smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]CC(=O)N(C)CCc1ccccn1 ZINC000066936719 530207842 /nfs/dbraw/zinc/20/78/42/530207842.db2.gz BHWUFXOMSRXMFH-UHFFFAOYSA-N -1 1 385.877 0.756 10 0 GCAEMM COC(=O)Cn1cc(S(=O)(=O)[N-][C@@H](c2cnn(C)c2)C(F)(F)F)cn1 ZINC000446955902 530555906 /nfs/dbraw/zinc/55/59/06/530555906.db2.gz CFCZOELRXUVBPX-NSHDSACASA-N -1 1 381.336 0.372 10 0 GCAEMM CS(=O)(=O)c1n[n-]c(NC(=O)[C@H]2Cc3cc(Br)ccc3O2)n1 ZINC000473401886 530711766 /nfs/dbraw/zinc/71/17/66/530711766.db2.gz QGCYVLWDBVTPAY-SECBINFHSA-N -1 1 387.215 0.913 10 0 GCAEMM CS(=O)(=O)c1nnc(NC(=O)[C@H]2Cc3cc(Br)ccc3O2)[n-]1 ZINC000473401886 530711770 /nfs/dbraw/zinc/71/17/70/530711770.db2.gz QGCYVLWDBVTPAY-SECBINFHSA-N -1 1 387.215 0.913 10 0 GCAEMM CC(=O)N1CCN(S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2F)[C@@H](C)C1 ZINC000477182328 530740494 /nfs/dbraw/zinc/74/04/94/530740494.db2.gz ZBGBIGBRLFIXME-JTQLQIEISA-N -1 1 393.462 0.439 10 0 GCAEMM NC(=O)[C@]1(O)CCN(C(=O)c2ccc(I)c([O-])c2)C1 ZINC000381718143 530758118 /nfs/dbraw/zinc/75/81/18/530758118.db2.gz KSFUPJKTVBLWFI-LBPRGKRZSA-N -1 1 376.150 0.059 10 0 GCAEMM CCOC(=O)c1ccc(S(=O)(=O)[N-]CCCN2CCCS2(=O)=O)o1 ZINC000610488199 530877957 /nfs/dbraw/zinc/87/79/57/530877957.db2.gz FGFKXTCCDJWKTD-UHFFFAOYSA-N -1 1 380.444 0.160 10 0 GCAEMM CS(=O)(=O)c1n[n-]c(NC(=O)CCC(=O)N2CCc3sccc3C2)n1 ZINC000512645487 530944763 /nfs/dbraw/zinc/94/47/63/530944763.db2.gz HYZYOWYOYPAVBU-UHFFFAOYSA-N -1 1 383.455 0.573 10 0 GCAEMM CS(=O)(=O)c1nnc(NC(=O)CCC(=O)N2CCc3sccc3C2)[n-]1 ZINC000512645487 530944767 /nfs/dbraw/zinc/94/47/67/530944767.db2.gz HYZYOWYOYPAVBU-UHFFFAOYSA-N -1 1 383.455 0.573 10 0 GCAEMM CS(=O)(=O)c1n[n-]c(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)n1 ZINC000439154117 531159294 /nfs/dbraw/zinc/15/92/94/531159294.db2.gz RANFGKQBTBUTNU-UHFFFAOYSA-N -1 1 384.805 0.644 10 0 GCAEMM CS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)[n-]1 ZINC000439154117 531159296 /nfs/dbraw/zinc/15/92/96/531159296.db2.gz RANFGKQBTBUTNU-UHFFFAOYSA-N -1 1 384.805 0.644 10 0 GCAEMM CS(=O)(=O)c1n[n-]c(NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)n1 ZINC000733360777 639972003 /nfs/dbraw/zinc/97/20/03/639972003.db2.gz SFTCFUGMABQVPS-LURJTMIESA-N -1 1 385.324 0.310 10 0 GCAEMM CS(=O)(=O)c1nnc(NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)[n-]1 ZINC000733360777 639972007 /nfs/dbraw/zinc/97/20/07/639972007.db2.gz SFTCFUGMABQVPS-LURJTMIESA-N -1 1 385.324 0.310 10 0 GCAEMM Cn1[n-]c(COC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccs2)nc1=O ZINC000765445816 640669684 /nfs/dbraw/zinc/66/96/84/640669684.db2.gz OHNPGSNRUHLUML-SNVBAGLBSA-N -1 1 386.455 0.457 10 0 GCAEMM Cc1ccc(CN2C[C@@H](C(=O)Nc3nc(S(C)(=O)=O)n[n-]3)CC2=O)cc1 ZINC000512587780 1192912734 /nfs/dbraw/zinc/91/27/34/1192912734.db2.gz QREIPNSGLJGBHO-LBPRGKRZSA-N -1 1 377.426 0.504 10 0 GCAEMM Cc1ccc(CN2C[C@@H](C(=O)Nc3nnc(S(C)(=O)=O)[n-]3)CC2=O)cc1 ZINC000512587780 1192912737 /nfs/dbraw/zinc/91/27/37/1192912737.db2.gz QREIPNSGLJGBHO-LBPRGKRZSA-N -1 1 377.426 0.504 10 0 GCAEMM CNC(=O)c1cncc(C=CC(=O)NCc2c(C)nc3cc(=O)[n-]n3c2C)c1 ZINC000254966625 1184338562 /nfs/dbraw/zinc/33/85/62/1184338562.db2.gz PJXAHQDVZYWZIW-PLNGDYQASA-N -1 1 380.408 0.724 10 0 GCAEMM O=C(CNC(=O)c1ccccc1OC(F)F)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000547779875 1184551940 /nfs/dbraw/zinc/55/19/40/1184551940.db2.gz SVLKNQTUHKWRQA-JTQLQIEISA-N -1 1 380.355 0.937 10 0 GCAEMM C[C@H](CN(C)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1nn[n-]n1 ZINC000547809704 1184629303 /nfs/dbraw/zinc/62/93/03/1184629303.db2.gz XUOIUJRUKSLWCD-CYBMUJFWSA-N -1 1 392.485 0.863 10 0 GCAEMM Cn1cccc1[C@@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1 ZINC000472067512 1186328762 /nfs/dbraw/zinc/32/87/62/1186328762.db2.gz HOZYYHQOKWWYKQ-ZDUSSCGKSA-N -1 1 394.453 0.749 10 0 GCAEMM CCOC(=O)c1ccc(S(=O)(=O)[N-][C@@H]2CCN(C3CCOCC3)C2=O)o1 ZINC000377975761 1189398151 /nfs/dbraw/zinc/39/81/51/1189398151.db2.gz GPYYGIOQCQWQIB-GFCCVEGCSA-N -1 1 386.426 0.515 10 0 GCAEMM CSc1nc(C)c(CCC(=O)N2CCN(Cc3nnc(C)[nH]3)CC2)c(=O)[n-]1 ZINC000522854025 1196353475 /nfs/dbraw/zinc/35/34/75/1196353475.db2.gz QHOHCBALTIKHAS-UHFFFAOYSA-N -1 1 391.501 0.916 10 0 GCAEMM Cn1c(=O)ccc2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc21 ZINC000447270414 1196704464 /nfs/dbraw/zinc/70/44/64/1196704464.db2.gz JWOGHVHLMMTQEO-UHFFFAOYSA-N -1 1 398.400 0.869 10 0 GCAEMM COc1ccc(F)c([N-]S(=O)(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C)c1 ZINC000531781594 1197097264 /nfs/dbraw/zinc/09/72/64/1197097264.db2.gz OUIYCGFNNLUUKE-UHFFFAOYSA-N -1 1 380.357 0.983 10 0 GCAEMM Cn1cc(S(=O)(=O)[N-][C@H](c2ccco2)c2ccccc2)c(=O)n(C)c1=O ZINC000052782435 1197386010 /nfs/dbraw/zinc/38/60/10/1197386010.db2.gz SBFPUNVXBGMZKQ-HNNXBMFYSA-N -1 1 375.406 0.745 10 0 GCAEMM COc1cc(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)cc(Cl)c1OCC(N)=O ZINC000533572721 1197459093 /nfs/dbraw/zinc/45/90/93/1197459093.db2.gz ZXPFXOYBIUZFMJ-VIFPVBQESA-N -1 1 394.819 0.746 10 0 GCAEMM Cc1nc(CN2CCN(C(=O)[C@@H]([N-]C(=O)C(F)(F)F)C(C)C)CC2)n[nH]1 ZINC000765984903 1199755171 /nfs/dbraw/zinc/75/51/71/1199755171.db2.gz BSAOZFBCOMXGCH-LBPRGKRZSA-N -1 1 376.383 0.460 10 0 GCAEMM CC1(C)CNC(=O)CN1S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000407956905 530339028 /nfs/dbraw/zinc/33/90/28/530339028.db2.gz NEVFFJFGZJOIHD-UHFFFAOYSA-N -1 1 379.435 0.096 10 0 GCAEMM Cc1cc(N2CC[C@H]([N-]S(=O)(=O)c3c(C)nn(C)c3Cl)C2=O)n(C)n1 ZINC000173801498 530352890 /nfs/dbraw/zinc/35/28/90/530352890.db2.gz VDDIAZBYFYHAFQ-JTQLQIEISA-N -1 1 386.865 0.508 10 0 GCAEMM Cc1cc(N2CCC[C@@H]([N-]S(=O)(=O)c3ncn(C)c3Cl)C2=O)n(C)n1 ZINC000174043168 530353446 /nfs/dbraw/zinc/35/34/46/530353446.db2.gz XTNOZDPVCVWHPE-SNVBAGLBSA-N -1 1 386.865 0.589 10 0 GCAEMM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCO[C@]3(CCOC3)C2)c(F)c1 ZINC000408270495 530494642 /nfs/dbraw/zinc/49/46/42/530494642.db2.gz QLRCAKPDESXMCN-CQSZACIVSA-N -1 1 394.446 0.377 10 0 GCAEMM CCOC(=O)c1csc(CCNC(=O)c2ccc(S(=O)(=O)[N-]C)o2)n1 ZINC000469943633 530692498 /nfs/dbraw/zinc/69/24/98/530692498.db2.gz JUXUGFYHFKFRMZ-UHFFFAOYSA-N -1 1 387.439 0.793 10 0 GCAEMM O=C(CCNC(=O)c1ccc(Br)cc1)NC1(c2nn[n-]n2)CC1 ZINC000470983714 530698473 /nfs/dbraw/zinc/69/84/73/530698473.db2.gz GKWRXTQJROHVPJ-UHFFFAOYSA-N -1 1 379.218 0.888 10 0 GCAEMM O=C(NC1(c2nn[n-]n2)CC1)[C@@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000477032554 530738941 /nfs/dbraw/zinc/73/89/41/530738941.db2.gz IHURSKLZPPFEBG-JTQLQIEISA-N -1 1 382.471 0.610 10 0 GCAEMM Cn1cnc(S(=O)(=O)[N-]C[C@H]2C[C@@H](O)CN2Cc2ccccc2)c1Cl ZINC000121316956 530775878 /nfs/dbraw/zinc/77/58/78/530775878.db2.gz MYRQBRLRFQUTLT-ZIAGYGMSSA-N -1 1 384.889 0.987 10 0 GCAEMM COC[C@](C)([N-]S(=O)(=O)c1ccc(S(C)(=O)=O)nc1)C(F)(F)F ZINC000481846645 530781191 /nfs/dbraw/zinc/78/11/91/530781191.db2.gz YBYRFBBXRKNUFW-JTQLQIEISA-N -1 1 376.378 0.731 10 0 GCAEMM CCOC(=O)[C@H](C)NC(=O)[C@H](C)[N-]S(=O)(=O)c1ccc(F)c(F)c1F ZINC000487355174 530812239 /nfs/dbraw/zinc/81/22/39/530812239.db2.gz PCJKDUVTQCWAAT-YUMQZZPRSA-N -1 1 382.360 0.839 10 0 GCAEMM CN(C)CCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccnn2C)cc1 ZINC000539551154 531042757 /nfs/dbraw/zinc/04/27/57/531042757.db2.gz CLRLNUFOIYRZGK-UHFFFAOYSA-N -1 1 387.487 0.061 10 0 GCAEMM Cn1[n-]c(COC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)nc1=O ZINC000765445799 640669672 /nfs/dbraw/zinc/66/96/72/640669672.db2.gz OHNPGSNRUHLUML-JTQLQIEISA-N -1 1 386.455 0.457 10 0 GCAEMM CCO[C@H]1C[C@@]([N-]S(=O)(=O)N(C)C2CCOCC2)(C(=O)OC)C1(C)C ZINC000780935366 641222855 /nfs/dbraw/zinc/22/28/55/641222855.db2.gz JQOUBQMLWVNUCR-XJKSGUPXSA-N -1 1 378.491 0.678 10 0 GCAEMM COC(=O)c1cc(S(=O)(=O)[N-]Cc2cn(C)nn2)c(Br)o1 ZINC000782982076 641260066 /nfs/dbraw/zinc/26/00/66/641260066.db2.gz ACECKCDNULUBQF-UHFFFAOYSA-N -1 1 379.192 0.436 10 0 GCAEMM Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)NCCCN1CCCS1(=O)=O ZINC000585733400 1192399996 /nfs/dbraw/zinc/39/99/96/1192399996.db2.gz KXWCYWAIHYHQEY-UHFFFAOYSA-N -1 1 395.485 0.526 10 0 GCAEMM CC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(N)=O)cc2)c1 ZINC000050208166 1192465171 /nfs/dbraw/zinc/46/51/71/1192465171.db2.gz RIHKJSKADMYJEH-UHFFFAOYSA-N -1 1 375.406 0.905 10 0 GCAEMM CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1(c2nn[n-]n2)CC1 ZINC000473391056 1192884282 /nfs/dbraw/zinc/88/42/82/1192884282.db2.gz WDLPETXWMIFVGK-GFCCVEGCSA-N -1 1 396.498 0.405 10 0 GCAEMM CS(=O)(=O)c1n[n-]c(NC(=O)COc2cccc(N3CCCC3=O)c2)n1 ZINC000512592769 1192914192 /nfs/dbraw/zinc/91/41/92/1192914192.db2.gz OSIXIIKFUQREMR-UHFFFAOYSA-N -1 1 379.398 0.353 10 0 GCAEMM CS(=O)(=O)c1nnc(NC(=O)COc2cccc(N3CCCC3=O)c2)[n-]1 ZINC000512592769 1192914195 /nfs/dbraw/zinc/91/41/95/1192914195.db2.gz OSIXIIKFUQREMR-UHFFFAOYSA-N -1 1 379.398 0.353 10 0 GCAEMM CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Nc1nc(S(C)(=O)=O)n[n-]1 ZINC000512635757 1193723903 /nfs/dbraw/zinc/72/39/03/1193723903.db2.gz SXIVYFBHHMIVOH-ZDUSSCGKSA-N -1 1 377.426 0.683 10 0 GCAEMM CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Nc1nnc(S(C)(=O)=O)[n-]1 ZINC000512635757 1193723908 /nfs/dbraw/zinc/72/39/08/1193723908.db2.gz SXIVYFBHHMIVOH-ZDUSSCGKSA-N -1 1 377.426 0.683 10 0 GCAEMM CCO[C@@H]1C[C@]([N-]S(=O)(=O)CCCN2CCOCC2)(C(=O)OC)C1(C)C ZINC000444274377 1196370444 /nfs/dbraw/zinc/37/04/44/1196370444.db2.gz AVWMDUAEYSGDHC-PBHICJAKSA-N -1 1 392.518 0.375 10 0 GCAEMM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCc2nnc3ccccn32)c(F)c1 ZINC000447200620 1196700237 /nfs/dbraw/zinc/70/02/37/1196700237.db2.gz PXXRCMHWWMPWGD-UHFFFAOYSA-N -1 1 399.429 0.718 10 0 GCAEMM CN(CC1CC1)C(=O)CS(=O)(=O)c1n[n-]c(-c2ccc3c(c2)OCCO3)n1 ZINC000447492233 1196725699 /nfs/dbraw/zinc/72/56/99/1196725699.db2.gz YPFAEJFCIXZRRV-UHFFFAOYSA-N -1 1 392.437 0.885 10 0 GCAEMM CNS(=O)(=O)c1cc(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)ccc1OC ZINC000532793268 1197412231 /nfs/dbraw/zinc/41/22/31/1197412231.db2.gz GUFSHOVZAFGFTB-NSHDSACASA-N -1 1 380.430 0.136 10 0 GCAEMM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@H]1CCN(C2CCOCC2)C1=O ZINC000673829153 1199956393 /nfs/dbraw/zinc/95/63/93/1199956393.db2.gz SVLQVNFMQHMRSZ-HNNXBMFYSA-N -1 1 387.440 0.490 10 0 GCAEMM CCc1nc(C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)nn1-c1ccccc1F ZINC000439155762 1201038824 /nfs/dbraw/zinc/03/88/24/1201038824.db2.gz USBAXIPYTKROMS-UHFFFAOYSA-N -1 1 379.377 0.743 10 0 GCAEMM CCc1nc(C(=O)Nc2n[n-]c(S(C)(=O)=O)n2)nn1-c1ccccc1F ZINC000439155762 1201038832 /nfs/dbraw/zinc/03/88/32/1201038832.db2.gz USBAXIPYTKROMS-UHFFFAOYSA-N -1 1 379.377 0.743 10 0 GCAEMM O=C(N[C@H](c1nnn[n-]1)c1ccc(Cl)c(F)c1)C1CN([C@H]2CCOC2)C1 ZINC000827771413 1201707715 /nfs/dbraw/zinc/70/77/15/1201707715.db2.gz WVULUIVZNFWGHA-FZMZJTMJSA-N -1 1 380.811 0.919 10 0 GCAEMM O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCc1nn[n-]n1 ZINC000600506358 530233364 /nfs/dbraw/zinc/23/33/64/530233364.db2.gz VYQBKDWSBRRKFS-UHFFFAOYSA-N -1 1 379.174 0.265 10 0 GCAEMM COC(=O)[C@H](CC(C)C)NC(=O)C[N-]S(=O)(=O)c1c(C)nn(C)c1Cl ZINC000107106037 530252535 /nfs/dbraw/zinc/25/25/35/530252535.db2.gz GVNKUVBEWJZLPD-JTQLQIEISA-N -1 1 394.881 0.364 10 0 GCAEMM CCS(=O)(=O)c1ccc(CCC(=O)Nc2nc(S(C)(=O)=O)n[n-]2)cc1 ZINC000534570476 530495162 /nfs/dbraw/zinc/49/51/62/530495162.db2.gz 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