smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)C[C@H](c2cnn(C)c2)C12CCN(c1cccc[nH+]1)CC2 ZINC000096199886 542995154 /nfs/dbraw/zinc/99/51/54/542995154.db2.gz AUFHLJZRBPITAK-QGZVFWFLSA-N 1 2 351.454 2.356 40 30 FEEBLO C=CCn1ncc(C[N@@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c1C ZINC000012122561 539545152 /nfs/dbraw/zinc/54/51/52/539545152.db2.gz KXOWVXHKUSYZLQ-UHFFFAOYSA-N 1 2 362.437 2.493 40 30 FEEBLO C=CCn1ncc(C[N@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c1C ZINC000012122561 539545155 /nfs/dbraw/zinc/54/51/55/539545155.db2.gz KXOWVXHKUSYZLQ-UHFFFAOYSA-N 1 2 362.437 2.493 40 30 FEEBLO Cn1c[nH+]cc1CN1CCO[C@]2(CCCN(c3cccc(C#N)c3)C2)C1 ZINC000096226292 132222945 /nfs/dbraw/zinc/22/29/45/132222945.db2.gz MTTGERNMRYKGIZ-HXUWFJFHSA-N 1 2 351.454 2.163 40 30 FEEBLO CN1C[C@@]2(CC[N@H+](Cc3nccs3)C[C@@H]2O)O/C1=N\c1ccccc1 ZINC000257238352 549720691 /nfs/dbraw/zinc/72/06/91/549720691.db2.gz HKORNXNLBAGGSN-CGUBZQRWSA-N 1 2 358.467 2.098 40 30 FEEBLO CN1C[C@@]2(CC[N@@H+](Cc3nccs3)C[C@@H]2O)O/C1=N\c1ccccc1 ZINC000257238352 549720695 /nfs/dbraw/zinc/72/06/95/549720695.db2.gz HKORNXNLBAGGSN-CGUBZQRWSA-N 1 2 358.467 2.098 40 30 FEEBLO CC1(C)CC(=O)[C@H]2[C@H](c3cnn(CC(F)F)c3)[C@@H](C#N)[C@@H]([NH3+])O[C@H]2C1 ZINC000408717932 558689371 /nfs/dbraw/zinc/68/93/71/558689371.db2.gz SZKZKYLZPFYQEC-PIVDIINCSA-N 1 2 352.385 2.060 40 30 FEEBLO CN1C[C@@]2(C[N@H+](Cc3cncs3)CC[C@@H]2O)O/C1=N/c1ccccc1 ZINC000257314054 549727565 /nfs/dbraw/zinc/72/75/65/549727565.db2.gz UVDGHCZHISOROX-PUQWBCSLSA-N 1 2 358.467 2.098 40 30 FEEBLO CN1C[C@@]2(C[N@@H+](Cc3cncs3)CC[C@@H]2O)O/C1=N/c1ccccc1 ZINC000257314054 549727568 /nfs/dbraw/zinc/72/75/68/549727568.db2.gz UVDGHCZHISOROX-PUQWBCSLSA-N 1 2 358.467 2.098 40 30 FEEBLO Cn1ncc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@H]3CC(C)(C)CC(=O)[C@@H]23)c1C(F)(F)F ZINC000408717938 558689365 /nfs/dbraw/zinc/68/93/65/558689365.db2.gz WNANDJIMTDRPRE-DGFDXLHMSA-N 1 2 370.375 2.351 40 30 FEEBLO N#Cc1cccc(C(=O)N2Cc3c[nH+]cn3[C@@H](C(=O)NC3CCCC3)C2)c1 ZINC000585096142 571124720 /nfs/dbraw/zinc/12/47/20/571124720.db2.gz UQAXEWLFJVDYND-GOSISDBHSA-N 1 2 363.421 2.011 40 30 FEEBLO C[N@@H+]1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccncc2)no1 ZINC000012529831 206292247 /nfs/dbraw/zinc/29/22/47/206292247.db2.gz FPASRZAUHSSMBQ-IRXDYDNUSA-N 1 2 374.404 2.178 40 30 biogenic,in-vitro FEEBLO C[N@H+]1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccncc2)no1 ZINC000012529831 206292251 /nfs/dbraw/zinc/29/22/51/206292251.db2.gz FPASRZAUHSSMBQ-IRXDYDNUSA-N 1 2 374.404 2.178 40 30 biogenic,in-vitro FEEBLO Cn1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@H]3CC(C)(C)CC(=O)[C@@H]23)c(C(F)(F)F)n1 ZINC000408717934 558689327 /nfs/dbraw/zinc/68/93/27/558689327.db2.gz WBTSJQZSYFGMKH-DGFDXLHMSA-N 1 2 370.375 2.351 40 30 FEEBLO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@@H+]3Cc3cn[nH]c3)cn2)cn1 ZINC000585294892 571129478 /nfs/dbraw/zinc/12/94/78/571129478.db2.gz VWXIFTIOOWHZCX-SFHVURJKSA-N 1 2 360.425 2.937 40 30 FEEBLO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@H+]3Cc3cn[nH]c3)cn2)cn1 ZINC000585294892 571129480 /nfs/dbraw/zinc/12/94/80/571129480.db2.gz VWXIFTIOOWHZCX-SFHVURJKSA-N 1 2 360.425 2.937 40 30 FEEBLO COC(=O)c1ccc(Oc2c(N)cc(C#N)n2Cc2[nH+]ccn2C)cc1 ZINC000225887330 548745178 /nfs/dbraw/zinc/74/51/78/548745178.db2.gz GGMXEIGJJWCWPF-UHFFFAOYSA-N 1 2 351.366 2.303 40 30 FEEBLO CCO[C@H](C)n1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@@H]3CC(C)(C)CC(=O)[C@@H]32)cn1 ZINC000408717913 558689332 /nfs/dbraw/zinc/68/93/32/558689332.db2.gz HMTDBNOQQCQJMQ-UOXUNFCQSA-N 1 2 360.458 2.350 40 30 FEEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)nc1 ZINC000408910922 570698442 /nfs/dbraw/zinc/69/84/42/570698442.db2.gz LZSPDYFBUCDZIY-VCHYOVAHSA-N 1 2 372.341 2.181 40 30 FEEBLO CCc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)NC(N)=[NH2+])cc2)cc1 ZINC000004957219 539397391 /nfs/dbraw/zinc/39/73/91/539397391.db2.gz PZTKCRVTWGWODD-QXMHVHEDSA-N 1 2 372.450 2.229 40 30 FEEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2nc[nH]n2)CC1 ZINC000012219404 539550772 /nfs/dbraw/zinc/55/07/72/539550772.db2.gz QCJZPLGFLIAQBJ-UHFFFAOYSA-N 1 2 351.414 2.196 40 30 FEEBLO CCO[C@H](C)n1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@@H]3CC(C)(C)CC(=O)[C@H]32)cn1 ZINC000408717911 558689100 /nfs/dbraw/zinc/68/91/00/558689100.db2.gz HMTDBNOQQCQJMQ-NYCLHFLISA-N 1 2 360.458 2.350 40 30 FEEBLO CCOCCCNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013556528 521678448 /nfs/dbraw/zinc/67/84/48/521678448.db2.gz BPKXDBCTGXIROR-UHFFFAOYSA-N 1 2 365.499 2.245 40 30 FEEBLO CCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)[nH]1 ZINC000408581985 558687306 /nfs/dbraw/zinc/68/73/06/558687306.db2.gz KNULAEYTZAGRJU-UHFFFAOYSA-N 1 2 362.484 2.019 40 30 FEEBLO CCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)[nH]1 ZINC000408581985 558687309 /nfs/dbraw/zinc/68/73/09/558687309.db2.gz KNULAEYTZAGRJU-UHFFFAOYSA-N 1 2 362.484 2.019 40 30 FEEBLO CCc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)n[nH]1 ZINC000408581985 558687311 /nfs/dbraw/zinc/68/73/11/558687311.db2.gz KNULAEYTZAGRJU-UHFFFAOYSA-N 1 2 362.484 2.019 40 30 FEEBLO CCc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)n[nH]1 ZINC000408581985 558687314 /nfs/dbraw/zinc/68/73/14/558687314.db2.gz KNULAEYTZAGRJU-UHFFFAOYSA-N 1 2 362.484 2.019 40 30 FEEBLO CCc1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)n1 ZINC000408581985 558687317 /nfs/dbraw/zinc/68/73/17/558687317.db2.gz KNULAEYTZAGRJU-UHFFFAOYSA-N 1 2 362.484 2.019 40 30 FEEBLO CCc1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)n1 ZINC000408581985 558687319 /nfs/dbraw/zinc/68/73/19/558687319.db2.gz KNULAEYTZAGRJU-UHFFFAOYSA-N 1 2 362.484 2.019 40 30 FEEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408537058 558686606 /nfs/dbraw/zinc/68/66/06/558686606.db2.gz ULOQAYYWAVUZFY-AWEZNQCLSA-N 1 2 368.368 2.493 40 30 FEEBLO COc1ccc(C2(O)CC[NH+](CC(=O)Nc3nnc(C)s3)CC2)cc1 ZINC000019288329 211212725 /nfs/dbraw/zinc/21/27/25/211212725.db2.gz AZOMUUVKWIOWPR-UHFFFAOYSA-N 1 2 362.455 2.427 40 30 FEEBLO CCC(CC)C(=O)N1CC[C@@]2(CN(C)/C(=[NH+]/c3ccccc3)O2)[C@@H](O)C1 ZINC000257203306 549717995 /nfs/dbraw/zinc/71/79/95/549717995.db2.gz APLMECDXJRXIGQ-BXCQRQNESA-N 1 2 359.470 2.404 40 30 FEEBLO Cn1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@@H]3CC(C)(C)CC(=O)[C@H]32)c(C(F)(F)F)n1 ZINC000408717936 263489367 /nfs/dbraw/zinc/48/93/67/263489367.db2.gz WBTSJQZSYFGMKH-VCKDSHSUSA-N 1 2 370.375 2.351 40 30 FEEBLO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(C#N)cc2)C3)CC1 ZINC000013566331 539587461 /nfs/dbraw/zinc/58/74/61/539587461.db2.gz INBDXCCXQAONBA-UHFFFAOYSA-N 1 2 363.465 2.436 40 30 FEEBLO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(C#N)cc2)C3)CC1 ZINC000013566331 539587467 /nfs/dbraw/zinc/58/74/67/539587467.db2.gz INBDXCCXQAONBA-UHFFFAOYSA-N 1 2 363.465 2.436 40 30 FEEBLO CN(C)c1nc(-c2cnn(C)c2)nc2c1C[N@H+](Cc1cccc(C#N)c1)CC2 ZINC000096254068 222102436 /nfs/dbraw/zinc/10/24/36/222102436.db2.gz HWFLVYSZWFEYJN-UHFFFAOYSA-N 1 2 373.464 2.373 40 30 FEEBLO CN(C)c1nc(-c2cnn(C)c2)nc2c1C[N@@H+](Cc1cccc(C#N)c1)CC2 ZINC000096254068 222102439 /nfs/dbraw/zinc/10/24/39/222102439.db2.gz HWFLVYSZWFEYJN-UHFFFAOYSA-N 1 2 373.464 2.373 40 30 FEEBLO [NH2+]=C(Nc1nc2c(c(=O)[nH]1)CCC2)N1CCC(Cc2ccccc2)CC1 ZINC000019819798 211258090 /nfs/dbraw/zinc/25/80/90/211258090.db2.gz GFEWAFXSSJLKNC-UHFFFAOYSA-N 1 2 351.454 2.160 40 30 FEEBLO Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)c2cccs2)n1 ZINC000017075739 220206065 /nfs/dbraw/zinc/20/60/65/220206065.db2.gz AYQBQNWMWHFEAP-UHFFFAOYSA-N 1 2 369.454 2.319 40 30 FEEBLO Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NC(=O)c2cccs2)n1 ZINC000017075739 220206069 /nfs/dbraw/zinc/20/60/69/220206069.db2.gz AYQBQNWMWHFEAP-UHFFFAOYSA-N 1 2 369.454 2.319 40 30 FEEBLO Cn1c[nH+]cc1CN1CCO[C@@]2(CCCN(c3cccc(C#N)c3)C2)C1 ZINC000096226293 132222925 /nfs/dbraw/zinc/22/29/25/132222925.db2.gz MTTGERNMRYKGIZ-FQEVSTJZSA-N 1 2 351.454 2.163 40 30 FEEBLO CCN(CC)c1ccc(/C=[NH+]/NC(=S)NC[C@H]2CCCO2)c(O)c1 ZINC000006407495 520883454 /nfs/dbraw/zinc/88/34/54/520883454.db2.gz ZTFQZOPBZUQPDR-SKCQWOFPSA-N 1 2 350.488 2.215 40 30 FEEBLO C=C(C)CN1CC[NH+](Cc2ccc(OCC(=O)N3CCCC3)cc2)CC1 ZINC000022916130 539702179 /nfs/dbraw/zinc/70/21/79/539702179.db2.gz HBTWRGKICADIBC-UHFFFAOYSA-N 1 2 357.498 2.382 40 30 FEEBLO C=CCNc1nc(N2CC[NH+](C)CC2)nc2c1C(=O)C[C@H](c1ccco1)C2 ZINC000009937901 132373371 /nfs/dbraw/zinc/37/33/71/132373371.db2.gz PSAQWXGYRLOMQF-CQSZACIVSA-N 1 2 367.453 2.332 40 30 FEEBLO C=CCN1C(=O)C[C@@H](c2cnn(C)c2)C12CCN(c1cccc[nH+]1)CC2 ZINC000096199885 542995027 /nfs/dbraw/zinc/99/50/27/542995027.db2.gz AUFHLJZRBPITAK-KRWDZBQOSA-N 1 2 351.454 2.356 40 30 FEEBLO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408537062 558686875 /nfs/dbraw/zinc/68/68/75/558686875.db2.gz ULOQAYYWAVUZFY-CQSZACIVSA-N 1 2 368.368 2.493 40 30 FEEBLO Cn1cc[nH+]c1CN1CCCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294009 571128195 /nfs/dbraw/zinc/12/81/95/571128195.db2.gz MTUIJJPUPUDEIR-GOSISDBHSA-N 1 2 374.452 2.948 40 30 FEEBLO Cn1ncc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@H]3CC(C)(C)CC(=O)[C@H]23)c1C(F)(F)F ZINC000408717939 558689516 /nfs/dbraw/zinc/68/95/16/558689516.db2.gz WNANDJIMTDRPRE-LWMVMKKNSA-N 1 2 370.375 2.351 40 30 FEEBLO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@@H+]3Cc3cn[nH]c3)cn2)cn1 ZINC000585294890 571129564 /nfs/dbraw/zinc/12/95/64/571129564.db2.gz VWXIFTIOOWHZCX-GOSISDBHSA-N 1 2 360.425 2.937 40 30 FEEBLO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@H+]3Cc3cn[nH]c3)cn2)cn1 ZINC000585294890 571129566 /nfs/dbraw/zinc/12/95/66/571129566.db2.gz VWXIFTIOOWHZCX-GOSISDBHSA-N 1 2 360.425 2.937 40 30 FEEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCC(=O)OCC)CC1 ZINC000012145847 539546915 /nfs/dbraw/zinc/54/69/15/539546915.db2.gz COSDKANXVZXKTA-UHFFFAOYSA-N 1 2 370.453 2.118 40 30 FEEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 ZINC000225870327 132286794 /nfs/dbraw/zinc/28/67/94/132286794.db2.gz UUTPYDRCUAOKOJ-UHFFFAOYSA-N 1 2 361.453 2.050 40 30 FEEBLO CCCCCc1c(C)[n-]n(C(=[NH2+])NCCSCc2[nH]c[nH+]c2C)c1=O ZINC000005501715 520321614 /nfs/dbraw/zinc/32/16/14/520321614.db2.gz JQZOSWZBOUISDT-UHFFFAOYSA-N 1 2 364.519 2.345 40 30 FEEBLO N#Cc1cccc(C(=O)N2CCCn3nnc(C[NH+]4CCCCC4)c3C2)c1 ZINC000096259569 542997762 /nfs/dbraw/zinc/99/77/62/542997762.db2.gz BTPZAXBSZIFAHF-UHFFFAOYSA-N 1 2 364.453 2.182 40 30 FEEBLO C=CCN1CC[NH+](Cc2cc(-c3ccc(F)cc3)cn3nnnc23)CC1 ZINC000072392356 541803753 /nfs/dbraw/zinc/80/37/53/541803753.db2.gz BOBBGKCLYGYCMG-UHFFFAOYSA-N 1 2 352.417 2.234 40 30 FEEBLO CN1C[C@@]2(CN(Cc3nccs3)CC[C@@H]2O)O/C1=[NH+]/c1ccccc1 ZINC000257208107 549717515 /nfs/dbraw/zinc/71/75/15/549717515.db2.gz BKULCWXJSIWQEP-LXMAKODISA-N 1 2 358.467 2.098 40 30 FEEBLO CCc1nn(C)cc1NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000271588848 550388255 /nfs/dbraw/zinc/38/82/55/550388255.db2.gz UTALSJWKNZJQRQ-UHFFFAOYSA-N 1 2 352.442 2.204 40 30 FEEBLO N#Cc1cccc(CN2Cc3[nH+]c[nH]c3C[C@H]2C(=O)NCc2ccco2)c1 ZINC000015676298 206315809 /nfs/dbraw/zinc/31/58/09/206315809.db2.gz LSJMSGKANQWVBL-IBGZPJMESA-N 1 2 361.405 2.118 40 30 biogenic,in-vitro FEEBLO N#Cc1cccc(CN2Cc3[nH]c[nH+]c3C[C@H]2C(=O)NCc2ccco2)c1 ZINC000015676298 206315812 /nfs/dbraw/zinc/31/58/12/206315812.db2.gz LSJMSGKANQWVBL-IBGZPJMESA-N 1 2 361.405 2.118 40 30 biogenic,in-vitro FEEBLO Cn1c[nH+]c(CN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1 ZINC000585294680 571128568 /nfs/dbraw/zinc/12/85/68/571128568.db2.gz TXTMGFNIZYYGEY-LJQANCHMSA-N 1 2 374.452 2.948 40 30 FEEBLO Cn1cnc(C[N@@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1 ZINC000585294680 571128570 /nfs/dbraw/zinc/12/85/70/571128570.db2.gz TXTMGFNIZYYGEY-LJQANCHMSA-N 1 2 374.452 2.948 40 30 FEEBLO Cn1cnc(C[N@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1 ZINC000585294680 571128571 /nfs/dbraw/zinc/12/85/71/571128571.db2.gz TXTMGFNIZYYGEY-LJQANCHMSA-N 1 2 374.452 2.948 40 30 FEEBLO C=CCn1cc(C[N@H+]2CCc3nc4cc(C)[nH]n4c(=O)c3CC2)c(C)n1 ZINC000100775110 543025971 /nfs/dbraw/zinc/02/59/71/543025971.db2.gz UHTRGDAIVANXQO-UHFFFAOYSA-N 1 2 352.442 2.035 40 30 FEEBLO C=CCn1cc(C[N@@H+]2CCc3nc4cc(C)[nH]n4c(=O)c3CC2)c(C)n1 ZINC000100775110 543025967 /nfs/dbraw/zinc/02/59/67/543025967.db2.gz UHTRGDAIVANXQO-UHFFFAOYSA-N 1 2 352.442 2.035 40 30 FEEBLO CN1C[C@@]2(CCN(C(=O)CC(C)(C)C)C[C@@H]2O)O/C1=[NH+]\c1ccccc1 ZINC000257277827 549723829 /nfs/dbraw/zinc/72/38/29/549723829.db2.gz NZPXEKIXCLBREJ-NXWHXGLTSA-N 1 2 359.470 2.404 40 30 FEEBLO [NH2+]=C(N=Cc1cc([N+](=O)[O-])ccc1O)Nc1nc2ccccc2c(=O)[nH]1 ZINC000016525458 518761710 /nfs/dbraw/zinc/76/17/10/518761710.db2.gz RZKRIKBAVCEPOD-QGMBQPNBSA-N 1 2 352.310 2.415 40 30 FEEBLO Cn1ncc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@@H]3CC(C)(C)CC(=O)[C@H]32)c1C(F)(F)F ZINC000408717940 558689257 /nfs/dbraw/zinc/68/92/57/558689257.db2.gz WNANDJIMTDRPRE-VCKDSHSUSA-N 1 2 370.375 2.351 40 30 FEEBLO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cccc(C#N)c2)C3)CC1 ZINC000013566332 539588030 /nfs/dbraw/zinc/58/80/30/539588030.db2.gz IQZOJOKFPNIFOC-UHFFFAOYSA-N 1 2 363.465 2.436 40 30 FEEBLO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cccc(C#N)c2)C3)CC1 ZINC000013566332 539588032 /nfs/dbraw/zinc/58/80/32/539588032.db2.gz IQZOJOKFPNIFOC-UHFFFAOYSA-N 1 2 363.465 2.436 40 30 FEEBLO CC1CCC2(CC1)[NH+]=C(N1CCN(c3ccccc3)CC1)NC(=O)C2C#N ZINC000020101721 539672498 /nfs/dbraw/zinc/67/24/98/539672498.db2.gz JWASZKHEVCPSNN-NCYVPVAZSA-N 1 2 365.481 2.383 40 30 FEEBLO CC1CCC2(CC1)[NH+]=C(N1CCN(c3ccccc3)CC1)NC(=O)C2C#N ZINC000020101718 539672750 /nfs/dbraw/zinc/67/27/50/539672750.db2.gz JWASZKHEVCPSNN-JGCRXCKMSA-N 1 2 365.481 2.383 40 30 FEEBLO Cn1ncc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@@H]3CC(C)(C)CC(=O)[C@@H]32)c1C(F)(F)F ZINC000408717941 558689261 /nfs/dbraw/zinc/68/92/61/558689261.db2.gz WNANDJIMTDRPRE-XELZYWMFSA-N 1 2 370.375 2.351 40 30 FEEBLO CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H]([NH3+])[C@H](C#N)[C@@H]2c1cnn(CC(F)F)c1 ZINC000408717930 558689315 /nfs/dbraw/zinc/68/93/15/558689315.db2.gz SZKZKYLZPFYQEC-CEVLKMKRSA-N 1 2 352.385 2.060 40 30 FEEBLO N#Cc1cccc(C(=O)N2Cc3c[nH+]cn3[C@H](C(=O)NC3CCCC3)C2)c1 ZINC000585096143 571124294 /nfs/dbraw/zinc/12/42/94/571124294.db2.gz UQAXEWLFJVDYND-SFHVURJKSA-N 1 2 363.421 2.011 40 30 FEEBLO CC1(C)CC(=O)[C@H]2[C@H](c3cnn(CC(F)F)c3)[C@H](C#N)[C@@H]([NH3+])O[C@H]2C1 ZINC000408717931 558689418 /nfs/dbraw/zinc/68/94/18/558689418.db2.gz SZKZKYLZPFYQEC-MXRKXNECSA-N 1 2 352.385 2.060 40 30 FEEBLO Cn1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@@H]3CC(C)(C)CC(=O)[C@@H]32)c(C(F)(F)F)n1 ZINC000408717937 558689476 /nfs/dbraw/zinc/68/94/76/558689476.db2.gz WBTSJQZSYFGMKH-XELZYWMFSA-N 1 2 370.375 2.351 40 30 FEEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)C)c2ccccc2OC)CC1 ZINC000020139575 539672356 /nfs/dbraw/zinc/67/23/56/539672356.db2.gz TZKYDMSVAHKCBR-GOSISDBHSA-N 1 2 370.501 2.330 40 30 FEEBLO CCO[C@H](C)n1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@H]3CC(C)(C)CC(=O)[C@@H]23)cn1 ZINC000408717912 558689204 /nfs/dbraw/zinc/68/92/04/558689204.db2.gz HMTDBNOQQCQJMQ-NYRQRYPVSA-N 1 2 360.458 2.350 40 30 FEEBLO N#Cc1ccc(OCC[C@H]2CO[C@H]3C[N@H+](Cc4nccs4)C[C@@H]23)nc1 ZINC000306125697 210049375 /nfs/dbraw/zinc/04/93/75/210049375.db2.gz CYNSNKNFDKNUHR-JYJNAYRXSA-N 1 2 356.451 2.326 40 30 FEEBLO N#Cc1ccc(OCC[C@H]2CO[C@H]3C[N@@H+](Cc4nccs4)C[C@@H]23)nc1 ZINC000306125697 210049378 /nfs/dbraw/zinc/04/93/78/210049378.db2.gz CYNSNKNFDKNUHR-JYJNAYRXSA-N 1 2 356.451 2.326 40 30 FEEBLO Cn1c[nH+]c(CN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1 ZINC000585294678 571128609 /nfs/dbraw/zinc/12/86/09/571128609.db2.gz TXTMGFNIZYYGEY-IBGZPJMESA-N 1 2 374.452 2.948 40 30 FEEBLO Cn1cnc(C[N@@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1 ZINC000585294678 571128613 /nfs/dbraw/zinc/12/86/13/571128613.db2.gz TXTMGFNIZYYGEY-IBGZPJMESA-N 1 2 374.452 2.948 40 30 FEEBLO Cn1cnc(C[N@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1 ZINC000585294678 571128616 /nfs/dbraw/zinc/12/86/16/571128616.db2.gz TXTMGFNIZYYGEY-IBGZPJMESA-N 1 2 374.452 2.948 40 30 FEEBLO CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H]([NH3+])[C@@H](C#N)[C@@H]2c1cnn(CC(F)F)c1 ZINC000408717933 558689512 /nfs/dbraw/zinc/68/95/12/558689512.db2.gz SZKZKYLZPFYQEC-QJXWRWMASA-N 1 2 352.385 2.060 40 30 FEEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc1 ZINC000408912429 558690112 /nfs/dbraw/zinc/69/01/12/558690112.db2.gz QSLRTNIQVHMDTM-ZDLGFXPLSA-N 1 2 372.341 2.181 40 30 FEEBLO Cn1cc[nH+]c1CN1CCCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294014 571128513 /nfs/dbraw/zinc/12/85/13/571128513.db2.gz MTUIJJPUPUDEIR-SFHVURJKSA-N 1 2 374.452 2.948 40 30 FEEBLO C=CCn1cc(C[N@@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c(C)n1 ZINC000012122470 539544686 /nfs/dbraw/zinc/54/46/86/539544686.db2.gz JIMMJDKXAPAFAN-UHFFFAOYSA-N 1 2 362.437 2.493 40 30 FEEBLO C=CCn1cc(C[N@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c(C)n1 ZINC000012122470 539544688 /nfs/dbraw/zinc/54/46/88/539544688.db2.gz JIMMJDKXAPAFAN-UHFFFAOYSA-N 1 2 362.437 2.493 40 30 FEEBLO C=CCNc1nc(N2CC[NH+](C)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2 ZINC000009937907 132373447 /nfs/dbraw/zinc/37/34/47/132373447.db2.gz PSAQWXGYRLOMQF-AWEZNQCLSA-N 1 2 367.453 2.332 40 30 FEEBLO CCN(CC)c1ccc(/C=[NH+]/NC(=S)NC[C@@H]2CCCO2)c(O)c1 ZINC000006407491 520882889 /nfs/dbraw/zinc/88/28/89/520882889.db2.gz ZTFQZOPBZUQPDR-BKQORJHRSA-N 1 2 350.488 2.215 40 30 FEEBLO C=CCNc1nc(N2CCN(c3cccc[nH+]3)CC2)nc2c1C(=O)CCC2 ZINC000020801808 132373937 /nfs/dbraw/zinc/37/39/37/132373937.db2.gz FKOVUKGDGRKIOQ-UHFFFAOYSA-N 1 2 364.453 2.315 40 30 FEEBLO CCO[C@H](C)n1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@H]3CC(C)(C)CC(=O)[C@H]23)cn1 ZINC000408717910 558688917 /nfs/dbraw/zinc/68/89/17/558688917.db2.gz HMTDBNOQQCQJMQ-JIQRMPJHSA-N 1 2 360.458 2.350 40 30 FEEBLO Cn1cc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@H]3CC(C)(C)CC(=O)[C@H]23)c(C(F)(F)F)n1 ZINC000408717935 558689527 /nfs/dbraw/zinc/68/95/27/558689527.db2.gz WBTSJQZSYFGMKH-LWMVMKKNSA-N 1 2 370.375 2.351 40 30 FEEBLO C=CC[NH+]1CCN([C@H](c2nnnn2C(C)(C)C)c2ccccc2OC)CC1 ZINC000020139578 539672389 /nfs/dbraw/zinc/67/23/89/539672389.db2.gz TZKYDMSVAHKCBR-SFHVURJKSA-N 1 2 370.501 2.330 40 30 FEEBLO