smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000001576274 206385419 /nfs/dbraw/zinc/38/54/19/206385419.db2.gz FRTCNMCYVTWWKK-DOPJRALCSA-N 0 3 398.463 -0.021 40 0 GBABHN CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004899610 570421612 /nfs/dbraw/zinc/42/16/12/570421612.db2.gz IBMVEYRWAWIOTN-AVGNSLFASA-N 0 3 384.481 -0.817 40 0 GBABHN C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000005706884 204148060 /nfs/dbraw/zinc/14/80/60/204148060.db2.gz FRTCNMCYVTWWKK-KKXDTOCCSA-N 0 3 398.463 -0.021 40 0 GBABHN C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000005706885 570452299 /nfs/dbraw/zinc/45/22/99/570452299.db2.gz FRTCNMCYVTWWKK-BVGQSLNGSA-N 0 3 398.463 -0.021 40 0 GBABHN C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000005706886 570452071 /nfs/dbraw/zinc/45/20/71/570452071.db2.gz FRTCNMCYVTWWKK-JEBQAFNWSA-N 0 3 398.463 -0.021 40 0 GBABHN CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN(C)C)nn1 ZINC000008299052 291093830 /nfs/dbraw/zinc/09/38/30/291093830.db2.gz NDAMGHYCGWTIEE-UAGQMJEPSA-N 0 3 377.493 -0.698 40 0 biogenic,in-vitro GBABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccccc2)[C@@H](O)[C@@H]1O ZINC000008643327 570535943 /nfs/dbraw/zinc/53/59/43/570535943.db2.gz ICXNSBZFUXLXKG-XOSAIJSUSA-N 0 3 380.445 -0.635 40 0 biogenic,in-vitro GBABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O ZINC000008643744 221048573 /nfs/dbraw/zinc/04/85/73/221048573.db2.gz UGBOUVVBVAYYMM-HDEZJCGLSA-N 0 3 383.420 -0.887 40 0 biogenic,in-vitro GBABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O ZINC000008643762 560210699 /nfs/dbraw/zinc/21/06/99/560210699.db2.gz JVWXDBBGCGOEKX-HDEZJCGLSA-N 0 3 386.493 -0.825 40 0 biogenic,in-vitro GBABHN COc1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(C(C)=O)CC3)[C@H]2O)cc1 ZINC000012483089 208770474 /nfs/dbraw/zinc/77/04/74/208770474.db2.gz UHHQGQGWXUUCAS-LTFPLMDUSA-N 0 3 391.468 -0.198 40 0 biogenic,in-vitro GBABHN NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(F)cc3)[C@@H]2O)CC1 ZINC000012529672 291097672 /nfs/dbraw/zinc/09/76/72/291097672.db2.gz RVOGUJWVVJVYDS-ZQOJQMTGSA-N 0 3 379.432 -0.034 40 0 biogenic,in-vitro GBABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@@H]1O ZINC000012603662 209985130 /nfs/dbraw/zinc/98/51/30/209985130.db2.gz UGBOUVVBVAYYMM-XOSAIJSUSA-N 0 3 383.420 -0.887 40 0 biogenic,in-vitro GBABHN Cc1ccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)cc1 ZINC000012603861 221214487 /nfs/dbraw/zinc/21/44/87/221214487.db2.gz QSVYDPWMNJENRM-CIRFHOKZSA-N 0 3 394.472 -0.326 40 0 biogenic,in-vitro GBABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O ZINC000012603864 560213305 /nfs/dbraw/zinc/21/33/05/560213305.db2.gz ICXNSBZFUXLXKG-HDEZJCGLSA-N 0 3 380.445 -0.635 40 0 biogenic,in-vitro GBABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O ZINC000012603865 560213299 /nfs/dbraw/zinc/21/32/99/560213299.db2.gz GSORDLIFNBCYKN-HDEZJCGLSA-N 0 3 398.435 -0.496 40 0 biogenic,in-vitro GBABHN Cc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)cc1 ZINC000012603870 560213284 /nfs/dbraw/zinc/21/32/84/560213284.db2.gz FYJKYVJFCUKQGA-CIRFHOKZSA-N 0 3 379.457 -0.718 40 0 biogenic,in-vitro GBABHN COc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCC(N)=O ZINC000016195365 570911755 /nfs/dbraw/zinc/91/17/55/570911755.db2.gz VLWGLGXWUFNQJK-UHFFFAOYSA-N 0 3 398.807 -0.303 40 0 GBABHN CN(C)CCn1nc([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)c2cccnc21 ZINC000019583198 571014030 /nfs/dbraw/zinc/01/40/30/571014030.db2.gz QXNCBZIZKFXHHM-CYBMUJFWSA-N 0 3 394.501 -0.142 40 0 GBABHN CN(C)CCn1nc([C@H]2CCN(C(=O)CNS(C)(=O)=O)C2)c2cccnc21 ZINC000019583201 210270820 /nfs/dbraw/zinc/27/08/20/210270820.db2.gz QXNCBZIZKFXHHM-ZDUSSCGKSA-N 0 3 394.501 -0.142 40 0 GBABHN CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCCN2CCN(C)CC2)C1 ZINC000020040773 530077518 /nfs/dbraw/zinc/07/75/18/530077518.db2.gz FLTDPKBBWNEPRR-OAHLLOKOSA-N 0 3 375.539 -0.742 40 0 GBABHN CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCCN2CCN(C)CC2)C1 ZINC000020040776 530077622 /nfs/dbraw/zinc/07/76/22/530077622.db2.gz FLTDPKBBWNEPRR-HNNXBMFYSA-N 0 3 375.539 -0.742 40 0 GBABHN COc1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(C(N)=O)CC3)[C@H]2O)cc1 ZINC000020463880 560092869 /nfs/dbraw/zinc/09/28/69/560092869.db2.gz GRMXINZTMXDWTK-YFYQMDMQSA-N 0 3 391.468 -0.165 40 0 biogenic,in-vitro GBABHN COc1ccccc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(C(N)=O)CC2)[C@H]1O ZINC000020463905 560092923 /nfs/dbraw/zinc/09/29/23/560092923.db2.gz OTJXQFMBNPAKPM-YFYQMDMQSA-N 0 3 391.468 -0.165 40 0 biogenic,in-vitro GBABHN COc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)cc1 ZINC000020464943 291095726 /nfs/dbraw/zinc/09/57/26/291095726.db2.gz CKKYVBYZZVPHPY-VSZNYVQBSA-N 0 3 381.473 -0.592 40 0 biogenic,in-vitro GBABHN COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCN(C)C)c1 ZINC000020464977 575367459 /nfs/dbraw/zinc/36/74/59/575367459.db2.gz BWURLDYKGLHQRG-VSZNYVQBSA-N 0 3 396.488 -0.201 40 0 biogenic,in-vitro GBABHN CN1CCN(CCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 ZINC000022934625 570338203 /nfs/dbraw/zinc/33/82/03/570338203.db2.gz ONALZKATBXJPIL-UHFFFAOYSA-N 0 3 380.470 -0.415 40 0 GBABHN CN1CCN(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)CC1 ZINC000030856405 570498846 /nfs/dbraw/zinc/49/88/46/570498846.db2.gz OMWNQMZVTBKBCK-KRWDZBQOSA-N 0 3 396.513 -0.033 40 0 GBABHN CN1CCN(CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)CC1 ZINC000030856412 570498801 /nfs/dbraw/zinc/49/88/01/570498801.db2.gz OMWNQMZVTBKBCK-QGZVFWFLSA-N 0 3 396.513 -0.033 40 0 GBABHN COc1cc([C@@H]2C(S(C)(=O)=O)C(=O)C(=O)N2CCNCCO)ccc1O ZINC000035323654 570312962 /nfs/dbraw/zinc/31/29/62/570312962.db2.gz HTGLMBXQQYDLIW-CYBMUJFWSA-N 0 3 386.426 -0.320 40 0 GBABHN COc1cc([C@H]2C(S(C)(=O)=O)C(=O)C(=O)N2CCNCCO)ccc1O ZINC000035323657 212111147 /nfs/dbraw/zinc/11/11/47/212111147.db2.gz HTGLMBXQQYDLIW-ZDUSSCGKSA-N 0 3 386.426 -0.320 40 0 GBABHN CC(=O)Oc1ccc(C[C@H](NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-])cc1 ZINC000064219488 570753662 /nfs/dbraw/zinc/75/36/62/570753662.db2.gz YSCICEYTNFLQFG-KGLIPLIRSA-N 0 3 379.417 -0.686 40 0 GBABHN CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-])cc1 ZINC000064219490 570753640 /nfs/dbraw/zinc/75/36/40/570753640.db2.gz YSCICEYTNFLQFG-ZIAGYGMSSA-N 0 3 379.417 -0.686 40 0 GBABHN CC(=O)N1CCC(N[C@@H]2CO[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2O)CC1 ZINC000077264601 560046453 /nfs/dbraw/zinc/04/64/53/560046453.db2.gz RJNXIZVEXKDHRX-KURKYZTESA-N 0 3 397.497 -0.306 40 0 biogenic,in-vitro GBABHN CN(C)c1cnnc(N2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)c1 ZINC000224310955 136206637 /nfs/dbraw/zinc/20/66/37/136206637.db2.gz YFSJHFYBAZJFAA-UHFFFAOYSA-N 0 3 396.517 -0.137 40 0 GBABHN CC(=O)N[C@@H]1C[C@@H](O)CN(Cc2cccc(CN3CCOCC3)c2)C[C@H]1O ZINC000257204108 570487514 /nfs/dbraw/zinc/48/75/14/570487514.db2.gz ATBUXLXCOBTKHT-VAMGGRTRSA-N 0 3 377.485 -0.049 40 0 GBABHN C[C@@]1(O)CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]1n1ccc(=O)[nH]c1=O ZINC000257222010 212004678 /nfs/dbraw/zinc/00/46/78/212004678.db2.gz DRNIRWKDSYDQDF-QMTMVMCOSA-N 0 3 388.424 -0.251 40 0 GBABHN [NH3+]CCOc1cccc(C(=O)N2C[C@@H](O)[C@H](n3cc(F)c(=O)[n-]c3=O)C2)c1 ZINC000257235488 570766462 /nfs/dbraw/zinc/76/64/62/570766462.db2.gz GYBLYVINXLRXKG-ZIAGYGMSSA-N 0 3 378.360 -0.517 40 0 GBABHN CN1CCN(C[C@]2(O)CCCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)CC1 ZINC000257240363 570768042 /nfs/dbraw/zinc/76/80/42/570768042.db2.gz HTCWBPNYYGAOTF-IBGZPJMESA-N 0 3 395.504 -0.692 40 0 GBABHN CN1CCN(C[C@@]2(O)CCCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)CC1 ZINC000257240364 570767861 /nfs/dbraw/zinc/76/78/61/570767861.db2.gz HTCWBPNYYGAOTF-LJQANCHMSA-N 0 3 395.504 -0.692 40 0 GBABHN O=C(CNC(=O)c1cncc(O)c1)N1CCC[C@@](O)(CN2CCOCC2)CC1 ZINC000257241058 570768358 /nfs/dbraw/zinc/76/83/58/570768358.db2.gz HWKUUHPOMUEIKE-IBGZPJMESA-N 0 3 392.456 -0.407 40 0 GBABHN O=C(CNC(=O)c1cncc(O)c1)N1CCC[C@](O)(CN2CCOCC2)CC1 ZINC000257241059 570768397 /nfs/dbraw/zinc/76/83/97/570768397.db2.gz HWKUUHPOMUEIKE-LJQANCHMSA-N 0 3 392.456 -0.407 40 0 GBABHN CC(=O)N1C[C@H](O)C[C@@H](NCc2ccc(OCCOCCO)cc2)[C@H](O)C1 ZINC000257251120 570488004 /nfs/dbraw/zinc/48/80/04/570488004.db2.gz JPLNJFMRFBOXAB-BHIYHBOVSA-N 0 3 382.457 -0.494 40 0 GBABHN [NH3+]CCCCC(=O)N1C[C@H](O)[C@@H](n2cc(Br)c(=O)[n-]c2=O)C1 ZINC000257257515 206168122 /nfs/dbraw/zinc/16/81/22/206168122.db2.gz KPYUVUDFWRAGSX-UWVGGRQHSA-N 0 3 375.223 -0.415 40 0 GBABHN COCC(=O)N[C@@H]1CN(Cc2ccc(OCCN(C)C)c(OC)c2)C[C@H]1O ZINC000257267141 570488794 /nfs/dbraw/zinc/48/87/94/570488794.db2.gz MGCKIJCECOLWBF-HZPDHXFCSA-N 0 3 381.473 -0.057 40 0 GBABHN [NH3+]CCCOc1cccc(C(=O)N2C[C@@H](O)[C@H](n3cc(F)c(=O)[n-]c3=O)C2)c1 ZINC000257274555 570774064 /nfs/dbraw/zinc/77/40/64/570774064.db2.gz NLOAEZJHYWSQLS-HUUCEWRRSA-N 0 3 392.387 -0.126 40 0 GBABHN C[C@@]1(O)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC[C@H]1n1ccc(=O)[nH]c1=O ZINC000257286708 209069218 /nfs/dbraw/zinc/06/92/18/209069218.db2.gz PMRUOFUSAVDRIG-QMTMVMCOSA-N 0 3 388.424 -0.251 40 0 GBABHN CN1[C@H]2C[C@@]3(C)[C@@H]1CC[C@@H](CN(C(=O)[C@H]1CCCN(CC(N)=O)C1)C2)[C@H]3O ZINC000257292661 209068742 /nfs/dbraw/zinc/06/87/42/209068742.db2.gz QMMKVXSVGBTLTC-HZORIUTHSA-N 0 3 378.517 -0.124 40 0 GBABHN CN1[C@H]2C[C@@]3(C)[C@@H]1CC[C@@H](CN(C(=O)[C@@H]1CCCN(CC(N)=O)C1)C2)[C@H]3O ZINC000257292662 209068208 /nfs/dbraw/zinc/06/82/08/209068208.db2.gz QMMKVXSVGBTLTC-QWTNRPNDSA-N 0 3 378.517 -0.124 40 0 GBABHN [NH3+]CCOc1ccc(C(=O)N2C[C@@H](O)[C@H](n3cc(F)c(=O)[n-]c3=O)C2)cc1 ZINC000257294026 570776860 /nfs/dbraw/zinc/77/68/60/570776860.db2.gz QSDAIXWZLUOECM-ZIAGYGMSSA-N 0 3 378.360 -0.517 40 0 GBABHN COc1cc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)ccc1OCCN(C)C ZINC000257310936 570489158 /nfs/dbraw/zinc/48/91/58/570489158.db2.gz UHGGUMKEQSOWIQ-HUUCEWRRSA-N 0 3 387.502 -0.270 40 0 GBABHN CC(=O)NCCCC[C@H](N)C(=O)N1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)C1 ZINC000257325121 209076824 /nfs/dbraw/zinc/07/68/24/209076824.db2.gz WRNXNBHPZJINJK-PMUMKWKESA-N 0 3 395.460 -0.893 40 0 GBABHN [NH3+]CCOc1ccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Cl)c(=O)[n-]c3=O)C2)cc1 ZINC000257334149 209079241 /nfs/dbraw/zinc/07/92/41/209079241.db2.gz YESLXSLECOLQJI-KBPBESRZSA-N 0 3 394.815 -0.002 40 0 GBABHN CC(=O)N1C[C@H](O)C[C@@H](NCc2cccc(CN3CCOCC3)c2)[C@H](O)C1 ZINC000257337830 570486834 /nfs/dbraw/zinc/48/68/34/570486834.db2.gz YUOYVXPCLXXZEV-VAMGGRTRSA-N 0 3 377.485 -0.049 40 0 GBABHN CN(C)CCNC(=O)c1nnc2n1C[C@@H]1CN(C(=O)c3ccnn3C)C[C@@H]1C2 ZINC000306128585 570938250 /nfs/dbraw/zinc/93/82/50/570938250.db2.gz HFNMUSRDLUUCPR-STQMWFEESA-N 0 3 386.460 -0.753 40 0 GBABHN CN(C)CCNC(=O)c1nnc2n1C1(CCN(c3ncccn3)CC1)COC2 ZINC000306133027 212049274 /nfs/dbraw/zinc/04/92/74/212049274.db2.gz LZLNBCCTPSTARV-UHFFFAOYSA-N 0 3 386.460 -0.115 40 0 GBABHN CN(C)CCn1nc2n(c(=O)c1=O)CCC21CCN(S(=O)(=O)C2CC2)CC1 ZINC000306136578 209103399 /nfs/dbraw/zinc/10/33/99/209103399.db2.gz PXKQUKFDQUBNDV-UHFFFAOYSA-N 0 3 397.501 -0.804 40 0 GBABHN CN(C)CCNC(=O)c1nnc2n1C[C@@H]1CN(C(=O)c3ccn(C)n3)C[C@@H]1C2 ZINC000306141380 209106454 /nfs/dbraw/zinc/10/64/54/209106454.db2.gz VTYKXVCREFPXTF-STQMWFEESA-N 0 3 386.460 -0.753 40 0 GBABHN CN(C)CCNc1nc(NCCN2CCN(C)CC2)cc(C(F)(F)F)n1 ZINC000328989119 570210726 /nfs/dbraw/zinc/21/07/26/570210726.db2.gz IIYYFCYVNANSGZ-UHFFFAOYSA-N 0 3 375.443 -0.028 40 0 GBABHN O=C1N[C@@H]2CN[C@@H](C2)C(=O)NC[C@H]2O[C@H](CCOc3ccccc31)CC[C@@H]2O ZINC000514287694 570404008 /nfs/dbraw/zinc/40/40/08/570404008.db2.gz ZFPUVJXFCRKRCY-WSLKZVHASA-N 0 3 389.452 -0.046 40 0 GBABHN CC(=O)NCc1ccc(S(=O)(=O)N(CCN)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575420772 530300656 /nfs/dbraw/zinc/30/06/56/530300656.db2.gz DWXKZTHRAKOAJN-AWEZNQCLSA-N 0 3 389.499 -0.541 40 0 GBABHN CC(=O)NCc1ccc(S(=O)(=O)N(CCN)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575420773 530300775 /nfs/dbraw/zinc/30/07/75/530300775.db2.gz DWXKZTHRAKOAJN-CQSZACIVSA-N 0 3 389.499 -0.541 40 0 GBABHN NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000575421649 530300592 /nfs/dbraw/zinc/30/05/92/530300592.db2.gz KNTZUBJQDOUXFN-CVEARBPZSA-N 0 3 384.479 -0.053 40 0 GBABHN NCCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000575421652 530300628 /nfs/dbraw/zinc/30/06/28/530300628.db2.gz KNTZUBJQDOUXFN-HOTGVXAUSA-N 0 3 384.479 -0.053 40 0 GBABHN NCCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000575421653 530300749 /nfs/dbraw/zinc/30/07/49/530300749.db2.gz KNTZUBJQDOUXFN-HZPDHXFCSA-N 0 3 384.479 -0.053 40 0 GBABHN NCCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000575421654 530300597 /nfs/dbraw/zinc/30/05/97/530300597.db2.gz KNTZUBJQDOUXFN-JKSUJKDBSA-N 0 3 384.479 -0.053 40 0 GBABHN COc1ccc(C)cc1S(=O)(=O)N(CCN)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000575423365 530301038 /nfs/dbraw/zinc/30/10/38/530301038.db2.gz POIIHRTWLGBYCO-NEPJUHHUSA-N 0 3 378.472 -0.889 40 0 GBABHN 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