smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH+]1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(C)ccc1O2 ZINC000019219531 212005764 /nfs/dbraw/zinc/00/57/64/212005764.db2.gz ICKJIWNUBPUTNC-UHFFFAOYSA-N 1 1 348.468 1.617 40 30 EDEBMO N#Cc1cc(C[N@@H+]2C[C@H](C(=O)NC3CCC3)[C@H]3OCC[C@H]32)ccc1F ZINC000108526699 204265331 /nfs/dbraw/zinc/26/53/31/204265331.db2.gz UMQTZOYIQVHWAT-CGTJXYLNSA-N 1 1 343.402 1.955 40 30 EDEBMO N#Cc1cc(C[N@H+]2C[C@H](C(=O)NC3CCC3)[C@H]3OCC[C@H]32)ccc1F ZINC000108526699 204265336 /nfs/dbraw/zinc/26/53/36/204265336.db2.gz UMQTZOYIQVHWAT-CGTJXYLNSA-N 1 1 343.402 1.955 40 30 EDEBMO N#Cc1cccc(C[N@H+]2CC[C@@]3(CC(C(=O)NCC4CC4)=NO3)C2)c1 ZINC000096225479 442093799 /nfs/dbraw/zinc/09/37/99/442093799.db2.gz NZUWLMJEGBAFOZ-LJQANCHMSA-N 1 1 338.411 1.805 40 30 EDEBMO N#Cc1cccc(C[N@@H+]2CC[C@@]3(CC(C(=O)NCC4CC4)=NO3)C2)c1 ZINC000096225479 442093807 /nfs/dbraw/zinc/09/38/07/442093807.db2.gz NZUWLMJEGBAFOZ-LJQANCHMSA-N 1 1 338.411 1.805 40 30 EDEBMO COCCN1C[C@]2(CC1=O)COCC[N@@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104446 448687120 /nfs/dbraw/zinc/68/71/20/448687120.db2.gz NGMAQPVGKMTAJZ-LJQANCHMSA-N 1 1 343.427 1.256 40 30 EDEBMO C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1 ZINC000008300605 264243689 /nfs/dbraw/zinc/24/36/89/264243689.db2.gz YSRCEFDPRAXWRC-HRCADAONSA-N 1 1 329.425 1.180 40 30 biogenic,in-vitro EDEBMO C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1 ZINC000008300605 264243691 /nfs/dbraw/zinc/24/36/91/264243691.db2.gz YSRCEFDPRAXWRC-HRCADAONSA-N 1 1 329.425 1.180 40 30 biogenic,in-vitro EDEBMO S=C(NCCC[NH+]1CCOCC1)N/N=C1\CCCc2ccccc21 ZINC000102976569 441173593 /nfs/dbraw/zinc/17/35/93/441173593.db2.gz ATHQPZJQUIFJKE-LVZFUZTISA-N 1 1 346.500 1.913 40 30 EDEBMO C[C@H](O)C(=O)[C@H](O)C(=CNNc1ccccc1)[NH2+]Nc1ccccc1 ZINC000005734778 525843951 /nfs/dbraw/zinc/84/39/51/525843951.db2.gz LUUVKBNRGZNGPZ-XTFGQQSCSA-N 1 1 342.399 1.655 40 30 EDEBMO C=CC[NH+]1CCN([C@H](CCC)c2nnnn2C[C@@H]2CCCO2)CC1 ZINC000019501886 441257818 /nfs/dbraw/zinc/25/78/18/441257818.db2.gz MSYOBYFZGNDBPO-JKSUJKDBSA-N 1 1 334.468 1.497 40 30 EDEBMO N#Cc1cccc(C[N@@H+]2CC[C@@H]3O[C@@H](C(=O)N4CCOCC4)C[C@@H]32)c1 ZINC000096183640 442057466 /nfs/dbraw/zinc/05/74/66/442057466.db2.gz DUBXXFJPGYSRSP-OKZBNKHCSA-N 1 1 341.411 1.149 40 30 EDEBMO Cn1ccnc1C[N@@H+]1CC[C@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 ZINC000096238837 442098182 /nfs/dbraw/zinc/09/81/82/442098182.db2.gz QXMGBDZWOAJPTE-IBGZPJMESA-N 1 1 335.411 1.921 40 30 EDEBMO Cn1ccnc1C[N@H+]1CC[C@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 ZINC000096238837 442098189 /nfs/dbraw/zinc/09/81/89/442098189.db2.gz QXMGBDZWOAJPTE-IBGZPJMESA-N 1 1 335.411 1.921 40 30 EDEBMO Cn1cc(C[N@@H+]2CC[C@@H]3[C@@H]2CCN3C(=O)c2cccc(C#N)c2)cn1 ZINC000096184620 442058119 /nfs/dbraw/zinc/05/81/19/442058119.db2.gz OQDXRWORXGZWLU-ZWKOTPCHSA-N 1 1 335.411 1.781 40 30 EDEBMO Cn1cc(C[N@H+]2CC[C@@H]3[C@@H]2CCN3C(=O)c2cccc(C#N)c2)cn1 ZINC000096184620 442058127 /nfs/dbraw/zinc/05/81/27/442058127.db2.gz OQDXRWORXGZWLU-ZWKOTPCHSA-N 1 1 335.411 1.781 40 30 EDEBMO C=CC[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000035395175 441604154 /nfs/dbraw/zinc/60/41/54/441604154.db2.gz UZHSEJADLWPNLE-JEDBISTDSA-N 1 1 327.380 1.301 40 30 EDEBMO N#Cc1cccc(C[N@H+]2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)c1 ZINC000096185806 442061133 /nfs/dbraw/zinc/06/11/33/442061133.db2.gz ICWLHNQMQCMTRB-GBESFXJTSA-N 1 1 327.428 1.622 40 30 EDEBMO C=CCOc1ccc(NC(=O)C(=O)NC[C@H]2CCC[N@@H+]2CC)cc1 ZINC000408709123 447678044 /nfs/dbraw/zinc/67/80/44/447678044.db2.gz OSDDZLUUUARLTN-OAHLLOKOSA-N 1 1 331.416 1.790 40 30 EDEBMO C=CCN1CCN(S(=O)(=O)c2cn(C)cn2)Cc2ccc(C)[nH+]c21 ZINC000096199060 442072583 /nfs/dbraw/zinc/07/25/83/442072583.db2.gz MYVZPFRXPQRJHS-UHFFFAOYSA-N 1 1 347.444 1.320 40 30 EDEBMO C[NH+]1CCN([C@H]2COC3(C2)CCN(c2ccc(C#N)cc2)CC3)CC1 ZINC000096074166 277111990 /nfs/dbraw/zinc/11/19/90/277111990.db2.gz DYVQYTCCGCGKCP-LJQANCHMSA-N 1 1 340.471 1.934 40 30 EDEBMO N#Cc1cccc(C[N@H+]2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)c1 ZINC000096184522 442058199 /nfs/dbraw/zinc/05/81/99/442058199.db2.gz MBIONSGPNBAWIK-SJORKVTESA-N 1 1 331.441 1.699 40 30 EDEBMO N#Cc1cccc(C[N@@H+]2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)c1 ZINC000096184522 442058205 /nfs/dbraw/zinc/05/82/05/442058205.db2.gz MBIONSGPNBAWIK-SJORKVTESA-N 1 1 331.441 1.699 40 30 EDEBMO COCC[N@H+]1C[C@@H](C)[C@]2(C1)COCCN(Cc1cccc(C#N)c1)C2 ZINC000096202378 442078711 /nfs/dbraw/zinc/07/87/11/442078711.db2.gz LERFXFQUKOFQBM-XLIONFOSSA-N 1 1 343.471 1.975 40 30 EDEBMO C=CCN1CCN(C(C)C)C(=O)[C@@]12CC[N@@H+](Cc1cncn1C)C2 ZINC000096229618 442097679 /nfs/dbraw/zinc/09/76/79/442097679.db2.gz YIWFPTYJQYEZKJ-SFHVURJKSA-N 1 1 331.464 1.103 40 30 EDEBMO CC/[NH+]=C1/O[C@@]2(CN1CC(C)C)CN(Cc1ncc[nH]1)CC[C@@H]2O ZINC000257247378 443126099 /nfs/dbraw/zinc/12/60/99/443126099.db2.gz IYTPOXZRISSZDD-ILCKISKLSA-N 1 1 335.452 1.079 40 30 EDEBMO C=C(C)CN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C ZINC000010332960 273483465 /nfs/dbraw/zinc/48/34/65/273483465.db2.gz WXKAIUIMULWMFB-UHFFFAOYSA-N 1 1 344.419 1.325 40 30 EDEBMO C=CCN1CC[N@@H+](C)C2(CCN(C(=O)c3cccnc3)CC2)C1=O ZINC000096050066 441998717 /nfs/dbraw/zinc/99/87/17/441998717.db2.gz BYZPMLUYPPKHRM-UHFFFAOYSA-N 1 1 328.416 1.016 40 30 EDEBMO C=CCN1CC[N@H+](C)C2(CCN(C(=O)c3cccnc3)CC2)C1=O ZINC000096050066 441998721 /nfs/dbraw/zinc/99/87/21/441998721.db2.gz BYZPMLUYPPKHRM-UHFFFAOYSA-N 1 1 328.416 1.016 40 30 EDEBMO C=C(C)C[NH+]1CCN(C(=O)COc2ccc3nsnc3c2)CC1 ZINC000036741140 518605297 /nfs/dbraw/zinc/60/52/97/518605297.db2.gz OMZSCHTUNKQWNG-UHFFFAOYSA-N 1 1 332.429 1.790 40 30 EDEBMO C=CC[N@H+]1CCO[C@@H]2CN(C(=O)COc3ccccc3)CC[C@@H]2C1 ZINC000096249647 442102421 /nfs/dbraw/zinc/10/24/21/442102421.db2.gz BKCFRROXXSPGSG-SJLPKXTDSA-N 1 1 330.428 1.801 40 30 EDEBMO CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCC[N@@H+]1CC=CCC1 ZINC000329088772 539405120 /nfs/dbraw/zinc/40/51/20/539405120.db2.gz ICTGSHHCHGWOHZ-AWEZNQCLSA-N 1 1 329.466 1.409 40 30 EDEBMO CC12CN3CC(C[N@@H+](C1)CC3)/C2=N/N=C/c1ccc2c(c1)OCO2 ZINC000102478082 219206285 /nfs/dbraw/zinc/20/62/85/219206285.db2.gz NVIZDVREVRFTJZ-CONHBWIPSA-N 1 1 326.400 1.458 40 30 EDEBMO COCCNC(=O)[C@H]1C[N@H+](Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@@H]21 ZINC000108529377 441460440 /nfs/dbraw/zinc/46/04/40/441460440.db2.gz WFFHLCXAOBSPPU-USXIJHARSA-N 1 1 347.390 1.049 40 30 EDEBMO COCCNC(=O)[C@H]1C[N@@H+](Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@@H]21 ZINC000108529377 441460444 /nfs/dbraw/zinc/46/04/44/441460444.db2.gz WFFHLCXAOBSPPU-USXIJHARSA-N 1 1 347.390 1.049 40 30 EDEBMO C=CC[NH+]1CCN([C@@H](CCC)c2nnnn2C[C@@H]2CCCO2)CC1 ZINC000019501887 212033295 /nfs/dbraw/zinc/03/32/95/212033295.db2.gz MSYOBYFZGNDBPO-HOTGVXAUSA-N 1 1 334.468 1.497 40 30 EDEBMO N#Cc1ccc(OCC[C@H]2CO[C@H]3C[N@H+](C4CCOCC4)C[C@@H]23)nc1 ZINC000306129225 444285728 /nfs/dbraw/zinc/28/57/28/444285728.db2.gz HXXHPMJXDYOSBE-SZMVWBNQSA-N 1 1 343.427 1.848 40 30 EDEBMO C[N@H+]1C[C@H](COc2ccc(C#N)cn2)CC12CN(Cc1cccnc1)C2 ZINC000585093974 448677086 /nfs/dbraw/zinc/67/70/86/448677086.db2.gz VNPGUAKZIRFDSS-GOSISDBHSA-N 1 1 349.438 1.933 40 30 EDEBMO CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCC[N@@H+]1CC=CCC1 ZINC000329088773 539405261 /nfs/dbraw/zinc/40/52/61/539405261.db2.gz ICTGSHHCHGWOHZ-CQSZACIVSA-N 1 1 329.466 1.409 40 30 EDEBMO C=CC[NH+]1CCN([C@@H](CC(C)C)c2nnnn2C[C@H]2CCCO2)CC1 ZINC000019446833 441257192 /nfs/dbraw/zinc/25/71/92/441257192.db2.gz PROXJPZZKURZLX-SJORKVTESA-N 1 1 348.495 1.743 40 30 EDEBMO C=CCN1CC[C@]2(C[N@@H+](CC(=O)N(C)C)C[C@H]2c2ccccc2)C1=O ZINC000096201899 442077903 /nfs/dbraw/zinc/07/79/03/442077903.db2.gz ZTTQXRVNSBLSMP-FXAWDEMLSA-N 1 1 341.455 1.579 40 30 EDEBMO COc1ccccc1OCCNC(=[NH2+])Nc1ncccc1[N+](=O)[O-] ZINC000225242373 485814808 /nfs/dbraw/zinc/81/48/08/485814808.db2.gz XJCWTZXLFUHEQG-UHFFFAOYSA-N 1 1 331.332 1.804 40 30 EDEBMO COCCN1CCO[C@H]2CC[N@H+](Cc3ccc(F)c(C#N)c3)C[C@@H]21 ZINC000108526362 441458727 /nfs/dbraw/zinc/45/87/27/441458727.db2.gz IHEJNYSTOFGCEU-ROUUACIJSA-N 1 1 333.407 1.619 40 30 EDEBMO COCCN1CCO[C@H]2CC[N@@H+](Cc3ccc(F)c(C#N)c3)C[C@@H]21 ZINC000108526362 441458731 /nfs/dbraw/zinc/45/87/31/441458731.db2.gz IHEJNYSTOFGCEU-ROUUACIJSA-N 1 1 333.407 1.619 40 30 EDEBMO COCCN1C[C@@]2(CC1=O)COCC[N@@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104445 448686163 /nfs/dbraw/zinc/68/61/63/448686163.db2.gz NGMAQPVGKMTAJZ-IBGZPJMESA-N 1 1 343.427 1.256 40 30 EDEBMO Cn1cc(C[N@H+]2CC[C@@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)cn1 ZINC000096238884 442098644 /nfs/dbraw/zinc/09/86/44/442098644.db2.gz URYLGGRWPPNTEA-LJQANCHMSA-N 1 1 335.411 1.921 40 30 EDEBMO Cn1cc(C[N@H+]2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)cn1 ZINC000096109094 442034540 /nfs/dbraw/zinc/03/45/40/442034540.db2.gz YBBCRWQHIKXKAR-AEFFLSMTSA-N 1 1 339.399 1.214 40 30 EDEBMO CN(C)C(=O)N[C@H]1C[N@H+](Cc2cccc(C#N)c2)[C@@H]2CCCO[C@@H]21 ZINC000096186843 442062819 /nfs/dbraw/zinc/06/28/19/442062819.db2.gz PINBCEUIFJAZSK-GVDBMIGSSA-N 1 1 328.416 1.561 40 30 EDEBMO CN(C)C(=O)N[C@H]1C[N@@H+](Cc2cccc(C#N)c2)[C@@H]2CCCO[C@@H]21 ZINC000096186843 442062825 /nfs/dbraw/zinc/06/28/25/442062825.db2.gz PINBCEUIFJAZSK-GVDBMIGSSA-N 1 1 328.416 1.561 40 30 EDEBMO C=CC[N@H+]1CCO[C@@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1 ZINC000096249633 442103587 /nfs/dbraw/zinc/10/35/87/442103587.db2.gz XEWFJSBFCHHWLU-ZIAGYGMSSA-N 1 1 342.486 1.646 40 30 EDEBMO C=CCOc1ccc(NC(=O)C(=O)NC[C@@H]2CCC[N@@H+]2CC)cc1 ZINC000408709120 447677822 /nfs/dbraw/zinc/67/78/22/447677822.db2.gz OSDDZLUUUARLTN-HNNXBMFYSA-N 1 1 331.416 1.790 40 30 EDEBMO C=CC[NH+]1C[C@@H]2C[N@H+](Cc3cccnc3OC)CCC[C@]2(C(=O)[O-])C1 ZINC000096064228 442011591 /nfs/dbraw/zinc/01/15/91/442011591.db2.gz MSUIMQOHCYPGBL-LPHOPBHVSA-N 1 1 345.443 1.875 40 30 EDEBMO C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3cccnc3OC)CCC[C@]2(C(=O)[O-])C1 ZINC000096064228 442011598 /nfs/dbraw/zinc/01/15/98/442011598.db2.gz MSUIMQOHCYPGBL-LPHOPBHVSA-N 1 1 345.443 1.875 40 30 EDEBMO C=CC[N@@H+]1C[C@@H]2C[NH+](Cc3cccnc3OC)CCC[C@]2(C(=O)[O-])C1 ZINC000096064228 442011604 /nfs/dbraw/zinc/01/16/04/442011604.db2.gz MSUIMQOHCYPGBL-LPHOPBHVSA-N 1 1 345.443 1.875 40 30 EDEBMO C=CC[N@H+]1C[C@@H]2C[NH+](Cc3cccnc3OC)CCC[C@]2(C(=O)[O-])C1 ZINC000096064228 442011607 /nfs/dbraw/zinc/01/16/07/442011607.db2.gz MSUIMQOHCYPGBL-LPHOPBHVSA-N 1 1 345.443 1.875 40 30 EDEBMO Cn1cc(C#N)c(NC(=O)[C@@H]2C[N@H+](C(C)(C)C)C[C@H]2C(F)(F)F)n1 ZINC000410542745 447694579 /nfs/dbraw/zinc/69/45/79/447694579.db2.gz RPBZAXYFJHZRDD-GHMZBOCLSA-N 1 1 343.353 2.139 40 30 EDEBMO C[N@H+]1C[C@H](COc2ccc(C#N)cn2)CC12CN(c1ncccn1)C2 ZINC000585093719 448675303 /nfs/dbraw/zinc/67/53/03/448675303.db2.gz AEBMYMJAPCIHIY-OAHLLOKOSA-N 1 1 336.399 1.333 40 30 EDEBMO C=CC[NH+]1CCN([C@@H](CCC)c2nnnn2C[C@H]2CCCO2)CC1 ZINC000019501889 212033211 /nfs/dbraw/zinc/03/32/11/212033211.db2.gz MSYOBYFZGNDBPO-CVEARBPZSA-N 1 1 334.468 1.497 40 30 EDEBMO C=C(C)CN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(CCC)c(=O)n1C ZINC000010329799 441113544 /nfs/dbraw/zinc/11/35/44/441113544.db2.gz WOLWNZZGEAOJLT-UHFFFAOYSA-N 1 1 330.392 1.079 40 30 EDEBMO C#CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1 ZINC000020503925 560093646 /nfs/dbraw/zinc/09/36/46/560093646.db2.gz JYXJODRFZNJPKW-GBESFXJTSA-N 1 1 325.456 1.692 40 30 biogenic,in-vitro EDEBMO C[NH+](C)Cc1cc(CC2(NCc3ccc(C#N)cc3)COC2)no1 ZINC000067897790 215246256 /nfs/dbraw/zinc/24/62/56/215246256.db2.gz OEXFJBJOMXOILL-UHFFFAOYSA-N 1 1 326.400 1.709 40 30 biogenic,in-vitro EDEBMO CN1C[C@@]2(CC[N@H+](C3CCOCC3)C[C@@H]2O)O/C1=N\c1ccccc1 ZINC000257267887 443127097 /nfs/dbraw/zinc/12/70/97/443127097.db2.gz MJGKWSYYUVPYIH-JJORHNJLSA-N 1 1 345.443 1.621 40 30 EDEBMO COCC[N@H+]1CC[C@@]2(C1)COCCN(Cc1cccc(C#N)c1)C2 ZINC000096201978 442077271 /nfs/dbraw/zinc/07/72/71/442077271.db2.gz IGVIDTUKIBIGGS-IBGZPJMESA-N 1 1 329.444 1.729 40 30 EDEBMO Cn1cc(C[N@H+]2CC[C@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)cn1 ZINC000096238835 442098483 /nfs/dbraw/zinc/09/84/83/442098483.db2.gz FCAVEEGJFLSIHY-IBGZPJMESA-N 1 1 335.411 1.921 40 30 EDEBMO CC/[NH+]=C1/O[C@@]2(CN1C)CN(C(=O)/C=C/c1ccccc1)CC[C@@H]2O ZINC000257204557 443124092 /nfs/dbraw/zinc/12/40/92/443124092.db2.gz AVDVRAAGBQTTAX-JIESXSRHSA-N 1 1 343.427 1.370 40 30 EDEBMO CCCC[N@@H+](C)C[C@@H]1OC[C@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O ZINC000514289421 448161031 /nfs/dbraw/zinc/16/10/31/448161031.db2.gz SQDOESHAQWRMIA-YESZJQIVSA-N 1 1 331.416 1.148 40 30 biogenic,in-vitro EDEBMO C[C@H](O)C(=O)[C@H](O)C(=CNNc1ccccc1)[NH2+]Nc1ccccc1 ZINC000104256866 441191579 /nfs/dbraw/zinc/19/15/79/441191579.db2.gz LUUVKBNRGZNGPZ-USTCQORJSA-N 1 1 342.399 1.655 40 30 EDEBMO CN(C)C(=O)N[C@@H]1C[N@H+](Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12 ZINC000096185847 442060621 /nfs/dbraw/zinc/06/06/21/442060621.db2.gz PINBCEUIFJAZSK-BRWVUGGUSA-N 1 1 328.416 1.561 40 30 EDEBMO CN(C)C(=O)N[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12 ZINC000096185847 442060625 /nfs/dbraw/zinc/06/06/25/442060625.db2.gz PINBCEUIFJAZSK-BRWVUGGUSA-N 1 1 328.416 1.561 40 30 EDEBMO CC[NH+]1CCN(c2nn(-c3cccc([N+](=O)[O-])c3)nc2C#N)CC1 ZINC000256048460 443116010 /nfs/dbraw/zinc/11/60/10/443116010.db2.gz TWBDOOXSBQUSOC-UHFFFAOYSA-N 1 1 327.348 1.189 40 30 EDEBMO C=CCN1CCN(C(C)C)C(=O)[C@]12CC[N@H+](Cc1nccn1C)C2 ZINC000096076960 442021149 /nfs/dbraw/zinc/02/11/49/442021149.db2.gz QKGKVOBNLGVIAP-GOSISDBHSA-N 1 1 331.464 1.103 40 30 EDEBMO C=CCN1CCN(C(C)C)C(=O)[C@]12CC[N@@H+](Cc1nccn1C)C2 ZINC000096076960 442021150 /nfs/dbraw/zinc/02/11/50/442021150.db2.gz QKGKVOBNLGVIAP-GOSISDBHSA-N 1 1 331.464 1.103 40 30 EDEBMO N#Cc1cccc(C[N@@H+]2CCC3(CC(NS(=O)(=O)C4CC4)C3)C2)c1 ZINC000108526017 204265949 /nfs/dbraw/zinc/26/59/49/204265949.db2.gz FSRFPMDAUGTHJI-UHFFFAOYSA-N 1 1 345.468 1.995 40 30 EDEBMO C=CC[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@]2(O)CCC(=O)[C@H]3O5 ZINC000000391802 440818826 /nfs/dbraw/zinc/81/88/26/440818826.db2.gz UZHSEJADLWPNLE-PIKADFDJSA-N 1 1 327.380 1.301 40 30 EDEBMO CN1[C@@H](C(=O)NCC2CC2)C[C@@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@@H]21 ZINC000306141519 444287557 /nfs/dbraw/zinc/28/75/57/444287557.db2.gz VYYHGACCAGSUML-QRVBRYPASA-N 1 1 338.455 1.589 40 30 EDEBMO C[N@H+]1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21 ZINC000306141519 444287559 /nfs/dbraw/zinc/28/75/59/444287559.db2.gz VYYHGACCAGSUML-QRVBRYPASA-N 1 1 338.455 1.589 40 30 EDEBMO C[N@@H+]1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21 ZINC000306141519 444287561 /nfs/dbraw/zinc/28/75/61/444287561.db2.gz VYYHGACCAGSUML-QRVBRYPASA-N 1 1 338.455 1.589 40 30 EDEBMO C=CC[NH+]1CCN([C@H](CCC)c2nnnn2C[C@H]2CCCO2)CC1 ZINC000019501888 212034140 /nfs/dbraw/zinc/03/41/40/212034140.db2.gz MSYOBYFZGNDBPO-HZPDHXFCSA-N 1 1 334.468 1.497 40 30 EDEBMO NC(=[NH2+])NN=Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000006672959 441005271 /nfs/dbraw/zinc/00/52/71/441005271.db2.gz SXMWQWFYNSFLAS-GIJQJNRQSA-N 1 1 327.300 1.421 40 30 EDEBMO C[NH+]1CCN(C(=O)C(=NNc2ccc(Cl)cc2)C(N)=S)CC1 ZINC000025173146 441333238 /nfs/dbraw/zinc/33/32/38/441333238.db2.gz WMJVLOOYENRENS-PDGQHHTCSA-N 1 1 339.852 1.168 40 30 EDEBMO C=CC[N@@H+]1CCOC[C@@]2(CN(Cc3ccc(OC)cc3)CCO2)C1 ZINC000096049794 441998759 /nfs/dbraw/zinc/99/87/59/441998759.db2.gz MDYXREDQPJRPHY-IBGZPJMESA-N 1 1 332.444 1.784 40 30 EDEBMO C[n+]1ccc(C(=O)NCC[N@H+](C)Cc2ccccc2)cc1/C=N/[O-] ZINC000019913394 441260900 /nfs/dbraw/zinc/26/09/00/441260900.db2.gz VOLNNHJVIIAERN-UHFFFAOYSA-O 1 1 327.408 1.181 40 30 EDEBMO C[N@H+]1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]21 ZINC000096185608 442059250 /nfs/dbraw/zinc/05/92/50/442059250.db2.gz POJHJIMOXVHIJY-QYZOEREBSA-N 1 1 336.443 1.745 40 30 EDEBMO N#Cc1cccc(C[N@H+]2C[C@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1 ZINC000096186865 442062355 /nfs/dbraw/zinc/06/23/55/442062355.db2.gz KURDWBXVFOPKAG-RCCFBDPRSA-N 1 1 325.412 1.816 40 30 EDEBMO N#Cc1cccc(C[N@@H+]2C[C@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1 ZINC000096186865 442062361 /nfs/dbraw/zinc/06/23/61/442062361.db2.gz KURDWBXVFOPKAG-RCCFBDPRSA-N 1 1 325.412 1.816 40 30 EDEBMO C=CCN1CC[N@@H+](C)C2(CCN(C(=O)c3ccccn3)CC2)C1=O ZINC000096050068 441998202 /nfs/dbraw/zinc/99/82/02/441998202.db2.gz ROVYIGYSFINPLT-UHFFFAOYSA-N 1 1 328.416 1.016 40 30 EDEBMO C=CCN1CC[N@H+](C)C2(CCN(C(=O)c3ccccn3)CC2)C1=O ZINC000096050068 441998208 /nfs/dbraw/zinc/99/82/08/441998208.db2.gz ROVYIGYSFINPLT-UHFFFAOYSA-N 1 1 328.416 1.016 40 30 EDEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc[nH]n3)sc2C1 ZINC000408580130 250305414 /nfs/dbraw/zinc/30/54/14/250305414.db2.gz AKRZAJPBYQLZEF-UHFFFAOYSA-N 1 1 334.430 1.457 40 30 EDEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc[nH]n3)sc2C1 ZINC000408580130 250305418 /nfs/dbraw/zinc/30/54/18/250305418.db2.gz AKRZAJPBYQLZEF-UHFFFAOYSA-N 1 1 334.430 1.457 40 30 EDEBMO CN(C)C(=O)C[N@H+]1CCC[C@@]2(CCN(c3ccc(C#N)cn3)C2)C1 ZINC000096215362 442087679 /nfs/dbraw/zinc/08/76/79/442087679.db2.gz JMEPWYGIWWHDIN-GOSISDBHSA-N 1 1 327.432 1.334 40 30 EDEBMO C=CC[NH+]1CCN(Cc2nnnn2Cc2ccc(OC)cc2)CC1 ZINC000019556190 212043104 /nfs/dbraw/zinc/04/31/04/212043104.db2.gz WYYTUQSNWGNBMM-UHFFFAOYSA-N 1 1 328.420 1.034 40 30 EDEBMO C=CC[NH+]1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 ZINC000000002016 440794299 /nfs/dbraw/zinc/79/42/99/440794299.db2.gz HSIPLPKNLDWHSE-UHFFFAOYSA-N 1 1 329.404 1.537 40 30 in-man EDEBMO C=CC[N@@H+]1CCOC[C@]2(CN(Cc3ccc(OC)cc3)CCO2)C1 ZINC000096049793 441998339 /nfs/dbraw/zinc/99/83/39/441998339.db2.gz MDYXREDQPJRPHY-LJQANCHMSA-N 1 1 332.444 1.784 40 30 EDEBMO COCCNC(=O)[C@H]1C[C@H]2[C@H](CC[N@H+]2Cc2cccc(C#N)c2)O1 ZINC000096183616 442058035 /nfs/dbraw/zinc/05/80/35/442058035.db2.gz FFJHLGBXTZIKPN-YESZJQIVSA-N 1 1 329.400 1.053 40 30 EDEBMO Cn1ccnc1C[N@@H+]1CC[C@@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 ZINC000096238838 442097900 /nfs/dbraw/zinc/09/79/00/442097900.db2.gz QXMGBDZWOAJPTE-LJQANCHMSA-N 1 1 335.411 1.921 40 30 EDEBMO Cn1ccnc1C[N@H+]1CC[C@@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1 ZINC000096238838 442097905 /nfs/dbraw/zinc/09/79/05/442097905.db2.gz QXMGBDZWOAJPTE-LJQANCHMSA-N 1 1 335.411 1.921 40 30 EDEBMO C=CC[NH+]1CCN([C@H](CC(C)C)c2nnnn2C[C@H]2CCCO2)CC1 ZINC000019446831 526455716 /nfs/dbraw/zinc/45/57/16/526455716.db2.gz PROXJPZZKURZLX-IAGOWNOFSA-N 1 1 348.495 1.743 40 30 EDEBMO NC(=S)NN=Cc1sc(=O)[nH]c1-[n+]1ccc2ccccc2c1 ZINC000008382139 441091462 /nfs/dbraw/zinc/09/14/62/441091462.db2.gz YIJYFVJYPNWYEG-UHFFFAOYSA-O 1 1 330.418 1.033 40 30 EDEBMO COCC[N@H+]1CCC[C@@H]1CNC(=O)N1CCC[C@H](c2ncc[nH]2)C1 ZINC000329424779 444575122 /nfs/dbraw/zinc/57/51/22/444575122.db2.gz GORFUKMZFZTXGJ-LSDHHAIUSA-N 1 1 335.452 1.614 40 30 EDEBMO N#Cc1cccc(C[N@@H+]2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)c1 ZINC000108527587 441460630 /nfs/dbraw/zinc/46/06/30/441460630.db2.gz MXRVJKSTMWFAOE-RCCFBDPRSA-N 1 1 341.411 1.702 40 30 EDEBMO N#Cc1cccc(C[N@@H+]2CC[C@@H]3O[C@@H](C(=O)N4CCCC4)C[C@@H]32)c1 ZINC000096183626 442057502 /nfs/dbraw/zinc/05/75/02/442057502.db2.gz FHPBIRMJRPBYRW-OKZBNKHCSA-N 1 1 325.412 1.912 40 30 EDEBMO CN(C)C[C@@H]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]2[N@H+]1C ZINC000096185558 442059408 /nfs/dbraw/zinc/05/94/08/442059408.db2.gz AWXBDDROOKKSRL-SQNIBIBYSA-N 1 1 326.444 1.655 40 30 EDEBMO CN1[C@H](C[NH+](C)C)C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21 ZINC000096185558 442059411 /nfs/dbraw/zinc/05/94/11/442059411.db2.gz AWXBDDROOKKSRL-SQNIBIBYSA-N 1 1 326.444 1.655 40 30 EDEBMO C=CCN1CCN(C(C)C)C(=O)[C@@]12CC[N@H+](Cc1nccn1C)C2 ZINC000096076959 442021614 /nfs/dbraw/zinc/02/16/14/442021614.db2.gz QKGKVOBNLGVIAP-SFHVURJKSA-N 1 1 331.464 1.103 40 30 EDEBMO C=CCN1CCN(C(C)C)C(=O)[C@@]12CC[N@@H+](Cc1nccn1C)C2 ZINC000096076959 442021620 /nfs/dbraw/zinc/02/16/20/442021620.db2.gz QKGKVOBNLGVIAP-SFHVURJKSA-N 1 1 331.464 1.103 40 30 EDEBMO C=CC[N@H+]1CCO[C@@H]2CN(C(=O)NCc3cccnc3)CC[C@@H]2C1 ZINC000096249637 442103613 /nfs/dbraw/zinc/10/36/13/442103613.db2.gz PQFLSVNKFZEEAK-IAGOWNOFSA-N 1 1 330.432 1.500 40 30 EDEBMO C[N@H+]1C[C@@H](COc2ccc(C#N)cn2)CC12CN(Cc1cccnc1)C2 ZINC000585093975 448678168 /nfs/dbraw/zinc/67/81/68/448678168.db2.gz VNPGUAKZIRFDSS-SFHVURJKSA-N 1 1 349.438 1.933 40 30 EDEBMO CC(C)NC(=O)[C@H]1C[N@H+](Cc2ccc(F)c(C#N)c2)[C@@H]2CCO[C@@H]21 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N#Cc1cccc(C[N@H+]2C[C@@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1 ZINC000096185905 442061007 /nfs/dbraw/zinc/06/10/07/442061007.db2.gz KURDWBXVFOPKAG-KZNAEPCWSA-N 1 1 325.412 1.816 40 30 EDEBMO N#Cc1cccc(C[N@@H+]2C[C@@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1 ZINC000096185905 442061012 /nfs/dbraw/zinc/06/10/12/442061012.db2.gz KURDWBXVFOPKAG-KZNAEPCWSA-N 1 1 325.412 1.816 40 30 EDEBMO C=CCN1CC[N@@H+](C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O ZINC000096230087 442097067 /nfs/dbraw/zinc/09/70/67/442097067.db2.gz USYBZHCDELFAFU-UHFFFAOYSA-N 1 1 333.354 1.260 40 30 EDEBMO C=CCN1CC[N@H+](C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O ZINC000096230087 442097070 /nfs/dbraw/zinc/09/70/70/442097070.db2.gz USYBZHCDELFAFU-UHFFFAOYSA-N 1 1 333.354 1.260 40 30 EDEBMO C=CC[NH+]1CCN([C@@H](CCCC)c2nnnn2C[C@H]2CCCO2)CC1 ZINC000019502132 441257930 /nfs/dbraw/zinc/25/79/30/441257930.db2.gz BGICORVRWRUROY-SJORKVTESA-N 1 1 348.495 1.887 40 30 EDEBMO C[N@H+]1C[C@H](COc2ccc(C#N)cn2)CC12CN(Cc1ccccn1)C2 ZINC000585093791 448676198 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325.412 1.884 40 30 EDEBMO N#Cc1cccc(C(=O)N2CC[C@@H]3OCC[N@@H+](CC4CC4)[C@H]3C2)c1 ZINC000108534642 204267933 /nfs/dbraw/zinc/26/79/33/204267933.db2.gz YXEWFZWGIAJLAA-ROUUACIJSA-N 1 1 325.412 1.884 40 30 EDEBMO C#CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1 ZINC000030878616 441506464 /nfs/dbraw/zinc/50/64/64/441506464.db2.gz UEPYOKQHKBLMFK-FHWLQOOXSA-N 1 1 344.455 1.509 40 30 biogenic,in-vitro EDEBMO N#Cc1ccc2c(c1)/C(=C1\C=CC(C[NH+]3CCOCC3)=CN1)C(=O)N2 ZINC000141742530 441855131 /nfs/dbraw/zinc/85/51/31/441855131.db2.gz JULOXTBHCHEFBE-ZCXUNETKSA-N 1 1 334.379 1.597 40 30 in-vitro EDEBMO C=CCN1CCN(C(C)C)C(=O)[C@]12CC[N@@H+](Cc1cncn1C)C2 ZINC000096229619 442097322 /nfs/dbraw/zinc/09/73/22/442097322.db2.gz YIWFPTYJQYEZKJ-GOSISDBHSA-N 1 1 331.464 1.103 40 30 EDEBMO C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@@]1(C)O)[C@@H]23 ZINC000003947623 440909083 /nfs/dbraw/zinc/90/90/83/440909083.db2.gz FCEVNJIUIMLVML-JUJGQFIESA-N 1 1 333.384 1.113 40 30 EDEBMO N#Cc1ccc(OC[C@]23COC[C@H]2C[N@@H+](Cc2cccnc2)C3)nc1 ZINC000096208813 442084490 /nfs/dbraw/zinc/08/44/90/442084490.db2.gz SRNUCUUNDBBFRY-MJGOQNOKSA-N 1 1 336.395 1.876 40 30 EDEBMO C=CC[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000004475310 440919770 /nfs/dbraw/zinc/91/97/70/440919770.db2.gz UZHSEJADLWPNLE-WQANXHIZSA-N 1 1 327.380 1.301 40 30 EDEBMO C=CC[NH+]1CCN([C@@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1 ZINC000019446829 441257683 /nfs/dbraw/zinc/25/76/83/441257683.db2.gz PROXJPZZKURZLX-IRXDYDNUSA-N 1 1 348.495 1.743 40 30 EDEBMO C=CCN1CC[N@@H+](C)C2(CCN(C(=O)c3cccs3)CC2)C1=O ZINC000096050069 441998646 /nfs/dbraw/zinc/99/86/46/441998646.db2.gz PFKUGEGMNJQQPB-UHFFFAOYSA-N 1 1 333.457 1.683 40 30 EDEBMO C=CCN1CC[N@H+](C)C2(CCN(C(=O)c3cccs3)CC2)C1=O ZINC000096050069 441998652 /nfs/dbraw/zinc/99/86/52/441998652.db2.gz PFKUGEGMNJQQPB-UHFFFAOYSA-N 1 1 333.457 1.683 40 30 EDEBMO N#Cc1cc(C[N@@H+]2C[C@H](C(=O)NC3CC3)[C@H]3OCC[C@H]32)ccc1F ZINC000108536096 441461877 /nfs/dbraw/zinc/46/18/77/441461877.db2.gz HCDHIVKIGOSSKR-USXIJHARSA-N 1 1 329.375 1.565 40 30 EDEBMO N#Cc1cc(C[N@H+]2C[C@H](C(=O)NC3CC3)[C@H]3OCC[C@H]32)ccc1F ZINC000108536096 441461883 /nfs/dbraw/zinc/46/18/83/441461883.db2.gz HCDHIVKIGOSSKR-USXIJHARSA-N 1 1 329.375 1.565 40 30 EDEBMO