smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1c2cc(CN3CCOCC3)c([O-])cc2[C@H](C)CC1(C)C ZINC000253495402 278075980 /nfs/dbraw/zinc/07/59/80/278075980.db2.gz CLDZFILPNCZUKG-CYBMUJFWSA-N -1 3 332.444 2.863 50 10 EFCAHM O=C([N-]N1C(=O)/C(=C\c2ccccc2)SC1=S)c1ccncc1 ZINC000001090146 471381446 /nfs/dbraw/zinc/38/14/46/471381446.db2.gz PJEQQFYYSRRNJI-JLHYYAGUSA-N -1 3 341.417 2.628 50 10 EFCAHM CCOC(=O)c1[n-]c2ccccc2c1/N=N/N1CCC(C(N)=O)CC1 ZINC000005053949 471485858 /nfs/dbraw/zinc/48/58/58/471485858.db2.gz AKJJEVYECLKFRO-QZQOTICOSA-N -1 3 343.387 2.541 50 10 EFCAHM CC1=NN(c2nc3ccccc3[n-]2)C(=O)C1=CNc1ccc(O)cc1 ZINC000100430140 472527669 /nfs/dbraw/zinc/52/76/69/472527669.db2.gz RYSJOKKYEREUMS-GXDHUFHOSA-N -1 3 333.351 2.987 50 10 EFCAHM CN(C)c1ccc(C=C2SC(=O)[N-]C2=O)cc1Br ZINC000002869716 282279888 /nfs/dbraw/zinc/27/98/88/282279888.db2.gz QANNJOPPUUVABX-UXBLZVDNSA-N -1 3 327.203 2.839 50 10 EFCAHM CC(C)=CCN1CCN(Cc2cc(Cl)ccc2[O-])C[C@H]1CCO ZINC000104510879 219391944 /nfs/dbraw/zinc/39/19/44/219391944.db2.gz YWPFBKOHXDTLDK-QGZVFWFLSA-N -1 3 338.879 2.880 50 10 EFCAHM [O-]c1ccc(Cl)cc1CN1CCc2nnc([C@H]3CCCO3)n2CC1 ZINC000020776517 212169998 /nfs/dbraw/zinc/16/99/98/212169998.db2.gz FZCOLHGWVVTVIC-OAHLLOKOSA-N -1 3 348.834 2.547 50 10 EFCAHM Cc1c([O-])c(CN2CCN(C)CC2)cc2c3ccccc3c(=O)oc12 ZINC000000406881 471354264 /nfs/dbraw/zinc/35/42/64/471354264.db2.gz LVVZSANZIHBBRG-UHFFFAOYSA-N -1 3 338.407 2.708 50 10 EFCAHM O=S(=O)([N-]c1ccc(O)cc1)c1ccc(Br)cc1 ZINC000000443468 471361087 /nfs/dbraw/zinc/36/10/87/471361087.db2.gz YSILONFCVSXASD-UHFFFAOYSA-N -1 3 328.187 2.956 50 10 EFCAHM CC(=O)N[C@@H](c1ccc2c(c1)OCO2)c1ccc2cccnc2c1[O-] ZINC000000444567 471361668 /nfs/dbraw/zinc/36/16/68/471361668.db2.gz OSGNNLHWJCMJJM-KRWDZBQOSA-N -1 3 336.347 2.895 50 10 EFCAHM CCOC(=O)c1ccc(NC(=S)NN=c2nc(C)cc(C)[n-]2)cc1 ZINC000000615126 471373450 /nfs/dbraw/zinc/37/34/50/471373450.db2.gz DLBOUYGSARJVGG-UHFFFAOYSA-N -1 3 345.428 2.584 50 10 EFCAHM Cc1c([O-])c(CNCc2ccncc2)cc2c3c(c(=O)oc12)CCC3 ZINC000005426650 471504418 /nfs/dbraw/zinc/50/44/18/471504418.db2.gz VOHCJIVUPLMTBZ-UHFFFAOYSA-N -1 3 336.391 2.981 50 10 EFCAHM CN(C)c1ccc(C=C2SC(=O)[N-]C2=O)cc1Br ZINC000012414053 282280750 /nfs/dbraw/zinc/28/07/50/282280750.db2.gz QANNJOPPUUVABX-POHAHGRESA-N -1 3 327.203 2.839 50 10 EFCAHM O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1ccc(OC(F)(F)F)cc1 ZINC000100409148 219098697 /nfs/dbraw/zinc/09/86/97/219098697.db2.gz ZAFHRCQWMCABCB-VMPITWQZSA-N -1 3 339.195 2.929 50 10 EFCAHM CC(=O)[C@H]1CCc2c(O)c3c(c([O-])c2C1)C(=O)c1ccccc1C3=O ZINC000005229154 471493990 /nfs/dbraw/zinc/49/39/90/471493990.db2.gz HIIVCLZCYLLSFS-JTQLQIEISA-N -1 3 336.343 2.567 50 10 EFCAHM CC(=O)[C@H]1CCc2c([O-])c3c(c(O)c2C1)C(=O)c1ccccc1C3=O ZINC000005229154 471493995 /nfs/dbraw/zinc/49/39/95/471493995.db2.gz HIIVCLZCYLLSFS-JTQLQIEISA-N -1 3 336.343 2.567 50 10 EFCAHM CCCCc1cc(=O)oc2c1ccc([O-])c2CN1CCN(C)CC1 ZINC000019367636 212022538 /nfs/dbraw/zinc/02/25/38/212022538.db2.gz KDKPNWODXFTQHZ-UHFFFAOYSA-N -1 3 330.428 2.589 50 10 biogenic EFCAHM COc1cc2c(cc1OC)[C@H](c1cc([N+](=O)[O-])ccc1[O-])NCC2 ZINC000005003188 295043244 /nfs/dbraw/zinc/04/32/44/295043244.db2.gz AOYBGADSRWIDOE-QGZVFWFLSA-N -1 3 330.340 2.553 50 10 EFCAHM COc1ccc([C@@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)cc1 ZINC000019909798 295217953 /nfs/dbraw/zinc/21/79/53/295217953.db2.gz KAHGBOHCJFKVGS-IBGZPJMESA-N -1 3 343.379 2.551 50 10 EFCAHM CCOC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2)ccc1O ZINC000000365604 471351947 /nfs/dbraw/zinc/35/19/47/471351947.db2.gz MBFZUXZRGOLPNQ-UHFFFAOYSA-N -1 3 335.381 2.678 50 10 EFCAHM O=C([N-]N1C(=O)/C(=C/c2cccs2)SC1=S)c1cccnc1 ZINC000002450561 471408989 /nfs/dbraw/zinc/40/89/89/471408989.db2.gz ICEBWZPOFRUNSX-XFFZJAGNSA-N -1 3 347.446 2.689 50 10 EFCAHM CCCC12CN3CC(CCC)(CN(C1)C3c1ccccc1[O-])C2O ZINC000019323553 471979854 /nfs/dbraw/zinc/97/98/54/471979854.db2.gz CMMLLECCYUHCIO-UHFFFAOYSA-N -1 3 330.472 2.970 50 10 biogenic EFCAHM COc1cccc([O-])c1CN1CCN(Cc2cccc(F)c2)CC1 ZINC000063855712 472821323 /nfs/dbraw/zinc/82/13/23/472821323.db2.gz VTDIKTTYEVITIG-UHFFFAOYSA-N -1 3 330.403 2.858 50 10 EFCAHM CC(=O)N1CCN(Cc2cc(-c3ccc(F)cc3)ccc2[O-])CC1 ZINC000023128858 202099736 /nfs/dbraw/zinc/09/97/36/202099736.db2.gz COCMXCCWDGWCGQ-UHFFFAOYSA-N -1 3 328.387 2.862 50 10 EFCAHM CCOC(=O)C1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000023281764 202101704 /nfs/dbraw/zinc/10/17/04/202101704.db2.gz LRSHQCDJTTWELX-UHFFFAOYSA-N -1 3 342.233 2.930 50 10 EFCAHM CN1CCN(Cc2c3c(C(=O)c4ccco4)coc3ccc2[O-])CC1 ZINC000217993493 241289948 /nfs/dbraw/zinc/28/99/48/241289948.db2.gz QQPLDSCLNSASEL-UHFFFAOYSA-N -1 3 340.379 2.710 50 10 biogenic EFCAHM Cc1ccnc(/N=c2\scc(-c3ccc(O)c(O)c3[O-])n2C)c1 ZINC000101721212 204019166 /nfs/dbraw/zinc/01/91/66/204019166.db2.gz RWQCXBFNMHVMLT-VLGSPTGOSA-N -1 3 329.381 2.806 50 10 EFCAHM CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1c([O-])ccc2ccccc21 ZINC000000230012 471339397 /nfs/dbraw/zinc/33/93/97/471339397.db2.gz CWGSCFDKBBQUHY-MRXNPFEDSA-N -1 3 326.352 2.736 50 10 EFCAHM O=C([N-]N1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccncc1 ZINC000001090147 471381060 /nfs/dbraw/zinc/38/10/60/471381060.db2.gz PJEQQFYYSRRNJI-RAXLEYEMSA-N -1 3 341.417 2.628 50 10 EFCAHM Cc1ccccc1[C@H]1CC(c2ccccc2[O-])=NN1S(C)(=O)=O ZINC000011692693 471757419 /nfs/dbraw/zinc/75/74/19/471757419.db2.gz VWEDLEFRMNARQW-MRXNPFEDSA-N -1 3 330.409 2.811 50 10 EFCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000013372530 471827160 /nfs/dbraw/zinc/82/71/60/471827160.db2.gz MMEOSEHSMKAOOM-UVTDQMKNSA-N -1 3 333.351 2.575 50 10 EFCAHM CC(C)=CCN1CCN(Cc2cc(Cl)ccc2[O-])C[C@@H]1CCO ZINC000020515911 212142328 /nfs/dbraw/zinc/14/23/28/212142328.db2.gz YWPFBKOHXDTLDK-KRWDZBQOSA-N -1 3 338.879 2.880 50 10 EFCAHM COc1cccc([O-])c1[C@H]1c2[nH]cnc2CCN1CCCSC ZINC000067490318 278018425 /nfs/dbraw/zinc/01/84/25/278018425.db2.gz YYVCJFXATWLWMQ-KRWDZBQOSA-N -1 3 333.457 2.825 50 10 EFCAHM COC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C)c2)cc1 ZINC000000268510 471341011 /nfs/dbraw/zinc/34/10/11/471341011.db2.gz CVCBWWLHDMNCCL-UHFFFAOYSA-N -1 3 336.369 2.680 50 10 EFCAHM [O-]c1cc(C2=Nn3c(nnc3-c3ccc(F)cc3)SC2)ccc1O ZINC000000527614 471368626 /nfs/dbraw/zinc/36/86/26/471368626.db2.gz BTSFZBFAMZEYPZ-UHFFFAOYSA-N -1 3 342.355 2.854 50 10 EFCAHM O=C([N-]N1C(=O)/C(=C\c2cccs2)SC1=S)c1cccnc1 ZINC000005376122 471502239 /nfs/dbraw/zinc/50/22/39/471502239.db2.gz ICEBWZPOFRUNSX-YRNVUSSQSA-N -1 3 347.446 2.689 50 10 EFCAHM CN1CCN([C@H](c2ccncc2)c2ccc3cccnc3c2[O-])CC1 ZINC000020507241 212141586 /nfs/dbraw/zinc/14/15/86/212141586.db2.gz NQXCTRCPZLXMMO-LJQANCHMSA-N -1 3 334.423 2.672 50 10 EFCAHM CCOc1ccc(OCC(=O)c2ccc([O-])c(C[NH+](C)C)c2[O-])cc1 ZINC000019879508 212079045 /nfs/dbraw/zinc/07/90/45/212079045.db2.gz JLEWDTXMIGXLEB-UHFFFAOYSA-N -1 3 345.395 2.820 50 10 EFCAHM O=c1cc(-c2ccco2)oc2ccc([O-])c(CN3CCOCC3)c12 ZINC000019794114 212068944 /nfs/dbraw/zinc/06/89/44/212068944.db2.gz YJHHTYMOUMTCIF-UHFFFAOYSA-N -1 3 327.336 2.591 50 10 EFCAHM COc1ccc(CN2CCN(c3ccccc3OC)CC2)c([O-])c1 ZINC000004981024 210348784 /nfs/dbraw/zinc/34/87/84/210348784.db2.gz WAVHZUBKSJRWQP-UHFFFAOYSA-N -1 3 328.412 2.732 50 10 EFCAHM CCOC(=O)c1c(C)n(C)c2cc(Br)c(O)c([O-])c21 ZINC000000448363 471361003 /nfs/dbraw/zinc/36/10/03/471361003.db2.gz IHNVIGMYLGNLIA-UHFFFAOYSA-N -1 3 328.162 2.837 50 10 biogenic EFCAHM CCCC12CN3CC(CCC)(CN(C1)C3c1ccc(O)cc1[O-])C2O ZINC000019320173 471978905 /nfs/dbraw/zinc/97/89/05/471978905.db2.gz RETGGOHTMLTFBH-UHFFFAOYSA-N -1 3 346.471 2.675 50 10 biogenic EFCAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C ZINC000004809524 210281986 /nfs/dbraw/zinc/28/19/86/210281986.db2.gz ABCFMOKWHLMJHX-UHFFFAOYSA-N -1 3 335.381 2.923 50 10 EFCAHM COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1c([O-])ccc2ccccc21 ZINC000000358480 471350295 /nfs/dbraw/zinc/35/02/95/471350295.db2.gz YFKPWFCWAQVSSK-MRXNPFEDSA-N -1 3 326.352 2.689 50 10 EFCAHM COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1c([O-])ccc2ccccc21 ZINC000000358477 471350402 /nfs/dbraw/zinc/35/04/02/471350402.db2.gz YFKPWFCWAQVSSK-INIZCTEOSA-N -1 3 326.352 2.689 50 10 EFCAHM [O-]c1ccc(Br)cc1CN1CCN(c2ccccn2)CC1 ZINC000004988017 471481428 /nfs/dbraw/zinc/48/14/28/471481428.db2.gz SQTXGDVAXOEVFI-UHFFFAOYSA-N -1 3 348.244 2.872 50 10 EFCAHM CN1CCN([C@@H](c2ccncc2)c2ccc3cccnc3c2[O-])CC1 ZINC000020507239 471991314 /nfs/dbraw/zinc/99/13/14/471991314.db2.gz NQXCTRCPZLXMMO-IBGZPJMESA-N -1 3 334.423 2.672 50 10 EFCAHM CC(=O)[C@@H]1CCc2c(O)c3c(c([O-])c2C1)C(=O)c1ccccc1C3=O ZINC000100662766 472528215 /nfs/dbraw/zinc/52/82/15/472528215.db2.gz HIIVCLZCYLLSFS-SNVBAGLBSA-N -1 3 336.343 2.567 50 10 EFCAHM CC(=O)[C@@H]1CCc2c([O-])c3c(c(O)c2C1)C(=O)c1ccccc1C3=O ZINC000100662766 472528219 /nfs/dbraw/zinc/52/82/19/472528219.db2.gz HIIVCLZCYLLSFS-SNVBAGLBSA-N -1 3 336.343 2.567 50 10 EFCAHM CN1C(=O)/C(=C\c2cc(Br)ccc2[O-])SC1=S ZINC000005008746 276871808 /nfs/dbraw/zinc/87/18/08/276871808.db2.gz AGTKZMUTWXCOFD-WEVVVXLNSA-N -1 3 330.228 2.986 50 10 EFCAHM O=C([N-]N1C(=O)/C(=C/c2ccccc2)SC1=S)c1cccnc1 ZINC000001107752 471382618 /nfs/dbraw/zinc/38/26/18/471382618.db2.gz IXGNQCFFVSVOSQ-LCYFTJDESA-N -1 3 341.417 2.628 50 10 EFCAHM O=C([N-]N1C(=O)/C(=C/c2cccs2)SC1=S)c1ccncc1 ZINC000001449336 471391857 /nfs/dbraw/zinc/39/18/57/471391857.db2.gz MSDKZEQZFTXKHY-FLIBITNWSA-N -1 3 347.446 2.689 50 10 EFCAHM O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1ccc(OC(F)(F)F)cc1 ZINC000100409152 219098207 /nfs/dbraw/zinc/09/82/07/219098207.db2.gz ZAFHRCQWMCABCB-YVMONPNESA-N -1 3 339.195 2.929 50 10 EFCAHM COc1cc2oc(-c3ccc(O)c(O)c3)cc([O-])c-2c(=O)c1OC ZINC000004098510 210119358 /nfs/dbraw/zinc/11/93/58/210119358.db2.gz IMEYGBIXGJLUIS-UHFFFAOYSA-N -1 3 330.292 2.594 50 10 biogenic,in-vitro EFCAHM CN1CCN([C@H](c2cccnc2)c2ccc3cccnc3c2[O-])CC1 ZINC000020507281 212141294 /nfs/dbraw/zinc/14/12/94/212141294.db2.gz HSRHOKLBADNCMO-LJQANCHMSA-N -1 3 334.423 2.672 50 10 EFCAHM Cc1cc([O-])c(CN2CCN(C)CC2)c2oc(=O)c3ccccc3c12 ZINC000020412557 212126389 /nfs/dbraw/zinc/12/63/89/212126389.db2.gz RQZAKFCNECPURT-UHFFFAOYSA-N -1 3 338.407 2.708 50 10 EFCAHM CCCCC12CN3CC(C)(CN(C1)C3c1cccc(OC)c1[O-])C2=O ZINC000019323578 212015607 /nfs/dbraw/zinc/01/56/07/212015607.db2.gz VKMAUCXZPJRLKB-UHFFFAOYSA-N -1 3 344.455 2.796 50 10 biogenic EFCAHM COc1ccc(C2=NN[C@H](c3ccc(OC)c(OC)c3)C2)c([O-])c1 ZINC000000535369 471369672 /nfs/dbraw/zinc/36/96/72/471369672.db2.gz JFONVXFESFZSJC-AWEZNQCLSA-N -1 3 328.368 2.857 50 10 EFCAHM O=C([N-]N1C(=O)/C(=C\c2cccs2)SC1=S)c1ccncc1 ZINC000001449335 471392602 /nfs/dbraw/zinc/39/26/02/471392602.db2.gz MSDKZEQZFTXKHY-DHZHZOJOSA-N -1 3 347.446 2.689 50 10 EFCAHM CCCC12CN3CC(CCC)(CN(C1)C3c1ccc(O)cc1[O-])C2=O ZINC000019323927 471979998 /nfs/dbraw/zinc/97/99/98/471979998.db2.gz PZQABICTUCSTHG-UHFFFAOYSA-N -1 3 344.455 2.883 50 10 biogenic EFCAHM CCn1nc(C)c(CN(CCOC)Cc2c([O-])cccc2OC)c1C ZINC000055255567 214296426 /nfs/dbraw/zinc/29/64/26/214296426.db2.gz PFZGBMRNKWIGPS-UHFFFAOYSA-N -1 3 347.459 2.883 50 10 EFCAHM COc1ccc([C@@H]2CC(c3ccccc3[O-])=NN2C=O)cc1OC ZINC000066091604 215008732 /nfs/dbraw/zinc/00/87/32/215008732.db2.gz XDCJABUHKANNPE-HNNXBMFYSA-N -1 3 326.352 2.717 50 10 EFCAHM CC(=O)N1c2cc(CN3CCOCC3)c([O-])cc2[C@@H](C)CC1(C)C ZINC000253495403 244003921 /nfs/dbraw/zinc/00/39/21/244003921.db2.gz CLDZFILPNCZUKG-ZDUSSCGKSA-N -1 3 332.444 2.863 50 10 EFCAHM CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccc(O)cc1[O-])C2=O ZINC000019320184 278706554 /nfs/dbraw/zinc/70/65/54/278706554.db2.gz NNYJMNKSDUDQOW-UHFFFAOYSA-N -1 3 344.455 2.595 50 10 biogenic EFCAHM CC(=O)N[C@H](c1ccc2c(c1)OCO2)c1ccc2cccnc2c1[O-] ZINC000000444568 471361051 /nfs/dbraw/zinc/36/10/51/471361051.db2.gz OSGNNLHWJCMJJM-QGZVFWFLSA-N -1 3 336.347 2.895 50 10 EFCAHM Cc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3cccnc3)C2=O)o1 ZINC000003270717 471439300 /nfs/dbraw/zinc/43/93/00/471439300.db2.gz PFWJVWYJEMPVMX-KPKJPENVSA-N -1 3 345.405 2.529 50 10 EFCAHM CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccccc1[O-])C2=O ZINC000019323625 471979959 /nfs/dbraw/zinc/97/99/59/471979959.db2.gz GDXGFGBYTHZOBN-UHFFFAOYSA-N -1 3 334.419 2.549 50 10 biogenic EFCAHM CC(C)(C)OC(=O)N(CCO)Cc1cc(Br)ccc1[O-] ZINC000047218847 472672587 /nfs/dbraw/zinc/67/25/87/472672587.db2.gz YFNZPSVBCBMUEW-UHFFFAOYSA-N -1 3 346.221 2.884 50 10 EFCAHM COc1ccc([C@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)cc1 ZINC000019909795 212082559 /nfs/dbraw/zinc/08/25/59/212082559.db2.gz KAHGBOHCJFKVGS-LJQANCHMSA-N -1 3 343.379 2.551 50 10 EFCAHM Cc1ccccc1[C@@H]1CC(c2ccccc2[O-])=NN1S(C)(=O)=O ZINC000011692692 211234960 /nfs/dbraw/zinc/23/49/60/211234960.db2.gz VWEDLEFRMNARQW-INIZCTEOSA-N -1 3 330.409 2.811 50 10 EFCAHM Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)[N-]c3ccc(O)cc3)cc12 ZINC000010274253 211159436 /nfs/dbraw/zinc/15/94/36/211159436.db2.gz MQNOBIWPFJCCAL-UHFFFAOYSA-N -1 3 344.392 2.651 50 10 EFCAHM CCOC(=O)c1cc([N-]S(=O)(=O)c2ccccc2C)ccc1O ZINC000000365554 471352069 /nfs/dbraw/zinc/35/20/69/471352069.db2.gz QGCTVRYSBWWPIN-UHFFFAOYSA-N -1 3 335.381 2.678 50 10 EFCAHM COc1ccc(N2CCN(C(=S)c3ccccc3[O-])CC2)cc1 ZINC000001443324 471392326 /nfs/dbraw/zinc/39/23/26/471392326.db2.gz WJGZZZKUJZOTGH-UHFFFAOYSA-N -1 3 328.437 2.899 50 10 EFCAHM COc1ccc2nc(SCC(=O)c3ccc([O-])c(O)c3)[nH]c2c1 ZINC000002876279 471426730 /nfs/dbraw/zinc/42/67/30/471426730.db2.gz APROZIDTZCKCHQ-UHFFFAOYSA-N -1 3 330.365 2.958 50 10 EFCAHM COc1cc2c(cc1OC)[C@@H](c1cc([N+](=O)[O-])ccc1[O-])NCC2 ZINC000005003189 295041577 /nfs/dbraw/zinc/04/15/77/295041577.db2.gz AOYBGADSRWIDOE-KRWDZBQOSA-N -1 3 330.340 2.553 50 10 EFCAHM CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1c([O-])ccc2ccccc21 ZINC000000230015 471339268 /nfs/dbraw/zinc/33/92/68/471339268.db2.gz CWGSCFDKBBQUHY-INIZCTEOSA-N -1 3 326.352 2.736 50 10 EFCAHM CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1[O-])C2=O ZINC000019323159 471980275 /nfs/dbraw/zinc/98/02/75/471980275.db2.gz BKCNBHKSEHFEMW-UHFFFAOYSA-N -1 3 328.456 2.890 50 10 biogenic EFCAHM COc1cccc([O-])c1[C@@H]1c2[nH]cnc2CCN1CCCSC ZINC000067490316 472039894 /nfs/dbraw/zinc/03/98/94/472039894.db2.gz YYVCJFXATWLWMQ-QGZVFWFLSA-N -1 3 333.457 2.825 50 10 EFCAHM C[C@@H](NC(=O)c1c[n-]c2c(F)cccc2c1=O)c1ccccc1O ZINC000097492468 472498709 /nfs/dbraw/zinc/49/87/09/472498709.db2.gz XWKADFLSKOJLEZ-SNVBAGLBSA-N -1 3 326.327 2.864 50 10 EFCAHM COc1ccc([C@H]2CC(c3ccccc3[O-])=NN2C=O)cc1OC ZINC000066091605 473044933 /nfs/dbraw/zinc/04/49/33/473044933.db2.gz XDCJABUHKANNPE-OAHLLOKOSA-N -1 3 326.352 2.717 50 10 EFCAHM Cc1ccc(/N=c2\scc(-c3ccc(O)c(O)c3[O-])n2C)nc1 ZINC000101718622 219159210 /nfs/dbraw/zinc/15/92/10/219159210.db2.gz IJDUTGKTKPOFSW-VLGSPTGOSA-N -1 3 329.381 2.806 50 10 EFCAHM CCOC(CC)=c1c(=O)n(-c2ccc(F)cc2)[n-]c1=CC(=O)OC ZINC000019894229 212080371 /nfs/dbraw/zinc/08/03/71/212080371.db2.gz UVDZLHPQWFPJIF-JQIJEIRASA-N -1 3 334.347 2.792 50 10 EFCAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000013615037 471834615 /nfs/dbraw/zinc/83/46/15/471834615.db2.gz UETFHPNZJPQCMX-XNTDXEJSSA-N -1 3 347.378 2.883 50 10 EFCAHM [O-]c1ccc(Cl)cc1CN1CCc2nnc([C@@H]3CCCO3)n2CC1 ZINC000020776514 212170548 /nfs/dbraw/zinc/17/05/48/212170548.db2.gz FZCOLHGWVVTVIC-HNNXBMFYSA-N -1 3 348.834 2.547 50 10 EFCAHM CCc1ccc(OCC(=O)c2ccc([O-])c(C[NH+](C)C)c2[O-])cc1 ZINC000019867822 212077286 /nfs/dbraw/zinc/07/72/86/212077286.db2.gz IHEGQIIWPSGKLO-UHFFFAOYSA-N -1 3 329.396 2.984 50 10 EFCAHM C[C@H](NC(=O)c1c[n-]c2c(F)cccc2c1=O)c1ccccc1O ZINC000097492467 219029716 /nfs/dbraw/zinc/02/97/16/219029716.db2.gz XWKADFLSKOJLEZ-JTQLQIEISA-N -1 3 326.327 2.864 50 10 EFCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(Br)cc2)S1 ZINC000016138764 277023686 /nfs/dbraw/zinc/02/36/86/277023686.db2.gz AXAFTXDPGOIXOL-POHAHGRESA-N -1 3 325.187 2.556 50 10 EFCAHM N=C1/C(=C/c2ccc([O-])cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000013939883 295023564 /nfs/dbraw/zinc/02/35/64/295023564.db2.gz YSYOUYKOGRQXMB-PVQOWZLTSA-N -1 3 340.286 2.574 50 10 EFCAHM COc1ccc(C2=NN[C@@H](c3ccc(OC)c(OC)c3)C2)c([O-])c1 ZINC000000535368 471369241 /nfs/dbraw/zinc/36/92/41/471369241.db2.gz JFONVXFESFZSJC-CQSZACIVSA-N -1 3 328.368 2.857 50 10 EFCAHM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000015974283 471922520 /nfs/dbraw/zinc/92/25/20/471922520.db2.gz HJLASCSOTBGJGV-GDNBJRDFSA-N -1 3 347.378 2.883 50 10 EFCAHM Cc1cccc(/N=c2\scc(-c3ccc(O)c(O)c3[O-])n2C)n1 ZINC000101723487 219159120 /nfs/dbraw/zinc/15/91/20/219159120.db2.gz KNCFWYNFIHGFRE-VLGSPTGOSA-N -1 3 329.381 2.806 50 10 EFCAHM CCOC(=O)N1CCN(Cc2cc(-c3ccccn3)ccc2[O-])CC1 ZINC000299793000 258098257 /nfs/dbraw/zinc/09/82/57/258098257.db2.gz HMUSOGVOHQCPMP-UHFFFAOYSA-N -1 3 341.411 2.728 50 10 EFCAHM CCOc1cc(N=Nc2c[nH]c(=O)[n-]c2=O)c2ccccc2c1N ZINC000071767000 544459581 /nfs/dbraw/zinc/45/95/81/544459581.db2.gz MSQSKIVJQCIVAN-QZQOTICOSA-N -1 3 325.328 2.613 50 10 EFCAHM CN1CCN([C@@H](c2cccnc2)c2ccc3cccnc3c2[O-])CC1 ZINC000020507279 471991534 /nfs/dbraw/zinc/99/15/34/471991534.db2.gz HSRHOKLBADNCMO-IBGZPJMESA-N -1 3 334.423 2.672 50 10 EFCAHM