smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(Cn2cnc3c2nc[nH]c3=O)cc1 ZINC000013514885 342867266 /nfs/dbraw/zinc/86/72/66/342867266.db2.gz CDUYPHFBSOIXIZ-UHFFFAOYSA-N 0 0 241.254 0.750 40 10 BCCBRN CO[C@@H]1C=C[C@](CCC(N)=O)(OC)O1 ZINC000217700834 398323601 /nfs/dbraw/zinc/32/36/01/398323601.db2.gz JXINIDFYKYNDIX-DTWKUNHWSA-N 0 0 201.222 0.154 40 10 BCCBRN CCN(CC)N=Nc1nc[nH]c1C(N)=O ZINC000017313140 342923490 /nfs/dbraw/zinc/92/34/90/342923490.db2.gz PAJVOAFPMNSQQL-OUKQBFOZSA-N 0 0 210.241 0.849 40 10 BCCBRN O=C([O-])C1C[NH+](Cc2ccccc2O)C1 ZINC000083416187 345918588 /nfs/dbraw/zinc/91/85/88/345918588.db2.gz IRYJAGBALGDBHZ-UHFFFAOYSA-N 0 0 207.229 0.909 40 10 BCCBRN O=C([O-])[C@H]1[NH2+]CCc2cc(O)c(O)cc21 ZINC000016383565 347171363 /nfs/dbraw/zinc/17/13/63/347171363.db2.gz QEUZCMGJVDEESV-VIFPVBQESA-N 0 0 209.201 0.369 40 10 BCCBRN CN(C)c1ccc([C@@H]2NCCC(=O)N2)cc1 ZINC000209614110 368404758 /nfs/dbraw/zinc/40/47/58/368404758.db2.gz DVMXVSXECILKLF-GFCCVEGCSA-N 0 0 219.288 0.861 40 10 BCCBRN CC(=O)NC1(N(C)C)C(=O)c2ccccc2C1=O ZINC000256054759 370638407 /nfs/dbraw/zinc/63/84/07/370638407.db2.gz XPRQOWXOMBCJIQ-UHFFFAOYSA-N 0 0 246.266 0.460 40 10 BCCBRN O=C(Nc1ccc(O)c(O)c1)N1CCNC1=O ZINC000000043534 182803455 /nfs/dbraw/zinc/80/34/55/182803455.db2.gz JKIFSDMNFYAYFX-UHFFFAOYSA-N 0 0 237.215 0.655 40 10 BCCBRN Oc1ccc(CN2CCOCC2)c(O)c1O ZINC000031659444 183269358 /nfs/dbraw/zinc/26/93/58/183269358.db2.gz RZRNXRJQRUGOLX-UHFFFAOYSA-N 0 0 225.244 0.636 40 10 BCCBRN CCC[C@@H](C)C=C1C(=O)NC(=S)NC1=O ZINC000005560761 169354578 /nfs/dbraw/zinc/35/45/78/169354578.db2.gz NABGTMGUXZHIMT-ZCFIWIBFSA-N 0 0 226.301 0.880 40 10 BCCBRN Nc1ccc(Cc2nc(N)cc(=O)[nH]2)cc1 ZINC000082535272 384237665 /nfs/dbraw/zinc/23/76/65/384237665.db2.gz QPXQGTZNVVTIGD-UHFFFAOYSA-N 0 0 216.244 0.525 40 10 BCCBRN COC(=O)CC[C@]1(OC)C=C[C@@H](OC)O1 ZINC000196388318 173567036 /nfs/dbraw/zinc/56/70/36/173567036.db2.gz VJVSWRCPZLEYMR-VHSXEESVSA-N 0 0 216.233 0.841 40 10 BCCBRN COc1ccc([C@@H](C)NN)c(O)c1OC ZINC000199535688 525158297 /nfs/dbraw/zinc/15/82/97/525158297.db2.gz JQQGTWKDWLJSGO-ZCFIWIBFSA-N 0 0 212.249 0.934 40 10 BCCBRN COc1ccc([C@H]([NH3+])CC(=O)[O-])c(O)c1 ZINC000002586161 525363742 /nfs/dbraw/zinc/36/37/42/525363742.db2.gz FHZYTNJJWQHGAC-MRVPVSSYSA-N 0 0 211.217 0.875 40 10 BCCBRN COC(=O)[C@@H]1Cc2ccc(O)c(O)c2CN1 ZINC000039098580 343382677 /nfs/dbraw/zinc/38/26/77/343382677.db2.gz VFJREVQWUPYWAR-QMMMGPOBSA-N 0 0 223.228 0.285 40 10 BCCBRN [N-]=[N+]=NCCCNC(=O)C1CC(=O)CC(=O)C1 ZINC000040834007 187264411 /nfs/dbraw/zinc/26/44/11/187264411.db2.gz ZMZUOTZOCOMDDO-UHFFFAOYSA-N 0 0 238.247 0.741 40 10 in-vitro BCCBRN CCN1CC(=O)N[C@@H](c2ccccc2O)C1=O ZINC000409434500 343832635 /nfs/dbraw/zinc/83/26/35/343832635.db2.gz XMTXWMRDRDVZRE-NSHDSACASA-N 0 0 234.255 0.412 40 10 BCCBRN [NH3+][C@@H](CC(=O)[O-])c1cc(O)c(O)cc1O ZINC000044197021 344094327 /nfs/dbraw/zinc/09/43/27/344094327.db2.gz LIYNWOBGAMGOEB-YFKPBYRVSA-N 0 0 213.189 0.278 40 10 BCCBRN OCCn1ccc(NCc2ccc(O)cc2O)n1 ZINC000256050033 183103135 /nfs/dbraw/zinc/10/31/35/183103135.db2.gz CKGDOIMAHQHIAJ-UHFFFAOYSA-N 0 0 249.270 0.899 40 10 BCCBRN CCCOC1=C([C@H](C)O)C=NS(C)(=O)=C1 ZINC000218809496 169301248 /nfs/dbraw/zinc/30/12/48/169301248.db2.gz RIGNWEDZGLNEEU-VXJOIVPMSA-N 0 0 231.317 0.764 40 10 BCCBRN CCOCCNC(=O)Cc1ccc(N)cc1 ZINC000036228180 383886707 /nfs/dbraw/zinc/88/67/07/383886707.db2.gz FGNIUMGGJCPYLU-UHFFFAOYSA-N 0 0 222.288 0.964 40 10 BCCBRN COCc1cc(C=S(C)(C)=O)ncn1 ZINC000218795948 385551879 /nfs/dbraw/zinc/55/18/79/385551879.db2.gz UXRSPMNDYNULDU-UHFFFAOYSA-N 0 0 214.290 0.317 40 10 BCCBRN CCOC=C1C(=O)OC(C)(C)OC1=O ZINC000033834690 170337554 /nfs/dbraw/zinc/33/75/54/170337554.db2.gz VRWNGTZFEHJVFT-UHFFFAOYSA-N 0 0 200.190 0.743 40 10 BCCBRN COCC[NH2+]Cc1cc(C(=O)OC)ccc1[O-] ZINC000096530253 174335035 /nfs/dbraw/zinc/33/50/35/174335035.db2.gz UNGUPRBFDDDEBF-UHFFFAOYSA-N 0 0 239.271 0.915 40 10 BCCBRN COc1ccc(N(CCO)CCO)cc1 ZINC000001680285 175137593 /nfs/dbraw/zinc/13/75/93/175137593.db2.gz RFPQEJLNGOULDC-UHFFFAOYSA-N 0 0 211.261 0.486 40 10 BCCBRN COc1cccc([C@H]([NH3+])CC(=O)[O-])c1O ZINC000002586163 175294461 /nfs/dbraw/zinc/29/44/61/175294461.db2.gz PXLUHZRAMGUZRP-SSDOTTSWSA-N 0 0 211.217 0.875 40 10 BCCBRN COc1cc(O)c([C@@H](C)NN)c(OC)c1 ZINC000199535766 522781838 /nfs/dbraw/zinc/78/18/38/522781838.db2.gz WWHXWJWJTHYHDQ-ZCFIWIBFSA-N 0 0 212.249 0.934 40 10 BCCBRN COC(=O)[C@@H]1COCCN1c1ccc(N)cc1 ZINC000026896341 536502635 /nfs/dbraw/zinc/50/26/35/536502635.db2.gz QMQRBHMVYYOFFG-NSHDSACASA-N 0 0 236.271 0.647 40 10 BCCBRN Cc1cc(=O)oc2c1ccc([O-])c2C[NH2+]CCO ZINC000032501334 343236473 /nfs/dbraw/zinc/23/64/73/343236473.db2.gz BBTQCVCAOJVOQE-UHFFFAOYSA-N 0 0 249.266 0.889 40 10 BCCBRN COC(=O)COC(=O)COc1ccc(N)cc1 ZINC000041093686 343415698 /nfs/dbraw/zinc/41/56/98/343415698.db2.gz KRLMYRHIXSVORG-UHFFFAOYSA-N 0 0 239.227 0.364 40 10 BCCBRN Cc1ccc(O)c([C@H]2CC(=O)NC(NC#N)=N2)c1 ZINC000031759634 178804499 /nfs/dbraw/zinc/80/44/99/178804499.db2.gz GAJZWMLJQAOXFU-SECBINFHSA-N 0 0 244.254 0.688 40 10 BCCBRN CCOC1(NC(C)=O)C(=O)c2ccccc2C1=O ZINC000256054179 370638435 /nfs/dbraw/zinc/63/84/35/370638435.db2.gz VFPDYVAEIMVXRZ-UHFFFAOYSA-N 0 0 247.250 0.935 40 10 BCCBRN CCCOC1=C([C@@H](C)O)C=NS(C)(=O)=C1 ZINC000218809352 169301546 /nfs/dbraw/zinc/30/15/46/169301546.db2.gz RIGNWEDZGLNEEU-ANRSDYALSA-N 0 0 231.317 0.764 40 10 BCCBRN CCC[C@H](C)C=C1C(=O)NC(=S)NC1=O ZINC000006274325 384148279 /nfs/dbraw/zinc/14/82/79/384148279.db2.gz NABGTMGUXZHIMT-LURJTMIESA-N 0 0 226.301 0.880 40 10 BCCBRN C[C@@H]([NH2+]Cc1cccc(O)c1O)C(=O)[O-] ZINC000049358365 384532608 /nfs/dbraw/zinc/53/26/08/384532608.db2.gz YFMSSZCAHKVPMJ-ZCFIWIBFSA-N 0 0 211.217 0.661 40 10 BCCBRN CO[C@@H]1C=C[C@@](CCC(N)=O)(OC)O1 ZINC000217700990 387166142 /nfs/dbraw/zinc/16/61/42/387166142.db2.gz JXINIDFYKYNDIX-IUCAKERBSA-N 0 0 201.222 0.154 40 10 BCCBRN CCOC(=O)C([N+]#N)=C([O-])c1ccco1 ZINC000004742522 170185242 /nfs/dbraw/zinc/18/52/42/170185242.db2.gz PJQVAIYKHDPLRR-UHFFFAOYSA-N 0 0 208.173 0.696 40 10 BCCBRN CCOC(=O)[C@@H](N)Cc1ccc(N)cc1 ZINC000072201435 170254238 /nfs/dbraw/zinc/25/42/38/170254238.db2.gz RAXLHWJKWFXAAE-JTQLQIEISA-N 0 0 208.261 0.702 40 10 BCCBRN CCOC(=O)[C@@H](O)Cc1ccc(N)cc1 ZINC000005844424 170255214 /nfs/dbraw/zinc/25/52/14/170255214.db2.gz WONRYEAJPKLIPB-JTQLQIEISA-N 0 0 209.245 0.735 40 10 BCCBRN COc1nn(-c2ccc(N)cc2)c(=O)o1 ZINC000034027620 175414990 /nfs/dbraw/zinc/41/49/90/175414990.db2.gz GYGWEMDUPYNZLJ-UHFFFAOYSA-N 0 0 207.189 0.416 40 10 BCCBRN C[C@H]1[NH2+][C@@H](C(=O)[O-])Cc2cc(O)c(O)cc21 ZINC000001601690 342705556 /nfs/dbraw/zinc/70/55/56/342705556.db2.gz DMJYNLHZLIZUQE-SVGQVSJJSA-N 0 0 223.228 0.758 40 10 BCCBRN COc1cccc(Cn2cc(C=O)nn2)c1O ZINC000409427175 343800256 /nfs/dbraw/zinc/80/02/56/343800256.db2.gz UYPCYCSLBFMJRE-UHFFFAOYSA-N 0 0 233.227 0.853 40 10 BCCBRN CC=C(C)C=C1C(=O)NC(=S)NC1=O ZINC000006292994 190976633 /nfs/dbraw/zinc/97/66/33/190976633.db2.gz JMFSIRIIEDCXIK-HYXAFXHYSA-N 0 0 210.258 0.410 40 10 BCCBRN CCCCC=C1C(=O)NC(=S)NC1=O ZINC000005523498 168632596 /nfs/dbraw/zinc/63/25/96/168632596.db2.gz DTNLDDASTAMTFL-UHFFFAOYSA-N 0 0 212.274 0.634 40 10 BCCBRN Nc1ccc(Cn2ccc(=O)[nH]c2=O)cc1 ZINC000001703040 363067384 /nfs/dbraw/zinc/06/73/84/363067384.db2.gz MJALKVWNRXMMQJ-UHFFFAOYSA-N 0 0 217.228 0.167 40 10 BCCBRN C[C@H]1[NH2+][C@H](C(=O)[O-])Cc2cc(O)c(O)cc21 ZINC000005158941 188277920 /nfs/dbraw/zinc/27/79/20/188277920.db2.gz DMJYNLHZLIZUQE-XRGYYRRGSA-N 0 0 223.228 0.758 40 10 BCCBRN CO[C@@H]1CN(c2ccc(N)cc2)C[C@@H]1O ZINC000409435243 383836983 /nfs/dbraw/zinc/83/69/83/383836983.db2.gz TWRVKIZFBWGANC-WDEREUQCSA-N 0 0 208.261 0.465 40 10 BCCBRN COC(=O)CC[C@@]1(OC)C=C[C@@H](OC)O1 ZINC000148645739 384897181 /nfs/dbraw/zinc/89/71/81/384897181.db2.gz VJVSWRCPZLEYMR-UWVGGRQHSA-N 0 0 216.233 0.841 40 10 BCCBRN Cc1ccc(O)c([C@@H]2CC(=O)NC(=N)N2)c1 ZINC000005492556 385030441 /nfs/dbraw/zinc/03/04/41/385030441.db2.gz RHGIZRPOIZIHSA-QMMMGPOBSA-N 0 0 219.244 0.576 40 10 BCCBRN COc1cccc(Cn2cc(CO)nn2)c1O ZINC000409424591 385331529 /nfs/dbraw/zinc/33/15/29/385331529.db2.gz HESGFBGQXOBBQP-UHFFFAOYSA-N 0 0 235.243 0.533 40 10 BCCBRN [N-]=[N+]=NC1CN(C(=O)c2ccc(=O)[nH]c2)C1 ZINC000409424480 385331543 /nfs/dbraw/zinc/33/15/43/385331543.db2.gz VQOAOERXUTWZTP-UHFFFAOYSA-N 0 0 219.204 0.922 40 10 BCCBRN Nc1ccc(-n2ccc(=O)[nH]c2=O)cc1 ZINC000116018681 388707207 /nfs/dbraw/zinc/70/72/07/388707207.db2.gz QAHLJTUTRRABTE-UHFFFAOYSA-N 0 0 203.201 0.108 40 10 BCCBRN CCOC(=O)[C@H](N)Cc1ccc(N)cc1 ZINC000072201438 170275391 /nfs/dbraw/zinc/27/53/91/170275391.db2.gz RAXLHWJKWFXAAE-SNVBAGLBSA-N 0 0 208.261 0.702 40 10 BCCBRN CCOC1=C([C@@H](C)O)C=NS(C)(=O)=C1 ZINC000218809020 170320310 /nfs/dbraw/zinc/32/03/10/170320310.db2.gz BHOYPWDOKMLODG-NXSYQRQQSA-N 0 0 217.290 0.374 40 10 BCCBRN O=C1NC(=S)SC1=Cc1c[nH]nn1 ZINC000008627627 491087207 /nfs/dbraw/zinc/08/72/07/491087207.db2.gz SBSHSBXHBJYVHR-DAFODLJHSA-N 0 0 212.259 0.294 40 10 BCCBRN COC(=O)C([N+]#N)=C([O-])c1ccc([N+](=O)[O-])o1 ZINC000004692004 342750801 /nfs/dbraw/zinc/75/08/01/342750801.db2.gz VQWURTBTCLGJEO-UHFFFAOYSA-N 0 0 239.143 0.214 40 10 BCCBRN CO[C@H]1C=C[C@](CCC(N)=O)(OC)O1 ZINC000217700739 398323605 /nfs/dbraw/zinc/32/36/05/398323605.db2.gz JXINIDFYKYNDIX-RKDXNWHRSA-N 0 0 201.222 0.154 40 10 BCCBRN CN1C(=O)/C(=C/c2ccccc2)C(=O)NC1=S ZINC000408913173 346343278 /nfs/dbraw/zinc/34/32/78/346343278.db2.gz SZPNYWUMBOXQHP-VQHVLOKHSA-N 0 0 246.291 0.943 40 10 BCCBRN O=C([O-])[C@@H]1[NH2+]CCc2cc(O)c(O)cc21 ZINC000016383562 347171761 /nfs/dbraw/zinc/17/17/61/347171761.db2.gz QEUZCMGJVDEESV-SECBINFHSA-N 0 0 209.201 0.369 40 10 BCCBRN Cn1cccc1C=C1NC(=S)NC1=O ZINC000033480096 350453537 /nfs/dbraw/zinc/45/35/37/350453537.db2.gz YJRCBLWBMXVSAH-FNORWQNLSA-N 0 0 207.258 0.782 40 10 BCCBRN COC(=O)COCCOc1ccc(N)cc1 ZINC000114671991 368341664 /nfs/dbraw/zinc/34/16/64/368341664.db2.gz ATQCNMJKAGUTPD-UHFFFAOYSA-N 0 0 225.244 0.837 40 10 BCCBRN CCOC1=C([C@@H](C)O)C=NS(C)(=O)=C1 ZINC000218808937 170320408 /nfs/dbraw/zinc/32/04/08/170320408.db2.gz BHOYPWDOKMLODG-UOWDBTKRSA-N 0 0 217.290 0.374 40 10 BCCBRN O=C1NN=C2CCN3C(=O)c4ccccc4C3=C12 ZINC000013130016 384348928 /nfs/dbraw/zinc/34/89/28/384348928.db2.gz HAVZPSFUQICONT-UHFFFAOYSA-N 0 0 239.234 0.743 40 10 BCCBRN Cc1cc(/C=C2/NC(=S)NC2=O)c(C)n1C ZINC000408771604 385271702 /nfs/dbraw/zinc/27/17/02/385271702.db2.gz ICYMZFIGOHOTBV-WEVVVXLNSA-N 0 0 235.312 0.987 40 10 BCCBRN CO[C@H]1C=C[C@@](CCNC(C)=O)(OC)O1 ZINC000217479985 388374006 /nfs/dbraw/zinc/37/40/06/388374006.db2.gz BMAPJSDZFKNPRO-NXEZZACHSA-N 0 0 215.249 0.414 40 10 BCCBRN CCn1nnc(/N=N/c2nnn(CC)n2)n1 ZINC000017104968 172285164 /nfs/dbraw/zinc/28/51/64/172285164.db2.gz MNHJSIZTXHAUIC-BQYQJAHWSA-N 0 0 222.216 0.115 40 10 BCCBRN CNC(=O)[C@@]12CC[C@@](C)(C(=O)C1=O)C2(C)C ZINC000036644015 173300893 /nfs/dbraw/zinc/30/08/93/173300893.db2.gz VILACKBQXRWSAV-NWDGAFQWSA-N 0 0 223.272 0.697 40 10 BCCBRN COC(=O)Cc1nnc2ccccc2n1 ZINC000005997119 173643968 /nfs/dbraw/zinc/64/39/68/173643968.db2.gz QTSOTBMGFKXTPK-UHFFFAOYSA-N 0 0 203.201 0.740 40 10 BCCBRN COCCS(=O)(=O)Nc1ccc(O)c(N)c1 ZINC000090398643 174373377 /nfs/dbraw/zinc/37/33/77/174373377.db2.gz RQGMHUDRLOMQGA-UHFFFAOYSA-N 0 0 246.288 0.363 40 10 BCCBRN COc1cc(O)c([C@H](C)NN)cc1OC ZINC000199535713 522782819 /nfs/dbraw/zinc/78/28/19/522782819.db2.gz ANQLLDZKQGFQKU-LURJTMIESA-N 0 0 212.249 0.934 40 10 BCCBRN [NH3+][C@H](CC(=O)[O-])c1cc(O)c(O)cc1O ZINC000002586157 527384583 /nfs/dbraw/zinc/38/45/83/527384583.db2.gz LIYNWOBGAMGOEB-RXMQYKEDSA-N 0 0 213.189 0.278 40 10 BCCBRN C[C@@]([NH3+])(Cc1cc(O)c(O)cc1F)C(=O)[O-] ZINC000001592822 342704749 /nfs/dbraw/zinc/70/47/49/342704749.db2.gz GKLUURXRYFLZRT-SNVBAGLBSA-N 0 0 229.207 0.581 40 10 BCCBRN CN1C(=O)C(=Cc2ccncc2)C(=O)N(C)C1=O ZINC000005798120 342769986 /nfs/dbraw/zinc/76/99/86/342769986.db2.gz DNNOJJCYBHOJCM-UHFFFAOYSA-N 0 0 245.238 0.515 40 10 BCCBRN CN(C)c1ccc(C=C(C(N)=O)C(N)=O)cc1 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