smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H](NC(=O)N1CC[NH+](CCn2cncn2)CC1)c1ccc(O)cc1 ZINC000426441700 939142358 /nfs/dbraw/zinc/14/23/58/939142358.db2.gz DMMJWEOCUOYOGS-OAHLLOKOSA-N 0 2 374.401 0.137 50 0 FCAALN CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O)[C@@H]2O)cc1F ZINC000019615653 204696603 /nfs/dbraw/zinc/69/66/03/204696603.db2.gz GAGWJHPBXLXJQN-HFHAKLMTSA-N 0 2 359.354 0.760 50 0 in-vitro FCAALN COC(=O)c1n[nH]c(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)n1 ZINC000000945066 206142584 /nfs/dbraw/zinc/14/25/84/206142584.db2.gz UMZFIPHAVPTXOY-NSHDSACASA-N 0 2 371.353 0.851 50 0 FCAALN O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)C[N@@H+]1CCOc2ccccc2C1 ZINC000219335425 206384629 /nfs/dbraw/zinc/38/46/29/206384629.db2.gz YTVZDEGMZKFPNU-GDBMZVCRSA-N 0 2 364.398 0.256 50 0 FCAALN O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)C[N@H+]1CCOc2ccccc2C1 ZINC000219335425 206384633 /nfs/dbraw/zinc/38/46/33/206384633.db2.gz YTVZDEGMZKFPNU-GDBMZVCRSA-N 0 2 364.398 0.256 50 0 FCAALN CNc1cc([C@H]2C[C@@H](NC(=O)Cc3nn4c(nc(C)cc4=O)[nH]3)C2)ncn1 ZINC000244678435 206552857 /nfs/dbraw/zinc/55/28/57/206552857.db2.gz ICMUINDKPPBWMD-PHIMTYICSA-N 0 2 368.401 0.575 50 0 FCAALN O=C([O-])[C@H]1c2[nH+]c[nH]c2CCN1C(=O)CCN1C(=O)COc2ccccc21 ZINC000072410168 136145508 /nfs/dbraw/zinc/14/55/08/136145508.db2.gz KZFHAGNUGIPXPC-QGZVFWFLSA-N 0 2 370.365 0.736 50 0 FCAALN O=C([O-])CC[N@@H+]1CCN(Cc2cc(F)cc(F)c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000091694552 221785275 /nfs/dbraw/zinc/78/52/75/221785275.db2.gz IBQKYSQPZOOQPO-CABCVRRESA-N 0 2 374.409 0.723 50 0 FCAALN O=C([O-])CC[N@H+]1CCN(Cc2cc(F)cc(F)c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000091694552 221785276 /nfs/dbraw/zinc/78/52/76/221785276.db2.gz IBQKYSQPZOOQPO-CABCVRRESA-N 0 2 374.409 0.723 50 0 FCAALN C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)[O-])cc2)CC1 ZINC000001003739 487469996 /nfs/dbraw/zinc/46/99/96/487469996.db2.gz 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/nfs/dbraw/zinc/49/68/10/488496810.db2.gz ATGNQRVBPYUOSC-LBPRGKRZSA-N 0 2 374.397 0.588 50 0 FCAALN O=C([C@H]1COc2ccccc2O1)N1CCc2nc3cc[nH]n3c(=O)c2C1 ZINC000102990485 488499206 /nfs/dbraw/zinc/49/92/06/488499206.db2.gz XUOIJKDCLBVHBE-OAHLLOKOSA-N 0 2 352.350 0.747 50 0 FCAALN O=C([O-])CCc1cc2n(n1)CCC[N@H+](C[C@@H]1CCCS(=O)(=O)C1)C2 ZINC000072447150 835998176 /nfs/dbraw/zinc/99/81/76/835998176.db2.gz JLCBUVOEUMLXBR-ZDUSSCGKSA-N 0 2 355.460 0.931 50 0 FCAALN O=C([O-])CCc1cc2n(n1)CCC[N@@H+](C[C@@H]1CCCS(=O)(=O)C1)C2 ZINC000072447150 835998181 /nfs/dbraw/zinc/99/81/81/835998181.db2.gz JLCBUVOEUMLXBR-ZDUSSCGKSA-N 0 2 355.460 0.931 50 0 FCAALN C[N@@H+]1CCO[C@@H]2CN(C(=O)c3cc(Cl)ccc3[N-]S(C)(=O)=O)C[C@@H]21 ZINC000413854633 529786277 /nfs/dbraw/zinc/78/62/77/529786277.db2.gz MEVTXOXZFPDPES-UONOGXRCSA-N 0 2 373.862 0.867 50 0 FCAALN C[N@H+]1CCO[C@@H]2CN(C(=O)c3cc(Cl)ccc3[N-]S(C)(=O)=O)C[C@@H]21 ZINC000413854633 529786278 /nfs/dbraw/zinc/78/62/78/529786278.db2.gz MEVTXOXZFPDPES-UONOGXRCSA-N 0 2 373.862 0.867 50 0 FCAALN COc1ccc(OC)c([C@@H]2CC(c3c(O)n(C)c(NN)nc3=O)=NN2)c1 ZINC000009190201 204356686 /nfs/dbraw/zinc/35/66/86/204356686.db2.gz MKYGFZUBCMDDCI-JTQLQIEISA-N 0 2 360.374 0.227 50 0 FCAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)no1 ZINC000055175468 205209802 /nfs/dbraw/zinc/20/98/02/205209802.db2.gz DORWWTNMIFGWBF-UHFFFAOYSA-N 0 2 350.356 0.334 50 0 FCAALN COc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)cc1OC ZINC000101761575 205965193 /nfs/dbraw/zinc/96/51/93/205965193.db2.gz CORYGRZETQHEOA-SNVBAGLBSA-N 0 2 360.370 0.246 50 0 FCAALN CN(C)C(=O)Cn1cnc(NS(=O)(=O)c2cnc3ccccc3c2)n1 ZINC000170617498 206275892 /nfs/dbraw/zinc/27/58/92/206275892.db2.gz UXKXWPBHAPVMEM-UHFFFAOYSA-N 0 2 360.399 0.715 50 0 FCAALN C[N@H+](CC(=O)N[C@@H]1COCC[C@@H]1OCC(=O)[O-])Cc1ccccc1F ZINC000219743311 206390925 /nfs/dbraw/zinc/39/09/25/206390925.db2.gz KMRYMPAAJAGMTR-CABCVRRESA-N 0 2 354.378 0.632 50 0 FCAALN C[N@@H+](CC(=O)N[C@@H]1COCC[C@@H]1OCC(=O)[O-])Cc1ccccc1F ZINC000219743311 206390929 /nfs/dbraw/zinc/39/09/29/206390929.db2.gz KMRYMPAAJAGMTR-CABCVRRESA-N 0 2 354.378 0.632 50 0 FCAALN Nc1cc(N2CCC3(C[C@H](C(=O)[O-])N(C(=O)C4CC4)C3)CC2)nc(N)[nH+]1 ZINC000072430881 136147031 /nfs/dbraw/zinc/14/70/31/136147031.db2.gz VCAQCXRPSNDIJB-LLVKDONJSA-N 0 2 360.418 0.323 50 0 FCAALN Nc1cc(N2CCC3(C[C@H](C(=O)[O-])N(C(=O)C4CC4)C3)CC2)[nH+]c(N)n1 ZINC000072430881 136147032 /nfs/dbraw/zinc/14/70/32/136147032.db2.gz VCAQCXRPSNDIJB-LLVKDONJSA-N 0 2 360.418 0.323 50 0 FCAALN O=C([O-])C[C@H]1CN(C(=O)C[NH+]2Cc3ccccc3C2)C[C@H]1c1cn[nH]n1 ZINC000299770161 488872937 /nfs/dbraw/zinc/87/29/37/488872937.db2.gz ZSDBBCLRGYSYTK-LSDHHAIUSA-N 0 2 355.398 0.837 50 0 FCAALN CCC1=NN=C(c2ccccc2)[C@H](c2c(O)n(C)c(=O)n(C)c2=O)N1O ZINC000075286698 488396638 /nfs/dbraw/zinc/39/66/38/488396638.db2.gz PRFVWSYBHBLXPW-AWEZNQCLSA-N 0 2 357.370 0.748 50 0 FCAALN CC[C@@H](C)c1nnc([C@H](C)NC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)[nH]1 ZINC000225415174 488449880 /nfs/dbraw/zinc/44/98/80/488449880.db2.gz 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COc1cccc(CN2C[C@@H](C(=O)NCc3n[nH]c(=O)[nH]3)CCC2=O)c1 ZINC000091586932 525956090 /nfs/dbraw/zinc/95/60/90/525956090.db2.gz QGXJTPCXCJOJLE-LBPRGKRZSA-N 0 2 359.386 0.162 50 0 FCAALN O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1CCC(=O)N(Cc2ccccc2F)C1 ZINC000091504779 526457247 /nfs/dbraw/zinc/45/72/47/526457247.db2.gz MDAYSSLAUCJXEF-GFCCVEGCSA-N 0 2 361.377 0.335 50 0 FCAALN O=C(Cn1[n-]c(=O)ccc1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000007989295 204314089 /nfs/dbraw/zinc/31/40/89/204314089.db2.gz CVSDPFCHSBZXDS-QPJJXVBHSA-N 0 2 354.410 0.394 50 0 FCAALN O=C1N=C2N[C@@H]3C(Br)=CC=C(Br)[C@H]3N=C2C(=O)N1 ZINC000003213351 487470640 /nfs/dbraw/zinc/47/06/40/487470640.db2.gz QUMYHICJRBDRME-PHDIDXHHSA-N 0 2 373.992 0.987 50 0 FCAALN CC[NH+](CC)Cc1cnc2c(C(=O)NCC[NH+]3CCOCC3)cnn2c1 ZINC000067880254 488357573 /nfs/dbraw/zinc/35/75/73/488357573.db2.gz NXLOYIRTJXRVEW-UHFFFAOYSA-N 0 2 360.462 0.633 50 0 FCAALN CC(=O)Nc1cccc(NC(=O)C[C@H](CN2CC[NH+](C)CC2)C(=O)[O-])c1 ZINC000071286939 488377004 /nfs/dbraw/zinc/37/70/04/488377004.db2.gz YVWIISMZZBDTGS-CQSZACIVSA-N 0 2 362.430 0.922 50 0 FCAALN O=C([O-])C[N@@H+]1CCN(CCSc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077439978 488413693 /nfs/dbraw/zinc/41/36/93/488413693.db2.gz RFMXGCLAVKWVDY-LSDHHAIUSA-N 0 2 370.496 0.647 50 0 FCAALN O=C([O-])C[N@H+]1CCN(CCSc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077439978 488413694 /nfs/dbraw/zinc/41/36/94/488413694.db2.gz RFMXGCLAVKWVDY-LSDHHAIUSA-N 0 2 370.496 0.647 50 0 FCAALN CC[C@H](C)c1nnc([C@@H](C)NC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)[nH]1 ZINC000225415203 488449894 /nfs/dbraw/zinc/44/98/94/488449894.db2.gz PGWFSKQXKGTBLF-JGVFFNPUSA-N 0 2 357.374 0.734 50 0 FCAALN CN(C)C(=O)Cn1cnc(NS(=O)(=O)c2ccc(F)cc2Cl)n1 ZINC000225427433 488449968 /nfs/dbraw/zinc/44/99/68/488449968.db2.gz VFBZLIAMCCUBJF-UHFFFAOYSA-N 0 2 361.786 0.960 50 0 FCAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)cc1OC ZINC000101761570 488496362 /nfs/dbraw/zinc/49/63/62/488496362.db2.gz CORYGRZETQHEOA-JTQLQIEISA-N 0 2 360.370 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0.958 50 0 FCAALN O=C([O-])C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000035126636 206937426 /nfs/dbraw/zinc/93/74/26/206937426.db2.gz ZHZWEONESTYPPD-UHFFFAOYSA-N 0 2 363.233 0.840 50 0 FCAALN C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C\C(=O)[O-])cc2)CC1 ZINC000004657164 207035869 /nfs/dbraw/zinc/03/58/69/207035869.db2.gz QZBAALRRMMUOIK-SREVYHEPSA-N 0 2 353.400 0.202 50 0 FCAALN Cc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)[nH]c1=O ZINC000005695607 207112673 /nfs/dbraw/zinc/11/26/73/207112673.db2.gz YGDVONWXVSYKCS-UHFFFAOYSA-N 0 2 365.440 0.853 50 0 FCAALN CCONC(=O)CNC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000032902775 208053923 /nfs/dbraw/zinc/05/39/23/208053923.db2.gz GFQLZGMCPJUEFM-UHFFFAOYSA-N 0 2 357.432 0.515 50 0 FCAALN C[NH+]1CCN(C[C@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)[O-])CC1 ZINC000061721461 208599473 /nfs/dbraw/zinc/59/94/73/208599473.db2.gz GSFNDNOFPOLJHT-ZDUSSCGKSA-N 0 2 363.414 0.735 50 0 FCAALN O=C([O-])C1(n2ccnc2)CCN(c2nc(N3CC[C@H](O)C3)cc[nH+]2)CC1 ZINC000072429070 136146794 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BDVYAKYTDOMOSN-CYBMUJFWSA-N 0 2 374.397 0.588 50 0 FCAALN CCOc1ccc(Cc2n[n-]c(NCC[NH+]3CCOCC3)nc2=O)cc1 ZINC000022996391 487628592 /nfs/dbraw/zinc/62/85/92/487628592.db2.gz JZPUVERVMNUHBE-UHFFFAOYSA-N 0 2 359.430 0.899 50 0 FCAALN Cc1ccc(OC2(C(=O)[O-])CCN(S(=O)(=O)N(C)C)CC2)c(C)[nH+]1 ZINC000072420533 488380415 /nfs/dbraw/zinc/38/04/15/488380415.db2.gz FWHOMYNLHBLNAH-UHFFFAOYSA-N 0 2 357.432 0.803 50 0 FCAALN CCc1[nH+]c(C)ccc1OCC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)[O-] ZINC000219391265 488444180 /nfs/dbraw/zinc/44/41/80/488444180.db2.gz ULUJBZTUKHQZAM-UKRRQHHQSA-N 0 2 352.387 0.706 50 0 FCAALN CC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cnnn2C)cc1 ZINC000225616972 488450673 /nfs/dbraw/zinc/45/06/73/488450673.db2.gz QJULSONDWIWORA-UHFFFAOYSA-N 0 2 359.433 0.303 50 0 FCAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000101901857 488496725 /nfs/dbraw/zinc/49/67/25/488496725.db2.gz XCQJWLDFLCEWMB-DGCLKSJQSA-N 0 2 353.375 0.468 50 0 FCAALN Cc1nn2c(ncc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)c2=O)[nH]1 ZINC000102260526 488497079 /nfs/dbraw/zinc/49/70/79/488497079.db2.gz OBFGSGNNVJYQPX-UHFFFAOYSA-N 0 2 358.402 0.201 50 0 FCAALN CC(C)Nc1cc(-c2ccc(C(=O)NCc3nn[nH]n3)cc2)nc(N)n1 ZINC000534584515 490385111 /nfs/dbraw/zinc/38/51/11/490385111.db2.gz CRCHOXKVFMZSFJ-UHFFFAOYSA-N 0 2 353.390 0.411 50 0 FCAALN COc1cccc(OC)c1-c1[nH]c(=O)[nH]c1-c1c(O)n(C)c(=O)n(C)c1=O ZINC000604419041 492060560 /nfs/dbraw/zinc/06/05/60/492060560.db2.gz OLQSBVOHDDASMH-UHFFFAOYSA-N 0 2 374.353 0.934 50 0 FCAALN Cn1c(-c2ccc(O)cc2)c(-c2c(O)n(C)c(=O)n(C)c2=O)n(C)c1=O ZINC000604418758 492060661 /nfs/dbraw/zinc/06/06/61/492060661.db2.gz ZECCPYDTQHWEFK-UHFFFAOYSA-N 0 2 358.354 0.230 50 0 FCAALN Cc1nc(N2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)c2c([nH+]1)CCC2 ZINC000096162597 527095172 /nfs/dbraw/zinc/09/51/72/527095172.db2.gz PCOYALXOBXFNMH-BDJLRTHQSA-N 0 2 366.443 0.056 50 0 FCAALN CCOc1ccccc1[C@@H]1CC(c2c(O)[nH]c(=O)n(C)c2=O)=NN1C(C)=O ZINC000101766014 209230237 /nfs/dbraw/zinc/23/02/37/209230237.db2.gz 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