smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1O ZINC000083236734 187266912 /nfs/dbraw/zinc/26/69/12/187266912.db2.gz FSTKATSQERJULM-WCBMZHEXSA-N 0 1 239.296 1.489 10 10 BDCEMN CC(C)(CO)[NH2+]Cc1c([O-])cccc1Cl ZINC000083662485 187285966 /nfs/dbraw/zinc/28/59/66/187285966.db2.gz CJORJINNMXASBF-UHFFFAOYSA-N 0 1 229.707 1.906 10 10 BDCEMN Oc1ccc(CNCc2cn[nH]c2)cc1O ZINC000038005661 183270558 /nfs/dbraw/zinc/27/05/58/183270558.db2.gz IPNLLSMSIDIHGP-UHFFFAOYSA-N 0 1 219.244 1.111 10 10 BDCEMN Oc1ccc(CNCc2cccnc2)cc1O ZINC000004677040 183270903 /nfs/dbraw/zinc/27/09/03/183270903.db2.gz YLKDMXADEWXPIY-UHFFFAOYSA-N 0 1 230.267 1.783 10 10 BDCEMN CC(=O)[C@@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204411 383945950 /nfs/dbraw/zinc/94/59/50/383945950.db2.gz SNJUCRWMABLWGU-SNVBAGLBSA-N 0 1 204.229 1.462 10 10 BDCEMN C[C@@H](O)[C@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204353 383946737 /nfs/dbraw/zinc/94/67/37/383946737.db2.gz MAICYBKZWPYRAX-LDWIPMOCSA-N 0 1 206.245 1.254 10 10 BDCEMN CC1CCN(c2ccc3c(c2)NC(=O)[C@@H]3N)CC1 ZINC000036193500 132340825 /nfs/dbraw/zinc/34/08/25/132340825.db2.gz JWUZJDYKKAMIGP-CYBMUJFWSA-N 0 1 245.326 1.875 10 10 BDCEMN CCN(CC)c1ccc2c(c1)NC(=O)[C@H]2N ZINC000102452208 169804813 /nfs/dbraw/zinc/80/48/13/169804813.db2.gz LRADXIAJYPSOKZ-NSHDSACASA-N 0 1 219.288 1.485 10 10 BDCEMN CC[C@@H]1CN(CCc2ccc(N)cc2)CCO1 ZINC000036768902 171083079 /nfs/dbraw/zinc/08/30/79/171083079.db2.gz AGSGSBAASIFIIL-CQSZACIVSA-N 0 1 234.343 1.922 10 10 BDCEMN N#[N+]C=C([O-])[C@H]1CCc2cc(O)ccc2C1 ZINC000584657424 358309396 /nfs/dbraw/zinc/30/93/96/358309396.db2.gz AJAZPOUGWFDSBC-JTQLQIEISA-N 0 1 216.240 1.367 10 10 BDCEMN CCCN(C)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000102453850 169088016 /nfs/dbraw/zinc/08/80/16/169088016.db2.gz JVLOKEAZLLLMEX-LLVKDONJSA-N 0 1 219.288 1.485 10 10 BDCEMN Oc1ccc(CNCc2nccs2)c(O)c1 ZINC000041011594 183270304 /nfs/dbraw/zinc/27/03/04/183270304.db2.gz IWAJVVYEPKJOLW-UHFFFAOYSA-N 0 1 236.296 1.844 10 10 BDCEMN C[C@H](O)[C@@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204354 177006665 /nfs/dbraw/zinc/00/66/65/177006665.db2.gz MAICYBKZWPYRAX-QUBYGPBYSA-N 0 1 206.245 1.254 10 10 BDCEMN Cc1cccc(CN[C@H](C)c2cn(C)nn2)c1O ZINC000720593776 712856393 /nfs/dbraw/zinc/85/63/93/712856393.db2.gz BQHRSSRNPDPJGG-SNVBAGLBSA-N 0 1 246.314 1.680 10 10 BDCEMN Nc1ccc(Cc2nc(C3CC3)n[nH]2)cc1 ZINC000041058760 361220179 /nfs/dbraw/zinc/22/01/79/361220179.db2.gz ZOOHSVICIRURIU-UHFFFAOYSA-N 0 1 214.272 1.855 10 10 BDCEMN Nc1ccc(Cc2n[nH]c(C3CC3)n2)cc1 ZINC000041058760 361220184 /nfs/dbraw/zinc/22/01/84/361220184.db2.gz ZOOHSVICIRURIU-UHFFFAOYSA-N 0 1 214.272 1.855 10 10 BDCEMN c1[nH]nnc1[C@@H]1CNc2ccccc2N1 ZINC000616690879 369113750 /nfs/dbraw/zinc/11/37/50/369113750.db2.gz UKUNUDBPHQDKHS-VIFPVBQESA-N 0 1 201.233 1.383 10 10 BDCEMN CCCN(CC)c1ccc2c(c1)NC(=O)[C@H]2N ZINC000036194600 169133056 /nfs/dbraw/zinc/13/30/56/169133056.db2.gz PUTPNQJXINQXGP-LBPRGKRZSA-N 0 1 233.315 1.875 10 10 BDCEMN C[NH2+][C@@H](CO)c1ccc2[nH]ccc2c1[O-] ZINC000089204324 383946868 /nfs/dbraw/zinc/94/68/68/383946868.db2.gz OGVKBGIPWAUAFX-JTQLQIEISA-N 0 1 206.245 1.126 10 10 BDCEMN Cc1[nH]n(-c2ccc(N)cc2)c(=O)c1C ZINC000005141763 168134311 /nfs/dbraw/zinc/13/43/11/168134311.db2.gz UOCOWPDBMOCDPI-ZETCQYMHSA-N 0 1 203.245 1.627 10 10 BDCEMN CCN[C@H]1c2ccc(N3CCCC3)cc2NC1=O ZINC000036193526 170149460 /nfs/dbraw/zinc/14/94/60/170149460.db2.gz VVRSXEHLOGCSPL-ZDUSSCGKSA-N 0 1 245.326 1.890 10 10 BDCEMN CC[C@H](C)N[C@@H](C(N)=O)c1ccc(O)c(O)c1 ZINC000038064841 171345172 /nfs/dbraw/zinc/34/51/72/171345172.db2.gz YXMMOTHKHBSFLW-WRWORJQWSA-N 0 1 238.287 1.012 10 10 BDCEMN COCc1cc(=O)n(-c2ccc(N)cc2)[nH]1 ZINC000051699828 174116819 /nfs/dbraw/zinc/11/68/19/174116819.db2.gz DOWMFBPIUKIFOE-UHFFFAOYSA-N 0 1 219.244 1.008 10 10 BDCEMN C[C@H]1CCCN1c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000037911155 177111472 /nfs/dbraw/zinc/11/14/72/177111472.db2.gz QJXPOQTUQVCOEP-QPUJVOFHSA-N 0 1 231.299 1.627 10 10 BDCEMN CC[N@H+](CC(=O)[O-])Cc1cc(F)cc(F)c1O ZINC000708076081 977414092 /nfs/dbraw/zinc/41/40/92/977414092.db2.gz RMTSFPLYMGRHTO-UHFFFAOYSA-N 0 1 245.225 1.577 10 10 BDCEMN CC[N@@H+](CC(=O)[O-])Cc1cc(F)cc(F)c1O ZINC000708076081 977414097 /nfs/dbraw/zinc/41/40/97/977414097.db2.gz RMTSFPLYMGRHTO-UHFFFAOYSA-N 0 1 245.225 1.577 10 10 BDCEMN Cc1cc([O-])c([C@H]([NH3+])CO)cc1Cl ZINC000072197921 178196565 /nfs/dbraw/zinc/19/65/65/178196565.db2.gz MVHQDROAOKMHFH-MRVPVSSYSA-N 0 1 201.653 1.346 10 10 BDCEMN Cc1cccc(O)c1[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000083236716 179161997 /nfs/dbraw/zinc/16/19/97/179161997.db2.gz UUTAWQLYOPMUQN-OIBJUYFYSA-N 0 1 239.296 1.489 10 10 BDCEMN Cc1cccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1O ZINC000083236739 179205693 /nfs/dbraw/zinc/20/56/93/179205693.db2.gz FSTKATSQERJULM-SCZZXKLOSA-N 0 1 239.296 1.489 10 10 BDCEMN CCCN(CC)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000102453760 169133689 /nfs/dbraw/zinc/13/36/89/169133689.db2.gz PUTPNQJXINQXGP-GFCCVEGCSA-N 0 1 233.315 1.875 10 10 BDCEMN O=Cc1ccc(O)c(O)c1C(F)(F)F ZINC000039096450 384104445 /nfs/dbraw/zinc/10/44/45/384104445.db2.gz TXWRCLYQXNTTSW-UHFFFAOYSA-N 0 1 206.119 1.929 10 10 BDCEMN O=Cc1ccc(O)c(O)c1Br ZINC000039398257 384113890 /nfs/dbraw/zinc/11/38/90/384113890.db2.gz QVOCITAVBWSYRN-UHFFFAOYSA-N 0 1 217.018 1.673 10 10 BDCEMN CC(C)NC(=O)CN(C)CCc1ccc(N)cc1 ZINC000042601197 167048970 /nfs/dbraw/zinc/04/89/70/167048970.db2.gz OWOCVVNEIYNORB-UHFFFAOYSA-N 0 1 249.358 1.268 10 10 BDCEMN CCN[C@@H]1c2ccc(N(C)CC)cc2NC1=O ZINC000102453613 170165611 /nfs/dbraw/zinc/16/56/11/170165611.db2.gz GMDOOQKLSABHFB-GFCCVEGCSA-N 0 1 233.315 1.745 10 10 BDCEMN [O-]c1cccc(Cl)c1C[NH2+]CC1CC(O)C1 ZINC000127343972 324762619 /nfs/dbraw/zinc/76/26/19/324762619.db2.gz NARDPSAOOKWXQY-UHFFFAOYSA-N 0 1 241.718 1.906 10 10 BDCEMN Cc1ccc(O)c(CN2CC[C@@H]([NH+](C)C)C2)c1 ZINC000134165242 591898613 /nfs/dbraw/zinc/89/86/13/591898613.db2.gz XIRBOCTXSSEDML-CYBMUJFWSA-N 0 1 234.343 1.837 10 10 BDCEMN C[C@H]1C[C@H](C(=O)[O-])C[N@@H+](Cc2ccccc2O)C1 ZINC000399049892 951628023 /nfs/dbraw/zinc/62/80/23/951628023.db2.gz KPTNWSISZYHDPU-JQWIXIFHSA-N 0 1 249.310 1.935 10 10 BDCEMN C/C=C\[C@H]1NCCc2cc(O)c(O)cc21 ZINC000039096499 187254676 /nfs/dbraw/zinc/25/46/76/187254676.db2.gz YPVNAXBRRYUCCS-MXQLGCADSA-N 0 1 205.257 1.861 10 10 BDCEMN Cc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1O ZINC000083236736 179205714 /nfs/dbraw/zinc/20/57/14/179205714.db2.gz FSTKATSQERJULM-WPRPVWTQSA-N 0 1 239.296 1.489 10 10 BDCEMN C[C@H]1c2c(O)c(O)ccc2[C@H](O)C[N@@H+]1C ZINC000032232968 385136891 /nfs/dbraw/zinc/13/68/91/385136891.db2.gz FFPOPDFIKAHFHN-IMTBSYHQSA-N 0 1 209.245 1.138 10 10 BDCEMN C[C@H]1c2c(O)c(O)ccc2[C@H](O)CN1C ZINC000032232968 385136894 /nfs/dbraw/zinc/13/68/94/385136894.db2.gz FFPOPDFIKAHFHN-IMTBSYHQSA-N 0 1 209.245 1.138 10 10 BDCEMN O=C([O-])C1C[NH+](Cc2cc(F)cc(F)c2O)C1 ZINC000708075168 977413707 /nfs/dbraw/zinc/41/37/07/977413707.db2.gz JZFRUZLLWSSYPN-UHFFFAOYSA-N 0 1 243.209 1.187 10 10 BDCEMN Cc1cc([O-])c([C@@H]([NH3+])CO)cc1Cl ZINC000072197922 178196985 /nfs/dbraw/zinc/19/69/85/178196985.db2.gz MVHQDROAOKMHFH-QMMMGPOBSA-N 0 1 201.653 1.346 10 10 BDCEMN N[C@@H](Cc1ccc(O)c(O)c1)C(F)F ZINC000039096412 343382293 /nfs/dbraw/zinc/38/22/93/343382293.db2.gz FTKXOWOYHYYAJM-LURJTMIESA-N 0 1 203.188 1.233 10 10 BDCEMN Oc1cccc(CNCc2ccco2)c1O ZINC000041049365 183291765 /nfs/dbraw/zinc/29/17/65/183291765.db2.gz FBUABRABGKKCIJ-UHFFFAOYSA-N 0 1 219.240 1.981 10 10 BDCEMN C[C@]([NH3+])(CO)c1ccc2[nH]ccc2c1[O-] ZINC000089204367 383945976 /nfs/dbraw/zinc/94/59/76/383945976.db2.gz GJUFPUUUPNMXOS-NSHDSACASA-N 0 1 206.245 1.040 10 10 BDCEMN O=C1NCCc2c(Cl)c(O)c(O)cc21 ZINC000095835609 388787255 /nfs/dbraw/zinc/78/72/55/388787255.db2.gz WQPWJBHZYLBHDX-UHFFFAOYSA-N 0 1 213.620 1.037 10 10 BDCEMN N[C@H]1c2ccc(N3CCSCC3)cc2NC1=O ZINC000036194337 132340725 /nfs/dbraw/zinc/34/07/25/132340725.db2.gz KVVKPJPYORZANN-NSHDSACASA-N 0 1 249.339 1.192 10 10 BDCEMN CCN[C@@H]1c2ccc(N(C)C)cc2NC1=O ZINC000102453208 170165581 /nfs/dbraw/zinc/16/55/81/170165581.db2.gz OXADYKRBQWCXLC-LLVKDONJSA-N 0 1 219.288 1.355 10 10 BDCEMN C[C@H]([NH2+][C@@H](C)c1ccc(F)cc1O)C(=O)[O-] ZINC000062748219 176889082 /nfs/dbraw/zinc/88/90/82/176889082.db2.gz UJDBXANUCMZTMF-BQBZGAKWSA-N 0 1 227.235 1.655 10 10 BDCEMN C[C@@H]1C[C@@H](C(=O)[O-])C[N@@H+](Cc2ccccc2O)C1 ZINC000399049896 951627937 /nfs/dbraw/zinc/62/79/37/951627937.db2.gz KPTNWSISZYHDPU-ZYHUDNBSSA-N 0 1 249.310 1.935 10 10 BDCEMN C[C@H](C(=O)[O-])[N@H+](C)Cc1cc(F)cc(F)c1O ZINC000708076160 977413513 /nfs/dbraw/zinc/41/35/13/977413513.db2.gz SWZNMSBMNXKAEW-ZCFIWIBFSA-N 0 1 245.225 1.575 10 10 BDCEMN C[C@H](C(=O)[O-])[N@@H+](C)Cc1cc(F)cc(F)c1O ZINC000708076160 977413517 /nfs/dbraw/zinc/41/35/17/977413517.db2.gz SWZNMSBMNXKAEW-ZCFIWIBFSA-N 0 1 245.225 1.575 10 10 BDCEMN O=C(CNC1CC1)c1ccc(O)c(O)c1 ZINC000039096658 343382567 /nfs/dbraw/zinc/38/25/67/343382567.db2.gz WBYUCQCICGKAMM-UHFFFAOYSA-N 0 1 207.229 1.033 10 10 BDCEMN c1nnc([C@H]2CNc3ccccc3N2)[nH]1 ZINC000616679094 351249571 /nfs/dbraw/zinc/24/95/71/351249571.db2.gz BWWPRWNDEOBRLY-SECBINFHSA-N 0 1 201.233 1.383 10 10 BDCEMN c1ncc([C@@H]2CNc3ccccc3N2)[nH]1 ZINC000616690791 369113364 /nfs/dbraw/zinc/11/33/64/369113364.db2.gz RZCORWVADWEDJG-NSHDSACASA-N 0 1 200.245 1.988 10 10 BDCEMN C[C@H](NC(=O)OCc1ccccc1)C([O-])=C[N+]#N ZINC000096328907 384929979 /nfs/dbraw/zinc/92/99/79/384929979.db2.gz DOUDVLKNDXOMIW-VIFPVBQESA-N 0 1 247.254 1.171 10 10 BDCEMN Cc1[nH]n(-c2ccc(N)cc2)c(=O)c1C ZINC000100366973 168133868 /nfs/dbraw/zinc/13/38/68/168133868.db2.gz UOCOWPDBMOCDPI-SSDOTTSWSA-N 0 1 203.245 1.627 10 10 BDCEMN CCNC(=O)CN(Cc1ccc(N)cc1)C(C)C ZINC000035064780 170058717 /nfs/dbraw/zinc/05/87/17/170058717.db2.gz IZPVJVOUCDBQOR-UHFFFAOYSA-N 0 1 249.358 1.615 10 10 BDCEMN C[C@H](c1ccc(F)cc1[O-])N(C)[C@@H]1CC[NH2+]C1 ZINC000071309883 177033739 /nfs/dbraw/zinc/03/37/39/177033739.db2.gz PMPKBZHTWIAYKU-MWLCHTKSSA-N 0 1 238.306 1.886 10 10 BDCEMN C[C@@H](O)[C@H](C)[NH2+]Cc1c([O-])cccc1Cl ZINC000379920818 711814580 /nfs/dbraw/zinc/81/45/80/711814580.db2.gz HNEHQNUIMCKHEZ-JGVFFNPUSA-N 0 1 229.707 1.905 10 10 BDCEMN CCC[N@@H+](CC(N)=O)Cc1cccc(F)c1[O-] ZINC000379813940 712607689 /nfs/dbraw/zinc/60/76/89/712607689.db2.gz QETKUOAJKAPVGI-UHFFFAOYSA-N 0 1 240.278 1.229 10 10 BDCEMN C[NH2+]Cc1c([O-])cccc1Br ZINC000221662731 346907524 /nfs/dbraw/zinc/90/75/24/346907524.db2.gz RSXHNWXRYGGKTB-UHFFFAOYSA-N 0 1 216.078 1.874 10 10 BDCEMN C[C@H](c1ccccc1O)N1CCOCC1 ZINC000132448318 371825241 /nfs/dbraw/zinc/82/52/41/371825241.db2.gz DAZUOSXUZKPCFE-SNVBAGLBSA-N 0 1 207.273 1.785 10 10 BDCEMN [O-]c1ccc(Cl)cc1[C@H]1COCC[NH2+]1 ZINC000082966761 183273462 /nfs/dbraw/zinc/27/34/62/183273462.db2.gz XUYIDURSYNSFJW-SECBINFHSA-N 0 1 213.664 1.707 10 10 BDCEMN NC[C@H]([NH3+])c1ccc(Br)cc1[O-] ZINC000072201262 384816024 /nfs/dbraw/zinc/81/60/24/384816024.db2.gz XTTPEMYGYHCJHP-ZETCQYMHSA-N 0 1 231.093 1.113 10 10 BDCEMN CC[NH2+][C@@H]1CCc2c(O)c([O-])ccc2C1=O ZINC000039098369 170153455 /nfs/dbraw/zinc/15/34/55/170153455.db2.gz AFKZERYXCCCZEY-SECBINFHSA-N 0 1 221.256 1.205 10 10 BDCEMN C[C@@H]1CCCN(CC(=O)Nc2ccc(N)cc2)C1 ZINC000022153900 176096852 /nfs/dbraw/zinc/09/68/52/176096852.db2.gz IQSBCBPHNKXHQJ-LLVKDONJSA-N 0 1 247.342 1.939 10 10 BDCEMN C[C@@H]([NH2+]Cc1cc(Cl)ccc1[O-])[C@H](C)O ZINC000309037806 632621754 /nfs/dbraw/zinc/62/17/54/632621754.db2.gz JFPFSMUEXFARNC-SFYZADRCSA-N 0 1 229.707 1.905 10 10 BDCEMN C[C@H](O)[C@H](C)[NH2+]Cc1c([O-])cccc1Cl ZINC000379920820 712627143 /nfs/dbraw/zinc/62/71/43/712627143.db2.gz HNEHQNUIMCKHEZ-YUMQZZPRSA-N 0 1 229.707 1.905 10 10 BDCEMN C[C@@H]([NH2+]Cc1c([O-])cccc1Cl)[C@H](C)O ZINC000379920819 712627159 /nfs/dbraw/zinc/62/71/59/712627159.db2.gz HNEHQNUIMCKHEZ-SFYZADRCSA-N 0 1 229.707 1.905 10 10 BDCEMN Cc1ccc(O)c(CN[C@H](C)c2cn(C)nn2)c1 ZINC000720597895 712856440 /nfs/dbraw/zinc/85/64/40/712856440.db2.gz XNGKQZUWUPEXAY-SNVBAGLBSA-N 0 1 246.314 1.680 10 10 BDCEMN Cc1cccc(O)c1[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000083236718 179161959 /nfs/dbraw/zinc/16/19/59/179161959.db2.gz UUTAWQLYOPMUQN-XVKPBYJWSA-N 0 1 239.296 1.489 10 10 BDCEMN c1ncc([C@H]2CNc3ccccc3N2)[nH]1 ZINC000616681081 351248725 /nfs/dbraw/zinc/24/87/25/351248725.db2.gz RZCORWVADWEDJG-LLVKDONJSA-N 0 1 200.245 1.988 10 10 BDCEMN c1nnc([C@@H]2CNc3ccccc3N2)[nH]1 ZINC000616689332 369112096 /nfs/dbraw/zinc/11/20/96/369112096.db2.gz BWWPRWNDEOBRLY-VIFPVBQESA-N 0 1 201.233 1.383 10 10 BDCEMN COC[C@@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204389 383946818 /nfs/dbraw/zinc/94/68/18/383946818.db2.gz AEVFPHJLLWQNFN-SECBINFHSA-N 0 1 206.245 1.520 10 10 BDCEMN COc1ccc(CNCc2ncc[nH]2)c(O)c1 ZINC000080580172 175108265 /nfs/dbraw/zinc/10/82/65/175108265.db2.gz FUQFSVOPOCDWGJ-UHFFFAOYSA-N 0 1 233.271 1.414 10 10 BDCEMN CCOC(=O)C(=C([O-])C[N+]#N)c1ccccc1 ZINC000584657983 490178810 /nfs/dbraw/zinc/17/88/10/490178810.db2.gz HOWIAPDITWACRD-LLVKDONJSA-N 0 1 232.239 1.203 10 10 BDCEMN Cc1n[nH]c(CCc2ccc(N)cc2)n1 ZINC000082531761 179834085 /nfs/dbraw/zinc/83/40/85/179834085.db2.gz BUSNKIWXIJLPRR-UHFFFAOYSA-N 0 1 202.261 1.481 10 10 BDCEMN CCOP(=O)(C=C([O-])C[N+]#N)OCC ZINC000114703225 368948101 /nfs/dbraw/zinc/94/81/01/368948101.db2.gz KOVISADJVWAZJC-UHFFFAOYSA-N 0 1 220.165 1.122 10 10 BDCEMN Oc1ccc(CNCc2cc[nH]n2)c(O)c1 ZINC000041014086 183271043 /nfs/dbraw/zinc/27/10/43/183271043.db2.gz XWIRLXIVEUHDJR-UHFFFAOYSA-N 0 1 219.244 1.111 10 10 BDCEMN CC[NH2+][C@H]1CCc2c(O)c([O-])ccc2C1=O ZINC000039098371 170168821 /nfs/dbraw/zinc/16/88/21/170168821.db2.gz AFKZERYXCCCZEY-VIFPVBQESA-N 0 1 221.256 1.205 10 10 BDCEMN CC[C@H](C)N(C)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000036194661 171310102 /nfs/dbraw/zinc/31/01/02/171310102.db2.gz ITDXTDSVVFFVFB-QPUJVOFHSA-N 0 1 233.315 1.873 10 10 BDCEMN C[C@@H]1COCCN1CCc1ccc(N)cc1 ZINC000035773391 176336642 /nfs/dbraw/zinc/33/66/42/176336642.db2.gz 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/nfs/dbraw/zinc/13/89/31/167138931.db2.gz GPHUDPVNXDFRCO-MRVPVSSYSA-N 0 1 223.272 1.667 10 10 in-man BDCEMN CC[C@H](C)N[C@H](C(N)=O)c1ccc(O)c(O)c1 ZINC000038064839 171347818 /nfs/dbraw/zinc/34/78/18/171347818.db2.gz YXMMOTHKHBSFLW-CPCISQLKSA-N 0 1 238.287 1.012 10 10 BDCEMN CNC(=O)[C@H]1CCC[N@H+]1CCc1ccc(N)cc1 ZINC000042391359 173306977 /nfs/dbraw/zinc/30/69/77/173306977.db2.gz FZRPBCZAVLFCCZ-CYBMUJFWSA-N 0 1 247.342 1.022 10 10 BDCEMN C[C@H](c1ccc(F)cc1[O-])N1CC[NH2+]CC1 ZINC000062749206 177034573 /nfs/dbraw/zinc/03/45/73/177034573.db2.gz RWWBJAQKGZYFQR-SECBINFHSA-N 0 1 224.279 1.498 10 10 BDCEMN C[C@H]1CCCN(CC(=O)Nc2ccc(N)cc2)C1 ZINC000022153905 177096655 /nfs/dbraw/zinc/09/66/55/177096655.db2.gz IQSBCBPHNKXHQJ-NSHDSACASA-N 0 1 247.342 1.939 10 10 BDCEMN Cc1cc([O-])c([C@@H]([NH3+])CO)c(C)c1Cl ZINC000072198287 178197407 /nfs/dbraw/zinc/19/74/07/178197407.db2.gz DFLQOIGFTKMPCE-ZETCQYMHSA-N 0 1 215.680 1.655 10 10 BDCEMN CC(=O)c1cc(F)cc(CN(C)C)c1O ZINC000037322853 348319882 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SONNOLYFBSGPGV-MRVPVSSYSA-N 0 1 246.104 1.455 10 10 BDCEMN Cc1cc([O-])c([C@H]([NH3+])CO)c(C)c1Cl ZINC000072198286 178197437 /nfs/dbraw/zinc/19/74/37/178197437.db2.gz DFLQOIGFTKMPCE-SSDOTTSWSA-N 0 1 215.680 1.655 10 10 BDCEMN [NH3+][C@@H](CCO)c1cc(Br)ccc1[O-] ZINC000044232154 344988527 /nfs/dbraw/zinc/98/85/27/344988527.db2.gz YWXCAUMAAUBFGO-QMMMGPOBSA-N 0 1 246.104 1.537 10 10 BDCEMN [NH3+][C@H](C(=O)[O-])c1cc(F)c(Cl)cc1O ZINC000072196276 191004548 /nfs/dbraw/zinc/00/45/48/191004548.db2.gz FQMDNSQAANDHPQ-ZETCQYMHSA-N 0 1 219.599 1.269 10 10 BDCEMN CCC[N@@H+](Cc1ccc(N)cc1)[C@@H](C)C(=O)[O-] ZINC000043629556 169174866 /nfs/dbraw/zinc/17/48/66/169174866.db2.gz JHZBNFMXEUMVPU-JTQLQIEISA-N 0 1 236.315 1.954 10 10 BDCEMN CN(C)c1ccc(CNN2CCN(C)CC2)cc1 ZINC000075423498 173092899 /nfs/dbraw/zinc/09/28/99/173092899.db2.gz QOOLFLZLFUGLIQ-UHFFFAOYSA-N 0 1 248.374 1.005 10 10 BDCEMN C[C@@H](O)[C@@H](C)[NH2+]Cc1c([O-])cccc1Cl ZINC000379920817 712627155 /nfs/dbraw/zinc/62/71/55/712627155.db2.gz HNEHQNUIMCKHEZ-HTQZYQBOSA-N 0 1 229.707 1.905 10 10 BDCEMN O=C(c1ccco1)c1cccc(O)c1O ZINC000148502376 346036018 /nfs/dbraw/zinc/03/60/18/346036018.db2.gz SBCITTMAJKRYJJ-UHFFFAOYSA-N 0 1 204.181 1.922 10 10 BDCEMN COC(=O)[C@]1(C)CCCN1Cc1ccccc1O ZINC000189985790 385201763 /nfs/dbraw/zinc/20/17/63/385201763.db2.gz CIMLYHNSADRXGM-AWEZNQCLSA-N 0 1 249.310 1.920 10 10 BDCEMN C[NH+](C)[C@@H]1CCN(Cc2cccc(F)c2[O-])C1 ZINC000160235192 387071601 /nfs/dbraw/zinc/07/16/01/387071601.db2.gz KTYFXCKOGUAVIH-LLVKDONJSA-N 0 1 238.306 1.667 10 10 BDCEMN CNC(=O)CN(Cc1ccc(N)cc1)C(C)C ZINC000035365358 173272937 /nfs/dbraw/zinc/27/29/37/173272937.db2.gz LCXCRWKIEMNFJA-UHFFFAOYSA-N 0 1 235.331 1.225 10 10 BDCEMN C[C@@H](N[C@@H](C)c1ccccc1O)c1cn(C)nn1 ZINC000720596188 712856359 /nfs/dbraw/zinc/85/63/59/712856359.db2.gz PUXWYMGWLDRHMJ-VHSXEESVSA-N 0 1 246.314 1.933 10 10 BDCEMN [NH3+][C@@H](CCO)c1cc(Cl)ccc1[O-] ZINC000044232161 343496015 /nfs/dbraw/zinc/49/60/15/343496015.db2.gz YHGOSUFANCIXGV-QMMMGPOBSA-N 0 1 201.653 1.428 10 10 BDCEMN NC(=O)CC[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000036747024 181225687 /nfs/dbraw/zinc/22/56/87/181225687.db2.gz AZRSGKLXTXVWSV-UHFFFAOYSA-N 0 1 244.294 1.510 10 10 BDCEMN O=C1C=CC(=[NH+][N-]c2nc[nH]n2)C=C1O ZINC000039096530 183267552 /nfs/dbraw/zinc/26/75/52/183267552.db2.gz YYMALRHIYLJBLY-ACCUITESSA-N 0 1 205.177 1.631 10 10 BDCEMN Nc1ccc(Cc2nc([C@@H]3CCCO3)n[nH]2)cc1 ZINC000072236636 384840787 /nfs/dbraw/zinc/84/07/87/384840787.db2.gz NGOORZPGNYQQAT-NSHDSACASA-N 0 1 244.298 1.829 10 10 BDCEMN Nc1ccc(Cc2nnc([C@@H]3CCCO3)[nH]2)cc1 ZINC000072236636 384840789 /nfs/dbraw/zinc/84/07/89/384840789.db2.gz NGOORZPGNYQQAT-NSHDSACASA-N 0 1 244.298 1.829 10 10 BDCEMN CN(C)c1ccc(-c2ncc(CO)[nH]2)cc1 ZINC000058824289 385023964 /nfs/dbraw/zinc/02/39/64/385023964.db2.gz HCBSICDOAPDTPK-UHFFFAOYSA-N 0 1 217.272 1.635 10 10 BDCEMN Cc1[nH]n(-c2ccccc2)c(=O)c1CN=O ZINC000103547170 168135466 /nfs/dbraw/zinc/13/54/66/168135466.db2.gz OBKFQPBXEBTYBI-JXMROGBWSA-N 0 1 217.228 1.272 10 10 BDCEMN CCNC(=O)[C@H](C)N(C)Cc1ccc(N)cc1 ZINC000035360542 170092591 /nfs/dbraw/zinc/09/25/91/170092591.db2.gz ZDMHGROKJZFSSW-JTQLQIEISA-N 0 1 235.331 1.225 10 10 BDCEMN C[C@@H](c1ccc(F)cc1[O-])N(C)[C@@H]1CC[NH2+]C1 ZINC000071309881 176015562 /nfs/dbraw/zinc/01/55/62/176015562.db2.gz PMPKBZHTWIAYKU-GXSJLCMTSA-N 0 1 238.306 1.886 10 10 BDCEMN C[C@H]1CN(Cc2cc(N)ccc2O)CCO1 ZINC000037272212 177260186 /nfs/dbraw/zinc/26/01/86/177260186.db2.gz WNMGDILQWAGVSR-VIFPVBQESA-N 0 1 222.288 1.195 10 10 BDCEMN O=C([O-])CC[NH2+]Cc1cc(F)cc(F)c1O ZINC000708074782 969033232 /nfs/dbraw/zinc/03/32/32/969033232.db2.gz FUPJROGASGAEJY-UHFFFAOYSA-N 0 1 231.198 1.235 10 10 BDCEMN CN(C(=O)CN1CCCCC1)c1ccc(N)cc1 ZINC000037272272 343143980 /nfs/dbraw/zinc/14/39/80/343143980.db2.gz BTHUVPGZNFZKAQ-UHFFFAOYSA-N 0 1 247.342 1.718 10 10 BDCEMN CC[C@@H]1CN(Cc2cc(N)ccc2O)CCO1 ZINC000036768930 171088858 /nfs/dbraw/zinc/08/88/58/171088858.db2.gz QSGMDGUDFWNDCK-GFCCVEGCSA-N 0 1 236.315 1.585 10 10 BDCEMN C[C@@H](c1ccc(F)cc1[O-])N(C)CC[NH3+] ZINC000062749324 176015143 /nfs/dbraw/zinc/01/51/43/176015143.db2.gz WQJUXESGJPZASU-QMMMGPOBSA-N 0 1 212.268 1.483 10 10 BDCEMN C[C@@H](c1ccc(F)cc1[O-])N1CC[NH2+]CC1 ZINC000062749205 176016201 /nfs/dbraw/zinc/01/62/01/176016201.db2.gz RWWBJAQKGZYFQR-VIFPVBQESA-N 0 1 224.279 1.498 10 10 BDCEMN C[C@@H]1CN(CCc2ccc(N)cc2)CCO1 ZINC000020072081 176293722 /nfs/dbraw/zinc/29/37/22/176293722.db2.gz AMZMWUCLBQAXSV-LLVKDONJSA-N 0 1 220.316 1.532 10 10 BDCEMN C[C@H](N[C@@H](C)c1ccccc1O)c1cn(C)nn1 ZINC000720596185 712856388 /nfs/dbraw/zinc/85/63/88/712856388.db2.gz PUXWYMGWLDRHMJ-UWVGGRQHSA-N 0 1 246.314 1.933 10 10 BDCEMN Cc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1 ZINC000033395134 178355741 /nfs/dbraw/zinc/35/57/41/178355741.db2.gz JPJWJZPIXBFQJZ-JXMROGBWSA-N 0 1 244.250 1.087 10 10 BDCEMN CC(=O)[C@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204409 188317710 /nfs/dbraw/zinc/31/77/10/188317710.db2.gz SNJUCRWMABLWGU-JTQLQIEISA-N 0 1 204.229 1.462 10 10 BDCEMN C[C@@]([NH3+])(CO)c1ccc2[nH]ccc2c1[O-] ZINC000089204364 383945725 /nfs/dbraw/zinc/94/57/25/383945725.db2.gz GJUFPUUUPNMXOS-LLVKDONJSA-N 0 1 206.245 1.040 10 10 BDCEMN [NH3+][C@H](CO)c1cc(Br)ccc1[O-] ZINC000072198710 384814910 /nfs/dbraw/zinc/81/49/10/384814910.db2.gz PVTGUMYIFWPGRK-SSDOTTSWSA-N 0 1 232.077 1.147 10 10 BDCEMN CCN[C@H]1c2ccc(N(C)C)cc2NC1=O ZINC000036194232 170150013 /nfs/dbraw/zinc/15/00/13/170150013.db2.gz OXADYKRBQWCXLC-NSHDSACASA-N 0 1 219.288 1.355 10 10 BDCEMN CCN[C@@H]1c2ccc(N3CCCC3)cc2NC1=O ZINC000102452159 170165691 /nfs/dbraw/zinc/16/56/91/170165691.db2.gz VVRSXEHLOGCSPL-CYBMUJFWSA-N 0 1 245.326 1.890 10 10 BDCEMN C[C@@H](NCc1ccccc1O)c1cn(C)nn1 ZINC000715857412 712537012 /nfs/dbraw/zinc/53/70/12/712537012.db2.gz IVNWXDPRTUOIMR-SECBINFHSA-N 0 1 232.287 1.372 10 10 BDCEMN C[C@@H]1C[C@H](C(=O)[O-])C[N@@H+](Cc2ccccc2O)C1 ZINC000399049894 951628179 /nfs/dbraw/zinc/62/81/79/951628179.db2.gz KPTNWSISZYHDPU-PWSUYJOCSA-N 0 1 249.310 1.935 10 10 BDCEMN Cc1cc(COc2ccc(N)cc2)[nH]n1 ZINC000066139761 178049683 /nfs/dbraw/zinc/04/96/83/178049683.db2.gz UXCQYZTYZBUNSP-UHFFFAOYSA-N 0 1 203.245 1.879 10 10 BDCEMN Cc1cc([O-])c([C@@H]([NH3+])CO)cc1Br ZINC000072199015 178196594 /nfs/dbraw/zinc/19/65/94/178196594.db2.gz SONNOLYFBSGPGV-QMMMGPOBSA-N 0 1 246.104 1.455 10 10 BDCEMN O=C([O-])c1cc(F)c(O)c([C@@H]2CCC[NH2+]2)c1 ZINC000072202367 343071505 /nfs/dbraw/zinc/07/15/05/343071505.db2.gz XXLQZVUCUGXLHH-VIFPVBQESA-N 0 1 225.219 1.654 10 10 BDCEMN Cc1nc2c(ccc([O-])c2C[NH+](C)C)n1C ZINC000230463981 350602859 /nfs/dbraw/zinc/60/28/59/350602859.db2.gz GLNGEWZHEVFJIO-UHFFFAOYSA-N 0 1 219.288 1.649 10 10 BDCEMN Cc1cccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1O ZINC000083236737 188295571 /nfs/dbraw/zinc/29/55/71/188295571.db2.gz FSTKATSQERJULM-PSASIEDQSA-N 0 1 239.296 1.489 10 10 BDCEMN Clc1cnc(Sc2nn[nH]n2)s1 ZINC000060217279 368261903 /nfs/dbraw/zinc/26/19/03/368261903.db2.gz WCMILOZEPGJEQV-UHFFFAOYSA-N 0 1 219.682 1.461 10 10 BDCEMN CCCN[C@H]1c2ccc(N(C)C)cc2NC1=O ZINC000036194241 169280632 /nfs/dbraw/zinc/28/06/32/169280632.db2.gz RAMDOGNXYWXAAY-LBPRGKRZSA-N 0 1 233.315 1.745 10 10 BDCEMN [NH3+][C@@H](CO)c1cc(Br)ccc1[O-] ZINC000072198711 384814078 /nfs/dbraw/zinc/81/40/78/384814078.db2.gz PVTGUMYIFWPGRK-ZETCQYMHSA-N 0 1 232.077 1.147 10 10 BDCEMN CN(CC1CC1)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000037925697 172652118 /nfs/dbraw/zinc/65/21/18/172652118.db2.gz HHMYUICGBAGRJO-GFCCVEGCSA-N 0 1 231.299 1.485 10 10 BDCEMN C[C@@H]1CCCN1c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000037911154 176112020 /nfs/dbraw/zinc/11/20/20/176112020.db2.gz QJXPOQTUQVCOEP-PRHODGIISA-N 0 1 231.299 1.627 10 10 BDCEMN C[C@H]1CCCN1CC(=O)Nc1ccc(N)cc1 ZINC000037909808 177109362 /nfs/dbraw/zinc/10/93/62/177109362.db2.gz KKZAGDZBUOXMAS-JTQLQIEISA-N 0 1 233.315 1.692 10 10 BDCEMN C[C@@H](O)[C@H](C)[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000309037805 632621299 /nfs/dbraw/zinc/62/12/99/632621299.db2.gz JFPFSMUEXFARNC-JGVFFNPUSA-N 0 1 229.707 1.905 10 10 BDCEMN Cc1cc(O)c2c(O)cc(=O)c(O)c-2o1 ZINC000014814606 342887807 /nfs/dbraw/zinc/88/78/07/342887807.db2.gz MBNBHJBTPBFJAD-UHFFFAOYSA-N 0 1 208.169 1.218 10 10 BDCEMN CC(=O)c1ccc([O-])c(C[NH+]2CCN(C)CC2)c1 ZINC000035054480 187594331 /nfs/dbraw/zinc/59/43/31/187594331.db2.gz FOOGFUKOEOWDQD-UHFFFAOYSA-N 0 1 248.326 1.342 10 10 BDCEMN CCCNC(=O)CN(C)Cc1ccc(N)cc1 ZINC000035360478 169219666 /nfs/dbraw/zinc/21/96/66/169219666.db2.gz AVPYSNQZIUUHMG-UHFFFAOYSA-N 0 1 235.331 1.227 10 10 BDCEMN N[C@H](C[NH3+])c1c(F)ccc(Cl)c1[O-] ZINC000072200657 384815541 /nfs/dbraw/zinc/81/55/41/384815541.db2.gz CEULYKRLMGFITM-ZCFIWIBFSA-N 0 1 204.632 1.143 10 10 BDCEMN CCN[C@H]1c2ccc(N(C)CC)cc2NC1=O ZINC000036194517 170149636 /nfs/dbraw/zinc/14/96/36/170149636.db2.gz GMDOOQKLSABHFB-LBPRGKRZSA-N 0 1 233.315 1.745 10 10 BDCEMN Cc1cc2cc(O)c(O)c(O)c2c(=O)o1 ZINC000014814612 178296530 /nfs/dbraw/zinc/29/65/30/178296530.db2.gz FBJMEOFSLTXPKH-UHFFFAOYSA-N 0 1 208.169 1.218 10 10 biogenic,in-vitro BDCEMN Cc1cccc(O)c1[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000083236719 179161788 /nfs/dbraw/zinc/16/17/88/179161788.db2.gz UUTAWQLYOPMUQN-GMSGAONNSA-N 0 1 239.296 1.489 10 10 BDCEMN CCCN(C)c1ccc2c(c1)NC(=O)[C@H]2N ZINC000036194637 169088295 /nfs/dbraw/zinc/08/82/95/169088295.db2.gz JVLOKEAZLLLMEX-NSHDSACASA-N 0 1 219.288 1.485 10 10 BDCEMN [O-]c1cc(Cl)ccc1[C@H]1COCC[NH2+]1 ZINC000082983676 183258588 /nfs/dbraw/zinc/25/85/88/183258588.db2.gz IFTUAFBNBYCVGJ-SECBINFHSA-N 0 1 213.664 1.707 10 10 BDCEMN NC[C@@H]([NH3+])c1ccc(Br)cc1[O-] ZINC000072201261 384814766 /nfs/dbraw/zinc/81/47/66/384814766.db2.gz XTTPEMYGYHCJHP-SSDOTTSWSA-N 0 1 231.093 1.113 10 10 BDCEMN N[C@H]1c2ccc(N3CCCCC3)cc2NC1=O ZINC000036194122 132340746 /nfs/dbraw/zinc/34/07/46/132340746.db2.gz XGFRNDMYWPTSKH-LBPRGKRZSA-N 0 1 231.299 1.629 10 10 BDCEMN CN1CCc2c(O)c(O)c3c(c2C1)CCC3 ZINC000033824233 173168047 /nfs/dbraw/zinc/16/80/47/173168047.db2.gz KZNJARARCAJVIN-UHFFFAOYSA-N 0 1 219.284 1.574 10 10 BDCEMN [O-]c1ccc(Cl)cc1C[NH2+][C@@H]1C[C@H]1CO ZINC000380196159 712714178 /nfs/dbraw/zinc/71/41/78/712714178.db2.gz QZJCTPLVCBYDEW-WCBMZHEXSA-N 0 1 227.691 1.516 10 10 BDCEMN C[C@@H]([NH2+]Cc1cc(F)cc(F)c1O)C(=O)[O-] ZINC000708393323 954998910 /nfs/dbraw/zinc/99/89/10/954998910.db2.gz CVNBZXFILLYSAQ-RXMQYKEDSA-N 0 1 231.198 1.233 10 10 BDCEMN CCN(C)c1ccc2c(c1)NC(=O)[C@@H]2NC ZINC000102453601 188322925 /nfs/dbraw/zinc/32/29/25/188322925.db2.gz VEMCRVHOBYLUPS-LLVKDONJSA-N 0 1 219.288 1.355 10 10 BDCEMN CC(=O)[C@@H]1Cc2c(c(O)c3ccccc3c2O)O1 ZINC000265540754 135145180 /nfs/dbraw/zinc/14/51/80/135145180.db2.gz RYPOUKODPUOITK-SUNKGSAMSA-N 0 1 244.246 1.428 10 10 BDCEMN CCNC(=O)CN(CC)CCc1ccc(N)cc1 ZINC000042367475 170056884 /nfs/dbraw/zinc/05/68/84/170056884.db2.gz HLSVUIYVGUIUJO-UHFFFAOYSA-N 0 1 249.358 1.269 10 10 BDCEMN C[NH+](Cc1ccccc1O)C[C@@H]1CC[N@H+](C)C1 ZINC000156018114 173113595 /nfs/dbraw/zinc/11/35/95/173113595.db2.gz IODGFIRXTDBSBO-GFCCVEGCSA-N 0 1 234.343 1.776 10 10 BDCEMN C[NH+](Cc1ccccc1O)C[C@@H]1CC[N@@H+](C)C1 ZINC000156018114 173113596 /nfs/dbraw/zinc/11/35/96/173113596.db2.gz IODGFIRXTDBSBO-GFCCVEGCSA-N 0 1 234.343 1.776 10 10 BDCEMN CN1Cc2cc(O)c(O)cc2C(C)(C)C1 ZINC000039096593 173200284 /nfs/dbraw/zinc/20/02/84/173200284.db2.gz IUNWFAJFAHSPJJ-UHFFFAOYSA-N 0 1 207.273 1.821 10 10 BDCEMN COCCCN(C)c1ccc2c(c1)NC(=O)[C@H]2N ZINC000103772177 174221277 /nfs/dbraw/zinc/22/12/77/174221277.db2.gz YJDSVUXJLVFJBB-LBPRGKRZSA-N 0 1 249.314 1.111 10 10 BDCEMN C[C@H](c1ccc(F)cc1[O-])N(C)CC[NH3+] ZINC000062749325 177033916 /nfs/dbraw/zinc/03/39/16/177033916.db2.gz WQJUXESGJPZASU-MRVPVSSYSA-N 0 1 212.268 1.483 10 10 BDCEMN C[C@H]1COCCN1Cc1cc(N)ccc1O ZINC000035773424 177291815 /nfs/dbraw/zinc/29/18/15/177291815.db2.gz LVUGHOBOAQOANU-VIFPVBQESA-N 0 1 222.288 1.195 10 10 BDCEMN C[N@H+](CC(=O)[O-])Cc1cc(F)cc(F)c1O ZINC000708075209 954991141 /nfs/dbraw/zinc/99/11/41/954991141.db2.gz KFWYVINJTPPFHC-UHFFFAOYSA-N 0 1 231.198 1.187 10 10 BDCEMN C[N@@H+](CC(=O)[O-])Cc1cc(F)cc(F)c1O ZINC000708075209 954991154 /nfs/dbraw/zinc/99/11/54/954991154.db2.gz KFWYVINJTPPFHC-UHFFFAOYSA-N 0 1 231.198 1.187 10 10 BDCEMN C[C@@H](O)C[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000035601824 343298972 /nfs/dbraw/zinc/29/89/72/343298972.db2.gz IXRWRDXAAPLSNP-SSDOTTSWSA-N 0 1 215.680 1.516 10 10 BDCEMN [NH3+][C@H](CCO)c1cc(Cl)ccc1[O-] ZINC000044232158 344988539 /nfs/dbraw/zinc/98/85/39/344988539.db2.gz YHGOSUFANCIXGV-MRVPVSSYSA-N 0 1 201.653 1.428 10 10 BDCEMN Cc1cccc(O)c1[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000083236722 179162181 /nfs/dbraw/zinc/16/21/81/179162181.db2.gz UUTAWQLYOPMUQN-XCBNKYQSSA-N 0 1 239.296 1.489 10 10 BDCEMN COc1ccc(CNC2COC2)cc1C ZINC000076641221 188290328 /nfs/dbraw/zinc/29/03/28/188290328.db2.gz QSXFEOCHVHRBRQ-UHFFFAOYSA-N 0 1 207.273 1.492 10 10 BDCEMN COC[C@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204386 383946503 /nfs/dbraw/zinc/94/65/03/383946503.db2.gz AEVFPHJLLWQNFN-VIFPVBQESA-N 0 1 206.245 1.520 10 10 BDCEMN C[C@@H]1CCCN1CC(=O)Nc1ccc(N)cc1 ZINC000037909807 176108020 /nfs/dbraw/zinc/10/80/20/176108020.db2.gz KKZAGDZBUOXMAS-SNVBAGLBSA-N 0 1 233.315 1.692 10 10 BDCEMN C[C@@H]1CN(Cc2cc(N)ccc2O)CCO1 ZINC000037272210 176301465 /nfs/dbraw/zinc/30/14/65/176301465.db2.gz WNMGDILQWAGVSR-SECBINFHSA-N 0 1 222.288 1.195 10 10 BDCEMN C[C@@H]1COC[C@@H](C)N1Cc1ccc(N)cc1 ZINC000091301841 176346666 /nfs/dbraw/zinc/34/66/66/176346666.db2.gz HENXFLISWTXENK-GHMZBOCLSA-N 0 1 220.316 1.878 10 10 BDCEMN O=C(c1cccc(O)c1O)C(F)(F)F ZINC000148180492 341977387 /nfs/dbraw/zinc/97/73/87/341977387.db2.gz OSEMCWQDEZUMRJ-UHFFFAOYSA-N 0 1 206.119 1.843 10 10 BDCEMN C[C@@H]1c2c(O)c(O)ccc2[C@@H](O)CN1C ZINC000039096819 343382464 /nfs/dbraw/zinc/38/24/64/343382464.db2.gz FFPOPDFIKAHFHN-MUWHJKNJSA-N 0 1 209.245 1.138 10 10 BDCEMN CCC[N@@H+](Cc1ccc(N)cc1)[C@H](C)C(=O)[O-] ZINC000043629558 169176129 /nfs/dbraw/zinc/17/61/29/169176129.db2.gz JHZBNFMXEUMVPU-SNVBAGLBSA-N 0 1 236.315 1.954 10 10 BDCEMN [NH3+][C@@H](CO)c1ccc(Br)cc1[O-] ZINC000072198717 384816597 /nfs/dbraw/zinc/81/65/97/384816597.db2.gz OCMZLIPLJLNCOA-ZETCQYMHSA-N 0 1 232.077 1.147 10 10 BDCEMN C[C@@H]1c2c(O)c(O)ccc2[C@H](O)C[N@@H+]1C ZINC000032232970 385137868 /nfs/dbraw/zinc/13/78/68/385137868.db2.gz FFPOPDFIKAHFHN-HZGVNTEJSA-N 0 1 209.245 1.138 10 10 BDCEMN C[C@@H]1c2c(O)c(O)ccc2[C@H](O)CN1C ZINC000032232970 385137876 /nfs/dbraw/zinc/13/78/76/385137876.db2.gz FFPOPDFIKAHFHN-HZGVNTEJSA-N 0 1 209.245 1.138 10 10 BDCEMN C[C@@H]1CCCN(c2ccc3c(c2)NC(=O)[C@@H]3N)C1 ZINC000036193638 132340822 /nfs/dbraw/zinc/34/08/22/132340822.db2.gz HLFQGLHDOWCTSC-NOZJJQNGSA-N 0 1 245.326 1.875 10 10 BDCEMN CC(=O)[C@@H]1Cc2c(c(O)c3ccccc3c2O)O1 ZINC000265540755 135145079 /nfs/dbraw/zinc/14/50/79/135145079.db2.gz RYPOUKODPUOITK-UHIISALHSA-N 0 1 244.246 1.428 10 10 BDCEMN CCN(c1ccc2c(c1)NC(=O)[C@H]2N)C(C)C ZINC000102453693 169943151 /nfs/dbraw/zinc/94/31/51/169943151.db2.gz FZFJFPYJGVSLFV-LBPRGKRZSA-N 0 1 233.315 1.873 10 10 BDCEMN CN(C)c1ccc([C@H](N)c2nccn2C)cc1 ZINC000011735308 172560428 /nfs/dbraw/zinc/56/04/28/172560428.db2.gz NUZGVXCKXZJLQB-LBPRGKRZSA-N 0 1 230.315 1.534 10 10 BDCEMN C[C@H]1CN(CCc2ccc(N)cc2)CCO1 ZINC000020072083 177254279 /nfs/dbraw/zinc/25/42/79/177254279.db2.gz AMZMWUCLBQAXSV-NSHDSACASA-N 0 1 220.316 1.532 10 10 BDCEMN C[C@H]([NH2+]Cc1cc(F)cc(F)c1O)C(=O)[O-] ZINC000708393324 954998604 /nfs/dbraw/zinc/99/86/04/954998604.db2.gz CVNBZXFILLYSAQ-YFKPBYRVSA-N 0 1 231.198 1.233 10 10 BDCEMN C[C@H](NC(N)=[NH2+])c1cc(Cl)ccc1[O-] ZINC000306591109 360505311 /nfs/dbraw/zinc/50/53/11/360505311.db2.gz VJDHQKZVLFQGBV-YFKPBYRVSA-N 0 1 213.668 1.590 10 10 BDCEMN CCCN(C)c1ccc2c(c1)NC(=O)[C@@H]2NC ZINC000102453857 169088961 /nfs/dbraw/zinc/08/89/61/169088961.db2.gz DYTIJPWOTSDMPW-GFCCVEGCSA-N 0 1 233.315 1.745 10 10 BDCEMN [NH3+]Cc1cc(C(=O)[O-])cc(Cl)c1O ZINC000575602205 387369132 /nfs/dbraw/zinc/36/91/32/387369132.db2.gz LUMJKCWCKWKHGR-UHFFFAOYSA-N 0 1 201.609 1.203 10 10 BDCEMN [O-]c1ccc(Cl)cc1C[NH2+]CC1CC(O)C1 ZINC000084446974 322835832 /nfs/dbraw/zinc/83/58/32/322835832.db2.gz RTDUKLTTZOBGFX-UHFFFAOYSA-N 0 1 241.718 1.906 10 10 BDCEMN CC(=O)[C@@H]1Cc2c(c(O)c3ccccc3c2O)O1 ZINC000265540749 135145429 /nfs/dbraw/zinc/14/54/29/135145429.db2.gz RYPOUKODPUOITK-COPLHBTASA-N 0 1 244.246 1.428 10 10 BDCEMN C[C@@H]1COCCN1Cc1cc(N)ccc1O ZINC000035773423 176337802 /nfs/dbraw/zinc/33/78/02/176337802.db2.gz LVUGHOBOAQOANU-SECBINFHSA-N 0 1 222.288 1.195 10 10 BDCEMN C[C@H](O)[C@H]([NH3+])c1ccc2[nH]ccc2c1[O-] ZINC000089204350 177013345 /nfs/dbraw/zinc/01/33/45/177013345.db2.gz MAICYBKZWPYRAX-WKEGUHRASA-N 0 1 206.245 1.254 10 10 BDCEMN C[C@@H](N[C@@H](C)c1cn(C)nn1)c1ccccc1O ZINC000720596190 712856575 /nfs/dbraw/zinc/85/65/75/712856575.db2.gz PUXWYMGWLDRHMJ-ZJUUUORDSA-N 0 1 246.314 1.933 10 10 BDCEMN Nc1ccc(CCCCN2CCOCC2)cc1 ZINC000049826918 343121359 /nfs/dbraw/zinc/12/13/59/343121359.db2.gz SALAKQGKZTZEDY-UHFFFAOYSA-N 0 1 234.343 1.924 10 10 BDCEMN Cc1oc2ccc(O)c(O)c2c(=O)c1O ZINC000039096787 343382546 /nfs/dbraw/zinc/38/25/46/343382546.db2.gz ZKGMJXQRUGZMRC-UHFFFAOYSA-N 0 1 208.169 1.218 10 10 BDCEMN CN(C(=O)CN1CCCC1)c1ccc(N)cc1 ZINC000037271969 172307303 /nfs/dbraw/zinc/30/73/03/172307303.db2.gz WZFCLDKJJMFMPI-UHFFFAOYSA-N 0 1 233.315 1.327 10 10 BDCEMN C[C@@H](N[C@H](C)c1ccccc1O)c1cn(C)nn1 ZINC000720596182 712856546 /nfs/dbraw/zinc/85/65/46/712856546.db2.gz PUXWYMGWLDRHMJ-NXEZZACHSA-N 0 1 246.314 1.933 10 10 BDCEMN Cc1cc([C@@H]([NH3+])CO)c([O-])cc1Cl ZINC000072197916 178235766 /nfs/dbraw/zinc/23/57/66/178235766.db2.gz OEXCGUBVASKBAM-QMMMGPOBSA-N 0 1 201.653 1.346 10 10 BDCEMN O=C(c1ccc([O-])c(O)c1)C1CC[NH2+]CC1 ZINC000039098400 343382532 /nfs/dbraw/zinc/38/25/32/343382532.db2.gz NSSOZJXODJFTRK-UHFFFAOYSA-N 0 1 221.256 1.280 10 10 BDCEMN C[C@@H](c1ccccc1O)N1CCOCC1 ZINC000132448075 371824340 /nfs/dbraw/zinc/82/43/40/371824340.db2.gz DAZUOSXUZKPCFE-JTQLQIEISA-N 0 1 207.273 1.785 10 10 BDCEMN Oc1ccc(CNCc2ccncc2)cc1O ZINC000020139739 183269992 /nfs/dbraw/zinc/26/99/92/183269992.db2.gz YOMGSNDTZNVRCY-UHFFFAOYSA-N 0 1 230.267 1.783 10 10 BDCEMN [O-]c1ccc(Cl)cc1[C@@H]1COCC[NH2+]1 ZINC000082966759 183273975 /nfs/dbraw/zinc/27/39/75/183273975.db2.gz XUYIDURSYNSFJW-VIFPVBQESA-N 0 1 213.664 1.707 10 10 BDCEMN CCCN[C@@H]1c2ccc(N(C)C)cc2NC1=O ZINC000102453218 169290848 /nfs/dbraw/zinc/29/08/48/169290848.db2.gz RAMDOGNXYWXAAY-GFCCVEGCSA-N 0 1 233.315 1.745 10 10 BDCEMN CC[NH2+][C@H](C)C(=O)c1ccc([O-])c(O)c1 ZINC000033610782 170157176 /nfs/dbraw/zinc/15/71/76/170157176.db2.gz MMTPCMCJFNWHLO-SSDOTTSWSA-N 0 1 209.245 1.279 10 10 BDCEMN CNC(=O)[C@H](C)[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000042560523 173302947 /nfs/dbraw/zinc/30/29/47/173302947.db2.gz FUHCBHCNHGRRKC-ZETCQYMHSA-N 0 1 242.706 1.270 10 10 BDCEMN C[C@H](O)[C@H](C)[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000309037807 631807207 /nfs/dbraw/zinc/80/72/07/631807207.db2.gz JFPFSMUEXFARNC-YUMQZZPRSA-N 0 1 229.707 1.905 10 10 BDCEMN Cc1ccc(O)c(CN[C@@H](C)c2cn(C)nn2)c1 ZINC000720597890 712856741 /nfs/dbraw/zinc/85/67/41/712856741.db2.gz XNGKQZUWUPEXAY-JTQLQIEISA-N 0 1 246.314 1.680 10 10 BDCEMN Cc1cc(Cl)c(O)c([C@H]([NH3+])C(=O)[O-])c1 ZINC000072196224 178061539 /nfs/dbraw/zinc/06/15/39/178061539.db2.gz NKARBIBIVHGIRS-ZETCQYMHSA-N 0 1 215.636 1.438 10 10 BDCEMN Cc1cc([C@H]([NH3+])CO)c([O-])cc1Cl ZINC000072197915 178263296 /nfs/dbraw/zinc/26/32/96/178263296.db2.gz OEXCGUBVASKBAM-MRVPVSSYSA-N 0 1 201.653 1.346 10 10 BDCEMN Nc1ccc(CNC(=O)C(F)(F)F)cc1 ZINC000034266367 343267619 /nfs/dbraw/zinc/26/76/19/343267619.db2.gz FCVOVMIYANJKKG-UHFFFAOYSA-N 0 1 218.178 1.447 10 10 BDCEMN CCOC(=O)C(=C([O-])C[N+]#N)c1ccccc1 ZINC000584657988 490178792 /nfs/dbraw/zinc/17/87/92/490178792.db2.gz HOWIAPDITWACRD-NSHDSACASA-N 0 1 232.239 1.203 10 10 BDCEMN ONCc1cccc(Br)c1O ZINC000082987083 183172808 /nfs/dbraw/zinc/17/28/08/183172808.db2.gz RXRDALULBVXTDA-UHFFFAOYSA-N 0 1 218.050 1.634 10 10 BDCEMN C[NH2+][C@H](CO)c1ccc2[nH]ccc2c1[O-] ZINC000089204327 383947540 /nfs/dbraw/zinc/94/75/40/383947540.db2.gz OGVKBGIPWAUAFX-SNVBAGLBSA-N 0 1 206.245 1.126 10 10 BDCEMN Nc1ccc(Cc2nc([C@H]3CCCO3)n[nH]2)cc1 ZINC000072236637 384840727 /nfs/dbraw/zinc/84/07/27/384840727.db2.gz NGOORZPGNYQQAT-LLVKDONJSA-N 0 1 244.298 1.829 10 10 BDCEMN Nc1ccc(Cc2nnc([C@H]3CCCO3)[nH]2)cc1 ZINC000072236637 384840730 /nfs/dbraw/zinc/84/07/30/384840730.db2.gz NGOORZPGNYQQAT-LLVKDONJSA-N 0 1 244.298 1.829 10 10 BDCEMN CC(=O)[C@@H]1Cc2c(c(O)c3ccccc3c2O)O1 ZINC000265540751 135145314 /nfs/dbraw/zinc/14/53/14/135145314.db2.gz RYPOUKODPUOITK-MJVIPROJSA-N 0 1 244.246 1.428 10 10 BDCEMN CNC(=O)[C@@H](C)[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000042560526 173295332 /nfs/dbraw/zinc/29/53/32/173295332.db2.gz FUHCBHCNHGRRKC-SSDOTTSWSA-N 0 1 242.706 1.270 10 10 BDCEMN C[C@H]1COC[C@H](C)N1Cc1ccc(N)cc1 ZINC000091301839 177299751 /nfs/dbraw/zinc/29/97/51/177299751.db2.gz HENXFLISWTXENK-QWRGUYRKSA-N 0 1 220.316 1.878 10 10 BDCEMN COC(=O)c1sc2c(c1O)COC2 ZINC000584646129 358331217 /nfs/dbraw/zinc/33/12/17/358331217.db2.gz NMICXYHBBFYZQO-UHFFFAOYSA-N 0 1 200.215 1.271 10 10 BDCEMN CC[NH2+]Cc1cc(O)c([O-])c(Cl)c1 ZINC000306304733 359587755 /nfs/dbraw/zinc/58/77/55/359587755.db2.gz IOYQSPAHHQODLT-UHFFFAOYSA-N 0 1 201.653 1.861 10 10 BDCEMN N[C@@H](C[NH3+])c1c(F)ccc(Cl)c1[O-] ZINC000072200658 385324937 /nfs/dbraw/zinc/32/49/37/385324937.db2.gz CEULYKRLMGFITM-LURJTMIESA-N 0 1 204.632 1.143 10 10 BDCEMN CC[NH2+][C@@H](C)C(=O)c1ccc([O-])c(O)c1 ZINC000033610781 170138180 /nfs/dbraw/zinc/13/81/80/170138180.db2.gz MMTPCMCJFNWHLO-ZETCQYMHSA-N 0 1 209.245 1.279 10 10 BDCEMN C[C@@H]([NH2+]CC(=O)[O-])c1ccc(F)cc1O ZINC000062745593 175864286 /nfs/dbraw/zinc/86/42/86/175864286.db2.gz AZJMTFSJABXJLV-ZCFIWIBFSA-N 0 1 213.208 1.267 10 10 BDCEMN Cc1cccc(CN[C@@H](C)c2cn(C)nn2)c1O ZINC000720593773 712856692 /nfs/dbraw/zinc/85/66/92/712856692.db2.gz BQHRSSRNPDPJGG-JTQLQIEISA-N 0 1 246.314 1.680 10 10 BDCEMN [NH3+][C@H](CCO)c1cc(Br)ccc1[O-] ZINC000044232150 344988255 /nfs/dbraw/zinc/98/82/55/344988255.db2.gz YWXCAUMAAUBFGO-MRVPVSSYSA-N 0 1 246.104 1.537 10 10 BDCEMN Cc1cc(O)c2c(O)c(O)c(=O)cc-2o1 ZINC000014814596 384503753 /nfs/dbraw/zinc/50/37/53/384503753.db2.gz HEVICQKVVHUFCP-UHFFFAOYSA-N 0 1 208.169 1.218 10 10 BDCEMN CCN[C@H]1c2ccc(N(C)C3CC3)cc2NC1=O ZINC000036194551 170149730 /nfs/dbraw/zinc/14/97/30/170149730.db2.gz QGNAOWBUEHKCBL-ZDUSSCGKSA-N 0 1 245.326 1.888 10 10 BDCEMN COCCCN(C)c1ccc2c(c1)NC(=O)[C@@H]2N ZINC000062032102 174220776 /nfs/dbraw/zinc/22/07/76/174220776.db2.gz YJDSVUXJLVFJBB-GFCCVEGCSA-N 0 1 249.314 1.111 10 10 BDCEMN [O-]c1cccc(Cl)c1C[NH2+][C@@H]1C[C@H]1CO ZINC000380007425 712669788 /nfs/dbraw/zinc/66/97/88/712669788.db2.gz PTWYWAHRJZTKAH-OIBJUYFYSA-N 0 1 227.691 1.516 10 10 BDCEMN C[C@H]1C[C@@H](C(=O)[O-])C[N@@H+](Cc2ccccc2O)C1 ZINC000399049890 951628689 /nfs/dbraw/zinc/62/86/89/951628689.db2.gz KPTNWSISZYHDPU-CMPLNLGQSA-N 0 1 249.310 1.935 10 10 BDCEMN C[C@H]1CCCN(c2ccc3c(c2)NC(=O)[C@@H]3N)C1 ZINC000036193641 132340471 /nfs/dbraw/zinc/34/04/71/132340471.db2.gz HLFQGLHDOWCTSC-TVQRCGJNSA-N 0 1 245.326 1.875 10 10 BDCEMN CC(C)[NH2+][C@@H](C)C(=O)c1ccc([O-])c(O)c1 ZINC000000000608 167130326 /nfs/dbraw/zinc/13/03/26/167130326.db2.gz GPHUDPVNXDFRCO-QMMMGPOBSA-N 0 1 223.272 1.667 10 10 in-man BDCEMN COc1cc2oc(C)cc(=O)c2c(O)c1O ZINC000014814598 175029487 /nfs/dbraw/zinc/02/94/87/175029487.db2.gz PJUGYRBTUWDWFG-UHFFFAOYSA-N 0 1 222.196 1.521 10 10 BDCEMN C[C@@H]1COC[C@H](C)N1Cc1ccc(N)cc1 ZINC000091301838 177298726 /nfs/dbraw/zinc/29/87/26/177298726.db2.gz HENXFLISWTXENK-PHIMTYICSA-N 0 1 220.316 1.878 10 10 BDCEMN O=C([O-])c1cc(F)c(O)c([C@H]2CCC[NH2+]2)c1 ZINC000072202368 343071564 /nfs/dbraw/zinc/07/15/64/343071564.db2.gz XXLQZVUCUGXLHH-SECBINFHSA-N 0 1 225.219 1.654 10 10 BDCEMN CCCN(C)c1ccc2c(c1)NC(=O)[C@H]2NC ZINC000036194640 169089042 /nfs/dbraw/zinc/08/90/42/169089042.db2.gz DYTIJPWOTSDMPW-LBPRGKRZSA-N 0 1 233.315 1.745 10 10 BDCEMN CCNC(=O)[C@@H](C)N(C)Cc1ccc(N)cc1 ZINC000035360541 170086422 /nfs/dbraw/zinc/08/64/22/170086422.db2.gz ZDMHGROKJZFSSW-SNVBAGLBSA-N 0 1 235.331 1.225 10 10 BDCEMN C[C@@H](O)[C@@H](C)[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000309037804 631807471 /nfs/dbraw/zinc/80/74/71/631807471.db2.gz JFPFSMUEXFARNC-HTQZYQBOSA-N 0 1 229.707 1.905 10 10 BDCEMN C[C@H](NCc1ccccc1O)c1cn(C)nn1 ZINC000715857417 712537218 /nfs/dbraw/zinc/53/72/18/712537218.db2.gz IVNWXDPRTUOIMR-VIFPVBQESA-N 0 1 232.287 1.372 10 10 BDCEMN