c(OC)c1 ZINC000020112910 553694845 /nfs/dbraw/zinc/69/48/45/553694845.db2.gz NPQREWVOCRVFGJ-MJGOQNOKSA-N 1 1 508.575 1.564 40 0 KDABMO CN1CC[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1 ZINC000020495543 553667638 /nfs/dbraw/zinc/66/76/38/553667638.db2.gz ATXCGLZPOYICHB-UHFFFAOYSA-N 1 1 501.491 1.745 40 0 KDABMO O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Br)cc1 ZINC000020676907 553687353 /nfs/dbraw/zinc/68/73/53/553687353.db2.gz WDBRCXCBJKFRIU-QFIPXVFZSA-N 1 1 528.451 1.923 40 0 KDABMO O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Br)cc1 ZINC000020676913 553687421 /nfs/dbraw/zinc/68/74/21/553687421.db2.gz WDBRCXCBJKFRIU-JOCHJYFZSA-N 1 1 528.451 1.923 40 0 KDABMO CN1CC[NH+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CC1 ZINC000022521652 553744245 /nfs/dbraw/zinc/74/42/45/553744245.db2.gz GKLKBPNBGYKLQB-UHFFFAOYSA-N 1 1 501.491 1.745 40 0 KDABMO CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CC[NH+](CCCNS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000022585420 553747630 /nfs/dbraw/zinc/74/76/30/553747630.db2.gz ZSGSQSAKYJHOTJ-UHFFFAOYSA-N 1 1 594.760 1.258 40 0 KDABMO COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000022609768 553748166 /nfs/dbraw/zinc/74/81/66/553748166.db2.gz FKRGCZICQRPVQW-QHCPKHFHSA-N 1 1 509.607 1.177 40 0 KDABMO COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000022609772 553748191 /nfs/dbraw/zinc/74/81/91/553748191.db2.gz FKRGCZICQRPVQW-HSZRJFAPSA-N 1 1 509.607 1.177 40 0 KDABMO CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022609881 553748147 /nfs/dbraw/zinc/74/81/47/553748147.db2.gz KJSSOIPWAAPPJS-DEOSSOPVSA-N 1 1 521.618 1.337 40 0 KDABMO CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022609885 553748195 /nfs/dbraw/zinc/74/81/95/553748195.db2.gz KJSSOIPWAAPPJS-XMMPIXPASA-N 1 1 521.618 1.337 40 0 KDABMO CC[C@]1(OC(=O)CN2CC[NH+](CCO)CC2)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2cc1C3 ZINC000022796956 553751151 /nfs/dbraw/zinc/75/11/51/553751151.db2.gz JVRWLYWKAJTQFS-MUUNZHRXSA-N 1 1 518.570 1.240 40 0 KDABMO COc1ccc(OC)c(N(CC(=O)NCCC[NH+]2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000022829531 553754386 /nfs/dbraw/zinc/75/43/86/553754386.db2.gz RDYASOILULHPBU-UHFFFAOYSA-N 1 1 504.653 1.961 40 0 KDABMO COc1ccc(N(CC(=O)NCCC[NH+]2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000022829535 553754500 /nfs/dbraw/zinc/75/45/00/553754500.db2.gz VBBVYNJLYWBXRF-UHFFFAOYSA-N 1 1 504.653 1.961 40 0 KDABMO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCN(C)CC2)c2ccc(F)cc2)cc1OC ZINC000022829725 553754351 /nfs/dbraw/zinc/75/43/51/553754351.db2.gz RYOBTJBRJDUEGE-UHFFFAOYSA-N 1 1 508.616 1.792 40 0 KDABMO CC[C@@]1(OC(=O)CN2CC[NH+](CCO)CC2)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2cc1C3 ZINC000022858900 553761942 /nfs/dbraw/zinc/76/19/42/553761942.db2.gz JVRWLYWKAJTQFS-NDEPHWFRSA-N 1 1 518.570 1.240 40 0 KDABMO COc1ccc(N(CC(=O)NCCC[NH+]2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000022933434 553767756 /nfs/dbraw/zinc/76/77/56/553767756.db2.gz ILXDGILHYFITLD-UHFFFAOYSA-N 1 1 504.653 1.961 40 0 KDABMO CN1CC[NH+](CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000022933852 553767688 /nfs/dbraw/zinc/76/76/88/553767688.db2.gz KGQJFKIYYUCMBW-UHFFFAOYSA-N 1 1 506.600 1.546 40 0 KDABMO COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCN(C)CC2)c2ccc(C)cc2)cc1OC ZINC000022934790 553767720 /nfs/dbraw/zinc/76/77/20/553767720.db2.gz MIEHOALDUWGBTL-UHFFFAOYSA-N 1 1 504.653 1.961 40 0 KDABMO CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@@H]([NH3+])C(=O)OCC ZINC000026387428 553818279 /nfs/dbraw/zinc/81/82/79/553818279.db2.gz PYPKSBBTQSNXLR-CVEARBPZSA-N 1 1 577.454 1.333 40 0 KDABMO CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14 ZINC000029748943 553850490 /nfs/dbraw/zinc/85/04/90/553850490.db2.gz NNDHDYDFEDRMGH-IUQDZDMUSA-N 1 1 586.726 1.718 40 0 in-vitro KDABMO CC[N@H+]1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@@H]5[C@H]2OC)[C@@H]14 ZINC000030726628 553855727 /nfs/dbraw/zinc/85/57/27/553855727.db2.gz DTTPWCNKTMQMTE-TYNNPWLESA-N 1 1 507.624 1.350 40 0 biogenic,in-vitro KDABMO O=C(CN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]1CCCC[N@H+]12)N1CCOCC1 ZINC000033821718 553974397 /nfs/dbraw/zinc/97/43/97/553974397.db2.gz FNNKSNDAVJMNBK-KIZPDCLMSA-N 1 1 514.582 1.761 40 0 KDABMO COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCN(c4ccccn4)CC2)[N@H+]3C)cc1 ZINC000035442490 554054869 /nfs/dbraw/zinc/05/48/69/554054869.db2.gz VLARLUFCBZMUML-LLGBQNBKSA-N 1 1 506.651 1.592 40 0 biogenic,in-vitro KDABMO CN1CCN(C(=O)Cc2nnc3sc(-c4ccc(CC(=O)N5CC[NH+](C)CC5)c(Cl)c4)nn23)CC1 ZINC000041126988 554295623 /nfs/dbraw/zinc/29/56/23/554295623.db2.gz PZEQBRCMNVJPID-UHFFFAOYSA-N 1 1 517.059 1.139 40 0 KDABMO CC[N@H+]1C[C@]2(OC(=O)c3ccccc3N)CC[C@H](OC)[C@]34[C@H]1[C@H](C[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC ZINC000042834094 554296849 /nfs/dbraw/zinc/29/68/49/554296849.db2.gz VSUODASNSRJNCP-FPKFFUFFSA-N 1 1 542.673 1.845 40 0 biogenic,in-vitro KDABMO COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]31)[C@H]4[N@@H+](C)C2)[C@@H](O)[C@@H]6OC ZINC000049792015 554326224 /nfs/dbraw/zinc/32/62/24/554326224.db2.gz FIDOCHXHMJHKRW-FBYRGYIKSA-N 1 1 615.720 1.287 40 0 biogenic,in-vitro KDABMO C[N@H+]1C[C@@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000057681181 554364433 /nfs/dbraw/zinc/36/44/33/554364433.db2.gz XCGSFFUVFURLIX-RXNMCMJSSA-N 1 1 581.673 1.991 40 0 in-vitro KDABMO C[N@H+]1C[C@@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000057681183 554364671 /nfs/dbraw/zinc/36/46/71/554364671.db2.gz XCGSFFUVFURLIX-GWOROFTFSA-N 1 1 581.673 1.991 40 0 in-vitro KDABMO COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870827 1066416238 /nfs/dbraw/zinc/41/62/38/1066416238.db2.gz ZTDVFYLELOANIE-USWKJHDZSA-N 1 1 512.676 1.965 40 0 biogenic,in-vitro KDABMO OC[C@@H]1O[C@H](CN(Cc2ccccn2)Cc2ccccn2)[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)[C@@H]1O ZINC000067890387 291730138 /nfs/dbraw/zinc/73/01/38/291730138.db2.gz CFTAATOEXPFXBH-WXIAYYLYSA-N 1 1 507.610 1.929 40 0 biogenic,in-vitro KDABMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@]4(OC(C)=O)C[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000067924193 554538157 /nfs/dbraw/zinc/53/81/57/554538157.db2.gz LLEMSCWAKNQHHA-IWXJPZPUSA-N 1 1 659.773 1.686 40 0 biogenic,in-vitro KDABMO COc1ccc(CC2(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=S)N(C)C2=O)c(OC)c1OC ZINC000070670033 553600034 /nfs/dbraw/zinc/60/00/34/553600034.db2.gz UZZQNHQHEZLKKC-MJGOQNOKSA-N 1 1 554.669 1.738 40 0 KDABMO C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131390 553642804 /nfs/dbraw/zinc/64/28/04/553642804.db2.gz AHRNWGXNCFKOII-URLNXVRLSA-N 1 1 599.688 1.400 40 0 in-vitro KDABMO C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131391 553642839 /nfs/dbraw/zinc/64/28/39/553642839.db2.gz AHRNWGXNCFKOII-QABMWQEJSA-N 1 1 599.688 1.400 40 0 in-vitro KDABMO C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131392 553642826 /nfs/dbraw/zinc/64/28/26/553642826.db2.gz AHRNWGXNCFKOII-HCXKXQSCSA-N 1 1 599.688 1.400 40 0 in-vitro KDABMO C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CC[C@@H](O)N4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072131393 553642776 /nfs/dbraw/zinc/64/27/76/553642776.db2.gz AHRNWGXNCFKOII-ZRWQJYFDSA-N 1 1 599.688 1.400 40 0 in-vitro KDABMO COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]31)[C@H]4[N@@H+](C)C2)[C@@H](O)[C@H]6OC ZINC000077301157 553661060 /nfs/dbraw/zinc/66/10/60/553661060.db2.gz FIDOCHXHMJHKRW-GKVQVCCJSA-N 1 1 615.720 1.287 40 0 KDABMO CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H](OC(C)=O)[C@@]2(O)O[C@@]32C[C@H]3[C@@H]4C[N@@H+]5C[C@@H](C)CC[C@H]5[C@@](C)(O)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@H]12 ZINC000079214498 553670755 /nfs/dbraw/zinc/67/07/55/553670755.db2.gz KDOHXSPHEMVVCM-QPTTVRMHSA-N 1 1 677.788 1.469 40 0 KDABMO C[C@H]1CC[C@@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000079214513 553670733 /nfs/dbraw/zinc/67/07/33/553670733.db2.gz DHQFYEJMFMYGCV-VRSJZOOHSA-N 1 1 591.786 1.711 40 0 biogenic KDABMO C[C@H]1CC[C@@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000079216635 553670777 /nfs/dbraw/zinc/67/07/77/553670777.db2.gz DHQFYEJMFMYGCV-OXAGXVSUSA-N 1 1 591.786 1.711 40 0 biogenic KDABMO COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]31)[C@H]4[N@@H+](C)C2)[C@@H](O)[C@H]6OC ZINC000084669361 553677970 /nfs/dbraw/zinc/67/79/70/553677970.db2.gz FIDOCHXHMJHKRW-WXCXSEINSA-N 1 1 615.720 1.287 40 0 biogenic KDABMO CC[N@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@@H]32)[C@@H]14)[C@@H](O)[C@@H]6OC ZINC000084705226 553677998 /nfs/dbraw/zinc/67/79/98/553677998.db2.gz PHASMOUKYDUAOZ-YNOWHOKFSA-N 1 1 629.747 1.677 40 0 biogenic,in-vitro KDABMO CC[N@H+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](OC(C)=O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 ZINC000085340884 553678300 /nfs/dbraw/zinc/67/83/00/553678300.db2.gz HRNMOJZLZGYPOJ-BJWNYVHPSA-N 1 1 521.651 1.644 40 0 biogenic,in-vitro KDABMO CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@H]1OC(=O)[C@@H](C[NH+]3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@@H]2O ZINC000085341025 553678564 /nfs/dbraw/zinc/67/85/64/553678564.db2.gz OODLPYNTTOEQHX-QNJNWKCXSA-N 1 1 556.656 1.893 40 0 biogenic,in-vitro KDABMO CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@@H](C)C[C@H]1OC(=O)[C@@H](C[NH+]3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@@H]2O ZINC000085341028 553678504 /nfs/dbraw/zinc/67/85/04/553678504.db2.gz OODLPYNTTOEQHX-BHTBUMRWSA-N 1 1 556.656 1.893 40 0 biogenic,in-vitro KDABMO CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[NH+]3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@@H]2O ZINC000085341031 553678507 /nfs/dbraw/zinc/67/85/07/553678507.db2.gz OODLPYNTTOEQHX-CIGNJYNVSA-N 1 1 556.656 1.893 40 0 biogenic,in-vitro KDABMO CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@@H](C)C[C@@H]1OC(=O)[C@@H](C[NH+]3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@@H]2O ZINC000085341033 553678579 /nfs/dbraw/zinc/67/85/79/553678579.db2.gz OODLPYNTTOEQHX-LNCKOTGFSA-N 1 1 556.656 1.893 40 0 biogenic,in-vitro KDABMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)C[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000085508937 553682536 /nfs/dbraw/zinc/68/25/36/553682536.db2.gz PHDZNMWTZQPAEW-IOZYTHHVSA-N 1 1 629.747 1.677 40 0 biogenic,in-vitro KDABMO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H]([NH2+][C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)CC2 ZINC000095848794 553713881 /nfs/dbraw/zinc/71/38/81/553713881.db2.gz AQHVYUQJVBQVPK-KMWSJOIXSA-N 1 1 505.589 1.477 40 0 KDABMO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([NH2+][C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)CC2 ZINC000095848795 553713874 /nfs/dbraw/zinc/71/38/74/553713874.db2.gz AQHVYUQJVBQVPK-SKRCNBSASA-N 1 1 505.589 1.477 40 0 KDABMO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H]([NH2+][C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)CC2 ZINC000095848797 553713913 /nfs/dbraw/zinc/71/39/13/553713913.db2.gz AQHVYUQJVBQVPK-HLYSLKJXSA-N 1 1 505.589 1.477 40 0 KDABMO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([NH2+][C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)CC2 ZINC000095848798 553713939 /nfs/dbraw/zinc/71/39/39/553713939.db2.gz AQHVYUQJVBQVPK-SVDVCUKXSA-N 1 1 505.589 1.477 40 0 KDABMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2OC(C)=O ZINC000095859735 553714166 /nfs/dbraw/zinc/71/41/66/553714166.db2.gz RIPYIJVYDYCPKW-NNSXUSQFSA-N 1 1 687.783 1.219 40 0 biogenic,in-vitro KDABMO Cc1cn2c(nc3c2c(=O)n(Cc2ccc(Br)cc2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000096306504 553749102 /nfs/dbraw/zinc/74/91/02/553749102.db2.gz AQUZSXLWSWGRCK-UHFFFAOYSA-N 1 1 501.385 1.601 40 0 KDABMO C[C@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 ZINC000098006322 554061422 /nfs/dbraw/zinc/06/14/22/554061422.db2.gz KOHRSPITWOPBEG-PCGHUGMXSA-N 1 1 553.413 1.647 40 0 KDABMO COc1ccc(OC)c(N(CC(=O)NCCC[NH+]2CCN(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000100082157 554207237 /nfs/dbraw/zinc/20/72/37/554207237.db2.gz ONJKEIYDBSLJPA-UHFFFAOYSA-N 1 1 550.678 1.670 40 0 KDABMO C[C@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 ZINC000100162557 554235632 /nfs/dbraw/zinc/23/56/32/554235632.db2.gz KOHRSPITWOPBEG-RUOFAYGQSA-N 1 1 553.413 1.647 40 0 KDABMO C[C@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000100185107 554242539 /nfs/dbraw/zinc/24/25/39/554242539.db2.gz RGAWAAOOJBIBGY-RUOFAYGQSA-N 1 1 508.962 1.538 40 0 KDABMO O=C(CN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@@H]1CCCC[N@H+]12)N1CCOCC1 ZINC000100201859 554246977 /nfs/dbraw/zinc/24/69/77/554246977.db2.gz FNNKSNDAVJMNBK-WQVVOCBYSA-N 1 1 514.582 1.761 40 0 KDABMO O=C(CN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCC[N@H+]12)N1CCOCC1 ZINC000100201865 554247011 /nfs/dbraw/zinc/24/70/11/554247011.db2.gz FNNKSNDAVJMNBK-ZTFZWQTPSA-N 1 1 514.582 1.761 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1 ZINC000100277295 554275017 /nfs/dbraw/zinc/27/50/17/554275017.db2.gz CVOKLYCZQMLUER-OZXSUGGESA-N 1 1 569.638 1.968 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1 ZINC000100277297 554274976 /nfs/dbraw/zinc/27/49/76/554274976.db2.gz CVOKLYCZQMLUER-JYFHCDHNSA-N 1 1 569.638 1.968 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1 ZINC000100277302 554275004 /nfs/dbraw/zinc/27/50/04/554275004.db2.gz CVOKLYCZQMLUER-BVAGGSTKSA-N 1 1 569.638 1.968 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1 ZINC000100277305 554274962 /nfs/dbraw/zinc/27/49/62/554274962.db2.gz CVOKLYCZQMLUER-ZEQKJWHPSA-N 1 1 569.638 1.968 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(O)cc3)n2)o1 ZINC000100290862 554284244 /nfs/dbraw/zinc/28/42/44/554284244.db2.gz YKLCRQYTCZYFCM-OZXSUGGESA-N 1 1 567.647 1.535 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(O)cc3)n2)o1 ZINC000100290865 554284288 /nfs/dbraw/zinc/28/42/88/554284288.db2.gz YKLCRQYTCZYFCM-JYFHCDHNSA-N 1 1 567.647 1.535 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(O)cc3)n2)o1 ZINC000100290867 554284299 /nfs/dbraw/zinc/28/42/99/554284299.db2.gz YKLCRQYTCZYFCM-BVAGGSTKSA-N 1 1 567.647 1.535 40 0 KDABMO Cc1ccc(-c2nnn(CC(=O)N(CCC[NH+]3CCOCC3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(O)cc3)n2)o1 ZINC000100290872 554284215 /nfs/dbraw/zinc/28/42/15/554284215.db2.gz YKLCRQYTCZYFCM-ZEQKJWHPSA-N 1 1 567.647 1.535 40 0 KDABMO CCC[C@@H]1C[C@H](C(=O)N[C@@]2([C@@H](C)OC(C)=O)O[C@@H](SC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[N@@H+](C)C1 ZINC000100639948 554435805 /nfs/dbraw/zinc/43/58/05/554435805.db2.gz DARVXQDVSMWTSV-CAJGBVIJSA-N 1 1 560.666 1.385 40 0 KDABMO CCC[C@H]1C[C@H](C(=O)N[C@@]2([C@@H](C)OC(C)=O)O[C@@H](SC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[N@@H+](C)C1 ZINC000100639950 554435789 /nfs/dbraw/zinc/43/57/89/554435789.db2.gz DARVXQDVSMWTSV-GWLPHXNUSA-N 1 1 560.666 1.385 40 0 KDABMO CCC[C@@H]1C[C@@H](C(=O)N[C@@]2([C@@H](C)OC(C)=O)O[C@@H](SC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[N@@H+](C)C1 ZINC000100639952 554435781 /nfs/dbraw/zinc/43/57/81/554435781.db2.gz DARVXQDVSMWTSV-CYYHFLSBSA-N 1 1 560.666 1.385 40 0 KDABMO CCC[C@H]1C[C@@H](C(=O)N[C@@]2([C@@H](C)OC(C)=O)O[C@@H](SC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[N@@H+](C)C1 ZINC000100639954 554435798 /nfs/dbraw/zinc/43/57/98/554435798.db2.gz DARVXQDVSMWTSV-RDGTVTEVSA-N 1 1 560.666 1.385 40 0 KDABMO CCSc1ccc2c(cc1=O)[C@H]([NH2+][C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000104155483 571375604 /nfs/dbraw/zinc/37/56/04/571375604.db2.gz GQVWLSDYJIVSGP-MZSWWZDSSA-N 1 1 549.642 1.228 40 0 KDABMO CCSc1ccc2c(cc1=O)[C@H]([NH2+][C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000104155489 571375542 /nfs/dbraw/zinc/37/55/42/571375542.db2.gz GQVWLSDYJIVSGP-HTQKLSCPSA-N 1 1 549.642 1.228 40 0 KDABMO COc1cccc(C[N@H+]2C[C@@H](O)CNS(=O)(=O)c3ccc(-c4cccnc4)cc3OC[C@]3(C[C@@H](O)[C@@H](O)C3)C2)c1 ZINC000108318047 1066437605 /nfs/dbraw/zinc/43/76/05/1066437605.db2.gz XQHRZACZWSXJIN-PVUQUFGYSA-N 1 1 569.680 1.793 40 0 KDABMO COc1cccc(C[N@@H+]2C[C@@H](O)CNS(=O)(=O)c3ccc(-c4cccnc4)cc3OC[C@]3(C[C@@H](O)[C@@H](O)C3)C2)c1 ZINC000108318047 1066437597 /nfs/dbraw/zinc/43/75/97/1066437597.db2.gz XQHRZACZWSXJIN-PVUQUFGYSA-N 1 1 569.680 1.793 40 0 KDABMO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2ccc(OC(F)(F)F)cc2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000108318177 571423279 /nfs/dbraw/zinc/42/32/79/571423279.db2.gz JPQFXFFFOBZBPY-YPIYEQTHSA-N 1 1 546.564 1.621 40 0 KDABMO O=S1(=O)NC[C@H](O)C[N@H+](Cc2ccc(OC(F)(F)F)cc2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000108318177 571423277 /nfs/dbraw/zinc/42/32/77/571423277.db2.gz JPQFXFFFOBZBPY-YPIYEQTHSA-N 1 1 546.564 1.621 40 0 KDABMO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2ccccc2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21 ZINC000108318231 571423376 /nfs/dbraw/zinc/42/33/76/571423376.db2.gz XKDSKHKZYQQABA-WWQFTLRMSA-N 1 1 539.654 1.784 40 0 KDABMO O=S1(=O)NC[C@H](O)C[N@H+](Cc2ccccc2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21 ZINC000108318231 571423375 /nfs/dbraw/zinc/42/33/75/571423375.db2.gz XKDSKHKZYQQABA-WWQFTLRMSA-N 1 1 539.654 1.784 40 0 KDABMO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2ccccc2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21 ZINC000108318247 571423379 /nfs/dbraw/zinc/42/33/79/571423379.db2.gz XKDSKHKZYQQABA-CDILPITASA-N 1 1 539.654 1.784 40 0 KDABMO O=S1(=O)NC[C@H](O)C[N@H+](Cc2ccccc2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21 ZINC000108318247 571423378 /nfs/dbraw/zinc/42/33/78/571423378.db2.gz XKDSKHKZYQQABA-CDILPITASA-N 1 1 539.654 1.784 40 0 KDABMO CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399475 571477729 /nfs/dbraw/zinc/47/77/29/571477729.db2.gz JOURHOHBSOYHNQ-KOMPESINSA-N 1 1 788.947 1.276 40 0 KDABMO CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399479 571477657 /nfs/dbraw/zinc/47/76/57/571477657.db2.gz JOURHOHBSOYHNQ-BBRRUDOUSA-N 1 1 788.947 1.276 40 0 KDABMO CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399484 571477678 /nfs/dbraw/zinc/47/76/78/571477678.db2.gz JOURHOHBSOYHNQ-XUAMWYSOSA-N 1 1 788.947 1.276 40 0 KDABMO CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000150399490 571477635 /nfs/dbraw/zinc/47/76/35/571477635.db2.gz JOURHOHBSOYHNQ-DHWKRYHTSA-N 1 1 788.947 1.276 40 0 KDABMO CC(Cn1c2c(nc1N1CCN(Cc3ccccc3)CC1)n(C)c(=O)[nH]c2=O)Cn1c2c(nc1N1CC[NH+](Cc3ccccc3)CC1)n(C)c(=O)[nH]c2=O ZINC000157199175 571529403 /nfs/dbraw/zinc/52/94/03/571529403.db2.gz WQRNORSFILUUTE-UHFFFAOYSA-N 1 1 734.866 1.141 40 0 KDABMO COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000224587658 571581180 /nfs/dbraw/zinc/58/11/80/571581180.db2.gz RXNFCISJVBRHKC-UHFFFAOYSA-N 1 1 517.648 1.797 40 0 KDABMO COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1cccc(C[NH+]2CCOCC2)c1 ZINC000224754231 571614113 /nfs/dbraw/zinc/61/41/13/571614113.db2.gz PPNMPGNLBZWWFQ-UHFFFAOYSA-N 1 1 517.648 1.797 40 0 KDABMO COc1ccc(C[NH+]2CC3(C2)C(=O)N(CCCN2CCCC2=O)C(=O)[C@@H]2C[C@@H](O)CN23)c2ccccc12 ZINC000225392935 560043778 /nfs/dbraw/zinc/04/37/78/560043778.db2.gz KJLGKECYSUHRDA-OFNKIYASSA-N 1 1 506.603 1.219 40 0 biogenic,in-vitro KDABMO O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000225444289 571815542 /nfs/dbraw/zinc/81/55/42/571815542.db2.gz BZONFBIOSFTCRY-NRTHNPGXSA-N 1 1 628.664 1.024 40 0 KDABMO O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225444730 571816119 /nfs/dbraw/zinc/81/61/19/571816119.db2.gz LMKLUMXIOJMFMU-HDWXRUPBSA-N 1 1 606.711 1.027 40 0 KDABMO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2cc3ccccc3o2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000225446583 571818442 /nfs/dbraw/zinc/81/84/42/571818442.db2.gz NUGDHLRFGRBTSF-KNDQPZNBSA-N 1 1 502.589 1.469 40 0 KDABMO O=S1(=O)NC[C@H](O)C[N@H+](Cc2cc3ccccc3o2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000225446583 571818438 /nfs/dbraw/zinc/81/84/38/571818438.db2.gz NUGDHLRFGRBTSF-KNDQPZNBSA-N 1 1 502.589 1.469 40 0 KDABMO O=C([C@H]1O[C@H](CC[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)CC[C@@H]1O)N1CCN(c2ccccc2)CC1 ZINC000225462130 560043581 /nfs/dbraw/zinc/04/35/81/560043581.db2.gz UGIMQSSUWDPOJI-HNVWNUGQSA-N 1 1 506.647 1.915 40 0 biogenic,in-vitro KDABMO C[C@H]1CC[C@@H]2[N@H+](C[C@@H]3[C@@H]4C[C@H]5[C@@H](CC(=O)[C@H]6C[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)[C@@H]4CC[C@H]3[C@]2(C)O)C1 ZINC000242463689 572197430 /nfs/dbraw/zinc/19/74/30/572197430.db2.gz DHQFYEJMFMYGCV-QNZHIQFVSA-N 1 1 591.786 1.711 40 0 KDABMO C[C@H]1CC[C@@H]2[N@H+](C[C@@H]3[C@@H]4C[C@H]5[C@@H](CC(=O)[C@H]6C[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)[C@@H]4CC[C@H]3[C@]2(C)O)C1 ZINC000242463692 572197374 /nfs/dbraw/zinc/19/73/74/572197374.db2.gz DHQFYEJMFMYGCV-RGBOLSRASA-N 1 1 591.786 1.711 40 0 KDABMO CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[NH+]3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@H]2OC(C)=O ZINC000253393392 560039756 /nfs/dbraw/zinc/03/97/56/560039756.db2.gz POYYGIAOXNFMAN-KMARWIFPSA-N 1 1 556.656 1.893 40 0 biogenic,in-vitro KDABMO CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[NH+]3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@@H]2OC(C)=O ZINC000253393393 291451168 /nfs/dbraw/zinc/45/11/68/291451168.db2.gz POYYGIAOXNFMAN-SCGXBWATSA-N 1 1 556.656 1.893 40 0 biogenic,in-vitro KDABMO CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](C[NH+]3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@H]2OC(C)=O ZINC000253393394 560039776 /nfs/dbraw/zinc/03/97/76/560039776.db2.gz POYYGIAOXNFMAN-WTVNJUOVSA-N 1 1 556.656 1.893 40 0 biogenic,in-vitro KDABMO CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](C[NH+]3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@@H]2OC(C)=O ZINC000253393395 291451188 /nfs/dbraw/zinc/45/11/88/291451188.db2.gz POYYGIAOXNFMAN-YAXSKAOUSA-N 1 1 556.656 1.893 40 0 biogenic,in-vitro KDABMO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@@H+](CC5CC5)CCN4C3=O)O2)cn1 ZINC000253394384 572283772 /nfs/dbraw/zinc/28/37/72/572283772.db2.gz BAAMXGQSLNDJHN-FNFLUXIASA-N 1 1 523.634 1.431 40 0 KDABMO CC(=O)N1CCC([N@@H+]2CCN3C(=O)c4ccc(-c5cnn(C)c5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 ZINC000253394459 572283786 /nfs/dbraw/zinc/28/37/86/572283786.db2.gz BASSZYHYQMMQTK-KEQINOFFSA-N 1 1 594.713 1.032 40 0 KDABMO CC(=O)N1CCC([N@H+]2CCN3C(=O)c4ccc(-c5cnn(C)c5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 ZINC000253394459 572283785 /nfs/dbraw/zinc/28/37/85/572283785.db2.gz BASSZYHYQMMQTK-KEQINOFFSA-N 1 1 594.713 1.032 40 0 KDABMO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@H+](C5CCCC5)CCN4C3=O)O2)cn1 ZINC000253394466 572283761 /nfs/dbraw/zinc/28/37/61/572283761.db2.gz BAYHMBKGJJBNQP-WVAUJHLCSA-N 1 1 537.661 1.963 40 0 KDABMO CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](C(C)C)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253395746 572283885 /nfs/dbraw/zinc/28/38/85/572283885.db2.gz CKNVUQKGMKSKBA-AYEXWZOKSA-N 1 1 515.655 1.744 40 0 KDABMO CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](C(C)C)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253395746 572283884 /nfs/dbraw/zinc/28/38/84/572283884.db2.gz CKNVUQKGMKSKBA-AYEXWZOKSA-N 1 1 515.655 1.744 40 0 KDABMO COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CC[N@H+](C5CCOCC5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253395863 572283874 /nfs/dbraw/zinc/28/38/74/572283874.db2.gz CQHLDRAMGLVZJX-CFJXPYFLSA-N 1 1 568.675 1.418 40 0 KDABMO CC(C)(C)CC[N@H+]1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](NS(C)(=O)=O)[C@@H](CNC(=O)[C@@H]2C1)O3 ZINC000253395972 572283893 /nfs/dbraw/zinc/28/38/93/572283893.db2.gz CXBFXOONGRHILV-AYEXWZOKSA-N 1 1 550.722 1.613 40 0 KDABMO O=C1NC[C@H]2O[C@@H](CC[C@H]2n2cc(CN3CCOCC3)nn2)CCOc2ccccc2C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]12 ZINC000253396202 572284153 /nfs/dbraw/zinc/28/41/53/572284153.db2.gz DHXMBWNFACUDEG-RKDXIHMYSA-N 1 1 623.755 1.103 40 0 KDABMO O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2ccccc2C(=O)N2CC[N@H+](C3Cc4ccccc4C3)C[C@@H]12 ZINC000253396433 572284041 /nfs/dbraw/zinc/28/40/41/572284041.db2.gz DTRPXGAGZVLEJH-WVAUJHLCSA-N 1 1 505.615 1.788 40 0 KDABMO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](C4CCC(C)CC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253396506 572284063 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CC(=O)N1CCC([N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)NC(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 ZINC000514287369 1066223571 /nfs/dbraw/zinc/22/35/71/1066223571.db2.gz JWOUPXOTOBOWAM-JGDRUYDSSA-N 1 1 598.745 1.346 40 0 KDABMO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](C[N@H+]4C4CCOCC4)NC3=O)O2)cn1 ZINC000514287418 1066394023 /nfs/dbraw/zinc/39/40/23/1066394023.db2.gz AKNMVXAOJQVVFS-QIJYUAQKSA-N 1 1 553.660 1.246 40 0 KDABMO O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)[N@H+](C1CCOCC1)C2 ZINC000514287427 1066394096 /nfs/dbraw/zinc/39/40/96/1066394096.db2.gz BFKXQXWJDWFVKV-QIXRUXETSA-N 1 1 550.656 1.908 40 0 KDABMO Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](C[N@H+]4C4CCC4)NC3=O)O2)cn1 ZINC000514287444 1066393935 /nfs/dbraw/zinc/39/39/35/1066393935.db2.gz CMUCRPDFMHIMFX-IQRRZBEASA-N 1 1 523.634 1.620 40 0 KDABMO C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(C(=O)c2cnccn2)CC3=O)CC1 ZINC000514287480 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COCC(=O)N1CC[N@@H+](Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281002 1066218780 /nfs/dbraw/zinc/21/87/80/1066218780.db2.gz VAVLRLZDJRZQAZ-HHHXNRCGSA-N 1 1 535.588 1.971 40 0 KDABMO COCC(=O)N1CC[N@H+](Cc2ccc(OCCCNC(C)=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281002 1066218771 /nfs/dbraw/zinc/21/87/71/1066218771.db2.gz VAVLRLZDJRZQAZ-HHHXNRCGSA-N 1 1 535.588 1.971 40 0 KDABMO COCC(=O)N1CC[N@@H+](Cc2ccc(OCCCNC(C)=O)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281005 1066218837 /nfs/dbraw/zinc/21/88/37/1066218837.db2.gz VAVLRLZDJRZQAZ-MHZLTWQESA-N 1 1 535.588 1.971 40 0 KDABMO COCC(=O)N1CC[N@H+](Cc2ccc(OCCCNC(C)=O)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281005 1066218831 /nfs/dbraw/zinc/21/88/31/1066218831.db2.gz VAVLRLZDJRZQAZ-MHZLTWQESA-N 1 1 535.588 1.971 40 0 KDABMO CN1CC(=O)N(CCCOc2ccc(C[N@H+]3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)cc2)C1=O ZINC000585281216 1066219755 /nfs/dbraw/zinc/21/97/55/1066219755.db2.gz HDYIWCLDDMVZCI-OZXSUGGESA-N 1 1 501.555 1.865 40 0 KDABMO COCC(=O)N1CC[N@@H+](Cc2ccc(OCCN3C(=O)NC(C)(C)C3=O)cc2)C[C@](O)(COc2ccccc2)C1 ZINC000585281247 1066219671 /nfs/dbraw/zinc/21/96/71/1066219671.db2.gz XGXHFWUMYADYGQ-GDLZYMKVSA-N 1 1 554.644 1.497 40 0 KDABMO COCC(=O)N1CC[N@H+](Cc2ccc(OCCN3C(=O)NC(C)(C)C3=O)cc2)C[C@](O)(COc2ccccc2)C1 ZINC000585281247 1066219659 /nfs/dbraw/zinc/21/96/59/1066219659.db2.gz XGXHFWUMYADYGQ-GDLZYMKVSA-N 1 1 554.644 1.497 40 0 KDABMO COCC(=O)N1CC[N@@H+](Cc2ccc(OCCN3C(=O)NC(C)(C)C3=O)cc2)C[C@@](O)(COc2ccccc2)C1 ZINC000585281250 1066219822 /nfs/dbraw/zinc/21/98/22/1066219822.db2.gz XGXHFWUMYADYGQ-LJAQVGFWSA-N 1 1 554.644 1.497 40 0 KDABMO COCC(=O)N1CC[N@H+](Cc2ccc(OCCN3C(=O)NC(C)(C)C3=O)cc2)C[C@@](O)(COc2ccccc2)C1 ZINC000585281250 1066219801 /nfs/dbraw/zinc/21/98/01/1066219801.db2.gz XGXHFWUMYADYGQ-LJAQVGFWSA-N 1 1 554.644 1.497 40 0 KDABMO COCC(=O)N1CC[N@@H+](Cc2cccc(OCCN3CCOCC3)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281715 1066219407 /nfs/dbraw/zinc/21/94/07/1066219407.db2.gz QAVXQOKTQGTYNQ-MUUNZHRXSA-N 1 1 549.615 1.777 40 0 KDABMO COCC(=O)N1CC[N@H+](Cc2cccc(OCCN3CCOCC3)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281715 1066219395 /nfs/dbraw/zinc/21/93/95/1066219395.db2.gz QAVXQOKTQGTYNQ-MUUNZHRXSA-N 1 1 549.615 1.777 40 0 KDABMO COCC(=O)N1CC[N@@H+](Cc2cccc(OCCN3CCOCC3)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281716 1066219534 /nfs/dbraw/zinc/21/95/34/1066219534.db2.gz QAVXQOKTQGTYNQ-NDEPHWFRSA-N 1 1 549.615 1.777 40 0 KDABMO COCC(=O)N1CC[N@H+](Cc2cccc(OCCN3CCOCC3)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281716 1066219525 /nfs/dbraw/zinc/21/95/25/1066219525.db2.gz QAVXQOKTQGTYNQ-NDEPHWFRSA-N 1 1 549.615 1.777 40 0 KDABMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3ccccc3F)CC2)C[C@](O)(COc2cccc(F)c2)C1 ZINC000585281853 1066218851 /nfs/dbraw/zinc/21/88/51/1066218851.db2.gz CQWSXKLJWILTSJ-HHHXNRCGSA-N 1 1 519.589 1.897 40 0 KDABMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3ccccc3F)CC2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585281854 1066219691 /nfs/dbraw/zinc/21/96/91/1066219691.db2.gz CQWSXKLJWILTSJ-MHZLTWQESA-N 1 1 519.589 1.897 40 0 KDABMO CC1(C)NC(=O)N(CCOc2ccc(C[N@H+]3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)cc2)C1=O ZINC000585281896 1066219722 /nfs/dbraw/zinc/21/97/22/1066219722.db2.gz SOIOVMLQGIYHNL-NVQXNPDNSA-N 1 1 501.555 1.912 40 0 KDABMO COCC(=O)N1CC[N@@H+](Cc2cccc(OCCn3cncn3)c2)C[C@](O)(COc2ccc(F)cc2F)C1 ZINC000585282426 1066220262 /nfs/dbraw/zinc/22/02/62/1066220262.db2.gz JXRNKJYLVZPGFF-AREMUKBSSA-N 1 1 531.560 1.736 40 0 KDABMO COCC(=O)N1CC[N@H+](Cc2cccc(OCCn3cncn3)c2)C[C@](O)(COc2ccc(F)cc2F)C1 ZINC000585282426 1066220256 /nfs/dbraw/zinc/22/02/56/1066220256.db2.gz JXRNKJYLVZPGFF-AREMUKBSSA-N 1 1 531.560 1.736 40 0 KDABMO COCC(=O)N1CC[N@@H+](Cc2cccc(OCCn3cncn3)c2)C[C@@](O)(COc2ccc(F)cc2F)C1 ZINC000585282427 1066220655 /nfs/dbraw/zinc/22/06/55/1066220655.db2.gz JXRNKJYLVZPGFF-SANMLTNESA-N 1 1 531.560 1.736 40 0 KDABMO COCC(=O)N1CC[N@H+](Cc2cccc(OCCn3cncn3)c2)C[C@@](O)(COc2ccc(F)cc2F)C1 ZINC000585282427 1066220640 /nfs/dbraw/zinc/22/06/40/1066220640.db2.gz JXRNKJYLVZPGFF-SANMLTNESA-N 1 1 531.560 1.736 40 0 KDABMO CCOC(=O)N1CCC(O)(C[N@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)c(C)c3)C2)CC1 ZINC000585284628 1066220189 /nfs/dbraw/zinc/22/01/89/1066220189.db2.gz YWTCFERWZQBNCT-AREMUKBSSA-N 1 1 507.628 1.187 40 0 KDABMO CCOC(=O)N1CCC(O)(C[N@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)c(C)c3)C2)CC1 ZINC000585284635 1066220361 /nfs/dbraw/zinc/22/03/61/1066220361.db2.gz YWTCFERWZQBNCT-SANMLTNESA-N 1 1 507.628 1.187 40 0 KDABMO COCC(=O)N1CC[N@@H+](Cc2cccc(OCCn3cncn3)c2)C[C@](O)(COc2cccc(F)c2)C1 ZINC000585284757 1066220430 /nfs/dbraw/zinc/22/04/30/1066220430.db2.gz ZSAXGIPPSUKTJK-AREMUKBSSA-N 1 1 513.570 1.597 40 0 KDABMO COCC(=O)N1CC[N@H+](Cc2cccc(OCCn3cncn3)c2)C[C@](O)(COc2cccc(F)c2)C1 ZINC000585284757 1066220423 /nfs/dbraw/zinc/22/04/23/1066220423.db2.gz ZSAXGIPPSUKTJK-AREMUKBSSA-N 1 1 513.570 1.597 40 0 KDABMO COCC(=O)N1CC[N@@H+](Cc2cccc(OCCn3cncn3)c2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585284765 1066220457 /nfs/dbraw/zinc/22/04/57/1066220457.db2.gz ZSAXGIPPSUKTJK-SANMLTNESA-N 1 1 513.570 1.597 40 0 KDABMO COCC(=O)N1CC[N@H+](Cc2cccc(OCCn3cncn3)c2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585284765 1066220447 /nfs/dbraw/zinc/22/04/47/1066220447.db2.gz ZSAXGIPPSUKTJK-SANMLTNESA-N 1 1 513.570 1.597 40 0 KDABMO Cc1nc(C)n(CC(=O)N2CCO[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)n1 ZINC000585284817 1066220520 /nfs/dbraw/zinc/22/05/20/1066220520.db2.gz JOAMEISIPGKRBI-RUZDIDTESA-N 1 1 519.046 1.697 40 0 KDABMO Cc1nc(C)n(CC(=O)N2CCO[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)n1 ZINC000585284818 1066220220 /nfs/dbraw/zinc/22/02/20/1066220220.db2.gz JOAMEISIPGKRBI-VWLOTQADSA-N 1 1 519.046 1.697 40 0 KDABMO Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CN(C(=O)C(C)(C)n3cncn3)CCO2)ccc1Cl ZINC000585285584 1066221536 /nfs/dbraw/zinc/22/15/36/1066221536.db2.gz LRZBDMSMGULSKO-RUZDIDTESA-N 1 1 519.046 1.816 40 0 KDABMO Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CN(C(=O)C(C)(C)n3cncn3)CCO2)ccc1Cl ZINC000585285590 1066221595 /nfs/dbraw/zinc/22/15/95/1066221595.db2.gz LRZBDMSMGULSKO-VWLOTQADSA-N 1 1 519.046 1.816 40 0 KDABMO Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CN(C(=O)CCCn3cncn3)CCO2)ccc1Cl ZINC000585285688 1066221070 /nfs/dbraw/zinc/22/10/70/1066221070.db2.gz MCUSIJJTESSUAB-RUZDIDTESA-N 1 1 519.046 1.861 40 0 KDABMO Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CN(C(=O)CCCn3cncn3)CCO2)ccc1Cl ZINC000585285692 1066221107 /nfs/dbraw/zinc/22/11/07/1066221107.db2.gz MCUSIJJTESSUAB-VWLOTQADSA-N 1 1 519.046 1.861 40 0 KDABMO Cc1nonc1CC(=O)N1CCO[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000585286365 1066221402 /nfs/dbraw/zinc/22/14/02/1066221402.db2.gz OFZFPDBFZWULME-DEOSSOPVSA-N 1 1 506.003 1.723 40 0 KDABMO Cc1nonc1CC(=O)N1CCO[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000585286368 1066221252 /nfs/dbraw/zinc/22/12/52/1066221252.db2.gz OFZFPDBFZWULME-XMMPIXPASA-N 1 1 506.003 1.723 40 0 KDABMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3cccc(OC)c3)CC2)C[C@](O)(COc2cccc(F)c2F)C1 ZINC000585286735 1066221476 /nfs/dbraw/zinc/22/14/76/1066221476.db2.gz IARCOGGLUDCGJW-MUUNZHRXSA-N 1 1 549.615 1.905 40 0 KDABMO COCC(=O)N1CC[N@@H+](CC2(O)CCN(c3cccc(OC)c3)CC2)C[C@@](O)(COc2cccc(F)c2F)C1 ZINC000585286736 1066221337 /nfs/dbraw/zinc/22/13/37/1066221337.db2.gz IARCOGGLUDCGJW-NDEPHWFRSA-N 1 1 549.615 1.905 40 0 KDABMO Cc1cnn(CC(=O)N2CCO[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000585286806 1066221426 /nfs/dbraw/zinc/22/14/26/1066221426.db2.gz QXLAJXHHDFMLAX-RUZDIDTESA-N 1 1 504.031 1.994 40 0 KDABMO Cc1cnn(CC(=O)N2CCO[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000585286809 1066221166 /nfs/dbraw/zinc/22/11/66/1066221166.db2.gz QXLAJXHHDFMLAX-VWLOTQADSA-N 1 1 504.031 1.994 40 0 KDABMO C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(C(=O)c2cnccn2)CC3=O)CC1 ZINC000958317702 1066407728 /nfs/dbraw/zinc/40/77/28/1066407728.db2.gz FUNLSYLTCODUGL-GOTSBHOMSA-N 1 1 532.645 1.696 40 0 KDABMO O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2C[N@H+](C2CCOCC2)CC3=O)CC1 ZINC000958317881 1066407846 /nfs/dbraw/zinc/40/78/46/1066407846.db2.gz WFHYZROJHGUEEI-ZEQRLZLVSA-N 1 1 524.662 1.772 40 0 KDABMO CC[N@H+]1C[C@]2(COC)[C@@H]3[C@@H](OC)[C@@H]4[C@H]1[C@]3([C@H]1C[C@]3(O)[C@H](OC(=O)c5ccccc5)[C@H]1[C@@]4(OC(C)=O)C[C@H]3OC)[C@@H](OC)C[C@H]2O ZINC001529054677 1066422184 /nfs/dbraw/zinc/42/21/84/1066422184.db2.gz PHDZNMWTZQPAEW-IZLKPVJJSA-N 1 1 629.747 1.677 40 0 KDABMO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccccc4C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534612072 1066422750 /nfs/dbraw/zinc/42/27/50/1066422750.db2.gz FPNLFSHLHMRFCC-REUBFRLUSA-N 1 1 556.729 1.937 40 0 KDABMO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@@H+](CC4CCCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534612097 1066423799 /nfs/dbraw/zinc/42/37/99/1066423799.db2.gz GZNKHSYPYOFKTD-GSLIJJQTSA-N 1 1 534.723 1.619 40 0 KDABMO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@H+](C4CCCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534612509 1066423566 /nfs/dbraw/zinc/42/35/66/1066423566.db2.gz HNWRGOXQSKXDKI-ARNLJNQMSA-N 1 1 520.696 1.371 40 0 KDABMO Cc1ccccc1C[N@H+]1C[C@@H]2[C@H](C1)Oc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)NC[C@H](O)CN2C ZINC001534612588 1066423718 /nfs/dbraw/zinc/42/37/18/1066423718.db2.gz IUNLEDWYUDFFAM-ARNLJNQMSA-N 1 1 511.648 1.612 40 0 KDABMO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@H+](C4CCCCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534612831 1066423732 /nfs/dbraw/zinc/42/37/32/1066423732.db2.gz MFMUUPGUBNEUGL-GSLIJJQTSA-N 1 1 534.723 1.761 40 0 KDABMO Cc1ccc(C[N@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4cnn(C)c4)ccc2S(=O)(=O)NC[C@H](O)CN3C)cc1 ZINC001534612836 1066423766 /nfs/dbraw/zinc/42/37/66/1066423766.db2.gz MUZZRDRHYYJXEO-ARNLJNQMSA-N 1 1 511.648 1.612 40 0 KDABMO Cc1ccc(C[N@@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4cnn(C)c4)ccc2S(=O)(=O)NC[C@H](O)CN3C)cc1 ZINC001534612836 1066423764 /nfs/dbraw/zinc/42/37/64/1066423764.db2.gz MUZZRDRHYYJXEO-ARNLJNQMSA-N 1 1 511.648 1.612 40 0 KDABMO COc1cccc(C[N@@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4cnn(C)c4)ccc2S(=O)(=O)NC[C@H](O)CN3C)c1 ZINC001534613272 1066424438 /nfs/dbraw/zinc/42/44/38/1066424438.db2.gz RDYNXWILBQNIPK-PWWKTKHKSA-N 1 1 527.647 1.312 40 0 KDABMO COc1cccc(C[N@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4cnn(C)c4)ccc2S(=O)(=O)NC[C@H](O)CN3C)c1 ZINC001534613272 1066424390 /nfs/dbraw/zinc/42/43/90/1066424390.db2.gz RDYNXWILBQNIPK-PWWKTKHKSA-N 1 1 527.647 1.312 40 0 KDABMO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@@H+](CC4=CCCOC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613457 1066424994 /nfs/dbraw/zinc/42/49/94/1066424994.db2.gz UJKHOQDGIRRUHU-FBILRYNDSA-N 1 1 529.659 1.725 40 0 KDABMO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@H+](CC4=CCCOC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613457 1066424984 /nfs/dbraw/zinc/42/49/84/1066424984.db2.gz UJKHOQDGIRRUHU-FBILRYNDSA-N 1 1 529.659 1.725 40 0 KDABMO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@@H+](CCC(C)(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613490 1066424366 /nfs/dbraw/zinc/42/43/66/1066424366.db2.gz VFQNJEKMKKJJBT-ARNLJNQMSA-N 1 1 536.739 1.865 40 0 KDABMO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@H+](C4CCOCC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613514 1066424778 /nfs/dbraw/zinc/42/47/78/1066424778.db2.gz VPRSLUNNZHHXTM-PWWKTKHKSA-N 1 1 517.648 1.557 40 0 KDABMO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccc(C)cc4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613785 1066425060 /nfs/dbraw/zinc/42/50/60/1066425060.db2.gz YDOWQMAXYJCGEN-REUBFRLUSA-N 1 1 556.729 1.937 40 0 KDABMO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@H+](Cc4ccc(C)cc4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613785 1066425051 /nfs/dbraw/zinc/42/50/51/1066425051.db2.gz YDOWQMAXYJCGEN-REUBFRLUSA-N 1 1 556.729 1.937 40 0 KDABMO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@H+](CCC(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613801 1066425508 /nfs/dbraw/zinc/42/55/08/1066425508.db2.gz YWTYNOIYDFBDIE-ARNLJNQMSA-N 1 1 522.712 1.475 40 0 KDABMO Cn1cc(-c2ccc3c(c2)O[C@H]2C[N@H+](C4CCC(F)(F)CC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)cn1 ZINC001534613856 1066425456 /nfs/dbraw/zinc/42/54/56/1066425456.db2.gz ZJRBMQVUJQMJBC-VWPQPMDRSA-N 1 1 525.622 1.681 40 0 KDABMO CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2C[N@H+](CC(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613864 1066425442 /nfs/dbraw/zinc/42/54/42/1066425442.db2.gz ZKJVTDYNKZZNHY-ZDXQCDESSA-N 1 1 508.685 1.085 40 0 KDABMO COc1ncccc1C[NH+]1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888921 1066427189 /nfs/dbraw/zinc/42/71/89/1066427189.db2.gz CVMOMYMPYJSKTQ-UXHICEINSA-N 1 1 516.620 1.148 40 0 KDABMO Cn1cc(-c2ccc3c(c2)OCCC2(CC[NH+](Cc4ccncc4F)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548888923 1066427355 /nfs/dbraw/zinc/42/73/55/1066427355.db2.gz CWUMRZIFNHFKQV-VWNXMTODSA-N 1 1 584.674 1.679 40 0 KDABMO O=C1NC2(CC[NH+](Cc3ccc(F)c(F)c3)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548888996 1066427377 /nfs/dbraw/zinc/42/73/77/1066427377.db2.gz DRSXUIKWVDHTJA-RDGATRHJSA-N 1 1 606.692 1.859 40 0 KDABMO O=C1NC2(CC[NH+](Cc3ccncc3F)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889326 1066427874 /nfs/dbraw/zinc/42/78/74/1066427874.db2.gz GKWMAJQHAZAJLK-VWNXMTODSA-N 1 1 589.690 1.115 40 0 KDABMO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](Cc3ccncc3F)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548889606 1066427941 /nfs/dbraw/zinc/42/79/41/1066427941.db2.gz ICZZZLKNYNPAHT-IRLDBZIGSA-N 1 1 585.662 1.074 40 0 KDABMO O=C1NC2(CC[NH+](Cc3cncnc3)CC2)CCOc2cc(-c3cccnc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889609 1066428739 /nfs/dbraw/zinc/42/87/39/1066428739.db2.gz IGRFRIZUTMSTRC-RPWUZVMVSA-N 1 1 564.668 1.596 40 0 KDABMO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](Cc3ccncc3Cl)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548889612 1066428770 /nfs/dbraw/zinc/42/87/70/1066428770.db2.gz IJHVBCFMTKWERB-IRLDBZIGSA-N 1 1 602.117 1.588 40 0 KDABMO O=C1NC2(CC[NH+](Cc3ccncc3Cl)CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889694 1066428651 /nfs/dbraw/zinc/42/86/51/1066428651.db2.gz JYVPELRCSVYBGS-QUCCMNQESA-N 1 1 521.039 1.792 40 0 KDABMO O=C1NC2(CC[NH+](Cc3ccncc3Cl)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889792 1066428824 /nfs/dbraw/zinc/42/88/24/1066428824.db2.gz KHBBKGZWBYIQAF-VWNXMTODSA-N 1 1 606.145 1.629 40 0 KDABMO O=C1NC2(CC[NH+](Cc3ccncc3F)CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889924 1066428669 /nfs/dbraw/zinc/42/86/69/1066428669.db2.gz MGIHLCOAFQETPJ-QUCCMNQESA-N 1 1 504.584 1.278 40 0 KDABMO COc1ncccc1C[NH+]1CCC2(CC1)CCOc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890570 1066429692 /nfs/dbraw/zinc/42/96/92/1066429692.db2.gz TYIXLRRBCJFDHW-RPWUZVMVSA-N 1 1 596.710 1.548 40 0 KDABMO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](Cc3ccc(F)c(F)c3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548890645 1066429708 /nfs/dbraw/zinc/42/97/08/1066429708.db2.gz UYBBUWXCTPDOSO-OFNKIYASSA-N 1 1 602.664 1.818 40 0 KDABMO CC(C)[C@@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)C(=O)N12 ZINC001569992321 1066432237 /nfs/dbraw/zinc/43/22/37/1066432237.db2.gz BGHDUTQZGWOQIA-VSHUXPDVSA-N 1 1 533.629 1.404 40 0 KDABMO