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=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2O)C(=O)C=C(OC)C3=O)C1=O ZINC000001567821 561677698 /nfs/dbraw/zinc/67/76/98/561677698.db2.gz BZONSJUONOFNNP-MHSJTTIKSA-N 0 2 539.496 3.407 1 30 in-vitro KGEFLN COc1cc2cc3c(c(O)c2c2c1-c1c(cc4c(c1O)C(=O)C=C(OC)C4=O)C[C@](C)(O)CC(=O)O2)C(=O)C[C@@](C)(O)C3 ZINC000005839854 561699147 /nfs/dbraw/zinc/69/91/47/561699147.db2.gz FODICJOAXWMHEC-ACHIHNKUSA-N 0 2 588.565 3.318 1 30 KGEFLN COc1cc2cc3c(c(O)c2c2c1-c1c(cc4c(c1O)C(=O)C=C(OC)C4=O)C[C@](C)(O)CC(=O)O2)C(=O)C[C@](C)(O)C3 ZINC000005839859 561699188 /nfs/dbraw/zinc/69/91/88/561699188.db2.gz FODICJOAXWMHEC-ZWXJPIIXSA-N 0 2 588.565 3.318 1 30 KGEFLN COc1cc2cc3c(c(O)c2c2c1-c1c(cc4c(c1O)C(=O)C=C(OC)C4=O)C[C@@](C)(O)CC(=O)O2)C(=O)C[C@@](C)(O)C3 ZINC000005839866 561699176 /nfs/dbraw/zinc/69/91/76/561699176.db2.gz FODICJOAXWMHEC-AJQTZOPKSA-N 0 2 588.565 3.318 1 30 KGEFLN COc1cc2cc3c(c(O)c2c2c1-c1c(cc4c(c1O)C(=O)C=C(OC)C4=O)C[C@@](C)(O)CC(=O)O2)C(=O)C[C@](C)(O)C3 ZINC000005839871 561699134 /nfs/dbraw/zinc/69/91/34/561699134.db2.gz FODICJOAXWMHEC-ROJLCIKYSA-N 0 2 588.565 3.318 1 30 KGEFLN COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CC[NH+]3CCN(C(=O)OC(C)(C)C)CC3)C(=O)[O-])cc2)cc1 ZINC000026008553 561765800 /nfs/dbraw/zinc/76/58/00/561765800.db2.gz YUOAPDQYFOIVNS-VWLOTQADSA-N 0 2 557.669 3.040 1 30 KGEFLN COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CC[NH+]3CCN(C(=O)OC(C)(C)C)CC3)C(=O)[O-])cc2)cc1 ZINC000026008560 561765802 /nfs/dbraw/zinc/76/58/02/561765802.db2.gz YUOAPDQYFOIVNS-RUZDIDTESA-N 0 2 557.669 3.040 1 30 KGEFLN O=C(Cc1ccccc1)OCOC(=O)N=C(NCc1ccccc1)NC(=O)OCOC(=O)Cc1ccccc1 ZINC000026159702 561768484 /nfs/dbraw/zinc/76/84/84/561768484.db2.gz DDPYJJVDRKGJHG-UHFFFAOYSA-N 0 2 533.537 3.482 1 30 KGEFLN COc1ccc(CNC(=O)CN([C@@H](CCSCc2ccccc2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000026828343 561822337 /nfs/dbraw/zinc/82/23/37/561822337.db2.gz BSGLIFPGYIIUAJ-SANMLTNESA-N 0 2 587.720 3.208 1 30 KGEFLN COc1ccc(CNC(=O)CN([C@H](CCSCc2ccccc2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000026828348 561822416 /nfs/dbraw/zinc/82/24/16/561822416.db2.gz BSGLIFPGYIIUAJ-AREMUKBSSA-N 0 2 587.720 3.208 1 30 KGEFLN C=C1C[C@@](C[NH+]2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4CC)CC2)(c2ccc(OC)cc2)OC1=O ZINC000027208480 561846567 /nfs/dbraw/zinc/84/65/67/561846567.db2.gz ZOFJAIABGYGJCP-GDLZYMKVSA-N 0 2 535.572 3.388 1 30 KGEFLN C=C1C[C@](C[NH+]2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4CC)CC2)(c2ccc(OC)cc2)OC1=O ZINC000027208482 561846579 /nfs/dbraw/zinc/84/65/79/561846579.db2.gz ZOFJAIABGYGJCP-LJAQVGFWSA-N 0 2 535.572 3.388 1 30 KGEFLN C=C1C[C@@](C[NH+]2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4CC)CC2)(c2ccccc2)OC1=O ZINC000027210308 561847056 /nfs/dbraw/zinc/84/70/56/561847056.db2.gz BONWANNZKCNWOC-MUUNZHRXSA-N 0 2 505.546 3.379 1 30 KGEFLN C=C1C[C@](C[NH+]2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4CC)CC2)(c2ccccc2)OC1=O ZINC000027210310 561847059 /nfs/dbraw/zinc/84/70/59/561847059.db2.gz BONWANNZKCNWOC-NDEPHWFRSA-N 0 2 505.546 3.379 1 30 KGEFLN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029548793 562030439 /nfs/dbraw/zinc/03/04/39/562030439.db2.gz RQBKPRMOKCVJDU-BTSSXAPNSA-N 0 2 723.547 3.019 1 30 KGEFLN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029549045 562030577 /nfs/dbraw/zinc/03/05/77/562030577.db2.gz WFAGTWWCRXNDOW-HVRXFSNBSA-N 0 2 721.531 3.102 1 30 KGEFLN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029563278 562033751 /nfs/dbraw/zinc/03/37/51/562033751.db2.gz HTRQRUCNDNLJOV-GQZHKIKZSA-N 0 2 655.525 3.494 1 30 KGEFLN N#Cc1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(=O)[nH]1 ZINC000036177881 562049568 /nfs/dbraw/zinc/04/95/68/562049568.db2.gz OMCXRFLATRVRKW-QHCPKHFHSA-N 0 2 551.529 3.167 1 30 KGEFLN CC(C)Sc1c(O)c2c(c(O)c1SC(C)C)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@@H+]3C ZINC000040656019 562078796 /nfs/dbraw/zinc/07/87/96/562078796.db2.gz YIAXLLKAOIIKAK-QMFOTSBISA-N 0 2 507.678 3.038 1 30 KGEFLN CC(C)Sc1c(O)c2c(c(O)c1SC(C)C)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@H+]3C ZINC000040656019 562078795 /nfs/dbraw/zinc/07/87/95/562078795.db2.gz YIAXLLKAOIIKAK-QMFOTSBISA-N 0 2 507.678 3.038 1 30 KGEFLN CC(C)Sc1c(O)c2c(c(O)c1SC(C)C)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@@H+]3C ZINC000040656021 562078799 /nfs/dbraw/zinc/07/87/99/562078799.db2.gz YIAXLLKAOIIKAK-IYUJOENBSA-N 0 2 507.678 3.038 1 30 KGEFLN CC(C)Sc1c(O)c2c(c(O)c1SC(C)C)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@H+]3C ZINC000040656021 562078798 /nfs/dbraw/zinc/07/87/98/562078798.db2.gz YIAXLLKAOIIKAK-IYUJOENBSA-N 0 2 507.678 3.038 1 30 KGEFLN COC[C@H]1OC(=O)C(C[N@@H+](C)CCCCCC(=O)[O-])=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C ZINC000044351069 562654449 /nfs/dbraw/zinc/65/44/49/562654449.db2.gz HWQASMDRNXGWGS-IUWLPQEXSA-N 0 2 573.639 3.037 1 30 KGEFLN COC[C@H]1OC(=O)C(C[N@H+](C)CCCCCC(=O)[O-])=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C ZINC000044351069 562654448 /nfs/dbraw/zinc/65/44/48/562654448.db2.gz HWQASMDRNXGWGS-IUWLPQEXSA-N 0 2 573.639 3.037 1 30 KGEFLN Cc1cccc(S(=O)(=O)N=C(O)NCc2ccc(CNC(O)=NS(=O)(=O)c3cccc(C)c3)cc2)c1 ZINC000044386461 562655908 /nfs/dbraw/zinc/65/59/08/562655908.db2.gz IOMUQUARDGBTGZ-UHFFFAOYSA-N 0 2 530.628 3.088 1 30 KGEFLN Cc1cccc(S(=O)(=O)N=C(O)NCc2cccc(CNC(O)=NS(=O)(=O)c3cccc(C)c3)c2)c1 ZINC000044386521 562655967 /nfs/dbraw/zinc/65/59/67/562655967.db2.gz HMOSELCPPORRCC-UHFFFAOYSA-N 0 2 530.628 3.088 1 30 KGEFLN N#Cc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1 ZINC000044388107 562656264 /nfs/dbraw/zinc/65/62/64/562656264.db2.gz MUHKPXPWRCQQSR-UHFFFAOYSA-N 0 2 555.601 3.393 1 30 KGEFLN N#Cc1cccc(S(=O)(=O)N2C[C@H]([N@H+]3CC[C@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1 ZINC000049678986 562668700 /nfs/dbraw/zinc/66/87/00/562668700.db2.gz CPBOFXSFJQORHL-DRTLDKAOSA-N 0 2 703.580 3.500 1 30 KGEFLN N#Cc1cccc(S(=O)(=O)N2C[C@H]([N@@H+]3CC[C@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1 ZINC000049678986 562668699 /nfs/dbraw/zinc/66/86/99/562668699.db2.gz CPBOFXSFJQORHL-DRTLDKAOSA-N 0 2 703.580 3.500 1 30 KGEFLN N#Cc1cccc(S(=O)(=O)N2C[C@H]([N@H+]3CC[C@@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1 ZINC000049680312 562669188 /nfs/dbraw/zinc/66/91/88/562669188.db2.gz CPBOFXSFJQORHL-IOHLROGTSA-N 0 2 703.580 3.500 1 30 KGEFLN N#Cc1cccc(S(=O)(=O)N2C[C@H]([N@@H+]3CC[C@@H](F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1 ZINC000049680312 562669187 /nfs/dbraw/zinc/66/91/87/562669187.db2.gz CPBOFXSFJQORHL-IOHLROGTSA-N 0 2 703.580 3.500 1 30 KGEFLN C=CCOC(=O)NCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1 ZINC000049756984 562675355 /nfs/dbraw/zinc/67/53/55/562675355.db2.gz RGWHQFVQMFBARM-UHFFFAOYSA-N 0 2 692.131 3.434 1 30 KGEFLN O=S(=O)(N=C(O)NC1CCCCC1)c1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000049878050 562690412 /nfs/dbraw/zinc/69/04/12/562690412.db2.gz OXHCFLLVNKWEIN-UHFFFAOYSA-N 0 2 544.493 3.495 1 30 KGEFLN CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N=C(O)NC3CCC(C)CC3)cc2)cc1C ZINC000049878644 562690747 /nfs/dbraw/zinc/69/07/47/562690747.db2.gz BYNUVELTFRYSNU-UHFFFAOYSA-N 0 2 550.703 3.245 1 30 KGEFLN COC(=O)CC1=CC(=O)[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1 ZINC000058583406 562700065 /nfs/dbraw/zinc/70/00/65/562700065.db2.gz JZRMMLYGOBWIGY-HZFVGLMFSA-N 0 2 522.462 3.209 1 30 KGEFLN [NH2+]=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCCCCCC(=O)NCCC(=O)[O-] ZINC000058583537 562700111 /nfs/dbraw/zinc/70/01/11/562700111.db2.gz PULFOEDOYWOIME-WJOKGBTCSA-N 0 2 700.837 3.468 1 30 KGEFLN Cn1c(=S)[nH]n2c1c(C#N)c(-c1ccccc1OCCOc1ccccc1-c1c(C#N)c3n(C)c(=S)[nH]n3c(=N)c1C#N)c(C#N)c2=N ZINC000058599143 562700791 /nfs/dbraw/zinc/70/07/91/562700791.db2.gz FPAAJKGXNAXPME-UHFFFAOYSA-O 0 2 671.752 3.063 1 30 KGEFLN COc1c(N2CCC[C@@H]([N@@H+](C)CCN3C(=O)/C(=N/O)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058599239 562700804 /nfs/dbraw/zinc/70/08/04/562700804.db2.gz MZATVDDUDKLASU-UQVNNWKDSA-N 0 2 577.613 3.308 1 30 KGEFLN COc1c(N2CCC[C@@H]([N@H+](C)CCN3C(=O)/C(=N/O)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058599239 562700803 /nfs/dbraw/zinc/70/08/03/562700803.db2.gz MZATVDDUDKLASU-UQVNNWKDSA-N 0 2 577.613 3.308 1 30 KGEFLN C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1 ZINC000058599877 562700805 /nfs/dbraw/zinc/70/08/05/562700805.db2.gz ZBMADTDCHDLKOH-QOZAYPEFSA-N 0 2 505.659 3.215 1 30 KGEFLN COc1c(N2CCC[C@@H]([N@@H+](C)CCN3C(=O)/C(=N/O)c4ccccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058650660 562701289 /nfs/dbraw/zinc/70/12/89/562701289.db2.gz AHPCJOZYLUXMNW-QGVFYGKKSA-N 0 2 559.623 3.169 1 30 KGEFLN COc1c(N2CCC[C@@H]([N@H+](C)CCN3C(=O)/C(=N/O)c4ccccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058650660 562701288 /nfs/dbraw/zinc/70/12/88/562701288.db2.gz AHPCJOZYLUXMNW-QGVFYGKKSA-N 0 2 559.623 3.169 1 30 KGEFLN COc1c(N2CCC[C@H]([N@@H+](C)CCN3C(=O)/C(=N/O)c4ccccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000064447219 562705345 /nfs/dbraw/zinc/70/53/45/562705345.db2.gz AHPCJOZYLUXMNW-ARKCQFNISA-N 0 2 559.623 3.169 1 30 KGEFLN COc1c(N2CCC[C@H]([N@H+](C)CCN3C(=O)/C(=N/O)c4ccccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000064447219 562705344 /nfs/dbraw/zinc/70/53/44/562705344.db2.gz AHPCJOZYLUXMNW-ARKCQFNISA-N 0 2 559.623 3.169 1 30 KGEFLN COc1c(N2CCC[C@H]([N@@H+](C)CCN3C(=O)/C(=N/O)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000064633641 562708913 /nfs/dbraw/zinc/70/89/13/562708913.db2.gz MZATVDDUDKLASU-RGVWWLMMSA-N 0 2 577.613 3.308 1 30 KGEFLN COc1c(N2CCC[C@H]([N@H+](C)CCN3C(=O)/C(=N/O)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000064633641 562708912 /nfs/dbraw/zinc/70/89/12/562708912.db2.gz MZATVDDUDKLASU-RGVWWLMMSA-N 0 2 577.613 3.308 1 30 KGEFLN CN(C)c1ccc(-c2ccc3cc4c(c(O)c3c2)C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]2C4)cc1 ZINC000071296147 562717474 /nfs/dbraw/zinc/71/74/74/562717474.db2.gz OQDOGSLBKLDWIM-UOSGFGQCSA-N 0 2 583.641 3.007 1 30 KGEFLN CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(C)=O)C(=O)OC(C)(C)C)c2)c1-c1ccccc1 ZINC000072136393 562727911 /nfs/dbraw/zinc/72/79/11/562727911.db2.gz FXEZJYUGERELLE-HWIUFGAZSA-N 0 2 682.741 3.166 1 30 KGEFLN C[N@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[N-]S(C)(=O)=O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073167438 562734565 /nfs/dbraw/zinc/73/45/65/562734565.db2.gz DJIOMPOCKHODJH-UHFFFAOYSA-N 0 2 568.102 3.292 1 30 KGEFLN C[N@@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[N-]S(C)(=O)=O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073167438 562734564 /nfs/dbraw/zinc/73/45/64/562734564.db2.gz DJIOMPOCKHODJH-UHFFFAOYSA-N 0 2 568.102 3.292 1 30 KGEFLN O=C(NCCCSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O ZINC000084652885 562746696 /nfs/dbraw/zinc/74/66/96/562746696.db2.gz BDYSKDIFUSBAPW-UOSOPFLXSA-N 0 2 646.358 3.424 1 30 KGEFLN C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@@](C)(COC(C)=O)OC(=O)C[C@@H]2OC(=O)O)[C@@H](OC=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@]12O ZINC000095541531 562756155 /nfs/dbraw/zinc/75/61/55/562756155.db2.gz ITIUHHJPOCVRDD-MGVQCJDMSA-N 0 2 806.811 3.208 1 30 KGEFLN CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 ZINC000095547901 562758966 /nfs/dbraw/zinc/75/89/66/562758966.db2.gz COVIVZAZPSQKEL-BCRBTCHHSA-N 0 2 723.728 3.239 1 30 KGEFLN 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