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]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000034829880 569663432 /nfs/dbraw/zinc/66/34/32/569663432.db2.gz REDXORNBBOLIRQ-OSPHWJPCSA-N 1 2 483.634 4.269 10 0 JIAELO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000034829880 569663433 /nfs/dbraw/zinc/66/34/33/569663433.db2.gz REDXORNBBOLIRQ-OSPHWJPCSA-N 1 2 483.634 4.269 10 0 JIAELO Cc1cc2c(cc(C(=O)NCC[NH+]3CCOCC3)n2Cc2ccc(C(F)(F)F)cc2)s1 ZINC000037526480 569793678 /nfs/dbraw/zinc/79/36/78/569793678.db2.gz KJLQVGXAAQNXDJ-UHFFFAOYSA-N 1 2 451.514 4.140 10 0 JIAELO FC(F)(F)c1ccc(Cl)c(NC(=S)N(CC[NH+]2CCOCC2)Cc2cccnc2)c1 ZINC000020479303 527683116 /nfs/dbraw/zinc/68/31/16/527683116.db2.gz PYNBGXGLTDXWCF-UHFFFAOYSA-N 1 2 458.937 4.285 10 0 JIAELO C[C@@H](c1ccc2c(c1)OCCO2)[N@H+](C)Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020778469 195224258 /nfs/dbraw/zinc/22/42/58/195224258.db2.gz BWLRAQUQOSDHOZ-INIZCTEOSA-N 1 2 454.958 4.084 10 0 JIAELO C[C@@H](c1ccc2c(c1)OCCO2)[N@@H+](C)Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020778469 195224260 /nfs/dbraw/zinc/22/42/60/195224260.db2.gz BWLRAQUQOSDHOZ-INIZCTEOSA-N 1 2 454.958 4.084 10 0 JIAELO CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CC[NH+](C)CC1 ZINC000034685667 522876612 /nfs/dbraw/zinc/87/66/12/522876612.db2.gz DNSIVBQOTYSAAU-UIOOFZCWSA-N 1 2 495.639 4.277 10 0 JIAELO Cc1ccc(C)n1-c1c2cccnc2sc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033059946 524216409 /nfs/dbraw/zinc/21/64/09/524216409.db2.gz DCHAWIUROAYQMI-UHFFFAOYSA-N 1 2 474.586 4.391 10 0 JIAELO CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)C3CCCC3)CC2)cc1 ZINC000036312023 569759846 /nfs/dbraw/zinc/75/98/46/569759846.db2.gz XFHKHBMKSYBWNG-AREMUKBSSA-N 1 2 476.621 4.163 10 0 JIAELO CCCS(=O)(=O)N1CCN(c2nc(C3CC3)[nH+]c(CC)c2Cc2cccc(C(F)(F)F)c2)CC1 ZINC000096316810 130059527 /nfs/dbraw/zinc/05/95/27/130059527.db2.gz XPMDFGVLHBIGAR-UHFFFAOYSA-N 1 2 496.599 4.388 10 0 JIAELO COc1ccc(C(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675824 555934995 /nfs/dbraw/zinc/93/49/95/555934995.db2.gz HGJMRUWIJJUCDO-IBGZPJMESA-N 1 2 485.422 4.307 10 0 JIAELO COc1ccc(C(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675824 555934998 /nfs/dbraw/zinc/93/49/98/555934998.db2.gz HGJMRUWIJJUCDO-IBGZPJMESA-N 1 2 485.422 4.307 10 0 JIAELO COCCC[N@@H+](Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)C[C@H](O)COc1ccc(Cl)cc1 ZINC000036313124 569760635 /nfs/dbraw/zinc/76/06/35/569760635.db2.gz BBKVQUFXXCMYNK-KRWDZBQOSA-N 1 2 480.030 4.040 10 0 JIAELO COCCC[N@H+](Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)C[C@H](O)COc1ccc(Cl)cc1 ZINC000036313124 569760636 /nfs/dbraw/zinc/76/06/36/569760636.db2.gz BBKVQUFXXCMYNK-KRWDZBQOSA-N 1 2 480.030 4.040 10 0 JIAELO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccc(Cl)cc2)cn3C2CC2)CC1 ZINC000051364386 569852312 /nfs/dbraw/zinc/85/23/12/569852312.db2.gz YHLNWYUWBPHJDB-UHFFFAOYSA-N 1 2 482.987 4.201 10 0 JIAELO COc1ccc(C[NH+]2CCOCC2)cc1OCC[C@H]1CCCCN1C(=O)c1cccc(F)c1 ZINC000014996356 524035365 /nfs/dbraw/zinc/03/53/65/524035365.db2.gz HVKNKSDMZWARSC-HSZRJFAPSA-N 1 2 456.558 4.130 10 0 JIAELO CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nn[nH]n3)CC[C@H]2C[NH2+]1 ZINC000038381027 563134021 /nfs/dbraw/zinc/13/40/21/563134021.db2.gz HPBRMCFZIGUGTK-ZMMAXQRCSA-N 1 2 461.994 4.025 10 0 investigational JIAELO COc1ccccc1[C@@H]1C[N@H+](CC(=O)N(C)Cc2ccc3nccnc3c2)Cc2ccccc2O1 ZINC000039485335 569810060 /nfs/dbraw/zinc/81/00/60/569810060.db2.gz PKAMOZDAGIVCMT-MHZLTWQESA-N 1 2 468.557 4.233 10 0 JIAELO COc1ccccc1[C@@H]1C[N@@H+](CC(=O)N(C)Cc2ccc3nccnc3c2)Cc2ccccc2O1 ZINC000039485335 569810061 /nfs/dbraw/zinc/81/00/61/569810061.db2.gz PKAMOZDAGIVCMT-MHZLTWQESA-N 1 2 468.557 4.233 10 0 JIAELO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@@H+](Cc1ccccc1C(F)(F)F)CC2 ZINC000020454563 522019534 /nfs/dbraw/zinc/01/95/34/522019534.db2.gz CIQXUFGIUYHGLX-MRXNPFEDSA-N 1 2 489.494 4.018 10 0 JIAELO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@H+](Cc1ccccc1C(F)(F)F)CC2 ZINC000020454563 522019543 /nfs/dbraw/zinc/01/95/43/522019543.db2.gz CIQXUFGIUYHGLX-MRXNPFEDSA-N 1 2 489.494 4.018 10 0 JIAELO COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)C3CC3)c(N3CCOCC3)[nH+]c2c1 ZINC000014994514 525626057 /nfs/dbraw/zinc/62/60/57/525626057.db2.gz NRMKHSJWOXCRTL-UHFFFAOYSA-N 1 2 463.553 4.200 10 0 JIAELO O=C(CCc1nc2ccc(F)cc2[nH]1)NCC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012218612 526653027 /nfs/dbraw/zinc/65/30/27/526653027.db2.gz LNMMTFZSPZTCGP-VWLOTQADSA-N 1 2 458.537 4.387 10 0 JIAELO O=C(CCc1nc2ccc(F)cc2[nH]1)NCC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012218612 526653034 /nfs/dbraw/zinc/65/30/34/526653034.db2.gz LNMMTFZSPZTCGP-VWLOTQADSA-N 1 2 458.537 4.387 10 0 JIAELO COc1ccccc1[C@H]1C[N@H+](CC(=O)N(C)Cc2ccc3nccnc3c2)Cc2ccccc2O1 ZINC000039485336 569810043 /nfs/dbraw/zinc/81/00/43/569810043.db2.gz PKAMOZDAGIVCMT-HHHXNRCGSA-N 1 2 468.557 4.233 10 0 JIAELO COc1ccccc1[C@H]1C[N@@H+](CC(=O)N(C)Cc2ccc3nccnc3c2)Cc2ccccc2O1 ZINC000039485336 569810044 /nfs/dbraw/zinc/81/00/44/569810044.db2.gz PKAMOZDAGIVCMT-HHHXNRCGSA-N 1 2 468.557 4.233 10 0 JIAELO COc1ccc(S(=O)(=O)N(Cc2[nH+]ccn2Cc2ccc(C(F)(F)F)cc2)C2CC2)cc1 ZINC000096279612 130023837 /nfs/dbraw/zinc/02/38/37/130023837.db2.gz LJSMTAWHMLQSGS-UHFFFAOYSA-N 1 2 465.497 4.312 10 0 JIAELO COc1ccc(C[NH+]2CCOCC2)cc1OCC[C@@H]1CCCCN1C(=O)c1cccc(F)c1 ZINC000014996353 524035430 /nfs/dbraw/zinc/03/54/30/524035430.db2.gz HVKNKSDMZWARSC-QHCPKHFHSA-N 1 2 456.558 4.130 10 0 JIAELO COc1ccccc1C[N@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NC[C@H]2CCCO2)co1 ZINC000036072584 524440164 /nfs/dbraw/zinc/44/01/64/524440164.db2.gz XLGMTSDEVFKXPC-JOCHJYFZSA-N 1 2 488.588 4.318 10 0 JIAELO COc1ccccc1C[N@@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NC[C@H]2CCCO2)co1 ZINC000036072584 524440174 /nfs/dbraw/zinc/44/01/74/524440174.db2.gz XLGMTSDEVFKXPC-JOCHJYFZSA-N 1 2 488.588 4.318 10 0 JIAELO O=C(N[C@H]1CCCc2ccccc21)c1ccc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)[nH]c1=O ZINC000023360305 556048918 /nfs/dbraw/zinc/04/89/18/556048918.db2.gz FRNYQFSLADIKHH-WBYFNBFHSA-N 1 2 482.628 4.013 10 0 JIAELO CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CC[NH+](C)CC1 ZINC000034685668 569645054 /nfs/dbraw/zinc/64/50/54/569645054.db2.gz DNSIVBQOTYSAAU-FTJBHMTQSA-N 1 2 495.639 4.277 10 0 JIAELO COc1cc2c(cc1OC)CN(C(=O)C[N@H+]1Cc3ccccc3O[C@@H](c3ccsc3)C1)CC2 ZINC000014976993 523025017 /nfs/dbraw/zinc/02/50/17/523025017.db2.gz BUBAIQGRGQAYPU-RUZDIDTESA-N 1 2 464.587 4.286 10 0 JIAELO COc1cc2c(cc1OC)CN(C(=O)C[N@@H+]1Cc3ccccc3O[C@@H](c3ccsc3)C1)CC2 ZINC000014976993 523025021 /nfs/dbraw/zinc/02/50/21/523025021.db2.gz BUBAIQGRGQAYPU-RUZDIDTESA-N 1 2 464.587 4.286 10 0 JIAELO COCCC[N@@H+](Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)C[C@@H](O)COc1ccc(Cl)cc1 ZINC000036313125 569760654 /nfs/dbraw/zinc/76/06/54/569760654.db2.gz BBKVQUFXXCMYNK-QGZVFWFLSA-N 1 2 480.030 4.040 10 0 JIAELO COCCC[N@H+](Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)C[C@@H](O)COc1ccc(Cl)cc1 ZINC000036313125 569760655 /nfs/dbraw/zinc/76/06/55/569760655.db2.gz BBKVQUFXXCMYNK-QGZVFWFLSA-N 1 2 480.030 4.040 10 0 JIAELO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](Cc4nc5ccccc5[nH]4)CC3)C2=O)c1 ZINC000014751326 525928871 /nfs/dbraw/zinc/92/88/71/525928871.db2.gz ZTLUVVGVDZXENX-UHFFFAOYSA-N 1 2 489.620 4.417 10 0 JIAELO COc1cc(C[N@@H+]2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)ccc1OC(C)C ZINC000021262506 195292335 /nfs/dbraw/zinc/29/23/35/195292335.db2.gz CEYOUMWJYZQHLM-UHFFFAOYSA-N 1 2 473.621 4.157 10 0 JIAELO COc1cc(C[N@H+]2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)ccc1OC(C)C ZINC000021262506 195292338 /nfs/dbraw/zinc/29/23/38/195292338.db2.gz CEYOUMWJYZQHLM-UHFFFAOYSA-N 1 2 473.621 4.157 10 0 JIAELO O=C(NC[C@H]1CCCO1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072201 526602135 /nfs/dbraw/zinc/60/21/35/526602135.db2.gz HOHGEZOPCCJWDB-JOCHJYFZSA-N 1 2 476.552 4.449 10 0 JIAELO O=C(NC[C@H]1CCCO1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072201 526602138 /nfs/dbraw/zinc/60/21/38/526602138.db2.gz HOHGEZOPCCJWDB-JOCHJYFZSA-N 1 2 476.552 4.449 10 0 JIAELO Nc1ccc(CC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I ZINC000001619832 194129512 /nfs/dbraw/zinc/12/95/12/194129512.db2.gz SRQUFBCRUHYBHN-UHFFFAOYSA-N 1 2 475.296 4.257 10 0 JIAELO C[C@H](c1ccc2c(c1)OCCO2)[N@H+](C)Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020778465 195224249 /nfs/dbraw/zinc/22/42/49/195224249.db2.gz BWLRAQUQOSDHOZ-MRXNPFEDSA-N 1 2 454.958 4.084 10 0 JIAELO C[C@H](c1ccc2c(c1)OCCO2)[N@@H+](C)Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020778465 195224250 /nfs/dbraw/zinc/22/42/50/195224250.db2.gz BWLRAQUQOSDHOZ-MRXNPFEDSA-N 1 2 454.958 4.084 10 0 JIAELO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000105060108 569852588 /nfs/dbraw/zinc/85/25/88/569852588.db2.gz REDXORNBBOLIRQ-MZNJEOGPSA-N 1 2 483.634 4.269 10 0 JIAELO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000105060108 569852589 /nfs/dbraw/zinc/85/25/89/569852589.db2.gz REDXORNBBOLIRQ-MZNJEOGPSA-N 1 2 483.634 4.269 10 0 JIAELO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1Cc1ccc(-c2ccccn2)cc1 ZINC000096416656 130079717 /nfs/dbraw/zinc/07/97/17/130079717.db2.gz QJARQIWVBHOGAD-SANMLTNESA-N 1 2 468.557 4.102 10 0 biogenic JIAELO O=C(Nc1ncc([C@H](c2ccccc2Cl)[N@@H+]2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1 ZINC000116862995 569862798 /nfs/dbraw/zinc/86/27/98/569862798.db2.gz OUGLISSDQZYBGK-ZHRRBRCNSA-N 1 2 498.004 4.352 10 0 JIAELO O=C(Nc1ncc([C@H](c2ccccc2Cl)[N@H+]2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1 ZINC000116862995 569862799 /nfs/dbraw/zinc/86/27/99/569862799.db2.gz OUGLISSDQZYBGK-ZHRRBRCNSA-N 1 2 498.004 4.352 10 0 JIAELO CN1CCN(CC[NH+]2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)C1=O ZINC000022463214 523902415 /nfs/dbraw/zinc/90/24/15/523902415.db2.gz OCDYNPAUUKDNOR-UHFFFAOYSA-N 1 2 486.085 4.318 10 0 in-man JIAELO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@@H+](Cc1ccccc1C(F)(F)F)CC2 ZINC000020454561 522017796 /nfs/dbraw/zinc/01/77/96/522017796.db2.gz CIQXUFGIUYHGLX-INIZCTEOSA-N 1 2 489.494 4.018 10 0 JIAELO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@H+](Cc1ccccc1C(F)(F)F)CC2 ZINC000020454561 522017802 /nfs/dbraw/zinc/01/78/02/522017802.db2.gz CIQXUFGIUYHGLX-INIZCTEOSA-N 1 2 489.494 4.018 10 0 JIAELO COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc3c(C)c(C)[nH]c32)C[N@@H+]1Cc1ccc2ccccc2c1 ZINC000014994070 523788942 /nfs/dbraw/zinc/78/89/42/523788942.db2.gz KTUJXJMQZYSPPA-DHLKQENFSA-N 1 2 455.558 4.484 10 0 JIAELO COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc3c(C)c(C)[nH]c32)C[N@H+]1Cc1ccc2ccccc2c1 ZINC000014994070 523788948 /nfs/dbraw/zinc/78/89/48/523788948.db2.gz KTUJXJMQZYSPPA-DHLKQENFSA-N 1 2 455.558 4.484 10 0 JIAELO COc1cccc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2ccc(F)c(Cl)c2)c1 ZINC000020274175 555749279 /nfs/dbraw/zinc/74/92/79/555749279.db2.gz CZBPQJPYCIBKKJ-UHFFFAOYSA-N 1 2 451.995 4.409 10 0 JIAELO CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3ccc(NC(C)=O)cc3)C3CCCC3)CC2)cc1 ZINC000036312022 569759917 /nfs/dbraw/zinc/75/99/17/569759917.db2.gz XFHKHBMKSYBWNG-SANMLTNESA-N 1 2 476.621 4.163 10 0 JIAELO Nc1c2c(nn1-c1ccc(Cl)cc1)nc(NCC[NH+]1CCOCC1)nc2-c1ccc(Cl)cc1 ZINC000037357953 569783616 /nfs/dbraw/zinc/78/36/16/569783616.db2.gz DHLKWEZPMFSKII-UHFFFAOYSA-N 1 2 484.391 4.116 10 0 JIAELO COc1ccc(C(=O)N2CCC[C@H](c3cccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)c3)C2)cc1 ZINC000033034724 523642242 /nfs/dbraw/zinc/64/22/42/523642242.db2.gz UIGCDITXBARBID-VWLOTQADSA-N 1 2 484.600 4.072 10 0 JIAELO O=C([C@H]1CC12CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2)N1CCN(c2cccc[nH+]2)CC1 ZINC000012158845 555929567 /nfs/dbraw/zinc/92/95/67/555929567.db2.gz HLRVOYOGZZHBNE-RUZDIDTESA-N 1 2 486.660 4.261 10 0 JIAELO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000034829881 569663451 /nfs/dbraw/zinc/66/34/51/569663451.db2.gz REDXORNBBOLIRQ-XDHUDOTRSA-N 1 2 483.634 4.269 10 0 JIAELO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000034829881 569663453 /nfs/dbraw/zinc/66/34/53/569663453.db2.gz REDXORNBBOLIRQ-XDHUDOTRSA-N 1 2 483.634 4.269 10 0 JIAELO COc1ccccc1C[N@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NC[C@@H]2CCCO2)co1 ZINC000036072583 524441394 /nfs/dbraw/zinc/44/13/94/524441394.db2.gz XLGMTSDEVFKXPC-QFIPXVFZSA-N 1 2 488.588 4.318 10 0 JIAELO COc1ccccc1C[N@@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NC[C@@H]2CCCO2)co1 ZINC000036072583 524441401 /nfs/dbraw/zinc/44/14/01/524441401.db2.gz XLGMTSDEVFKXPC-QFIPXVFZSA-N 1 2 488.588 4.318 10 0 JIAELO FC(F)(F)c1cc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cccnc2)ccc1Cl ZINC000020479307 527680351 /nfs/dbraw/zinc/68/03/51/527680351.db2.gz NKKZHJFFEJOOCU-UHFFFAOYSA-N 1 2 458.937 4.285 10 0 JIAELO CCCS(=O)(=O)N1CCN(c2nc([C@@H](C)CC)[nH+]c(CC)c2Cc2ccc(F)cc2)CC1 ZINC000096316950 130059877 /nfs/dbraw/zinc/05/98/77/130059877.db2.gz QVESFKFQRWIGRV-SFHVURJKSA-N 1 2 462.635 4.144 10 0 JIAELO CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1C[N@H+](Cc1c[nH]c3ccccc13)CC2 ZINC000014748376 521604447 /nfs/dbraw/zinc/60/44/47/521604447.db2.gz PORMMYQYTOQWPB-UHFFFAOYSA-N 1 2 458.562 4.351 10 0 JIAELO CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1C[N@@H+](Cc1c[nH]c3ccccc13)CC2 ZINC000014748376 521604452 /nfs/dbraw/zinc/60/44/52/521604452.db2.gz PORMMYQYTOQWPB-UHFFFAOYSA-N 1 2 458.562 4.351 10 0 JIAELO O=C(Nc1cnn(-c2ccc(C(=O)N[C@@H](CCn3cc[nH+]c3)c3ccccc3)cc2)c1)c1cccnc1 ZINC000012244560 527483778 /nfs/dbraw/zinc/48/37/78/527483778.db2.gz BEIQOIUKPMDIHR-SANMLTNESA-N 1 2 491.555 4.278 10 0 JIAELO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccncc1 ZINC000052596227 569852459 /nfs/dbraw/zinc/85/24/59/569852459.db2.gz PPBLZCGXMYOZFF-OFNKIYASSA-N 1 2 473.602 4.018 10 0 JIAELO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccncc1 ZINC000052596227 569852460 /nfs/dbraw/zinc/85/24/60/569852460.db2.gz PPBLZCGXMYOZFF-OFNKIYASSA-N 1 2 473.602 4.018 10 0 JIAELO CC[C@@H](C(=O)OCCN1CC[NH+](CCOC(=O)[C@@H](CC)c2ccccc2)CC1)c1ccccc1 ZINC000022943152 563019988 /nfs/dbraw/zinc/01/99/88/563019988.db2.gz XYCYZUNVTJSIML-WMPKNSHKSA-N 1 2 466.622 4.078 10 0 in-man JIAELO CC[C@@H](C(=O)OCC[NH+]1CCN(CCOC(=O)[C@@H](CC)c2ccccc2)CC1)c1ccccc1 ZINC000022943152 563019990 /nfs/dbraw/zinc/01/99/90/563019990.db2.gz XYCYZUNVTJSIML-WMPKNSHKSA-N 1 2 466.622 4.078 10 0 in-man JIAELO Cc1[nH+]c(SCc2ccc(C(=O)N3CCOCC3)cc2)nc(N(C)Cc2ccccc2)c1C ZINC000036064179 527020514 /nfs/dbraw/zinc/02/05/14/527020514.db2.gz VONJIAGYQWUCLA-UHFFFAOYSA-N 1 2 462.619 4.495 10 0 JIAELO O=c1nc(C[N@H+](Cc2ccccc2)C[C@@H](O)Cc2ccccc2)[nH]c2sc3c(c21)CCCC3 ZINC000036156648 527436998 /nfs/dbraw/zinc/43/69/98/527436998.db2.gz JAOLXYAQFUKODY-NRFANRHFSA-N 1 2 459.615 4.469 10 0 JIAELO O=c1nc(C[N@@H+](Cc2ccccc2)C[C@@H](O)Cc2ccccc2)[nH]c2sc3c(c21)CCCC3 ZINC000036156648 527437007 /nfs/dbraw/zinc/43/70/07/527437007.db2.gz JAOLXYAQFUKODY-NRFANRHFSA-N 1 2 459.615 4.469 10 0 JIAELO COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(OC)c3c(c(Br)c2CC[N@@H+]1C)OCO3 ZINC000015778254 563011655 /nfs/dbraw/zinc/01/16/55/563011655.db2.gz VVSDXCUYQGHQTE-MJGOQNOKSA-N 1 2 478.339 4.004 10 0 JIAELO COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(OC)c3c(c(Br)c2CC[N@H+]1C)OCO3 ZINC000015778254 563011654 /nfs/dbraw/zinc/01/16/54/563011654.db2.gz VVSDXCUYQGHQTE-MJGOQNOKSA-N 1 2 478.339 4.004 10 0 JIAELO CC[C@H](C(=O)OCCN1CC[NH+](CCOC(=O)[C@@H](CC)c2ccccc2)CC1)c1ccccc1 ZINC000022943158 563019926 /nfs/dbraw/zinc/01/99/26/563019926.db2.gz XYCYZUNVTJSIML-UIOOFZCWSA-N 1 2 466.622 4.078 10 0 in-man JIAELO COCC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4cc(F)ccc4F)cc3F)n2)CC1 ZINC000034723102 569652574 /nfs/dbraw/zinc/65/25/74/569652574.db2.gz POCYZQSXCIXTRL-UHFFFAOYSA-N 1 2 491.535 4.211 10 0 JIAELO Cc1ncc2c(c1CNC(=O)c1ccccc1F)CC[N@@H+](Cc1coc3ccccc3c1=O)C2 ZINC000014993004 527317687 /nfs/dbraw/zinc/31/76/87/527317687.db2.gz QMZPTVRIFCOFGW-UHFFFAOYSA-N 1 2 457.505 4.124 10 0 JIAELO Cc1ncc2c(c1CNC(=O)c1ccccc1F)CC[N@H+](Cc1coc3ccccc3c1=O)C2 ZINC000014993004 527317693 /nfs/dbraw/zinc/31/76/93/527317693.db2.gz QMZPTVRIFCOFGW-UHFFFAOYSA-N 1 2 457.505 4.124 10 0 JIAELO O=C([C@@H]1CC12CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2)N1CCN(c2cccc[nH+]2)CC1 ZINC000012158839 555929482 /nfs/dbraw/zinc/92/94/82/555929482.db2.gz HLRVOYOGZZHBNE-VWLOTQADSA-N 1 2 486.660 4.261 10 0 JIAELO CCOc1ccccc1NC(=O)c1sc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c2c1C ZINC000010013243 555594323 /nfs/dbraw/zinc/59/43/23/555594323.db2.gz DMWWIPNXUGAPCC-UHFFFAOYSA-N 1 2 474.590 4.372 10 0 JIAELO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000253388993 570095658 /nfs/dbraw/zinc/09/56/58/570095658.db2.gz REDXORNBBOLIRQ-BXKMTCNYSA-N 1 2 483.634 4.269 10 0 JIAELO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000253388993 570095659 /nfs/dbraw/zinc/09/56/59/570095659.db2.gz REDXORNBBOLIRQ-BXKMTCNYSA-N 1 2 483.634 4.269 10 0 JIAELO COc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)c3)C2)cc1 ZINC000033034721 523634566 /nfs/dbraw/zinc/63/45/66/523634566.db2.gz UIGCDITXBARBID-RUZDIDTESA-N 1 2 484.600 4.072 10 0 JIAELO O=C(NC[C@@H]1CCCO1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072200 526522394 /nfs/dbraw/zinc/52/23/94/526522394.db2.gz HOHGEZOPCCJWDB-QFIPXVFZSA-N 1 2 476.552 4.449 10 0 JIAELO O=C(NC[C@@H]1CCCO1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072200 526522398 /nfs/dbraw/zinc/52/23/98/526522398.db2.gz HOHGEZOPCCJWDB-QFIPXVFZSA-N 1 2 476.552 4.449 10 0 JIAELO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[N@H+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009389549 555150281 /nfs/dbraw/zinc/15/02/81/555150281.db2.gz QTOZTAKUTZZBFM-VWLOTQADSA-N 1 2 489.645 4.344 10 0 JIAELO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[N@@H+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009389549 555150282 /nfs/dbraw/zinc/15/02/82/555150282.db2.gz QTOZTAKUTZZBFM-VWLOTQADSA-N 1 2 489.645 4.344 10 0 JIAELO CCCc1nc2sc3c(c2c(N2CCN(C(=O)/C=C/c4ccccc4)CC2)n1)CC[N@H+](CC)C3 ZINC000035868019 569718006 /nfs/dbraw/zinc/71/80/06/569718006.db2.gz VNBCFLGKPFCZKS-VAWYXSNFSA-N 1 2 475.662 4.384 10 0 JIAELO CCCc1nc2sc3c(c2c(N2CCN(C(=O)/C=C/c4ccccc4)CC2)n1)CC[N@@H+](CC)C3 ZINC000035868019 569718007 /nfs/dbraw/zinc/71/80/07/569718007.db2.gz VNBCFLGKPFCZKS-VAWYXSNFSA-N 1 2 475.662 4.384 10 0 JIAELO O=C(CCc1nc2ccc(F)cc2[nH]1)NCC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000012218613 526652634 /nfs/dbraw/zinc/65/26/34/526652634.db2.gz LNMMTFZSPZTCGP-RUZDIDTESA-N 1 2 458.537 4.387 10 0 JIAELO O=C(CCc1nc2ccc(F)cc2[nH]1)NCC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000012218613 526652638 /nfs/dbraw/zinc/65/26/38/526652638.db2.gz LNMMTFZSPZTCGP-RUZDIDTESA-N 1 2 458.537 4.387 10 0 JIAELO CCS(=O)(=O)N1CCN(c2nc(CC(C)C)[nH+]c(C)c2Cc2ccc(Cl)cc2Cl)CC1 ZINC000096317781 130062382 /nfs/dbraw/zinc/06/23/82/130062382.db2.gz LNZWPQVWYBVHNL-UHFFFAOYSA-N 1 2 485.481 4.353 10 0 JIAELO O=c1nc(C[N@H+](Cc2ccccc2)C[C@H](O)Cc2ccccc2)[nH]c2sc3c(c21)CCCC3 ZINC000036156650 527437043 /nfs/dbraw/zinc/43/70/43/527437043.db2.gz JAOLXYAQFUKODY-OAQYLSRUSA-N 1 2 459.615 4.469 10 0 JIAELO O=c1nc(C[N@@H+](Cc2ccccc2)C[C@H](O)Cc2ccccc2)[nH]c2sc3c(c21)CCCC3 ZINC000036156650 527437048 /nfs/dbraw/zinc/43/70/48/527437048.db2.gz JAOLXYAQFUKODY-OAQYLSRUSA-N 1 2 459.615 4.469 10 0 JIAELO O=C(Nc1cnn(-c2ccc(C(=O)N[C@H](CCn3cc[nH+]c3)c3ccccc3)cc2)c1)c1cccnc1 ZINC000012244561 527485709 /nfs/dbraw/zinc/48/57/09/527485709.db2.gz BEIQOIUKPMDIHR-AREMUKBSSA-N 1 2 491.555 4.278 10 0 JIAELO Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)C2 ZINC000020600477 555841720 /nfs/dbraw/zinc/84/17/20/555841720.db2.gz NUYOIUKDRQNEDH-UHFFFAOYSA-N 1 2 489.963 4.137 10 0 JIAELO Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CC[N@H+](Cc1cc3c(cc1Cl)OCO3)C2 ZINC000020600477 555841723 /nfs/dbraw/zinc/84/17/23/555841723.db2.gz NUYOIUKDRQNEDH-UHFFFAOYSA-N 1 2 489.963 4.137 10 0 JIAELO CC(=O)N1CCN(c2nc(C[N@@H+](C)Cc3ccccc3C(F)(F)F)nc3c(C)cccc32)CC1 ZINC000011881242 555849565 /nfs/dbraw/zinc/84/95/65/555849565.db2.gz GWXUMYCZFHNUQF-UHFFFAOYSA-N 1 2 471.527 4.258 10 0 JIAELO CC(=O)N1CCN(c2nc(C[N@H+](C)Cc3ccccc3C(F)(F)F)nc3c(C)cccc32)CC1 ZINC000011881242 555849569 /nfs/dbraw/zinc/84/95/69/555849569.db2.gz GWXUMYCZFHNUQF-UHFFFAOYSA-N 1 2 471.527 4.258 10 0 JIAELO O=C(N[C@@H]1CCCc2ccccc21)c1ccc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)[nH]c1=O ZINC000023360299 556048851 /nfs/dbraw/zinc/04/88/51/556048851.db2.gz FRNYQFSLADIKHH-NRTJEHLZSA-N 1 2 482.628 4.013 10 0 JIAELO COc1cccc(Oc2nc(N3CCOCC3)nc3c2C[N@H+](Cc2sccc2C)CC3)c1 ZINC000034755561 569655879 /nfs/dbraw/zinc/65/58/79/569655879.db2.gz MOSSRCCWKBWQFM-UHFFFAOYSA-N 1 2 452.580 4.042 10 0 JIAELO COc1cccc(Oc2nc(N3CCOCC3)nc3c2C[N@@H+](Cc2sccc2C)CC3)c1 ZINC000034755561 569655880 /nfs/dbraw/zinc/65/58/80/569655880.db2.gz MOSSRCCWKBWQFM-UHFFFAOYSA-N 1 2 452.580 4.042 10 0 JIAELO COC(=O)c1sc2nc(C[NH+]3CCN(c4ccccc4C)CC3)ccc2c1NC(=O)C1CC1 ZINC000064058437 569616177 /nfs/dbraw/zinc/61/61/77/569616177.db2.gz YASUAGIDMOAEOA-UHFFFAOYSA-N 1 2 464.591 4.062 10 0 JIAELO CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CC[NH+](C)CC1 ZINC000034685669 569645094 /nfs/dbraw/zinc/64/50/94/569645094.db2.gz DNSIVBQOTYSAAU-IZZNHLLZSA-N 1 2 495.639 4.277 10 0 JIAELO CCCS(=O)(=O)N1CCN(c2nc([C@H](C)CC)[nH+]c(CC)c2Cc2ccc(F)cc2)CC1 ZINC000096316951 130060022 /nfs/dbraw/zinc/06/00/22/130060022.db2.gz QVESFKFQRWIGRV-GOSISDBHSA-N 1 2 462.635 4.144 10 0 JIAELO COc1cc2c(cc1OC)CN(C(=O)C[N@H+]1Cc3ccccc3O[C@H](c3ccsc3)C1)CC2 ZINC000014976990 523025723 /nfs/dbraw/zinc/02/57/23/523025723.db2.gz BUBAIQGRGQAYPU-VWLOTQADSA-N 1 2 464.587 4.286 10 0 JIAELO COc1cc2c(cc1OC)CN(C(=O)C[N@@H+]1Cc3ccccc3O[C@H](c3ccsc3)C1)CC2 ZINC000014976990 523025735 /nfs/dbraw/zinc/02/57/35/523025735.db2.gz BUBAIQGRGQAYPU-VWLOTQADSA-N 1 2 464.587 4.286 10 0 JIAELO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[N@H+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009389546 555150300 /nfs/dbraw/zinc/15/03/00/555150300.db2.gz QTOZTAKUTZZBFM-RUZDIDTESA-N 1 2 489.645 4.344 10 0 JIAELO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[N@@H+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009389546 555150303 /nfs/dbraw/zinc/15/03/03/555150303.db2.gz QTOZTAKUTZZBFM-RUZDIDTESA-N 1 2 489.645 4.344 10 0 JIAELO CCOC(=O)c1ccccc1NC(=O)C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cc(OC)ccc1OC ZINC000020353029 555780904 /nfs/dbraw/zinc/78/09/04/555780904.db2.gz CYJDOTYHYSUICT-AEAGWUPHSA-N 1 2 496.604 4.187 10 0 JIAELO CCOC(=O)c1ccccc1NC(=O)C[N@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cc(OC)ccc1OC ZINC000020353029 555780908 /nfs/dbraw/zinc/78/09/08/555780908.db2.gz CYJDOTYHYSUICT-AEAGWUPHSA-N 1 2 496.604 4.187 10 0 JIAELO CCCCn1c2nn(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)c(=S)n2c2ccccc2c1=O ZINC000022918089 521378291 /nfs/dbraw/zinc/37/82/91/521378291.db2.gz LIHJMPPBVJGFSL-UHFFFAOYSA-N 1 2 497.068 4.409 10 0 JIAELO CC[C@@H](C(=O)OCCN1CC[NH+](CCOC(=O)[C@H](CC)c2ccccc2)CC1)c1ccccc1 ZINC000022943164 563019920 /nfs/dbraw/zinc/01/99/20/563019920.db2.gz XYCYZUNVTJSIML-CLJLJLNGSA-N 1 2 466.622 4.078 10 0 in-man JIAELO CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CC[NH+](C)CC1 ZINC000034685670 569645057 /nfs/dbraw/zinc/64/50/57/569645057.db2.gz DNSIVBQOTYSAAU-CLJLJLNGSA-N 1 2 495.639 4.277 10 0 JIAELO CCn1c(CCc2cccc(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)c2)[nH+]c2ccccc21 ZINC000033275372 523182953 /nfs/dbraw/zinc/18/29/53/523182953.db2.gz APRZDXJGMJEXEF-UHFFFAOYSA-N 1 2 476.558 4.087 10 0 JIAELO FC(F)(F)c1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cccnc2)c(Cl)c1 ZINC000020479311 527683856 /nfs/dbraw/zinc/68/38/56/527683856.db2.gz JAGXKGBGYKWJQB-UHFFFAOYSA-N 1 2 458.937 4.285 10 0 JIAELO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CCC(=O)NCC[NH+]2CCOCC2)c1 ZINC000095597892 537069000 /nfs/dbraw/zinc/06/90/00/537069000.db2.gz BYCGGYMDOVZZMH-UHFFFAOYSA-N 1 2 484.600 4.058 10 0 JIAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)C[N@@H+]1CCCc1ccccc1 ZINC000014995637 523764077 /nfs/dbraw/zinc/76/40/77/523764077.db2.gz HUBMSCFRBHBDEZ-KNQAVFIVSA-N 1 2 453.970 4.108 10 0 JIAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)C[N@H+]1CCCc1ccccc1 ZINC000014995637 523764081 /nfs/dbraw/zinc/76/40/81/523764081.db2.gz HUBMSCFRBHBDEZ-KNQAVFIVSA-N 1 2 453.970 4.108 10 0 JIAELO