smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2c(ccc3nc(N)nc(N)c23)n1C ZINC000005892292 178293000 /nfs/dbraw/zinc/29/30/00/178293000.db2.gz OMVPHMJBQKVOIA-UHFFFAOYSA-N 0 0 227.271 1.594 1 0 BDAFRN CC(=O)Nc1ccc(C(=O)Cn2ccnc2)cc1 ZINC000001853984 187241652 /nfs/dbraw/zinc/24/16/52/187241652.db2.gz JLEREJKILFDBFF-UHFFFAOYSA-N 0 0 243.266 1.724 1 0 BDAFRN CC(=O)Nc1nc2ccc(F)cc2n2cnnc12 ZINC000026296840 187254836 /nfs/dbraw/zinc/25/48/36/187254836.db2.gz PAPBNDDSCARHKA-UHFFFAOYSA-N 0 0 245.217 1.375 1 0 BDAFRN CC(=O)NCn1cc(-c2ccccc2)c(=O)o1 ZINC000028370452 187255717 /nfs/dbraw/zinc/25/57/17/187255717.db2.gz AMRWIDDDNJCBFA-UHFFFAOYSA-N 0 0 232.239 1.202 1 0 BDAFRN CCOC(=O)/C=C\Oc1ccc(C(N)=O)cc1 ZINC000049803782 187270598 /nfs/dbraw/zinc/27/05/98/187270598.db2.gz LOZUYUYRIQEQLM-FPLPWBNLSA-N 0 0 235.239 1.241 1 0 BDAFRN OC[C@@H]1C=C[C@H](n2cnc3c2nc[nH]c3=S)C1 ZINC000049627192 187286607 /nfs/dbraw/zinc/28/66/07/187286607.db2.gz KPOLRAAYAVQISJ-SFYZADRCSA-N 0 0 248.311 1.598 1 0 BDAFRN CC(=O)Nc1cc(-c2ccccc2)c(=O)[nH]n1 ZINC000095601086 187288232 /nfs/dbraw/zinc/28/82/32/187288232.db2.gz YLTAJJJPAWSRTK-UHFFFAOYSA-N 0 0 229.239 1.395 1 0 BDAFRN C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCc1ccccc1 ZINC000096283415 187289071 /nfs/dbraw/zinc/28/90/71/187289071.db2.gz VIOAYNDATRYIHB-GXSJLCMTSA-N 0 0 249.266 1.269 1 0 BDAFRN CC(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2 ZINC000096914374 187289795 /nfs/dbraw/zinc/28/97/95/187289795.db2.gz UCVDYONFYVVGJV-UHFFFAOYSA-N 0 0 240.236 1.305 1 0 BDAFRN CCCC(CCC)COS(N)(=O)=O ZINC000095589109 168581067 /nfs/dbraw/zinc/58/10/67/168581067.db2.gz FPKSHVRFEGQGCR-UHFFFAOYSA-N 0 0 209.311 1.423 1 0 BDAFRN Cc1ncn2c1ccnc2Nc1cc[nH]n1 ZINC000029417284 180289038 /nfs/dbraw/zinc/28/90/38/180289038.db2.gz UMEAMTKMKOZUNC-UHFFFAOYSA-N 0 0 214.232 1.504 1 0 BDAFRN Cc1c(Cc2cncnc2N)csc1CCO ZINC000029129026 187938222 /nfs/dbraw/zinc/93/82/22/187938222.db2.gz MEZQUELVNWOHDN-UHFFFAOYSA-N 0 0 249.339 1.554 1 0 BDAFRN COCc1c([C@H](C)O)cc(O)c(C)c1OC ZINC000095586044 187974122 /nfs/dbraw/zinc/97/41/22/187974122.db2.gz VGUIDVOAJKITDB-QMMMGPOBSA-N 0 0 226.272 1.909 1 0 BDAFRN NC(=O)c1cc2c3ccccc3nc-2c[nH]1 ZINC000100708290 181292004 /nfs/dbraw/zinc/29/20/04/181292004.db2.gz WQDAYCBMVUMDJO-UHFFFAOYSA-N 0 0 211.224 1.767 1 0 BDAFRN COc1ccc([C@H]2C[C@H](C(=O)[O-])C[N@@H+]2C)cc1 ZINC000212865744 359884693 /nfs/dbraw/zinc/88/46/93/359884693.db2.gz MIBYUTCDAARHRQ-CMPLNLGQSA-N 0 0 235.283 1.773 2 0 BDAFRN NC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 ZINC000101112263 181337558 /nfs/dbraw/zinc/33/75/58/181337558.db2.gz GRVJVJVPCYMSQQ-SVRRBLITSA-N 0 0 230.189 1.002 1 0 BDAFRN Nc1ncn(CC2CCCCC2)c2ncnc1-2 ZINC000033814911 181805694 /nfs/dbraw/zinc/80/56/94/181805694.db2.gz ZDVQTRPQGGANLP-UHFFFAOYSA-N 0 0 231.303 1.940 1 0 BDAFRN O=C(Cc1ccccc1)N1O[C@@H]2C=C[C@H]1C2 ZINC000039149766 182043125 /nfs/dbraw/zinc/04/31/25/182043125.db2.gz PXAWMDJHLRWUEM-NWDGAFQWSA-N 0 0 215.252 1.700 1 0 BDAFRN O=C(NN1CC=CCC1)c1ccc(F)cc1 ZINC000027844943 182275677 /nfs/dbraw/zinc/27/56/77/182275677.db2.gz VBASHOMSLGHOPY-UHFFFAOYSA-N 0 0 220.247 1.732 1 0 BDAFRN O=C1c2ccccc2S[C@@H](O)[C@H]2CCCN12 ZINC000006583007 182847039 /nfs/dbraw/zinc/84/70/39/182847039.db2.gz DGYJLILSSACKKO-BXKDBHETSA-N 0 0 235.308 1.715 1 0 BDAFRN O=c1c2cc3c(cc2nc2n1CCCC2)OCO3 ZINC000039629825 182987639 /nfs/dbraw/zinc/98/76/39/182987639.db2.gz WYYDRLUJEISMKP-UHFFFAOYSA-N 0 0 244.250 1.462 1 0 BDAFRN CCCCc1c(O)nc2n(c1=O)CCS2 ZINC000101670054 169018530 /nfs/dbraw/zinc/01/85/30/169018530.db2.gz MNVFSUHLLQMAJN-UHFFFAOYSA-N 0 0 226.301 1.397 3 0 BDAFRN OC[C@@H]1CN=C(c2ccc(-c3ccccc3)o2)N1 ZINC000035033812 183128439 /nfs/dbraw/zinc/12/84/39/183128439.db2.gz UZCZQQOLFNXPLB-NSHDSACASA-N 0 0 242.278 1.657 1 0 BDAFRN ONc1ncnc2nc(-c3cscn3)[nH]c21 ZINC000169324885 183172731 /nfs/dbraw/zinc/17/27/31/183172731.db2.gz WQUYKXQMCGLEHS-UHFFFAOYSA-N 0 0 234.244 1.278 1 0 BDAFRN O[C@@H]1CN=CNc2c1ncn2Cc1ccccc1 ZINC000001872365 183208856 /nfs/dbraw/zinc/20/88/56/183208856.db2.gz ZHXZKSYUECAEFG-LLVKDONJSA-N 0 0 242.282 1.228 1 0 BDAFRN O=c1c2n[nH]nc2oc2cccc(O)c21 ZINC000100836859 183297786 /nfs/dbraw/zinc/29/77/86/183297786.db2.gz CTLVSIBVIJPICB-UHFFFAOYSA-N 0 0 203.157 1.134 1 0 BDAFRN CCCNC(=O)c1c(C)[nH]c(C(C)=O)c1C ZINC000006818812 169249409 /nfs/dbraw/zinc/24/94/09/169249409.db2.gz VHQMWCNHKBQXGV-UHFFFAOYSA-N 0 0 222.288 1.974 1 0 BDAFRN CCCOC(=O)CNC(=O)/C=C/c1ccccc1 ZINC000103170445 169297733 /nfs/dbraw/zinc/29/77/33/169297733.db2.gz KYZJJDSCDUXUGC-CMDGGOBGSA-N 0 0 247.294 1.769 1 0 BDAFRN CCCSc1nnc2[nH]c(=O)cc(C)n21 ZINC000004249836 169341800 /nfs/dbraw/zinc/34/18/00/169341800.db2.gz SYMGVVAFSQLZSO-UHFFFAOYSA-N 0 0 224.289 1.640 1 0 BDAFRN CCCSCc1cc(=O)c(O)co1 ZINC000064526965 169339410 /nfs/dbraw/zinc/33/94/10/169339410.db2.gz DKYLUTJQQPXXLM-UHFFFAOYSA-N 0 0 200.259 1.989 1 0 in-vivo BDAFRN CC(C)OCc1noc([C@H]2CCCOC2)n1 ZINC000095396905 167273324 /nfs/dbraw/zinc/27/33/24/167273324.db2.gz ROKRXVSXLLMCHI-VIFPVBQESA-N 0 0 226.276 1.889 1 0 BDAFRN CC(C)O[C@H]1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]12 ZINC000084714291 167282557 /nfs/dbraw/zinc/28/25/57/167282557.db2.gz FPOBLXBUGCDGRS-BIIVNPBRSA-N 0 0 212.245 1.088 1 0 BDAFRN Cc1nn(C)c2c1N=C(C)N1C2=N[C@H](C)[C@@H]1C ZINC000100918594 168137205 /nfs/dbraw/zinc/13/72/05/168137205.db2.gz OLDNXXDKTXYRCS-SVRRBLITSA-N 0 0 231.303 1.631 1 0 BDAFRN Cc1nn(C)c2c1N=C(C)N1C[C@H](C)N=C21 ZINC000100920804 168138019 /nfs/dbraw/zinc/13/80/19/168138019.db2.gz VJTDTMBPCVRULB-LURJTMIESA-N 0 0 217.276 1.243 1 0 BDAFRN CCC(=O)N[C@H](COC)Cc1ccc(O)cc1 ZINC000103271475 168240610 /nfs/dbraw/zinc/24/06/10/168240610.db2.gz ORNYRBWTZLNWJL-NSHDSACASA-N 0 0 237.299 1.476 1 0 BDAFRN CCOC(=O)C1=C(C)NC(=S)N[C@@H]1C ZINC000103346128 170179265 /nfs/dbraw/zinc/17/92/65/170179265.db2.gz FLFMIECXSCVSCM-NHMFUHOKSA-N 0 0 214.290 1.530 1 0 BDAFRN CCOC(=O)/C=C1/C(=O)Nc2ccc(F)cc21 ZINC000169328888 170183353 /nfs/dbraw/zinc/18/33/53/170183353.db2.gz HBPQUOICXVDBBP-RMKNXTFCSA-N 0 0 235.214 1.724 3 0 BDAFRN CCOC(=O)CC(F)(F)C(=O)c1nc[nH]c1C ZINC000013861265 170198202 /nfs/dbraw/zinc/19/82/02/170198202.db2.gz FXEMEAFXRRMQSX-UHFFFAOYSA-N 0 0 246.213 1.489 1 0 BDAFRN CCOC(=O)Cn1c(=N)sc2c1CCCC2 ZINC000027560951 170237175 /nfs/dbraw/zinc/23/71/75/170237175.db2.gz WGMBXZGSIWTDSR-UHFFFAOYSA-N 0 0 240.328 1.471 1 0 BDAFRN CCOC(=O)N=[S@@](N)(=O)c1ccccc1 ZINC000101482924 170241193 /nfs/dbraw/zinc/24/11/93/170241193.db2.gz MJGXLZXHFSJEEY-OAHLLOKOSA-N 0 0 228.273 1.544 3 0 BDAFRN CCOC(=O)c1c[nH]c2ccnn2c1=S ZINC000026489258 170302690 /nfs/dbraw/zinc/30/26/90/170302690.db2.gz WDHHBXNTABXQIV-UHFFFAOYSA-N 0 0 223.257 1.195 1 0 BDAFRN CC[C@H](C)[C@@H]1N[C@@H](c2ccccc2)C(=O)NC1=O ZINC000096934476 171382183 /nfs/dbraw/zinc/38/21/83/171382183.db2.gz UARRKKDXKVTUSZ-DLOVCJGASA-N 0 0 246.310 1.388 1 0 BDAFRN CCn1[n-]c(C)c(C(=[NH2+])c2ccccc2)c1=O ZINC000169325991 172129562 /nfs/dbraw/zinc/12/95/62/172129562.db2.gz KPNLZQWEHKUZFE-UHFFFAOYSA-N 0 0 229.283 1.921 1 0 BDAFRN CCn1ccc2c1ccc1nc(N)nc(N)c21 ZINC000045302468 172200915 /nfs/dbraw/zinc/20/09/15/172200915.db2.gz RCKJQWWERPAMGK-UHFFFAOYSA-N 0 0 227.271 1.769 1 0 BDAFRN CCn1nc(-c2cccs2)n(C)c1=O ZINC000026669028 172240765 /nfs/dbraw/zinc/24/07/65/172240765.db2.gz BQJKURVSYAWFBG-UHFFFAOYSA-N 0 0 209.274 1.330 1 0 BDAFRN CCn1nc(C)c2c1C(=O)N1CCC[C@H]1C=N2 ZINC000027436469 172249242 /nfs/dbraw/zinc/24/92/42/172249242.db2.gz FHZPAVKMJUQKGT-VIFPVBQESA-N 0 0 232.287 1.532 1 0 BDAFRN CN1CNS(=O)(=O)c2sc(Cl)cc21 ZINC000103285518 173179908 /nfs/dbraw/zinc/17/99/08/173179908.db2.gz BKGNYESSTVQCDU-UHFFFAOYSA-N 0 0 238.721 1.087 1 0 BDAFRN CNC(=S)N1CCC(c2ccc(C)cc2)=N1 ZINC000064510697 173315833 /nfs/dbraw/zinc/31/58/33/173315833.db2.gz OPONMIJVHXOACD-UHFFFAOYSA-N 0 0 233.340 1.909 1 0 BDAFRN CNc1nc2c(nc(NC)c3ncn(C)c23)s1 ZINC000040379676 173487151 /nfs/dbraw/zinc/48/71/51/173487151.db2.gz JQRXDQHWUPGSCK-UHFFFAOYSA-N 0 0 248.315 1.661 1 0 BDAFRN COc1ccc(-c2ncc3cn[nH]c(=O)n32)cc1 ZINC000029416684 175040986 /nfs/dbraw/zinc/04/09/86/175040986.db2.gz QQDDAMXTCAZVFH-UHFFFAOYSA-N 0 0 242.238 1.506 1 0 BDAFRN COc1ccc2[nH]c3c(c2c1)c(C)n[nH]c3=O ZINC000084741401 175202105 /nfs/dbraw/zinc/20/21/05/175202105.db2.gz RWDXNDKTKLMVTA-UHFFFAOYSA-N 0 0 229.239 1.721 1 0 BDAFRN COc1ccc2c(c1)CCC[C@H]2N(O)C(N)=O ZINC000013760608 175207663 /nfs/dbraw/zinc/20/76/63/175207663.db2.gz XFGMKVYBHUHNEI-LLVKDONJSA-N 0 0 236.271 1.843 1 0 BDAFRN COc1cccc2c1OCC(=O)N1N=C(C)C[C@H]21 ZINC000095582188 175303935 /nfs/dbraw/zinc/30/39/35/175303935.db2.gz BOSKSAXLPWCOTQ-SNVBAGLBSA-N 0 0 246.266 1.737 1 0 BDAFRN C[C@@H]1C(=O)CC[C@@]2(C)C(=O)CCC[C@@]12O ZINC000001642221 176042710 /nfs/dbraw/zinc/04/27/10/176042710.db2.gz JXLHXCLQVODFAG-JFUSQASVSA-N 0 0 210.273 1.476 1 0 BDAFRN C[C@@H]1CCCO[C@@]12CC[C@H](C)[C@@H](CO)O2 ZINC000029570357 177196719 /nfs/dbraw/zinc/19/67/19/177196719.db2.gz OUJJXAXZCIJZID-IRCOFANPSA-N 0 0 214.305 1.937 1 0 BDAFRN C[C@H]1Cc2cc(CC(N)=O)cc(Cl)c2O1 ZINC000169345400 177388942 /nfs/dbraw/zinc/38/89/42/177388942.db2.gz ZOYFNOKOANZZLH-LURJTMIESA-N 0 0 225.675 1.691 1 0 BDAFRN Cc1cc2nnn(CC3=[NH+]CCN3)c2cc1C ZINC000073198505 178307843 /nfs/dbraw/zinc/30/78/43/178307843.db2.gz AYVHGRIPKOFJAM-UHFFFAOYSA-N 0 0 229.287 1.050 1 0 BDAFRN Cc1ccc(/C=c2\sc3ncnn3c2=O)s1 ZINC000096928412 178359507 /nfs/dbraw/zinc/35/95/07/178359507.db2.gz MRVRXMSNLGNRHQ-YWEYNIOJSA-N 0 0 249.320 1.069 1 0 BDAFRN O=C([O-])[C@H]1[NH2+]CCc2c3cc(O)ccc3[nH]c21 ZINC000006094158 187248811 /nfs/dbraw/zinc/24/88/11/187248811.db2.gz KDTKEEBTTHBVSR-NSHDSACASA-N 0 0 232.239 1.145 1 0 BDAFRN C=Cc1c(C)nn(-c2ccccc2)c(=O)c1N ZINC000028655246 187255655 /nfs/dbraw/zinc/25/56/55/187255655.db2.gz DQCDWBCSBQARJP-UHFFFAOYSA-N 0 0 227.267 1.766 1 0 BDAFRN COC(=O)c1cn(-c2cccc(SC)c2)nn1 ZINC000040873567 343783986 /nfs/dbraw/zinc/78/39/86/343783986.db2.gz GKHMOGLEXCFHRF-UHFFFAOYSA-N 0 0 249.295 1.776 2 0 BDAFRN CC1(C)NC(=O)[C@H](CCc2ccccc2)NC1=O ZINC000095600264 187287656 /nfs/dbraw/zinc/28/76/56/187287656.db2.gz KATUZMAHGSDJCM-NSHDSACASA-N 0 0 246.310 1.012 3 0 BDAFRN CC(C)(C)[C@@H]1CCc2nnc[n+]([O-])c2C1 ZINC000169318556 187303434 /nfs/dbraw/zinc/30/34/34/187303434.db2.gz MYEKHNCCTUACOI-MRVPVSSYSA-N 0 0 207.277 1.261 1 0 BDAFRN CC(C)(O)CCc1cc(=O)c2cc(O)ccc2[nH]1 ZINC000014455207 290757435 /nfs/dbraw/zinc/75/74/35/290757435.db2.gz ZMLVZOLWYXOOAB-UHFFFAOYSA-N 0 0 247.294 1.937 1 0 biogenic,in-vitro BDAFRN COC1=C[C@@H](O)C=C(CC=C(C)C)[C@H]1O ZINC000095913563 290758928 /nfs/dbraw/zinc/75/89/28/290758928.db2.gz HHHLWLJTDGMYHW-CMPLNLGQSA-N 0 0 210.273 1.535 1 0 biogenic,in-vitro BDAFRN O=C1C[C@H]2C[C@@H](O1)[C@@H]([C@H](O)c1ccccc1)O2 ZINC000095911778 290761508 /nfs/dbraw/zinc/76/15/08/290761508.db2.gz MSCFRJKAIKPXQQ-WFFHOREQSA-N 0 0 234.251 1.193 1 0 biogenic,in-vitro BDAFRN Cc1cccn2c(CSCCO)cnc12 ZINC000026726115 179354781 /nfs/dbraw/zinc/35/47/81/179354781.db2.gz KVKIFFNEGQGKFT-UHFFFAOYSA-N 0 0 222.313 1.868 1 0 BDAFRN Cc1ncn2c1cnnc2Nc1cccnc1 ZINC000029414416 180289215 /nfs/dbraw/zinc/28/92/15/180289215.db2.gz LTZACWQAKKBCED-UHFFFAOYSA-N 0 0 226.243 1.571 1 0 BDAFRN Cc1ncn2c1cnnc2NCc1ccco1 ZINC000029406769 180289870 /nfs/dbraw/zinc/28/98/70/180289870.db2.gz VEOXYEQNEPMJGW-UHFFFAOYSA-N 0 0 229.243 1.638 1 0 BDAFRN Cc1ncn2c1Cn1ncnc1-c1ccccc1-2 ZINC000034604991 180290076 /nfs/dbraw/zinc/29/00/76/180290076.db2.gz KDUFISFQSHXSHF-UHFFFAOYSA-N 0 0 237.266 1.801 1 0 BDAFRN Cn1cc(C(=O)c2ccccc2)ccc1=O ZINC000001629213 180635393 /nfs/dbraw/zinc/63/53/93/180635393.db2.gz OSCXMPDVMFVLDH-UHFFFAOYSA-N 0 0 213.236 1.616 1 0 BDAFRN C=C/C=C(\C)CC[C@@H]1C[C@H](O)CC(=O)O1 ZINC000072105922 187961058 /nfs/dbraw/zinc/96/10/58/187961058.db2.gz UFMCBVUOEQAWAI-LTJOXERKSA-N 0 0 210.273 1.965 1 0 BDAFRN Nc1c2ccccc2nc2c1[C@@H](O)C[S@](=O)C2 ZINC000028968506 181672310 /nfs/dbraw/zinc/67/23/10/181672310.db2.gz RAKAVTDAVDGRRW-BTDLBPIBSA-N 0 0 248.307 1.113 1 0 BDAFRN Nc1nccn2c(Cc3cccc(F)c3)nnc12 ZINC000027192836 181802801 /nfs/dbraw/zinc/80/28/01/181802801.db2.gz 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217.276 1.205 1 0 BDAFRN CCCNc1nc(SC)nc2ccnn21 ZINC000026504033 169295429 /nfs/dbraw/zinc/29/54/29/169295429.db2.gz KYXWHZQMTQUIOY-UHFFFAOYSA-N 0 0 223.305 1.668 1 0 BDAFRN Cc1c([C@@H](O)c2ccc(Cl)cc2)no[n+]1[O-] ZINC000006520627 177630658 /nfs/dbraw/zinc/63/06/58/177630658.db2.gz HFMGKVVBKYLCOV-JTQLQIEISA-N 0 0 240.646 1.352 1 0 BDAFRN CC1=C2C(=O)Nc3ccccc3[C@@H]2NC(=O)N1C ZINC000040379040 168090360 /nfs/dbraw/zinc/09/03/60/168090360.db2.gz UREPLGHGBZWAIB-NSHDSACASA-N 0 0 243.266 1.609 1 0 BDAFRN CCC(=O)N1CCC(c2cc(OC)ccc2N)=N1 ZINC000013584735 168215873 /nfs/dbraw/zinc/21/58/73/168215873.db2.gz RHWGJZITZIPBLF-UHFFFAOYSA-N 0 0 247.298 1.624 1 0 BDAFRN CCOC(=O)C=C1NCCN1Cc1ccccc1 ZINC000029133883 170183263 /nfs/dbraw/zinc/18/32/63/170183263.db2.gz ZFNCNMPHVXDNGD-JLHYYAGUSA-N 0 0 246.310 1.496 1 0 BDAFRN CCOC(=O)Nn1c(C)cc(C(=O)OC)c1C ZINC000001629709 170244363 /nfs/dbraw/zinc/24/43/63/170244363.db2.gz MLWABOYPGMINGT-UHFFFAOYSA-N 0 0 240.259 1.592 1 0 BDAFRN CCOC(=O)[C@H]1[C@@H](C)N1Cc1ccccc1 ZINC000028530591 170282959 /nfs/dbraw/zinc/28/29/59/170282959.db2.gz QTTGHNQPTOLCIM-RMPUTMTLSA-N 0 0 219.284 1.822 1 0 BDAFRN CCOC(=O)[C@H]1[C@H](C)N1Cc1ccccc1 ZINC000028530595 170283144 /nfs/dbraw/zinc/28/31/44/170283144.db2.gz QTTGHNQPTOLCIM-QXQDIAAESA-N 0 0 219.284 1.822 1 0 BDAFRN CCOC(=O)[C@]1(C)CCN1C(=O)c1ccccc1 ZINC000061926655 170285967 /nfs/dbraw/zinc/28/59/67/170285967.db2.gz MYQVSKUOPUAIAO-AWEZNQCLSA-N 0 0 247.294 1.854 3 0 BDAFRN CCOC(=O)c1cc(C(=O)OC)c2ccccn12 ZINC000034346525 170290802 /nfs/dbraw/zinc/29/08/02/170290802.db2.gz NZMFTZASWXTORG-UHFFFAOYSA-N 0 0 247.250 1.903 1 0 BDAFRN CCOC1=NCC(=O)N(C)c2ccc(C)cc21 ZINC000002032196 170320706 /nfs/dbraw/zinc/32/07/06/170320706.db2.gz APXRBRJVJGKTSC-UHFFFAOYSA-N 0 0 232.283 1.755 1 0 BDAFRN CCOC[C@@H]1CN(c2ccccc2)NC1=O ZINC000013821580 170444696 /nfs/dbraw/zinc/44/46/96/170444696.db2.gz FWXGURVWVXWYNJ-JTQLQIEISA-N 0 0 220.272 1.191 1 0 BDAFRN CCc1nn(C)c(N)c1C(=O)c1cccc(F)c1 ZINC000029205925 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216.260 1.737 1 0 BDAFRN COc1ccc2[nH]cc3c2c1C[C@H](NC(C)=O)C3 ZINC000013762981 175202740 /nfs/dbraw/zinc/20/27/40/175202740.db2.gz PXAVOXIFTCTBHZ-SNVBAGLBSA-N 0 0 244.294 1.780 1 0 BDAFRN COc1ccc2c(c1)oc1n[nH]nc1c2=O ZINC000101264118 175205502 /nfs/dbraw/zinc/20/55/02/175205502.db2.gz YIMGPLJFMOWQGY-UHFFFAOYSA-N 0 0 217.184 1.437 1 0 BDAFRN COc1cccc2c1cc1n2C(=O)CN(C)C1=O ZINC000013553906 175306454 /nfs/dbraw/zinc/30/64/54/175306454.db2.gz AWWNHAJYDMLWLA-UHFFFAOYSA-N 0 0 244.250 1.376 1 0 BDAFRN COc1cccc2oc3n[nH]nc3c(=O)c12 ZINC000026570872 175308313 /nfs/dbraw/zinc/30/83/13/175308313.db2.gz CSDKVKILLLBARX-UHFFFAOYSA-N 0 0 217.184 1.437 1 0 BDAFRN COc1ccccc1SCCNC(C)=O ZINC000058583193 175343729 /nfs/dbraw/zinc/34/37/29/175343729.db2.gz LTMVFCYEJYJJBJ-UHFFFAOYSA-N 0 0 225.313 1.923 1 0 BDAFRN C[C@@H]1C(=O)CC[C@@]2(C)C(=O)CCC[C@]12O ZINC000001642219 176043060 /nfs/dbraw/zinc/04/30/60/176043060.db2.gz JXLHXCLQVODFAG-ZHAHWJHGSA-N 0 0 210.273 1.476 1 0 BDAFRN 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C[C@@H]1C[C@H](C)C[C@@](C[NH3+])(Cc2nc(=O)o[n-]2)C1 ZINC000101566835 177318916 /nfs/dbraw/zinc/31/89/16/177318916.db2.gz WRPNTEPBYMOTLJ-BZBKMWRSSA-N 0 0 239.319 1.307 1 0 BDAFRN C[S@@](=O)c1ncc2c(n1)-c1ccccc1OC2 ZINC000006519905 177493690 /nfs/dbraw/zinc/49/36/90/177493690.db2.gz UCTDJMKVUHBPJP-KRWDZBQOSA-N 0 0 246.291 1.773 1 0 BDAFRN CC(C)C(NC(=O)[C@@H]([NH3+])C(C)C)C(=O)[O-] ZINC000100388902 574418444 /nfs/dbraw/zinc/41/84/44/574418444.db2.gz XPKJFTFUSQQGGS-ZETCQYMHSA-N 0 0 216.281 1.027 1 0 endogenous,in-vitro BDAFRN CC[C@H]1CCc2occ(CO)c(=O)c2C1 ZINC000015122073 571732186 /nfs/dbraw/zinc/73/21/86/571732186.db2.gz CVHITWPBDVBDIQ-QMMMGPOBSA-N 0 0 208.257 1.647 1 0 endogenous,in-man BDAFRN C=C(CC)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096086462 717140785 /nfs/dbraw/zinc/14/07/85/717140785.db2.gz AUFJTEGVQXGXTG-JTQLQIEISA-O 0 0 244.311 1.045 1 0 in-vitro BDAFRN Cc1ccc(C(=O)C=C2NCCNC2=O)cc1 ZINC000101909404 178351821 /nfs/dbraw/zinc/35/18/21/178351821.db2.gz 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ZINC000013333971 571697280 /nfs/dbraw/zinc/69/72/80/571697280.db2.gz IHDJYDVWNNFPHR-NVZOAGHASA-N 0 0 226.316 1.680 1 0 endogenous,in-man BDAFRN Cc1cc2c(c(C)c1CCO)C(=O)[C@H](C)[C@H]2O ZINC000006070279 178282439 /nfs/dbraw/zinc/28/24/39/178282439.db2.gz QQPCNRKHGFIVLH-NOZJJQNGSA-N 0 0 234.295 1.704 1 0 endogenous,in-man BDAFRN CCOC(=O)c1cn(-c2ccccc2OC)nn1 ZINC000040872113 343784056 /nfs/dbraw/zinc/78/40/56/343784056.db2.gz PMICCIMEUQNBKD-UHFFFAOYSA-N 0 0 247.254 1.453 2 0 BDAFRN COc1cccc([C@@H]2C[C@H](C(=O)[O-])C[N@@H+]2C)c1 ZINC000250625789 345479285 /nfs/dbraw/zinc/47/92/85/345479285.db2.gz QBOAUOXFAOEXNM-JQWIXIFHSA-N 0 0 235.283 1.773 2 0 BDAFRN O=C1OCC=C1CCc1cccc(O)c1 ZINC000085645040 290761480 /nfs/dbraw/zinc/76/14/80/290761480.db2.gz SNAMPGKXBVNYLM-UHFFFAOYSA-N 0 0 204.225 1.808 1 0 biogenic,in-vitro BDAFRN CCCC(=O)O[C@]12C=C[C@H](O)C[C@H]1OCC2 ZINC000040392665 168569477 /nfs/dbraw/zinc/56/94/77/168569477.db2.gz BLGCXVWHHHCHBY-UMNHJUIQSA-N 0 0 226.272 1.178 1 0 BDAFRN Cc1ncnc2c1ncn2-c1cccc(CO)c1 ZINC000045258586 180291575 /nfs/dbraw/zinc/29/15/75/180291575.db2.gz UAAVNFUORMXOQS-UHFFFAOYSA-N 0 0 240.266 1.616 1 0 BDAFRN CCCCCOC(=O)C1=CS[C@H]2CC(=O)N12 ZINC000027517917 168724380 /nfs/dbraw/zinc/72/43/80/168724380.db2.gz SCCQRGWKSNFLJU-JTQLQIEISA-N 0 0 241.312 1.866 1 0 BDAFRN N=NC(N)N1Cc2cccc3cccc(c32)C1 ZINC000027765337 181199062 /nfs/dbraw/zinc/19/90/62/181199062.db2.gz FFYDYGFCNURELY-UHFFFAOYSA-N 0 0 226.283 1.553 1 0 BDAFRN NC(=O)c1ccc2c3sccc3c(=O)[nH]c2c1 ZINC000066111490 181301901 /nfs/dbraw/zinc/30/19/01/181301901.db2.gz ZDNMGTLLRXPHFB-UHFFFAOYSA-N 0 0 244.275 1.842 1 0 BDAFRN Nc1ccc2c(c1)N[C@@H]1C=C(N)C=C[C@@H]1C2=O ZINC000101275334 181337702 /nfs/dbraw/zinc/33/77/02/181337702.db2.gz UFDGFWYRIMJUBV-GXSJLCMTSA-N 0 0 227.267 1.274 1 0 BDAFRN [NH3+][C@@H](Cc1c[nH]c2c1c(F)ccc2F)C(=O)[O-] ZINC000027547986 181554253 /nfs/dbraw/zinc/55/42/53/181554253.db2.gz OMWNGSYETCACLP-QMMMGPOBSA-N 0 0 240.209 1.401 1 0 BDAFRN Nc1n[nH]c2cc(-c3cccs3)[nH]c(=O)c12 ZINC000072114121 181774276 /nfs/dbraw/zinc/77/42/76/181774276.db2.gz MAVBWEKXVQTINK-UHFFFAOYSA-N 0 0 232.268 1.562 1 0 BDAFRN Nc1ncnc2ccc(-c3ccnc(F)c3)nc12 ZINC000098208242 181810747 /nfs/dbraw/zinc/81/07/47/181810747.db2.gz CLODUYRNZMIONW-UHFFFAOYSA-N 0 0 241.229 1.808 1 0 in-vitro BDAFRN O=C(N[C@H]1COC1=O)c1cccc2ccccc21 ZINC000058541847 182341758 /nfs/dbraw/zinc/34/17/58/182341758.db2.gz MMOYWBVFBJQWKM-LBPRGKRZSA-N 0 0 241.246 1.495 1 0 BDAFRN O=C(Oc1ccsc1)c1cccc(=O)[nH]1 ZINC000028969118 182609789 /nfs/dbraw/zinc/60/97/89/182609789.db2.gz NZJFWCGEQFWBKH-UHFFFAOYSA-N 0 0 221.237 1.656 1 0 BDAFRN O=c1n(Cc2ccccc2F)nc2ncccn12 ZINC000039702376 183007604 /nfs/dbraw/zinc/00/76/04/183007604.db2.gz DDZLTTBBQDJURD-UHFFFAOYSA-N 0 0 244.229 1.078 1 0 BDAFRN OCCCNc1ncnc2c3ccccc3[nH]c21 ZINC000101715279 183060199 /nfs/dbraw/zinc/06/01/99/183060199.db2.gz CQJPJOMRPWPLMU-UHFFFAOYSA-N 0 0 242.282 1.857 1 0 BDAFRN O=c1[n-]n(-c2c(Cl)cccc2Cl)n[o+]1 ZINC000029312630 183304926 /nfs/dbraw/zinc/30/49/26/183304926.db2.gz CMRSYBFLEAQVSJ-UHFFFAOYSA-O 0 0 233.034 1.359 1 0 BDAFRN CCCN1CCO[C@H](c2cccc(CO)c2)C1 ZINC000028957364 169205151 /nfs/dbraw/zinc/20/51/51/169205151.db2.gz MODGDEGZNGLHBN-AWEZNQCLSA-N 0 0 235.327 1.962 1 0 BDAFRN CCCN1CCO[C@H](c2ccc(O)c(N)c2)C1 ZINC000028957475 169204655 /nfs/dbraw/zinc/20/46/55/169204655.db2.gz HZWYVVALALXEJB-ZDUSSCGKSA-N 0 0 236.315 1.758 1 0 BDAFRN CCC[C@@H](O)C1=C/C(=C\Br)OC1=O ZINC000103299608 169404198 /nfs/dbraw/zinc/40/41/98/169404198.db2.gz WZMTXNVUVMDPPU-HQZHTGGTSA-N 0 0 247.088 1.867 1 0 BDAFRN CCCc1cc(C(=O)OCC)c(C)[nH]c1=O ZINC000084687413 169565474 /nfs/dbraw/zinc/56/54/74/169565474.db2.gz CFVPEHPFFLGFLL-UHFFFAOYSA-N 0 0 223.272 1.813 1 0 BDAFRN CN1[C@@H]2C[C@H]1CN(c1ccc(Cl)nc1)C2 ZINC000040894983 132348980 /nfs/dbraw/zinc/34/89/80/132348980.db2.gz ADHHRRUNCOLIPU-AOOOYVTPSA-N 0 0 223.707 1.628 1 0 BDAFRN CCN(CC)C(=O)C1=CS[C@@H]2CC(=O)N12 ZINC000027520171 169745323 /nfs/dbraw/zinc/74/53/23/169745323.db2.gz IIEMKMZOUUETEZ-SECBINFHSA-N 0 0 226.301 1.001 1 0 BDAFRN CC(C)(C)N1C(=O)C=C(Cl)S1=O ZINC000045288368 166609235 /nfs/dbraw/zinc/60/92/35/166609235.db2.gz XPUSAGLDGBTNOA-UHFFFAOYSA-N 0 0 207.682 1.371 1 0 BDAFRN CC(C)CN1c2nc[nH]c2C(=O)N2C[C@@H](C)N=C21 ZINC000028222044 166963649 /nfs/dbraw/zinc/96/36/49/166963649.db2.gz XVJDRJRQDPUVFW-MRVPVSSYSA-N 0 0 247.302 1.086 1 0 BDAFRN CC1(C)[C@H]2CC[C@@]3(C2)CS(=O)(=O)N2O[C@@]213 ZINC000017218662 168010178 /nfs/dbraw/zinc/01/01/78/168010178.db2.gz FFWFDGNDTZYXOE-KAHWVJTKSA-N 0 0 229.301 1.100 1 0 BDAFRN CC1=CC(=O)N(CCc2ccccc2)[C@@H]1O ZINC000035243612 168092683 /nfs/dbraw/zinc/09/26/83/168092683.db2.gz TXKFEBXITUNXGC-CYBMUJFWSA-N 0 0 217.268 1.336 1 0 BDAFRN CC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1N ZINC000101431318 168132401 /nfs/dbraw/zinc/13/24/01/168132401.db2.gz RGYJBOARWGVZCG-RCOVLWMOSA-N 0 0 244.216 1.392 1 0 BDAFRN CCNc1nc2ccc(F)cc2n2cnnc12 ZINC000026295937 170177652 /nfs/dbraw/zinc/17/76/52/170177652.db2.gz NMEPWMIPMVMUJJ-UHFFFAOYSA-N 0 0 231.234 1.848 1 0 BDAFRN CCOC(=O)[C@@H]1[C@H](C)N1Cc1ccccc1 ZINC000028530593 170260191 /nfs/dbraw/zinc/26/01/91/170260191.db2.gz QTTGHNQPTOLCIM-RJXBTYEGSA-N 0 0 219.284 1.822 1 0 BDAFRN CC[C@@H]1C(=O)N2N=C(C)S[C@H]2N(CC)C1=O ZINC000028767367 171602063 /nfs/dbraw/zinc/60/20/63/171602063.db2.gz QARCRJCMGOTSQQ-XVKPBYJWSA-N 0 0 241.316 1.067 1 0 BDAFRN CN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4 ZINC000027991393 173103869 /nfs/dbraw/zinc/10/38/69/173103869.db2.gz BGDWLXHOUQZPOK-UKRRQHHQSA-N 0 0 245.322 1.939 1 0 BDAFRN CNC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1 ZINC000045321165 173222463 /nfs/dbraw/zinc/22/24/63/173222463.db2.gz FLRRAGKGCLKYTE-LLVKDONJSA-N 0 0 245.282 1.061 1 0 BDAFRN CNC(=S)N[C@@H]1CCCc2ncc(C)cc21 ZINC000169324384 173316581 /nfs/dbraw/zinc/31/65/81/173316581.db2.gz SOGRCVGBYMBFQT-LLVKDONJSA-N 0 0 235.356 1.861 1 0 BDAFRN CO[C@@H]1[C@H](O)CO[C@@H]1/C=C/c1ccccc1 ZINC000007991951 174785046 /nfs/dbraw/zinc/78/50/46/174785046.db2.gz AAXZPFFWKBQSAD-MABIMBCCSA-N 0 0 220.268 1.475 1 0 BDAFRN COc1cc(O)cc(O)c1C(=O)C(C)C ZINC000014593858 175005199 /nfs/dbraw/zinc/00/51/99/175005199.db2.gz BONNBLZTHDEOEP-UHFFFAOYSA-N 0 0 210.229 1.945 1 0 biogenic,in-vitro BDAFRN COc1ccc(OC)c2c(=O)c(O)c[nH]c12 ZINC000005853750 175170012 /nfs/dbraw/zinc/17/00/12/175170012.db2.gz IOCGLBRYFXBXKQ-UHFFFAOYSA-N 0 0 221.212 1.251 1 0 BDAFRN COc1ccc2c(C)cc3nnnn3c2c1 ZINC000002886630 175203798 /nfs/dbraw/zinc/20/37/98/175203798.db2.gz PHQUCNGIIYEFAQ-UHFFFAOYSA-N 0 0 214.228 1.595 3 0 BDAFRN COc1ccc2c(c1)C1=C(CO)C(=O)O[C@@H]1CC2 ZINC000169328363 175206717 /nfs/dbraw/zinc/20/67/17/175206717.db2.gz RAMPWBLHNBHKNV-GFCCVEGCSA-N 0 0 246.262 1.313 1 0 BDAFRN C[C@H]1C(=O)NN=C1c1ccc(-n2ccnc2)cc1 ZINC000100698268 177060504 /nfs/dbraw/zinc/06/05/04/177060504.db2.gz CUUNRMYFRFXWPI-SECBINFHSA-N 0 0 240.266 1.342 1 0 BDAFRN C[C@H]1CNC(=O)c2cc(-c3ccncc3)[nH]c21 ZINC000013979512 177281717 /nfs/dbraw/zinc/28/17/17/177281717.db2.gz MXVPTMSENHIJPB-QMMMGPOBSA-N 0 0 227.267 1.924 1 0 BDAFRN O=C1NC(=O)[C@@H](Cc2ccc3ccccc3c2)N1 ZINC000005777871 560203176 /nfs/dbraw/zinc/20/31/76/560203176.db2.gz CHRJCAZBQNADBP-GFCCVEGCSA-N 0 0 240.262 1.590 1 0 in-vitro BDAFRN O=C1C=C2C=C[C@H]3C[C@]2(O1)[C@H]1CCCCN1O3 ZINC000014654008 560224001 /nfs/dbraw/zinc/22/40/01/560224001.db2.gz CTFXYMMZXWWOFY-DMDPSCGWSA-N 0 0 233.267 1.337 1 0 biogenic,in-vitro BDAFRN Cc1cc2c(c(C)c1CCO)C(=O)[C@@H](C)[C@H]2O ZINC000014682706 571719233 /nfs/dbraw/zinc/71/92/33/571719233.db2.gz QQPCNRKHGFIVLH-TVQRCGJNSA-N 0 0 234.295 1.704 1 0 endogenous,in-man BDAFRN CC[C@@H](C)C(NC(=O)[C@@H]([NH3+])[C@@H](C)CC)C(=O)[O-] ZINC000100387084 574417845 /nfs/dbraw/zinc/41/78/45/574417845.db2.gz OHXHHJOSJWGMNF-YIZRAAEISA-N 0 0 244.335 1.807 1 0 endogenous,in-vitro BDAFRN Cc1cc2nn(-c3ccccc3)c(N)c2c(=O)[nH]1 ZINC000072112368 178305024 /nfs/dbraw/zinc/30/50/24/178305024.db2.gz ILWLTLNPLSNLTB-UHFFFAOYSA-N 0 0 240.266 1.604 1 0 BDAFRN Cc1ccc(CN2CCNC2=C[N+](=O)[O-])cc1 ZINC000103209898 178574445 /nfs/dbraw/zinc/57/44/45/178574445.db2.gz IGFIVHBDCZJCPP-FMIVXFBMSA-N 0 0 233.271 1.476 1 0 BDAFRN CCCC(=O)N1C/C(=C(/C)COC(C)=O)C1=O ZINC000026296236 168536245 /nfs/dbraw/zinc/53/62/45/168536245.db2.gz JYXKANXYXLZERV-CSKARUKUSA-N 0 0 239.271 1.035 1 0 BDAFRN CCCC(=O)O[C@]12C=C[C@@H](O)C[C@H]1OCC2 ZINC000040392664 168569686 /nfs/dbraw/zinc/56/96/86/168569686.db2.gz BLGCXVWHHHCHBY-FOGDFJRCSA-N 0 0 226.272 1.178 1 0 BDAFRN Cc1nn(C)c2sc3c(nc[nH]c3=O)c12 ZINC000063539403 180364987 /nfs/dbraw/zinc/36/49/87/180364987.db2.gz YCVWBBWJVCFSQB-UHFFFAOYSA-N 0 0 220.257 1.180 1 0 BDAFRN CC(=O)Nc1cncc(-c2ccccc2CO)n1 ZINC000061926113 187783873 /nfs/dbraw/zinc/78/38/73/187783873.db2.gz OBSKPIWYJKGYQE-UHFFFAOYSA-N 0 0 243.266 1.594 3 0 BDAFRN CCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(F)cc12 ZINC000034817176 188466790 /nfs/dbraw/zinc/46/67/90/188466790.db2.gz ISIATAOFNKKPPK-NOZJJQNGSA-N 0 0 249.241 1.599 1 0 BDAFRN CCCCC[C@@H]1CCC(=O)N1[C@@H](CC)C(N)=O ZINC000013559032 168740523 /nfs/dbraw/zinc/74/05/23/168740523.db2.gz MEDHVHAEXIVHTF-MNOVXSKESA-N 0 0 240.347 1.822 1 0 BDAFRN O=C1OCC[C@]12CN(Cc1ccccc1)N=N2 ZINC000005850100 182834125 /nfs/dbraw/zinc/83/41/25/182834125.db2.gz SXZUDTSBHCCXQT-LBPRGKRZSA-N 0 0 231.255 1.555 1 0 BDAFRN O=c1c2cccc3cccc(c32)c2n1CCCN=2 ZINC000073402747 182987506 /nfs/dbraw/zinc/98/75/06/182987506.db2.gz BYZPJKNTZZEQMX-UHFFFAOYSA-N 0 0 236.274 1.897 1 0 BDAFRN Oc1ccc(-n2cccc2)cc1C(O)O ZINC000071335428 183266427 /nfs/dbraw/zinc/26/64/27/183266427.db2.gz QLOWHSNJDYHBAL-UHFFFAOYSA-N 0 0 205.213 1.166 1 0 BDAFRN CCCN=C1NC(=Cc2ccccc2)C(=O)N1C ZINC000072110811 169255156 /nfs/dbraw/zinc/25/51/56/169255156.db2.gz HCFGGURFFGSIKM-BENRWUELSA-N 0 0 243.310 1.855 1 0 BDAFRN O=c1cc(N2CCOCC2)oc2c(O)cccc12 ZINC000026675576 132333453 /nfs/dbraw/zinc/33/34/53/132333453.db2.gz FTTLDYBBQXGKRN-UHFFFAOYSA-N 0 0 247.250 1.335 1 0 BDAFRN CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2CC1 ZINC000028711728 166609503 /nfs/dbraw/zinc/60/95/03/166609503.db2.gz XOKZREMICRBSKT-CKIJPRSSSA-N 0 0 233.311 1.982 1 0 BDAFRN CC1=C(C)C(=O)N(Cc2ccccc2N)C1=O ZINC000103212940 168080665 /nfs/dbraw/zinc/08/06/65/168080665.db2.gz HBFLLVGWKKUSHJ-UHFFFAOYSA-N 0 0 230.267 1.474 1 0 BDAFRN CCC(=O)N[C@H]1CC[C@H](NC(=O)CC)CC1 ZINC000101507549 168238270 /nfs/dbraw/zinc/23/82/70/168238270.db2.gz JYEYHPOVODFXLX-AOOOYVTPSA-N 0 0 226.320 1.350 1 0 BDAFRN CCOC(=O)CCn1sc(Cl)cc1=O ZINC000040379518 170212443 /nfs/dbraw/zinc/21/24/43/170212443.db2.gz MCDMLQPEGXHNEI-UHFFFAOYSA-N 0 0 235.692 1.516 1 0 BDAFRN CCOC(=O)[C@@H]1[C@@H](C)N1Cc1ccccc1 ZINC000028530589 170260691 /nfs/dbraw/zinc/26/06/91/170260691.db2.gz QTTGHNQPTOLCIM-RBOJZIDYSA-N 0 0 219.284 1.822 1 0 BDAFRN CCOC(=O)c1ncn2c1NC(=S)CC2 ZINC000029402903 170308755 /nfs/dbraw/zinc/30/87/55/170308755.db2.gz BYAMGAZHXLLVFM-UHFFFAOYSA-N 0 0 225.273 1.203 1 0 BDAFRN CCOC(=O)c1ncn2ccc(=S)[nH]c12 ZINC000029393936 170309186 /nfs/dbraw/zinc/30/91/86/170309186.db2.gz NWXWHFYPQPZCOZ-UHFFFAOYSA-N 0 0 223.257 1.195 1 0 BDAFRN CCc1nnc2c(N)nc3cc(F)ccc3n12 ZINC000026293744 172068038 /nfs/dbraw/zinc/06/80/38/172068038.db2.gz UBCHLWDWSDZNGS-UHFFFAOYSA-N 0 0 231.234 1.561 1 0 BDAFRN CCn1c(=O)n(C)nc1-c1ccccc1 ZINC000005956924 172131119 /nfs/dbraw/zinc/13/11/19/172131119.db2.gz AQAZETUOZLTEMY-UHFFFAOYSA-N 0 0 203.245 1.269 1 0 BDAFRN CCn1c(NC2CCCC2)nc2c1ncnc2N ZINC000040972913 172146759 /nfs/dbraw/zinc/14/67/59/172146759.db2.gz JHZSJUAUTAZKQJ-UHFFFAOYSA-N 0 0 246.318 1.783 1 0 BDAFRN CN1CNc2ncnc(NCc3ccccc3)c21 ZINC000027406848 173180372 /nfs/dbraw/zinc/18/03/72/173180372.db2.gz JTGDRYYAMCGEMS-UHFFFAOYSA-N 0 0 241.298 1.908 1 0 BDAFRN CNC(=S)N1C[C@H](C)C(c2ccccc2)=N1 ZINC000064491900 173315447 /nfs/dbraw/zinc/31/54/47/173315447.db2.gz RGXCROXEFDRUQC-VIFPVBQESA-N 0 0 233.340 1.847 1 0 BDAFRN CNc1ccnc2c1ncn2[C@H]1CC[C@H](CO)O1 ZINC000027329513 173484391 /nfs/dbraw/zinc/48/43/91/173484391.db2.gz FVPRFUDAOUBLTD-PSASIEDQSA-N 0 0 248.286 1.143 1 0 BDAFRN COC(=O)[C@@H]1[C@@H](C)OC(=O)N[C@H]1c1ccccc1 ZINC000007992451 173752668 /nfs/dbraw/zinc/75/26/68/173752668.db2.gz YKGSFWJBAXDIPM-IEBDPFPHSA-N 0 0 249.266 1.645 3 0 BDAFRN COC(=O)c1cc2c3cccnc3n(C)c2cn1 ZINC000028867786 173863606 /nfs/dbraw/zinc/86/36/06/173863606.db2.gz RWUXVPAOAZXOFG-UHFFFAOYSA-N 0 0 241.250 1.908 1 0 BDAFRN COC1=CCCN(NC(=O)c2ccccc2)C1 ZINC000026015307 174014595 /nfs/dbraw/zinc/01/45/95/174014595.db2.gz GHFYYFRPDXCMTF-UHFFFAOYSA-N 0 0 232.283 1.567 1 0 BDAFRN COc1cc(C(=O)[O-])c(OC)cc1C[C@H](C)[NH3+] ZINC000025983761 174949379 /nfs/dbraw/zinc/94/93/79/174949379.db2.gz FRWTXPXOPHGXDE-ZETCQYMHSA-N 0 0 239.271 1.292 1 0 BDAFRN COc1ccc(N2C(=O)OC(C)(C)C2=O)cc1 ZINC000084654102 175139596 /nfs/dbraw/zinc/13/95/96/175139596.db2.gz PXBWMQBSKYVHOR-UHFFFAOYSA-N 0 0 235.239 1.957 1 0 BDAFRN COc1ccc([C@H]2C[C@]23NC(=O)N(C)C3=O)cc1 ZINC000064475077 175198093 /nfs/dbraw/zinc/19/80/93/175198093.db2.gz ZRCQPLOSTVNRRD-MFKMUULPSA-N 0 0 246.266 1.103 1 0 BDAFRN COc1cccc(N(C)Cc2cc(=O)[nH][nH]2)c1 ZINC000095581575 175274864 /nfs/dbraw/zinc/27/48/64/175274864.db2.gz IZFJTTXEPVDPPH-UHFFFAOYSA-N 0 0 233.271 1.760 1 0 BDAFRN COc1cccc(OC[C@@H](C)NC(C)=O)c1 ZINC000058581943 175284376 /nfs/dbraw/zinc/28/43/76/175284376.db2.gz BRRIQEQFTZEKLI-SECBINFHSA-N 0 0 223.272 1.599 1 0 BDAFRN COc1cccc2c1OCC(=O)N1N=C(C)C[C@@H]21 ZINC000095582187 175303874 /nfs/dbraw/zinc/30/38/74/175303874.db2.gz BOSKSAXLPWCOTQ-JTQLQIEISA-N 0 0 246.266 1.737 1 0 BDAFRN COc1cccc2c1[C@@]1(O)[C@@H]2CCC[C@H]1O ZINC000001634674 175305556 /nfs/dbraw/zinc/30/55/56/175305556.db2.gz ZTZRASRNJZCADA-IRUJWGPZSA-N 0 0 220.268 1.525 1 0 BDAFRN COc1nc(Cl)nc(C)c1CCF ZINC000049070275 175392566 /nfs/dbraw/zinc/39/25/66/175392566.db2.gz ONZKHZKCSRAVFA-UHFFFAOYSA-N 0 0 204.632 1.959 1 0 BDAFRN C[C@H](O)Cn1cnc2c1c1ccccc1nc2N ZINC000028521841 177003076 /nfs/dbraw/zinc/00/30/76/177003076.db2.gz IGQBRFYUGGWUBH-QMMMGPOBSA-N 0 0 242.282 1.548 1 0 BDAFRN C[C@H]1CC(=O)[C@H]2CCCC[C@@H]2S1(=O)=O ZINC000004011920 177063160 /nfs/dbraw/zinc/06/31/60/177063160.db2.gz 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