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@H]2C[C@H](C(=O)[O-])C[N@H+]2C)cc1 ZINC000212865744 359884695 /nfs/dbraw/zinc/88/46/95/359884695.db2.gz MIBYUTCDAARHRQ-CMPLNLGQSA-N 0 1 235.283 1.773 2 0 BDAFMN CCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224153 170004438 /nfs/dbraw/zinc/00/44/38/170004438.db2.gz PMWUJURPEGHBKV-TZMCWYRMSA-N 0 1 233.311 1.580 1 0 BDAFMN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1C ZINC000103346128 170179267 /nfs/dbraw/zinc/17/92/67/170179267.db2.gz FLFMIECXSCVSCM-NHMFUHOKSA-N 0 1 214.290 1.530 1 0 BDAFMN CCOC(=O)CC(F)(F)C(=O)c1[nH]cnc1C ZINC000013861265 170198203 /nfs/dbraw/zinc/19/82/03/170198203.db2.gz FXEMEAFXRRMQSX-UHFFFAOYSA-N 0 1 246.213 1.489 1 0 BDAFMN CN1C[C@H]2ON=C(Cc3ccccc3)[C@@H]2C1 ZINC000073162906 173199772 /nfs/dbraw/zinc/19/97/72/173199772.db2.gz ZECZRVNWNGEBDL-WCQYABFASA-N 0 1 216.284 1.546 1 0 BDAFMN CN1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nc1 ZINC000028708876 173200550 /nfs/dbraw/zinc/20/05/50/173200550.db2.gz XJLJVFDYHOFEDC-NXEZZACHSA-N 0 1 223.707 1.628 1 0 BDAFMN COc1ccc2c(c1)O[C@H]([C@@H]1CCC[N@H+]1C)CO2 ZINC000073163174 175213842 /nfs/dbraw/zinc/21/38/42/175213842.db2.gz QYXYFSOIXBSHGY-FZMZJTMJSA-N 0 1 249.310 1.929 1 0 BDAFMN O[C@@]1(C(F)(F)F)OCCN=C1C(F)(F)F ZINC000005848250 183215046 /nfs/dbraw/zinc/21/50/46/183215046.db2.gz SMFZFARVMLAUFM-SCSAIBSYSA-N 0 1 237.099 1.271 1 0 BDAFMN CN(C)C(=O)OC1=C[C@H]2CC[C@@H](C1)N2C ZINC000031905013 172382914 /nfs/dbraw/zinc/38/29/14/172382914.db2.gz RTYZIDURQOZQMO-BDAKNGLRSA-N 0 1 210.277 1.435 1 0 BDAFMN COc1cc2occc(O)c-2c(=O)c1OC ZINC000072109279 175029010 /nfs/dbraw/zinc/02/90/10/175029010.db2.gz YZBKMZJFKYGNON-UHFFFAOYSA-N 0 1 222.196 1.516 1 0 in-vitro BDAFMN CC(C)CC(=O)O[C@@H]1C[C@@H]2C[C@@H](O)[C@H](C1)[N@H+]2C ZINC000004098917 560196240 /nfs/dbraw/zinc/19/62/40/560196240.db2.gz APLLVFVOTXZBFO-WISYIIOYSA-N 0 1 241.331 1.172 1 0 in-vitro BDAFMN [NH3+]C1CCC(C[C@@H](C(=O)[O-])c2cnc[nH]2)CC1 ZINC000026248994 181341349 /nfs/dbraw/zinc/34/13/49/181341349.db2.gz QDWZLLMKOBKAAN-UDNWOFFPSA-N 0 1 237.303 1.486 1 0 BDAFMN CN1CCN(c2cnc3ccccc3c2)CC1 ZINC000039270834 132346763 /nfs/dbraw/zinc/34/67/63/132346763.db2.gz RSUDGRCQQXSDOO-UHFFFAOYSA-N 0 1 227.311 1.987 1 0 BDAFMN CN1C[C@@H]2ON=C(Cc3ccccc3)[C@@H]2C1 ZINC000169356878 173198756 /nfs/dbraw/zinc/19/87/56/173198756.db2.gz ZECZRVNWNGEBDL-AAEUAGOBSA-N 0 1 216.284 1.546 1 0 BDAFMN COc1cc2oc(C)cc(O)c-2c(=O)c1OC ZINC000014814600 175029284 /nfs/dbraw/zinc/02/92/84/175029284.db2.gz PJCFJNHVNWMRPD-UHFFFAOYSA-N 0 1 236.223 1.824 1 0 biogenic,in-vitro BDAFMN COc1ccc(C2=NO[C@H]3CN(C)C[C@@H]23)cc1 ZINC000169358343 175085646 /nfs/dbraw/zinc/08/56/46/175085646.db2.gz QSEQTQWKHYQGKG-NEPJUHHUSA-N 0 1 232.283 1.360 1 0 BDAFMN COc1ccc(C2=NO[C@H]3CN(C)C[C@H]23)cc1 ZINC000195503659 175085677 /nfs/dbraw/zinc/08/56/77/175085677.db2.gz QSEQTQWKHYQGKG-RYUDHWBXSA-N 0 1 232.283 1.360 1 0 BDAFMN CC1(C)NC(=N)NC(=[NH2+])N1c1ccc([S-])cc1 ZINC000013740744 534962403 /nfs/dbraw/zinc/96/24/03/534962403.db2.gz KQDGGWAGKKICKP-UHFFFAOYSA-N 0 1 249.343 1.161 1 0 BDAFMN CC(C)(C[NH3+])CC[C@H](C(=O)[O-])c1cnc[nH]1 ZINC000026270175 187255225 /nfs/dbraw/zinc/25/52/25/187255225.db2.gz HNCZMIXMYAMRQL-QMMMGPOBSA-N 0 1 225.292 1.343 1 0 BDAFMN O=c1ncnc2n(Cc3ccccc3)[nH]cc1-2 ZINC000100493887 183011530 /nfs/dbraw/zinc/01/15/30/183011530.db2.gz FIGPHRHREHSCRO-UHFFFAOYSA-N 0 1 226.239 1.120 3 0 BDAFMN CCCCn1ncc(C2=CCCN(C)C2)n1 ZINC000013739811 169039296 /nfs/dbraw/zinc/03/92/96/169039296.db2.gz HEKVOINWLJKTDK-UHFFFAOYSA-N 0 1 220.320 1.797 1 0 BDAFMN O[C@]1(C(F)(F)F)OCCN=C1C(F)(F)F ZINC000001656952 183250447 /nfs/dbraw/zinc/25/04/47/183250447.db2.gz SMFZFARVMLAUFM-BYPYZUCNSA-N 0 1 237.099 1.271 1 0 BDAFMN CCCN1CCN(c2nc3cnccc3o2)CC1 ZINC000038308816 169205143 /nfs/dbraw/zinc/20/51/43/169205143.db2.gz LETRVEICZLOSLJ-UHFFFAOYSA-N 0 1 246.314 1.755 1 0 BDAFMN CCCN(c1ccncc1)n1cccn1 ZINC000000010546 169183892 /nfs/dbraw/zinc/18/38/92/169183892.db2.gz KPCMUYPKRVQGGR-UHFFFAOYSA-N 0 1 202.261 1.958 1 0 BDAFMN CCCOc1cc(C)c(NC(=O)CN)c(C)c1 ZINC000169315376 169314993 /nfs/dbraw/zinc/31/49/93/169314993.db2.gz GJVNBUIMVBOHOX-UHFFFAOYSA-N 0 1 236.315 1.989 1 0 BDAFMN CN1CCN(c2nccn3cccc23)CC1 ZINC000027437892 132333847 /nfs/dbraw/zinc/33/38/47/132333847.db2.gz LWYUEXBPNMGSFR-UHFFFAOYSA-N 0 1 216.288 1.086 1 0 BDAFMN CC(=O)c1cncc(OC[C@@H]2CCCN2C)c1 ZINC000026567902 187255423 /nfs/dbraw/zinc/25/54/23/187255423.db2.gz KWZANFNQJLETTK-LBPRGKRZSA-N 0 1 234.299 1.757 1 0 BDAFMN [O-]c1ccc([C@@H](O)C[NH2+]C2CC2)cc1Cl ZINC000033824061 187257257 /nfs/dbraw/zinc/25/72/57/187257257.db2.gz LCXGCEMXCMZRML-NSHDSACASA-N 0 1 227.691 1.831 1 0 BDAFMN CC[C@@]12CC[N@@H+](C)[C@@H](Cc3ccc(O)cc31)[C@H]2O ZINC000169342344 171218143 /nfs/dbraw/zinc/21/81/43/171218143.db2.gz MVXWOOAVKIOYLC-RRFJBIMHSA-N 0 1 247.338 1.661 1 0 BDAFMN CN(C)C(=O)OC1=C[C@@H]2CC[C@H](C1)N2C ZINC000031905014 172381848 /nfs/dbraw/zinc/38/18/48/172381848.db2.gz RTYZIDURQOZQMO-DTWKUNHWSA-N 0 1 210.277 1.435 1 0 BDAFMN COC(OC)[C@H]1NCCc2c3ccccc3[nH]c21 ZINC000095555943 173965882 /nfs/dbraw/zinc/96/58/82/173965882.db2.gz NVAPGAJJSRJIFL-ZDUSSCGKSA-N 0 1 246.310 1.974 1 0 BDAFMN Cc1cccc2cc(C(=O)N3CCNCC3)[nH]c21 ZINC000082244748 179226363 /nfs/dbraw/zinc/22/63/63/179226363.db2.gz WHUXRWYEPWXOOS-UHFFFAOYSA-N 0 1 243.310 1.522 1 0 BDAFMN CCC[C@@H]([NH3+])[P@](=O)([O-])[C@@H]([NH3+])CC(C)C ZINC000028702319 169393125 /nfs/dbraw/zinc/39/31/25/169393125.db2.gz RHYGDUQKJLPPJG-DTWKUNHWSA-N 0 1 222.269 1.673 1 0 BDAFMN O=C([O-])[C@H]1[NH2+]Cc2nc[nH]c2[C@@H]1c1ccccc1 ZINC000013831346 187251109 /nfs/dbraw/zinc/25/11/09/187251109.db2.gz DRTXKNCPMBPOMZ-JQWIXIFHSA-N 0 1 243.266 1.098 1 0 BDAFMN C[P@](=O)([O-])c1ccc2c(N)[nH+]ccc2c1 ZINC000028391222 187255516 /nfs/dbraw/zinc/25/55/16/187255516.db2.gz MINMGWKCMNLKCV-UHFFFAOYSA-N 0 1 222.184 1.343 1 0 BDAFMN OCNc1ncnc2[nH]c(-c3ccccc3)nc21 ZINC000058583305 183103168 /nfs/dbraw/zinc/10/31/68/183103168.db2.gz COQIWZHEWUDVES-UHFFFAOYSA-N 0 1 241.254 1.382 1 0 BDAFMN CCCCn1nnc(C2=CCCN(C)C2)n1 ZINC000013739815 169039165 /nfs/dbraw/zinc/03/91/65/169039165.db2.gz QCVKLQQFEXUBOZ-UHFFFAOYSA-N 0 1 221.308 1.192 1 0 BDAFMN CC(=C[C@@H](C)Nc1ncnc2[nH]cnc21)CO ZINC000014593973 187243076 /nfs/dbraw/zinc/24/30/76/187243076.db2.gz VSWAGMJYHDOWMI-HOOMWESVSA-N 0 1 233.275 1.092 1 0 BDAFMN NC(=O)[C@H]1NCCc2c3cc(Cl)ccc3[nH]c21 ZINC000013677640 181284564 /nfs/dbraw/zinc/28/45/64/181284564.db2.gz QAJYVLWOFDPDMP-NSHDSACASA-N 0 1 249.701 1.493 1 0 BDAFMN O=c1oc(Nc2nnc[nH]2)nc2ccccc21 ZINC000013779185 183012495 /nfs/dbraw/zinc/01/24/95/183012495.db2.gz XJSCZAYNFUZFPP-UHFFFAOYSA-N 0 1 229.199 1.050 1 0 BDAFMN CCn1c2ccncc2nc1C1=CCNC=C1 ZINC000028397598 172141642 /nfs/dbraw/zinc/14/16/42/172141642.db2.gz BZMKQEIOIVXIPJ-UHFFFAOYSA-N 0 1 226.283 1.952 1 0 BDAFMN Cc1cccc2oc(N3CCN(C)CC3)nc21 ZINC000013780580 179233363 /nfs/dbraw/zinc/23/33/63/179233363.db2.gz UKLYYIGLGDTEER-UHFFFAOYSA-N 0 1 231.299 1.888 1 0 BDAFMN CC(C)NC(=S)NCCCc1cnc[nH]1 ZINC000013741794 167092583 /nfs/dbraw/zinc/09/25/83/167092583.db2.gz IBEDDWFKTGPOKV-UHFFFAOYSA-N 0 1 226.349 1.215 1 0 BDAFMN CC(=O)Nc1coc2c(C)c(O)ccc2c1=O ZINC000045336026 187434417 /nfs/dbraw/zinc/43/44/17/187434417.db2.gz IXZRIKSEQIMGSI-UHFFFAOYSA-N 0 1 233.223 1.765 1 0 BDAFMN Cc1cc(=NOc2ccccc2)n2nc[nH]c2n1 ZINC000071295655 188130706 /nfs/dbraw/zinc/13/07/06/188130706.db2.gz WEPBGXVZVCLJHO-UHFFFAOYSA-N 0 1 241.254 1.839 1 0 BDAFMN Oc1cc[nH]c2c(Cl)c3nnnc3cc12 ZINC000073239739 183305363 /nfs/dbraw/zinc/30/53/63/183305363.db2.gz RVLBWLSHOMMTMN-UHFFFAOYSA-N 0 1 220.619 1.865 1 0 BDAFMN CN1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nn1 ZINC000027319748 173200312 /nfs/dbraw/zinc/20/03/12/173200312.db2.gz WKMLUGOFDWMYKZ-HTQZYQBOSA-N 0 1 224.695 1.023 1 0 BDAFMN CNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 ZINC000101111643 173322052 /nfs/dbraw/zinc/32/20/52/173322052.db2.gz VLAWGFXVZJGSQT-APPZFPTMSA-N 0 1 244.216 1.263 1 0 BDAFMN COc1ccc(C2=NO[C@@H]3CN(C)C[C@@H]23)cc1 ZINC000073170185 175085653 /nfs/dbraw/zinc/08/56/53/175085653.db2.gz QSEQTQWKHYQGKG-VXGBXAGGSA-N 0 1 232.283 1.360 1 0 BDAFMN NC(=O)c1cccc2nc(-c3ccccn3)[nH]c21 ZINC000028352338 188109870 /nfs/dbraw/zinc/10/98/70/188109870.db2.gz YVTBJONQSRJWKG-UHFFFAOYSA-N 0 1 238.250 1.724 1 0 BDAFMN N=C(NCc1cccnc1)c1ccccn1 ZINC000095595719 181198744 /nfs/dbraw/zinc/19/87/44/181198744.db2.gz OBJNEORDYHEMDE-UHFFFAOYSA-N 0 1 212.256 1.592 1 0 BDAFMN c1ncn2c1cccc2CCCCc1nn[nH]n1 ZINC000029412827 183336405 /nfs/dbraw/zinc/33/64/05/183336405.db2.gz SKXJCZQOJWCMPK-UHFFFAOYSA-N 0 1 242.286 1.413 1 0 BDAFMN C[N@H+]1C[C@H]2ON=C(c3ccc(C(=O)[O-])cc3)[C@@H]2C1 ZINC000073196941 173200555 /nfs/dbraw/zinc/20/05/55/173200555.db2.gz AXCIGOIFMLKPAD-GHMZBOCLSA-N 0 1 246.266 1.049 1 0 BDAFMN Cc1cc(=O)[nH]c(N2N=C3CCCCC3C2=O)n1 ZINC000101709579 178201896 /nfs/dbraw/zinc/20/18/96/178201896.db2.gz NPHLOKKMWDQHKG-UHFFFAOYSA-N 0 1 246.270 1.261 1 0 BDAFMN O=C([O-])[C@H]1[NH2+]Cc2nc[nH]c2[C@H]1c1ccccc1 ZINC000013831348 188106314 /nfs/dbraw/zinc/10/63/14/188106314.db2.gz DRTXKNCPMBPOMZ-PWSUYJOCSA-N 0 1 243.266 1.098 1 0 BDAFMN CC1=c2c(=O)[nH]c3ccccc3c2=NC(=O)NN1 ZINC000064573222 188129803 /nfs/dbraw/zinc/12/98/03/188129803.db2.gz URKFEFUSNAQRQI-UHFFFAOYSA-N 0 1 242.238 1.387 1 0 BDAFMN CC(=O)C1=C(O)[C@H](C(C)=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 ZINC000195469437 188175945 /nfs/dbraw/zinc/17/59/45/188175945.db2.gz YHMPNGRXPJYGHK-LREJFELKSA-N 0 1 232.279 1.418 1 0 BDAFMN CC(=O)[C@H]1C(=O)C(=C(C)O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]12 ZINC000195469437 188175947 /nfs/dbraw/zinc/17/59/47/188175947.db2.gz YHMPNGRXPJYGHK-LREJFELKSA-N 0 1 232.279 1.418 1 0 BDAFMN O=C1c2cc(Cl)ccc2C[C@@H]2CNCCN12 ZINC000096907548 182843162 /nfs/dbraw/zinc/84/31/62/182843162.db2.gz UMHOHNRDOOBXDJ-SNVBAGLBSA-N 0 1 236.702 1.310 1 0 BDAFMN CN1CCN(c2cc3ccccc3cn2)CC1 ZINC000039374818 132346618 /nfs/dbraw/zinc/34/66/18/132346618.db2.gz CFMSRRKPZHTMEX-UHFFFAOYSA-N 0 1 227.311 1.987 1 0 BDAFMN C[N@@H+]1CCc2[nH]c3ccc(CC(=O)[O-])cc3c2C1 ZINC000026440339 173166412 /nfs/dbraw/zinc/16/64/12/173166412.db2.gz BIMGGWKMZPDVQP-UHFFFAOYSA-N 0 1 244.294 1.783 1 0 BDAFMN C[N@H+]1CCc2[nH]c3ccc(CC(=O)[O-])cc3c2C1 ZINC000026440339 173166415 /nfs/dbraw/zinc/16/64/15/173166415.db2.gz BIMGGWKMZPDVQP-UHFFFAOYSA-N 0 1 244.294 1.783 1 0 BDAFMN CN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1 ZINC000000025854 173190437 /nfs/dbraw/zinc/19/04/37/173190437.db2.gz WKMLUGOFDWMYKZ-YUMQZZPRSA-N 0 1 224.695 1.023 1 0 BDAFMN CNCc1nc(-c2cn(C)c3ccccc23)no1 ZINC000000012011 173395224 /nfs/dbraw/zinc/39/52/24/173395224.db2.gz YWQWQCWFRBTDBK-UHFFFAOYSA-N 0 1 242.282 1.948 1 0 BDAFMN CC(=O)Nc1cccc(N2CCN(C)CC2)c1 ZINC000013470065 534754026 /nfs/dbraw/zinc/75/40/26/534754026.db2.gz OMLAXTKEVYDHJS-UHFFFAOYSA-N 0 1 233.315 1.397 1 0 BDAFMN Cc1cc2nn(CC3=NCCN3)nc2cc1C ZINC000073198506 178305159 /nfs/dbraw/zinc/30/51/59/178305159.db2.gz KFMOAICELCSKSM-UHFFFAOYSA-N 0 1 229.287 1.050 1 0 BDAFMN CCOC(=O)[C@]12CC1=C(O)c1ccccc1O2 ZINC000027865152 170286420 /nfs/dbraw/zinc/28/64/20/170286420.db2.gz UDMONXOOWZPMPS-ZANVPECISA-N 0 1 232.235 1.584 1 0 BDAFMN COc1ccc(C(=O)N2C(=O)OC(C)C2=O)cc1 ZINC000084653792 175054568 /nfs/dbraw/zinc/05/45/68/175054568.db2.gz XAMXLRWOUGYJOD-ZETCQYMHSA-N 0 1 249.222 1.203 1 0 BDAFMN COc1cccc(-c2nc3no[nH]c-3nc2=O)c1 ZINC000026851507 175237378 /nfs/dbraw/zinc/23/73/78/175237378.db2.gz UTWVOMNJJILUBD-UHFFFAOYSA-N 0 1 244.210 1.394 1 0 BDAFMN O=c1nc2[nH]onc-2nc1-c1cccc(F)c1 ZINC000026838315 188110453 /nfs/dbraw/zinc/11/04/53/188110453.db2.gz ARIUEUFAWPJWQT-UHFFFAOYSA-N 0 1 232.174 1.525 1 0 BDAFMN N=C1OCCN1Cc1ccc(Cl)nc1 ZINC000003993741 181207677 /nfs/dbraw/zinc/20/76/77/181207677.db2.gz SQFNSAVOYBZNRJ-UHFFFAOYSA-N 0 1 211.652 1.502 1 0 BDAFMN COc1cccc([C@H]2C[C@H](C(=O)[O-])C[N@H+]2C)c1 ZINC000212865419 359884720 /nfs/dbraw/zinc/88/47/20/359884720.db2.gz QBOAUOXFAOEXNM-CMPLNLGQSA-N 0 1 235.283 1.773 2 0 BDAFMN [O-][n+]1nnc2c1cc1ccc[nH]c1c2Cl 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/nfs/dbraw/zinc/01/95/92/175019592.db2.gz GKPRHOAFIWRSGA-UHFFFAOYSA-N 0 1 235.239 1.261 1 0 BDAFMN COc1cc(=O)c2c(O)cc(C)oc-2c1OC ZINC000014814608 560226526 /nfs/dbraw/zinc/22/65/26/560226526.db2.gz ORWCVNGFNATXCY-UHFFFAOYSA-N 0 1 236.223 1.824 1 0 biogenic,in-vitro BDAFMN CNC1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 ZINC000101111637 173321672 /nfs/dbraw/zinc/32/16/72/173321672.db2.gz VLAWGFXVZJGSQT-CBAPKCEASA-N 0 1 244.216 1.263 1 0 BDAFMN Cc1ccc(-c2n[nH]c3ncnc(N)c32)cc1O ZINC000008581893 178331261 /nfs/dbraw/zinc/33/12/61/178331261.db2.gz ZTWYTYUOHYGWSG-UHFFFAOYSA-N 0 1 241.254 1.616 1 0 BDAFMN Cc1ccc(-c2n[n-]c3nc[nH+]c(N)c32)cc1O ZINC000008581893 178331263 /nfs/dbraw/zinc/33/12/63/178331263.db2.gz ZTWYTYUOHYGWSG-UHFFFAOYSA-N 0 1 241.254 1.616 1 0 BDAFMN O=C1NC(=O)C(=Cc2c[nH]c3ncccc23)N1 ZINC000064560465 182790050 /nfs/dbraw/zinc/79/00/50/182790050.db2.gz NUTGDFQXTBGPLK-YWEYNIOJSA-N 0 1 228.211 1.584 1 0 BDAFMN O=c1c2n[nH]nc2oc2cc(O)ccc21 ZINC000101471206 183279100 /nfs/dbraw/zinc/27/91/00/183279100.db2.gz YQVKVNVMJDICSX-UHFFFAOYSA-N 0 1 203.157 1.134 1 0 BDAFMN CC(=O)Oc1cccc(N2CCN(C)CC2)c1 ZINC000013470062 132321728 /nfs/dbraw/zinc/32/17/28/132321728.db2.gz KCTBXTWPCAGUTQ-UHFFFAOYSA-N 0 1 234.299 1.364 1 0 BDAFMN CN1CC[C@H]1COc1ccc(Cl)nn1 ZINC000026660648 173158822 /nfs/dbraw/zinc/15/88/22/173158822.db2.gz OGRVDTQYNJUNCB-ZETCQYMHSA-N 0 1 213.668 1.213 1 0 BDAFMN COc1ccc(C(=O)N2C(=O)OC(C)C2=O)cc1 ZINC000084653791 175054476 /nfs/dbraw/zinc/05/44/76/175054476.db2.gz XAMXLRWOUGYJOD-SSDOTTSWSA-N 0 1 249.222 1.203 1 0 BDAFMN COc1cccc2c1CCc1nc(N)nc(N)c1-2 ZINC000032062531 175303463 /nfs/dbraw/zinc/30/34/63/175303463.db2.gz DVILESGKDWDVHA-UHFFFAOYSA-N 0 1 242.282 1.415 1 0 BDAFMN Oc1ccc2c(c1)N=C1[C@H](O)CCN1C2 ZINC000085541569 560071405 /nfs/dbraw/zinc/07/14/05/560071405.db2.gz LUOCZSSCKBGSBD-SNVBAGLBSA-N 0 1 204.229 1.002 1 0 biogenic,in-vitro BDAFMN