smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1ccc([N-]N=C2C(=O)Nc3c2cc(Cl)cc3Cl)c([N+](=O)[O-])c1 ZINC000009090266 555509212 /nfs/dbraw/zinc/50/92/12/555509212.db2.gz ILLOZMJECNLFJL-UHFFFAOYSA-N -1 3 430.229 2.317 50 30 IEEAHM C[C@@H]1CN(C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@H](C)O1 ZINC000100870772 557193753 /nfs/dbraw/zinc/19/37/53/557193753.db2.gz KKZSFDBVMYHTQI-BETUJISGSA-N -1 3 432.523 2.426 50 30 IEEAHM C[C@@H]1CN(C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@@H](C)O1 ZINC000100870775 557193846 /nfs/dbraw/zinc/19/38/46/557193846.db2.gz KKZSFDBVMYHTQI-CHWSQXEVSA-N -1 3 432.523 2.426 50 30 IEEAHM COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc(OC)c1OC ZINC000018201250 557249725 /nfs/dbraw/zinc/24/97/25/557249725.db2.gz BZEXVRMMAYVQSX-HNNXBMFYSA-N -1 3 433.420 2.254 50 30 IEEAHM CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccccc3)c([O-])c2c1 ZINC000006296593 562946636 /nfs/dbraw/zinc/94/66/36/562946636.db2.gz DIJINQOLOLKGCJ-UHFFFAOYSA-N -1 3 438.509 2.035 50 30 IEEAHM N#Cc1ccc(S(=O)(=O)NCc2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1 ZINC000064991798 569084929 /nfs/dbraw/zinc/08/49/29/569084929.db2.gz JLAPDALOVKZMMZ-UHFFFAOYSA-N -1 3 435.437 2.419 50 30 IEEAHM C[C@@H](O)CN(/N=C/c1cc(Br)ccc1[O-])C1=NS(=O)(=O)c2ccccc21 ZINC000009851462 569571423 /nfs/dbraw/zinc/57/14/23/569571423.db2.gz LCRVXDFKPVPIEC-YXZFXQPTSA-N -1 3 438.303 2.321 50 30 IEEAHM N#CC1=C([O-])NC(N2CCN(c3ccccc3)CC2)=NC12CCN(Cc1ccccc1)CC2 ZINC000016652400 132357049 /nfs/dbraw/zinc/35/70/49/132357049.db2.gz BBFOMBWDGLUODL-QHCPKHFHSA-N -1 3 442.567 2.469 50 30 IEEAHM C#CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[n-]1)CC(C)C ZINC000036207340 518305262 /nfs/dbraw/zinc/30/52/62/518305262.db2.gz BLPLSZWJELRWGM-INIZCTEOSA-N -1 3 447.557 2.105 50 30 IEEAHM COc1ccc(OC)c(S(=O)(=O)[N-]N=Cc2c[nH]nc2-c2ccc(OC)c(OC)c2)c1 ZINC000019644512 556839180 /nfs/dbraw/zinc/83/91/80/556839180.db2.gz AINBMLNTLNCNAX-UUYOSTAYSA-N -1 3 446.485 2.424 50 30 IEEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2cccnc2)cc1OC ZINC000018200554 557249382 /nfs/dbraw/zinc/24/93/82/557249382.db2.gz KSJSTWDXZNPZAX-KUHUBIRLSA-N -1 3 446.463 2.434 50 30 IEEAHM CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1[O-])C1=NS(=O)(=O)c2ccccc21 ZINC000027527421 557263465 /nfs/dbraw/zinc/26/34/65/557263465.db2.gz ZAOGMDQYCJFTLM-HYARGMPZSA-N -1 3 428.514 2.482 50 30 IEEAHM C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1[O-] ZINC000009235147 568818259 /nfs/dbraw/zinc/81/82/59/568818259.db2.gz JNAREAWPQQJFBE-UHFFFAOYSA-N -1 3 445.526 2.215 50 30 IEEAHM C=CCOC(=O)c1sc2[n-]c(CN(CC(C)C)C[C@H](O)COCC)nc(=O)c2c1C ZINC000036206768 518978869 /nfs/dbraw/zinc/97/88/69/518978869.db2.gz OXURHUPSALOWBI-HNNXBMFYSA-N -1 3 437.562 2.491 50 30 IEEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2cccnc2)cc1OC ZINC000018200550 557249068 /nfs/dbraw/zinc/24/90/68/557249068.db2.gz KSJSTWDXZNPZAX-IFXJQAMLSA-N -1 3 446.463 2.434 50 30 IEEAHM COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc(OC)c1OC ZINC000018201251 557249615 /nfs/dbraw/zinc/24/96/15/557249615.db2.gz BZEXVRMMAYVQSX-OAHLLOKOSA-N -1 3 433.420 2.254 50 30 IEEAHM N#Cc1c(Br)cccc1S(=O)(=O)[N-][C@H]1CCN(Cc2ccccc2)C1=O ZINC000225834716 569409330 /nfs/dbraw/zinc/40/93/30/569409330.db2.gz TZIXKCODXSXLAV-INIZCTEOSA-N -1 3 434.315 2.400 50 30 IEEAHM Cc1c(C#N)c([N-]C(=O)c2nn(C)cc2I)sc1C(=O)N(C)C ZINC000002777924 569420742 /nfs/dbraw/zinc/42/07/42/569420742.db2.gz AEGLQUNGCDXVTL-UHFFFAOYSA-N -1 3 443.270 2.220 50 30 IEEAHM O=C(C[C@H]1SC(N=Nc2csc(=O)[n-]2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000013686080 527185423 /nfs/dbraw/zinc/18/54/23/527185423.db2.gz QKJZCTCLCNDBON-SECBINFHSA-N -1 3 431.421 2.392 50 30 IEEAHM Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000002246225 555761840 /nfs/dbraw/zinc/76/18/40/555761840.db2.gz OTQSDBCOMHJBFH-JWHVREMKSA-N -1 3 446.467 2.369 50 30 IEEAHM CCCCCCCCN1C(=O)C(=C(C)NCCCN2CCN(C)CC2)C(=O)[N-]C1=S ZINC000102159998 557312933 /nfs/dbraw/zinc/31/29/33/557312933.db2.gz ZBLDRXJSADRBRK-HNENSFHCSA-N -1 3 437.654 2.091 50 30 IEEAHM NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1c1ccc(I)cc1 ZINC000000939951 568640713 /nfs/dbraw/zinc/64/07/13/568640713.db2.gz YOVDHTLPDJHNQY-UHFFFAOYSA-N -1 3 444.232 2.244 50 30 IEEAHM C=CCN1C(=O)c2ccc(C(=O)[N-]c3nnc(SCC(=O)OCC)s3)cc2C1=O ZINC000022967796 568859039 /nfs/dbraw/zinc/85/90/39/568859039.db2.gz YCMZXRDSISFNEB-UHFFFAOYSA-N -1 3 432.483 2.228 50 30 IEEAHM CN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCC3)cc1 ZINC000003306808 569445252 /nfs/dbraw/zinc/44/52/52/569445252.db2.gz OAAXVOJKADJMFM-UHFFFAOYSA-N -1 3 434.568 2.486 50 30 IEEAHM C#CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1)C(C)C ZINC000036207418 518306545 /nfs/dbraw/zinc/30/65/45/518306545.db2.gz YDJTVNYDLNCMCK-HNNXBMFYSA-N -1 3 435.546 2.079 50 30 IEEAHM C[C@@H](OC(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccccc1C#N ZINC000012879703 525887310 /nfs/dbraw/zinc/88/73/10/525887310.db2.gz HGUVNHYOTFAYAJ-GFCCVEGCSA-N -1 3 437.424 2.075 50 30 IEEAHM COc1ccc(C=Nc2ccccc2N=C(C#N)c2nc3c([n-]2)c(=O)n(C)c(=O)n3C)cc1 ZINC000005351033 556047041 /nfs/dbraw/zinc/04/70/41/556047041.db2.gz UXUSDIMBRIERSJ-RLVZGLCFSA-N -1 3 441.451 2.364 50 30 IEEAHM COc1ccc(C=Nc2ccccc2N=C(C#N)c2nc3c([n-]2)n(C)c(=O)n(C)c3=O)cc1 ZINC000005351033 556047042 /nfs/dbraw/zinc/04/70/42/556047042.db2.gz UXUSDIMBRIERSJ-RLVZGLCFSA-N -1 3 441.451 2.364 50 30 IEEAHM COc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)c(OC)c1OC ZINC000018201227 557249740 /nfs/dbraw/zinc/24/97/40/557249740.db2.gz YPPDDFHVWYOIDX-CQSZACIVSA-N -1 3 433.420 2.254 50 30 IEEAHM CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000002644925 569414045 /nfs/dbraw/zinc/41/40/45/569414045.db2.gz LSKOQBKEXGNSMX-UHFFFAOYSA-N -1 3 449.916 2.347 50 30 IEEAHM C[C@H]1C[C@H](C)CN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)CCC#N)cc3c2[O-])C1 ZINC000009495524 569541080 /nfs/dbraw/zinc/54/10/80/569541080.db2.gz JHPBHRPXXTWBEB-GJZGRUSLSA-N -1 3 430.530 2.180 50 30 IEEAHM CC(C)CCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000010103104 569577809 /nfs/dbraw/zinc/57/78/09/569577809.db2.gz AOHFYGDHOWHJLS-UHFFFAOYSA-N -1 3 449.309 2.384 50 30 IEEAHM COc1ccc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)c(OC)c1OC ZINC000018201225 525395987 /nfs/dbraw/zinc/39/59/87/525395987.db2.gz YPPDDFHVWYOIDX-AWEZNQCLSA-N -1 3 433.420 2.254 50 30 IEEAHM C[C@H](OC(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccccc1C#N ZINC000012879712 525882007 /nfs/dbraw/zinc/88/20/07/525882007.db2.gz HGUVNHYOTFAYAJ-LBPRGKRZSA-N -1 3 437.424 2.075 50 30 IEEAHM CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000032745462 556315318 /nfs/dbraw/zinc/31/53/18/556315318.db2.gz UMPZBTUHLZBVIT-UHFFFAOYSA-N -1 3 439.468 2.117 50 30 IEEAHM C[C@H]1CN(C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@H](C)O1 ZINC000100870774 557193911 /nfs/dbraw/zinc/19/39/11/557193911.db2.gz KKZSFDBVMYHTQI-STQMWFEESA-N -1 3 432.523 2.426 50 30 IEEAHM CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C[N-]S(=O)(=O)c3cccs3)C2)o1 ZINC000012373551 562981891 /nfs/dbraw/zinc/98/18/91/562981891.db2.gz VPXLYCDQZHKCFN-OAHLLOKOSA-N -1 3 436.555 2.294 50 30 IEEAHM CC([O-])=C1C=CC(=NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)C=C1 ZINC000334158132 568750944 /nfs/dbraw/zinc/75/09/44/568750944.db2.gz SFTZKBWGBOHKDZ-INIZCTEOSA-N -1 3 439.486 2.326 50 30 IEEAHM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1Br ZINC000095959568 569376938 /nfs/dbraw/zinc/37/69/38/569376938.db2.gz CFHOHKIQQZXSFK-UHFFFAOYSA-N -1 3 430.305 2.077 50 30 IEEAHM O=C(COC(=O)c1ccc([O-])cc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013140262 526914130 /nfs/dbraw/zinc/91/41/30/526914130.db2.gz RQWZKJNWURCKRY-UHFFFAOYSA-N -1 3 445.497 2.439 50 30 IEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1c2ccccc2NC(=O)C[C@H]1C ZINC000017224618 569176120 /nfs/dbraw/zinc/17/61/20/569176120.db2.gz VAXHEYGURHCBJD-CYBMUJFWSA-N -1 3 436.468 2.103 50 30 IEEAHM C[C@@H](OC(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000008751069 569290302 /nfs/dbraw/zinc/29/03/02/569290302.db2.gz OORUQCLCTCPJHJ-GFCCVEGCSA-N -1 3 437.424 2.075 50 30 IEEAHM C[C@@H]1C[C@H](C)CN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)CCC#N)cc3c2[O-])C1 ZINC000009495521 569541045 /nfs/dbraw/zinc/54/10/45/569541045.db2.gz JHPBHRPXXTWBEB-GASCZTMLSA-N -1 3 430.530 2.180 50 30 IEEAHM C#CCOC[C@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1)C(C)C ZINC000036207419 518313292 /nfs/dbraw/zinc/31/32/92/518313292.db2.gz YDJTVNYDLNCMCK-OAHLLOKOSA-N -1 3 435.546 2.079 50 30 IEEAHM COC(=O)c1cc(C)nc2nc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)[n-]c(=O)c21 ZINC000048355192 521828342 /nfs/dbraw/zinc/82/83/42/521828342.db2.gz PIPOAJMSVWCUFF-GFCCVEGCSA-N -1 3 429.502 2.236 50 30 IEEAHM COCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc21 ZINC000002256739 555763137 /nfs/dbraw/zinc/76/31/37/555763137.db2.gz CDMJCCZXHHLOOM-BRJLIKDPSA-N -1 3 434.456 2.226 50 30 IEEAHM Cc1cc(C)n2nc(CCCNC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)c(C#N)c2n1 ZINC000032913230 556589575 /nfs/dbraw/zinc/58/95/75/556589575.db2.gz HQOATDIICPUMLM-UHFFFAOYSA-N -1 3 431.500 2.076 50 30 IEEAHM COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000102014228 557297985 /nfs/dbraw/zinc/29/79/85/557297985.db2.gz NXSISCUBSDSTEL-OWCSCZDJSA-N -1 3 438.274 2.419 50 30 IEEAHM CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C[N-]S(=O)(=O)c3cccs3)C2)o1 ZINC000012373550 562981856 /nfs/dbraw/zinc/98/18/56/562981856.db2.gz VPXLYCDQZHKCFN-HNNXBMFYSA-N -1 3 436.555 2.294 50 30 IEEAHM C[C@H](CO)N(/N=C/c1cc(Br)ccc1[O-])C1=NS(=O)(=O)c2ccccc21 ZINC000008660773 569469706 /nfs/dbraw/zinc/46/97/06/569469706.db2.gz YHIUNASSSRIDOX-YXZFXQPTSA-N -1 3 438.303 2.321 50 30 IEEAHM O=C(C[C@H]1SC(N=Nc2csc(=O)[n-]2)NC1=O)Nc1ccc(Br)cc1 ZINC000009428219 569533519 /nfs/dbraw/zinc/53/35/19/569533519.db2.gz FPKXACRVVIBRQT-SECBINFHSA-N -1 3 442.320 2.135 50 30 IEEAHM N#CCCN(C(=O)COC(=O)CC[N-]S(=O)(=O)c1cccs1)c1ccccc1F ZINC000021180685 526449382 /nfs/dbraw/zinc/44/93/82/526449382.db2.gz HPWRYKDQHTZIRA-UHFFFAOYSA-N -1 3 439.490 2.046 50 30 IEEAHM Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000002246223 555761941 /nfs/dbraw/zinc/76/19/41/555761941.db2.gz OTQSDBCOMHJBFH-DFLSZHIOSA-N -1 3 446.467 2.369 50 30 IEEAHM C=CCOc1ccc(-c2nnc(CCC(=O)NCCN3CCCCC3)c(=O)[n-]2)cc1OC ZINC000034766195 555906388 /nfs/dbraw/zinc/90/63/88/555906388.db2.gz LONBICKTJUGXNM-UHFFFAOYSA-N -1 3 441.532 2.352 50 30 IEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 ZINC000011526100 557159288 /nfs/dbraw/zinc/15/92/88/557159288.db2.gz YFPJVLSBLRLSJZ-UHFFFAOYSA-N -1 3 435.528 2.015 50 30 IEEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2cccnc2)cc1OC ZINC000018200551 557249408 /nfs/dbraw/zinc/24/94/08/557249408.db2.gz KSJSTWDXZNPZAX-AUUYWEPGSA-N -1 3 446.463 2.434 50 30 IEEAHM C[C@H](OC(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000008751063 569290319 /nfs/dbraw/zinc/29/03/19/569290319.db2.gz OORUQCLCTCPJHJ-LBPRGKRZSA-N -1 3 437.424 2.075 50 30 IEEAHM COc1ccc(-c2nc(NCc3ccc(N4CCN(C)CC4)nc3)[n-]c(=O)c2C#N)cc1 ZINC000040130046 569490206 /nfs/dbraw/zinc/49/02/06/569490206.db2.gz YEJDNIVVSRRPKW-UHFFFAOYSA-N -1 3 431.500 2.488 50 30 IEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 ZINC000040134203 569490502 /nfs/dbraw/zinc/49/05/02/569490502.db2.gz HZSFACXFMNCVBF-UHFFFAOYSA-N -1 3 442.479 2.292 50 30 IEEAHM CC(C)CCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000008435556 556173309 /nfs/dbraw/zinc/17/33/09/556173309.db2.gz AOHFYGDHOWHJLS-AWQFTUOYSA-N -1 3 449.309 2.384 50 30 IEEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCOC)c([O-])c2c1 ZINC000006296458 562946585 /nfs/dbraw/zinc/94/65/85/562946585.db2.gz CPKFGPZBHGXNHR-UHFFFAOYSA-N -1 3 441.509 2.286 50 30 IEEAHM COc1ccc2c(c1)[n-]cc(C(=O)NCCCc1nn3c(nc(C)cc3C)c1C#N)c2=O ZINC000078597151 568762100 /nfs/dbraw/zinc/76/21/00/568762100.db2.gz RLVNYLDCTIIHCO-UHFFFAOYSA-N -1 3 430.468 2.431 50 30 IEEAHM CN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)N(C)CCC#N)cc2c1[O-] ZINC000006181051 568868002 /nfs/dbraw/zinc/86/80/02/568868002.db2.gz LYULPSHLDFKUAL-UHFFFAOYSA-N -1 3 438.509 2.334 50 30 IEEAHM CC([O-])=C1C=CC(=NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)C=C1 ZINC000334158133 568903584 /nfs/dbraw/zinc/90/35/84/568903584.db2.gz SFTZKBWGBOHKDZ-MRXNPFEDSA-N -1 3 439.486 2.326 50 30 IEEAHM N#Cc1c(Br)cccc1S(=O)(=O)[N-][C@@H]1CCN(Cc2ccccc2)C1=O ZINC000225834697 569409339 /nfs/dbraw/zinc/40/93/39/569409339.db2.gz TZIXKCODXSXLAV-MRXNPFEDSA-N -1 3 434.315 2.400 50 30 IEEAHM N#Cc1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)[N-]CC(F)(F)F)c1 ZINC000003363438 569448018 /nfs/dbraw/zinc/44/80/18/569448018.db2.gz YWDCLMFNYTYMDZ-UHFFFAOYSA-N -1 3 447.416 2.256 50 30 IEEAHM C[C@H](O)CN(/N=C/c1cc(Br)ccc1[O-])C1=NS(=O)(=O)c2ccccc21 ZINC000009851459 569571442 /nfs/dbraw/zinc/57/14/42/569571442.db2.gz LCRVXDFKPVPIEC-LOMXTUQMSA-N -1 3 438.303 2.321 50 30 IEEAHM 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