smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1ccc(C#Cc2ccc(S(=O)(=O)[N-][C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1 ZINC000013797364 561730081 /nfs/dbraw/zinc/73/00/81/561730081.db2.gz OGKMZGGDXJSOLE-RUZDIDTESA-N -2 3 506.649 4.946 1 30 KJEFHL CCCCOc1ccc(C#Cc2ccc(S(=O)(=O)[N-][C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1 ZINC000013797367 561730102 /nfs/dbraw/zinc/73/01/02/561730102.db2.gz PBUVCYINXCCIRF-RUZDIDTESA-N -2 3 522.648 4.782 1 30 KJEFHL O=C1N(Cc2cccc(/C=N/[O-])c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(/C=N\[O-])c1 ZINC000014908107 561740205 /nfs/dbraw/zinc/74/02/05/561740205.db2.gz ZMQKWUQVVAYQBU-XYSDGCRESA-N -2 3 592.696 4.685 1 30 KJEFHL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSC/C(=N/[O-])c1ccc(-c2ccccc2)cc1)C(=O)N[O-] ZINC000027083812 561835807 /nfs/dbraw/zinc/83/58/07/561835807.db2.gz AKTJRXDVEGELFG-MWJUFFEOSA-N -2 3 604.773 4.523 1 30 KJEFHL CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(=O)N([O-])C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)C(C)C)C(=O)[O-] ZINC000027408910 561855990 /nfs/dbraw/zinc/85/59/90/561855990.db2.gz VDXARTSSWJMJKI-YJQJBYEMSA-N -2 3 652.899 4.618 1 30 KJEFHL CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(=O)N([O-])C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)C(C)C)C(=O)[O-] ZINC000027408915 561855962 /nfs/dbraw/zinc/85/59/62/561855962.db2.gz VDXARTSSWJMJKI-KWCOWBTJSA-N -2 3 652.899 4.618 1 30 KJEFHL CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@H](c2cn(C)c3cc(-c4nn[n-]n4)ccc23)c2ccc3c(c2)OCO3)cc1 ZINC000028259118 561911883 /nfs/dbraw/zinc/91/18/83/561911883.db2.gz YZWRJRVDHDWEOE-SANMLTNESA-N -2 3 558.620 4.688 1 30 KJEFHL CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@H](c2cn(C)c3cc(-c4nnn[n-]4)ccc23)c2ccc3c(c2)OCO3)cc1 ZINC000028259118 561911881 /nfs/dbraw/zinc/91/18/81/561911881.db2.gz YZWRJRVDHDWEOE-SANMLTNESA-N -2 3 558.620 4.688 1 30 KJEFHL CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H](c2cn(C)c3cc(-c4nn[n-]n4)ccc23)c2ccc3c(c2)OCO3)cc1 ZINC000028259124 561911946 /nfs/dbraw/zinc/91/19/46/561911946.db2.gz YZWRJRVDHDWEOE-AREMUKBSSA-N -2 3 558.620 4.688 1 30 KJEFHL CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H](c2cn(C)c3cc(-c4nnn[n-]4)ccc23)c2ccc3c(c2)OCO3)cc1 ZINC000028259124 561911944 /nfs/dbraw/zinc/91/19/44/561911944.db2.gz YZWRJRVDHDWEOE-AREMUKBSSA-N -2 3 558.620 4.688 1 30 KJEFHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1C1C([O-])=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]21 ZINC000028468009 561926501 /nfs/dbraw/zinc/92/65/01/561926501.db2.gz SYGKEZLMQFFZSI-IOWSJCHKSA-N -3 3 554.507 4.935 1 30 KJEFHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1C1C([O-])=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]21 ZINC000028468012 561926463 /nfs/dbraw/zinc/92/64/63/561926463.db2.gz SYGKEZLMQFFZSI-FIRIVFDPSA-N -3 3 554.507 4.935 1 30 KJEFHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1C1C([O-])=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]21 ZINC000028468015 561926476 /nfs/dbraw/zinc/92/64/76/561926476.db2.gz SYGKEZLMQFFZSI-CONSDPRKSA-N -3 3 554.507 4.935 1 30 KJEFHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1C1C([O-])=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]21 ZINC000028468018 561926451 /nfs/dbraw/zinc/92/64/51/561926451.db2.gz SYGKEZLMQFFZSI-JSOSNVBQSA-N -3 3 554.507 4.935 1 30 KJEFHL CCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569552 562649845 /nfs/dbraw/zinc/64/98/45/562649845.db2.gz HNKBUFKKHUYBIM-XNMGPUDCSA-N -2 3 564.660 4.993 1 30 KJEFHL CCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569555 562649842 /nfs/dbraw/zinc/64/98/42/562649842.db2.gz HNKBUFKKHUYBIM-VPUSJEBWSA-N -2 3 564.660 4.993 1 30 KJEFHL C=CCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(OCC=C)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000049694626 562669622 /nfs/dbraw/zinc/66/96/22/562669622.db2.gz YREVQINXHPMSNI-FREGXXQWSA-N -2 3 560.555 4.883 1 30 KJEFHL C=CCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(OCC=C)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000049694627 562669615 /nfs/dbraw/zinc/66/96/15/562669615.db2.gz YREVQINXHPMSNI-YZNIXAGQSA-N -2 3 560.555 4.883 1 30 KJEFHL C=CCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(OCC=C)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000049694628 562669593 /nfs/dbraw/zinc/66/95/93/562669593.db2.gz YREVQINXHPMSNI-PDDLMNHVSA-N -2 3 560.555 4.883 1 30 KJEFHL C=CCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(OCC=C)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000049694629 562669585 /nfs/dbraw/zinc/66/95/85/562669585.db2.gz YREVQINXHPMSNI-VIZCGCQYSA-N -2 3 560.555 4.883 1 30 KJEFHL O=C(NCCCCCC/N=C/c1cc(I)cc(I)c1[O-])c1ccccc1[O-] ZINC000049756701 562675159 /nfs/dbraw/zinc/67/51/59/562675159.db2.gz DKXKAVIMLLIUON-YDZHTSKRSA-N -2 3 592.215 4.716 1 30 KJEFHL COC1=CC(=O)c2c([O-])c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c([O-])c1c(=O)[nH]c(/C=C/c4csc(C)n4)cc1c2Br)C3=O ZINC000049776335 562679380 /nfs/dbraw/zinc/67/93/80/562679380.db2.gz XRXOATOZDFVIFW-WUFQDRJWSA-N -2 3 675.469 4.515 1 30 KJEFHL COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)C(=O)[C@]1(CCc2c1c([O-])c1c(=O)[nH]c(/C=C/c4csc(C)n4)cc1c2Br)C3=O ZINC000049776335 562679379 /nfs/dbraw/zinc/67/93/79/562679379.db2.gz XRXOATOZDFVIFW-WUFQDRJWSA-N -2 3 675.469 4.515 1 30 KJEFHL C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c([O-])cc([O-])cc3o2)[C@@]2(C)C[C@@H](O)CC(C)(C)[C@@H]2C[C@@H]1O ZINC000049778080 562680931 /nfs/dbraw/zinc/68/09/31/562680931.db2.gz DYFMUBBDBHDXDV-QUUXZHRUSA-N -2 3 618.723 4.837 1 30 KJEFHL C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c([O-])cc([O-])cc3o2)[C@@]2(C)CCC[C@@](C)(C(=O)[O-])[C@@H]2C[C@@H]1O ZINC000049778082 562680886 /nfs/dbraw/zinc/68/08/86/562680886.db2.gz IFXOMNGVRBQEDH-SYSMSXLOSA-N -3 3 632.706 4.931 1 30 KJEFHL C/C=C/C=C/c1cc2c(Br)c3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(NCCCC)cc([O-])c1C2=O ZINC000049778160 562680960 /nfs/dbraw/zinc/68/09/60/562680960.db2.gz XCMZKFOCJAVRQN-VVVYHMTCSA-N -2 3 659.489 4.920 1 30 KJEFHL C/C=C/C=C/c1cc2c(Br)c3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C=C(OCC)C3=O)C1=O ZINC000049778236 562681102 /nfs/dbraw/zinc/68/11/02/562681102.db2.gz KVWTXQNEAFQRPM-PLMJFGNFSA-N -2 3 632.419 4.559 1 30 KJEFHL C/C=C/C=C/c1cc2c(Br)c3c(c([O-])c2c(=O)[nH]1)[C@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C(OCC)=CC3=O)C1=O ZINC000049778236 562681101 /nfs/dbraw/zinc/68/11/01/562681101.db2.gz KVWTXQNEAFQRPM-PLMJFGNFSA-N -2 3 632.419 4.559 1 30 KJEFHL C[C@@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000049780624 562682028 /nfs/dbraw/zinc/68/20/28/562682028.db2.gz AAQVTVZDSVSAKL-MXVVBNHJSA-N -2 3 535.030 4.623 1 30 KJEFHL C[C@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000049780625 562682042 /nfs/dbraw/zinc/68/20/42/562682042.db2.gz AAQVTVZDSVSAKL-KPCMJMSPSA-N -2 3 535.030 4.623 1 30 KJEFHL C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c([O-])cc([O-])cc3o2)[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2C[C@@H]1O ZINC000049793558 562684964 /nfs/dbraw/zinc/68/49/64/562684964.db2.gz DUHUEQDHHJOBJV-AOIUAGPTSA-N -2 3 618.723 4.839 1 30 KJEFHL CCc1cc(F)c2ccccc2c1CNC(=O)c1c2c(c([O-])cc1OC)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2 ZINC000059766309 562702219 /nfs/dbraw/zinc/70/22/19/562702219.db2.gz FSXXQAXUJKNDPO-SSEXGKCCSA-N -2 3 531.536 4.703 1 30 in-vitro KJEFHL CCc1cc(F)c2ccccc2c1CNC(=O)c1c2c(c([O-])cc1OC)[C@@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2 ZINC000059766309 562702218 /nfs/dbraw/zinc/70/22/18/562702218.db2.gz FSXXQAXUJKNDPO-SSEXGKCCSA-N -2 3 531.536 4.703 1 30 in-vitro KJEFHL CCc1cc(F)c2ccccc2c1CNC(=O)c1c2c(c([O-])cc1OC)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2 ZINC000059766309 562702217 /nfs/dbraw/zinc/70/22/17/562702217.db2.gz FSXXQAXUJKNDPO-SSEXGKCCSA-N -2 3 531.536 4.703 1 30 in-vitro KJEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3CC(C)C)C2=O)C(=O)c2cc([O-])c(O)c(CC(C)C)c2C1=O ZINC000064527144 562706811 /nfs/dbraw/zinc/70/68/11/562706811.db2.gz QMQSAWHWCPIWPF-UHFFFAOYSA-N -2 3 518.562 4.997 1 30 KJEFHL COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2cc([O-])cc([O-])c2C(=O)C=Cc2ccc3c(c2)OCO3)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000072170343 562730299 /nfs/dbraw/zinc/73/02/99/562730299.db2.gz GIYBEPITSJVAAH-IXXCWMOESA-N -2 3 658.616 4.661 1 30 KJEFHL COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2cc([O-])cc([O-])c2C(=O)C=Cc2ccc3c(c2)OCO3)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000072170346 562730314 /nfs/dbraw/zinc/73/03/14/562730314.db2.gz GIYBEPITSJVAAH-LCPOEGHPSA-N -2 3 658.616 4.661 1 30 KJEFHL COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2cc([O-])cc([O-])c2C(=O)C=Cc2ccc(O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000072170707 562730350 /nfs/dbraw/zinc/73/03/50/562730350.db2.gz DRYFDXUYJDXPIC-MIANJLSGSA-N -2 3 630.606 4.638 1 30 KJEFHL COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2cc([O-])cc([O-])c2C(=O)C=Cc2ccc(O)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000072170708 562730356 /nfs/dbraw/zinc/73/03/56/562730356.db2.gz DRYFDXUYJDXPIC-LFNCSFBISA-N -2 3 630.606 4.638 1 30 KJEFHL CS(=O)(=O)[N-]c1cccc(S(=O)(=O)[N-]C(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccccc2F)c1 ZINC000082158081 562741068 /nfs/dbraw/zinc/74/10/68/562741068.db2.gz SNRCLOJVZATBIN-UHFFFAOYSA-N -2 3 629.091 4.902 1 30 KJEFHL C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC(=O)CP(=O)([O-])[O-] ZINC000082165162 562741406 /nfs/dbraw/zinc/74/14/06/562741406.db2.gz QZBYVCBEPYRXIC-VGZPERKLSA-N -2 3 690.767 4.972 1 30 KJEFHL COc1cc([O-])c2c(=O)c(OC)c3c4c5c(c(OC)c([O-])c6c(=O)cc(OC)c(c1c24)c65)CC(C)=C3C(C)=NCCCCS(=O)(=O)[O-] ZINC000084655049 562747393 /nfs/dbraw/zinc/74/73/93/562747393.db2.gz SCVLRAITKSLBTL-PTEHHBOZSA-N -3 3 663.701 4.800 1 30 KJEFHL COc1cc(=O)c2c([O-])c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=NCCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084655049 562747392 /nfs/dbraw/zinc/74/73/92/562747392.db2.gz SCVLRAITKSLBTL-PTEHHBOZSA-N -3 3 663.701 4.800 1 30 KJEFHL COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc([O-])c2c(=O)c(OC)c(c4c21)C(C(C)=NCCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084655049 562747391 /nfs/dbraw/zinc/74/73/91/562747391.db2.gz SCVLRAITKSLBTL-PTEHHBOZSA-N -3 3 663.701 4.800 1 30 KJEFHL COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=NCCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084655049 562747390 /nfs/dbraw/zinc/74/73/90/562747390.db2.gz SCVLRAITKSLBTL-PTEHHBOZSA-N -3 3 663.701 4.800 1 30 KJEFHL N#Cc1c(=O)[n-]c(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccc([O-])cc1 ZINC000084671455 562748581 /nfs/dbraw/zinc/74/85/81/562748581.db2.gz DQXDUIMRYWNDHP-UHFFFAOYSA-N -2 3 621.462 4.885 1 30 KJEFHL CC(C)CN(c1ccc([C@@]([O-])(C#Cc2ccc(C(=O)[O-])cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000084690524 562749635 /nfs/dbraw/zinc/74/96/35/562749635.db2.gz BDTIEODGWNQJHA-MHZLTWQESA-N -2 3 556.562 4.909 1 30 KJEFHL CC(C)CN(c1ccc([C@]([O-])(C#Cc2ccc(C(=O)[O-])cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000084690525 562749679 /nfs/dbraw/zinc/74/96/79/562749679.db2.gz BDTIEODGWNQJHA-HHHXNRCGSA-N -2 3 556.562 4.909 1 30 KJEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)cc(Cl)c3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000084709500 562750332 /nfs/dbraw/zinc/75/03/32/562750332.db2.gz TURKOZADAUULDM-GDLZYMKVSA-N -2 3 533.964 4.964 1 30 KJEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)cc(Cl)c3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000084709500 562750331 /nfs/dbraw/zinc/75/03/31/562750331.db2.gz TURKOZADAUULDM-GDLZYMKVSA-N -2 3 533.964 4.964 1 30 KJEFHL COc1cc([O-])c2c(c1C(=O)NCc1c(C)cc(Cl)c3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000084709500 562750330 /nfs/dbraw/zinc/75/03/30/562750330.db2.gz TURKOZADAUULDM-GDLZYMKVSA-N -2 3 533.964 4.964 1 30 KJEFHL CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccc([O-])cc2o1 ZINC000095541522 562756169 /nfs/dbraw/zinc/75/61/69/562756169.db2.gz YUDLQKQJNUUVQA-BKHJTQGXSA-N -2 3 752.246 4.649 1 30 KJEFHL CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095609768 562783989 /nfs/dbraw/zinc/78/39/89/562783989.db2.gz YAYWGSTYEKWOPL-PIXAVGEUSA-N -2 3 823.664 4.573 1 30 KJEFHL COC(=O)[C@@]1(C/C=C(\C)C(=O)[O-])OC(C)(C)[C@H]2CC(=O)C=C3C(=O)c4c([O-])c(CC=C(C)C)c5c(c4O[C@@]321)C(C)(C)[C@H](C)O5 ZINC000095915110 291866912 /nfs/dbraw/zinc/86/69/12/291866912.db2.gz NSXJYXNANXQGCY-JOXVHFRWSA-N -2 3 608.684 4.930 1 30 biogenic,in-vitro KJEFHL N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCC[C@H](C(=O)[O-])C3)c(Cl)cc2Cl)sc2c1CCCC2 ZINC000096914386 562800726 /nfs/dbraw/zinc/80/07/26/562800726.db2.gz CTKINWQBRNPHNC-LBPRGKRZSA-N -2 3 542.466 4.543 1 30 KJEFHL N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)[O-])C3)c(Cl)cc2Cl)sc2c1CCCC2 ZINC000096914387 562800773 /nfs/dbraw/zinc/80/07/73/562800773.db2.gz CTKINWQBRNPHNC-GFCCVEGCSA-N -2 3 542.466 4.543 1 30 KJEFHL 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