smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000003441657 181020376 /nfs/dbraw/zinc/02/03/76/181020376.db2.gz CYNLKHYCTVXKQK-UHFFFAOYSA-N 0 1 317.197 3.376 50 10 DGCAMN COC(=O)c1c(C)oc2ccc([O-])c(C[N@@H+]3CCC[C@H](C)C3)c21 ZINC000005182564 181214347 /nfs/dbraw/zinc/21/43/47/181214347.db2.gz VFMWMPLQLSVWSN-NSHDSACASA-N 0 1 317.385 3.465 50 10 DGCAMN COC(=O)c1c(C)oc2ccc([O-])c(C[N@H+]3CCC[C@H](C)C3)c21 ZINC000005182564 181214350 /nfs/dbraw/zinc/21/43/50/181214350.db2.gz VFMWMPLQLSVWSN-NSHDSACASA-N 0 1 317.385 3.465 50 10 DGCAMN COc1cc2c(cc1OC)[C@H](c1cc(Cl)ccc1[O-])[NH2+]CC2 ZINC000019831527 182154812 /nfs/dbraw/zinc/15/48/12/182154812.db2.gz GEOZDSWKUCIYRL-QGZVFWFLSA-N 0 1 319.788 3.298 50 10 DGCAMN O=[N+]([O-])c1ccc([O-])c(C[N@H+]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000069527866 431195876 /nfs/dbraw/zinc/19/58/76/431195876.db2.gz NOMIDKAFOMBAEY-JTQLQIEISA-N 0 1 304.268 3.075 50 10 DGCAMN O=[N+]([O-])c1ccc([O-])c(C[N@H+]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000069527868 280369259 /nfs/dbraw/zinc/36/92/59/280369259.db2.gz NOMIDKAFOMBAEY-SNVBAGLBSA-N 0 1 304.268 3.075 50 10 DGCAMN COc1ccc(CN[C@@H](Cn2cncn2)c2ccccc2)cc1C ZINC000071796160 431291074 /nfs/dbraw/zinc/29/10/74/431291074.db2.gz GNCDSYNQMSTFQE-SFHVURJKSA-N 0 1 322.412 3.126 50 10 DGCAMN O=C1NC(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N1 ZINC000008914310 431418847 /nfs/dbraw/zinc/41/88/47/431418847.db2.gz GOWGJQIIZCABJB-UHFFFAOYSA-N 0 1 314.322 3.021 50 10 DGCAMN COc1ccccc1-n1ccnc1-c1ccc([O-])c(C[NH+](C)C)c1 ZINC000071763220 191027354 /nfs/dbraw/zinc/02/73/54/191027354.db2.gz SYMDLNQTGPSUPN-UHFFFAOYSA-N 0 1 323.396 3.315 50 10 DGCAMN Cc1cc2oc(=O)cc(C)c2c([O-])c1C[N@@H+]1CCC[C@@H](C)C1 ZINC000020412197 292026660 /nfs/dbraw/zinc/02/66/60/292026660.db2.gz KTOWABLTUGFCRB-LLVKDONJSA-N 0 1 301.386 3.347 50 10 biogenic DGCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl ZINC000000050606 431114039 /nfs/dbraw/zinc/11/40/39/431114039.db2.gz VVZJFICTTKPNCK-KVDBUQHUSA-N 0 1 324.767 3.358 50 10 DGCAMN Oc1ccc(Br)cc1CNc1cccc2[nH]nnc21 ZINC000001431751 431225329 /nfs/dbraw/zinc/22/53/29/431225329.db2.gz OYILIKZJLTUESG-UHFFFAOYSA-N 0 1 319.162 3.038 50 10 DGCAMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1C1CCCCC1 ZINC000002936068 431279477 /nfs/dbraw/zinc/27/94/77/431279477.db2.gz NIEXVSTZYHFUHZ-UHFFFAOYSA-N 0 1 315.373 3.200 50 10 DGCAMN C[C@@H]1c2ccsc2CCN1Cc1cc2c(cc1O)OCO2 ZINC000008186849 431384102 /nfs/dbraw/zinc/38/41/02/431384102.db2.gz IVNQJTWKMIEPSK-SNVBAGLBSA-N 0 1 303.383 3.302 50 10 DGCAMN Cc1cc(C=C2NC(=O)NC2=O)c(C)n1-c1cccc(C)c1C ZINC000013809790 431568491 /nfs/dbraw/zinc/56/84/91/431568491.db2.gz FCPLCLSBSPRYSN-DHDCSXOGSA-N 0 1 309.369 3.096 50 10 DGCAMN Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccccc1O ZINC000004678685 181135920 /nfs/dbraw/zinc/13/59/20/181135920.db2.gz OCIOVNSGKNSLJX-UHFFFAOYSA-N 0 1 323.352 3.134 50 10 DGCAMN O=C1NC(=O)N(C2CCCCC2)C(=O)C1=CC=Cc1ccco1 ZINC000017027743 280277149 /nfs/dbraw/zinc/27/71/49/280277149.db2.gz PEPFVDSMVQEEGF-NDUUIVGLSA-N 0 1 314.341 3.471 50 10 DGCAMN CN(Cc1ccccc1O)C(=O)c1cc(-c2ccccc2)[nH]n1 ZINC000042117771 431861834 /nfs/dbraw/zinc/86/18/34/431861834.db2.gz YGVCDVOQTNYIGL-UHFFFAOYSA-N 0 1 307.353 3.055 50 10 DGCAMN Cc1cc(O)ccc1NS(=O)(=O)c1cc(F)ccc1Cl ZINC000151877538 432284877 /nfs/dbraw/zinc/28/48/77/432284877.db2.gz MUNQNZJTEYBEKR-UHFFFAOYSA-N 0 1 315.753 3.294 50 10 DGCAMN CCCCN1C(=O)NC(=O)C(=Cc2c[nH]c3ccccc23)C1=O ZINC000017043397 182070903 /nfs/dbraw/zinc/07/09/03/182070903.db2.gz WMPXHSAJCUSKCF-LCYFTJDESA-N 0 1 311.341 3.270 50 10 DGCAMN COCc1cc(C[NH+]2CCC(C)CC2)c([O-])c2ncccc12 ZINC000021964221 182300729 /nfs/dbraw/zinc/30/07/29/182300729.db2.gz QPMKGHCNJSRHSS-UHFFFAOYSA-N 0 1 300.402 3.319 50 10 DGCAMN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\C=C\c1ccccc1 ZINC000002068512 431245447 /nfs/dbraw/zinc/24/54/47/431245447.db2.gz GJZBEHWMAWWIHF-MAHQCVNESA-N 0 1 324.767 3.358 50 10 DGCAMN Cc1cc(CN(C)Cc2cc(-c3ccccn3)ccc2O)on1 ZINC000011912594 431488287 /nfs/dbraw/zinc/48/82/87/431488287.db2.gz RJKPVTRMCNJVOR-UHFFFAOYSA-N 0 1 309.369 3.383 50 10 DGCAMN Cc1ccc(F)cc1NC=C1C(=O)OC2(CCCCC2)OC1=O ZINC000023127167 431635881 /nfs/dbraw/zinc/63/58/81/431635881.db2.gz QUQVJQLWPVJTIP-UHFFFAOYSA-N 0 1 319.332 3.190 50 10 DGCAMN CN1C(=O)NC(=O)C(=Cc2cccc(Oc3ccccc3)c2)C1=O ZINC000006638271 181363941 /nfs/dbraw/zinc/36/39/41/181363941.db2.gz AKCHFOGVWSRYOF-PTNGSMBKSA-N 0 1 322.320 3.411 50 10 DGCAMN COc1cc2c(cc1OC)[C@@H](c1cc(Cl)ccc1[O-])[NH2+]CC2 ZINC000019831530 182154987 /nfs/dbraw/zinc/15/49/87/182154987.db2.gz GEOZDSWKUCIYRL-KRWDZBQOSA-N 0 1 319.788 3.298 50 10 DGCAMN COC(=O)c1c(C)oc2ccc([O-])c(C[NH+]3CCC(C)CC3)c21 ZINC000005010549 431305374 /nfs/dbraw/zinc/30/53/74/431305374.db2.gz KIEHUCJAALZXKW-UHFFFAOYSA-N 0 1 317.385 3.465 50 10 DGCAMN O=C1NC(=O)C(=Cc2ccc(-c3cccc(Cl)c3)o2)C(=O)N1 ZINC000009012854 431420373 /nfs/dbraw/zinc/42/03/73/431420373.db2.gz GEHYVUBPZULCLR-UHFFFAOYSA-N 0 1 316.700 3.190 50 10 DGCAMN C[C@H]1c2ccsc2CCN1Cc1cc2c(cc1O)OCO2 ZINC000008186852 280136352 /nfs/dbraw/zinc/13/63/52/280136352.db2.gz IVNQJTWKMIEPSK-JTQLQIEISA-N 0 1 303.383 3.302 50 10 DGCAMN CN(C)c1ccc(CNCc2cccc3c2OCCCO3)cc1 ZINC000047496025 431911162 /nfs/dbraw/zinc/91/11/62/431911162.db2.gz NMVQMNOSIADDML-UHFFFAOYSA-N 0 1 312.413 3.204 50 10 DGCAMN CN(C)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000055543518 431983356 /nfs/dbraw/zinc/98/33/56/431983356.db2.gz WYWUHVLQLVRQAG-UHFFFAOYSA-N 0 1 313.420 3.214 50 10 DGCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1[N+](=O)[O-] ZINC000100497516 431982287 /nfs/dbraw/zinc/98/22/87/431982287.db2.gz BAOHVZBIUZSNOE-SDNWHVSQSA-N 0 1 322.324 3.313 50 10 DGCAMN O=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1O)N[C@H]2c1ccccc1O ZINC000013778126 304702669 /nfs/dbraw/zinc/70/26/69/304702669.db2.gz VPRRXGCLWRHPQO-DJDHSFSDSA-N 0 1 323.392 3.469 50 10 DGCAMN COc1ccccc1C[NH2+]Cc1cc(Br)ccc1[O-] ZINC000040477061 183074959 /nfs/dbraw/zinc/07/49/59/183074959.db2.gz HDQYHJLKEZLGHY-UHFFFAOYSA-N 0 1 322.202 3.453 50 10 DGCAMN Cc1cc(=O)oc2c1ccc([O-])c2C[N@@H+](C)Cc1ccccc1 ZINC000000037965 431115177 /nfs/dbraw/zinc/11/51/77/431115177.db2.gz FDYJCKROLXALAM-UHFFFAOYSA-N 0 1 309.365 3.439 50 10 aggregator,biogenic DGCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccco1 ZINC000001266106 431216203 /nfs/dbraw/zinc/21/62/03/431216203.db2.gz RJAGHGTWLAORIL-CSKARUKUSA-N 0 1 316.313 3.090 50 10 DGCAMN CN(C)c1ccc(CNC(=O)c2ccc(O)c(Cl)c2)cc1 ZINC000023956811 431640462 /nfs/dbraw/zinc/64/04/62/431640462.db2.gz ZKZNLSQWOMVBGY-UHFFFAOYSA-N 0 1 304.777 3.042 50 10 DGCAMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1c(C)cc(C)cc1C ZINC000013126393 301035292 /nfs/dbraw/zinc/03/52/92/301035292.db2.gz KRIZXBAQWIVUNA-CXUHLZMHSA-N 0 1 323.396 3.200 50 10 DGCAMN C[C@@H](c1ccccc1)N(Cc1ccccc1O)C(=O)CN(C)C ZINC000135237112 432107741 /nfs/dbraw/zinc/10/77/41/432107741.db2.gz PMLXKWGCZQOKDO-HNNXBMFYSA-N 0 1 312.413 3.044 50 10 DGCAMN Oc1ccc(Cl)cc1CN1CCN(Cc2ccccc2)CC1 ZINC000019635085 182134218 /nfs/dbraw/zinc/13/42/18/182134218.db2.gz CLNLJBXCSNSBRR-UHFFFAOYSA-N 0 1 316.832 3.363 50 10 DGCAMN COC(=O)c1oc(CN(C)Cc2ccc(N(C)C)cc2)cc1C ZINC000058440138 292039199 /nfs/dbraw/zinc/03/91/99/292039199.db2.gz FREPGXJKFQODHC-UHFFFAOYSA-N 0 1 316.401 3.073 50 10 DGCAMN CC[C@@H](N[C@H](C)c1nnc2n1CCCC2)c1ccccc1O ZINC000156092581 400708276 /nfs/dbraw/zinc/70/82/76/400708276.db2.gz GIQPGCHGQCYAJH-TZMCWYRMSA-N 0 1 300.406 3.122 50 10 DGCAMN COc1ccc(CN[C@@H](c2n[nH]c(C)n2)c2ccccc2)cc1C ZINC000069168905 431168558 /nfs/dbraw/zinc/16/85/58/431168558.db2.gz CHUSGCWCPMNTSU-GOSISDBHSA-N 0 1 322.412 3.309 50 10 DGCAMN S=C(NCc1ccco1)SCc1cn2ccccc2n1 ZINC000004137169 181078038 /nfs/dbraw/zinc/07/80/38/181078038.db2.gz ZRECTPYPNSRBFR-UHFFFAOYSA-N 0 1 303.412 3.235 50 10 DGCAMN Cc1cc(O)c(CN2CCN(Cc3cccs3)CC2)cc1C ZINC000024979909 182396787 /nfs/dbraw/zinc/39/67/87/182396787.db2.gz BIZJIGUMWWPSRS-UHFFFAOYSA-N 0 1 316.470 3.388 50 10 DGCAMN COc1cccc(C[NH2+]Cc2cc(Br)ccc2[O-])c1 ZINC000040477062 183075373 /nfs/dbraw/zinc/07/53/73/183075373.db2.gz HXVUKUIKYSGAHY-UHFFFAOYSA-N 0 1 322.202 3.453 50 10 DGCAMN Cc1noc(CN(Cc2ccccc2O)C2CCCCC2)n1 ZINC000069379981 431183641 /nfs/dbraw/zinc/18/36/41/431183641.db2.gz PYQCEEYNUMKUJX-UHFFFAOYSA-N 0 1 301.390 3.419 50 10 DGCAMN Cc1ccc(N2C(=O)C(=Cc3ccoc3)C(=O)NC2=S)cc1 ZINC000001301769 431220900 /nfs/dbraw/zinc/22/09/00/431220900.db2.gz BLHNSZIUBRQFRR-MDWZMJQESA-N 0 1 312.350 3.260 50 10 DGCAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CC=Cc1ccco1 ZINC000008994178 431417470 /nfs/dbraw/zinc/41/74/70/431417470.db2.gz IWSCRHCKSMAHNO-VVGDYKIKSA-N 0 1 322.320 3.338 50 10 DGCAMN C[NH+](C)CCN(Cc1ccsc1)Cc1cccc(F)c1[O-] ZINC000055107460 431977178 /nfs/dbraw/zinc/97/71/78/431977178.db2.gz ABJWCTQMZJJCEK-UHFFFAOYSA-N 0 1 308.422 3.157 50 10 DGCAMN CC[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccccc1O ZINC000156092362 400708658 /nfs/dbraw/zinc/70/86/58/400708658.db2.gz GIQPGCHGQCYAJH-GXTWGEPZSA-N 0 1 300.406 3.122 50 10 DGCAMN Cc1cc(O)c(CN(C)CC(=O)N(C)C2CCCCC2)cc1C ZINC000048354151 431924586 /nfs/dbraw/zinc/92/45/86/431924586.db2.gz KWKAWSQUGQDVHP-UHFFFAOYSA-N 0 1 318.461 3.232 50 10 DGCAMN CN(C)c1ccc(C=Cc2nc(-c3ccccc3O)n[nH]2)cc1 ZINC000103908901 432012960 /nfs/dbraw/zinc/01/29/60/432012960.db2.gz BDUNEPAPYGLHOG-XFXZXTDPSA-N 0 1 306.369 3.414 50 10 DGCAMN COc1cc(Br)cc(CNCc2ccco2)c1O ZINC000069599339 431203537 /nfs/dbraw/zinc/20/35/37/431203537.db2.gz IJCKATNDQZZZCS-UHFFFAOYSA-N 0 1 312.163 3.046 50 10 DGCAMN COc1ccc(CN[C@H](Cn2cncn2)c2ccccc2)cc1C ZINC000071796161 431288491 /nfs/dbraw/zinc/28/84/91/431288491.db2.gz GNCDSYNQMSTFQE-GOSISDBHSA-N 0 1 322.412 3.126 50 10 DGCAMN Cc1cc(C=C2NC(=O)NC2=O)c(C)n1-c1cccc(Cl)c1 ZINC000013801717 431569727 /nfs/dbraw/zinc/56/97/27/431569727.db2.gz IOOVPPWESCVTJM-AUWJEWJLSA-N 0 1 315.760 3.132 50 10 DGCAMN Oc1ccc2c3nc4n[nH]cc4c(-c4cccnc4)c3oc2c1O ZINC000218393137 280453731 /nfs/dbraw/zinc/45/37/31/280453731.db2.gz UDAYOUVUGWLMDP-UHFFFAOYSA-N 0 1 318.292 3.331 50 10 DGCAMN CCOCc1cc(C[NH+]2CCCCC2)c([O-])c2ncccc12 ZINC000020439846 182217784 /nfs/dbraw/zinc/21/77/84/182217784.db2.gz KUMCHJLNLJMFRJ-UHFFFAOYSA-N 0 1 300.402 3.463 50 10 DGCAMN [O-]c1ccc(-c2cnccn2)cc1C[NH2+]CCc1ccc(F)cc1 ZINC000020452692 182218531 /nfs/dbraw/zinc/21/85/31/182218531.db2.gz GVEUYXGXTXUOFC-UHFFFAOYSA-N 0 1 323.371 3.321 50 10 DGCAMN O=C1NN=C(C(F)(F)F)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000100408768 284912980 /nfs/dbraw/zinc/91/29/80/284912980.db2.gz NZZVCOUGVDIHBO-XBXARRHUSA-N 0 1 324.089 3.337 50 10 DGCAMN C[C@H]1C(=O)[C@@H](C)[C@H](c2ccccc2O)N[C@H]1c1ccccc1O ZINC000012436621 400148177 /nfs/dbraw/zinc/14/81/77/400148177.db2.gz KRXSFOJTJIEHNA-FVEFGIFQSA-N 0 1 311.381 3.325 50 10 DGCAMN Cc1ccccc1N1C(=O)C(=Cc2ccco2)C(=O)NC1=S ZINC000001300873 431220074 /nfs/dbraw/zinc/22/00/74/431220074.db2.gz BVLXBSJBJYWXAG-FMIVXFBMSA-N 0 1 312.350 3.260 50 10 DGCAMN C[C@H](O)C[NH2+]Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000821336588 1091640839 /nfs/dbraw/zinc/64/08/39/1091640839.db2.gz HHKGYZNWBKIKIQ-NSHDSACASA-N 0 1 314.410 3.139 50 10 DGCAMN CCn1nc(C)c(CN(C)Cc2ccc(N(C)C)cc2)c1C ZINC000095430340 185362780 /nfs/dbraw/zinc/36/27/80/185362780.db2.gz PTGMGKFTFCPZOH-UHFFFAOYSA-N 0 1 300.450 3.218 50 10 DGCAMN CN(C)c1ccc([C@H]2NC[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000019584917 182131881 /nfs/dbraw/zinc/13/18/81/182131881.db2.gz WSWBHMYQXHYXQX-IRXDYDNUSA-N 0 1 313.357 3.021 50 10 DGCAMN O=C1NC(=O)C(=Cc2ccc(-c3ccccc3Cl)o2)C(=O)N1 ZINC000002913765 431276548 /nfs/dbraw/zinc/27/65/48/431276548.db2.gz YWXCDCGCZIUXRR-UHFFFAOYSA-N 0 1 316.700 3.190 50 10 DGCAMN Cc1ccc(NC(=O)c2[n-]cnc2N=NN2CCCCC2)cc1 ZINC000008656788 431401082 /nfs/dbraw/zinc/40/10/82/431401082.db2.gz CVUAMTDJXWTFCK-QZQOTICOSA-N 0 1 312.377 3.455 50 10 DGCAMN Cc1cc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)no1 ZINC000008580718 431402015 /nfs/dbraw/zinc/40/20/15/431402015.db2.gz GMGDJIFHXYSDPD-UHFFFAOYSA-N 0 1 322.777 3.244 50 10 DGCAMN Oc1ccc2cc(Br)ccc2c1CN1CCOCC1 ZINC000025285858 431651082 /nfs/dbraw/zinc/65/10/82/431651082.db2.gz NNWSWCYZKPSEBI-UHFFFAOYSA-N 0 1 322.202 3.140 50 10 DGCAMN Cc1cc(C(=O)N2CCc3nc[nH]c3C2)c(C)n1-c1ccccc1 ZINC000095362534 431923555 /nfs/dbraw/zinc/92/35/55/431923555.db2.gz OCHNMRISSZRKRN-UHFFFAOYSA-N 0 1 320.396 3.016 50 10 DGCAMN C[C@H]1C(=O)[C@@H](C)[C@H](c2ccccc2O)N[C@@H]1c1ccccc1O ZINC000229899671 432723310 /nfs/dbraw/zinc/72/33/10/432723310.db2.gz KRXSFOJTJIEHNA-KZBLUPIWSA-N 0 1 311.381 3.325 50 10 DGCAMN c1onc2c1CN(C1CCN(c3ccc4c(c3)CCC4)CC1)CC2 ZINC000670471964 547758907 /nfs/dbraw/zinc/75/89/07/547758907.db2.gz XWBQGOYEGQFSPR-UHFFFAOYSA-N 0 1 323.440 3.190 50 10 DGCAMN COc1cccc(C=C2C(=O)NN(c3ccccc3)C2=O)c1OC ZINC000002125512 180911567 /nfs/dbraw/zinc/91/15/67/180911567.db2.gz QYKFXJGSUZEMRR-KAMYIIQDSA-N 0 1 324.336 3.006 50 10 DGCAMN CCOC(=O)C1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1 ZINC000004980505 181183591 /nfs/dbraw/zinc/18/35/91/181183591.db2.gz XCAHGFLJDLRKJQ-AATRIKPKSA-N 0 1 316.445 3.041 50 10 DGCAMN COc1cccc(O)c1[C@H]1NCc2ccccc2-n2cccc21 ZINC000000104527 431125398 /nfs/dbraw/zinc/12/53/98/431125398.db2.gz UPKPJXUXUAWMAI-IBGZPJMESA-N 0 1 306.365 3.384 50 10 DGCAMN [O-]c1c(C[NH+]2CCN(c3ccccc3)CC2)ccc2cccnc21 ZINC000054260495 431968498 /nfs/dbraw/zinc/96/84/98/431968498.db2.gz RNXZIQYCZLCPKB-UHFFFAOYSA-N 0 1 319.408 3.263 50 10 DGCAMN C[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3 ZINC000000122731 290392393 /nfs/dbraw/zinc/39/23/93/290392393.db2.gz IQWSLDAYDMTCDC-LBPRGKRZSA-N 0 1 313.397 3.362 50 10 DGCAMN CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000013590193 431559114 /nfs/dbraw/zinc/55/91/14/431559114.db2.gz XZDOLAIORLPMLY-WJDWOHSUSA-N 0 1 322.324 3.313 50 10 DGCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cccc([N+](=O)[O-])c1 ZINC000013590193 431559121 /nfs/dbraw/zinc/55/91/21/431559121.db2.gz XZDOLAIORLPMLY-WJDWOHSUSA-N 0 1 322.324 3.313 50 10 DGCAMN Cc1cc(C2CC[NH+](Cc3c([O-])cccc3Cl)CC2)[nH]n1 ZINC000097139572 431962842 /nfs/dbraw/zinc/96/28/42/431962842.db2.gz NZIADQXLQARBSB-UHFFFAOYSA-N 0 1 305.809 3.457 50 10 DGCAMN Cc1cc(C2CC[NH+](Cc3c([O-])cccc3Cl)CC2)n[nH]1 ZINC000097139572 431962845 /nfs/dbraw/zinc/96/28/45/431962845.db2.gz NZIADQXLQARBSB-UHFFFAOYSA-N 0 1 305.809 3.457 50 10 DGCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)cn1 ZINC000100932477 431983224 /nfs/dbraw/zinc/98/32/24/431983224.db2.gz OYFYWXCSPDVQNH-GXDHUFHOSA-N 0 1 312.760 3.454 50 10 DGCAMN Oc1c([C@H](c2ccccc2)N2CCOCC2)ccc2cccnc21 ZINC000019680925 501086370 /nfs/dbraw/zinc/08/63/70/501086370.db2.gz QEEPFVBIIRLELX-IBGZPJMESA-N 0 1 320.392 3.362 50 10 DGCAMN COc1ccc(N2CCN(Cc3cccc(OC)c3)CC2)cc1 ZINC000055543929 656878990 /nfs/dbraw/zinc/87/89/90/656878990.db2.gz GHHCXKSAROLVAO-UHFFFAOYSA-N 0 1 312.413 3.026 50 10 DGCAMN Cc1cc2oc(=O)cc(C)c2c([O-])c1C[N@@H+]1CCC[C@H](C)C1 ZINC000020412200 292026676 /nfs/dbraw/zinc/02/66/76/292026676.db2.gz KTOWABLTUGFCRB-NSHDSACASA-N 0 1 301.386 3.347 50 10 biogenic DGCAMN Nc1ccc(CN2CCN(c3ccc4ccccc4n3)CC2)cc1 ZINC000000110981 431124750 /nfs/dbraw/zinc/12/47/50/431124750.db2.gz ITMYRIULGPPXDB-UHFFFAOYSA-N 0 1 318.424 3.139 50 10 DGCAMN COc1ccc(CN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000000293920 431158488 /nfs/dbraw/zinc/15/84/88/431158488.db2.gz UUQLHRNUJXFYNT-UHFFFAOYSA-N 0 1 312.413 3.026 50 10 DGCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)cn1 ZINC000013648138 431562966 /nfs/dbraw/zinc/56/29/66/431562966.db2.gz OYFYWXCSPDVQNH-UVTDQMKNSA-N 0 1 312.760 3.454 50 10 DGCAMN O=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1O)N[C@H]2c1ccccc1O ZINC000013778124 280317722 /nfs/dbraw/zinc/31/77/22/280317722.db2.gz VPRRXGCLWRHPQO-QXGSTGNESA-N 0 1 323.392 3.469 50 10 DGCAMN COc1ccccc1NC=C1C(C)=NN(c2ccccc2)C1=O ZINC000100296152 431981568 /nfs/dbraw/zinc/98/15/68/431981568.db2.gz GRYZFJGULDNDRN-QINSGFPZSA-N 0 1 307.353 3.414 50 10 DGCAMN COc1ccccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100296152 431981570 /nfs/dbraw/zinc/98/15/70/431981570.db2.gz GRYZFJGULDNDRN-QINSGFPZSA-N 0 1 307.353 3.414 50 10 DGCAMN O=C1NN=C(C(F)(F)F)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000100408765 431981708 /nfs/dbraw/zinc/98/17/08/431981708.db2.gz NZZVCOUGVDIHBO-YWEYNIOJSA-N 0 1 324.089 3.337 50 10 DGCAMN COc1cccc(CN(C)Cc2nc3ccc(C)cc3[nH]2)c1O ZINC000067974448 432047630 /nfs/dbraw/zinc/04/76/30/432047630.db2.gz UYJJJTLMQOACAS-UHFFFAOYSA-N 0 1 311.385 3.218 50 10 DGCAMN Cc1ccc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c2c1 ZINC000005357066 181233697 /nfs/dbraw/zinc/23/36/97/181233697.db2.gz YQJKHELSAOXDAS-UHFFFAOYSA-N 0 1 314.366 3.258 50 10 DGCAMN Oc1ccc([C@@H]2NCCc3c4cc(Cl)ccc4[nH]c32)cc1O ZINC000021658070 275061103 /nfs/dbraw/zinc/06/11/03/275061103.db2.gz MKMIYFNXTRAQHZ-INIZCTEOSA-N 0 1 314.772 3.468 50 10 DGCAMN COc1cccc(CN(C)Cc2n[nH]c3c2CCCCC3)c1O ZINC000067921899 432046529 /nfs/dbraw/zinc/04/65/29/432046529.db2.gz JABWQAFRYJOEFD-UHFFFAOYSA-N 0 1 315.417 3.025 50 10 DGCAMN COc1ccc(C[NH2+]Cc2cc(Cl)ccc2[O-])cc1OC ZINC000020010977 182177673 /nfs/dbraw/zinc/17/76/73/182177673.db2.gz ODXPPYVQWVBBRF-UHFFFAOYSA-N 0 1 307.777 3.353 50 10 DGCAMN Cc1cc(=O)n2[nH]c(=O)c(N=Nc3cccc(Cl)c3)c2[nH]1 ZINC000334159021 400187555 /nfs/dbraw/zinc/18/75/55/400187555.db2.gz DPVNIJDHYIKIKV-UHFFFAOYSA-N 0 1 303.709 3.105 50 10 DGCAMN O=C1NC(=O)N(C2CCCCC2)C(=O)C1=CC=Cc1ccco1 ZINC000033315391 280277242 /nfs/dbraw/zinc/27/72/42/280277242.db2.gz PEPFVDSMVQEEGF-PZIMUTROSA-N 0 1 314.341 3.471 50 10 DGCAMN CN1C(=O)NC(=O)C(=Cc2cccc(Oc3ccccc3)c2)C1=O ZINC000001256430 657470850 /nfs/dbraw/zinc/47/08/50/657470850.db2.gz AKCHFOGVWSRYOF-RVDMUPIBSA-N 0 1 322.320 3.411 50 10 DGCAMN CN(C)c1ccc([C@@H]2NC[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000019584919 182131954 /nfs/dbraw/zinc/13/19/54/182131954.db2.gz WSWBHMYQXHYXQX-IAGOWNOFSA-N 0 1 313.357 3.021 50 10 DGCAMN COc1ccc(N2CCN(Cc3ccccc3OC)CC2)cc1 ZINC000019809214 431619324 /nfs/dbraw/zinc/61/93/24/431619324.db2.gz JUBCECWKFHHJMN-UHFFFAOYSA-N 0 1 312.413 3.026 50 10 DGCAMN c1nn(Cc2ccccc2)cc1CNCc1ccc2c(c1)CCO2 ZINC000054174680 431968421 /nfs/dbraw/zinc/96/84/21/431968421.db2.gz ORFVEJMWGIZTGA-UHFFFAOYSA-N 0 1 319.408 3.156 50 10 DGCAMN CN(C)c1ccc(CN2CCN(c3ccccc3F)CC2)cc1 ZINC000055543144 656879307 /nfs/dbraw/zinc/87/93/07/656879307.db2.gz HRBYMTHMQBBDAV-UHFFFAOYSA-N 0 1 313.420 3.214 50 10 DGCAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CC=Cc1ccco1 ZINC000000450305 180795050 /nfs/dbraw/zinc/79/50/50/180795050.db2.gz IWSCRHCKSMAHNO-JBZDNPHWSA-N 0 1 322.320 3.338 50 10 DGCAMN CN(C)c1ccc([C@@H]2NC[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000019584915 182132432 /nfs/dbraw/zinc/13/24/32/182132432.db2.gz WSWBHMYQXHYXQX-DLBZAZTESA-N 0 1 313.357 3.021 50 10 DGCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1cccs1 ZINC000001304987 431220313 /nfs/dbraw/zinc/22/03/13/431220313.db2.gz WEWZBFFNDBYMJO-FMIVXFBMSA-N 0 1 314.391 3.420 50 10 DGCAMN CCCC[N@@H+](C)Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3 ZINC000001780053 431239855 /nfs/dbraw/zinc/23/98/55/431239855.db2.gz SLFDRGRERSTFEY-UHFFFAOYSA-N 0 1 301.386 3.219 50 10 biogenic DGCAMN Cc1ccc(N2NC(=O)/C(=C/c3ccccc3)C2=O)cc1Cl ZINC000005547194 431311544 /nfs/dbraw/zinc/31/15/44/431311544.db2.gz VANLVOIILQHUNN-ZROIWOOFSA-N 0 1 312.756 3.110 50 10 DGCAMN O=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1O)N[C@@H]2c1ccccc1O ZINC000013778131 304702726 /nfs/dbraw/zinc/70/27/26/304702726.db2.gz VPRRXGCLWRHPQO-WTLGNFPFSA-N 0 1 323.392 3.469 50 10 DGCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1Cl ZINC000004456075 181110659 /nfs/dbraw/zinc/11/06/59/181110659.db2.gz VVZJFICTTKPNCK-XWDZFIQBSA-N 0 1 324.767 3.358 50 10 DGCAMN Cc1ccc(N2NC(=O)/C(=C/c3cccs3)C2=O)cc1Cl ZINC000004470376 181111263 /nfs/dbraw/zinc/11/12/63/181111263.db2.gz XZJVDGGIIOUKPF-WQLSENKSSA-N 0 1 318.785 3.171 50 10 DGCAMN CC[C@H](N[C@H](C)c1nnc2n1CCCC2)c1ccccc1O ZINC000156092465 400708606 /nfs/dbraw/zinc/70/86/06/400708606.db2.gz GIQPGCHGQCYAJH-OCCSQVGLSA-N 0 1 300.406 3.122 50 10 DGCAMN O=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1O)N[C@@H]2c1ccccc1O ZINC000013778129 304702731 /nfs/dbraw/zinc/70/27/31/304702731.db2.gz VPRRXGCLWRHPQO-FDCRZUCXSA-N 0 1 323.392 3.469 50 10 DGCAMN Oc1c([C@@H](c2ccccc2)N2CCOCC2)ccc2cccnc21 ZINC000019680928 304844533 /nfs/dbraw/zinc/84/45/33/304844533.db2.gz QEEPFVBIIRLELX-LJQANCHMSA-N 0 1 320.392 3.362 50 10 DGCAMN Cc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)o1 ZINC000016183957 658344742 /nfs/dbraw/zinc/34/47/42/658344742.db2.gz BXUBDHGZWHUYOW-JYRVWZFOSA-N 0 1 316.744 3.011 50 10 DGCAMN COc1ccc(C[NH2+]Cc2cc(Br)ccc2[O-])cc1 ZINC000040477063 183075497 /nfs/dbraw/zinc/07/54/97/183075497.db2.gz AKRWXUKAMBVYDX-UHFFFAOYSA-N 0 1 322.202 3.453 50 10 DGCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccco1 ZINC000001260221 284779229 /nfs/dbraw/zinc/77/92/29/284779229.db2.gz IAYFTVLDDWMEDT-XYOKQWHBSA-N 0 1 316.313 3.090 50 10 DGCAMN C[C@H]1C(=O)[C@@H](C)[C@@H](c2ccccc2O)N[C@@H]1c1ccccc1O ZINC000058171942 184084527 /nfs/dbraw/zinc/08/45/27/184084527.db2.gz KRXSFOJTJIEHNA-CMKMFDCUSA-N 0 1 311.381 3.325 50 10 DGCAMN Cc1n[nH]c(C(C)C)c1C(=O)NCc1ccc(N(C)C)c(C)c1 ZINC000153737131 400688747 /nfs/dbraw/zinc/68/87/47/400688747.db2.gz AJZKICKZDZUYLP-UHFFFAOYSA-N 0 1 314.433 3.146 50 10 DGCAMN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/C=C/c1ccccc1 ZINC000000437754 275024605 /nfs/dbraw/zinc/02/46/05/275024605.db2.gz GJZBEHWMAWWIHF-MBXCTOFRSA-N 0 1 324.767 3.358 50 10 DGCAMN COc1ccc(CN[C@H](c2n[nH]c(C)n2)c2ccccc2)cc1C ZINC000069168904 431166864 /nfs/dbraw/zinc/16/68/64/431166864.db2.gz CHUSGCWCPMNTSU-SFHVURJKSA-N 0 1 322.412 3.309 50 10 DGCAMN C[N@H+](Cc1ccccc1)Cc1cc(-c2ncccn2)ccc1[O-] ZINC000014995895 431601514 /nfs/dbraw/zinc/60/15/14/431601514.db2.gz DAUWTWRCAHQNAV-UHFFFAOYSA-N 0 1 305.381 3.481 50 10 DGCAMN C[N@@H+](Cc1ccccc1)Cc1cc(-c2ncccn2)ccc1[O-] ZINC000014995895 431601519 /nfs/dbraw/zinc/60/15/19/431601519.db2.gz DAUWTWRCAHQNAV-UHFFFAOYSA-N 0 1 305.381 3.481 50 10 DGCAMN Cc1cccc(N2NC(=O)/C(=C/c3ccc(Cl)cc3)C2=O)c1 ZINC000004471027 281231293 /nfs/dbraw/zinc/23/12/93/281231293.db2.gz AVLPCGVZDHUZLE-GDNBJRDFSA-N 0 1 312.756 3.110 50 10 DGCAMN COC(=O)c1c(C)oc2ccc([O-])c(C[NH+]3CCCCC3)c21 ZINC000005182493 181214390 /nfs/dbraw/zinc/21/43/90/181214390.db2.gz DGBCBBYWJPRJBM-UHFFFAOYSA-N 0 1 303.358 3.219 50 10 DGCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccco1 ZINC000001260222 284779498 /nfs/dbraw/zinc/77/94/98/284779498.db2.gz IAYFTVLDDWMEDT-WQLSENKSSA-N 0 1 316.313 3.090 50 10 DGCAMN Cc1nn(C)c(Cl)c1CNCc1ccc(N2CCCC2)cc1 ZINC000030910523 431749420 /nfs/dbraw/zinc/74/94/20/431749420.db2.gz ICAWLMPEQUKMKU-UHFFFAOYSA-N 0 1 318.852 3.272 50 10 DGCAMN CC(=O)c1cc(F)cc(C[N@H+](C)Cc2ccccc2O)c1[O-] ZINC000095964229 431929333 /nfs/dbraw/zinc/92/93/33/431929333.db2.gz HIWYCBOXIXRCBS-UHFFFAOYSA-N 0 1 303.333 3.072 50 10 DGCAMN CC(=O)c1cc(F)cc(C[N@@H+](C)Cc2ccccc2O)c1[O-] ZINC000095964229 431929335 /nfs/dbraw/zinc/92/93/35/431929335.db2.gz HIWYCBOXIXRCBS-UHFFFAOYSA-N 0 1 303.333 3.072 50 10 DGCAMN C[C@H](c1ccccc1)N(Cc1ccccc1O)C(=O)CN(C)C ZINC000135237128 432107112 /nfs/dbraw/zinc/10/71/12/432107112.db2.gz PMLXKWGCZQOKDO-OAHLLOKOSA-N 0 1 312.413 3.044 50 10 DGCAMN CN(C)c1ccc([C@H]2NC[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000019584921 182132486 /nfs/dbraw/zinc/13/24/86/182132486.db2.gz WSWBHMYQXHYXQX-SJORKVTESA-N 0 1 313.357 3.021 50 10 DGCAMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000000317219 431163951 /nfs/dbraw/zinc/16/39/51/431163951.db2.gz DIKCBTRUNPSVLF-LICLKQGHSA-N 0 1 323.396 3.398 50 10 DGCAMN Cc1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1C ZINC000000224259 431147626 /nfs/dbraw/zinc/14/76/26/431147626.db2.gz JNGQTMQTDSXYSN-UHFFFAOYSA-N 0 1 319.411 3.109 50 10 DGCAMN Cc1cc(C=C2C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccccc1 ZINC000002889695 431276108 /nfs/dbraw/zinc/27/61/08/431276108.db2.gz WNBRROQPFNUFHI-XNTDXEJSSA-N 0 1 323.352 3.026 50 10 DGCAMN Cc1ccc(N2NC(=O)/C(=C/c3ccc(Cl)cc3)C2=O)cc1 ZINC000004470926 431300634 /nfs/dbraw/zinc/30/06/34/431300634.db2.gz IIKWAOUDVZUWCO-GDNBJRDFSA-N 0 1 312.756 3.110 50 10 DGCAMN Cc1noc(C)c1C[NH2+]Cc1cc(Br)ccc1[O-] ZINC000078394155 431664663 /nfs/dbraw/zinc/66/46/63/431664663.db2.gz LYDOWBMMDUZLFX-UHFFFAOYSA-N 0 1 311.179 3.049 50 10 DGCAMN Oc1ccc(Cl)cc1CN1CCN(c2ccccc2)CC1 ZINC000055292389 431979703 /nfs/dbraw/zinc/97/97/03/431979703.db2.gz CSUPHFZZCVUASD-UHFFFAOYSA-N 0 1 302.805 3.368 50 10 DGCAMN O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\C=C\c1ccccc1 ZINC000000453793 658437881 /nfs/dbraw/zinc/43/78/81/658437881.db2.gz VJGITCDMOMKAQD-SBFJKYRKSA-N 0 1 324.380 3.037 50 10 DGCAMN COc1cccc(-c2cnc(NCc3ccccc3O)n2C)c1 ZINC000004678496 181136158 /nfs/dbraw/zinc/13/61/58/181136158.db2.gz LMNSMCZKQDLVET-UHFFFAOYSA-N 0 1 309.369 3.413 50 10 DGCAMN CC[C@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccccc1O ZINC000156092277 400708472 /nfs/dbraw/zinc/70/84/72/400708472.db2.gz GIQPGCHGQCYAJH-JSGCOSHPSA-N 0 1 300.406 3.122 50 10 DGCAMN CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000100148700 431980852 /nfs/dbraw/zinc/98/08/52/431980852.db2.gz XZDOLAIORLPMLY-LFIBNONCSA-N 0 1 322.324 3.313 50 10 DGCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cccc([N+](=O)[O-])c1 ZINC000100148700 431980854 /nfs/dbraw/zinc/98/08/54/431980854.db2.gz XZDOLAIORLPMLY-LFIBNONCSA-N 0 1 322.324 3.313 50 10 DGCAMN C[C@@H](O)C[NH2+]Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000821336587 1091641103 /nfs/dbraw/zinc/64/11/03/1091641103.db2.gz HHKGYZNWBKIKIQ-LLVKDONJSA-N 0 1 314.410 3.139 50 10 DGCAMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccccc1O ZINC000004678662 181136125 /nfs/dbraw/zinc/13/61/25/181136125.db2.gz SPGRTXNFMIKAJD-UHFFFAOYSA-N 0 1 324.340 3.313 50 10 DGCAMN CCc1ccccc1-n1c(C)cc(C=C2NC(=O)NC2=O)c1C ZINC000013810447 181899981 /nfs/dbraw/zinc/89/99/81/181899981.db2.gz FQEACYJUBIMXNM-GDNBJRDFSA-N 0 1 309.369 3.041 50 10 DGCAMN Cc1ccc(NS(=O)(=O)c2c3nsnc3ccc2C)cc1 ZINC000000087430 431121534 /nfs/dbraw/zinc/12/15/34/431121534.db2.gz HCHHWKIDOQUWSZ-UHFFFAOYSA-N 0 1 319.411 3.109 50 10 DGCAMN Cc1ccc(N2NC(=O)/C(=C\c3cccs3)C2=O)cc1Cl ZINC000000176880 431140385 /nfs/dbraw/zinc/14/03/85/431140385.db2.gz XZJVDGGIIOUKPF-XYOKQWHBSA-N 0 1 318.785 3.171 50 10 DGCAMN COc1cccc(CNC(=S)SCC(=O)C(C)(C)C)c1 ZINC000003120064 431284945 /nfs/dbraw/zinc/28/49/45/431284945.db2.gz IGYIQDFCYOKWEA-UHFFFAOYSA-N 0 1 311.472 3.418 50 10 DGCAMN COC(=O)c1c(C)oc2ccc([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c21 ZINC000005182568 181214563 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Cc1ccc(C[NH2+]Cc2cc(Br)ccc2[O-])cn1 ZINC000078394110 431664550 /nfs/dbraw/zinc/66/45/50/431664550.db2.gz IVPQCAIOLQKWMP-UHFFFAOYSA-N 0 1 307.191 3.148 50 10 DGCAMN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000100148954 431981214 /nfs/dbraw/zinc/98/12/14/431981214.db2.gz GJKUANGADYXLQC-LFIBNONCSA-N 0 1 322.324 3.313 50 10 DGCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1 ZINC000100148954 431981216 /nfs/dbraw/zinc/98/12/16/431981216.db2.gz GJKUANGADYXLQC-LFIBNONCSA-N 0 1 322.324 3.313 50 10 DGCAMN CN(C)c1ccc(C=Cc2nc(-c3ccccc3O)n[nH]2)cc1 ZINC000004406348 181107331 /nfs/dbraw/zinc/10/73/31/181107331.db2.gz BDUNEPAPYGLHOG-FMIVXFBMSA-N 0 1 306.369 3.414 50 10 DGCAMN CN(C)c1ccc(CNCc2c(Cl)nc3ccccn32)cc1 ZINC000040088655 183032769 /nfs/dbraw/zinc/03/27/69/183032769.db2.gz XPKNKIHMQIBQDB-UHFFFAOYSA-N 0 1 314.820 3.344 50 10 DGCAMN COc1ccc(C[NH2+]Cc2cc(Cl)ccc2[O-])c(OC)c1 ZINC000040477035 183075364 /nfs/dbraw/zinc/07/53/64/183075364.db2.gz XZPZVSBAAVVECU-UHFFFAOYSA-N 0 1 307.777 3.353 50 10 DGCAMN Oc1ccc([C@H]2NCCc3c4cc(Cl)ccc4[nH]c32)cc1O ZINC000021658072 285385432 /nfs/dbraw/zinc/38/54/32/285385432.db2.gz MKMIYFNXTRAQHZ-MRXNPFEDSA-N 0 1 314.772 3.468 50 10 DGCAMN CC(C)c1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1 ZINC000015659809 275731897 /nfs/dbraw/zinc/73/18/97/275731897.db2.gz BWUVOAIVGRQVCZ-BOPFTXTBSA-N 0 1 324.355 3.411 50 10 DGCAMN Cc1ccc(N2NC(=O)/C(=C\c3ccc(Cl)cc3)C2=O)cc1 ZINC000000356239 431170935 /nfs/dbraw/zinc/17/09/35/431170935.db2.gz IIKWAOUDVZUWCO-XNTDXEJSSA-N 0 1 312.756 3.110 50 10 DGCAMN COc1ccc(CC[NH2+]Cc2cc(Cl)ccc2[O-])cc1OC ZINC000027907768 431697095 /nfs/dbraw/zinc/69/70/95/431697095.db2.gz UJSOOCBGQWIQPH-UHFFFAOYSA-N 0 1 321.804 3.395 50 10 DGCAMN CN1CCC([N@@H+](C)Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000016662934 182056842 /nfs/dbraw/zinc/05/68/42/182056842.db2.gz ZMRLVYQLBDRPSS-UHFFFAOYSA-N 0 1 303.233 3.225 50 10 DGCAMN COc1ccc(OC)c(C[NH2+]Cc2cc(Cl)ccc2[O-])c1 ZINC000040477037 183075087 /nfs/dbraw/zinc/07/50/87/183075087.db2.gz 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662209844 /nfs/dbraw/zinc/20/98/44/662209844.db2.gz PKUJMFDVYMVXFH-UHFFFAOYSA-N 0 1 322.412 3.398 50 10 DGCAMN COc1ccc(-c2cnc(NCc3ccccc3O)n2C)cc1 ZINC000004678667 181135730 /nfs/dbraw/zinc/13/57/30/181135730.db2.gz LQTVVCHQBMTHRM-UHFFFAOYSA-N 0 1 309.369 3.413 50 10 DGCAMN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/C=C\c1ccccc1 ZINC000033314599 182702468 /nfs/dbraw/zinc/70/24/68/182702468.db2.gz GJZBEHWMAWWIHF-YXAWYSDKSA-N 0 1 324.767 3.358 50 10 DGCAMN COc1cccc(O)c1[C@@H]1NCc2ccccc2-n2cccc21 ZINC000000104524 431124806 /nfs/dbraw/zinc/12/48/06/431124806.db2.gz UPKPJXUXUAWMAI-LJQANCHMSA-N 0 1 306.365 3.384 50 10 DGCAMN CN(Cc1ccc(Cl)s1)Cc1cc2c(cc1O)OCO2 ZINC000007777332 431361671 /nfs/dbraw/zinc/36/16/71/431361671.db2.gz UYLBYMXYKLSSQI-UHFFFAOYSA-N 0 1 311.790 3.468 50 10 DGCAMN COc1ccccc1NC=C1C(C)=NN(c2ccccc2)C1=O ZINC000100296156 431981588 /nfs/dbraw/zinc/98/15/88/431981588.db2.gz GRYZFJGULDNDRN-NTCAYCPXSA-N 0 1 307.353 3.414 50 10 DGCAMN COc1ccccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100296156 431981589 /nfs/dbraw/zinc/98/15/89/431981589.db2.gz GRYZFJGULDNDRN-NTCAYCPXSA-N 0 1 307.353 3.414 50 10 DGCAMN