smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c([C@@H](c2cccnc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000020507225 182226030 /nfs/dbraw/zinc/22/60/30/182226030.db2.gz GBDARHXDRCOYPX-LJQANCHMSA-N 0 1 319.408 3.911 50 10 DHCAMN Cc1noc(C)c1[C@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1[O-] ZINC000021720109 182286578 /nfs/dbraw/zinc/28/65/78/182286578.db2.gz FGEQSCBAZWCPMA-CQSZACIVSA-N 0 1 306.793 3.988 50 10 DHCAMN Cc1noc(C)c1[C@H]1CCC[N@H+]1Cc1cc(Cl)ccc1[O-] ZINC000021720109 182286580 /nfs/dbraw/zinc/28/65/80/182286580.db2.gz FGEQSCBAZWCPMA-CQSZACIVSA-N 0 1 306.793 3.988 50 10 DHCAMN [O-]c1ccc(-c2ccccn2)cc1C[NH2+]Cc1cccc(F)c1 ZINC000012245302 563365318 /nfs/dbraw/zinc/36/53/18/563365318.db2.gz SMUZTXIINCBYKU-UHFFFAOYSA-N 0 1 308.356 3.883 50 10 DHCAMN [O-]c1ccc(-c2ccccn2)cc1C[NH2+]CCc1cccc(F)c1 ZINC000020599642 182236631 /nfs/dbraw/zinc/23/66/31/182236631.db2.gz FKARYLFRYUEMME-UHFFFAOYSA-N 0 1 322.383 3.926 50 10 DHCAMN Cc1[nH]ncc1CN1CCCc2cc(OC(F)(F)F)ccc21 ZINC000096003673 563934544 /nfs/dbraw/zinc/93/45/44/563934544.db2.gz QJMWKOUKQMBJEU-UHFFFAOYSA-N 0 1 311.307 3.570 50 10 DHCAMN C[C@H]1CN(Cc2cc(Cl)ccc2O)Cc2ccccc2O1 ZINC000012035482 1019751162 /nfs/dbraw/zinc/75/11/62/1019751162.db2.gz JVKLZQNPXYOSAE-LBPRGKRZSA-N 0 1 303.789 3.829 50 10 DHCAMN CN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)SC1=S ZINC000004119374 181076043 /nfs/dbraw/zinc/07/60/43/181076043.db2.gz KPGJMYTVWMEGCB-BAQGIRSFSA-N 0 1 320.222 3.530 50 10 DHCAMN CCc1c(C)c2ccc([O-])c(C[N@H+]3CCC[C@H](C)C3)c2oc1=O ZINC000005072238 181201441 /nfs/dbraw/zinc/20/14/41/181201441.db2.gz FNZSPKDCKZZAME-LBPRGKRZSA-N 0 1 315.413 3.601 50 10 DHCAMN CC[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(C)cc(=O)oc21 ZINC000000140938 563223325 /nfs/dbraw/zinc/22/33/25/563223325.db2.gz AWCCWCDWIYNGFG-CYBMUJFWSA-N 0 1 301.386 3.572 50 10 biogenic DHCAMN CC[C@H]1C[N@@H+](Cc2c3c(ccc2O)oc2c3CCCC2)CCO1 ZINC000032932633 563414106 /nfs/dbraw/zinc/41/41/06/563414106.db2.gz PCOMWONGFXAOSG-ZDUSSCGKSA-N 0 1 315.413 3.628 50 10 DHCAMN CC[C@H]1CN(Cc2c3c(ccc2O)oc2c3CCCC2)CCO1 ZINC000032932633 563414110 /nfs/dbraw/zinc/41/41/10/563414110.db2.gz PCOMWONGFXAOSG-ZDUSSCGKSA-N 0 1 315.413 3.628 50 10 DHCAMN CC[C@H]1C[N@H+](Cc2c3c(ccc2[O-])oc2c3CCCC2)CCO1 ZINC000032932633 563414114 /nfs/dbraw/zinc/41/41/14/563414114.db2.gz PCOMWONGFXAOSG-ZDUSSCGKSA-N 0 1 315.413 3.628 50 10 DHCAMN Cc1ccc([C@@H](O)c2coc3ccc([O-])c(C[NH+](C)C)c32)cc1 ZINC000000196737 563609946 /nfs/dbraw/zinc/60/99/46/563609946.db2.gz BENOMONOICXPLK-LJQANCHMSA-N 0 1 311.381 3.590 50 10 DHCAMN Oc1ccc2c3nc4n[nH]cc4c(-c4ccco4)c3oc2c1O ZINC000218238819 563716277 /nfs/dbraw/zinc/71/62/77/563716277.db2.gz KSQMTOGCTJFTKT-UHFFFAOYSA-N 0 1 307.265 3.529 50 10 DHCAMN [O-]c1ccc(-c2cccnc2)cc1C[NH2+]CCc1ccc(F)cc1 ZINC000012244257 1029065499 /nfs/dbraw/zinc/06/54/99/1029065499.db2.gz CQLOKKVRXHBMHW-UHFFFAOYSA-N 0 1 322.383 3.926 50 10 DHCAMN [O-]c1ccc(Cl)cc1C[NH+]1CCC(C2CCOCC2)CC1 ZINC000015442178 182002295 /nfs/dbraw/zinc/00/22/95/182002295.db2.gz AKWDBFFYONMKLI-UHFFFAOYSA-N 0 1 309.837 3.684 50 10 DHCAMN CCOc1ccc(-c2cnc(NCc3ccccc3O)n2C)cc1 ZINC000004678903 181136110 /nfs/dbraw/zinc/13/61/10/181136110.db2.gz FWJUFKFXGVMDDF-UHFFFAOYSA-N 0 1 323.396 3.804 50 10 DHCAMN CCOc1ccccc1NC=C1C(=O)N(c2ccccc2)N=C1C ZINC000006439863 181341129 /nfs/dbraw/zinc/34/11/29/181341129.db2.gz VNDMZUKMHSESQA-DTQAZKPQSA-N 0 1 321.380 3.804 50 10 DHCAMN CCOc1ccccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000006439863 181341132 /nfs/dbraw/zinc/34/11/32/181341132.db2.gz VNDMZUKMHSESQA-DTQAZKPQSA-N 0 1 321.380 3.804 50 10 DHCAMN [O-]c1ccc2ccncc2c1C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000021965034 182300936 /nfs/dbraw/zinc/30/09/36/182300936.db2.gz DLOVYEMGARDRKE-LBPRGKRZSA-N 0 1 310.319 3.715 50 10 DHCAMN [O-]c1ccc2ccncc2c1C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000021965034 182300937 /nfs/dbraw/zinc/30/09/37/182300937.db2.gz DLOVYEMGARDRKE-LBPRGKRZSA-N 0 1 310.319 3.715 50 10 DHCAMN Cc1ccc(O)c(CN(C)Cc2cc(-c3cccs3)n[nH]2)c1 ZINC000067871966 563492437 /nfs/dbraw/zinc/49/24/37/563492437.db2.gz QTPMGBVHJDQNHX-UHFFFAOYSA-N 0 1 313.426 3.784 50 10 DHCAMN COC(=O)c1c(C)oc2ccc([O-])c(C[N@@H+]3CCCC[C@H]3C)c21 ZINC000005182520 181214337 /nfs/dbraw/zinc/21/43/37/181214337.db2.gz FGHUJSZNMQGDEF-LLVKDONJSA-N 0 1 317.385 3.608 50 10 DHCAMN COC(=O)c1c(C)oc2ccc([O-])c(C[N@H+]3CCCC[C@H]3C)c21 ZINC000005182520 181214339 /nfs/dbraw/zinc/21/43/39/181214339.db2.gz FGHUJSZNMQGDEF-LLVKDONJSA-N 0 1 317.385 3.608 50 10 DHCAMN Cc1cc(=O)oc2c1cc(Cl)c([O-])c2C[N@@H+]1CCCC[C@H]1C ZINC000019791728 182150037 /nfs/dbraw/zinc/15/00/37/182150037.db2.gz AQLWHGSBHINSIW-LLVKDONJSA-N 0 1 321.804 3.835 50 10 DHCAMN CCc1cc(=O)oc2cc(C)c(C[N@H+]3CCC[C@@H](C)C3)c([O-])c12 ZINC000005112356 563329309 /nfs/dbraw/zinc/32/93/09/563329309.db2.gz FOOAKAQZEAOZQZ-GFCCVEGCSA-N 0 1 315.413 3.601 50 10 DHCAMN CN(Cc1ccc(O)c(O)c1)Cc1ccccc1C(F)(F)F ZINC000067678489 563488942 /nfs/dbraw/zinc/48/89/42/563488942.db2.gz MWNDGVZTRYHFFL-UHFFFAOYSA-N 0 1 311.303 3.749 50 10 DHCAMN Cn1c(Cl)cnc1CN(Cc1ccccc1O)C1CCCC1 ZINC000084303828 563825836 /nfs/dbraw/zinc/82/58/36/563825836.db2.gz CAOKFFMQWJJVFT-UHFFFAOYSA-N 0 1 319.836 3.724 50 10 DHCAMN [O-]c1c([C@@H](c2cccnc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000020507269 182225722 /nfs/dbraw/zinc/22/57/22/182225722.db2.gz OLNKPGCDXJMUOP-GOSISDBHSA-N 0 1 305.381 3.521 50 10 DHCAMN CCc1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2O)on1 ZINC000035511257 563452447 /nfs/dbraw/zinc/45/24/47/563452447.db2.gz LJXYBBKDEWJRAB-AWEZNQCLSA-N 0 1 306.793 3.933 50 10 DHCAMN CC(C)=CCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000100016068 563528221 /nfs/dbraw/zinc/52/82/21/563528221.db2.gz RBBWCVQDXDFISW-UHFFFAOYSA-N 0 1 320.392 3.954 50 10 in-man DHCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CC=Cc1ccco1 ZINC000001253717 563809869 /nfs/dbraw/zinc/80/98/69/563809869.db2.gz LOIILWGTQBFWLE-QXAPVUDZSA-N 0 1 324.361 3.507 50 10 DHCAMN CC[C@@H]1CCCC[N@H+]1Cc1cc2c(C)cc(=O)oc2c(C)c1[O-] ZINC000002128459 563887472 /nfs/dbraw/zinc/88/74/72/563887472.db2.gz ZHXMXULAXFVSAG-OAHLLOKOSA-N 0 1 315.413 3.880 50 10 biogenic DHCAMN [O-]c1c([C@H](c2ccccn2)[NH+]2CCCC2)ccc2cccnc21 ZINC000019680905 182136122 /nfs/dbraw/zinc/13/61/22/182136122.db2.gz OOOTUUPATQUCJO-GOSISDBHSA-N 0 1 305.381 3.521 50 10 DHCAMN Oc1c(Cl)cc(Cl)cc1CNc1cccc2n[nH]nc21 ZINC000019874815 182159126 /nfs/dbraw/zinc/15/91/26/182159126.db2.gz XJDAMRMBKRZMNY-UHFFFAOYSA-N 0 1 309.156 3.582 50 10 DHCAMN [O-]c1c([C@H](c2cccnc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000020507223 182225718 /nfs/dbraw/zinc/22/57/18/182225718.db2.gz GBDARHXDRCOYPX-IBGZPJMESA-N 0 1 319.408 3.911 50 10 DHCAMN O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(O)c(Cl)c1 ZINC000084339172 563826205 /nfs/dbraw/zinc/82/62/05/563826205.db2.gz ANVOQFWRCKTABP-UKTHLTGXSA-N 0 1 322.817 3.502 50 10 DHCAMN CC[C@@H]1CN(Cc2c3c(ccc2O)oc2c3CCCC2)CCO1 ZINC000032932632 568416480 /nfs/dbraw/zinc/41/64/80/568416480.db2.gz PCOMWONGFXAOSG-CYBMUJFWSA-N 0 1 315.413 3.628 50 10 DHCAMN CC[C@@H]1C[N@H+](Cc2c3c(ccc2[O-])oc2c3CCCC2)CCO1 ZINC000032932632 568416481 /nfs/dbraw/zinc/41/64/81/568416481.db2.gz PCOMWONGFXAOSG-CYBMUJFWSA-N 0 1 315.413 3.628 50 10 DHCAMN CC[C@@H]1C[N@@H+](Cc2c3c(ccc2[O-])oc2c3CCCC2)CCO1 ZINC000032932632 568416482 /nfs/dbraw/zinc/41/64/82/568416482.db2.gz PCOMWONGFXAOSG-CYBMUJFWSA-N 0 1 315.413 3.628 50 10 DHCAMN CN(C)c1ccc(/C=C/CN2CCN(c3ccccc3)CC2)cc1 ZINC000004980991 563328292 /nfs/dbraw/zinc/32/82/92/563328292.db2.gz KLSGQDHQXVQBAT-VOTSOKGWSA-N 0 1 321.468 3.588 50 10 DHCAMN [O-]c1c([C@@H](c2ccncc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000021486917 182274770 /nfs/dbraw/zinc/27/47/70/182274770.db2.gz HQZGAUZNJLVVJU-LJQANCHMSA-N 0 1 319.408 3.911 50 10 DHCAMN CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000100004227 563544690 /nfs/dbraw/zinc/54/46/90/563544690.db2.gz VYMDGNCVAMGZFE-UHFFFAOYSA-N 0 1 308.381 3.788 50 10 world DHCAMN Cc1ccc(C[NH2+]Cc2cc(Br)ccc2[O-])cc1 ZINC000058158240 563943990 /nfs/dbraw/zinc/94/39/90/563943990.db2.gz DZEVDPNSCGCFMF-UHFFFAOYSA-N 0 1 306.203 3.753 50 10 DHCAMN [O-]c1ccc(Br)cc1C[NH2+]Cc1ccccc1F ZINC000040477069 183074893 /nfs/dbraw/zinc/07/48/93/183074893.db2.gz IXYSNYNBWRCAIN-UHFFFAOYSA-N 0 1 310.166 3.584 50 10 DHCAMN CCCC[N@@H+](C)Cc1c([O-])c(Cl)cc2c(C)cc(=O)oc21 ZINC000019791722 182149879 /nfs/dbraw/zinc/14/98/79/182149879.db2.gz JKNQLGYLESHUPX-UHFFFAOYSA-N 0 1 309.793 3.692 50 10 DHCAMN CN1CCN(C2=Cc3ccccc3Sc3ccccc32)CC1 ZINC000019802071 182151604 /nfs/dbraw/zinc/15/16/04/182151604.db2.gz DZFJHCPPSOWCCB-UHFFFAOYSA-N 0 1 308.450 3.897 50 10 DHCAMN COc1cccc(CN[C@H](c2ccco2)c2ccccc2)c1O ZINC000095350761 563931114 /nfs/dbraw/zinc/93/11/14/563931114.db2.gz FIGZEHCGCZLBOZ-SFHVURJKSA-N 0 1 309.365 3.873 50 10 DHCAMN CN1CCC/C1=C/C=C1\SC(=S)N(c2ccccc2)C1=O ZINC000004506926 181116985 /nfs/dbraw/zinc/11/69/85/181116985.db2.gz LJMHBXWVMRGNDI-DCKTUCEMSA-N 0 1 316.451 3.545 50 10 DHCAMN Cc1cc2oc(=O)cc(C)c2c([O-])c1C[N@@H+](C)Cc1ccccc1 ZINC000020412210 182214887 /nfs/dbraw/zinc/21/48/87/182214887.db2.gz SLQVYIQAPFSGEO-UHFFFAOYSA-N 0 1 323.392 3.747 50 10 biogenic DHCAMN CCc1cc(=O)oc2cc(C)c(C[N@H+]3CCC[C@H](C)C3)c([O-])c12 ZINC000005112351 563329073 /nfs/dbraw/zinc/32/90/73/563329073.db2.gz FOOAKAQZEAOZQZ-LBPRGKRZSA-N 0 1 315.413 3.601 50 10 DHCAMN C[C@H]1CN(Cc2ccccc2O)Cc2cc(Cl)ccc2O1 ZINC000012450831 563369714 /nfs/dbraw/zinc/36/97/14/563369714.db2.gz PFOZERSECKHHIJ-LBPRGKRZSA-N 0 1 303.789 3.829 50 10 DHCAMN CCCC[N@@H+](CC)Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3 ZINC000001780050 180895764 /nfs/dbraw/zinc/89/57/64/180895764.db2.gz VQYGYMGZYBFTEE-UHFFFAOYSA-N 0 1 315.413 3.609 50 10 biogenic DHCAMN Oc1ccc(Br)cc1CN1CCc2ccccc2C1 ZINC000023281656 563434354 /nfs/dbraw/zinc/43/43/54/563434354.db2.gz ZGAFVYVCEKQUAZ-UHFFFAOYSA-N 0 1 318.214 3.713 50 10 DHCAMN CCc1nc(CNc2cc3oc4ccccc4c3cc2OC)n[nH]1 ZINC000096011656 563934833 /nfs/dbraw/zinc/93/48/33/563934833.db2.gz HABBKBFUBHZSFO-UHFFFAOYSA-N 0 1 322.368 3.887 50 10 DHCAMN COc1ccccc1NC=C1C(C)=NN(c2ccc(C)cc2)C1=O ZINC000005333855 181231115 /nfs/dbraw/zinc/23/11/15/181231115.db2.gz CPOURTDYCLRJNS-VBKFSLOCSA-N 0 1 321.380 3.722 50 10 DHCAMN COc1ccccc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O ZINC000005333855 181231117 /nfs/dbraw/zinc/23/11/17/181231117.db2.gz CPOURTDYCLRJNS-VBKFSLOCSA-N 0 1 321.380 3.722 50 10 DHCAMN C[N@H+](Cc1ccccc1)Cc1cc(Br)ccc1[O-] ZINC000016663052 182056717 /nfs/dbraw/zinc/05/67/17/182056717.db2.gz FWJKXZZKTXXLBA-UHFFFAOYSA-N 0 1 306.203 3.787 50 10 DHCAMN C[N@@H+](Cc1ccccc1)Cc1cc(Br)ccc1[O-] ZINC000016663052 182056719 /nfs/dbraw/zinc/05/67/19/182056719.db2.gz FWJKXZZKTXXLBA-UHFFFAOYSA-N 0 1 306.203 3.787 50 10 DHCAMN [O-]c1ccc(Br)cc1C[NH2+][C@@H]1CCc2ccccc21 ZINC000040477079 183075270 /nfs/dbraw/zinc/07/52/70/183075270.db2.gz ZNNYXCVAYMTYEI-OAHLLOKOSA-N 0 1 318.214 3.932 50 10 DHCAMN Cc1cc(=O)oc2c1ccc([O-])c2C[N@H+](C)C1CCCCC1 ZINC000000140911 563223349 /nfs/dbraw/zinc/22/33/49/563223349.db2.gz LURSZBFAZYEPMS-UHFFFAOYSA-N 0 1 301.386 3.572 50 10 biogenic DHCAMN O=C1NC(=O)C(=Cc2c3ccccc3cc3ccccc32)C(=O)N1 ZINC000003086182 563844311 /nfs/dbraw/zinc/84/43/11/563844311.db2.gz DOUGKDZIBIQOQP-UHFFFAOYSA-N 0 1 316.316 3.583 50 10 DHCAMN COc1cccc(CNc2ncc(-c3ccc(C)cc3)n2C)c1O ZINC000004678424 181135229 /nfs/dbraw/zinc/13/52/29/181135229.db2.gz HPAKTVRSWDOJEF-UHFFFAOYSA-N 0 1 323.396 3.722 50 10 DHCAMN COCCn1c(-c2ccccc2)cnc1NCc1ccccc1O ZINC000004679253 181136331 /nfs/dbraw/zinc/13/63/31/181136331.db2.gz ORVDWSNWAIHHFF-UHFFFAOYSA-N 0 1 323.396 3.514 50 10 DHCAMN C[N@@H+](Cc1cc([N+](=O)[O-])c2cccnc2c1[O-])C1CCCCC1 ZINC000004706758 181140435 /nfs/dbraw/zinc/14/04/35/181140435.db2.gz CRMZIAJNEPXBMS-UHFFFAOYSA-N 0 1 315.373 3.613 50 10 DHCAMN CCOC(=O)c1c(C)oc2ccc([O-])c(C[NH+]3CCCCC3)c21 ZINC000000408758 563252060 /nfs/dbraw/zinc/25/20/60/563252060.db2.gz YDRLFNJHOBZESQ-UHFFFAOYSA-N 0 1 317.385 3.609 50 10 DHCAMN CCOC(=O)c1c(C)[nH]nc1N=Nc1cc(C)cc(C)c1O ZINC000006564680 563333385 /nfs/dbraw/zinc/33/33/85/563333385.db2.gz FBGATGHGYCYTQF-HTXNQAPBSA-N 0 1 302.334 3.633 50 10 DHCAMN C[C@H]1CCC[N@@H+](Cc2c([O-])ccc3c4ccccc4c(=O)oc32)C1 ZINC000013510944 563382501 /nfs/dbraw/zinc/38/25/01/563382501.db2.gz KGRWBLYBFJAAAY-ZDUSSCGKSA-N 0 1 323.392 3.884 50 10 DHCAMN Oc1ccccc1CN1CCc2onc(-c3ccccc3F)c2C1 ZINC000067673074 563488990 /nfs/dbraw/zinc/48/89/90/563488990.db2.gz ZDFKWIXYSZLLLT-UHFFFAOYSA-N 0 1 324.355 3.745 50 10 DHCAMN [O-]c1c([C@H](c2ccncc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000021486632 182275036 /nfs/dbraw/zinc/27/50/36/182275036.db2.gz VJHSPDJAESZVQY-SFHVURJKSA-N 0 1 305.381 3.521 50 10 DHCAMN COc1ccc([C@@H](C)[NH2+]Cc2cc(Cl)ccc2[O-])cc1OC ZINC000040477055 183074796 /nfs/dbraw/zinc/07/47/96/183074796.db2.gz UGSUMGUBCXHWIP-LLVKDONJSA-N 0 1 321.804 3.914 50 10 DHCAMN Cc1ccc(O)c(CN(C)Cc2cc(-c3ccccc3)no2)c1 ZINC000065525575 184359895 /nfs/dbraw/zinc/35/98/95/184359895.db2.gz YAYJUTKXHQISPZ-UHFFFAOYSA-N 0 1 308.381 3.988 50 10 DHCAMN CCc1c(C)c2ccc([O-])c(C[N@H+]3CCC[C@@H](C)C3)c2oc1=O ZINC000005072240 181201059 /nfs/dbraw/zinc/20/10/59/181201059.db2.gz FNZSPKDCKZZAME-GFCCVEGCSA-N 0 1 315.413 3.601 50 10 DHCAMN [O-]c1c([C@H](c2cccnc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000020507267 182225814 /nfs/dbraw/zinc/22/58/14/182225814.db2.gz OLNKPGCDXJMUOP-SFHVURJKSA-N 0 1 305.381 3.521 50 10 DHCAMN COc1cccc(CNC2(c3c(F)cccc3F)CCC2)c1O ZINC000858341244 1031633562 /nfs/dbraw/zinc/63/35/62/1031633562.db2.gz AGEXSRQUGOOYNQ-UHFFFAOYSA-N 0 1 319.351 3.848 50 10 DHCAMN C[C@@H]1CCC[N@@H+](Cc2c([O-])ccc3c4ccccc4c(=O)oc32)C1 ZINC000013510942 563382466 /nfs/dbraw/zinc/38/24/66/563382466.db2.gz KGRWBLYBFJAAAY-CYBMUJFWSA-N 0 1 323.392 3.884 50 10 DHCAMN O=C1N[C@@H](c2cc(Cl)cc(Cl)c2O)Nc2ccccc21 ZINC000009609090 563957113 /nfs/dbraw/zinc/95/71/13/563957113.db2.gz XBLHKQFYLHBIAP-ZDUSSCGKSA-N 0 1 309.152 3.553 50 10 DHCAMN CCN(CC(=O)NC(C)(C)C)Cc1cc(C(C)C)c(C)cc1O ZINC000012883446 563374343 /nfs/dbraw/zinc/37/43/43/563374343.db2.gz CAMPIFRAUOZWEM-UHFFFAOYSA-N 0 1 320.477 3.561 50 10 DHCAMN CCc1cc([C@H]2CCCN2Cc2cc(Cl)ccc2O)on1 ZINC000035511258 563452653 /nfs/dbraw/zinc/45/26/53/563452653.db2.gz LJXYBBKDEWJRAB-CQSZACIVSA-N 0 1 306.793 3.933 50 10 DHCAMN Cc1ccc(-c2c3c[nH]nc3nc3c4ccc(O)c(O)c4oc32)o1 ZINC000218320026 563716200 /nfs/dbraw/zinc/71/62/00/563716200.db2.gz ZASZVZNUYPFRQP-UHFFFAOYSA-N 0 1 321.292 3.837 50 10 DHCAMN CCCCCCN1C(=O)NC(=O)C(=CC=Cc2ccco2)C1=O ZINC000017028108 182068284 /nfs/dbraw/zinc/06/82/84/182068284.db2.gz FCUYGRITXHDZNB-UZCZQPMLSA-N 0 1 316.357 3.718 50 10 DHCAMN COc1cccc(-c2ccc([O-])c(C[NH2+]Cc3ccccc3)c2)n1 ZINC000299764738 563805144 /nfs/dbraw/zinc/80/51/44/563805144.db2.gz DHEAXTULAPEYRE-UHFFFAOYSA-N 0 1 320.392 3.753 50 10 DHCAMN O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(O)c(Cl)c1 ZINC000067006210 563948291 /nfs/dbraw/zinc/94/82/91/563948291.db2.gz ANVOQFWRCKTABP-LCYFTJDESA-N 0 1 322.817 3.502 50 10 DHCAMN CCOCc1cc(C[NH+]2CCC(C)CC2)c([O-])c2ncccc12 ZINC000021167840 182268261 /nfs/dbraw/zinc/26/82/61/182268261.db2.gz GJXBQGZQUCVILH-UHFFFAOYSA-N 0 1 314.429 3.709 50 10 DHCAMN CCOC(=O)c1c(C)[nH]nc1N=Nc1cc(C)cc(C)c1O ZINC000252601490 563917489 /nfs/dbraw/zinc/91/74/89/563917489.db2.gz FBGATGHGYCYTQF-UHFFFAOYSA-N 0 1 302.334 3.633 50 10 DHCAMN O=C1N[C@H](c2cc(Cl)cc(Cl)c2O)Nc2ccccc21 ZINC000009609087 563957147 /nfs/dbraw/zinc/95/71/47/563957147.db2.gz XBLHKQFYLHBIAP-CYBMUJFWSA-N 0 1 309.152 3.553 50 10 DHCAMN N#[N+]C=C([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000004859416 181164347 /nfs/dbraw/zinc/16/43/47/181164347.db2.gz APAQZGRSBKRLBF-UHFFFAOYSA-N 0 1 312.372 3.891 50 10 DHCAMN [O-]c1ccc2ccncc2c1C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000021965030 182301197 /nfs/dbraw/zinc/30/11/97/182301197.db2.gz DLOVYEMGARDRKE-GFCCVEGCSA-N 0 1 310.319 3.715 50 10 DHCAMN [O-]c1ccc2ccncc2c1C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000021965030 182301200 /nfs/dbraw/zinc/30/12/00/182301200.db2.gz DLOVYEMGARDRKE-GFCCVEGCSA-N 0 1 310.319 3.715 50 10 DHCAMN C[N@H+](Cc1ccsc1)Cc1cc(-c2ncccn2)ccc1[O-] ZINC000014879081 563679381 /nfs/dbraw/zinc/67/93/81/563679381.db2.gz SIVACMFAOVFFSW-UHFFFAOYSA-N 0 1 311.410 3.543 50 10 DHCAMN C[N@@H+](Cc1ccsc1)Cc1cc(-c2ncccn2)ccc1[O-] ZINC000014879081 563679385 /nfs/dbraw/zinc/67/93/85/563679385.db2.gz SIVACMFAOVFFSW-UHFFFAOYSA-N 0 1 311.410 3.543 50 10 DHCAMN Oc1ccc2c3nc4n[nH]cc4c(-c4ccccc4)c3oc2c1O ZINC000218182030 563716299 /nfs/dbraw/zinc/71/62/99/563716299.db2.gz IIEWVMUWRXWROG-UHFFFAOYSA-N 0 1 317.304 3.936 50 10 DHCAMN Cc1cc(=O)oc2c(C)c([O-])c(C[N@@H+](C)Cc3ccccc3)cc12 ZINC000002130878 563915429 /nfs/dbraw/zinc/91/54/29/563915429.db2.gz RUXKGCNDQRGTJA-UHFFFAOYSA-N 0 1 323.392 3.747 50 10 biogenic DHCAMN COc1cccc(CN[C@@H](c2ccco2)c2ccccc2)c1O ZINC000095350762 563931103 /nfs/dbraw/zinc/93/11/03/563931103.db2.gz FIGZEHCGCZLBOZ-GOSISDBHSA-N 0 1 309.365 3.873 50 10 DHCAMN [O-]c1c([C@@H](c2ccccn2)[NH+]2CCCC2)ccc2cccnc21 ZINC000019680908 182135814 /nfs/dbraw/zinc/13/58/14/182135814.db2.gz OOOTUUPATQUCJO-SFHVURJKSA-N 0 1 305.381 3.521 50 10 DHCAMN CC[C@@H]1CCCC[N@H+]1Cc1c(C)cc2oc(=O)cc(C)c2c1[O-] ZINC000020412205 182215117 /nfs/dbraw/zinc/21/51/17/182215117.db2.gz UEKOTCLFHBXMSZ-CQSZACIVSA-N 0 1 315.413 3.880 50 10 biogenic DHCAMN [O-]c1c([C@H](c2ccncc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000021486916 182274920 /nfs/dbraw/zinc/27/49/20/182274920.db2.gz HQZGAUZNJLVVJU-IBGZPJMESA-N 0 1 319.408 3.911 50 10 DHCAMN CC[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(C)cc(=O)oc21 ZINC000000140935 563223508 /nfs/dbraw/zinc/22/35/08/563223508.db2.gz AWCCWCDWIYNGFG-ZDUSSCGKSA-N 0 1 301.386 3.572 50 10 biogenic DHCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cc(C)ccc1F ZINC000044826987 1023517786 /nfs/dbraw/zinc/51/77/86/1023517786.db2.gz ZDGCVNXYFXBPMO-PTNGSMBKSA-N 0 1 309.344 3.853 50 10 DHCAMN COC(=O)c1c(C)oc2ccc([O-])c(C[N@@H+]3CCCC[C@@H]3C)c21 ZINC000005182517 181214329 /nfs/dbraw/zinc/21/43/29/181214329.db2.gz FGHUJSZNMQGDEF-NSHDSACASA-N 0 1 317.385 3.608 50 10 DHCAMN COC(=O)c1c(C)oc2ccc([O-])c(C[N@H+]3CCCC[C@@H]3C)c21 ZINC000005182517 181214330 /nfs/dbraw/zinc/21/43/30/181214330.db2.gz FGHUJSZNMQGDEF-NSHDSACASA-N 0 1 317.385 3.608 50 10 DHCAMN CC(C)OCc1cc(C[NH+]2CCCCC2)c([O-])c2ncccc12 ZINC000020439863 182217780 /nfs/dbraw/zinc/21/77/80/182217780.db2.gz IDRGIDQYSJXHPU-UHFFFAOYSA-N 0 1 314.429 3.851 50 10 DHCAMN [O-]c1c([C@@H](c2ccncc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000021486634 182274681 /nfs/dbraw/zinc/27/46/81/182274681.db2.gz VJHSPDJAESZVQY-GOSISDBHSA-N 0 1 305.381 3.521 50 10 DHCAMN Oc1ccccc1C[N@H+]1CCC[C@@H](Nc2ccc(F)cc2)C1 ZINC000011953657 1019605820 /nfs/dbraw/zinc/60/58/20/1019605820.db2.gz URSNWQZPMBVHGJ-QGZVFWFLSA-N 0 1 300.377 3.608 50 10 DHCAMN C[C@@H]1CN(Cc2cc(Cl)ccc2O)Cc2ccccc2O1 ZINC000012035479 1019752559 /nfs/dbraw/zinc/75/25/59/1019752559.db2.gz JVKLZQNPXYOSAE-GFCCVEGCSA-N 0 1 303.789 3.829 50 10 DHCAMN Cc1cc([C@H]2CCC[N@@H+]2Cc2c([O-])ccc3ccncc32)on1 ZINC000040555902 183102161 /nfs/dbraw/zinc/10/21/61/183102161.db2.gz OGJUHXOTBHFMTB-MRXNPFEDSA-N 0 1 309.369 3.574 50 10 DHCAMN Cc1cc([C@H]2CCC[N@H+]2Cc2c([O-])ccc3ccncc32)on1 ZINC000040555902 183102163 /nfs/dbraw/zinc/10/21/63/183102163.db2.gz OGJUHXOTBHFMTB-MRXNPFEDSA-N 0 1 309.369 3.574 50 10 DHCAMN COc1ccc(N2CCN(Cc3csc(C)c3C)CC2)cc1 ZINC000006797702 563894841 /nfs/dbraw/zinc/89/48/41/563894841.db2.gz BZHWDQWFNJCZGS-UHFFFAOYSA-N 0 1 316.470 3.696 50 10 DHCAMN CC[C@H]1CCCC[N@H+]1Cc1c(C)cc2oc(=O)cc(C)c2c1[O-] ZINC000020412207 182214798 /nfs/dbraw/zinc/21/47/98/182214798.db2.gz UEKOTCLFHBXMSZ-AWEZNQCLSA-N 0 1 315.413 3.880 50 10 biogenic DHCAMN Cc1noc(C)c1[C@@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1[O-] ZINC000021720107 182285750 /nfs/dbraw/zinc/28/57/50/182285750.db2.gz FGEQSCBAZWCPMA-AWEZNQCLSA-N 0 1 306.793 3.988 50 10 DHCAMN Cc1noc(C)c1[C@@H]1CCC[N@H+]1Cc1cc(Cl)ccc1[O-] ZINC000021720107 182285751 /nfs/dbraw/zinc/28/57/51/182285751.db2.gz FGEQSCBAZWCPMA-AWEZNQCLSA-N 0 1 306.793 3.988 50 10 DHCAMN CCC[N@@H+](Cc1cccc(F)c1[O-])Cc1ccccc1OC ZINC000055414076 563475726 /nfs/dbraw/zinc/47/57/26/563475726.db2.gz QRXIYCGHEIWFFR-UHFFFAOYSA-N 0 1 303.377 3.952 50 10 DHCAMN CCN(CC)c1ccc(CNCc2nc3ccccc3[nH]2)cc1 ZINC000248250667 563606952 /nfs/dbraw/zinc/60/69/52/563606952.db2.gz LVHSVTHOJBRGCS-UHFFFAOYSA-N 0 1 308.429 3.699 50 10 DHCAMN Oc1ccccc1C[N@H+]1CCC[C@H](Nc2ccc(F)cc2)C1 ZINC000011953666 1019606368 /nfs/dbraw/zinc/60/63/68/1019606368.db2.gz URSNWQZPMBVHGJ-KRWDZBQOSA-N 0 1 300.377 3.608 50 10 DHCAMN Cc1cc([C@@H]2CCC[N@@H+]2Cc2c([O-])ccc3ccncc32)on1 ZINC000040555900 183102370 /nfs/dbraw/zinc/10/23/70/183102370.db2.gz OGJUHXOTBHFMTB-INIZCTEOSA-N 0 1 309.369 3.574 50 10 DHCAMN Cc1cc([C@@H]2CCC[N@H+]2Cc2c([O-])ccc3ccncc32)on1 ZINC000040555900 183102371 /nfs/dbraw/zinc/10/23/71/183102371.db2.gz OGJUHXOTBHFMTB-INIZCTEOSA-N 0 1 309.369 3.574 50 10 DHCAMN Cc1cc(=O)oc2c1ccc1c([O-])c(C[NH+]3CCCCC3)ccc12 ZINC000009547887 563956815 /nfs/dbraw/zinc/95/68/15/563956815.db2.gz QBGQNRFUPKJKNN-UHFFFAOYSA-N 0 1 323.392 3.946 50 10 DHCAMN CN1CCC/C1=C\C=C1\SC(=S)N(c2ccccc2)C1=O ZINC000005660029 181268554 /nfs/dbraw/zinc/26/85/54/181268554.db2.gz LJMHBXWVMRGNDI-USTLKGCXSA-N 0 1 316.451 3.545 50 10 DHCAMN C[C@@H]1CN(Cc2ccccc2O)Cc2cc(Cl)ccc2O1 ZINC000012450829 563369546 /nfs/dbraw/zinc/36/95/46/563369546.db2.gz PFOZERSECKHHIJ-GFCCVEGCSA-N 0 1 303.789 3.829 50 10 DHCAMN Cc1ccc([C@H](O)c2coc3ccc([O-])c(C[NH+](C)C)c32)cc1 ZINC000000196734 563577294 /nfs/dbraw/zinc/57/72/94/563577294.db2.gz BENOMONOICXPLK-IBGZPJMESA-N 0 1 311.381 3.590 50 10 DHCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(F)cc1F ZINC000044826981 1023518368 /nfs/dbraw/zinc/51/83/68/1023518368.db2.gz QQIIYXAOARNQQK-UVTDQMKNSA-N 0 1 313.307 3.683 50 10 DHCAMN Cc1ccccc1C=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000033285561 563518418 /nfs/dbraw/zinc/51/84/18/563518418.db2.gz MLQJORHOABJONL-PTNGSMBKSA-N 0 1 322.389 3.667 50 10 DHCAMN O=C1C=CC(=NNc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)C=C1 ZINC000244900077 563881374 /nfs/dbraw/zinc/88/13/74/563881374.db2.gz ZVORVIVLISRHLW-UHFFFAOYSA-N 0 1 310.273 3.501 50 10 DHCAMN CCCOCc1cc(C[NH+]2CCCCC2)c([O-])c2ncccc12 ZINC000020439854 182218251 /nfs/dbraw/zinc/21/82/51/182218251.db2.gz NJBQPQIZVYXGCG-UHFFFAOYSA-N 0 1 314.429 3.853 50 10 DHCAMN COc1ccc([C@H](C)[NH2+]Cc2cc(Cl)ccc2[O-])cc1OC ZINC000040477054 183074834 /nfs/dbraw/zinc/07/48/34/183074834.db2.gz UGSUMGUBCXHWIP-NSHDSACASA-N 0 1 321.804 3.914 50 10 DHCAMN [O-]c1ccc(Br)cc1C[NH2+][C@H]1CCc2ccccc21 ZINC000040477078 183075099 /nfs/dbraw/zinc/07/50/99/183075099.db2.gz ZNNYXCVAYMTYEI-HNNXBMFYSA-N 0 1 318.214 3.932 50 10 DHCAMN CC[C@H]1CCCC[N@H+]1Cc1cc2c(C)cc(=O)oc2c(C)c1[O-] ZINC000002128458 563887110 /nfs/dbraw/zinc/88/71/10/563887110.db2.gz ZHXMXULAXFVSAG-HNNXBMFYSA-N 0 1 315.413 3.880 50 10 biogenic DHCAMN CCc1nnc(CN(Cc2ccccc2O)C2CCCCC2)o1 ZINC000069329031 563952353 /nfs/dbraw/zinc/95/23/53/563952353.db2.gz DCZQMYJLEITCRH-UHFFFAOYSA-N 0 1 315.417 3.673 50 10 DHCAMN Cc1cc(=O)oc2c1cc(Cl)c([O-])c2C[N@@H+]1CCCC[C@@H]1C ZINC000019791729 182149926 /nfs/dbraw/zinc/14/99/26/182149926.db2.gz AQLWHGSBHINSIW-NSHDSACASA-N 0 1 321.804 3.835 50 10 DHCAMN