smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=N/n2cnc3c4cc(Br)ccc4nc-3c2[O-])cc1C[NH+]1CCOCC1 ZINC000008829129 562955022 /nfs/dbraw/zinc/95/50/22/562955022.db2.gz OUTQVWPKCYYSKO-RPPGKUMJSA-N 0 1 496.365 3.727 1 30 JHEFMN O=C1NC(=O)[C@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000026026285 563022118 /nfs/dbraw/zinc/02/21/18/563022118.db2.gz AGPMHAMSTULYMP-SFHVURJKSA-N 0 1 457.426 3.739 1 30 JHEFMN O=C1NC(=O)[C@](CC#Cc2ccc(OC(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000026026935 563022139 /nfs/dbraw/zinc/02/21/39/563022139.db2.gz MUORLNFYBKQTKQ-SFHVURJKSA-N 0 1 473.425 3.619 1 30 JHEFMN CC(C)Oc1c(Br)c(Br)n(-c2ccccc2)c1C(=O)Nc1nn[nH]n1 ZINC000026269149 563025019 /nfs/dbraw/zinc/02/50/19/563025019.db2.gz ILUORNVDZGGJAK-UHFFFAOYSA-N 0 1 470.125 3.939 1 30 JHEFMN O=c1c2ccccc2nc2n1-c1ccc(Br)cc1/C2=N\OCCN1CCCCC1 ZINC000026382489 563026784 /nfs/dbraw/zinc/02/67/84/563026784.db2.gz BYBQWWFFDKLCGT-LKUDQCMESA-N 0 1 453.340 3.717 1 30 JHEFMN COc1cc(Nc2c(C#N)cnc3cc4[nH]c(CN5CCOCC5)nc4cc32)cc(OC)c1OC ZINC000013818541 562997032 /nfs/dbraw/zinc/99/70/32/562997032.db2.gz XSYYWJFYCMWCAC-UHFFFAOYSA-N 0 1 474.521 3.584 1 30 JHEFMN N#Cc1cnc2c(C[C@H](O)CO)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977375 563010553 /nfs/dbraw/zinc/01/05/53/563010553.db2.gz DOXNJPSGPQLUJS-SFHVURJKSA-N 0 1 466.904 3.873 1 30 JHEFMN COC(=O)[C@H](CCSC)NC(=O)c1cccc(CN(Cc2cnc[nH]2)Cc2ccc(C#N)cc2)c1 ZINC000026150799 563022418 /nfs/dbraw/zinc/02/24/18/563022418.db2.gz SDZUWBOWYZBNSD-DEOSSOPVSA-N 0 1 491.617 3.508 1 30 JHEFMN Cn1c(CNCc2cncn2Cc2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O ZINC000028389564 563063519 /nfs/dbraw/zinc/06/35/19/563063519.db2.gz VJUPKXCPCRCWRV-UHFFFAOYSA-N 0 1 468.948 3.984 1 30 JHEFMN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2cccc([N+](=O)[O-])c2)CC3)c1 ZINC000028649939 563073793 /nfs/dbraw/zinc/07/37/93/563073793.db2.gz FZRXHDHNEYTLBN-OCBXDECUSA-N 0 1 489.576 3.877 1 30 JHEFMN C=CCn1cnc2c1cc(S(=O)(=O)c1cc(C(=N)N)sc1SC)cc2Br ZINC000036330290 563125877 /nfs/dbraw/zinc/12/58/77/563125877.db2.gz GZEJGISDZZWNCG-UHFFFAOYSA-N 0 1 471.427 3.885 1 30 JHEFMN O=C1NC(=O)[C@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc3ccccc3n2)S1 ZINC000038380609 563134061 /nfs/dbraw/zinc/13/40/61/563134061.db2.gz TUFCYHGFXGQXSK-NRFANRHFSA-N 0 1 456.932 3.783 1 30 JHEFMN COc1ccc([C@H]2CC(=NN3C(=O)CNC3=S)C(C)(C)[C@@H](c3ccc(OC)cc3)N2)cc1 ZINC000045347379 563191323 /nfs/dbraw/zinc/19/13/23/563191323.db2.gz VBGRMBZJHHCKFW-NHOZHYPDSA-N 0 1 452.580 3.578 1 30 JHEFMN C#CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1 ZINC000034874641 563117201 /nfs/dbraw/zinc/11/72/01/563117201.db2.gz JTIYZOLSIUAEJU-UHFFFAOYSA-N 0 1 461.591 3.577 1 30 JHEFMN COC(=O)c1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O ZINC000013672858 562982760 /nfs/dbraw/zinc/98/27/60/562982760.db2.gz SGLSMYPQDFTZLD-UHFFFAOYSA-N 0 1 463.625 3.718 1 30 JHEFMN CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)CC1 ZINC000014957145 563007918 /nfs/dbraw/zinc/00/79/18/563007918.db2.gz AVHVXKAONMHRSS-UHFFFAOYSA-N 0 1 498.484 3.621 1 30 JHEFMN Nc1cc(CCCOc2cc(CC[C@@H](O)[C@H]3CC#C[C@@H](CCO)CCCC[C@@H]3O)ccc2O)ccn1 ZINC000085632060 560067634 /nfs/dbraw/zinc/06/76/34/560067634.db2.gz QYCNEBBBGSKHEG-CPPMQADQSA-N 0 1 496.648 3.618 1 30 biogenic,in-vitro JHEFMN CCOc1cc(C=NN=c2[nH]c3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C ZINC000009661726 562956786 /nfs/dbraw/zinc/95/67/86/562956786.db2.gz RDGWWLITNOMHAB-SSDVNMTOSA-N 0 1 460.332 3.637 3 30 JHEFMN N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2[O-])cc1-c1ccc(C(=O)NCC[NH3+])cc1 ZINC000049803039 563204074 /nfs/dbraw/zinc/20/40/74/563204074.db2.gz LIDSCVBVFZUFSI-UHFFFAOYSA-N 0 1 483.553 3.995 1 30 JHEFMN O=C1NC(=O)[C@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc(Br)cc2)S1 ZINC000040464992 563144137 /nfs/dbraw/zinc/14/41/37/563144137.db2.gz QXNSGTUZSGECLM-SFHVURJKSA-N 0 1 484.780 3.997 1 30 JHEFMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102482157 130135545 /nfs/dbraw/zinc/13/55/45/130135545.db2.gz PYBVDEXVMMROFT-BTWJPXAMSA-N 0 1 461.493 3.858 3 30 JHEFMN Cc1ccc(-c2n[nH]cc2C=Nn2c(=S)n(CN3CCN(C)CC3)nc2-c2ccccc2)cc1 ZINC000043015808 563164564 /nfs/dbraw/zinc/16/45/64/563164564.db2.gz SLJKICBODNZQHL-WPWMEQJKSA-N 0 1 472.622 3.867 1 30 JHEFMN N#Cc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c32)c1 ZINC000049066691 563200713 /nfs/dbraw/zinc/20/07/13/563200713.db2.gz KGVFUTVFZWTLLX-UHFFFAOYSA-N 0 1 489.587 3.835 1 30 JHEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C2CC2)C2=C1C(=O)CC(C)(C)C2 ZINC000040894626 563153725 /nfs/dbraw/zinc/15/37/25/563153725.db2.gz NPGRQAWXQPOZLD-QHCPKHFHSA-N 0 1 459.468 3.922 1 30 JHEFMN CCCCCCC[C@H](O)[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC ZINC000043693141 563170990 /nfs/dbraw/zinc/17/09/90/563170990.db2.gz MAZXSFFMBBMGJP-PMACEKPBSA-O 0 1 453.581 3.613 1 30 JHEFMN COC(=O)c1nc([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)[nH]c1-c1ccccc1 ZINC000029341870 563101108 /nfs/dbraw/zinc/10/11/08/563101108.db2.gz NDOOKPHRXLOQEK-MSOLQXFVSA-N 0 1 458.559 3.625 1 30 JHEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C2CC2)C2=C1C(=O)CC(C)(C)C2 ZINC000040894629 563153711 /nfs/dbraw/zinc/15/37/11/563153711.db2.gz NPGRQAWXQPOZLD-HSZRJFAPSA-N 0 1 459.468 3.922 1 30 JHEFMN CCCCCCC[C@@H](O)[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC ZINC000044323089 563172104 /nfs/dbraw/zinc/17/21/04/563172104.db2.gz MAZXSFFMBBMGJP-VQTJNVASSA-O 0 1 453.581 3.613 1 30 JHEFMN [N-]=[N+]=Nc1ccc(C(=O)OC[C@@H]2CNc3nc(N)[nH]c(=O)c3N2C(=O)c2ccc(N=[N+]=[N-])cc2)cc1 ZINC000013474437 562966737 /nfs/dbraw/zinc/96/67/37/562966737.db2.gz XYTYIEUHGXUSDM-HNNXBMFYSA-N 0 1 487.440 3.534 1 30 JHEFMN N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2[O-])cc1-c1ccccc1C(=O)NCC[NH3+] ZINC000049807684 563204220 /nfs/dbraw/zinc/20/42/20/563204220.db2.gz NMRBPCGLKYXXHS-UHFFFAOYSA-N 0 1 483.553 3.995 1 30 JHEFMN O=C1NC(=O)[C@@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1 ZINC000026027796 563022137 /nfs/dbraw/zinc/02/21/37/563022137.db2.gz RKOPZYQJSWBFEL-GOSISDBHSA-N 0 1 484.780 3.997 1 30 JHEFMN NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1 ZINC000026376569 563026230 /nfs/dbraw/zinc/02/62/30/563026230.db2.gz ZBUWQTCXTJMDCD-UODIDJSMSA-N 0 1 497.039 3.758 1 30 JHEFMN CN(C)CC#Cc1c(N)nccc1Oc1ccc(NC(=O)NC(=O)Cc2ccc(F)cc2)cc1F ZINC000040979949 563162420 /nfs/dbraw/zinc/16/24/20/563162420.db2.gz CHVUDHLIDGFAMH-UHFFFAOYSA-N 0 1 479.487 3.538 1 30 JHEFMN CCN(CCC#N)C(=S)N(C[C@H]1CCOC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)nc1 ZINC000036184793 563123805 /nfs/dbraw/zinc/12/38/05/563123805.db2.gz RVWURLOHGAYONF-CYBMUJFWSA-N 0 1 484.466 3.757 1 30 JHEFMN Cn1c2ccc(Cl)cc2c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C#N)c1=O ZINC000036351519 563126869 /nfs/dbraw/zinc/12/68/69/563126869.db2.gz DKMBEYUSXSCEOR-UHFFFAOYSA-N 0 1 450.926 3.869 1 30 JHEFMN CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(C#N)cc1)CCc1cc(O)c(O)c(O)c1-2 ZINC000001628473 562921757 /nfs/dbraw/zinc/92/17/57/562921757.db2.gz PCAROGRDFPJYNB-SFHVURJKSA-N 0 1 460.511 3.841 1 30 JHEFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)[C@H](C#N)c2ccc3c(c2)OCO3)c1Cl ZINC000013815669 562996322 /nfs/dbraw/zinc/99/63/22/562996322.db2.gz FZGJAAGAWQAEIB-LLVKDONJSA-N 0 1 465.896 3.718 1 30 JHEFMN O=C1NC(=O)[C@@](CC#Cc2ccc(OC(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000026026928 563022126 /nfs/dbraw/zinc/02/21/26/563022126.db2.gz MUORLNFYBKQTKQ-GOSISDBHSA-N 0 1 473.425 3.619 1 30 JHEFMN CSc1ccc(Cc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000028712457 563076985 /nfs/dbraw/zinc/07/69/85/563076985.db2.gz ATGMLPDCGOPEQV-MFKUBSTISA-N 0 1 496.662 3.543 1 30 JHEFMN COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C#N)cccc32)CC1 ZINC000013764589 562990564 /nfs/dbraw/zinc/99/05/64/562990564.db2.gz GLGMQHCDVUTDEG-UHFFFAOYSA-N 0 1 490.583 3.580 1 30 JHEFMN N[C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1 ZINC000013863785 563003576 /nfs/dbraw/zinc/00/35/76/563003576.db2.gz ZWJWHZWSGHWFAU-FQEVSTJZSA-N 0 1 467.978 3.948 1 30 JHEFMN N#Cc1cnc2c(C[C@@H](O)CO)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977378 563010560 /nfs/dbraw/zinc/01/05/60/563010560.db2.gz DOXNJPSGPQLUJS-GOSISDBHSA-N 0 1 466.904 3.873 1 30 JHEFMN Cc1cccc(S(=O)(=O)[N-]c2ccc(-c3ccc(-c4ccccc4)n3CC(=O)NC(N)=[NH2+])cc2)c1 ZINC000029040204 563091409 /nfs/dbraw/zinc/09/14/09/563091409.db2.gz XWZMJPBJIYSDOH-UHFFFAOYSA-N 0 1 487.585 3.731 1 30 JHEFMN C[C@@H](CNC(=O)c1ccccc1O)/N=C/c1cc(Br)cc(Br)c1O ZINC000049112233 563202428 /nfs/dbraw/zinc/20/24/28/563202428.db2.gz AHXIYODCAXTIKX-YPZZKDGISA-N 0 1 456.134 3.860 1 30 JHEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000013589500 562978056 /nfs/dbraw/zinc/97/80/56/562978056.db2.gz WBCNUAHNRQZIKX-HHHXNRCGSA-N 0 1 492.539 3.959 1 30 JHEFMN COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CCN5CCOCC5)CC4)cc2)CC3)cc1 ZINC000040866026 563151133 /nfs/dbraw/zinc/15/11/33/563151133.db2.gz HCFIBXVPLYRDBV-UHFFFAOYSA-N 0 1 497.599 3.709 1 30 JHEFMN O=C(C1=C(O)C(=O)N(CN2C[C@@H]3Cc4cccc(=O)n4[C@@H](C3)C2)[C@H]1c1ccccc1)c1ccccc1 ZINC000036056958 526268300 /nfs/dbraw/zinc/26/83/00/526268300.db2.gz HTBFKIAVDUMSIK-BLFHIAQRSA-N 0 1 481.552 3.503 2 30 JHEFMN [N-]=[N+]=Nc1ccc(C(=O)OC[C@H]2CNc3nc(N)[nH]c(=O)c3N2C(=O)c2ccc(N=[N+]=[N-])cc2)cc1 ZINC000013474438 562966731 /nfs/dbraw/zinc/96/67/31/562966731.db2.gz XYTYIEUHGXUSDM-OAHLLOKOSA-N 0 1 487.440 3.534 1 30 JHEFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)[C@@H](C#N)c2ccc3c(c2)OCO3)c1Cl ZINC000013815664 562996386 /nfs/dbraw/zinc/99/63/86/562996386.db2.gz FZGJAAGAWQAEIB-NSHDSACASA-N 0 1 465.896 3.718 1 30 JHEFMN N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(NS(=O)(=O)Cc2ccccc2)cc1 ZINC000029040198 563091430 /nfs/dbraw/zinc/09/14/30/563091430.db2.gz IWODXADKJCVOPN-UHFFFAOYSA-N 0 1 487.585 3.564 1 30 JHEFMN C=CCN(Cc1ccc(C(=O)OCC(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043123154 563167719 /nfs/dbraw/zinc/16/77/19/563167719.db2.gz JJPMIPPQBYSYJR-SANMLTNESA-N 0 1 484.547 3.945 1 30 JHEFMN NC(=O)N(O)CCC#C[C@H]1CC[C@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1 ZINC000026376731 563026252 /nfs/dbraw/zinc/02/62/52/563026252.db2.gz ZBUWQTCXTJMDCD-JIMJEQGWSA-N 0 1 497.039 3.758 1 30 JHEFMN COCCCn1c2ccccc2nc1CN1c2ccccc2/C(=N\OCCN2CCCCC2)C1=O ZINC000042989673 563163844 /nfs/dbraw/zinc/16/38/44/563163844.db2.gz PWRNIHDYMGIUCL-PBBVDAKRSA-N 0 1 475.593 3.826 1 30 JHEFMN O=C(C1=C(O)C(=O)N(CN2C[C@@H]3Cc4cccc(=O)n4[C@@H](C3)C2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000036056957 526268889 /nfs/dbraw/zinc/26/88/89/526268889.db2.gz HTBFKIAVDUMSIK-FRPAHBMMSA-N 0 1 481.552 3.503 2 30 JHEFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3c(cc2C#N)OCO3)c1Cl ZINC000013815829 562996441 /nfs/dbraw/zinc/99/64/41/562996441.db2.gz OZRQEMUTNMRJTM-UHFFFAOYSA-N 0 1 465.896 3.525 1 30 JHEFMN CCN1CCN(CC#CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1 ZINC000022941869 563019823 /nfs/dbraw/zinc/01/98/23/563019823.db2.gz JEZCURNCWCILAV-UHFFFAOYSA-N 0 1 493.409 3.715 1 30 JHEFMN CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)/C(=C3/Nc5ccccc5/C3=N\O)C(=O)N4)cc2)CC1 ZINC000049802568 563204046 /nfs/dbraw/zinc/20/40/46/563204046.db2.gz ODNDUHYCOXIQPE-PJIYWKCTSA-N 0 1 494.555 3.658 1 30 JHEFMN COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1OC ZINC000001893333 562924010 /nfs/dbraw/zinc/92/40/10/562924010.db2.gz DDLQURLFWCNWJP-UHFFFAOYSA-N 0 1 482.927 3.640 1 30 JHEFMN CCc1ncccc1[C@H](C#N)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 ZINC000013833158 563000248 /nfs/dbraw/zinc/00/02/48/563000248.db2.gz LZCABFWJTATQSD-SANMLTNESA-N 0 1 453.590 3.732 1 30 JHEFMN COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(OC)c1 ZINC000029411208 563103246 /nfs/dbraw/zinc/10/32/46/563103246.db2.gz GRYXLLNIHXLZBP-UHFFFAOYSA-N 0 1 482.927 3.640 1 30 JHEFMN COc1ccc([C@H]2N[C@H](c3ccc(OC)cc3)CC(=NN3C(=O)CNC3=S)C2(C)C)cc1 ZINC000045347373 563191345 /nfs/dbraw/zinc/19/13/45/563191345.db2.gz VBGRMBZJHHCKFW-QWEXXHPQSA-N 0 1 452.580 3.578 1 30 JHEFMN O=C1NC(=O)[C@](CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1 ZINC000026027804 563022141 /nfs/dbraw/zinc/02/21/41/563022141.db2.gz RKOPZYQJSWBFEL-SFHVURJKSA-N 0 1 484.780 3.997 1 30 JHEFMN N#Cc1cnc2c(OC[C@@H](O)CO)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977384 563010524 /nfs/dbraw/zinc/01/05/24/563010524.db2.gz HUANMHJBGDCOPW-KRWDZBQOSA-N 0 1 482.903 3.710 1 30 JHEFMN COc1ccc([C@H]2CC(=NN3C(=O)CNC3=S)C(C)(C)[C@H](c3ccc(OC)cc3)N2)cc1 ZINC000045347376 563191337 /nfs/dbraw/zinc/19/13/37/563191337.db2.gz VBGRMBZJHHCKFW-SMZQYEGJSA-N 0 1 452.580 3.578 1 30 JHEFMN N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2[O-])cc1-c1cccc(C(=O)NCC[NH3+])c1 ZINC000049807756 563204269 /nfs/dbraw/zinc/20/42/69/563204269.db2.gz ZGGSOMZJNQLMJF-UHFFFAOYSA-N 0 1 483.553 3.995 1 30 JHEFMN COc1ccc(/C=N/n2c(Cc3ccc(SC)cc3)nn(CN3CCN(C)CC3)c2=S)cc1 ZINC000028712452 563076950 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