smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)CCCC(=O)[O-])n2)cc1 ZINC000005433657 291324117 /nfs/dbraw/zinc/32/41/17/291324117.db2.gz GSMPMDYSNFYDDK-ZCLUNYJNSA-N -1 0 442.472 1.470 40 0 biogenic,in-vitro IDABRM O=C([O-])CSCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cccs4)cc3C(=O)N2C1 ZINC000003839437 291328160 /nfs/dbraw/zinc/32/81/60/291328160.db2.gz CPFQHHOSAPHOKK-WFASDCNBSA-N -1 0 445.522 1.884 40 0 biogenic,in-vitro IDABRM CC(C)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@H]1C(C)C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000009170899 132227079 /nfs/dbraw/zinc/22/70/79/132227079.db2.gz UVELKMNWTXVIMC-VDNDLQMASA-N -1 0 434.493 1.804 40 0 IDABRM Cc1nc2sccn2c(=O)c1S(=O)(=O)[N-]CCCN1CCN(c2ccccc2)CC1 ZINC000009116891 132304220 /nfs/dbraw/zinc/30/42/20/132304220.db2.gz CFLYKMDEDGTFPS-UHFFFAOYSA-N -1 0 447.586 1.555 40 0 IDABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000035897755 526336354 /nfs/dbraw/zinc/33/63/54/526336354.db2.gz FAPJLWGAGCABTC-BVIHXZOGSA-N -1 0 430.935 1.757 40 0 IDABRM COc1cc(/C=C/C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)[O-])cc(OC)c1OC ZINC000008665516 556197475 /nfs/dbraw/zinc/19/74/75/556197475.db2.gz SAZDGPRWZSXGOK-PLTUYZKUSA-N -1 0 436.486 1.357 40 0 IDABRM CCS(=O)(=O)[N-]c1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C(N)=S ZINC000034609398 556580107 /nfs/dbraw/zinc/58/01/07/556580107.db2.gz LVKBXDHACCFCTA-UHFFFAOYSA-N -1 0 427.405 1.125 40 0 in-vitro IDABRM C[C@@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 ZINC000044963605 556684616 /nfs/dbraw/zinc/68/46/16/556684616.db2.gz ASZMMNUWSMFMJO-HMCXMWFFSA-N -1 0 440.533 1.411 40 0 in-vitro IDABRM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccco5)[C@H]34)[C@H]2C1=O ZINC000253618434 556809527 /nfs/dbraw/zinc/80/95/27/556809527.db2.gz KZQAKQMIKBMOJN-SPSKUISNSA-N -1 0 446.506 1.976 40 0 IDABRM CN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2n[nH]c(=O)[n-]2)C1 ZINC000019580069 556818022 /nfs/dbraw/zinc/81/80/22/556818022.db2.gz JABYBJVRTISXJO-NRFANRHFSA-N -1 0 425.514 1.990 40 0 IDABRM CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000409173342 556984264 /nfs/dbraw/zinc/98/42/64/556984264.db2.gz PDZJXYCDIQNUDS-BJMVGYQFSA-N -1 0 446.197 1.676 40 0 IDABRM CC[C@@H](C)COC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F ZINC000077291263 556998765 /nfs/dbraw/zinc/99/87/65/556998765.db2.gz ROZMKYXKWMBTLS-LUNYSYNUSA-N -1 0 443.428 1.758 40 0 in-vitro IDABRM CCSC1=NC(=O)C2=c3ccccc3=NC(=C([O-])c3ccc(Br)cc3)N2N1 ZINC000588226624 557153535 /nfs/dbraw/zinc/15/35/35/557153535.db2.gz DILWILJCGDFDFV-KRWDZBQOSA-N -1 0 443.326 1.855 40 0 IDABRM O=C([O-])CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccccc1 ZINC000217612860 557172121 /nfs/dbraw/zinc/17/21/21/557172121.db2.gz GBYMFODZINXBOP-MNNAGPFQSA-N -1 0 442.518 1.994 40 0 IDABRM O=C([O-])CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1ccccc1 ZINC000217612617 557172224 /nfs/dbraw/zinc/17/22/24/557172224.db2.gz GBYMFODZINXBOP-PYUNUYJDSA-N -1 0 442.518 1.994 40 0 IDABRM CC(C)(CC(=O)[O-])CC(=O)N1CC2(C1)CN(C(=O)c1ccccc1)C[C@@H]1COCCN12 ZINC000604382069 557236849 /nfs/dbraw/zinc/23/68/49/557236849.db2.gz CACVOKWNBPYIOO-GOSISDBHSA-N -1 0 429.517 1.315 40 0 biogenic,in-vitro IDABRM CN(CC(=O)N1CC[C@H](c2cc(=O)n3[n-]c(C(C)(C)C)cc3n2)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000100147154 557243038 /nfs/dbraw/zinc/24/30/38/557243038.db2.gz HVMRCDUMECBZTM-LSDHHAIUSA-N -1 0 449.577 1.167 40 0 IDABRM CC1(C)[C@@H](C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@H]2[S@@]1=O ZINC000104222445 557322434 /nfs/dbraw/zinc/32/24/34/557322434.db2.gz KFMXQHTUJPHSSN-MUYMFHBBSA-N -1 0 426.494 1.466 40 0 IDABRM CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@@H]2[S@@]1=O ZINC000104222436 557322472 /nfs/dbraw/zinc/32/24/72/557322472.db2.gz KFMXQHTUJPHSSN-YUHXVIQPSA-N -1 0 426.494 1.466 40 0 IDABRM CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2nnc(NC(C)=O)s2)cc1 ZINC000223326365 557459513 /nfs/dbraw/zinc/45/95/13/557459513.db2.gz ZIQVTOIELSJDOZ-UHFFFAOYSA-N -1 0 433.537 1.328 40 0 IDABRM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 ZINC000223671888 557499938 /nfs/dbraw/zinc/49/99/38/557499938.db2.gz KKXYQCXKDUFTLD-AWEZNQCLSA-N -1 0 438.527 1.800 40 0 IDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)s1 ZINC000223990274 557540395 /nfs/dbraw/zinc/54/03/95/557540395.db2.gz VCIVCBNUEGENMG-UHFFFAOYSA-N -1 0 432.505 1.571 40 0 IDABRM COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000225596750 557749387 /nfs/dbraw/zinc/74/93/87/557749387.db2.gz AUKFARFTABACER-UHFFFAOYSA-N -1 0 444.506 1.964 40 0 IDABRM Cc1c2c(cc(=O)n1CCCN1CCOCC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000334157120 568762172 /nfs/dbraw/zinc/76/21/72/568762172.db2.gz OUZWAQAEFZDIIV-UHFFFAOYSA-O -1 0 426.522 1.375 40 0 IDABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 ZINC000575421992 568863605 /nfs/dbraw/zinc/86/36/05/568863605.db2.gz LKRHTUZIKHFRAJ-INIZCTEOSA-N -1 0 438.527 1.721 40 0 IDABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)c1 ZINC000575423340 568864192 /nfs/dbraw/zinc/86/41/92/568864192.db2.gz PLJHBUIFHUJOMB-HZPDHXFCSA-N -1 0 442.515 1.074 40 0 IDABRM O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc([N-]S(=O)(=O)c2cccc3cccnc32)cc1 ZINC000575426255 568865252 /nfs/dbraw/zinc/86/52/52/568865252.db2.gz PQVCPVPCHKGTGW-QGZVFWFLSA-N -1 0 445.522 1.953 40 0 IDABRM COc1ccc(S(=O)(=O)N(CCCCCC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)c(OC)c1 ZINC000575426479 568865453 /nfs/dbraw/zinc/86/54/53/568865453.db2.gz UFCGHZFUNXUGTK-CQSZACIVSA-N -1 0 449.547 1.527 40 0 IDABRM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(c1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000575426455 568865534 /nfs/dbraw/zinc/86/55/34/568865534.db2.gz TZASZWOGXUUCNB-HOTGVXAUSA-N -1 0 425.484 1.046 40 0 IDABRM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575426739 568865817 /nfs/dbraw/zinc/86/58/17/568865817.db2.gz ZDULZBCVZCUOJT-JKSUJKDBSA-N -1 0 440.499 1.064 40 0 IDABRM CN(CC(=O)N1CC[C@H](c2cc(=O)n3[n-]c(C(C)(C)C)cc3n2)C1)[C@H]1CCS(=O)(=O)C1 ZINC000247972289 569206622 /nfs/dbraw/zinc/20/66/22/569206622.db2.gz HVMRCDUMECBZTM-GJZGRUSLSA-N -1 0 449.577 1.167 40 0 IDABRM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)ccc1OC ZINC000026111917 569242112 /nfs/dbraw/zinc/24/21/12/569242112.db2.gz DTCOZBZFCSCDHG-CQSZACIVSA-N -1 0 447.513 1.764 40 0 IDABRM CCCN1C(=O)[C@@H]2[C@@H](CCN2C(=O)CSCC(=O)[O-])N(Cc2cccs2)C1=O ZINC000004260478 291321474 /nfs/dbraw/zinc/32/14/74/291321474.db2.gz PHKGEYYSWGBWHX-CJNGLKHVSA-N -1 0 425.532 1.710 40 0 biogenic,in-vitro IDABRM O=C([O-])COCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]12 ZINC000008296733 291327920 /nfs/dbraw/zinc/32/79/20/291327920.db2.gz SDOYWONSYUTNND-KSSFIOAISA-N -1 0 429.454 1.168 40 0 biogenic,in-vitro IDABRM CCn1cc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c(C(=O)NCCc2ccccc2)n1 ZINC000036007222 523428286 /nfs/dbraw/zinc/42/82/86/523428286.db2.gz VGNJGQZJUASWAM-XDNAFOTISA-N -1 0 426.473 1.692 40 0 IDABRM C[C@@]([NH3+])(Cc1cc(I)c([O-])c(I)c1)C(=O)[O-] ZINC000035644108 525751942 /nfs/dbraw/zinc/75/19/42/525751942.db2.gz PXCMIGZYZKLYAA-SNVBAGLBSA-N -1 0 447.010 1.946 40 0 in-vitro IDABRM COc1ccc([C@H]2c3cc4c(cc3O[C@](O)(CO)[C@@H]2C(=O)[O-])OCO4)c(OC)c1OC ZINC000005809662 556066727 /nfs/dbraw/zinc/06/67/27/556066727.db2.gz PCTHWZMPAXEOPM-XGHQBKJUSA-N -1 0 434.397 1.347 40 0 IDABRM C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000015722046 556545331 /nfs/dbraw/zinc/54/53/31/556545331.db2.gz MNDQKYQXVAVFSW-YJBOKZPZSA-N -1 0 427.457 1.230 40 0 IDABRM O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)c2ccccc2)C[C@@H]2C[C@@H](O)CN23)c1 ZINC000514289467 556623532 /nfs/dbraw/zinc/62/35/32/556623532.db2.gz LOWGKOJCJNDANC-VQTJNVASSA-N -1 0 435.480 1.171 40 0 biogenic,in-vitro IDABRM COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2NC(=O)C(F)(F)F)n1 ZINC000001084239 556750242 /nfs/dbraw/zinc/75/02/42/556750242.db2.gz CKSMUEHNCBMTCI-UHFFFAOYSA-N -1 0 433.368 1.805 40 0 IDABRM C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000100774642 557117232 /nfs/dbraw/zinc/11/72/32/557117232.db2.gz QAWUZTZYTDHJPF-JONQDZQNSA-N -1 0 425.526 1.898 40 0 IDABRM NC(=O)c1ccc(-c2ccc3c(c2)C2(CCN(C(=O)Cc4nnn[n-]4)CC2)C(=O)N3)cc1 ZINC000096268507 557193572 /nfs/dbraw/zinc/19/35/72/557193572.db2.gz FEDJZMACCUFVOT-UHFFFAOYSA-N -1 0 431.456 1.021 40 0 IDABRM CC[C@H]1Oc2ccc(S(=O)(=O)[N-]C(=O)c3cc(C(F)(F)F)n(C)n3)cc2NC1=O ZINC000585281759 557220124 /nfs/dbraw/zinc/22/01/24/557220124.db2.gz QWETUNLXZVZJBX-LLVKDONJSA-N -1 0 432.380 1.667 40 0 IDABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCCN2CCOCC2)s1)c1ccc(Cl)cc1 ZINC000222713744 557378080 /nfs/dbraw/zinc/37/80/80/557378080.db2.gz CGTFLKNWHJWCOZ-UHFFFAOYSA-N -1 0 445.954 1.444 40 0 IDABRM CCCCC1C(=O)N=C(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)N=C1[O-] ZINC000015958244 557467920 /nfs/dbraw/zinc/46/79/20/557467920.db2.gz OSMULSLUVUBSGB-UONOGXRCSA-N -1 0 430.530 1.718 40 0 IDABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCCN3CCOCC3)s2)c1 ZINC000223478741 557476897 /nfs/dbraw/zinc/47/68/97/557476897.db2.gz BDBIZSQUFHMBCW-UHFFFAOYSA-N -1 0 425.536 1.099 40 0 IDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCCOC)s1 ZINC000223746238 557508441 /nfs/dbraw/zinc/50/84/41/557508441.db2.gz NXIAAWKBBKMWGW-UHFFFAOYSA-N -1 0 427.508 1.454 40 0 IDABRM COCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000225082919 557686218 /nfs/dbraw/zinc/68/62/18/557686218.db2.gz BHBQSWJDAGUYKC-UHFFFAOYSA-N -1 0 431.470 1.517 40 0 IDABRM Cc1ccc(OCC(=O)N[C@H](CC(N)=O)C(=O)[O-])c([C@@H]2Cc3ccccc3C(=O)O2)c1 ZINC000256028165 568663147 /nfs/dbraw/zinc/66/31/47/568663147.db2.gz XJRXUHKHVNALRO-AEFFLSMTSA-N -1 0 426.425 1.273 40 0 IDABRM CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc(O)c2C(=O)NCCCN2CCCC2=O)[C@@H]1O ZINC000257296303 568709608 /nfs/dbraw/zinc/70/96/08/568709608.db2.gz RCDUNLXMPUTPSS-IKEZHLFISA-N -1 0 444.528 1.726 40 0 IDABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000575421997 568863648 /nfs/dbraw/zinc/86/36/48/568863648.db2.gz LKRHTUZIKHFRAJ-MRXNPFEDSA-N -1 0 438.527 1.721 40 0 IDABRM Cc1ccc(S(=O)(=O)N(CCCCCC(=O)[O-])[C@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1 ZINC000575422951 568864067 /nfs/dbraw/zinc/86/40/67/568864067.db2.gz DRUXLMLRGYZCBK-HOTGVXAUSA-N -1 0 433.548 1.097 40 0 IDABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)c1 ZINC000575423337 568864184 /nfs/dbraw/zinc/86/41/84/568864184.db2.gz PLJHBUIFHUJOMB-CVEARBPZSA-N -1 0 442.515 1.074 40 0 IDABRM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000575424972 568864989 /nfs/dbraw/zinc/86/49/89/568864989.db2.gz DCOJDXWOHFALSB-DLBZAZTESA-N -1 0 439.511 1.042 40 0 IDABRM O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1 ZINC000575426768 568865792 /nfs/dbraw/zinc/86/57/92/568865792.db2.gz ZMUZSQFBVXAXTG-QWHCGFSZSA-N -1 0 437.923 1.395 40 0 IDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCC(=O)[O-])C2=O)o1 ZINC000035132202 569248229 /nfs/dbraw/zinc/24/82/29/569248229.db2.gz KWMZDHFNEZGOJH-QPEQYQDCSA-N -1 0 445.340 1.531 40 0 IDABRM CC[C@H](C)COC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F ZINC000077291265 569293168 /nfs/dbraw/zinc/29/31/68/569293168.db2.gz ROZMKYXKWMBTLS-QGEKONGRSA-N -1 0 443.428 1.758 40 0 in-vitro IDABRM CCOC(=O)c1cc2c([n-]1)-c1c(C(=O)OC)cc(C(=O)OC)nc1C(OC)(OC)C2=O ZINC000022057532 521449173 /nfs/dbraw/zinc/44/91/73/521449173.db2.gz REQFOHFRVZRQRY-UHFFFAOYSA-N -1 0 432.385 1.469 40 0 in-vitro IDABRM Cc1nc2cc([C@H]3CCCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)[n-]n2c(=O)c1C ZINC000012134280 527131665 /nfs/dbraw/zinc/13/16/65/527131665.db2.gz ZMGFSHRUFSDZMM-INIZCTEOSA-N -1 0 435.550 1.429 40 0 IDABRM COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Br ZINC000408591678 555952114 /nfs/dbraw/zinc/95/21/14/555952114.db2.gz JXFQPWAZRSGEQZ-ONNFQVAWSA-N -1 0 447.625 1.632 40 0 IDABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000408593106 555954867 /nfs/dbraw/zinc/95/48/67/555954867.db2.gz PCSWWESCBKMIFN-OVCLIPMQSA-N -1 0 443.387 1.829 40 0 IDABRM COC(=O)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005028658 556028907 /nfs/dbraw/zinc/02/89/07/556028907.db2.gz FWKUJTQARCPILV-ZWKOTPCHSA-N -1 0 428.441 1.657 40 0 IDABRM COc1ccc([C@H]2c3cc4c(cc3O[C@@](O)(CO)[C@@H]2C(=O)[O-])OCO4)c(OC)c1OC ZINC000005809666 556066752 /nfs/dbraw/zinc/06/67/52/556066752.db2.gz PCTHWZMPAXEOPM-FIKGOQFSSA-N -1 0 434.397 1.347 40 0 IDABRM Cc1cc(-c2cnc(N3CCOCC3)nc2C2CCN(C(=O)CCC(=O)[O-])CC2)on1 ZINC000012154512 556402441 /nfs/dbraw/zinc/40/24/41/556402441.db2.gz RGUGLVAPCBRLAL-UHFFFAOYSA-N -1 0 429.477 1.847 40 0 IDABRM O=C(C[P@](=O)([O-])O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000031750006 556526103 /nfs/dbraw/zinc/52/61/03/556526103.db2.gz FKUGSGPZQIDQDT-KRWDZBQOSA-N -1 0 435.369 1.526 40 0 IDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(-n3ccc4c(cnc5ncnn54)c3=O)cc2)n1 ZINC000038784114 556619788 /nfs/dbraw/zinc/61/97/88/556619788.db2.gz HBYRVVQLWIEBPB-UHFFFAOYSA-N -1 0 434.441 1.328 40 0 IDABRM O=C([O-])c1cccc(C(=O)N2C[C@@H]3C[C@@H](O)CN3C3(CN(C(=O)Cc4ccccc4)C3)C2)c1 ZINC000514290154 556626138 /nfs/dbraw/zinc/62/61/38/556626138.db2.gz UQBHXORMCJURPO-LEWJYISDSA-N -1 0 449.507 1.100 40 0 biogenic,in-vitro IDABRM O=C([O-])CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccco5)[C@H]34)[C@H]2C1=O ZINC000040205456 556633973 /nfs/dbraw/zinc/63/39/73/556633973.db2.gz VEAZGPPZOQXRGA-MIAHDAGJSA-N -1 0 432.479 1.587 40 0 IDABRM CN(Cc1ncc(C(=O)[O-])c(N2CCOCC2)n1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000049469410 556705728 /nfs/dbraw/zinc/70/57/28/556705728.db2.gz DWFYEIGOOOIVNI-UHFFFAOYSA-N -1 0 426.882 1.486 40 0 IDABRM Cc1cc(SCC(=O)[O-])nc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000049468999 556705736 /nfs/dbraw/zinc/70/57/36/556705736.db2.gz JLZCEWRIQOWHMC-UHFFFAOYSA-N -1 0 437.543 1.768 40 0 IDABRM CC[C@@H](C)C1C(=O)N=C(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)N=C1[O-] ZINC000060320602 556807647 /nfs/dbraw/zinc/80/76/47/556807647.db2.gz QGOFAJNZBOKJRV-HZSPNIEDSA-N -1 0 430.530 1.889 40 0 IDABRM CN(CC(=O)N1CC[C@@H](c2cc(=O)n3[n-]c(C(C)(C)C)cc3n2)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000100147152 557243052 /nfs/dbraw/zinc/24/30/52/557243052.db2.gz HVMRCDUMECBZTM-HUUCEWRRSA-N -1 0 449.577 1.167 40 0 IDABRM CC[C@H](C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[n-]2)CN(C(=O)COC)CC4)C1 ZINC000100234607 557253370 /nfs/dbraw/zinc/25/33/70/557253370.db2.gz FOCQSKLOSDZZML-LSDHHAIUSA-N -1 0 429.521 1.718 40 0 IDABRM CCS(=O)(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[n-]2)CN(C(=O)C2CC2)CC4)C1 ZINC000100234670 557253712 /nfs/dbraw/zinc/25/37/12/557253712.db2.gz SAGXNWCEFYMRHN-CQSZACIVSA-N -1 0 433.534 1.259 40 0 IDABRM CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@H]5CCCO5)CC4)[n-]n3c(=O)c2C1 ZINC000100243071 557255057 /nfs/dbraw/zinc/25/50/57/557255057.db2.gz HXVYYQHTDVUGAC-GOSISDBHSA-N -1 0 427.505 1.615 40 0 IDABRM CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100773376 557455151 /nfs/dbraw/zinc/45/51/51/557455151.db2.gz SEHBEXPIHLFLJI-JSJNYSNDSA-N -1 0 447.601 1.946 40 0 IDABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(CCNC(C)=O)cc1 ZINC000223310621 557457743 /nfs/dbraw/zinc/45/77/43/557457743.db2.gz MIQYHKZSKCUDCE-UHFFFAOYSA-N -1 0 436.486 1.970 40 0 IDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)s1 ZINC000223705341 557504499 /nfs/dbraw/zinc/50/44/99/557504499.db2.gz JFSOHGCCBMIEAN-UHFFFAOYSA-N -1 0 425.492 1.160 40 0 IDABRM COCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000223911331 557527924 /nfs/dbraw/zinc/52/79/24/557527924.db2.gz OHSSRIWMOCRKOO-UHFFFAOYSA-N -1 0 441.535 1.700 40 0 IDABRM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)N1CCOCC1 ZINC000225082860 557686181 /nfs/dbraw/zinc/68/61/81/557686181.db2.gz IEAIOGTVNQNZQZ-UHFFFAOYSA-N -1 0 443.481 1.613 40 0 IDABRM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c1 ZINC000225675985 557761206 /nfs/dbraw/zinc/76/12/06/557761206.db2.gz PECOJSLBMJEHCM-UHFFFAOYSA-N -1 0 436.467 1.974 40 0 IDABRM COc1ccc(-c2noc(C[N-]S(=O)(=O)c3nnc(NC(=O)C(C)C)s3)n2)cc1 ZINC000225766574 557774784 /nfs/dbraw/zinc/77/47/84/557774784.db2.gz BBHYROLHMBLTAU-UHFFFAOYSA-N -1 0 438.491 1.670 40 0 IDABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000225769092 557775121 /nfs/dbraw/zinc/77/51/21/557775121.db2.gz FAPJLWGAGCABTC-IDTSFGKNSA-N -1 0 430.935 1.757 40 0 IDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)s1 ZINC000225808354 557779616 /nfs/dbraw/zinc/77/96/16/557779616.db2.gz LZRQJLDPYZPZJZ-UHFFFAOYSA-N -1 0 438.538 1.050 40 0 IDABRM Cc1ccc(OCC(=O)N[C@@H](CC(N)=O)C(=O)[O-])c([C@@H]2Cc3ccccc3C(=O)O2)c1 ZINC000256028168 568663222 /nfs/dbraw/zinc/66/32/22/568663222.db2.gz XJRXUHKHVNALRO-WMZOPIPTSA-N -1 0 426.425 1.273 40 0 IDABRM Nc1ncnc2c1ncn2[C@@H]1CCCC[C@H](NC(=O)CC2(CC(=O)[O-])CCCC2)[C@H]1O ZINC000257313829 568717135 /nfs/dbraw/zinc/71/71/35/568717135.db2.gz UUGNZJVVJJRBEA-PMUMKWKESA-N -1 0 430.509 1.795 40 0 IDABRM O=C([O-])COc1cccc(C(=O)NC[C@]2(O)CCCN(c3ccnc4cccnc43)C2)c1 ZINC000257339480 568728532 /nfs/dbraw/zinc/72/85/32/568728532.db2.gz ZBXTUMXMKQMSNM-HSZRJFAPSA-N -1 0 436.468 1.855 40 0 IDABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575424105 568864478 /nfs/dbraw/zinc/86/44/78/568864478.db2.gz SPIRIFHSAHGSPG-MRXNPFEDSA-N -1 0 438.527 1.721 40 0 IDABRM O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1 ZINC000575426466 568865613 /nfs/dbraw/zinc/86/56/13/568865613.db2.gz UCEVLSWCAQYCJE-KRWDZBQOSA-N -1 0 445.522 1.953 40 0 IDABRM CC1=C(C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)[O-])N(c2ccccc2Cl)CO1 ZINC000095829408 569250164 /nfs/dbraw/zinc/25/01/64/569250164.db2.gz OSIDWIDMHJFBPU-MRRJBJDNSA-N -1 0 437.905 1.997 40 0 IDABRM CC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1OCC(=O)[O-] ZINC000035057613 519701338 /nfs/dbraw/zinc/70/13/38/519701338.db2.gz DVENRNKFWMZEEL-GVECDWHLSA-N -1 0 443.452 1.879 40 0 IDABRM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1 ZINC000012200429 521982903 /nfs/dbraw/zinc/98/29/03/521982903.db2.gz NIGAPNVGUWXGJS-UHFFFAOYSA-N -1 0 446.437 1.714 40 0 IDABRM O=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)[C@H]2C=C[C@@H]1O2 ZINC000035898263 526293755 /nfs/dbraw/zinc/29/37/55/526293755.db2.gz XBOKQNSWCGYWGW-FYQPLNBISA-N -1 0 442.493 1.800 40 0 IDABRM CSCC[C@@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000003874396 556467820 /nfs/dbraw/zinc/46/78/20/556467820.db2.gz PRQROPMIIGLWRP-KURKYZTESA-N -1 0 437.562 1.197 40 0 in-vitro IDABRM CCOC(=O)c1cccc(NC(=O)CN2C(=O)S[C@H]([C@H]3SC(=O)[N-]C3=O)C2=O)c1 ZINC000065090523 556832351 /nfs/dbraw/zinc/83/23/51/556832351.db2.gz DQRAAQANZDULDF-VXGBXAGGSA-N -1 0 437.455 1.217 40 0 IDABRM C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000100775187 557117200 /nfs/dbraw/zinc/11/72/00/557117200.db2.gz FGJHHMJVTCZYHE-WCVJEAGWSA-N -1 0 425.526 1.898 40 0 IDABRM COc1cccc(N2C(=O)C3=CC[C@@H](n4[n-]c(=O)n(Cc5ccccc5)c4=O)C[C@@H]3C2=O)c1 ZINC000221844174 557121569 /nfs/dbraw/zinc/12/15/69/557121569.db2.gz XQNXNMMTUFNFLS-RLLQIKCJSA-N -1 0 446.463 1.702 40 0 IDABRM O=C([O-])CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccnc1 ZINC000217620670 557172594 /nfs/dbraw/zinc/17/25/94/557172594.db2.gz MLQZGIPLWFHGLW-IZNGBOISSA-N -1 0 443.506 1.389 40 0 IDABRM Cc1cc2c(cc1S(=O)(=O)[N-]C(=O)c1ccc(C)n(C)c1=O)O[C@H](C(C)C)C(=O)N2 ZINC000585280923 557220444 /nfs/dbraw/zinc/22/04/44/557220444.db2.gz CTGZQJLEPWBOEP-QGZVFWFLSA-N -1 0 433.486 1.476 40 0 IDABRM Cc1noc(C)c1S(=O)(=O)[N-]c1cc(-c2ccco2)nn1[C@@H]1CCS(=O)(=O)C1 ZINC000011795966 557235990 /nfs/dbraw/zinc/23/59/90/557235990.db2.gz WFJIMRRUQXTZPY-GFCCVEGCSA-N -1 0 426.476 1.908 40 0 IDABRM CCOC(=O)c1cccc(NC(=O)CN2C(=O)S[C@@H]([C@@H]3SC(=O)[N-]C3=O)C2=O)c1 ZINC000101375904 557292013 /nfs/dbraw/zinc/29/20/13/557292013.db2.gz DQRAAQANZDULDF-RYUDHWBXSA-N -1 0 437.455 1.217 40 0 IDABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000102641427 557304383 /nfs/dbraw/zinc/30/43/83/557304383.db2.gz FAPJLWGAGCABTC-JLUCKKNBSA-N -1 0 430.935 1.757 40 0 IDABRM CNC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)OC)cc1 ZINC000223280125 557455255 /nfs/dbraw/zinc/45/52/55/557455255.db2.gz FLIIRDDNQINIOY-UHFFFAOYSA-N -1 0 438.458 1.416 40 0 IDABRM CCOC(=O)c1sc([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)nc1C ZINC000223309232 557457728 /nfs/dbraw/zinc/45/77/28/557457728.db2.gz SSGOUNUFXQTMSH-UHFFFAOYSA-N -1 0 427.504 1.896 40 0 IDABRM O=C([O-])CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1cccnc1 ZINC000169678376 557460530 /nfs/dbraw/zinc/46/05/30/557460530.db2.gz MLQZGIPLWFHGLW-PGMOUUFXSA-N -1 0 443.506 1.389 40 0 IDABRM COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000223671803 557499935 /nfs/dbraw/zinc/49/99/35/557499935.db2.gz KPODTHRTHRIHPH-UHFFFAOYSA-N -1 0 426.516 1.657 40 0 IDABRM COC(=O)c1cccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)NC(C)C)ccc2OC)c1 ZINC000223793666 557514404 /nfs/dbraw/zinc/51/44/04/557514404.db2.gz AVXWWMFIRQZTAP-UHFFFAOYSA-N -1 0 442.515 1.969 40 0 IDABRM COc1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)CSCC(=O)[O-])n2)cc1 ZINC000015675983 560094870 /nfs/dbraw/zinc/09/48/70/560094870.db2.gz ASTXRSFUTCCRCW-HNNXBMFYSA-N -1 0 429.458 1.912 40 0 biogenic,in-vitro IDABRM Cc1nc2cc([C@H]3CCCN3C(=O)C3CC3)[n-]n2c(=O)c1CCC(=O)N1CCOCC1 ZINC000257236613 568682144 /nfs/dbraw/zinc/68/21/44/568682144.db2.gz HCZCOCUEZBGHIJ-GOSISDBHSA-N -1 0 427.505 1.608 40 0 IDABRM Cc1nc2cc([C@H]3CCCN3C(=O)C3CCC3)[n-]n2c(=O)c1CCC(=O)N1CCOCC1 ZINC000257270268 568697911 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