smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1/C(=C/c2cc3ccccc3o2)SC(=S)N1C1CC1 ZINC000014162775 1022271495 /nfs/dbraw/zinc/27/14/95/1022271495.db2.gz LASRQRXWLGFEQE-JYRVWZFOSA-N 0 0 301.392 3.796 50 10 DHCARN CN1c2ccccc2/C(=C/c2cnc(-c3cccnc3)s2)C1=O ZINC000104266893 1033664942 /nfs/dbraw/zinc/66/49/42/1033664942.db2.gz OZCCDGDUQFRRSF-DHDCSXOGSA-N 0 0 319.389 3.722 50 10 DHCARN O=C(/C=C\c1cccc2cccnc12)N1CCc2ccccc21 ZINC000096941234 185393244 /nfs/dbraw/zinc/39/32/44/185393244.db2.gz WUDCTLYPHVQTKL-KHPPLWFESA-N 0 0 300.361 3.837 50 10 DHCARN C[C@@H]1CCCN(c2ccc(CNC(=O)C3CCCC3)cc2)C1 ZINC000072119137 191039544 /nfs/dbraw/zinc/03/95/44/191039544.db2.gz NAKQHNKWBICBCX-OAHLLOKOSA-N 0 0 300.446 3.729 50 10 DHCARN O=C1Nc2ccccc2/C1=C/c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000000151518 180709661 /nfs/dbraw/zinc/70/96/61/180709661.db2.gz UYWGYPSZHWUMHT-AUWJEWJLSA-N 0 0 305.293 3.569 50 10 DHCARN COc1ccc(C2=C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1 ZINC000000199942 180723333 /nfs/dbraw/zinc/72/33/33/180723333.db2.gz KTGJQVUDYIVYNM-UVTDQMKNSA-N 0 0 323.304 3.585 50 10 DHCARN COc1cc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)ccc1O ZINC000000432764 180789444 /nfs/dbraw/zinc/78/94/44/180789444.db2.gz GIEVMQKNZSOHBD-DHDCSXOGSA-N 0 0 308.333 3.691 50 10 DHCARN Cc1cc2n(n1)[C@@H](c1cccc(O)c1O)Nc1ccc(C)cc1-2 ZINC000000818033 180835493 /nfs/dbraw/zinc/83/54/93/180835493.db2.gz PCGGBNUBLOEZOY-SFHVURJKSA-N 0 0 307.353 3.551 50 10 DHCARN CCC(=O)Nc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1 ZINC000001203962 180849323 /nfs/dbraw/zinc/84/93/23/180849323.db2.gz WOSKRXZTYKZCHB-UHFFFAOYSA-N 0 0 309.369 3.909 50 10 DHCARN CCCCCSc1nnc2c(n1)OC=Nc1ccccc1-2 ZINC000003656381 181044366 /nfs/dbraw/zinc/04/43/66/181044366.db2.gz PBHQVOADYNVIIF-UHFFFAOYSA-N 0 0 300.387 3.873 50 10 DHCARN COc1cccc(CNc2ccc([N+](=O)[O-])cc2Cl)c1O ZINC000003913384 181057981 /nfs/dbraw/zinc/05/79/81/181057981.db2.gz RTLZOBRZHORAJW-UHFFFAOYSA-N 0 0 308.721 3.575 50 10 DHCARN CC(=O)Oc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1 ZINC000004738978 181144784 /nfs/dbraw/zinc/14/47/84/181144784.db2.gz DBOAGVLHMOFXAM-GZTJUZNOSA-N 0 0 320.344 3.902 50 10 DHCARN CCCCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S ZINC000004892215 181168757 /nfs/dbraw/zinc/16/87/57/181168757.db2.gz XTXVNQPEWHXUAW-SDNWHVSQSA-N 0 0 320.483 3.754 50 10 DHCARN O=C1/C(=C\c2cccnc2)SC(=S)N1c1cccc(F)c1 ZINC000005213997 181217748 /nfs/dbraw/zinc/21/77/48/181217748.db2.gz HHPVJLOETLPSDL-NTUHNPAUSA-N 0 0 316.382 3.627 50 10 DHCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccccc1O ZINC000005334186 181230873 /nfs/dbraw/zinc/23/08/73/181230873.db2.gz CRIAPAQJXSBRAC-LFIBNONCSA-N 0 0 321.380 3.728 50 10 DHCARN CCNc1cc(N(C)C)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000006737976 181379895 /nfs/dbraw/zinc/37/98/95/181379895.db2.gz OVBGKROIVDDSHY-UHFFFAOYSA-N 0 0 307.353 3.537 50 10 DHCARN CN(C)c1ccc(CNc2cc(C(F)(F)F)ccn2)cc1F ZINC000097227394 193694307 /nfs/dbraw/zinc/69/43/07/193694307.db2.gz BPQQWKNFMIUJRC-UHFFFAOYSA-N 0 0 313.298 3.918 50 10 DHCARN O=C1N=C(Nc2ccc(F)cc2)SC1=Cc1cccs1 ZINC000018085551 182092894 /nfs/dbraw/zinc/09/28/94/182092894.db2.gz NCDWDTOWQJGHJG-XYOKQWHBSA-N 0 0 304.371 3.970 50 10 DHCARN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N)cc1 ZINC000019736818 182140946 /nfs/dbraw/zinc/14/09/46/182140946.db2.gz SCOZGMCVLCVKBB-CYBMUJFWSA-N 0 0 312.413 3.972 50 10 DHCARN Cn1cccc1C1=NNC(=Nc2ccccc2Cl)SC1 ZINC000023622531 182364734 /nfs/dbraw/zinc/36/47/34/182364734.db2.gz WZPHVWZZAZPRFO-UHFFFAOYSA-N 0 0 304.806 3.598 50 10 DHCARN Cc1ccc(C)n1-c1ccc(C(=O)NOCc2ccccc2)cc1 ZINC000036727617 182838536 /nfs/dbraw/zinc/83/85/36/182838536.db2.gz RWFGCVOTHGCNCP-UHFFFAOYSA-N 0 0 320.392 3.956 50 10 DHCARN Cn1c2ccccc2c2ccc(CC(=S)N3CCOCC3)cc21 ZINC000002835667 262532552 /nfs/dbraw/zinc/53/25/52/262532552.db2.gz PCGCKGNJPZWAHS-UHFFFAOYSA-N 0 0 324.449 3.534 50 10 DHCARN CCc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1 ZINC000000063048 563212364 /nfs/dbraw/zinc/21/23/64/563212364.db2.gz OORVNPYPFYHUFR-NTCAYCPXSA-N 0 0 300.427 3.705 50 10 DHCARN CC[C@H](C)N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S ZINC000001164414 563278561 /nfs/dbraw/zinc/27/85/61/563278561.db2.gz GTWANCYHYOVYCV-RILYUOAZSA-N 0 0 322.411 3.595 50 10 DHCARN CCN(CCO)c1ccc(/N=N/c2nc3ccccc3n2C)cc1 ZINC000005322101 563329463 /nfs/dbraw/zinc/32/94/63/563329463.db2.gz MVSTYDJYPZNSTI-QZQOTICOSA-N 0 0 323.400 3.807 50 10 DHCARN COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@@H]21 ZINC000012630616 563372101 /nfs/dbraw/zinc/37/21/01/563372101.db2.gz MHUKBXYJDIIFCE-PBFPGSCMSA-N 0 0 323.352 3.825 50 10 DHCARN CCOc1ccc(O)c([C@H]2Nc3ccccc3C(=O)N2C2CC2)c1 ZINC000032666152 563375489 /nfs/dbraw/zinc/37/54/89/563375489.db2.gz GNMLAMGWIJFCNT-SFHVURJKSA-N 0 0 324.380 3.520 50 10 DHCARN O=C1N=C(N2CCCC2)S/C1=C\c1c(F)cccc1Cl ZINC000013749491 563388830 /nfs/dbraw/zinc/38/88/30/563388830.db2.gz MDGKBNTVPBGUCW-WQLSENKSSA-N 0 0 310.781 3.545 50 10 DHCARN CC(C)C(=O)N[C@@H](c1ccccc1)c1ccc2cccnc2c1O ZINC000000223198 563413548 /nfs/dbraw/zinc/41/35/48/563413548.db2.gz KIFNEQMOESZSQX-KRWDZBQOSA-N 0 0 320.392 3.802 50 10 DHCARN COc1ccccc1/C=C1/SC(=S)N(CC(C)C)C1=O ZINC000033384217 563445781 /nfs/dbraw/zinc/44/57/81/563445781.db2.gz ZJUYPDFAFVHWMA-MDWZMJQESA-N 0 0 307.440 3.552 50 10 DHCARN COc1ccc(C2=C/C(=C/c3cccs3)C(=O)O2)c(OC)c1 ZINC000000200011 563447062 /nfs/dbraw/zinc/44/70/62/563447062.db2.gz QRKCSWHXGCLPAT-FLIBITNWSA-N 0 0 314.362 3.747 50 10 DHCARN Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(O)cc1 ZINC000095946081 563531265 /nfs/dbraw/zinc/53/12/65/563531265.db2.gz NEWGJXHXJZULET-UHFFFAOYSA-N 0 0 305.399 3.625 50 10 DHCARN COc1ccc(N(Cc2cccs2)Cc2nccn2C)cc1 ZINC000072987692 563541091 /nfs/dbraw/zinc/54/10/91/563541091.db2.gz MCMRRBNHXXWGFJ-UHFFFAOYSA-N 0 0 313.426 3.697 50 10 DHCARN Cc1cc(C(=O)Nc2ncccc2O)c(C)n1-c1ccccc1C ZINC000071814456 563559853 /nfs/dbraw/zinc/55/98/53/563559853.db2.gz KTFLAODJFUNDCK-UHFFFAOYSA-N 0 0 321.380 3.755 50 10 DHCARN CCn1cnc2cc(NCc3ccc(OC)cc3OC)ccc21 ZINC000000423352 563611917 /nfs/dbraw/zinc/61/19/17/563611917.db2.gz UQGAJKDYQCRFMH-UHFFFAOYSA-N 0 0 311.385 3.686 50 10 DHCARN O=C1OC(c2ccc(F)cc2)=C/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000000463674 563630889 /nfs/dbraw/zinc/63/08/89/563630889.db2.gz OAFGTATZCWSGCQ-MDWZMJQESA-N 0 0 311.268 3.715 50 10 DHCARN CCN1c2ccccc2C2(Nc3cccc4cccc(c43)N2)C1=O ZINC000049947083 563702346 /nfs/dbraw/zinc/70/23/46/563702346.db2.gz RHYWUNGSRJIHSS-UHFFFAOYSA-N 0 0 315.376 3.897 50 10 DHCARN CC(=O)N1N=C(c2cccc(Cl)c2)C[C@@H]1c1ccccc1O ZINC000170620263 563908542 /nfs/dbraw/zinc/90/85/42/563908542.db2.gz JGQLNJAJMLKPKM-MRXNPFEDSA-N 0 0 314.772 3.743 50 10 DHCARN Nc1ccc(CC(=O)N(Cc2ccccc2)CC2CCC2)cc1 ZINC000195543343 563919692 /nfs/dbraw/zinc/91/96/92/563919692.db2.gz DULLZUQHNVGMFJ-UHFFFAOYSA-N 0 0 308.425 3.640 50 10 DHCARN Cn1cccc1/C=C1/SC(=S)N(C2CCCCC2)C1=O ZINC000002447009 563928809 /nfs/dbraw/zinc/92/88/09/563928809.db2.gz OSTTUSRLFZDUOT-JLHYYAGUSA-N 0 0 306.456 3.559 50 10 DHCARN CCc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1 ZINC000096121201 563935645 /nfs/dbraw/zinc/93/56/45/563935645.db2.gz ARGPYZSCIGEJFM-RVDMUPIBSA-N 0 0 300.427 3.752 50 10 DHCARN COc1ccc(OC)c(C2=C/C(=C\c3cccs3)C(=O)O2)c1 ZINC000008557082 563949018 /nfs/dbraw/zinc/94/90/18/563949018.db2.gz VZMWKPLBJMVUOR-DHZHZOJOSA-N 0 0 314.362 3.747 50 10 DHCARN CNC(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000008986709 563951804 /nfs/dbraw/zinc/95/18/04/563951804.db2.gz AJGHHNDVBIZUCP-SFHVURJKSA-N 0 0 306.365 3.564 50 10 DHCARN O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1c1ccccc1 ZINC000001601346 568418268 /nfs/dbraw/zinc/41/82/68/568418268.db2.gz UYNHNZVLCMZRQD-UVTDQMKNSA-N 0 0 313.403 3.798 50 10 DHCARN CC(=O)N1N=C(c2ccc(O)cc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000000481202 190614863 /nfs/dbraw/zinc/61/48/63/190614863.db2.gz KIWCTSOQYFKCKB-QGZVFWFLSA-N 0 0 314.772 3.743 50 10 DHCARN O=[N+]([O-])c1ccc(N2CC=C(c3cccnc3)CC2)c(Cl)c1 ZINC000095467573 185372003 /nfs/dbraw/zinc/37/20/03/185372003.db2.gz FVCFVIIJMCNRPJ-UHFFFAOYSA-N 0 0 315.760 3.937 50 10 DHCARN COc1ccc(OC)c(C2=C/C(=C/c3ccccc3)C(=O)O2)c1 ZINC000000432602 180789016 /nfs/dbraw/zinc/78/90/16/180789016.db2.gz OTEKPKLYUIIYNF-UVTDQMKNSA-N 0 0 308.333 3.685 50 10 DHCARN COc1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c(OC)c1 ZINC000000432590 180789352 /nfs/dbraw/zinc/78/93/52/180789352.db2.gz AFACFCKKRJLHCO-YBEGLDIGSA-N 0 0 322.360 3.994 50 10 DHCARN COc1ccc(C)cc1NN=C1C=CC(=O)c2c1ccc[n+]2[O-] ZINC000003897146 181054333 /nfs/dbraw/zinc/05/43/33/181054333.db2.gz WRPILBOUXQEQCH-VHEBQXMUSA-N 0 0 309.325 3.911 50 10 DHCARN Nc1n[nH]c(-c2ccccc2)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000004086010 181071344 /nfs/dbraw/zinc/07/13/44/181071344.db2.gz PVTLYMCASMCALV-HTXNQAPBSA-N 0 0 308.301 3.983 50 10 DHCARN O=c1oc2c(ccc([O-])c2C[NH+]2CCCC2)cc1-c1ccccc1 ZINC000004353870 181101999 /nfs/dbraw/zinc/10/19/99/181101999.db2.gz BWBFDBLAVCCXPV-UHFFFAOYSA-N 0 0 321.376 3.761 50 10 aggregator,biogenic DHCARN COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@H]21 ZINC000004450177 181109914 /nfs/dbraw/zinc/10/99/14/181109914.db2.gz MHUKBXYJDIIFCE-OGHNNQOOSA-N 0 0 323.352 3.825 50 10 DHCARN CCCCN1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])SC1=S ZINC000004579216 181126715 /nfs/dbraw/zinc/12/67/15/181126715.db2.gz OFNGKBLYLQYFGP-FMIVXFBMSA-N 0 0 322.411 3.596 50 10 DHCARN CC1=NC(=O)/C(=C/c2ccc(N(C)C)cc2)N1c1ccccc1 ZINC000005128495 181207345 /nfs/dbraw/zinc/20/73/45/181207345.db2.gz BWTUXVFMOYHPJM-AQTBWJFISA-N 0 0 305.381 3.559 50 10 DHCARN CCCCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000005297251 181227310 /nfs/dbraw/zinc/22/73/10/181227310.db2.gz HFFSWDXKSAEKGD-UHFFFAOYSA-N 0 0 307.349 3.591 50 10 DHCARN Cc1cc2ccccn2c1C(=S)NC(=O)c1ccc(C)cc1 ZINC000005446694 181244087 /nfs/dbraw/zinc/24/40/87/181244087.db2.gz IUAHAUYRPYRGMM-UHFFFAOYSA-N 0 0 308.406 3.662 50 10 DHCARN CN1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000005529344 181253732 /nfs/dbraw/zinc/25/37/32/181253732.db2.gz SXQWORXTAKPWCV-UHFFFAOYSA-N 0 0 320.845 3.523 50 10 DHCARN CC(=O)c1cccc(NC=C2C(C)=NN(c3ccccc3)C2=O)c1 ZINC000006417403 181339875 /nfs/dbraw/zinc/33/98/75/181339875.db2.gz JWEKBGZEJVGYNO-PDGQHHTCSA-N 0 0 319.364 3.608 50 10 DHCARN CC(C)(c1ccccc1)c1ccc(O)c(CN2CCOCC2)c1 ZINC000019313383 182114081 /nfs/dbraw/zinc/11/40/81/182114081.db2.gz XEJNMJLBMKSCBE-UHFFFAOYSA-N 0 0 311.425 3.550 50 10 DHCARN O=C1N=C(NC2CCCCC2)SC1=Cc1ccccc1F ZINC000020987976 182257590 /nfs/dbraw/zinc/25/75/90/182257590.db2.gz UWUXOKXBLUMFNM-UVTDQMKNSA-N 0 0 304.390 3.718 50 10 DHCARN CC(C)CN1c2ccccc2/C(=C2\c3ccccc3NC2=O)C1=O ZINC000034169108 182730879 /nfs/dbraw/zinc/73/08/79/182730879.db2.gz LIHVGKYKPJOYQD-ZCXUNETKSA-N 0 0 318.376 3.552 50 10 DHCARN O=C(NCc1ccc(N2CCCC2)cc1)Nc1ccc(F)cc1 ZINC000031091167 256531852 /nfs/dbraw/zinc/53/18/52/256531852.db2.gz MOXHXFAOSGTWRP-UHFFFAOYSA-N 0 0 313.376 3.748 50 10 DHCARN C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 ZINC000000056472 563212094 /nfs/dbraw/zinc/21/20/94/563212094.db2.gz HCZKYJDFEPMADG-RYUDHWBXSA-N 0 0 302.370 3.566 50 10 endogenous,in-man DHCARN CCc1cc2c(C)cc(=O)oc2c(C[NH+](C(C)C)C(C)C)c1[O-] ZINC000000137924 563222690 /nfs/dbraw/zinc/22/26/90/563222690.db2.gz CVDRXFZZCVCYGN-UHFFFAOYSA-N 0 0 317.429 3.988 50 10 DHCARN O=C1c2ccccc2C(=O)C12O[C@@H]2c1cccc2ccccc21 ZINC000000552220 563265922 /nfs/dbraw/zinc/26/59/22/563265922.db2.gz HQOXAKDEPRGBGD-LJQANCHMSA-N 0 0 300.313 3.729 50 10 DHCARN Cc1nc(N)sc1-c1csc(Nc2ncccc2C)n1 ZINC000000612404 563269476 /nfs/dbraw/zinc/26/94/76/563269476.db2.gz FMOWLTRNBVUOCT-UHFFFAOYSA-N 0 0 303.416 3.604 50 10 DHCARN O=C1/C(=C\c2cccs2)SC(=S)N1c1ccc(O)cc1 ZINC000001002954 563273608 /nfs/dbraw/zinc/27/36/08/563273608.db2.gz LORXXJYPYYZHRJ-XYOKQWHBSA-N 0 0 319.432 3.860 50 10 DHCARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000001092449 563277301 /nfs/dbraw/zinc/27/73/01/563277301.db2.gz ONVLDJVHCFBWJQ-RIYZIHGNSA-N 0 0 316.357 3.557 50 10 DHCARN Cc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1 ZINC000001212730 563279339 /nfs/dbraw/zinc/27/93/39/563279339.db2.gz RRSGTUBBGAQDTM-NTEUORMPSA-N 0 0 315.419 3.989 50 10 DHCARN O=C1/C(=C\c2ccccc2)SC(=S)N1Cc1ccco1 ZINC000001450926 563284129 /nfs/dbraw/zinc/28/41/29/563284129.db2.gz NYIMBDFFFNLOJU-UKTHLTGXSA-N 0 0 301.392 3.681 50 10 DHCARN CC1CCN(c2cccc3c2C(=O)c2ccccc2C3=O)CC1 ZINC000004117127 563326538 /nfs/dbraw/zinc/32/65/38/563326538.db2.gz AUNZUUOAOBPLBC-UHFFFAOYSA-N 0 0 305.377 3.698 50 10 DHCARN Cc1ccc(N2CCCCC2)c2c1C(=O)c1ccccc1C2=O ZINC000004733646 563327625 /nfs/dbraw/zinc/32/76/25/563327625.db2.gz MXHGKXSSOCSTKL-UHFFFAOYSA-N 0 0 305.377 3.761 50 10 DHCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(O)cc1C ZINC000012447758 563369881 /nfs/dbraw/zinc/36/98/81/563369881.db2.gz WILVXRKWFNRENY-GZTJUZNOSA-N 0 0 321.380 3.728 50 10 DHCARN COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21 ZINC000004623312 563477365 /nfs/dbraw/zinc/47/73/65/563477365.db2.gz CDJYFDJQABAREX-QFSBIZTOSA-N 0 0 323.352 3.825 50 10 DHCARN CCOC(=O)c1sc2nc(-c3cccs3)ccc2c1N ZINC000000061409 563516832 /nfs/dbraw/zinc/51/68/32/563516832.db2.gz IWYWRXZLMRDAOX-UHFFFAOYSA-N 0 0 304.396 3.784 50 10 DHCARN Oc1c([C@H](Nc2ncccn2)c2ccco2)ccc2cccnc21 ZINC000000086363 563526208 /nfs/dbraw/zinc/52/62/08/563526208.db2.gz QSDHABQFUBXYAT-INIZCTEOSA-N 0 0 318.336 3.525 50 10 DHCARN Cc1cc(C)n2nc(N)c(/N=N/c3cccc(Cl)c3)c2n1 ZINC000100551314 563551734 /nfs/dbraw/zinc/55/17/34/563551734.db2.gz AYTMKTRTLCIZGP-VHEBQXMUSA-N 0 0 300.753 3.997 50 10 DHCARN O=C1N=C(Nc2ccccc2Cl)SC1=Cc1ccncc1 ZINC000000196667 563609982 /nfs/dbraw/zinc/60/99/82/563609982.db2.gz PWALHGSRQGWSSG-LCYFTJDESA-N 0 0 315.785 3.817 50 10 DHCARN Cc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1[N+](=O)[O-] ZINC000000464208 563630882 /nfs/dbraw/zinc/63/08/82/563630882.db2.gz KTRSRPPCUUNNJR-OQLLNIDSSA-N 0 0 307.305 3.885 50 10 DHCARN CC(=O)N1N=C(c2cc(Cl)ccc2O)C[C@@H]1c1ccccc1 ZINC000000545509 563669401 /nfs/dbraw/zinc/66/94/01/563669401.db2.gz KWVGUSFOVWIRGU-MRXNPFEDSA-N 0 0 314.772 3.743 50 10 DHCARN Cc1cc(C(=O)COc2ccccn2)c(C)n1-c1ccccc1 ZINC000012525052 563797732 /nfs/dbraw/zinc/79/77/32/563797732.db2.gz BCSSOWLWMNHFCD-UHFFFAOYSA-N 0 0 306.365 3.751 50 10 DHCARN CCc1noc(CN(Cc2ccccc2)c2ccc(OC)cc2)n1 ZINC000012607655 563803748 /nfs/dbraw/zinc/80/37/48/563803748.db2.gz ICAVIWFXCKGJFX-UHFFFAOYSA-N 0 0 323.396 3.847 50 10 DHCARN CN1c2ccccc2N(C)C1c1ccc(Br)cc1O ZINC000001504310 563841221 /nfs/dbraw/zinc/84/12/21/563841221.db2.gz XWPWBFIDFPBIFO-UHFFFAOYSA-N 0 0 319.202 3.740 50 10 DHCARN Cc1cc(C)n2nc(N)c(N=Nc3cccc(Cl)c3)c2n1 ZINC000252591190 563917389 /nfs/dbraw/zinc/91/73/89/563917389.db2.gz AYTMKTRTLCIZGP-UHFFFAOYSA-N 0 0 300.753 3.997 50 10 DHCARN COc1ccc(N2N=C(N)C(=NNc3ccccc3)C2=O)cc1 ZINC000019910477 563923690 /nfs/dbraw/zinc/92/36/90/563923690.db2.gz MUTZPTFIDLNHTR-VHEBQXMUSA-N 0 0 309.329 3.584 50 10 DHCARN Cc1n[nH]cc1CN1CCCc2cc(OC(F)(F)F)ccc21 ZINC000096003673 563934543 /nfs/dbraw/zinc/93/45/43/563934543.db2.gz QJMWKOUKQMBJEU-UHFFFAOYSA-N 0 0 311.307 3.570 50 10 DHCARN C[C@H](Cc1ccc(N)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000670419689 563940403 /nfs/dbraw/zinc/94/04/03/563940403.db2.gz IWCONFFUEOIDMY-SFAMEIPESA-N 0 0 312.457 3.532 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C)c([N+](=O)[O-])c1 ZINC000032193810 563945604 /nfs/dbraw/zinc/94/56/04/563945604.db2.gz KNDZRIPYXWCQIH-YBEGLDIGSA-N 0 0 321.336 3.709 50 10 DHCARN CCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1Cl ZINC000009234529 563954428 /nfs/dbraw/zinc/95/44/28/563954428.db2.gz CALOACBZJKXTJP-YRNVUSSQSA-N 0 0 313.831 3.570 50 10 DHCARN COc1ccc(NC(=O)c2cc(C)n(-c3ccccc3)c2C)cn1 ZINC000033028153 568416467 /nfs/dbraw/zinc/41/64/67/568416467.db2.gz NKDAISNZGBJTBZ-UHFFFAOYSA-N 0 0 321.380 3.750 50 10 DHCARN O=C(c1coc2ccc([O-])c(C[NH+]3CCCC3)c12)c1ccccc1 ZINC000252487851 1018983715 /nfs/dbraw/zinc/98/37/15/1018983715.db2.gz ICLUQPZHJJUODO-UHFFFAOYSA-N 0 0 321.376 3.965 50 10 DHCARN CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(N(C)C)cc1 ZINC000007886431 1022948225 /nfs/dbraw/zinc/94/82/25/1022948225.db2.gz VVBRECIRPRGPCD-GOSISDBHSA-N 0 0 309.413 3.729 50 10 DHCARN COC(=O)C1=CC(=NNc2ccc([N+](=O)[O-])cc2)C=CC1=O ZINC000071770629 191030098 /nfs/dbraw/zinc/03/00/98/191030098.db2.gz BDZCZPIIKLJZSQ-FOCLMDBBSA-N 0 0 301.258 3.502 50 10 DHCARN O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CC1CC1 ZINC000000070061 180683421 /nfs/dbraw/zinc/68/34/21/180683421.db2.gz MQXRQVZOXHSPOI-UHFFFAOYSA-N 0 0 301.345 3.623 50 10 DHCARN COc1ccc(/C(C)=C2/C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000000348489 180763533 /nfs/dbraw/zinc/76/35/33/180763533.db2.gz SXNUSBFIUZRCSL-AQTBWJFISA-N 0 0 306.365 3.891 50 10 DHCARN Cc1cc2n(n1)[C@H](c1cccc(O)c1O)Nc1ccc(C)cc1-2 ZINC000000818034 180835481 /nfs/dbraw/zinc/83/54/81/180835481.db2.gz PCGGBNUBLOEZOY-GOSISDBHSA-N 0 0 307.353 3.551 50 10 DHCARN O=C1CSC(=S)N1c1ccc(Oc2ccccc2)cc1 ZINC000002358800 180921202 /nfs/dbraw/zinc/92/12/02/180921202.db2.gz SQJPIEFZPKBLLT-UHFFFAOYSA-N 0 0 301.392 3.844 50 10 DHCARN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccnc1)[C@H]1CC=C[C@H]21 ZINC000004450136 181109750 /nfs/dbraw/zinc/10/97/50/181109750.db2.gz RCGSYABGPBFABC-GRDNDAEWSA-N 0 0 323.352 3.825 50 10 DHCARN C[C@H]([C@@H](O)c1ccccc1)N(C)/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000004468872 181111563 /nfs/dbraw/zinc/11/15/63/181111563.db2.gz ZLTQIYWKLSDOQZ-SMEKNTMXSA-N 0 0 314.345 3.647 50 10 DHCARN O=C1/C(=C\c2ccco2)SC(=S)N1c1cccc(F)c1 ZINC000004491796 181114596 /nfs/dbraw/zinc/11/45/96/181114596.db2.gz QDEBEOKUWAGXNV-XYOKQWHBSA-N 0 0 305.355 3.825 50 10 DHCARN O=C(Nc1cccc(N2CCCC2)c1)c1c(F)cccc1F ZINC000004842484 181161891 /nfs/dbraw/zinc/16/18/91/181161891.db2.gz TZUKNDZDEMUXND-UHFFFAOYSA-N 0 0 302.324 3.817 50 10 DHCARN CCc1c(C)c2ccc([O-])c(C[N@@H+]3CCC[C@H](C)C3)c2oc1=O ZINC000005072238 181201439 /nfs/dbraw/zinc/20/14/39/181201439.db2.gz FNZSPKDCKZZAME-LBPRGKRZSA-N 0 0 315.413 3.601 50 10 DHCARN O=Cc1ccc(-c2cccc3c2C(=O)c2ccccc2C3=O)o1 ZINC000005379242 181236338 /nfs/dbraw/zinc/23/63/38/181236338.db2.gz LKXUSKIHFFJDJC-UHFFFAOYSA-N 0 0 302.285 3.535 50 10 DHCARN COc1cccc(C=C2SC(Nc3ccccc3)=NC2=O)c1 ZINC000005586753 181261195 /nfs/dbraw/zinc/26/11/95/181261195.db2.gz VGURQCQNQDZAOF-PTNGSMBKSA-N 0 0 310.378 3.778 50 10 DHCARN Cc1cc(C(=O)OCC(=O)C(C)(C)C)c(C)n1-c1ccccc1 ZINC000005689542 181273187 /nfs/dbraw/zinc/27/31/87/181273187.db2.gz VSWMXSURWFGGSY-UHFFFAOYSA-N 0 0 313.397 3.866 50 10 DHCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cccc(C)c1 ZINC000005798965 181285094 /nfs/dbraw/zinc/28/50/94/181285094.db2.gz PUMPORYWQNXEJQ-BOPFTXTBSA-N 0 0 309.344 3.853 50 10 DHCARN CCOC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)n1c(C)ccc1C ZINC000006783843 181387394 /nfs/dbraw/zinc/38/73/94/181387394.db2.gz MXMHMHHOPWTZIG-INIZCTEOSA-N 0 0 316.357 3.556 50 10 DHCARN CCCNC(=O)NCc1cc(C)n(-c2cccc(Cl)c2)c1C ZINC000009228821 181608346 /nfs/dbraw/zinc/60/83/46/181608346.db2.gz GMNGXYHBIVIOAJ-UHFFFAOYSA-N 0 0 319.836 3.957 50 10 DHCARN Oc1ccc(Br)cc1[C@H]1CC(c2ccccc2)=NN1 ZINC000020390575 182213371 /nfs/dbraw/zinc/21/33/71/182213371.db2.gz YRJFRUONZWYCFR-CQSZACIVSA-N 0 0 317.186 3.593 50 10 DHCARN O=c1c2ccc([O-])c(C[NH+]3CCCC3)c2occ1-c1ccccc1 ZINC000020357568 182211218 /nfs/dbraw/zinc/21/12/18/182211218.db2.gz KNUBLUWOFCGKRZ-UHFFFAOYSA-N 0 0 321.376 3.761 50 10 biogenic DHCARN Cc1ccc(N(Cc2ccco2)C(=O)/C=C/c2cnn(C)c2)cc1 ZINC000023270898 182355646 /nfs/dbraw/zinc/35/56/46/182355646.db2.gz CGPXEWHKDMLFFK-JXMROGBWSA-N 0 0 321.380 3.568 50 10 DHCARN CCOC(=O)c1ccc(NCc2cccc(OCC)c2O)cc1 ZINC000040477109 183075214 /nfs/dbraw/zinc/07/52/14/183075214.db2.gz CWLPHNBLGNFOQP-UHFFFAOYSA-N 0 0 315.369 3.580 50 10 DHCARN O=C1N[C@H](c2ccc(N3CCCCC3)cc2)Nc2ccccc21 ZINC000009379430 134493283 /nfs/dbraw/zinc/49/32/83/134493283.db2.gz ZQKMFMRNULUOTF-GOSISDBHSA-N 0 0 307.397 3.531 50 10 DHCARN COc1ccc(N(C)C[C@H](O)c2ccccc2Cl)c(OC)c1 ZINC000132117042 196227798 /nfs/dbraw/zinc/22/77/98/196227798.db2.gz LEUFEEGUGAQCNV-INIZCTEOSA-N 0 0 321.804 3.527 50 10 DHCARN CCCC(=O)N[C@H](c1ccccc1)c1ccc2cccnc2c1O ZINC000000102550 563217522 /nfs/dbraw/zinc/21/75/22/563217522.db2.gz RQALGBOYFSWXNZ-GOSISDBHSA-N 0 0 320.392 3.946 50 10 DHCARN CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(C)cc(=O)oc21 ZINC000000140938 563223324 /nfs/dbraw/zinc/22/33/24/563223324.db2.gz AWCCWCDWIYNGFG-CYBMUJFWSA-N 0 0 301.386 3.572 50 10 biogenic DHCARN CCCn1c2ccccc2nc1NCc1ccc(OC)cc1O ZINC000000285512 563235849 /nfs/dbraw/zinc/23/58/49/563235849.db2.gz RNXLBYUKGOJBDR-UHFFFAOYSA-N 0 0 311.385 3.773 50 10 DHCARN Cc1ccc(/C=C2\SC(N3CCC[C@@H](C)C3)=NC2=O)cc1 ZINC000000457340 563258024 /nfs/dbraw/zinc/25/80/24/563258024.db2.gz ICZMQNSVTWJOFX-NWFCWYBLSA-N 0 0 300.427 3.697 50 10 DHCARN CCOc1ccc2ccccc2c1C=C1SC(=S)NC1=O ZINC000012412340 563369230 /nfs/dbraw/zinc/36/92/30/563369230.db2.gz NWRCIVOKFFYQKC-ZROIWOOFSA-N 0 0 315.419 3.727 50 10 DHCARN Cc1c(OC[C@@H]2CO2)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000030822661 563438559 /nfs/dbraw/zinc/43/85/59/563438559.db2.gz LGSBOEWVFOJPKD-AWEZNQCLSA-N 0 0 308.333 3.546 50 10 DHCARN O=C1N=C(N2CCCCC2)S/C1=C/c1ccccc1Cl ZINC000000051532 563513722 /nfs/dbraw/zinc/51/37/22/563513722.db2.gz JQFXMMIKLXBOIH-JLHYYAGUSA-N 0 0 306.818 3.796 50 10 DHCARN COc1ccc(NC2=NC(=O)C(=Cc3cccs3)S2)cc1 ZINC000007275674 563639797 /nfs/dbraw/zinc/63/97/97/563639797.db2.gz HQLXSTSIWKJRKI-LCYFTJDESA-N 0 0 316.407 3.839 50 10 DHCARN Cc1noc2c1[C@@H](c1ccc(O)c(O)c1)C1=C(CCCC1=O)N2 ZINC000102719786 563661844 /nfs/dbraw/zinc/66/18/44/563661844.db2.gz KNNXZODTZZRWQF-OAHLLOKOSA-N 0 0 312.325 3.608 50 10 DHCARN CC1CCN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)CC1 ZINC000000530870 563665424 /nfs/dbraw/zinc/66/54/24/563665424.db2.gz JKAXHFLBYANARA-UVTDQMKNSA-N 0 0 304.390 3.528 50 10 DHCARN Cc1cc2n(n1)[C@@H](c1ccc(O)c(O)c1)Nc1ccc(C)cc1-2 ZINC000000817724 563720799 /nfs/dbraw/zinc/72/07/99/563720799.db2.gz UMLQWORIGGAHPP-SFHVURJKSA-N 0 0 307.353 3.551 50 10 DHCARN Cc1cc2n(n1)[C@H](c1ccc(O)c(O)c1)Nc1c(C)cccc1-2 ZINC000000818093 563721379 /nfs/dbraw/zinc/72/13/79/563721379.db2.gz LODMNBKZYHGTAH-GOSISDBHSA-N 0 0 307.353 3.551 50 10 DHCARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000000975495 563785534 /nfs/dbraw/zinc/78/55/34/563785534.db2.gz VVYUJGLIMFJYFM-OQLLNIDSSA-N 0 0 312.394 3.726 50 10 DHCARN Cc1cccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)c1 ZINC000001817162 563796308 /nfs/dbraw/zinc/79/63/08/563796308.db2.gz YGJRHBRFJRPKEX-ZROIWOOFSA-N 0 0 312.419 3.796 50 10 DHCARN O=C(c1ccco1)c1coc2ccc([O-])c(C[NH+]3CCCC3)c12 ZINC000252491684 563884013 /nfs/dbraw/zinc/88/40/13/563884013.db2.gz LQUYPNOFBGBRNP-UHFFFAOYSA-N 0 0 311.337 3.558 50 10 DHCARN Cc1sc2ncnc(NCc3ccc(N(C)C)cc3)c2c1C ZINC000007366225 563905343 /nfs/dbraw/zinc/90/53/43/563905343.db2.gz SACSCXYWQSCFSU-UHFFFAOYSA-N 0 0 312.442 3.986 50 10 DHCARN Nc1ccc(CC(=O)N2CCC[C@@H](c3ccccc3)CC2)cc1 ZINC000225471510 563928446 /nfs/dbraw/zinc/92/84/46/563928446.db2.gz QGGGQURTELXKND-GOSISDBHSA-N 0 0 308.425 3.608 50 10 DHCARN Cc1ccc(C)n1-c1ccc(C(=O)N[C@H](C)c2cccnc2)cc1 ZINC000007987131 563945988 /nfs/dbraw/zinc/94/59/88/563945988.db2.gz IBWVHJMYDXDYQI-MRXNPFEDSA-N 0 0 319.408 3.980 50 10 DHCARN CCCN(Cc1ccccc1O)C(=O)Nc1ccccc1F ZINC000069454781 563953001 /nfs/dbraw/zinc/95/30/01/563953001.db2.gz RHUBKMDGNHJYOS-UHFFFAOYSA-N 0 0 302.349 3.975 50 10 DHCARN COc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1OC ZINC000012946351 1017889057 /nfs/dbraw/zinc/88/90/57/1017889057.db2.gz WGVFXKWTJPABSP-MHWRWJLKSA-N 0 0 322.360 3.994 50 10 DHCARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000013601393 1024837973 /nfs/dbraw/zinc/83/79/73/1024837973.db2.gz VVYUJGLIMFJYFM-DHDCSXOGSA-N 0 0 312.394 3.726 50 10 DHCARN Cc1ccccc1/C=C1\SC(=S)N(c2cccnc2)C1=O ZINC000007166106 1027733637 /nfs/dbraw/zinc/73/36/37/1027733637.db2.gz JAAGQNUZQVAVOU-ZROIWOOFSA-N 0 0 312.419 3.796 50 10 DHCARN Cc1ccccc1/C=C1/SC(=S)N(c2cccnc2)C1=O ZINC000096663471 185385423 /nfs/dbraw/zinc/38/54/23/185385423.db2.gz JAAGQNUZQVAVOU-NTEUORMPSA-N 0 0 312.419 3.796 50 10 DHCARN CC(=O)Oc1ccccc1/C=C1\C=C(c2ccccc2)OC1=O ZINC000000457376 180796882 /nfs/dbraw/zinc/79/68/82/180796882.db2.gz STOJSDLRUBDKEF-LFIBNONCSA-N 0 0 306.317 3.593 50 10 DHCARN CCN(C)c1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000000483107 180804876 /nfs/dbraw/zinc/80/48/76/180804876.db2.gz RXHWJDZQPLXMFY-XMHGGMMESA-N 0 0 319.408 3.949 50 10 DHCARN COc1cccc([C@@H]2Nc3ccccc3-c3cc(C)nn32)c1O ZINC000000817689 180835528 /nfs/dbraw/zinc/83/55/28/180835528.db2.gz HTEGCUNVKKQSJV-GOSISDBHSA-N 0 0 307.353 3.545 50 10 DHCARN CCCC(O)(CCC)C(=O)N=NC1C(=O)Nc2ccccc21 ZINC000004553018 181123871 /nfs/dbraw/zinc/12/38/71/181123871.db2.gz UGGBBXIKZRXTJW-VHEBQXMUSA-N 0 0 303.362 3.815 50 10 DHCARN COc1ccccc1/N=N/C(=S)NNc1ccccc1OC ZINC000004989651 181185942 /nfs/dbraw/zinc/18/59/42/181185942.db2.gz IRUYXBIBVHZVDC-HTXNQAPBSA-N 0 0 316.386 3.689 50 10 DHCARN Cc1cc(COC(=O)c2cc(C)n(-c3ccccc3)c2C)no1 ZINC000005259751 181222869 /nfs/dbraw/zinc/22/28/69/181222869.db2.gz UODGTQQSFANDQJ-UHFFFAOYSA-N 0 0 310.353 3.748 50 10 DHCARN Cc1cc(CNC(=O)NC(C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000009228621 181608088 /nfs/dbraw/zinc/60/80/88/181608088.db2.gz HZOGUKRDZUGJHA-UHFFFAOYSA-N 0 0 319.836 3.955 50 10 DHCARN COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@@H]21 ZINC000012630611 181784033 /nfs/dbraw/zinc/78/40/33/181784033.db2.gz 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CCN(CC)c1ccc(/N=N/c2cn(C)nc2[N+](=O)[O-])cc1 ZINC000004728839 181143946 /nfs/dbraw/zinc/14/39/46/181143946.db2.gz OGDLPYIWBLDENU-FOCLMDBBSA-N 0 0 302.338 3.590 50 10 DHCARN COc1cccc2c1OC(C)(C)N1N=C(c3ccccc3O)C[C@@H]21 ZINC000006721843 181376992 /nfs/dbraw/zinc/37/69/92/181376992.db2.gz YMJXAZLJJKAVSP-HNNXBMFYSA-N 0 0 324.380 3.680 50 10 DHCARN CC(C)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3O)=NN21 ZINC000006721576 181377002 /nfs/dbraw/zinc/37/70/02/181377002.db2.gz UEJZBOXQVUOYRE-LPHOPBHVSA-N 0 0 308.381 3.918 50 10 DHCARN CCOC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)n1c(C)ccc1C ZINC000006783846 181387485 /nfs/dbraw/zinc/38/74/85/181387485.db2.gz MXMHMHHOPWTZIG-MRXNPFEDSA-N 0 0 316.357 3.556 50 10 DHCARN O=C1NC(=S)S/C1=C\c1ccc(-c2ccc(F)cc2)o1 ZINC000013306753 181842511 /nfs/dbraw/zinc/84/25/11/181842511.db2.gz VFWDOUPBVKMFTG-GHXNOFRVSA-N 0 0 305.355 3.575 50 10 DHCARN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@@H]21 ZINC000013471388 181853172 /nfs/dbraw/zinc/85/31/72/181853172.db2.gz 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/nfs/dbraw/zinc/24/83/46/563248346.db2.gz KYOMZAZMMHCCLL-NTUHNPAUSA-N 0 0 324.448 3.749 50 10 DHCARN S=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1 ZINC000000459162 563258514 /nfs/dbraw/zinc/25/85/14/563258514.db2.gz YTYGLKQMJWZCDC-UHFFFAOYSA-N 0 0 312.225 3.875 50 10 DHCARN O=C1/C(=C/c2cccnc2)SC(=S)N1c1cccc(F)c1 ZINC000000971681 563272984 /nfs/dbraw/zinc/27/29/84/563272984.db2.gz HHPVJLOETLPSDL-QPEQYQDCSA-N 0 0 316.382 3.627 50 10 DHCARN O=C1NC(=S)S/C1=C/c1cccn1-c1ccc(Cl)cc1 ZINC000001177958 563278746 /nfs/dbraw/zinc/27/87/46/563278746.db2.gz XOHZQVBOQYLDNB-XYOKQWHBSA-N 0 0 320.826 3.620 50 10 DHCARN CN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S ZINC000003213272 563324017 /nfs/dbraw/zinc/32/40/17/563324017.db2.gz PDVMSIHIZHOYNX-UITAMQMPSA-N 0 0 304.223 3.824 50 10 DHCARN CCc1cc(=O)oc2cc(C)c(C[N@@H+]3CCC[C@@H](C)C3)c([O-])c12 ZINC000005112356 563329304 /nfs/dbraw/zinc/32/93/04/563329304.db2.gz FOOAKAQZEAOZQZ-GFCCVEGCSA-N 0 0 315.413 3.601 50 10 DHCARN CC(C)Oc1ccccc1/C=C1\SC(N2CCCC2)=NC1=O ZINC000013749020 563388764 /nfs/dbraw/zinc/38/87/64/563388764.db2.gz MMKKHUOAARANLH-PTNGSMBKSA-N 0 0 316.426 3.540 50 10 DHCARN COc1ccc(/C=C2/SC(=S)N(C)C2=O)c2ccccc12 ZINC000015011604 563405338 /nfs/dbraw/zinc/40/53/38/563405338.db2.gz XGQUQIBGTOXAPY-NTEUORMPSA-N 0 0 315.419 3.679 50 10 DHCARN Cc1cc(C(=O)NOCc2ccccc2)c(C)n1-c1ccccc1 ZINC000025282717 563421782 /nfs/dbraw/zinc/42/17/82/563421782.db2.gz QPAAQJAGIAELRL-UHFFFAOYSA-N 0 0 320.392 3.956 50 10 DHCARN Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(F)cc1 ZINC000000038233 563508455 /nfs/dbraw/zinc/50/84/55/563508455.db2.gz RYIVINSSPOAIBA-UHFFFAOYSA-N 0 0 314.404 3.902 50 10 DHCARN O=C1c2ccccc2N[C@H](c2ccccc2O)N1Cc1ccco1 ZINC000000053757 563514022 /nfs/dbraw/zinc/51/40/22/563514022.db2.gz NFXIBJVSCBTWDW-SFHVURJKSA-N 0 0 320.348 3.752 50 10 DHCARN COc1ccc(C2=C/C(=C/c3ccccc3OC)C(=O)O2)cc1 ZINC000000199914 563577361 /nfs/dbraw/zinc/57/73/61/563577361.db2.gz JFGYSJOKBZHUTR-PTNGSMBKSA-N 0 0 308.333 3.685 50 10 DHCARN Cc1cc(C)c2[nH]c(C3C(=O)c4ccccc4C3=O)cc(=O)c2c1 ZINC000100918199 563647065 /nfs/dbraw/zinc/64/70/65/563647065.db2.gz QVOHVFVQZGMOON-UHFFFAOYSA-N 0 0 317.344 3.720 50 10 DHCARN CC(C)OC(=O)c1sc2nc(-c3cccnc3)ccc2c1N ZINC000000497532 563650586 /nfs/dbraw/zinc/65/05/86/563650586.db2.gz HETMEJHVBUOBDF-UHFFFAOYSA-N 0 0 313.382 3.506 50 10 DHCARN CC(=O)N1N=C(c2cc(Cl)ccc2O)C[C@H]1c1ccccc1 ZINC000000545510 563669428 /nfs/dbraw/zinc/66/94/28/563669428.db2.gz KWVGUSFOVWIRGU-INIZCTEOSA-N 0 0 314.772 3.743 50 10 DHCARN Cc1cc2n(n1)[C@H](c1ccc(O)cc1O)Nc1c(C)cc(C)cc1-2 ZINC000000818044 563720655 /nfs/dbraw/zinc/72/06/55/563720655.db2.gz WAIAVJLUQWOKKT-LJQANCHMSA-N 0 0 321.380 3.859 50 10 DHCARN COc1ccc(C2=C/C(=C\c3cccs3)C(=O)O2)c(OC)c1 ZINC000033400642 563724609 /nfs/dbraw/zinc/72/46/09/563724609.db2.gz QRKCSWHXGCLPAT-DHZHZOJOSA-N 0 0 314.362 3.747 50 10 DHCARN O=C1/C(=C/c2ccccn2)SC(=S)N1c1ccc(F)cc1 ZINC000001266341 563810197 /nfs/dbraw/zinc/81/01/97/563810197.db2.gz ZNVLHRHFLIYZLO-LCYFTJDESA-N 0 0 316.382 3.627 50 10 DHCARN Cn1c(Cl)cnc1C[N@H+](Cc1ccccc1O)C1CCCC1 ZINC000084303828 563825829 /nfs/dbraw/zinc/82/58/29/563825829.db2.gz CAOKFFMQWJJVFT-UHFFFAOYSA-N 0 0 319.836 3.724 50 10 DHCARN FC(F)(F)c1ccnc(NCc2ccc(N3CCCC3)cc2)n1 ZINC000084403238 563826483 /nfs/dbraw/zinc/82/64/83/563826483.db2.gz XPUCTPPYLOKCPD-UHFFFAOYSA-N 0 0 322.334 3.708 50 10 DHCARN Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1ccccc1 ZINC000013655969 563928491 /nfs/dbraw/zinc/92/84/91/563928491.db2.gz HGDVAXSIRLADHC-ZROIWOOFSA-N 0 0 314.435 3.583 50 10 DHCARN CC[C@@H]([NH2+]CCn1ccnc1)c1ccc(Cl)c(Cl)c1[O-] ZINC000154892809 563930409 /nfs/dbraw/zinc/93/04/09/563930409.db2.gz AGUHHQMYSUJGMU-GFCCVEGCSA-N 0 0 314.216 3.636 50 10 DHCARN COc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1C ZINC000096291369 563936224 /nfs/dbraw/zinc/93/62/24/563936224.db2.gz DRXUEJWWTKNSEF-XNTDXEJSSA-N 0 0 316.426 3.506 50 10 DHCARN C[C@@H](Cc1ccc(N)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000670419690 563940438 /nfs/dbraw/zinc/94/04/38/563940438.db2.gz IWCONFFUEOIDMY-UGFPPAMCSA-N 0 0 312.457 3.532 50 10 DHCARN Cc1ccccc1N1C(=O)/C(=C\c2cccnc2)SC1=S ZINC000005813336 1033097438 /nfs/dbraw/zinc/09/74/38/1033097438.db2.gz PCGKOLJOFQTCJW-NTEUORMPSA-N 0 0 312.419 3.796 50 10 DHCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccc(Cl)cc1 ZINC000015980568 1026797286 /nfs/dbraw/zinc/79/72/86/1026797286.db2.gz VWJZGZIZUNRLCR-LCYFTJDESA-N 0 0 306.818 3.843 50 10 DHCARN CN1C(=O)/C(=C/c2c(Cl)nc3ccccn23)c2ccccc21 ZINC000096792062 185388450 /nfs/dbraw/zinc/38/84/50/185388450.db2.gz BMYRARBGNMVJAL-ZRDIBKRKSA-N 0 0 309.756 3.505 50 10 DHCARN CN(C)c1ccc(/C=C\C(=O)N2CCC[C@@H]2c2ccncc2)cc1 ZINC000096996641 185395563 /nfs/dbraw/zinc/39/55/63/185395563.db2.gz LGELLDVVGYIBGR-JNLAIUADSA-N 0 0 321.424 3.525 50 10 DHCARN Cc1cc(C(=O)NCC2CC2)c(C)n1-c1cccc(Cl)c1 ZINC000048311632 190676176 /nfs/dbraw/zinc/67/61/76/190676176.db2.gz JRJNZPXGEWADFJ-UHFFFAOYSA-N 0 0 302.805 3.887 50 10 DHCARN Cc1cc(S(=O)(=O)Cc2ccc(N)cc2)c(C)cc1Cl ZINC000000120049 180699255 /nfs/dbraw/zinc/69/92/55/180699255.db2.gz RFGXQZBPWAITDJ-UHFFFAOYSA-N 0 0 309.818 3.513 50 10 DHCARN O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccccc1[N+](=O)[O-] ZINC000000465587 180799480 /nfs/dbraw/zinc/79/94/80/180799480.db2.gz BIEOCJDEXVJDCQ-UKTHLTGXSA-N 0 0 311.268 3.715 50 10 DHCARN Cc1cc(C(=O)COC(=O)c2ccco2)c(C)n1-c1ccccc1 ZINC000003509755 181028136 /nfs/dbraw/zinc/02/81/36/181028136.db2.gz UKFIWLBYCPTIEP-UHFFFAOYSA-N 0 0 323.348 3.727 50 10 DHCARN COc1ccc([C@H]2CC(c3ccc4ccccc4c3O)=NN2)cc1 ZINC000004143115 181078649 /nfs/dbraw/zinc/07/86/49/181078649.db2.gz QEWVCFBPRUAMAL-GOSISDBHSA-N 0 0 318.376 3.993 50 10 DHCARN O=C(c1ccco1)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccco1 ZINC000004292027 181093508 /nfs/dbraw/zinc/09/35/08/181093508.db2.gz VJUDRBLMQHSEQX-HNNXBMFYSA-N 0 0 322.320 3.570 50 10 DHCARN CCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1O ZINC000004292042 181093536 /nfs/dbraw/zinc/09/35/36/181093536.db2.gz DCSUQDLPTVIXGC-QGZVFWFLSA-N 0 0 308.381 3.788 50 10 DHCARN COc1cccc([C@H]2Nc3ccc(C)cc3-c3cc(C)nn32)c1O ZINC000004458730 181110861 /nfs/dbraw/zinc/11/08/61/181110861.db2.gz MFZMOQWCDMCBOI-IBGZPJMESA-N 0 0 321.380 3.854 50 10 DHCARN Cc1cc2c(cc1C)N1C(=NC(=O)/C(=C/c3ccco3)C1=N)S2 ZINC000004635868 181130827 /nfs/dbraw/zinc/13/08/27/181130827.db2.gz KKDONJIENXVBLJ-LRVNMVSOSA-N 0 0 323.377 3.766 50 10 DHCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1cccc(O)c1 ZINC000005337657 181231038 /nfs/dbraw/zinc/23/10/38/181231038.db2.gz MWZAKXMOFIWYQL-WQRHYEAKSA-N 0 0 321.380 3.728 50 10 DHCARN CCc1ccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)cc1 ZINC000005561622 181257816 /nfs/dbraw/zinc/25/78/16/181257816.db2.gz ULUSEVUAVCDMEV-VBKFSLOCSA-N 0 0 314.454 3.951 50 10 DHCARN Cc1ccc(C)n1-c1ccc(C(=O)O[C@H]2CCCCC2=O)cc1 ZINC000005643827 181267160 /nfs/dbraw/zinc/26/71/60/181267160.db2.gz IAMAWGGWZKESPN-SFHVURJKSA-N 0 0 311.381 3.763 50 10 DHCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccccc1C ZINC000006860978 181398671 /nfs/dbraw/zinc/39/86/71/181398671.db2.gz URKKLGJHTZHYJR-WJDWOHSUSA-N 0 0 309.344 3.853 50 10 DHCARN O=C1/C(=C/c2cccc(F)c2)SC(=S)N1C1CCCC1 ZINC000013788020 181896532 /nfs/dbraw/zinc/89/65/32/181896532.db2.gz FRAKJCYCCGYXHZ-LCYFTJDESA-N 0 0 307.415 3.970 50 10 DHCARN Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)Cc2ccc(N)cc2)C1 ZINC000159882102 197371179 /nfs/dbraw/zinc/37/11/79/197371179.db2.gz WOBYVDBFWKDIRQ-WBVHZDCISA-N 0 0 308.425 3.524 50 10 DHCARN CCOc1ccc(O)c([C@@H]2Nc3ccccc3C(=O)N2C2CC2)c1 ZINC000032666151 182654211 /nfs/dbraw/zinc/65/42/11/182654211.db2.gz GNMLAMGWIJFCNT-GOSISDBHSA-N 0 0 324.380 3.520 50 10 DHCARN COc1cccc(CNc2cc(OC)c(Cl)cc2OC)c1O ZINC000044836347 183441005 /nfs/dbraw/zinc/44/10/05/183441005.db2.gz BOGDOQMTBWRWGA-UHFFFAOYSA-N 0 0 323.776 3.684 50 10 DHCARN CCCCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000002707136 563311949 /nfs/dbraw/zinc/31/19/49/563311949.db2.gz BFKHUMGORFAFBA-XFXZXTDPSA-N 0 0 322.411 3.596 50 10 DHCARN COc1ccc(Br)cc1CNc1ccc(O)cc1 ZINC000000359741 563244455 /nfs/dbraw/zinc/24/44/55/563244455.db2.gz MOTUUYZYYKGOPA-UHFFFAOYSA-N 0 0 308.175 3.775 50 10 DHCARN O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(Cl)cc1 ZINC000000378492 563247581 /nfs/dbraw/zinc/24/75/81/563247581.db2.gz ALXBEXAMSVWNKU-UHFFFAOYSA-N 0 0 314.724 3.522 50 10 DHCARN CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(N(C)C)cc1 ZINC000000444420 563255069 /nfs/dbraw/zinc/25/50/69/563255069.db2.gz BALKFVWBSIMJDX-INIZCTEOSA-N 0 0 313.426 3.512 50 10 DHCARN CC(C)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S ZINC000001112034 563277723 /nfs/dbraw/zinc/27/77/23/563277723.db2.gz NQWYNAIRBOUVDK-ZROIWOOFSA-N 0 0 320.483 3.610 50 10 DHCARN Cc1ccc(N2C(=O)/C(=C/c3ccncc3)SC2=S)cc1 ZINC000001160447 563278558 /nfs/dbraw/zinc/27/85/58/563278558.db2.gz ZJZXOZHZPFLLIO-UVTDQMKNSA-N 0 0 312.419 3.796 50 10 DHCARN O=C1/C(=C/c2ccco2)SC(=S)N1Nc1ccccc1 ZINC000001192438 563279335 /nfs/dbraw/zinc/27/93/35/563279335.db2.gz XEGLJGATOFUDDR-XFXZXTDPSA-N 0 0 302.380 3.508 50 10 DHCARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1cccc(C)c1 ZINC000001211183 563279390 /nfs/dbraw/zinc/27/93/90/563279390.db2.gz JBNMIQMGZMHTHX-OQLLNIDSSA-N 0 0 312.394 3.726 50 10 DHCARN CCOc1ccc(Cl)cc1/C=C1/SC(=S)N(C)C1=O ZINC000002964336 563318111 /nfs/dbraw/zinc/31/81/11/563318111.db2.gz LEMBPGBQONVZNB-YRNVUSSQSA-N 0 0 313.831 3.570 50 10 DHCARN CCCOc1ccccc1/C=C1/SC(N2CCCC2)=NC1=O ZINC000002397952 563332701 /nfs/dbraw/zinc/33/27/01/563332701.db2.gz AOQBHQYAKGLEMU-NTCAYCPXSA-N 0 0 316.426 3.542 50 10 DHCARN Cc1cccc(N2C(=O)/C(=C/c3ccncc3)SC2=S)c1 ZINC000013284517 563380290 /nfs/dbraw/zinc/38/02/90/563380290.db2.gz ZLJOJODCTQNUBE-UVTDQMKNSA-N 0 0 312.419 3.796 50 10 DHCARN COC(=O)c1sc2nc3c(cc2c1N)C[C@@H](C(C)(C)C)CC3 ZINC000013579082 563466724 /nfs/dbraw/zinc/46/67/24/563466724.db2.gz VCLNNIHWHAFBFS-JTQLQIEISA-N 0 0 318.442 3.816 50 10 DHCARN COc1ccc(N2CCN(c3nc(C)cs3)CC2(C)C)cc1 ZINC000077287712 563508167 /nfs/dbraw/zinc/50/81/67/563508167.db2.gz LKDQMBSULNEEQS-UHFFFAOYSA-N 0 0 317.458 3.565 50 10 DHCARN CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCC(C)CC2)c1[O-] ZINC000000137927 563572814 /nfs/dbraw/zinc/57/28/14/563572814.db2.gz VNOSBRBTSMDLFT-UHFFFAOYSA-N 0 0 315.413 3.601 50 10 biogenic DHCARN CCC(=O)N[C@H](c1ccc(C)cc1)c1ccc2cccnc2c1O ZINC000000102655 563606928 /nfs/dbraw/zinc/60/69/28/563606928.db2.gz VINGTFWNMOXCNQ-GOSISDBHSA-N 0 0 320.392 3.864 50 10 DHCARN Oc1ccc(-c2csc(NCCc3ccccc3)n2)cc1O ZINC000000469237 563624114 /nfs/dbraw/zinc/62/41/14/563624114.db2.gz RAZKMECPPOJYBW-UHFFFAOYSA-N 0 0 312.394 3.876 50 10 DHCARN O=C1/C(=C/c2ccncc2)SC(=S)N1c1ccccc1F ZINC000001158251 563789680 /nfs/dbraw/zinc/78/96/80/563789680.db2.gz VKEJFWMIOPJSCQ-LCYFTJDESA-N 0 0 316.382 3.627 50 10 DHCARN CC[C@@H]1CCCC[N@@H+]1Cc1cc2c(C)cc(=O)oc2c(C)c1[O-] ZINC000002128459 563887470 /nfs/dbraw/zinc/88/74/70/563887470.db2.gz ZHXMXULAXFVSAG-OAHLLOKOSA-N 0 0 315.413 3.880 50 10 biogenic DHCARN CC[C@@H]([NH2+]Cc1ccnn1C)c1ccc(Cl)c(Cl)c1[O-] ZINC000155097532 563930498 /nfs/dbraw/zinc/93/04/98/563930498.db2.gz XZDOOAMIHMEQEM-GFCCVEGCSA-N 0 0 314.216 3.673 50 10 DHCARN COc1ccccc1NC(=S)N(C)[C@@H](C)c1ccccc1O ZINC000095349215 563931226 /nfs/dbraw/zinc/93/12/26/563931226.db2.gz SIBOQGWHYKYGBQ-LBPRGKRZSA-N 0 0 316.426 3.791 50 10 DHCARN O=C1N=C(NC2CCCCC2)SC1=Cc1c(F)cccc1F ZINC000096121214 563935718 /nfs/dbraw/zinc/93/57/18/563935718.db2.gz WTGLLULYJRJCTB-NTEUORMPSA-N 0 0 322.380 3.857 50 10 DHCARN CCOc1ccccc1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000028332457 563939397 /nfs/dbraw/zinc/93/93/97/563939397.db2.gz SSOOWAAHWICMGY-UHFFFAOYSA-N 0 0 324.424 3.616 50 10 DHCARN CCOC(=O)COc1ccc(/N=N/c2ccc(CO)cc2)cc1 ZINC000670421357 563941093 /nfs/dbraw/zinc/94/10/93/563941093.db2.gz PQTLTAKWUXAKMA-VHEBQXMUSA-N 0 0 314.341 3.536 50 10 DHCARN CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)C)cc1 ZINC000007886432 1022948621 /nfs/dbraw/zinc/94/86/21/1022948621.db2.gz VVBRECIRPRGPCD-SFHVURJKSA-N 0 0 309.413 3.729 50 10 DHCARN Cc1cc(CN(C)C(=O)c2cc(C)n(-c3ccccc3)c2C)no1 ZINC000025139446 1026158374 /nfs/dbraw/zinc/15/83/74/1026158374.db2.gz GEKNLHFMHQYPBW-UHFFFAOYSA-N 0 0 323.396 3.663 50 10 DHCARN CC(C)c1nsc(NCc2ccc3cccnc3c2O)n1 ZINC000871073599 1036705712 /nfs/dbraw/zinc/70/57/12/1036705712.db2.gz CAHHNVUMEPMCMM-UHFFFAOYSA-N 0 0 300.387 3.527 50 10 DHCARN S=C(c1ccc(-c2ccccc2Cl)o1)N1CCOCC1 ZINC000000146926 180708100 /nfs/dbraw/zinc/70/81/00/180708100.db2.gz AHPKREHUENESSS-UHFFFAOYSA-N 0 0 307.802 3.608 50 10 aggregator DHCARN COc1cccc([C@@H]2Nc3c(C)cccc3-c3cc(C)nn32)c1O ZINC000000818129 180835494 /nfs/dbraw/zinc/83/54/94/180835494.db2.gz HUDGKGLZCWMWQE-LJQANCHMSA-N 0 0 321.380 3.854 50 10 DHCARN Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1ccccc1 ZINC000000970707 180838887 /nfs/dbraw/zinc/83/88/87/180838887.db2.gz PLJSBSQVXCXKKY-XNTDXEJSSA-N 0 0 312.394 3.760 50 10 DHCARN O=C1/C(=C/c2ccccc2)SC(=S)N1Cc1ccco1 ZINC000001450927 180867726 /nfs/dbraw/zinc/86/77/26/180867726.db2.gz NYIMBDFFFNLOJU-LCYFTJDESA-N 0 0 301.392 3.681 50 10 DHCARN COc1cccc(N2C(=O)/C(=C/c3ccco3)SC2=S)c1 ZINC000001806699 180897210 /nfs/dbraw/zinc/89/72/10/180897210.db2.gz IUQISHLDBFYIFF-LCYFTJDESA-N 0 0 317.391 3.694 50 10 DHCARN Cc1cc(-c2csc(N)n2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003336003 181007699 /nfs/dbraw/zinc/00/76/99/181007699.db2.gz QJQSPEAMESLGCY-UHFFFAOYSA-N 0 0 313.382 3.529 50 10 DHCARN CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000003861958 181050285 /nfs/dbraw/zinc/05/02/85/181050285.db2.gz BWLKBNPCIDJFBF-WOJGMQOQSA-N 0 0 323.371 3.698 50 10 DHCARN COc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1 ZINC000004092882 181072554 /nfs/dbraw/zinc/07/25/54/181072554.db2.gz YAHYIQKRLNMFDC-UHFFFAOYSA-N 0 0 318.427 3.909 50 10 aggregator DHCARN C[C@@H]([C@H](O)c1ccccc1)N(C)/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000004468862 181111609 /nfs/dbraw/zinc/11/16/09/181111609.db2.gz ZLTQIYWKLSDOQZ-VFVJVORHSA-N 0 0 314.345 3.647 50 10 DHCARN CCCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S ZINC000004795413 181153517 /nfs/dbraw/zinc/15/35/17/181153517.db2.gz QFFDVMIFSYNYEE-JLHYYAGUSA-N 0 0 307.440 3.697 50 10 DHCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNNc1ccccc1C ZINC000005339799 181231772 /nfs/dbraw/zinc/23/17/72/181231772.db2.gz LCXSANXTNWBPCL-ATVHPVEESA-N 0 0 320.396 3.527 50 10 DHCARN COc1cccc(CN2CCC[C@@H]2c2cc(C(C)C)on2)c1O ZINC000021720568 182286325 /nfs/dbraw/zinc/28/63/25/182286325.db2.gz RWYPVBPMQMENSN-OAHLLOKOSA-N 0 0 316.401 3.849 50 10 DHCARN Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)Cc2ccc(N)cc2)C1 ZINC000159881975 197371043 /nfs/dbraw/zinc/37/10/43/197371043.db2.gz WOBYVDBFWKDIRQ-NVXWUHKLSA-N 0 0 308.425 3.524 50 10 DHCARN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNC1CCCC1 ZINC000100113983 193795371 /nfs/dbraw/zinc/79/53/71/193795371.db2.gz URYUDMZRVKQFNB-FOWTUZBSSA-N 0 0 315.392 3.745 50 10 DHCARN O=[N+]([O-])c1ccccc1/N=N/c1ccc(N2CCOCC2)cc1 ZINC000004892331 134465566 /nfs/dbraw/zinc/46/55/66/134465566.db2.gz IOIDOVGMJUIFIU-ISLYRVAYSA-N 0 0 312.329 3.847 50 10 DHCARN CC1CCN(C2=NC(=O)/C(=C/c3ccccc3F)S2)CC1 ZINC000000082761 563214371 /nfs/dbraw/zinc/21/43/71/563214371.db2.gz YWNBQTQLVGWYJQ-UVTDQMKNSA-N 0 0 304.390 3.528 50 10 DHCARN CC(C)(C)C1(C)OC(=O)C(=Cc2ccccc2Cl)C(=O)O1 ZINC000000104019 563217692 /nfs/dbraw/zinc/21/76/92/563217692.db2.gz IKTKGVDHHBPRAJ-UHFFFAOYSA-N 0 0 308.761 3.586 50 10 DHCARN COc1ccccc1[C@H](NC(C)=O)c1c(O)ccc2ccccc21 ZINC000000245346 563233602 /nfs/dbraw/zinc/23/36/02/563233602.db2.gz ZYHJJJSGBCPPRP-FQEVSTJZSA-N 0 0 321.376 3.780 50 10 DHCARN S=C(NCc1ccccn1)Nc1ccc(Cl)cc1Cl ZINC000000452469 563256623 /nfs/dbraw/zinc/25/66/23/563256623.db2.gz CBNDUHFERAORQB-UHFFFAOYSA-N 0 0 312.225 3.875 50 10 DHCARN O=C1N=C(Nc2cccnc2)SC1=CC=Cc1ccccc1 ZINC000008766085 563350074 /nfs/dbraw/zinc/35/00/74/563350074.db2.gz UIOSGLZBCQBGMK-JBZDNPHWSA-N 0 0 307.378 3.720 50 10 DHCARN Cc1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)o1 ZINC000013774351 563389469 /nfs/dbraw/zinc/38/94/69/563389469.db2.gz XQUBPUKLKPDYGU-LCYFTJDESA-N 0 0 316.407 3.816 50 10 DHCARN CCOc1ccc(OCC)c(NCc2cccc(OC)c2O)c1 ZINC000044836311 563462369 /nfs/dbraw/zinc/46/23/69/563462369.db2.gz DINJEZCKRRFDTA-UHFFFAOYSA-N 0 0 317.385 3.810 50 10 DHCARN Cc1ccc(C(=O)NCc2ccc3c(c2)CCCN3C)c(C)c1 ZINC000058300290 563478521 /nfs/dbraw/zinc/47/85/21/563478521.db2.gz JPHVCLNHEZOMDK-UHFFFAOYSA-N 0 0 308.425 3.616 50 10 DHCARN CCOC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(C)cc1 ZINC000100249930 563589098 /nfs/dbraw/zinc/58/90/98/563589098.db2.gz ZAEDVOBWYDGTIB-LGMDPLHJSA-N 0 0 321.380 3.688 50 10 DHCARN CCN(CC)c1ccc(/N=N/c2nn(C)c(C)c2[N+](=O)[O-])cc1 ZINC000100482778 563594107 /nfs/dbraw/zinc/59/41/07/563594107.db2.gz CBTVICGCXKAORE-WUKNDPDISA-N 0 0 316.365 3.898 50 10 DHCARN O=C(Nc1cccnc1)N(Cc1ccco1)Cc1ccccc1O ZINC000047565133 563681804 /nfs/dbraw/zinc/68/18/04/563681804.db2.gz AJUOPDAOJBVDDN-UHFFFAOYSA-N 0 0 323.352 3.615 50 10 DHCARN C[C@@H]1C[C@@H](c2cccc(F)c2)N(C(=O)Cc2ccc(N)cc2)C1 ZINC000225473003 563928688 /nfs/dbraw/zinc/92/86/88/563928688.db2.gz UNLKZYLDNGCCAT-ACJLOTCBSA-N 0 0 312.388 3.560 50 10 DHCARN CC(C)(C)C[C@H](NC(=O)Cc1ccc(N)cc1)c1cccnc1 ZINC000670453442 563944510 /nfs/dbraw/zinc/94/45/10/563944510.db2.gz MJUWPWVOFBLSQF-KRWDZBQOSA-N 0 0 311.429 3.500 50 10 DHCARN CC(C)N1C(=O)/C(=C/c2ccc3c(c2)C[C@H](C)O3)SC1=S ZINC000008869949 563951227 /nfs/dbraw/zinc/95/12/27/563951227.db2.gz LFHUADMZJWEJQT-WULZRQGASA-N 0 0 319.451 3.620 50 10 DHCARN Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)cc2C)cc1 ZINC000000193472 568421536 /nfs/dbraw/zinc/42/15/36/568421536.db2.gz ZXOFRJDBDUMWCO-UHFFFAOYSA-N 0 0 319.426 3.933 50 10 DHCARN C(=C\c1ccc(N2CCOCC2)cc1)\c1nc2ccccc2o1 ZINC000048557319 1028145057 /nfs/dbraw/zinc/14/50/57/1028145057.db2.gz RHVBUZWUKLZQFM-YFHOEESVSA-N 0 0 306.365 3.835 50 10 DHCARN CN(C)c1ccc(C(c2ccc(N(C)C)cc2)C(C)(C)O)cc1 ZINC000071769920 191030154 /nfs/dbraw/zinc/03/01/54/191030154.db2.gz QSVMTPNIEBOBGZ-UHFFFAOYSA-N 0 0 312.457 3.721 50 10 DHCARN Cc1cc2n(n1)[C@@H](c1ccc(O)c(O)c1)Nc1c(C)cc(C)cc1-2 ZINC000000818041 180835183 /nfs/dbraw/zinc/83/51/83/180835183.db2.gz HXPOESYMNLFWGO-IBGZPJMESA-N 0 0 321.380 3.859 50 10 DHCARN Cc1ccsc1/C=C1\SC(N2CCC[C@@H](C)C2)=NC1=O ZINC000003636031 181042679 /nfs/dbraw/zinc/04/26/79/181042679.db2.gz AYOMMTVPKBYFPR-GARZTLJTSA-N 0 0 306.456 3.759 50 10 DHCARN Cc1nc(N)sc1-c1csc(Nc2ccc(O)cc2)n1 ZINC000004139490 181077931 /nfs/dbraw/zinc/07/79/31/181077931.db2.gz JXRGXGZWJHFCOH-UHFFFAOYSA-N 0 0 304.400 3.606 50 10 DHCARN Oc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1 ZINC000005368589 181235358 /nfs/dbraw/zinc/23/53/58/181235358.db2.gz BWGTWHHJCWHRGN-CQSZACIVSA-N 0 0 317.186 3.593 50 10 DHCARN Cc1c([O-])c(C[NH+]2CCCCC2)cc2c3ccccc3c(=O)oc12 ZINC000013126301 181831044 /nfs/dbraw/zinc/83/10/44/181831044.db2.gz ZJXZRXHSMSOSNH-UHFFFAOYSA-N 0 0 323.392 3.946 50 10 DHCARN CCn1c(-c2ccccc2)cnc1SCC(=O)c1ccc[nH]1 ZINC000014094212 181924805 /nfs/dbraw/zinc/92/48/05/181924805.db2.gz NRRMERCXPRYHLO-UHFFFAOYSA-N 0 0 311.410 3.873 50 10 DHCARN COc1ccc(CN2CCC[C@@H]2c2cc(C(C)C)on2)c(O)c1 ZINC000021719758 182286673 /nfs/dbraw/zinc/28/66/73/182286673.db2.gz DJEFCCIALOXIBG-MRXNPFEDSA-N 0 0 316.401 3.849 50 10 DHCARN C[NH+](C)Cc1c2onc(Cc3ccc(Cl)cc3)c2ccc1[O-] ZINC000023127138 182349511 /nfs/dbraw/zinc/34/95/11/182349511.db2.gz KIXCVUBYJLTICZ-UHFFFAOYSA-N 0 0 316.788 3.839 50 10 DHCARN Cn1cc(/C=C\C(=O)N(Cc2ccccc2)c2ccccc2)cn1 ZINC000032467511 182642836 /nfs/dbraw/zinc/64/28/36/182642836.db2.gz UOWCKGVNDXZOBT-SEYXRHQNSA-N 0 0 317.392 3.667 50 10 DHCARN Cc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1C ZINC000040139754 183039250 /nfs/dbraw/zinc/03/92/50/183039250.db2.gz QVTRPVKMCNJCDZ-PTNGSMBKSA-N 0 0 300.427 3.760 50 10 DHCARN COc1ccc(N(C)C[C@@H](O)c2ccccc2Cl)c(OC)c1 ZINC000132117243 196227491 /nfs/dbraw/zinc/22/74/91/196227491.db2.gz LEUFEEGUGAQCNV-MRXNPFEDSA-N 0 0 321.804 3.527 50 10 DHCARN Cc1ccc(C(=O)c2coc3ccc([O-])c(C[NH+](C)C)c23)cc1 ZINC000000054916 563212032 /nfs/dbraw/zinc/21/20/32/563212032.db2.gz OPNNDCHFXRXAHC-UHFFFAOYSA-N 0 0 309.365 3.739 50 10 DHCARN COc1ccc([C@@H](NC(C)=O)c2c(O)ccc3ccccc32)cc1 ZINC000000245360 563233635 /nfs/dbraw/zinc/23/36/35/563233635.db2.gz CZPYHGGEHNLYRK-HXUWFJFHSA-N 0 0 321.376 3.780 50 10 DHCARN COc1cccc(CNc2ccc(Br)cc2)c1O ZINC000000397764 563250659 /nfs/dbraw/zinc/25/06/59/563250659.db2.gz WDTKTNHSIZBRRB-UHFFFAOYSA-N 0 0 308.175 3.775 50 10 DHCARN Cn1cnc2cc(NCc3cccc(Br)c3)ccc21 ZINC000000423346 563252748 /nfs/dbraw/zinc/25/27/48/563252748.db2.gz PKYAXJFERZYKBV-UHFFFAOYSA-N 0 0 316.202 3.948 50 10 DHCARN COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O ZINC000000464712 563259532 /nfs/dbraw/zinc/25/95/32/563259532.db2.gz CFXRYLUCMISZTF-UHFFFAOYSA-N 0 0 311.385 3.944 50 10 DHCARN CC[C@@H](C)N1C(=O)/C(=C/c2cccc(OC)c2)SC1=S ZINC000001103658 563277177 /nfs/dbraw/zinc/27/71/77/563277177.db2.gz FIOMXWIYMSGION-PEHNMLCRSA-N 0 0 307.440 3.695 50 10 DHCARN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@@H]21 ZINC000012629882 563372683 /nfs/dbraw/zinc/37/26/83/563372683.db2.gz RCGSYABGPBFABC-CKEIUWERSA-N 0 0 323.352 3.825 50 10 DHCARN CCN(C(=O)NCc1ccc(N(C)C)cc1)C1CCCCC1 ZINC000032862334 563403927 /nfs/dbraw/zinc/40/39/27/563403927.db2.gz PSEKNRRDKDVTEK-UHFFFAOYSA-N 0 0 303.450 3.617 50 10 DHCARN COc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1[N+](=O)[O-] ZINC000000465673 563448326 /nfs/dbraw/zinc/44/83/26/563448326.db2.gz VCKJFVPGHNKYJZ-NTEUORMPSA-N 0 0 323.304 3.585 50 10 DHCARN Cc1ccsc1-c1nc(COc2cccnc2N)c(C)o1 ZINC000067695800 563489331 /nfs/dbraw/zinc/48/93/31/563489331.db2.gz FHIBQXSZQCRKJL-UHFFFAOYSA-N 0 0 301.371 3.576 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C)c2ccccc12 ZINC000100548404 563595187 /nfs/dbraw/zinc/59/51/87/563595187.db2.gz LDXSNVKQYCIAAK-LDADJPATSA-N 0 0 315.376 3.984 50 10 DHCARN CCOCCCNC(=O)c1cc(C)n(-c2cccc(C)c2)c1C ZINC000048309320 563695391 /nfs/dbraw/zinc/69/53/91/563695391.db2.gz NEJCOJCZTOEXIP-UHFFFAOYSA-N 0 0 314.429 3.559 50 10 DHCARN CN(C)c1ccc(CN(C)C(=O)c2cn(C)c3ccccc23)cc1 ZINC000028344639 563751639 /nfs/dbraw/zinc/75/16/39/563751639.db2.gz WEZBYWFTFQHQLE-UHFFFAOYSA-N 0 0 321.424 3.517 50 10 DHCARN CCN(CC)c1ccc(/C=C2/SC(=S)N(CC)C2=O)cc1 ZINC000015011455 563781082 /nfs/dbraw/zinc/78/10/82/563781082.db2.gz TWKOYFGTDBBTBN-SDNWHVSQSA-N 0 0 320.483 3.754 50 10 DHCARN COc1ccc(C2=C/C(=C\c3cccs3)C(=O)O2)cc1OC ZINC000210950542 563782596 /nfs/dbraw/zinc/78/25/96/563782596.db2.gz CFHPCKOYAMHOMN-XYOKQWHBSA-N 0 0 314.362 3.747 50 10 DHCARN COc1ccc2c(c1)CCCCN2Cc1nnc(C2CCC2)o1 ZINC000170591228 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/nfs/dbraw/zinc/41/55/37/568415537.db2.gz JMZAGAQQKDOJLQ-UHFFFAOYSA-N 0 0 324.428 3.736 50 10 DHCARN Cn1cccc1C=C1SC(Nc2ccccc2Cl)=NC1=O ZINC000002416760 1019721831 /nfs/dbraw/zinc/72/18/31/1019721831.db2.gz XUCLSTPHKRPBIL-UKTHLTGXSA-N 0 0 317.801 3.761 50 10 DHCARN Cc1ccsc1C=C1SC(NC2CCCCC2)=NC1=O ZINC000096669686 185385427 /nfs/dbraw/zinc/38/54/27/185385427.db2.gz KTAFFHLLOJAJFY-UKTHLTGXSA-N 0 0 306.456 3.949 50 10 DHCARN C[C@@H]([C@@H](O)c1ccccc1)N(C)/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000004468870 181111531 /nfs/dbraw/zinc/11/15/31/181111531.db2.gz ZLTQIYWKLSDOQZ-WVNGTRPVSA-N 0 0 314.345 3.647 50 10 DHCARN COc1ccc(N2C(=O)/C(=C\c3ccoc3)SC2=S)cc1 ZINC000004578427 181126874 /nfs/dbraw/zinc/12/68/74/181126874.db2.gz DGLMQNGGORPARV-MDWZMJQESA-N 0 0 317.391 3.694 50 10 DHCARN CCOC(=O)c1ccccc1NN=Nc1cccc([N+](=O)[O-])c1 ZINC000004951250 181178138 /nfs/dbraw/zinc/17/81/38/181178138.db2.gz IMGXGCVDXOFRBD-UHFFFAOYSA-N 0 0 314.301 3.882 50 10 DHCARN Nc1cccc2c1C(=O)c1cccc(Oc3ccccc3)c1C2=O ZINC000004981563 181183875 /nfs/dbraw/zinc/18/38/75/181183875.db2.gz LHLWVYVHHXAENW-UHFFFAOYSA-N 0 0 315.328 3.837 50 10 DHCARN CC/C=C/Cc1c(C)cc2c(c1O)C(=O)c1ccccc1C2=O ZINC000005231327 181218844 /nfs/dbraw/zinc/21/88/44/181218844.db2.gz RCSRRISCWWNLJP-SNAWJCMRSA-N 0 0 306.361 3.985 50 10 DHCARN CCN1C(=O)/C(=C\c2c(F)cccc2Cl)SC1=S ZINC000005524382 181252993 /nfs/dbraw/zinc/25/29/93/181252993.db2.gz MJWAXXMZDSKUKM-UXBLZVDNSA-N 0 0 301.795 3.700 50 10 DHCARN CN1CCN(C(=S)c2ccc(-c3ccccc3Cl)o2)CC1 ZINC000005529519 181253845 /nfs/dbraw/zinc/25/38/45/181253845.db2.gz WYJNLGQOIPOAFQ-UHFFFAOYSA-N 0 0 320.845 3.523 50 10 DHCARN CN(Cc1csc2ccccc12)C(=O)Cc1ccc(N)cc1 ZINC000237188497 202183177 /nfs/dbraw/zinc/18/31/77/202183177.db2.gz VMSNALJBSISJGY-UHFFFAOYSA-N 0 0 310.422 3.685 50 10 DHCARN Cc1ccc(CN(C(=O)Cc2ccc(N)cc2)C2CC2)cc1C ZINC000195543612 201403112 /nfs/dbraw/zinc/40/31/12/201403112.db2.gz VKCKENNALQBEFM-UHFFFAOYSA-N 0 0 308.425 3.619 50 10 DHCARN Cc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)o1 ZINC000013477021 181854940 /nfs/dbraw/zinc/85/49/40/181854940.db2.gz VQCXIIQLZOGQEQ-UKTHLTGXSA-N 0 0 301.392 3.994 50 10 DHCARN CN(C)c1ccc(CNC(=O)c2cc(F)c(F)cc2Cl)cc1 ZINC000018215167 182099345 /nfs/dbraw/zinc/09/93/45/182099345.db2.gz VXJTVVZBVKGPJR-UHFFFAOYSA-N 0 0 324.758 3.614 50 10 DHCARN CCCC[N@H+](C)Cc1c([O-])c(Cl)cc2c(C)cc(=O)oc21 ZINC000019791722 182149876 /nfs/dbraw/zinc/14/98/76/182149876.db2.gz JKNQLGYLESHUPX-UHFFFAOYSA-N 0 0 309.793 3.692 50 10 DHCARN CCOc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1 ZINC000021313813 182271405 /nfs/dbraw/zinc/27/14/05/182271405.db2.gz ANPFAWIKQAZBBY-PTNGSMBKSA-N 0 0 316.426 3.588 50 10 DHCARN CCCN(Cc1ccccc1O)C(=O)Nc1cccc(OC)c1 ZINC000058277616 184098124 /nfs/dbraw/zinc/09/81/24/184098124.db2.gz VMYCBJCIJUPNDM-UHFFFAOYSA-N 0 0 314.385 3.845 50 10 DHCARN COc1cccc(CNc2ccc(Cl)c([N+](=O)[O-])c2)c1O ZINC000002156178 563634237 /nfs/dbraw/zinc/63/42/37/563634237.db2.gz AFZZZNOWXDTHIA-UHFFFAOYSA-N 0 0 308.721 3.575 50 10 DHCARN Oc1ccccc1C1=NN[C@H](c2ccc(Br)cc2)C1 ZINC000000120725 563219999 /nfs/dbraw/zinc/21/99/99/563219999.db2.gz ARSOKDMOVPQBQS-ZDUSSCGKSA-N 0 0 317.186 3.593 50 10 DHCARN O=C1/C(=C/c2ccco2)SC(=S)N1CCc1ccccc1 ZINC000000975041 563272879 /nfs/dbraw/zinc/27/28/79/563272879.db2.gz DLRYUMXVTABEIG-KAMYIIQDSA-N 0 0 315.419 3.724 50 10 DHCARN O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2-c1cccnc1 ZINC000001579552 563285500 /nfs/dbraw/zinc/28/55/00/563285500.db2.gz CXCKDYOPDOUJTL-UHFFFAOYSA-N 0 0 324.339 3.597 50 10 biogenic DHCARN COc1ccc(-n2c(C)cc3c2CC(C)(C)CC3=O)cc1OC ZINC000002512813 563305474 /nfs/dbraw/zinc/30/54/74/563305474.db2.gz ZGNPBZFPYVFIAY-UHFFFAOYSA-N 0 0 313.397 3.958 50 10 DHCARN CC1=NN(Cc2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000012524381 563370921 /nfs/dbraw/zinc/37/09/21/563370921.db2.gz TUQIXKOXPUYACG-UYRXBGFRSA-N 0 0 319.408 3.554 50 10 DHCARN COc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1C ZINC000025889335 563424210 /nfs/dbraw/zinc/42/42/10/563424210.db2.gz DRXUEJWWTKNSEF-GDNBJRDFSA-N 0 0 316.426 3.506 50 10 DHCARN CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 ZINC000028462853 563432533 /nfs/dbraw/zinc/43/25/33/563432533.db2.gz QOGAXYMWZKIXRZ-GFCCVEGCSA-N 0 0 305.399 3.707 50 10 DHCARN CC(=O)c1ccc(NC=C2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000100547099 563450294 /nfs/dbraw/zinc/45/02/94/563450294.db2.gz HNUOEUITWDCQQZ-LDADJPATSA-N 0 0 319.364 3.608 50 10 DHCARN CCOC(=O)c1cccc(NCc2cccc(OCC)c2O)c1 ZINC000044836393 563462165 /nfs/dbraw/zinc/46/21/65/563462165.db2.gz LQJMBXWRUCQFGP-UHFFFAOYSA-N 0 0 315.369 3.580 50 10 DHCARN Cc1ccc(/C=C2/SC(N3CCC(C)CC3)=NC2=O)cc1 ZINC000000063948 563517601 /nfs/dbraw/zinc/51/76/01/563517601.db2.gz SJICARKOCANLBV-RVDMUPIBSA-N 0 0 300.427 3.697 50 10 DHCARN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccccc1C ZINC000100148528 563565808 /nfs/dbraw/zinc/56/58/08/563565808.db2.gz URKKLGJHTZHYJR-LFIBNONCSA-N 0 0 309.344 3.853 50 10 DHCARN Cc1noc2c1[C@H](c1ccc(O)c(O)c1)C1=C(CCCC1=O)N2 ZINC000102719789 563662057 /nfs/dbraw/zinc/66/20/57/563662057.db2.gz KNNXZODTZZRWQF-HNNXBMFYSA-N 0 0 312.325 3.608 50 10 DHCARN CN1C(=O)c2c3c(sc2N[C@@H]1c1ccccc1O)CCCC3 ZINC000000548014 563669371 /nfs/dbraw/zinc/66/93/71/563669371.db2.gz XTTLCCJIPCNMHW-HNNXBMFYSA-N 0 0 314.410 3.529 50 10 DHCARN CCOC(=O)c1sc2nc(CC(C)C)c3c(c2c1N)CCC3 ZINC000000554461 563670214 /nfs/dbraw/zinc/67/02/14/563670214.db2.gz HNTNAANASYHTEV-UHFFFAOYSA-N 0 0 318.442 3.742 50 10 DHCARN CN(Cc1ccccc1O)C(=O)c1cc2c(s1)CCCCC2 ZINC000053914802 563878407 /nfs/dbraw/zinc/87/84/07/563878407.db2.gz SOWDUWHZULJYQF-UHFFFAOYSA-N 0 0 315.438 3.995 50 10 DHCARN O=C1N=C(NC2CCCCC2)SC1=Cc1ccccc1F ZINC000078725523 563929896 /nfs/dbraw/zinc/92/98/96/563929896.db2.gz UWUXOKXBLUMFNM-GXDHUFHOSA-N 0 0 304.390 3.718 50 10 DHCARN O=C1c2nc(Nc3ccc(F)cc3)sc2C(=O)c2ccccc21 ZINC000072194231 191073884 /nfs/dbraw/zinc/07/38/84/191073884.db2.gz BEZQFBVXOONKTN-UHFFFAOYSA-N 0 0 324.336 3.801 50 10 DHCARN Cc1cc2n(n1)[C@H](c1ccc(O)c(O)c1)Nc1ccc(C)cc1-2 ZINC000000817725 180835404 /nfs/dbraw/zinc/83/54/04/180835404.db2.gz UMLQWORIGGAHPP-GOSISDBHSA-N 0 0 307.353 3.551 50 10 DHCARN O=C1/C(=C/c2ccncc2)SC(=S)N1c1ccc(F)cc1 ZINC000001160186 180847960 /nfs/dbraw/zinc/84/79/60/180847960.db2.gz IQBFBKDDMIQGPQ-LCYFTJDESA-N 0 0 316.382 3.627 50 10 DHCARN COCCCCNc1ccc2noc3c2c1C(=O)c1ccccc1-3 ZINC000002292064 180918234 /nfs/dbraw/zinc/91/82/34/180918234.db2.gz YUKBKZBDGPPRNR-UHFFFAOYSA-N 0 0 322.364 3.878 50 10 DHCARN Cc1ccsc1/C=C1\SC(N2CCC[C@H](C)C2)=NC1=O ZINC000003636036 181042803 /nfs/dbraw/zinc/04/28/03/181042803.db2.gz AYOMMTVPKBYFPR-AAIQCTMTSA-N 0 0 306.456 3.759 50 10 DHCARN Nc1c(Oc2ccccc2)ccc2c1C(=O)c1ccccc1C2=O ZINC000003878658 181051323 /nfs/dbraw/zinc/05/13/23/181051323.db2.gz LTBODPBDLZJCLH-UHFFFAOYSA-N 0 0 315.328 3.837 50 10 in-vivo DHCARN O=C(c1ccco1)N1N=C(c2ccc(O)cc2)C[C@@H]1c1ccco1 ZINC000004292028 181093571 /nfs/dbraw/zinc/09/35/71/181093571.db2.gz VJUDRBLMQHSEQX-OAHLLOKOSA-N 0 0 322.320 3.570 50 10 DHCARN COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@H]21 ZINC000004450130 181109978 /nfs/dbraw/zinc/10/99/78/181109978.db2.gz CDJYFDJQABAREX-JKDFXYPNSA-N 0 0 323.352 3.825 50 10 DHCARN C[C@H]([C@H](O)c1ccccc1)N(C)/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000004468867 181111476 /nfs/dbraw/zinc/11/14/76/181111476.db2.gz ZLTQIYWKLSDOQZ-YURLWJCLSA-N 0 0 314.345 3.647 50 10 DHCARN CC(C)CCN1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000004567324 181125585 /nfs/dbraw/zinc/12/55/85/181125585.db2.gz DOIXXAKDMUWWFL-RVDMUPIBSA-N 0 0 318.442 3.835 50 10 DHCARN CN1C(=O)/C(=C\c2ccccc2C(F)(F)F)SC1=S ZINC000005123872 181206603 /nfs/dbraw/zinc/20/66/03/181206603.db2.gz XZQNZQGGPHAMIN-RMKNXTFCSA-N 0 0 303.330 3.536 50 10 DHCARN O=C1N=C(Nc2ccccc2Cl)SC1=Cc1cccnc1 ZINC000005138056 181208948 /nfs/dbraw/zinc/20/89/48/181208948.db2.gz VNZYSPRQSHAOEC-MDWZMJQESA-N 0 0 315.785 3.817 50 10 DHCARN Cc1cc([O-])c(C[NH+]2CCCCC2)c2oc(=O)c3ccccc3c12 ZINC000005235515 181219556 /nfs/dbraw/zinc/21/95/56/181219556.db2.gz WYRNKFMSXXJIMP-UHFFFAOYSA-N 0 0 323.392 3.946 50 10 DHCARN CCN1C(=O)/C(=C\c2ccccc2C(F)(F)F)SC1=S ZINC000005201080 181216493 /nfs/dbraw/zinc/21/64/93/181216493.db2.gz RSVZWEALNJURII-JXMROGBWSA-N 0 0 317.357 3.927 50 10 DHCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2ccccc2OC3(C)C)c1 ZINC000006721839 181376480 /nfs/dbraw/zinc/37/64/80/181376480.db2.gz AMSWQZHQEOPUDQ-INIZCTEOSA-N 0 0 324.380 3.680 50 10 DHCARN Oc1ccc(Br)cc1[C@@H]1CC(c2ccccc2)=NN1 ZINC000020390571 182213290 /nfs/dbraw/zinc/21/32/90/182213290.db2.gz YRJFRUONZWYCFR-AWEZNQCLSA-N 0 0 317.186 3.593 50 10 DHCARN Cc1cc2oc(=O)cc(C)c2c([O-])c1C[N@H+](C)Cc1ccccc1 ZINC000020412210 182214884 /nfs/dbraw/zinc/21/48/84/182214884.db2.gz SLQVYIQAPFSGEO-UHFFFAOYSA-N 0 0 323.392 3.747 50 10 biogenic DHCARN COc1cccc(CN2CCC[C@H]2c2cc(C(C)C)on2)c1O ZINC000021720570 182286088 /nfs/dbraw/zinc/28/60/88/182286088.db2.gz RWYPVBPMQMENSN-HNNXBMFYSA-N 0 0 316.401 3.849 50 10 DHCARN Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)Cc2ccc(N)cc2)C1 ZINC000159881840 197371294 /nfs/dbraw/zinc/37/12/94/197371294.db2.gz WOBYVDBFWKDIRQ-RDJZCZTQSA-N 0 0 308.425 3.524 50 10 DHCARN CCC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccccc1C ZINC000023042545 182345456 /nfs/dbraw/zinc/34/54/56/182345456.db2.gz IUHPGQQATUNHTF-QGZVFWFLSA-N 0 0 308.381 3.788 50 10 DHCARN O=C(/C=C/c1cccc2cccnc12)N1CCc2ccccc21 ZINC000023053312 182346333 /nfs/dbraw/zinc/34/63/33/182346333.db2.gz WUDCTLYPHVQTKL-ZHACJKMWSA-N 0 0 300.361 3.837 50 10 DHCARN Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)Cc2ccc(N)cc2)C1 ZINC000159881717 197370691 /nfs/dbraw/zinc/37/06/91/197370691.db2.gz WOBYVDBFWKDIRQ-DOTOQJQBSA-N 0 0 308.425 3.524 50 10 DHCARN O=C1N=C(c2ccccc2)S/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000032221148 182638070 /nfs/dbraw/zinc/63/80/70/182638070.db2.gz NHGQGAQKVJDQQJ-GXDHUFHOSA-N 0 0 310.334 3.656 50 10 DHCARN CCc1nnc(COc2ccc(N3CCCCC3)c(Cl)c2)o1 ZINC000408521823 257254880 /nfs/dbraw/zinc/25/48/80/257254880.db2.gz LQXHSAHBQOLPBV-UHFFFAOYSA-N 0 0 321.808 3.855 50 10 DHCARN Cc1nnc(COc2ccc(N3CCCCC3)c(Cl)c2)o1 ZINC000408521842 257254954 /nfs/dbraw/zinc/25/49/54/257254954.db2.gz QWNWVODGQYXCHT-UHFFFAOYSA-N 0 0 307.781 3.601 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000000122574 563220513 /nfs/dbraw/zinc/22/05/13/563220513.db2.gz YJCRUYAVDCDVCD-QGOAFFKASA-N 0 0 305.381 3.559 50 10 DHCARN COc1ccc(CNc2nc3ccccc3n2C(C)C)c(O)c1 ZINC000000464135 563259163 /nfs/dbraw/zinc/25/91/63/563259163.db2.gz XOUHJHUJCXTFNO-UHFFFAOYSA-N 0 0 311.385 3.944 50 10 DHCARN CN(C)c1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1 ZINC000001209400 563279150 /nfs/dbraw/zinc/27/91/50/563279150.db2.gz FLWZWNRWEXTXJU-FOWTUZBSSA-N 0 0 324.405 3.994 50 10 DHCARN O=C1/C(=C/c2ccccc2)SC(=S)N1c1ccc(O)cc1 ZINC000001229688 563280246 /nfs/dbraw/zinc/28/02/46/563280246.db2.gz IKURMLCQDLQUJZ-UVTDQMKNSA-N 0 0 313.403 3.798 50 10 DHCARN COCCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S ZINC000002820216 563313493 /nfs/dbraw/zinc/31/34/93/563313493.db2.gz QQSGKJJIWSIHRL-UVTDQMKNSA-N 0 0 321.467 3.658 50 10 DHCARN CCc1cc(=O)oc2cc(C)c(C[N@@H+]3CCC[C@H](C)C3)c([O-])c12 ZINC000005112351 563329065 /nfs/dbraw/zinc/32/90/65/563329065.db2.gz FOOAKAQZEAOZQZ-LBPRGKRZSA-N 0 0 315.413 3.601 50 10 DHCARN Cc1cc2n(n1)[C@@H](c1ccc(N(C)C)cc1)Nc1ccccc1-2 ZINC000013132428 563378842 /nfs/dbraw/zinc/37/88/42/563378842.db2.gz HIBWKMQYVONBLF-IBGZPJMESA-N 0 0 304.397 3.897 50 10 DHCARN CCCSc1nnc2c(n1)OC(CC)=Nc1ccccc1-2 ZINC000015017101 563405196 /nfs/dbraw/zinc/40/51/96/563405196.db2.gz ZHVPGXPGVMGVSY-UHFFFAOYSA-N 0 0 300.387 3.873 50 10 DHCARN CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 ZINC000028462857 563432434 /nfs/dbraw/zinc/43/24/34/563432434.db2.gz QOGAXYMWZKIXRZ-LBPRGKRZSA-N 0 0 305.399 3.707 50 10 DHCARN COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccccn1)[C@H]1CC=C[C@@H]21 ZINC000004623309 563477406 /nfs/dbraw/zinc/47/74/06/563477406.db2.gz CDJYFDJQABAREX-PEBVRCNWSA-N 0 0 323.352 3.825 50 10 DHCARN COc1cccc(C(=O)NCc2ccc(N3CCCCC3)cc2)c1 ZINC000010113070 563676667 /nfs/dbraw/zinc/67/66/67/563676667.db2.gz KWAGHRAETIBIRP-UHFFFAOYSA-N 0 0 324.424 3.616 50 10 DHCARN Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1ccccc1 ZINC000000969042 563786014 /nfs/dbraw/zinc/78/60/14/563786014.db2.gz HGDVAXSIRLADHC-NTEUORMPSA-N 0 0 314.435 3.583 50 10 DHCARN CC1=NN(c2ccccc2)C(=S)C1=CNc1ccc(O)cc1 ZINC000013774154 563910013 /nfs/dbraw/zinc/91/00/13/563910013.db2.gz ZDIMGASNRDKYCW-LFIBNONCSA-N 0 0 309.394 3.912 50 10 DHCARN C[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)Cc2ccc(N)cc2)C1 ZINC000225472962 563928633 /nfs/dbraw/zinc/92/86/33/563928633.db2.gz UNLKZYLDNGCCAT-UGSOOPFHSA-N 0 0 312.388 3.560 50 10 DHCARN CCCN(Cc1ccccc1O)C(=O)c1ccc2[nH]c(C)nc2c1 ZINC000095996851 563934371 /nfs/dbraw/zinc/93/43/71/563934371.db2.gz SOVGPCKQKLPFDJ-UHFFFAOYSA-N 0 0 323.396 3.629 50 10 DHCARN CN(Cc1ccccc1)c1ccc(NN=c2n(C)cnn2C)cc1 ZINC000031334360 563944401 /nfs/dbraw/zinc/94/44/01/563944401.db2.gz MQTXAODTLDHXHR-MKSIGINJSA-N 0 0 322.416 3.511 50 10 DHCARN Nc1ccc(N=Nc2ccc3[nH]c4ncccc4c3c2)c(N)n1 ZINC000006995820 568414162 /nfs/dbraw/zinc/41/41/62/568414162.db2.gz ZOZLTAKFCOZVFQ-UHFFFAOYSA-N 0 0 303.329 3.691 50 10 DHCARN C(=C/c1ccc(N2CCOCC2)cc1)\c1nc2ccccc2o1 ZINC000023986970 1015608581 /nfs/dbraw/zinc/60/85/81/1015608581.db2.gz RHVBUZWUKLZQFM-JXMROGBWSA-N 0 0 306.365 3.835 50 10 DHCARN O=C1/C(=C/c2ccsc2)SC(=S)N1Cc1ccco1 ZINC000014189338 1022299241 /nfs/dbraw/zinc/29/92/41/1022299241.db2.gz YPFKVGUFVBNJEX-WDZFZDKYSA-N 0 0 307.421 3.743 50 10 DHCARN CCCc1ccc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1 ZINC000072194141 191073764 /nfs/dbraw/zinc/07/37/64/191073764.db2.gz QELDXVFKTAGVAT-UHFFFAOYSA-N 0 0 312.321 3.529 50 10 DHCARN Cc1cc2n(n1)[C@H](c1ccc(O)c(O)c1)Nc1c(C)cc(C)cc1-2 ZINC000000818042 180835125 /nfs/dbraw/zinc/83/51/25/180835125.db2.gz HXPOESYMNLFWGO-LJQANCHMSA-N 0 0 321.380 3.859 50 10 DHCARN Cc1cc2n(n1)[C@@H](c1cccc(O)c1O)Nc1c(C)cc(C)cc1-2 ZINC000000818083 180835408 /nfs/dbraw/zinc/83/54/08/180835408.db2.gz SYQNJAHDJFLKCN-IBGZPJMESA-N 0 0 321.380 3.859 50 10 DHCARN O=C1/C(=C\c2ccccc2F)SC(=S)N1Cc1ccco1 ZINC000001068595 180845159 /nfs/dbraw/zinc/84/51/59/180845159.db2.gz MHONNHMTGYCTLM-MDWZMJQESA-N 0 0 319.382 3.820 50 10 DHCARN Cc1ccccc1N1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000001159211 180848094 /nfs/dbraw/zinc/84/80/94/180848094.db2.gz PCGKOLJOFQTCJW-ZROIWOOFSA-N 0 0 312.419 3.796 50 10 DHCARN CCCC[N@H+](CC)Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3 ZINC000001780050 180895761 /nfs/dbraw/zinc/89/57/61/180895761.db2.gz VQYGYMGZYBFTEE-UHFFFAOYSA-N 0 0 315.413 3.609 50 10 biogenic DHCARN CCCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S ZINC000002155843 180912633 /nfs/dbraw/zinc/91/26/33/180912633.db2.gz XTXVNQPEWHXUAW-KAMYIIQDSA-N 0 0 320.483 3.754 50 10 DHCARN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@H]21 ZINC000004450157 181109876 /nfs/dbraw/zinc/10/98/76/181109876.db2.gz YHPMYMRNRYNJQI-AHIWAGSCSA-N 0 0 323.352 3.825 50 10 DHCARN CCCCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000004579126 181126879 /nfs/dbraw/zinc/12/68/79/181126879.db2.gz BFKHUMGORFAFBA-FMIVXFBMSA-N 0 0 322.411 3.596 50 10 DHCARN Cc1ccccc1N[C@H]1SC(=S)N(c2ccccc2)C1=O ZINC000004663532 181133586 /nfs/dbraw/zinc/13/35/86/181133586.db2.gz PSWDRJHRJKHYHR-AWEZNQCLSA-N 0 0 314.435 3.798 50 10 DHCARN Cc1ccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1C ZINC000004644497 181131657 /nfs/dbraw/zinc/13/16/57/181131657.db2.gz GDJFNQDXPKPDCN-PDGQHHTCSA-N 0 0 320.392 3.714 50 10 DHCARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1cccc(F)c1 ZINC000004688153 181137059 /nfs/dbraw/zinc/13/70/59/181137059.db2.gz PHHAJJVDDSTTNX-VGOFMYFVSA-N 0 0 316.357 3.557 50 10 DHCARN CC(=O)Oc1c2ccccc2cc2c1C(=O)c1ccccc1C2=O ZINC000004989641 181185956 /nfs/dbraw/zinc/18/59/56/181185956.db2.gz XLCWBCVBEPWDEK-UHFFFAOYSA-N 0 0 316.312 3.541 50 10 DHCARN Cc1ccc(C=C2SC(Nc3ccc(F)cc3)=NC2=O)o1 ZINC000005376681 181236426 /nfs/dbraw/zinc/23/64/26/181236426.db2.gz FPQGFNHRCGWTTB-MDWZMJQESA-N 0 0 302.330 3.810 50 10 DHCARN Cc1ccc(N2C(=O)/C(=C/c3ccccn3)SC2=S)cc1 ZINC000008656991 181571137 /nfs/dbraw/zinc/57/11/37/181571137.db2.gz PMAKCBWGHBBQRK-UVTDQMKNSA-N 0 0 312.419 3.796 50 10 DHCARN COc1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2C)cc1 ZINC000015724594 182013828 /nfs/dbraw/zinc/01/38/28/182013828.db2.gz FMONEXFWXGKOQU-BOPFTXTBSA-N 0 0 310.328 3.640 50 10 DHCARN COC(=O)CCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000017837467 182086114 /nfs/dbraw/zinc/08/61/14/182086114.db2.gz YHJCZDRJNFPONS-FMQUCBEESA-N 0 0 311.341 3.994 50 10 DHCARN Cc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+]1CCC(C)CC1 ZINC000019791727 182150181 /nfs/dbraw/zinc/15/01/81/182150181.db2.gz RFTWGDGBJJMPDA-UHFFFAOYSA-N 0 0 321.804 3.692 50 10 biogenic DHCARN CCCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+](CC)CC ZINC000020328250 182208299 /nfs/dbraw/zinc/20/82/99/182208299.db2.gz GKHAULKKQBSAIH-UHFFFAOYSA-N 0 0 323.820 3.946 50 10 DHCARN Cc1cc(C(=O)Nc2ncccc2O)c(C)n1-c1cccc(C)c1 ZINC000064458055 184297739 /nfs/dbraw/zinc/29/77/39/184297739.db2.gz LLNRYOJMTWHNEQ-UHFFFAOYSA-N 0 0 321.380 3.755 50 10 DHCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)C[C@@H]1C=CCC1 ZINC000039995684 134709501 /nfs/dbraw/zinc/70/95/01/134709501.db2.gz GQTXSVGUCZEVSW-QGZVFWFLSA-N 0 0 312.457 3.992 50 10 DHCARN O=C(Cc1cccs1)NCc1ccc(N2CCCCC2)cc1 ZINC000049740472 134758737 /nfs/dbraw/zinc/75/87/37/134758737.db2.gz FIBIIKCSOHRFHK-UHFFFAOYSA-N 0 0 314.454 3.597 50 10 DHCARN Cc1ccc(C(=O)c2coc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000000448025 563255434 /nfs/dbraw/zinc/25/54/34/563255434.db2.gz XRLSMCGSNOPITN-UHFFFAOYSA-N 0 0 316.312 3.594 50 10 DHCARN O=C1/C(=C/c2cccs2)SC(=S)N1Nc1ccccc1 ZINC000001187415 563278513 /nfs/dbraw/zinc/27/85/13/563278513.db2.gz KRPJKEMQZBSTEM-XFXZXTDPSA-N 0 0 318.448 3.976 50 10 DHCARN CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S ZINC000001189305 563279261 /nfs/dbraw/zinc/27/92/61/563279261.db2.gz AADLUCXUZROVSP-UITAMQMPSA-N 0 0 304.223 3.824 50 10 DHCARN O=C1N=C(Nc2cccc(O)c2)SC1=Cc1ccc(F)cc1 ZINC000002369927 563302995 /nfs/dbraw/zinc/30/29/95/563302995.db2.gz MZFBWBARGFEKJT-ZSOIEALJSA-N 0 0 314.341 3.614 50 10 DHCARN CC(=O)Nc1ccc(-n2c(C)cc3c2CC(C)(C)CC3=O)cc1 ZINC000002561840 563309034 /nfs/dbraw/zinc/30/90/34/563309034.db2.gz DENRBHTVXUVMMI-UHFFFAOYSA-N 0 0 310.397 3.899 50 10 DHCARN O=C(Cc1ccccc1)NCc1ccc(N2CCCCC2)cc1 ZINC000013669102 563384671 /nfs/dbraw/zinc/38/46/71/563384671.db2.gz AQBCXHJJFIZBND-UHFFFAOYSA-N 0 0 308.425 3.536 50 10 DHCARN CCCCN1c2ccccc2/C(=C2/c3ccccc3NC2=O)C1=O ZINC000032687720 563443083 /nfs/dbraw/zinc/44/30/83/563443083.db2.gz VIRCOZVGRFQQMS-ISLYRVAYSA-N 0 0 318.376 3.696 50 10 DHCARN CC(C)OC(=O)c1ccc2c3c1noc3-c1ccccc1C2=O ZINC000000052335 563513841 /nfs/dbraw/zinc/51/38/41/563513841.db2.gz FEZGWFXDEKVMGQ-UHFFFAOYSA-N 0 0 307.305 3.604 50 10 DHCARN Cc1ccc(-c2ccc(C=C3SC(=S)NC3=O)o2)cc1 ZINC000003065609 563621541 /nfs/dbraw/zinc/62/15/41/563621541.db2.gz RCBMCYDIJCNXTE-MDWZMJQESA-N 0 0 301.392 3.744 50 10 DHCARN Cc1cc(C(=O)Nc2cccnc2)c(C)n1-c1cccc(F)c1 ZINC000044838784 563685186 /nfs/dbraw/zinc/68/51/86/563685186.db2.gz IFIVEIKRYNCHRQ-UHFFFAOYSA-N 0 0 309.344 3.881 50 10 DHCARN COc1cccc([C@H]2Nc3c(C)cccc3-c3cc(C)nn32)c1O ZINC000000818130 563721144 /nfs/dbraw/zinc/72/11/44/563721144.db2.gz HUDGKGLZCWMWQE-IBGZPJMESA-N 0 0 321.380 3.854 50 10 DHCARN C[C@H](Sc1nccs1)C(=O)Nc1cccc2ncccc21 ZINC000052914421 563810602 /nfs/dbraw/zinc/81/06/02/563810602.db2.gz OEBMKGHXHDAPIX-JTQLQIEISA-N 0 0 315.423 3.811 50 10 DHCARN CCN(CC)c1ccc(/C=C2\C(=O)Nc3ccccc32)c(O)c1 ZINC000001515957 563844480 /nfs/dbraw/zinc/84/44/80/563844480.db2.gz GSAIKZYRGPWIEI-WJDWOHSUSA-N 0 0 308.381 3.731 50 10 DHCARN O=C(NCCCSc1nccs1)Nc1ccccc1F ZINC000075613004 563884984 /nfs/dbraw/zinc/88/49/84/563884984.db2.gz QOQMACJLGNBVNG-UHFFFAOYSA-N 0 0 311.407 3.586 50 10 DHCARN CN(C)c1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1 ZINC000009883115 563909115 /nfs/dbraw/zinc/90/91/15/563909115.db2.gz QFIHZTKYYGSFMC-UHFFFAOYSA-N 0 0 312.394 3.954 50 10 DHCARN CCc1nnc(CNc2cc3oc4ccccc4c3cc2OC)[nH]1 ZINC000096011656 563934832 /nfs/dbraw/zinc/93/48/32/563934832.db2.gz HABBKBFUBHZSFO-UHFFFAOYSA-N 0 0 322.368 3.887 50 10 DHCARN CCOc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1 ZINC000096288899 563936127 /nfs/dbraw/zinc/93/61/27/563936127.db2.gz ANPFAWIKQAZBBY-RVDMUPIBSA-N 0 0 316.426 3.588 50 10 DHCARN Cc1cccc(C(=O)NCc2ccc(N3CCCC3)cc2)c1C ZINC000028336639 563939395 /nfs/dbraw/zinc/93/93/95/563939395.db2.gz GFHCNOYHTYCYPH-UHFFFAOYSA-N 0 0 308.425 3.834 50 10 DHCARN C[NH+](C)CCSC(=S)[N-]Cc1ccc(Cl)c(Cl)c1 ZINC000033494369 1013734210 /nfs/dbraw/zinc/73/42/10/1013734210.db2.gz OWDCHFTUBACYKC-UHFFFAOYSA-N 0 0 323.314 3.663 50 10 DHCARN [O-]c1c(Cl)cc(Cl)cc1[C@@H]1[NH2+]CC[C@]2(O)CCCC[C@H]12 ZINC000825499484 1020655885 /nfs/dbraw/zinc/65/58/85/1020655885.db2.gz GJVDWCJDROYHOC-OSAQELSMSA-N 0 0 316.228 3.655 50 10 DHCARN CCc1ccc(NC=C2C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000044826948 1023517860 /nfs/dbraw/zinc/51/78/60/1023517860.db2.gz BTHVVPASWADLHM-QGOAFFKASA-N 0 0 305.381 3.968 50 10 DHCARN CC(C)CN1c2ccccc2/C(=C2/c3ccccc3NC2=O)C1=O ZINC000034169106 1030388168 /nfs/dbraw/zinc/38/81/68/1030388168.db2.gz LIHVGKYKPJOYQD-ISLYRVAYSA-N 0 0 318.376 3.552 50 10 DHCARN O=C(NCCCSc1nccs1)c1ccc2cc[nH]c2c1 ZINC000079310600 185164647 /nfs/dbraw/zinc/16/46/47/185164647.db2.gz WSRXOMPAZIGZEO-UHFFFAOYSA-N 0 0 317.439 3.537 50 10 DHCARN CCc1cc(N[C@@H](C)c2ccccc2O)n2nc(C)c(C)c2n1 ZINC000072429086 191163388 /nfs/dbraw/zinc/16/33/88/191163388.db2.gz IQKFFUDUTCOVKM-ZDUSSCGKSA-N 0 0 310.401 3.787 50 10 DHCARN Cc1ccc(C(=O)c2coc3c2C(=O)C(=O)c2ccccc2-3)cc1 ZINC000002075175 180909308 /nfs/dbraw/zinc/90/93/08/180909308.db2.gz OOYQRVPZOGWCNP-UHFFFAOYSA-N 0 0 316.312 3.865 50 10 DHCARN CCCCC1(C)OC(=O)C(=Cc2c[nH]c3ccccc23)C(=O)O1 ZINC000002453411 180924446 /nfs/dbraw/zinc/92/44/46/180924446.db2.gz HJWUIOACGTYYDR-UHFFFAOYSA-N 0 0 313.353 3.558 50 10 DHCARN CC1(C)OC(=O)C(=CN(c2ccccc2)c2ccccc2)C(=O)O1 ZINC000002561567 180935314 /nfs/dbraw/zinc/93/53/14/180935314.db2.gz XDSAUIOBKGRDOX-UHFFFAOYSA-N 0 0 323.348 3.545 50 10 DHCARN CN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S ZINC000002933175 180970849 /nfs/dbraw/zinc/97/08/49/180970849.db2.gz MPYAIWUBRAACFI-YVMONPNESA-N 0 0 304.223 3.824 50 10 DHCARN O=C1c2cccc(N3CCCC3)c2C(=O)c2cccc(Cl)c21 ZINC000004140697 181078527 /nfs/dbraw/zinc/07/85/27/181078527.db2.gz VJEOVDDCOZJDPL-UHFFFAOYSA-N 0 0 311.768 3.716 50 10 DHCARN CSc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1 ZINC000004151846 181078991 /nfs/dbraw/zinc/07/89/91/181078991.db2.gz PVBVTSBZGUUZKE-UHFFFAOYSA-N 0 0 318.394 3.552 50 10 DHCARN Cc1ccccc1N[C@@H]1SC(=S)N(c2ccccc2)C1=O ZINC000004663533 181133699 /nfs/dbraw/zinc/13/36/99/181133699.db2.gz PSWDRJHRJKHYHR-CQSZACIVSA-N 0 0 314.435 3.798 50 10 DHCARN CCCCN1C(=O)/C(=C\c2cccc(OC)c2)SC1=S ZINC000004815955 181156088 /nfs/dbraw/zinc/15/60/88/181156088.db2.gz AVKJLYHKAYUVBF-JLHYYAGUSA-N 0 0 307.440 3.697 50 10 DHCARN CCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1O ZINC000004858414 181164669 /nfs/dbraw/zinc/16/46/69/181164669.db2.gz BJJDFFCVDXCRRC-CYBMUJFWSA-N 0 0 300.383 3.541 50 10 DHCARN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] ZINC000005339978 181231477 /nfs/dbraw/zinc/23/14/77/181231477.db2.gz YGPLBYMHBLFPEX-WJDWOHSUSA-N 0 0 321.336 3.709 50 10 DHCARN O=[N+]([O-])c1ccccc1NNC(=S)Nc1ccc(Cl)cc1 ZINC000005602689 181262369 /nfs/dbraw/zinc/26/23/69/181262369.db2.gz NLFDUTHFIPBYMU-UHFFFAOYSA-N 0 0 322.777 3.562 50 10 DHCARN O=C(CSc1nc2ccccc2s1)c1ccc(O)c(O)c1 ZINC000005629194 181266207 /nfs/dbraw/zinc/26/62/07/181266207.db2.gz DBTRBCTYKUZFNI-UHFFFAOYSA-N 0 0 317.391 3.683 50 10 DHCARN Cc1ccc(O)c(C2=NN3[C@@H](C2)c2ccccc2OC3(C)C)c1 ZINC000006721851 181376412 /nfs/dbraw/zinc/37/64/12/181376412.db2.gz GFVUKPRQVSNIHU-INIZCTEOSA-N 0 0 308.381 3.980 50 10 DHCARN COc1ccc(/C=C2\C(C)=NN(c3ccccc3)C2=O)c(OC)c1 ZINC000017175697 182078873 /nfs/dbraw/zinc/07/88/73/182078873.db2.gz NZHCFKTUYOZTCO-GZTJUZNOSA-N 0 0 322.364 3.510 50 10 DHCARN Nc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2)cc1 ZINC000019736461 182140690 /nfs/dbraw/zinc/14/06/90/182140690.db2.gz YPGRYMYPDGBMGO-UHFFFAOYSA-N 0 0 318.376 3.953 50 10 DHCARN CC[NH+](CC)Cc1c([O-])c(Cl)cc2c(C)c(C)c(=O)oc21 ZINC000020332239 182208513 /nfs/dbraw/zinc/20/85/13/182208513.db2.gz PUNBKTWSQLGVEG-UHFFFAOYSA-N 0 0 309.793 3.611 50 10 DHCARN O=C1N=C(Nc2nccs2)SC1=Cc1ccc(Cl)cc1 ZINC000013149300 431549669 /nfs/dbraw/zinc/54/96/69/431549669.db2.gz ABZKRIMFSCMKFI-YFHOEESVSA-N 0 0 321.814 3.879 50 10 DHCARN COc1ccccc1NC[C@@H](O)Cn1c(C)c(C)c2ccccc21 ZINC000000086831 563215205 /nfs/dbraw/zinc/21/52/05/563215205.db2.gz GXPIDCYQIWSJAK-MRXNPFEDSA-N 0 0 324.424 3.740 50 10 DHCARN Cc1cc(=O)oc2c1ccc([O-])c2C[N@@H+](C)C1CCCCC1 ZINC000000140911 563223345 /nfs/dbraw/zinc/22/33/45/563223345.db2.gz LURSZBFAZYEPMS-UHFFFAOYSA-N 0 0 301.386 3.572 50 10 biogenic DHCARN Cc1[nH]nc(-c2ccc(O)c(O)c2O)c1-c1ccc(Cl)cc1 ZINC000009411499 563353696 /nfs/dbraw/zinc/35/36/96/563353696.db2.gz GXRUGOOHYOMAMW-UHFFFAOYSA-N 0 0 316.744 3.822 50 10 DHCARN O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(Cl)cc1 ZINC000012428935 563368847 /nfs/dbraw/zinc/36/88/47/563368847.db2.gz JREKHXBULNREND-RAXLEYEMSA-N 0 0 306.818 3.796 50 10 DHCARN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@@H]21 ZINC000013471386 563381889 /nfs/dbraw/zinc/38/18/89/563381889.db2.gz SXQGNZRWBGBQJY-JKIFEVAISA-N 0 0 323.352 3.825 50 10 DHCARN CCc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1 ZINC000013547663 563383236 /nfs/dbraw/zinc/38/32/36/563383236.db2.gz OORVNPYPFYHUFR-QINSGFPZSA-N 0 0 300.427 3.705 50 10 DHCARN CCOc1ccccc1/C=C1\SC(N2CCCCC2)=NC1=O ZINC000013547665 563383255 /nfs/dbraw/zinc/38/32/55/563383255.db2.gz PWPJQEHVHBSASE-QINSGFPZSA-N 0 0 316.426 3.542 50 10 DHCARN Cc1ccc(C)n1-c1ccsc1-c1cc2[nH]c(C)cc(=O)n2n1 ZINC000100924978 563554299 /nfs/dbraw/zinc/55/42/99/563554299.db2.gz KDJOLMKDVMYETN-UHFFFAOYSA-N 0 0 324.409 3.879 50 10 DHCARN CCn1cnc2cc(NCc3ccc(OC)c(OC)c3)ccc21 ZINC000000423357 563612120 /nfs/dbraw/zinc/61/21/20/563612120.db2.gz PYPDPHLWBSFGBH-UHFFFAOYSA-N 0 0 311.385 3.686 50 10 DHCARN CCOC(=O)c1c(NCc2ccccc2O)sc2c1CCC2 ZINC000000521731 563664061 /nfs/dbraw/zinc/66/40/61/563664061.db2.gz PQCGZECFSSKGOM-UHFFFAOYSA-N 0 0 317.410 3.731 50 10 DHCARN O[C@H](COc1ccc2ccccc2c1)CSc1nccs1 ZINC000052914240 563810751 /nfs/dbraw/zinc/81/07/51/563810751.db2.gz CILHAKGTLLYSHX-CQSZACIVSA-N 0 0 317.435 3.828 50 10 DHCARN O=c1cc(-c2ccccc2)c2ccc([O-])c(C[NH+]3CCCC3)c2o1 ZINC000000116758 563886760 /nfs/dbraw/zinc/88/67/60/563886760.db2.gz UEBMBZHTYVOZTB-UHFFFAOYSA-N 0 0 321.376 3.761 50 10 biogenic DHCARN CCC(=O)N1N=C(c2cccc(C)c2)C[C@H]1c1ccccc1O ZINC000095115929 563930901 /nfs/dbraw/zinc/93/09/01/563930901.db2.gz SEHNDQRZQWGTFS-KRWDZBQOSA-N 0 0 308.381 3.788 50 10 DHCARN O=C(CSc1nccs1)c1ccc(OC(F)F)cc1 ZINC000071822608 568419935 /nfs/dbraw/zinc/41/99/35/568419935.db2.gz TZLSHHHQDHCNEG-UHFFFAOYSA-N 0 0 301.339 3.720 50 10 DHCARN CCCCCc1nc(Cc2ccc(N)cc2)n(-c2ccncc2)n1 ZINC000822858945 1020368298 /nfs/dbraw/zinc/36/82/98/1020368298.db2.gz FOWZFBGMOGTAGV-UHFFFAOYSA-N 0 0 321.428 3.568 50 10 DHCARN CN1c2ccccc2/C(=C\c2cnc(-c3cccnc3)s2)C1=O ZINC000075106269 1028496508 /nfs/dbraw/zinc/49/65/08/1028496508.db2.gz OZCCDGDUQFRRSF-OQLLNIDSSA-N 0 0 319.389 3.722 50 10 DHCARN Cc1cc(/C=C2/SC(=S)N(C3CC3)C2=O)c(C)n1C1CC1 ZINC000084079434 1035299621 /nfs/dbraw/zinc/29/96/21/1035299621.db2.gz PCVGGKUMBJGRIU-RIYZIHGNSA-N 0 0 318.467 3.803 50 10 DHCARN CCN1c2ccccc2/C(=C2/C(=O)Nc3ccc(Cl)cc32)C1=O ZINC000032699242 1037675010 /nfs/dbraw/zinc/67/50/10/1037675010.db2.gz VHPJFZGVMAEZKP-NXVVXOECSA-N 0 0 324.767 3.569 50 10 DHCARN CN(C)c1ccc(/C=C\C(=O)N2CCC[C@H]2c2ccncc2)cc1 ZINC000096996642 185395616 /nfs/dbraw/zinc/39/56/16/185395616.db2.gz LGELLDVVGYIBGR-KWEPMOPPSA-N 0 0 321.424 3.525 50 10 DHCARN C[C@H](Nc1nccc(CCC(F)(F)F)n1)c1ccccc1O ZINC000071751779 191023300 /nfs/dbraw/zinc/02/33/00/191023300.db2.gz QMLSHLGAVABYCT-JTQLQIEISA-N 0 0 311.307 3.850 50 10 DHCARN COc1cccc([C@H]2Nc3ccccc3-c3cc(C)nn32)c1O ZINC000000817688 180835503 /nfs/dbraw/zinc/83/55/03/180835503.db2.gz HTEGCUNVKKQSJV-SFHVURJKSA-N 0 0 307.353 3.545 50 10 DHCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccc(Cl)cc1 ZINC000003337587 181007973 /nfs/dbraw/zinc/00/79/73/181007973.db2.gz VWJZGZIZUNRLCR-UKTHLTGXSA-N 0 0 306.818 3.843 50 10 DHCARN Cc1ccsc1/C=C1/SC(N2CCC[C@H](C)C2)=NC1=O ZINC000003636033 181042980 /nfs/dbraw/zinc/04/29/80/181042980.db2.gz AYOMMTVPKBYFPR-XNFYSYIQSA-N 0 0 306.456 3.759 50 10 DHCARN CN1N=C(c2ccccc2)C(=O)C(=NNc2ccccc2)C1=O ZINC000003957553 181059394 /nfs/dbraw/zinc/05/93/94/181059394.db2.gz LUKIIVPGHBZXLC-VHEBQXMUSA-N 0 0 306.325 3.568 50 10 DHCARN C[N@H+](Cc1cc([N+](=O)[O-])c2cccnc2c1[O-])C1CCCCC1 ZINC000004706758 181140432 /nfs/dbraw/zinc/14/04/32/181140432.db2.gz CRMZIAJNEPXBMS-UHFFFAOYSA-N 0 0 315.373 3.613 50 10 DHCARN CN(Cc1ccccc1)c1ccc(NN=c2n(C)cnn2C)cc1 ZINC000005140792 181208477 /nfs/dbraw/zinc/20/84/77/181208477.db2.gz MQTXAODTLDHXHR-PNBGARPFSA-N 0 0 322.416 3.511 50 10 DHCARN O=C(c1ccco1)N1N=C(c2ccco2)C[C@@H]1c1ccccc1O ZINC000007616078 181480380 /nfs/dbraw/zinc/48/03/80/181480380.db2.gz SIALIHZXQKGULO-CQSZACIVSA-N 0 0 322.320 3.570 50 10 DHCARN Cc1ccc(/C=C2\SC(=S)N(c3cccc(O)c3)C2=O)o1 ZINC000016677690 182057431 /nfs/dbraw/zinc/05/74/31/182057431.db2.gz ARBXGXWAKSZYOA-JYRVWZFOSA-N 0 0 317.391 3.699 50 10 DHCARN CCc1c(C)c2cc(Cl)c([O-])c(C[NH+]3CCCC3)c2oc1=O ZINC000020267647 182202068 /nfs/dbraw/zinc/20/20/68/182202068.db2.gz RVFIDHUVNOVZPP-UHFFFAOYSA-N 0 0 321.804 3.619 50 10 DHCARN CCCN(Cc1ccccc1O)C(=O)Nc1ccc(OC)cc1 ZINC000058268171 184098006 /nfs/dbraw/zinc/09/80/06/184098006.db2.gz KWVHKDXNANTTSH-UHFFFAOYSA-N 0 0 314.385 3.845 50 10 DHCARN Cn1c2ccccc2nc1/N=N/c1ccc(N2CCOCC2)cc1 ZINC000003876554 134456206 /nfs/dbraw/zinc/45/62/06/134456206.db2.gz BVZGJVOERIEDEQ-QZQOTICOSA-N 0 0 321.384 3.825 50 10 DHCARN Nc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000016158606 134527300 /nfs/dbraw/zinc/52/73/00/134527300.db2.gz RWRGFFIAPATXCQ-UHFFFAOYSA-N 0 0 321.346 3.614 50 10 DHCARN Cc1ccc(O)c(N=Nc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c1 ZINC000254813812 262517447 /nfs/dbraw/zinc/51/74/47/262517447.db2.gz IJAZUBXXBFEHGB-UHFFFAOYSA-N 0 0 302.246 3.932 50 10 DHCARN COc1ccc(NCc2cc(Br)ccc2O)cc1 ZINC000002544779 563308326 /nfs/dbraw/zinc/30/83/26/563308326.db2.gz YGTRENLQWRENHX-UHFFFAOYSA-N 0 0 308.175 3.775 50 10 DHCARN COc1ccc(N2CO[C@H](C)c3nc4ccccc4n3C2)cc1 ZINC000000104434 563217606 /nfs/dbraw/zinc/21/76/06/563217606.db2.gz LAHMSTXFRLZJJE-CYBMUJFWSA-N 0 0 309.369 3.558 50 10 DHCARN Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1C(C)C ZINC000000199195 563229723 /nfs/dbraw/zinc/22/97/23/563229723.db2.gz DQGLNLRLLSVKMR-GZTJUZNOSA-N 0 0 323.396 3.783 50 10 DHCARN CCOC(=O)c1[nH]c2ccccc2c1/N=N/N1CCCCC1 ZINC000000500189 563263557 /nfs/dbraw/zinc/26/35/57/563263557.db2.gz TTWKCVCGGYFKMC-VHEBQXMUSA-N 0 0 300.362 3.829 50 10 DHCARN CCN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S ZINC000001181985 563278550 /nfs/dbraw/zinc/27/85/50/563278550.db2.gz MJWAXXMZDSKUKM-POHAHGRESA-N 0 0 301.795 3.700 50 10 DHCARN CCOC(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1 ZINC000002884184 563317067 /nfs/dbraw/zinc/31/70/67/563317067.db2.gz NINUDNFTMULJEE-UHFFFAOYSA-N 0 0 305.761 3.834 50 10 DHCARN CCOC(=O)c1c(C)n[nH]c1N=Nc1cc(C)cc(C)c1O ZINC000006564680 563333378 /nfs/dbraw/zinc/33/33/78/563333378.db2.gz FBGATGHGYCYTQF-HTXNQAPBSA-N 0 0 302.334 3.633 50 10 DHCARN C[C@H]1CCC[N@H+](Cc2c([O-])ccc3c4ccccc4c(=O)oc32)C1 ZINC000013510944 563382498 /nfs/dbraw/zinc/38/24/98/563382498.db2.gz KGRWBLYBFJAAAY-ZDUSSCGKSA-N 0 0 323.392 3.884 50 10 DHCARN Cc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1 ZINC000013547386 563383433 /nfs/dbraw/zinc/38/34/33/563383433.db2.gz HAMFMXZNSQFJLM-QINSGFPZSA-N 0 0 300.427 3.841 50 10 DHCARN Cn1cccc1/C=C1\SC(=S)N(c2cccc(F)c2)C1=O ZINC000013769777 563388673 /nfs/dbraw/zinc/38/86/73/563388673.db2.gz RIHMVSOYZCYQER-LCYFTJDESA-N 0 0 318.398 3.570 50 10 DHCARN O=[N+]([O-])c1ccc(N2CC=C(c3c[nH]c4ccccc34)CC2)nc1 ZINC000032871912 563406319 /nfs/dbraw/zinc/40/63/19/563406319.db2.gz YMJQTMDKLGXXQR-UHFFFAOYSA-N 0 0 320.352 3.765 50 10 DHCARN CC(C)C(=O)N[C@H](c1ccccc1)c1ccc2cccnc2c1O ZINC000000223200 563413387 /nfs/dbraw/zinc/41/33/87/563413387.db2.gz KIFNEQMOESZSQX-QGZVFWFLSA-N 0 0 320.392 3.802 50 10 DHCARN CC(C)c1ccc2c(c1)[C@@]1(NN=C(c3ccccc3)S1)C(=O)N2 ZINC000000802421 563415610 /nfs/dbraw/zinc/41/56/10/563415610.db2.gz HAUQIWOBYGUGLK-SFHVURJKSA-N 0 0 323.421 3.613 50 10 DHCARN COc1ccc(/C=C2/C=C(c3ccc(OC)cc3)OC2=O)cc1 ZINC000013615345 563466700 /nfs/dbraw/zinc/46/67/00/563466700.db2.gz SURBMPGILSMHKG-PTNGSMBKSA-N 0 0 308.333 3.685 50 10 DHCARN Cc1ccc(-c2nc(COc3cccnc3N)c(C)o2)s1 ZINC000067756430 563490318 /nfs/dbraw/zinc/49/03/18/563490318.db2.gz IHOGSYCJKZOTPO-UHFFFAOYSA-N 0 0 301.371 3.576 50 10 DHCARN CCOC1=CC(C=O)=CC(=NNc2cccc([N+](=O)[O-])c2)C1=O ZINC000096430096 563536486 /nfs/dbraw/zinc/53/64/86/563536486.db2.gz PPBOPPADCCPTEW-MSUUIHNZSA-N 0 0 315.285 3.927 50 10 DHCARN COc1ccc(C2=C/C(=C/c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1 ZINC000000199938 563577543 /nfs/dbraw/zinc/57/75/43/563577543.db2.gz QODKAVSWESEXQB-ZROIWOOFSA-N 0 0 323.304 3.585 50 10 DHCARN CCC(=O)C[C@@H](c1ccccc1)C1C(=O)c2ccccc2C1=O ZINC000100739159 563599421 /nfs/dbraw/zinc/59/94/21/563599421.db2.gz USIUKWAPLPEETC-KRWDZBQOSA-N 0 0 306.361 3.835 50 10 DHCARN Cc1cc(C)n2nc(N)c(N=Nc3ccc(Cl)cc3)c2n1 ZINC000252588861 563610691 /nfs/dbraw/zinc/61/06/91/563610691.db2.gz AFJLACUIYWFSSW-UHFFFAOYSA-N 0 0 300.753 3.997 50 10 DHCARN CCCCNC(=O)CSc1ncc(-c2ccccc2)n1CC ZINC000007125810 563903399 /nfs/dbraw/zinc/90/33/99/563903399.db2.gz IGJXTXBFEUBRIP-UHFFFAOYSA-N 0 0 317.458 3.578 50 10 DHCARN COc1ccc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cn1 ZINC000010090002 563909262 /nfs/dbraw/zinc/90/92/62/563909262.db2.gz UKOJUJCUPMTUMH-UHFFFAOYSA-N 0 0 321.380 3.750 50 10 DHCARN O=C1c2ccccc2C(=O)C12Cc1ccccc1N1CCCC[C@H]12 ZINC000002204210 563917371 /nfs/dbraw/zinc/91/73/71/563917371.db2.gz FFHVQJJCJBEJJW-SFHVURJKSA-N 0 0 317.388 3.667 50 10 DHCARN CCCn1cnc2cc(NCc3cccc(OC)c3O)ccc21 ZINC000002242405 563920767 /nfs/dbraw/zinc/92/07/67/563920767.db2.gz LTVSJAQANUCADC-UHFFFAOYSA-N 0 0 311.385 3.773 50 10 DHCARN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1O ZINC000027531524 563925037 /nfs/dbraw/zinc/92/50/37/563925037.db2.gz DCKIRNZLXPEESL-LFIBNONCSA-N 0 0 322.364 3.597 50 10 DHCARN FC(F)(F)Oc1ccc2c(c1)CCCN2Cc1cccnc1 ZINC000095949223 563932261 /nfs/dbraw/zinc/93/22/61/563932261.db2.gz HQLWLLKRWMAEGX-UHFFFAOYSA-N 0 0 308.303 3.933 50 10 DHCARN CN(Cc1ccccc1O)C(=O)Nc1cccc(Cl)c1F ZINC000047362453 568415119 /nfs/dbraw/zinc/41/51/19/568415119.db2.gz RZCCPLBILWHCMJ-UHFFFAOYSA-N 0 0 308.740 3.849 50 10 DHCARN O=C1/C(=C\c2ccccc2O)SC(=S)N1c1ccccc1 ZINC000013476490 1013379673 /nfs/dbraw/zinc/37/96/73/1013379673.db2.gz SSWOEIJGIJYHNZ-GXDHUFHOSA-N 0 0 313.403 3.798 50 10 DHCARN Cc1cc(/C=C2\SC(=S)N(C3CC3)C2=O)c(C)n1C1CC1 ZINC000054499077 1030562943 /nfs/dbraw/zinc/56/29/43/1030562943.db2.gz PCVGGKUMBJGRIU-ZSOIEALJSA-N 0 0 318.467 3.803 50 10 DHCARN CN(Cc1ccccc1O)C(=O)c1cc2ccccc2cc1O ZINC000042117888 1036569519 /nfs/dbraw/zinc/56/95/19/1036569519.db2.gz TZHKGMFQNXMKPY-UHFFFAOYSA-N 0 0 307.349 3.523 50 10 DHCARN C[C@@H](Nc1nccc(CCC(F)(F)F)n1)c1ccccc1O ZINC000071751780 191023754 /nfs/dbraw/zinc/02/37/54/191023754.db2.gz QMLSHLGAVABYCT-SNVBAGLBSA-N 0 0 311.307 3.850 50 10 DHCARN COc1cccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c1OC ZINC000000432685 180789052 /nfs/dbraw/zinc/78/90/52/180789052.db2.gz VMYBDNABGKEEEB-WJDWOHSUSA-N 0 0 322.360 3.994 50 10 DHCARN CC[C@H](C)N1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S ZINC000001164429 180848482 /nfs/dbraw/zinc/84/84/82/180848482.db2.gz PNPLYOSYBYHQLG-HKLRHMNMSA-N 0 0 320.483 3.752 50 10 DHCARN CCCCN1C(=O)/C(=C/c2ccccc2OC)SC1=S ZINC000001578240 180875235 /nfs/dbraw/zinc/87/52/35/180875235.db2.gz JPQVBUKNGCNZHR-RAXLEYEMSA-N 0 0 307.440 3.697 50 10 DHCARN CCC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccccc1O ZINC000004292041 181093668 /nfs/dbraw/zinc/09/36/68/181093668.db2.gz DCSUQDLPTVIXGC-KRWDZBQOSA-N 0 0 308.381 3.788 50 10 DHCARN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@H]21 ZINC000004450138 181109817 /nfs/dbraw/zinc/10/98/17/181109817.db2.gz RCGSYABGPBFABC-JJRVBVJISA-N 0 0 323.352 3.825 50 10 DHCARN COc1ccc(OC)c(/C=C2\C=C(c3ccc(C)cc3)OC2=O)c1 ZINC000004593018 181128220 /nfs/dbraw/zinc/12/82/20/181128220.db2.gz IFRUTIWJBPIFHF-MHWRWJLKSA-N 0 0 322.360 3.994 50 10 DHCARN O=C1[C@H](Nc2ccc(F)cc2)SC(=S)N1c1ccccc1 ZINC000004600504 181129068 /nfs/dbraw/zinc/12/90/68/181129068.db2.gz QSRSTDLALZLGTF-CYBMUJFWSA-N 0 0 318.398 3.629 50 10 DHCARN CCN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2C)C1=O ZINC000004704739 181140660 /nfs/dbraw/zinc/14/06/60/181140660.db2.gz SFCJROSYVDTCPG-PTNGSMBKSA-N 0 0 316.426 3.651 50 10 DHCARN CCOC(=O)c1c[nH]nc1N=Nc1c(O)ccc2ccccc21 ZINC000004817976 181155859 /nfs/dbraw/zinc/15/58/59/181155859.db2.gz PNGGFDOCUMXFJS-CZIZESTLSA-N 0 0 310.313 3.861 50 10 DHCARN COc1cccc(/C=C2\C(C)=NN(c3ccccc3)C2=O)c1OC ZINC000005766000 181282294 /nfs/dbraw/zinc/28/22/94/181282294.db2.gz IAXVYPJKYGNFGR-FOWTUZBSSA-N 0 0 322.364 3.510 50 10 DHCARN CCCCN1C(=O)/C(=C\c2ccccc2OC)SC1=S ZINC000005847285 181289295 /nfs/dbraw/zinc/28/92/95/181289295.db2.gz JPQVBUKNGCNZHR-JLHYYAGUSA-N 0 0 307.440 3.697 50 10 DHCARN CCOc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)cc1 ZINC000006538210 181351786 /nfs/dbraw/zinc/35/17/86/181351786.db2.gz PCJASZLLJMGWQT-LCYFTJDESA-N 0 0 307.440 3.695 50 10 DHCARN CC(=O)Oc1c2ccccc2cc2c1C(=O)[C@@H]1CC=CC[C@H]1C2=O ZINC000095918529 193449288 /nfs/dbraw/zinc/44/92/88/193449288.db2.gz MOFRCUCDVHHAIN-HUUCEWRRSA-N 0 0 320.344 3.727 50 10 DHCARN CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000018156530 182095384 /nfs/dbraw/zinc/09/53/84/182095384.db2.gz FOQABOMYTOFLPZ-ISLYRVAYSA-N 0 0 314.345 3.829 50 10 in-vitro DHCARN COc1cccc(CNc2cccc(Br)c2)c1O ZINC000019941754 182167825 /nfs/dbraw/zinc/16/78/25/182167825.db2.gz ZVQBKDAKMBXNLD-UHFFFAOYSA-N 0 0 308.175 3.775 50 10 DHCARN CN(C)c1cccc(NC(=O)c2ccccc2Br)c1 ZINC000020215760 182198230 /nfs/dbraw/zinc/19/82/30/182198230.db2.gz PZQGBYMRWNFMQJ-UHFFFAOYSA-N 0 0 319.202 3.767 50 10 DHCARN CCCCc1cc(=O)oc2cc(C)c(C[NH+]3CCCC3)c([O-])c12 ZINC000020327968 182208487 /nfs/dbraw/zinc/20/84/87/182208487.db2.gz JVUSJLAVYNYOBV-UHFFFAOYSA-N 0 0 315.413 3.745 50 10 aggregator DHCARN CCC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1C ZINC000023042546 182345451 /nfs/dbraw/zinc/34/54/51/182345451.db2.gz IUHPGQQATUNHTF-KRWDZBQOSA-N 0 0 308.381 3.788 50 10 DHCARN O[C@@H](COc1ccc2ccccc2c1)CSc1nccs1 ZINC000052914239 183880379 /nfs/dbraw/zinc/88/03/79/183880379.db2.gz CILHAKGTLLYSHX-AWEZNQCLSA-N 0 0 317.435 3.828 50 10 DHCARN COc1ccc(OC)c(C2=C/C(=C/c3cccs3)C(=O)O2)c1 ZINC000005526724 257218812 /nfs/dbraw/zinc/21/88/12/257218812.db2.gz VZMWKPLBJMVUOR-FLIBITNWSA-N 0 0 314.362 3.747 50 10 DHCARN COc1cc(/C=C2\C=C(c3ccc(C)c(C)c3)OC2=O)ccc1O ZINC000016266233 333198083 /nfs/dbraw/zinc/19/80/83/333198083.db2.gz HIBQVUDOMZGLGF-CXUHLZMHSA-N 0 0 322.360 3.999 50 10 DHCARN Cc1ccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)cc1 ZINC000000063950 563212509 /nfs/dbraw/zinc/21/25/09/563212509.db2.gz SJICARKOCANLBV-PTNGSMBKSA-N 0 0 300.427 3.697 50 10 DHCARN S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCOCC1 ZINC000000146924 563224574 /nfs/dbraw/zinc/22/45/74/563224574.db2.gz FXOLHGDGFCUGFO-UHFFFAOYSA-N 0 0 307.802 3.608 50 10 DHCARN Cc1ccc(/C=C2/SC(N3CCC[C@@H](C)C3)=NC2=O)cc1 ZINC000000457339 563257812 /nfs/dbraw/zinc/25/78/12/563257812.db2.gz ICZMQNSVTWJOFX-QQFZQELXSA-N 0 0 300.427 3.697 50 10 DHCARN COc1ccccc1N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000001136316 563277895 /nfs/dbraw/zinc/27/78/95/563277895.db2.gz HUZGINKNISFYFR-LCYFTJDESA-N 0 0 317.391 3.694 50 10 DHCARN Cc1cccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)n1 ZINC000001162863 563278677 /nfs/dbraw/zinc/27/86/77/563278677.db2.gz DAAOCHIJYPVGFF-GXDHUFHOSA-N 0 0 318.467 3.924 50 10 DHCARN O=C1N=C(NC2CCCCC2)SC1=Cc1c(F)cccc1F ZINC000008322949 563346170 /nfs/dbraw/zinc/34/61/70/563346170.db2.gz WTGLLULYJRJCTB-ZROIWOOFSA-N 0 0 322.380 3.857 50 10 DHCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000013468700 563382043 /nfs/dbraw/zinc/38/20/43/563382043.db2.gz UIQZODJZUIIYQL-GZTJUZNOSA-N 0 0 309.344 3.853 50 10 DHCARN COc1ccc2c(c1)CCCN2Cc1ccc(-n2cccn2)cc1 ZINC000032853393 563402268 /nfs/dbraw/zinc/40/22/68/563402268.db2.gz COKSMZSAWAKEME-UHFFFAOYSA-N 0 0 319.408 3.834 50 10 DHCARN COc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1 ZINC000055543822 563476246 /nfs/dbraw/zinc/47/62/46/563476246.db2.gz VOBVNWNWVMCRTA-UHFFFAOYSA-N 0 0 316.832 3.671 50 10 DHCARN Oc1ccc(Cn2ccnc2-c2cc3ccccc3o2)c(O)c1 ZINC000077471052 563511074 /nfs/dbraw/zinc/51/10/74/563511074.db2.gz QDPNUPNVJOIJES-UHFFFAOYSA-N 0 0 306.321 3.756 50 10 DHCARN Oc1c([C@@H](Nc2ncccn2)c2ccco2)ccc2cccnc21 ZINC000000086367 563526381 /nfs/dbraw/zinc/52/63/81/563526381.db2.gz QSDHABQFUBXYAT-MRXNPFEDSA-N 0 0 318.336 3.525 50 10 DHCARN C[NH+](C)Cc1c2c(ccc1O)oc(-c1ccccc1)c2C(=O)[O-] ZINC000098213433 563544327 /nfs/dbraw/zinc/54/43/27/563544327.db2.gz APHKFUXLKUZGTJ-UHFFFAOYSA-N 0 0 311.337 3.565 50 10 DHCARN Oc1ccc(Br)cc1C1=NN[C@@H](c2cccs2)C1 ZINC000000462364 563618005 /nfs/dbraw/zinc/61/80/05/563618005.db2.gz RBIYBGALLOZRRN-LLVKDONJSA-N 0 0 323.215 3.655 50 10 DHCARN CN1c2ccccc2C2(Nc3cccc4cccc(c43)N2)C1=O ZINC000049947082 563702486 /nfs/dbraw/zinc/70/24/86/563702486.db2.gz HEPMBURYWVERGC-UHFFFAOYSA-N 0 0 301.349 3.507 50 10 DHCARN CN(C)c1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000008171274 563947025 /nfs/dbraw/zinc/94/70/25/563947025.db2.gz GAVFIMNYCVHBJF-UHFFFAOYSA-N 0 0 308.425 3.561 50 10 DHCARN O=C1N=C(NC2CCCCC2)SC1=Cc1ccc(F)cc1F ZINC000007209195 1027749997 /nfs/dbraw/zinc/74/99/97/1027749997.db2.gz HNPVOLPBKSIBAV-ZSOIEALJSA-N 0 0 322.380 3.857 50 10 DHCARN Cc1cn2c(/C=C3\c4ccccc4N(C)C3=O)c(C)nc2s1 ZINC000045498510 1038493399 /nfs/dbraw/zinc/49/33/99/1038493399.db2.gz MTEYENIQDHFBTE-MDWZMJQESA-N 0 0 309.394 3.530 50 10 DHCARN CCOc1ccccc1/C=C1/SC(N2CCCCC2)=NC1=O ZINC000000092790 190611459 /nfs/dbraw/zinc/61/14/59/190611459.db2.gz PWPJQEHVHBSASE-NTCAYCPXSA-N 0 0 316.426 3.542 50 10 DHCARN Cc1cn2c(/C=C/C(=O)N3CCc4ccccc43)c(C)nc2s1 ZINC000010741061 190633613 /nfs/dbraw/zinc/63/36/13/190633613.db2.gz YWHSKDAKQPJLEW-BQYQJAHWSA-N 0 0 323.421 3.615 50 10 DHCARN CCc1ccc(NS(=O)(=O)Nc2ccccc2)cc1Cl ZINC000072329988 191123823 /nfs/dbraw/zinc/12/38/23/191123823.db2.gz PLOAZFNSHXRGKZ-UHFFFAOYSA-N 0 0 310.806 3.671 50 10 DHCARN Cc1nc(N)sc1-c1csc(Nc2cccc(O)c2)n1 ZINC000004139492 181078041 /nfs/dbraw/zinc/07/80/41/181078041.db2.gz JLDATSLIWHFYTF-UHFFFAOYSA-N 0 0 304.400 3.606 50 10 DHCARN COc1ccc([C@@H]2CC(c3ccc4ccccc4c3O)=NN2)cc1 ZINC000004143112 181078467 /nfs/dbraw/zinc/07/84/67/181078467.db2.gz QEWVCFBPRUAMAL-SFHVURJKSA-N 0 0 318.376 3.993 50 10 DHCARN Nc1ccc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O ZINC000004252807 181088293 /nfs/dbraw/zinc/08/82/93/181088293.db2.gz XUDJOVURIXHNRW-UHFFFAOYSA-N 0 0 314.344 3.788 50 10 DHCARN COc1cc(/C=C2\C=C(c3cc(C)ccc3C)OC2=O)ccc1O ZINC000004676287 181135444 /nfs/dbraw/zinc/13/54/44/181135444.db2.gz NJUPICVTJONEHJ-OQLLNIDSSA-N 0 0 322.360 3.999 50 10 DHCARN Oc1ccc(Cl)cc1CN1CCN(c2ccccc2F)CC1 ZINC000004980885 181183795 /nfs/dbraw/zinc/18/37/95/181183795.db2.gz WUZLYTLYUOYDFM-UHFFFAOYSA-N 0 0 320.795 3.507 50 10 DHCARN CCc1c(C)c2ccc([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c2oc1=O ZINC000005072240 181201057 /nfs/dbraw/zinc/20/10/57/181201057.db2.gz FNZSPKDCKZZAME-GFCCVEGCSA-N 0 0 315.413 3.601 50 10 DHCARN Cc1csc2nc(C)nc(NCc3ccc(N(C)C)cc3)c12 ZINC000095941826 193452441 /nfs/dbraw/zinc/45/24/41/193452441.db2.gz JLQOFVPIVHAKST-UHFFFAOYSA-N 0 0 312.442 3.986 50 10 DHCARN Cc1oc2c(ccc([O-])c2C[NH+](C)C)c(=O)c1-c1ccccc1 ZINC000020411325 182215242 /nfs/dbraw/zinc/21/52/42/182215242.db2.gz IVBPMCTZBKREST-UHFFFAOYSA-N 0 0 309.365 3.536 50 10 biogenic DHCARN Cc1nc2ccccc2nc1NCc1ccc(N(C)C)c(F)c1 ZINC000058545465 184121959 /nfs/dbraw/zinc/12/19/59/184121959.db2.gz NXVKBVGSPXAGRK-UHFFFAOYSA-N 0 0 310.376 3.755 50 10 DHCARN CCN(CC)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1 ZINC000000096779 563216203 /nfs/dbraw/zinc/21/62/03/563216203.db2.gz LEKFXVWEOQBFIN-NBVRZTHBSA-N 0 0 320.392 3.877 50 10 DHCARN Cc1cc(CN2CCCc3cc(OC(F)(F)F)ccc32)on1 ZINC000097489745 563350803 /nfs/dbraw/zinc/35/08/03/563350803.db2.gz YJNOBOVBEQXDNM-UHFFFAOYSA-N 0 0 312.291 3.834 50 10 DHCARN CCO/C(CC)=C1/C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000009972227 563355203 /nfs/dbraw/zinc/35/52/03/563355203.db2.gz AFDOWMZOLHXMQS-OWBHPGMISA-N 0 0 315.398 3.719 50 10 DHCARN COc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1 ZINC000012420262 563369099 /nfs/dbraw/zinc/36/90/99/563369099.db2.gz XVNIREYOHAWVPY-QINSGFPZSA-N 0 0 316.426 3.542 50 10 DHCARN CCN1C(=O)C(=CC=CC=CNc2ccccc2)SC1=S ZINC000012411872 563369314 /nfs/dbraw/zinc/36/93/14/563369314.db2.gz BEFUNHRGCPLBTD-YUDFWGSBSA-N 0 0 316.451 3.933 50 10 DHCARN CN(C)c1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1 ZINC000012524382 563370764 /nfs/dbraw/zinc/37/07/64/563370764.db2.gz FLWZWNRWEXTXJU-VBKFSLOCSA-N 0 0 324.405 3.994 50 10 DHCARN O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1Cc1ccco1 ZINC000013573609 563383185 /nfs/dbraw/zinc/38/31/85/563383185.db2.gz DPPHFGGCQZJXBI-MDWZMJQESA-N 0 0 319.382 3.820 50 10 DHCARN CCCOc1ccccc1/C=C1\SC(N2CCCC2)=NC1=O ZINC000013757888 563388858 /nfs/dbraw/zinc/38/88/58/563388858.db2.gz AOQBHQYAKGLEMU-QINSGFPZSA-N 0 0 316.426 3.542 50 10 DHCARN Cc1noc(/C=C\c2ccc(N3CCCC3)cc2C)c1[N+](=O)[O-] ZINC000013844279 563390904 /nfs/dbraw/zinc/39/09/04/563390904.db2.gz SFKPQSMEGAZWMS-VURMDHGXSA-N 0 0 313.357 3.970 50 10 DHCARN Cc1ccsc1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000028336872 563431484 /nfs/dbraw/zinc/43/14/84/563431484.db2.gz OHFVQLHKTLCWFM-UHFFFAOYSA-N 0 0 300.427 3.587 50 10 DHCARN CCOc1ccc(NC=C2C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000100496633 563551413 /nfs/dbraw/zinc/55/14/13/563551413.db2.gz LVEWYBOBHFOMMV-QGOAFFKASA-N 0 0 321.380 3.804 50 10 DHCARN CC1(C)Cc2c3ccccc3ccc2C(=CC(=O)N2CCCC2)N1 ZINC000000339888 563588817 /nfs/dbraw/zinc/58/88/17/563588817.db2.gz CYKQCBDYPHTQAH-UYRXBGFRSA-N 0 0 320.436 3.727 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C/C1=Cc2ccccc2OC1 ZINC000100895347 563645817 /nfs/dbraw/zinc/64/58/17/563645817.db2.gz QKVSJTYZNOUENV-LDADJPATSA-N 0 0 316.360 3.812 50 10 DHCARN Cc1cc2n(n1)[C@H](c1ccc(O)cc1O)Nc1ccc(C)cc1-2 ZINC000000817727 563720533 /nfs/dbraw/zinc/72/05/33/563720533.db2.gz IEIUYDSBEQOTMC-GOSISDBHSA-N 0 0 307.353 3.551 50 10 DHCARN CC[C@@H](Nc1cnn(Cc2ccccn2)c1)c1ccccc1O ZINC000186355697 563851511 /nfs/dbraw/zinc/85/15/11/563851511.db2.gz WNCQNQGJUBKWTI-QGZVFWFLSA-N 0 0 308.385 3.595 50 10 DHCARN Cc1c(C)c(=O)oc2c(C)c([O-])c(C[NH+]3CCCCCC3)cc12 ZINC000002130752 563915496 /nfs/dbraw/zinc/91/54/96/563915496.db2.gz YXEMXTOIFXHZOM-UHFFFAOYSA-N 0 0 315.413 3.800 50 10 biogenic DHCARN CCOc1ccc(N=Nc2c(N)nn(-c3ccccc3)c2N)cc1 ZINC000252624972 563919255 /nfs/dbraw/zinc/91/92/55/563919255.db2.gz PZSUUASYJLINNN-UHFFFAOYSA-N 0 0 322.372 3.851 50 10 DHCARN O=C1/C(=C/c2ccccn2)SC(=S)N1c1cccc(F)c1 ZINC000002258704 563920725 /nfs/dbraw/zinc/92/07/25/563920725.db2.gz LCPBDAYLCQXUKF-LCYFTJDESA-N 0 0 316.382 3.627 50 10 DHCARN Cc1ccc2c(c1)C1(Nc3cccc4cccc(c43)N1)C(=O)N2 ZINC000055142552 563927456 /nfs/dbraw/zinc/92/74/56/563927456.db2.gz MGBXUXNYSLQIFZ-UHFFFAOYSA-N 0 0 301.349 3.791 50 10 DHCARN FC(F)(F)Oc1ccc2c(c1)CCCN2Cc1cscn1 ZINC000095350089 563931185 /nfs/dbraw/zinc/93/11/85/563931185.db2.gz KDFXJPVMXCKWOB-UHFFFAOYSA-N 0 0 314.332 3.995 50 10 DHCARN CN(Cc1ccccc1O)C(=O)Nc1cccc2c1ccn2C ZINC000069567874 563953547 /nfs/dbraw/zinc/95/35/47/563953547.db2.gz HIVYZIPFYNVUSF-UHFFFAOYSA-N 0 0 309.369 3.548 50 10 DHCARN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)N2CCCC2)c1 ZINC000010092944 563958184 /nfs/dbraw/zinc/95/81/84/563958184.db2.gz LHMXTXVBJDFDGU-UHFFFAOYSA-N 0 0 302.805 3.984 50 10 DHCARN CN1C(=O)/C(=C\c2c(Cl)nc3ccccn23)c2ccccc21 ZINC000013141424 1018984577 /nfs/dbraw/zinc/98/45/77/1018984577.db2.gz BMYRARBGNMVJAL-BENRWUELSA-N 0 0 309.756 3.505 50 10 DHCARN CN(C(=O)/C=C/c1cnn(-c2ccccc2)c1)c1ccccc1 ZINC000012915122 1029924579 /nfs/dbraw/zinc/92/45/79/1029924579.db2.gz SGVQNDYHJSKCIQ-OUKQBFOZSA-N 0 0 303.365 3.549 50 10 DHCARN CCN1c2ccccc2/C(=C2\C(=O)Nc3ccc(Cl)cc32)C1=O ZINC000034169105 1030387532 /nfs/dbraw/zinc/38/75/32/1030387532.db2.gz VHPJFZGVMAEZKP-FOCLMDBBSA-N 0 0 324.767 3.569 50 10 DHCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(O)cc1C ZINC000095481262 185373963 /nfs/dbraw/zinc/37/39/63/185373963.db2.gz WILVXRKWFNRENY-BOPFTXTBSA-N 0 0 321.380 3.728 50 10 DHCARN COc1ccc(C(C)(C)NC(=O)CCC2CCCC2)c(O)c1 ZINC000095451307 185368994 /nfs/dbraw/zinc/36/89/94/185368994.db2.gz QNGDULIVWFTNQH-UHFFFAOYSA-N 0 0 305.418 3.723 50 10 DHCARN CN1C(=O)c2c3c(sc2N[C@H]1c1ccccc1O)CCCC3 ZINC000000548015 180818896 /nfs/dbraw/zinc/81/88/96/180818896.db2.gz XTTLCCJIPCNMHW-OAHLLOKOSA-N 0 0 314.410 3.529 50 10 DHCARN CC(C)c1ccc(N2C(=O)/C(=C/N(C)C)SC2=S)cc1 ZINC000001045950 180842617 /nfs/dbraw/zinc/84/26/17/180842617.db2.gz YMJFGYOKXBCJOT-LCYFTJDESA-N 0 0 306.456 3.578 50 10 DHCARN CCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@H]2C)SC1=S ZINC000001244463 180851429 /nfs/dbraw/zinc/85/14/29/180851429.db2.gz AAPHNFJLVIIBFG-ADVUTCEVSA-N 0 0 317.435 3.615 50 10 DHCARN CCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N1CCCC1 ZINC000002309964 180919061 /nfs/dbraw/zinc/91/90/61/180919061.db2.gz KWILRNZZCKSWRF-VHEBQXMUSA-N 0 0 304.325 3.578 50 10 DHCARN Fc1ccc(NNC(=S)Nc2ccccc2Cl)c(F)c1 ZINC000003286520 181000442 /nfs/dbraw/zinc/00/04/42/181000442.db2.gz KETUSXFCPFNPGJ-UHFFFAOYSA-N 0 0 313.760 3.932 50 10 DHCARN CCCCNc1c(OC)ccc2c1C(=O)c1ccccc1C2=O ZINC000004140695 181078630 /nfs/dbraw/zinc/07/86/30/181078630.db2.gz HUPYAEYPAVYOPZ-UHFFFAOYSA-N 0 0 309.365 3.683 50 10 DHCARN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@H]21 ZINC000004450159 181109881 /nfs/dbraw/zinc/10/98/81/181109881.db2.gz SXQGNZRWBGBQJY-GRDNDAEWSA-N 0 0 323.352 3.825 50 10 DHCARN O=C1/C(=C\c2cccs2)SC(=S)N1c1cccnc1 ZINC000004567490 181125150 /nfs/dbraw/zinc/12/51/50/181125150.db2.gz BAUDZONDFZALKO-YRNVUSSQSA-N 0 0 304.421 3.549 50 10 DHCARN Nc1ccc2c(c1Oc1ccccc1)C(=O)c1ccccc1C2=O ZINC000004981629 181183619 /nfs/dbraw/zinc/18/36/19/181183619.db2.gz UPZPSRMDKRWBBM-UHFFFAOYSA-N 0 0 315.328 3.837 50 10 DHCARN CC[NH+](CC)Cc1cc2c3ccccc3c(=O)oc2c(C)c1[O-] ZINC000005047126 181195939 /nfs/dbraw/zinc/19/59/39/181195939.db2.gz VTALRBKAKGIDJZ-UHFFFAOYSA-N 0 0 311.381 3.802 50 10 DHCARN O=c1oc2c(ccc([O-])c2C[NH+]2CCCCC2)c2ccccc12 ZINC000005085455 181202503 /nfs/dbraw/zinc/20/25/03/181202503.db2.gz HTQCTSJTPATYAY-UHFFFAOYSA-N 0 0 309.365 3.638 50 10 DHCARN CCN1C(=O)/C(=C\C=C\c2ccc(N(C)C)cc2)SC1=S ZINC000005129579 181207316 /nfs/dbraw/zinc/20/73/16/181207316.db2.gz QWWTZEHAEDIEHA-AVJLEEFCSA-N 0 0 318.467 3.530 50 10 DHCARN CCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000005298139 181227624 /nfs/dbraw/zinc/22/76/24/181227624.db2.gz BCCDAQSERWUFRY-FMIVXFBMSA-N 0 0 322.411 3.596 50 10 DHCARN O=c1nc2n(c3ccccc13)CC/C2=C\c1c[nH]c2ccccc12 ZINC000005451510 181244547 /nfs/dbraw/zinc/24/45/47/181244547.db2.gz SKLCHSFOQDAOOO-ACCUITESSA-N 0 0 313.360 3.822 50 10 DHCARN Cc1cc(CNC(=O)NC(C)C)c(C)n1-c1cccc(Cl)c1 ZINC000009228829 181608457 /nfs/dbraw/zinc/60/84/57/181608457.db2.gz MOTDNXXPDLKOJQ-UHFFFAOYSA-N 0 0 319.836 3.955 50 10 DHCARN C[C@@H](c1ccccc1)N(C)C(=O)NCc1ccc(N(C)C)cc1 ZINC000011761938 181704448 /nfs/dbraw/zinc/70/44/48/181704448.db2.gz NLQHWBORQCPDRO-HNNXBMFYSA-N 0 0 311.429 3.655 50 10 DHCARN COc1ccccc1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000013787681 181896701 /nfs/dbraw/zinc/89/67/01/181896701.db2.gz DFIRHUILQJBSOW-UVTDQMKNSA-N 0 0 319.451 3.839 50 10 DHCARN Cc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1 ZINC000015015230 181983275 /nfs/dbraw/zinc/98/32/75/181983275.db2.gz RRSGTUBBGAQDTM-ZROIWOOFSA-N 0 0 315.419 3.989 50 10 DHCARN C[C@H](Cc1ccccc1)N/C=C1\C=C(c2ccccc2)OC1=O ZINC000018178917 182096977 /nfs/dbraw/zinc/09/69/77/182096977.db2.gz QWGCUVSKLUOBNG-LWFDYCOSSA-N 0 0 305.377 3.689 50 10 DHCARN CN(C)c1ccc(CNC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000018215094 182099414 /nfs/dbraw/zinc/09/94/14/182099414.db2.gz TXQKSIGISVMVKE-UHFFFAOYSA-N 0 0 323.223 3.989 50 10 DHCARN Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 ZINC000019736059 182140313 /nfs/dbraw/zinc/14/03/13/182140313.db2.gz SMSRTLLWGAGWBY-UHFFFAOYSA-N 0 0 311.168 3.593 50 10 DHCARN Cc1cc(CN2CCOCC2)c(O)c(C2(C)CCCCC2)c1 ZINC000019856804 182156943 /nfs/dbraw/zinc/15/69/43/182156943.db2.gz ICNFHQZEUSSPJI-UHFFFAOYSA-N 0 0 303.446 3.755 50 10 DHCARN Cc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH2+]CCC(C)C ZINC000020591879 182235981 /nfs/dbraw/zinc/23/59/81/182235981.db2.gz ZZZZDCFEINLSOY-UHFFFAOYSA-N 0 0 309.793 3.596 50 10 DHCARN CCc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1 ZINC000020987444 182257634 /nfs/dbraw/zinc/25/76/34/182257634.db2.gz ARGPYZSCIGEJFM-PTNGSMBKSA-N 0 0 300.427 3.752 50 10 DHCARN COc1cc2c(cc1NCc1nc(C)no1)oc1ccccc12 ZINC000024662068 182387029 /nfs/dbraw/zinc/38/70/29/182387029.db2.gz RUEZLRHMXCNSDP-UHFFFAOYSA-N 0 0 309.325 3.898 50 10 DHCARN CCOc1cccc(/C=C2\SC(N3CCCCC3)=NC2=O)c1 ZINC000040139753 183039420 /nfs/dbraw/zinc/03/94/20/183039420.db2.gz YEJVNGDAEUJCTM-QINSGFPZSA-N 0 0 316.426 3.542 50 10 DHCARN CCOc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000065363199 184328749 /nfs/dbraw/zinc/32/87/49/184328749.db2.gz PEGZFTNGDAEXTD-UHFFFAOYSA-N 0 0 324.424 3.616 50 10 DHCARN CC1=NN(c2ccccc2)C(=S)C1=CNc1ccccc1O ZINC000100367502 257272775 /nfs/dbraw/zinc/27/27/75/257272775.db2.gz JSVTUXGXXGNNKO-SDNWHVSQSA-N 0 0 309.394 3.912 50 10 DHCARN FC(F)Oc1ccc2c(c1)CCCN2Cc1noc(C2CC2)n1 ZINC000065597914 134828568 /nfs/dbraw/zinc/82/85/68/134828568.db2.gz RKKJTQRCYCOGFW-UHFFFAOYSA-N 0 0 321.327 3.501 50 10 DHCARN CCCC[C@H](CC)C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000013331711 534983924 /nfs/dbraw/zinc/98/39/24/534983924.db2.gz YGRJFVKJEFJESW-INIZCTEOSA-N 0 0 318.461 3.560 50 10 DHCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=C1SCCCS1 ZINC000000104735 563217343 /nfs/dbraw/zinc/21/73/43/563217343.db2.gz WJAGUYHXFJSWIP-UHFFFAOYSA-N 0 0 304.440 3.799 50 10 DHCARN CC[C@H](C)N1C(=O)/C(=C/c2cccc(OC)c2)SC1=S ZINC000001103660 563277289 /nfs/dbraw/zinc/27/72/89/563277289.db2.gz FIOMXWIYMSGION-AVMBBCFPSA-N 0 0 307.440 3.695 50 10 DHCARN COc1ccccc1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000002707158 563312057 /nfs/dbraw/zinc/31/20/57/563312057.db2.gz ZJUYPDFAFVHWMA-JYRVWZFOSA-N 0 0 307.440 3.552 50 10 DHCARN CN(C)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1 ZINC000004622567 563327461 /nfs/dbraw/zinc/32/74/61/563327461.db2.gz CLAYRKVILRITPE-FMIVXFBMSA-N 0 0 307.353 3.679 50 10 DHCARN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21 ZINC000013471384 563381802 /nfs/dbraw/zinc/38/18/02/563381802.db2.gz YHPMYMRNRYNJQI-XNJGSVPQSA-N 0 0 323.352 3.825 50 10 DHCARN C[C@@H]1CCC[N@H+](Cc2c([O-])ccc3c4ccccc4c(=O)oc32)C1 ZINC000013510942 563382461 /nfs/dbraw/zinc/38/24/61/563382461.db2.gz KGRWBLYBFJAAAY-CYBMUJFWSA-N 0 0 323.392 3.884 50 10 DHCARN CN(C)c1ccc(CN(C(=O)c2ccco2)c2ccccn2)cc1 ZINC000028287556 563431460 /nfs/dbraw/zinc/43/14/60/563431460.db2.gz FEGYLUSHIDEFKV-UHFFFAOYSA-N 0 0 321.380 3.588 50 10 DHCARN COc1ccc(N2COc3ccc(Br)cc3C2)cc1 ZINC000000507144 563657317 /nfs/dbraw/zinc/65/73/17/563657317.db2.gz RHYDEOSIOABKKL-UHFFFAOYSA-N 0 0 320.186 3.814 50 10 DHCARN Cc1nc(N)sc1-c1csc(Nc2cccc(C)n2)n1 ZINC000000613552 563699249 /nfs/dbraw/zinc/69/92/49/563699249.db2.gz YVRQKSOREGRFCC-UHFFFAOYSA-N 0 0 303.416 3.604 50 10 DHCARN CN(C)c1ccc(CN(C)C(=O)c2ccc3ccccc3n2)cc1 ZINC000012534582 563798947 /nfs/dbraw/zinc/79/89/47/563798947.db2.gz LUEOYEIMPBFWDP-UHFFFAOYSA-N 0 0 319.408 3.573 50 10 DHCARN CCOc1ccccc1C=C1SC(NC2CCCC2)=NC1=O ZINC000096121198 563935666 /nfs/dbraw/zinc/93/56/66/563935666.db2.gz PCPXKQSBWRUMIO-RVDMUPIBSA-N 0 0 316.426 3.588 50 10 DHCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)C[C@H]1C=CCC1 ZINC000039995683 563951280 /nfs/dbraw/zinc/95/12/80/563951280.db2.gz GQTXSVGUCZEVSW-KRWDZBQOSA-N 0 0 312.457 3.992 50 10 DHCARN O=[N+]([O-])c1ccc(NCc2ccc3cccnc3c2O)c(F)c1 ZINC000585135269 1029823769 /nfs/dbraw/zinc/82/37/69/1029823769.db2.gz OMKJOZGMLIKPHF-UHFFFAOYSA-N 0 0 313.288 3.600 50 10 DHCARN C[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)C1 ZINC000000462674 1036833613 /nfs/dbraw/zinc/83/36/13/1036833613.db2.gz OXJOQJFRGVNHAB-HOXUKUGESA-N 0 0 304.390 3.528 50 10 DHCARN Cc1ccccc1N1C(=O)/C(=C/c2cccn2C)SC1=S ZINC000002343788 180920608 /nfs/dbraw/zinc/92/06/08/180920608.db2.gz JWGZHCWMRDLAPM-UVTDQMKNSA-N 0 0 314.435 3.739 50 10 DHCARN Cn1c(/C=C/c2c[nH]c3ccccc23)nc2ccccc2c1=O ZINC000003901123 181055081 /nfs/dbraw/zinc/05/50/81/181055081.db2.gz ZHIDKAJXDWMSEO-ZHACJKMWSA-N 0 0 301.349 3.585 50 10 DHCARN O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1C1CCCCC1 ZINC000004187239 181083470 /nfs/dbraw/zinc/08/34/70/181083470.db2.gz TVPWVAXJVHLONW-UVTDQMKNSA-N 0 0 319.451 3.926 50 10 DHCARN Cc1c2ccc([O-])c(C[NH+](C)C)c2oc(=O)c1-c1ccccc1 ZINC000004353824 181101655 /nfs/dbraw/zinc/10/16/55/181101655.db2.gz GXKUVMPKQJZEOA-UHFFFAOYSA-N 0 0 309.365 3.536 50 10 biogenic DHCARN Cc1cc(O)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000004735761 181144705 /nfs/dbraw/zinc/14/47/05/181144705.db2.gz XPFGSMNAXXVRGZ-UHFFFAOYSA-N 0 0 319.426 3.799 50 10 DHCARN O=C1/C(=C\c2ccncc2)SC(=S)N1C1CCCCC1 ZINC000004954202 181178641 /nfs/dbraw/zinc/17/86/41/181178641.db2.gz JUAACAAMVYLDQS-JLHYYAGUSA-N 0 0 304.440 3.616 50 10 DHCARN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccccc1[N+](=O)[O-] ZINC000005730507 181277933 /nfs/dbraw/zinc/27/79/33/181277933.db2.gz YGPLBYMHBLFPEX-LFIBNONCSA-N 0 0 321.336 3.709 50 10 DHCARN O=C1/C(=C\c2cccnc2)SC(=S)N1c1ccccc1F ZINC000005813854 181286364 /nfs/dbraw/zinc/28/63/64/181286364.db2.gz YLIRXJUJPQJXMD-MDWZMJQESA-N 0 0 316.382 3.627 50 10 DHCARN CCN1C(=O)/C(=C\c2ccccc2OC(F)F)SC1=S ZINC000005889361 181293631 /nfs/dbraw/zinc/29/36/31/181293631.db2.gz ICMOSPLTTAVPEY-JXMROGBWSA-N 0 0 315.366 3.509 50 10 DHCARN CC(C)CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S ZINC000005907740 181294958 /nfs/dbraw/zinc/29/49/58/181294958.db2.gz NQWYNAIRBOUVDK-NTEUORMPSA-N 0 0 320.483 3.610 50 10 DHCARN CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(O)cc1 ZINC000006556660 181354518 /nfs/dbraw/zinc/35/45/18/181354518.db2.gz FBRZHDOUGHHCFC-GZTJUZNOSA-N 0 0 321.380 3.728 50 10 DHCARN Cc1ccc(C)c(C(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000040089167 183032577 /nfs/dbraw/zinc/03/25/77/183032577.db2.gz BDSGQMWAGZLNFK-UHFFFAOYSA-N 0 0 308.425 3.834 50 10 DHCARN CC(=O)Oc1c2ccccc2cc2c1C(=O)[C@H]1CC=CC[C@H]1C2=O ZINC000000401281 331462259 /nfs/dbraw/zinc/46/22/59/331462259.db2.gz MOFRCUCDVHHAIN-CABCVRRESA-N 0 0 320.344 3.727 50 10 DHCARN CSc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1 ZINC000000451055 331462619 /nfs/dbraw/zinc/46/26/19/331462619.db2.gz DMYYDOIVAANZLJ-UHFFFAOYSA-N 0 0 320.410 3.654 50 10 DHCARN COc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1C ZINC000015011123 563405598 /nfs/dbraw/zinc/40/55/98/563405598.db2.gz FOTAJGKBPDQOEC-ZSOIEALJSA-N 0 0 321.467 3.861 50 10 DHCARN COc1cccc(CNc2ccc(OC(F)(F)F)cc2)c1O ZINC000000041857 563211584 /nfs/dbraw/zinc/21/15/84/563211584.db2.gz AGWIHPRDOFRRBE-UHFFFAOYSA-N 0 0 313.275 3.912 50 10 DHCARN O=C1N=C(N2CCc3ccccc3C2)S/C1=C\c1ccccc1 ZINC000000199821 563229764 /nfs/dbraw/zinc/22/97/64/563229764.db2.gz GAHSXWJRAXSBGC-ATVHPVEESA-N 0 0 320.417 3.715 50 10 DHCARN O=C1N=C(Nc2ccccc2Cl)SC1=Cc1cccnc1 ZINC000001447304 563284306 /nfs/dbraw/zinc/28/43/06/563284306.db2.gz VNZYSPRQSHAOEC-JYRVWZFOSA-N 0 0 315.785 3.817 50 10 DHCARN O=C1N=C(Nc2cccnc2)SC1=Cc1ccccc1Cl ZINC000008766083 563349606 /nfs/dbraw/zinc/34/96/06/563349606.db2.gz JPXZEVRHSZTDGJ-JYRVWZFOSA-N 0 0 315.785 3.817 50 10 DHCARN CCC[NH2+]Cc1c([O-])c(Cl)cc2c3c(c(=O)oc21)CCCC3 ZINC000013682093 563385763 /nfs/dbraw/zinc/38/57/63/563385763.db2.gz LQSQTDKPTSBPNY-UHFFFAOYSA-N 0 0 321.804 3.530 50 10 DHCARN Oc1ccc(-c2csc(NCc3ccc(F)cc3)n2)cc1O ZINC000014181835 563397727 /nfs/dbraw/zinc/39/77/27/563397727.db2.gz PVDXIDIRAGJYSR-UHFFFAOYSA-N 0 0 316.357 3.973 50 10 DHCARN Cc1ccc(CC(=O)NCc2ccc(N3CCCCC3)cc2)cc1 ZINC000020483864 563416572 /nfs/dbraw/zinc/41/65/72/563416572.db2.gz FQDFRDJJEWDECM-UHFFFAOYSA-N 0 0 322.452 3.844 50 10 DHCARN Cc1oc(-c2ccccc2Cl)nc1COc1cccnc1N ZINC000067934648 563493955 /nfs/dbraw/zinc/49/39/55/563493955.db2.gz GEPXKTLFJIBDAQ-UHFFFAOYSA-N 0 0 315.760 3.860 50 10 DHCARN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000000060314 563516612 /nfs/dbraw/zinc/51/66/12/563516612.db2.gz XOJUOPLHELTGCW-GZTJUZNOSA-N 0 0 321.336 3.709 50 10 DHCARN CN(Cc1cccc(Br)c1O)C(=O)OC(C)(C)C ZINC000096034529 563532145 /nfs/dbraw/zinc/53/21/45/563532145.db2.gz XCNBUZVNYGAUFM-UHFFFAOYSA-N 0 0 316.195 3.522 50 10 DHCARN CCOC(=O)c1nc[nH]c1N=Nc1c(O)ccc2ccccc21 ZINC000101522439 563557864 /nfs/dbraw/zinc/55/78/64/563557864.db2.gz QFGQXFPLOJFEDK-FMQUCBEESA-N 0 0 310.313 3.861 50 10 DHCARN CCC(=O)N[C@@H](c1ccc(C)cc1)c1ccc2cccnc2c1O ZINC000000102650 563606947 /nfs/dbraw/zinc/60/69/47/563606947.db2.gz VINGTFWNMOXCNQ-SFHVURJKSA-N 0 0 320.392 3.864 50 10 DHCARN CCn1cnc2cc(NCc3cccc(OC)c3OC)ccc21 ZINC000000423355 563611896 /nfs/dbraw/zinc/61/18/96/563611896.db2.gz XZYUTHUIZNPACI-UHFFFAOYSA-N 0 0 311.385 3.686 50 10 DHCARN COc1cccc(CNc2cc(C)c(Cl)cc2OC)c1O ZINC000020004533 563678203 /nfs/dbraw/zinc/67/82/03/563678203.db2.gz HZDISMYWYNCYLE-UHFFFAOYSA-N 0 0 307.777 3.983 50 10 DHCARN CN(Cc1ccccc1O)C(=O)c1cc2cc(Cl)ccc2[nH]1 ZINC000053915908 563878321 /nfs/dbraw/zinc/87/83/21/563878321.db2.gz NGVQPKDJCSYFQT-UHFFFAOYSA-N 0 0 314.772 3.799 50 10 DHCARN CC[C@H](NC(=O)[C@@H]1C[C@H]1c1cccc(F)c1)c1ccccc1O ZINC000252511397 563916533 /nfs/dbraw/zinc/91/65/33/563916533.db2.gz GJROKUHUZCAWPH-BBWFWOEESA-N 0 0 313.372 3.902 50 10 DHCARN COc1ccccc1NC(=S)N(C)[C@H](C)c1ccccc1O ZINC000095349216 563931192 /nfs/dbraw/zinc/93/11/92/563931192.db2.gz SIBOQGWHYKYGBQ-GFCCVEGCSA-N 0 0 316.426 3.791 50 10 DHCARN Cc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])o3)C(=O)O2)c(C)c1 ZINC000032275501 563945555 /nfs/dbraw/zinc/94/55/55/563945555.db2.gz WUYCUDWZHVRNAI-XYOKQWHBSA-N 0 0 311.293 3.786 50 10 DHCARN O=C1N=C(Nc2cccc(Cl)c2)SC1=Cc1ccncc1 ZINC000008642628 563949583 /nfs/dbraw/zinc/94/95/83/563949583.db2.gz WMNAKIDQHRXXPY-JYRVWZFOSA-N 0 0 315.785 3.817 50 10 DHCARN CCCCCc1nc(Cc2ccc(N)cc2)n(-c2cccnc2)n1 ZINC000822859016 1020370028 /nfs/dbraw/zinc/37/00/28/1020370028.db2.gz JKPMMIXHWNQDTI-UHFFFAOYSA-N 0 0 321.428 3.568 50 10 DHCARN O=C(COC(=O)C1CC1)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000253928556 1036761094 /nfs/dbraw/zinc/76/10/94/1036761094.db2.gz UEGFVGOEWBSEFF-UHFFFAOYSA-N 0 0 323.352 3.994 50 10 DHCARN O=C1/C(=C\c2ccsc2)SC(=S)N1Cc1ccco1 ZINC000096669470 185385218 /nfs/dbraw/zinc/38/52/18/185385218.db2.gz YPFKVGUFVBNJEX-IZZDOVSWSA-N 0 0 307.421 3.743 50 10 DHCARN CN(Cc1cccc2ccccc21)C(=O)Cc1ccc(N)cc1 ZINC000225447285 201709597 /nfs/dbraw/zinc/70/95/97/201709597.db2.gz KVBMSAZVFVEOSY-UHFFFAOYSA-N 0 0 304.393 3.623 50 10 DHCARN COc1ccc(C2=C/C(=C/c3ccc(C)o3)C(=O)O2)c(OC)c1 ZINC000000200021 180723582 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CC(C)[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3O)=NN21 ZINC000020070548 182184984 /nfs/dbraw/zinc/18/49/84/182184984.db2.gz UEJZBOXQVUOYRE-VQIMIIECSA-N 0 0 308.381 3.918 50 10 DHCARN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+]1CCCCC1 ZINC000020267003 182201609 /nfs/dbraw/zinc/20/16/09/182201609.db2.gz RZNGOKRIFJADQX-UHFFFAOYSA-N 0 0 321.804 3.700 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 ZINC000100222384 193797262 /nfs/dbraw/zinc/79/72/62/193797262.db2.gz QXKBEGVLFBOHNO-GHRIWEEISA-N 0 0 321.380 3.686 50 10 DHCARN Cc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1C ZINC000040139719 183039552 /nfs/dbraw/zinc/03/95/52/183039552.db2.gz KCRAPEYCRFVTIB-GDNBJRDFSA-N 0 0 300.427 3.806 50 10 DHCARN O=C(NCc1ccccc1O)c1cccc2c3c([nH]c21)CCCC3 ZINC000069380974 184511131 /nfs/dbraw/zinc/51/11/31/184511131.db2.gz WVDDMZSQVXJSNL-UHFFFAOYSA-N 0 0 320.392 3.682 50 10 DHCARN Nc1nc(-c2ccc(-n3cccc3)cc2)cc(C(F)(F)F)n1 ZINC000000136122 257266427 /nfs/dbraw/zinc/26/64/27/257266427.db2.gz WLKOJUHWQSYYGG-UHFFFAOYSA-N 0 0 304.275 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O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(Cl)cc1 ZINC000000039151 563211536 /nfs/dbraw/zinc/21/15/36/563211536.db2.gz JREKHXBULNREND-JLHYYAGUSA-N 0 0 306.818 3.796 50 10 DHCARN CCOc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1 ZINC000000063050 563212402 /nfs/dbraw/zinc/21/24/02/563212402.db2.gz ZGGPYLWPUSNHOU-NTCAYCPXSA-N 0 0 316.426 3.542 50 10 DHCARN S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCOCC1 ZINC000000146923 563224595 /nfs/dbraw/zinc/22/45/95/563224595.db2.gz TYBKWQSWJXNQPI-UHFFFAOYSA-N 0 0 307.802 3.608 50 10 DHCARN COc1ccc(N2C(=O)/C(=C/c3ccco3)SC2=S)cc1 ZINC000001188366 563278543 /nfs/dbraw/zinc/27/85/43/563278543.db2.gz VVMNXOBYGWFEHH-LCYFTJDESA-N 0 0 317.391 3.694 50 10 DHCARN O=C1/C(=C\c2cccc(O)c2)SC(=S)N1C1CCCCC1 ZINC000001176538 563278601 /nfs/dbraw/zinc/27/86/01/563278601.db2.gz KFLMWXXXDWJDCL-GXDHUFHOSA-N 0 0 319.451 3.926 50 10 DHCARN CC(C)c1ccc2c(c1)[C@]1(NN=C(c3ccccc3)S1)C(=O)N2 ZINC000000802420 563415584 /nfs/dbraw/zinc/41/55/84/563415584.db2.gz HAUQIWOBYGUGLK-GOSISDBHSA-N 0 0 323.421 3.613 50 10 DHCARN COC[C@H](C)NC(=O)c1cc(-n2c(C)ccc2C)ccc1Cl ZINC000025381252 563423018 /nfs/dbraw/zinc/42/30/18/563423018.db2.gz LPQVDJXEKRUJQR-NSHDSACASA-N 0 0 320.820 3.512 50 10 DHCARN c1ccc2c(c1)ncnc2NCc1ccc(N2CCCC2)cc1 ZINC000029625230 563435279 /nfs/dbraw/zinc/43/52/79/563435279.db2.gz HQYLOWGJLOBHPU-UHFFFAOYSA-N 0 0 304.397 3.842 50 10 DHCARN Cc1cc(C(=O)NC2CCCCCC2)c(C)n1-c1ccccn1 ZINC000030585842 563437316 /nfs/dbraw/zinc/43/73/16/563437316.db2.gz DKPHKXSTKBMVAD-UHFFFAOYSA-N 0 0 311.429 3.942 50 10 DHCARN Cc1cc(NS(=O)(=O)c2ccccc2)c(C(C)C)cc1O ZINC000000065425 563446975 /nfs/dbraw/zinc/44/69/75/563446975.db2.gz RJXQSYOXYMQAPV-UHFFFAOYSA-N 0 0 305.399 3.625 50 10 DHCARN O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1 ZINC000013670286 563468431 /nfs/dbraw/zinc/46/84/31/563468431.db2.gz VOXFFBFCGINSNV-UHFFFAOYSA-N 0 0 314.816 3.870 50 10 DHCARN N=C1/C(=C\c2ccco2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000013810172 563477141 /nfs/dbraw/zinc/47/71/41/563477141.db2.gz PXPLXOGHABORSD-UMNMHFGOSA-N 0 0 321.361 3.584 50 10 DHCARN O=C1c2ccccc2N[C@@H](c2ccccc2O)N1Cc1ccco1 ZINC000000053758 563514017 /nfs/dbraw/zinc/51/40/17/563514017.db2.gz NFXIBJVSCBTWDW-GOSISDBHSA-N 0 0 320.348 3.752 50 10 DHCARN CC(C)CCN1C(=O)C(=CNc2cccc(O)c2)SC1=S ZINC000102480532 563659753 /nfs/dbraw/zinc/65/97/53/563659753.db2.gz BSRHTLPPRZOAPA-UKTHLTGXSA-N 0 0 322.455 3.552 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1cc(F)ccc1C ZINC000044826996 563684636 /nfs/dbraw/zinc/68/46/36/563684636.db2.gz AWCCVLCRXTUIKS-WJDWOHSUSA-N 0 0 309.344 3.853 50 10 DHCARN CN(C)c1ccc(CN(C)C(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000012607871 563803560 /nfs/dbraw/zinc/80/35/60/563803560.db2.gz NUMMFPQWLZHDJR-UHFFFAOYSA-N 0 0 322.452 3.904 50 10 DHCARN CCCCc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCCCC1 ZINC000001840514 563882121 /nfs/dbraw/zinc/88/21/21/563882121.db2.gz CKBYJGKRXRBINN-UHFFFAOYSA-N 0 0 315.413 3.827 50 10 DHCARN CCOC(=O)c1c(C)n[nH]c1N=Nc1cc(C)cc(C)c1O ZINC000252601490 563917486 /nfs/dbraw/zinc/91/74/86/563917486.db2.gz FBGATGHGYCYTQF-UHFFFAOYSA-N 0 0 302.334 3.633 50 10 DHCARN Cc1cc2c(cc1C)N1C(=NC(=O)/C(=C/c3ccc[nH]3)C1=N)S2 ZINC000002223209 563919912 /nfs/dbraw/zinc/91/99/12/563919912.db2.gz SPSWMGCRQDSJLV-LRVNMVSOSA-N 0 0 322.393 3.501 50 10 DHCARN CCc1oc2ccccc2c1CN(C)C(=O)Cc1ccc(N)cc1 ZINC000225469802 563928433 /nfs/dbraw/zinc/92/84/33/563928433.db2.gz ISVCWVXDSVKVQE-UHFFFAOYSA-N 0 0 322.408 3.779 50 10 DHCARN Cc1ccc([N+](=O)[O-])cc1/C=C1/C=C(c2ccccc2)OC1=O ZINC000012462176 563928823 /nfs/dbraw/zinc/92/88/23/563928823.db2.gz UJQXCNAEMLOKBJ-DHDCSXOGSA-N 0 0 307.305 3.885 50 10 DHCARN CC[C@H]([NH2+]CCn1ccnc1)c1ccc(Cl)c(Cl)c1[O-] ZINC000154892694 563930542 /nfs/dbraw/zinc/93/05/42/563930542.db2.gz AGUHHQMYSUJGMU-LBPRGKRZSA-N 0 0 314.216 3.636 50 10 DHCARN CCN(CC)c1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1 ZINC000003163893 563942458 /nfs/dbraw/zinc/94/24/58/563942458.db2.gz DUWOBRRJCAUKCA-SAPNQHFASA-N 0 0 311.429 3.688 50 10 DHCARN CN(C)c1ccc(CN(C)C(=O)c2cc3ccccc3o2)cc1 ZINC000007989929 563946143 /nfs/dbraw/zinc/94/61/43/563946143.db2.gz KTTQKEOQKLJOKK-UHFFFAOYSA-N 0 0 308.381 3.771 50 10 DHCARN C[NH+](C)Cc1c2c(ccc1[O-])occ2C(=O)c1ccc(F)cc1 ZINC000000520221 568414595 /nfs/dbraw/zinc/41/45/95/568414595.db2.gz NQMAAEGVAYTWRH-UHFFFAOYSA-N 0 0 313.328 3.570 50 10 DHCARN O=C1/C(=C\c2ccco2)SC(=S)N1c1ccc(F)cc1 ZINC000001210346 568417208 /nfs/dbraw/zinc/41/72/08/568417208.db2.gz NQKUDNSCMNWXLO-XYOKQWHBSA-N 0 0 305.355 3.825 50 10 DHCARN Cc1cc(O)c(CNc2ccc(Br)cn2)cc1C ZINC000089570306 1032772285 /nfs/dbraw/zinc/77/22/85/1032772285.db2.gz UKQZVHNPQYAWIZ-UHFFFAOYSA-N 0 0 307.191 3.779 50 10 DHCARN Cc1ccccc1N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000012972219 1029946915 /nfs/dbraw/zinc/94/69/15/1029946915.db2.gz JCECVTRQIWPIIT-UKTHLTGXSA-N 0 0 301.392 3.994 50 10 DHCARN Cc1cc(C(=O)Cn2ccnc2C)c(C)n1-c1ccccc1C ZINC000095444427 185367045 /nfs/dbraw/zinc/36/70/45/185367045.db2.gz SZVJDJQYNJRVLL-UHFFFAOYSA-N 0 0 307.397 3.790 50 10 DHCARN Cc1ccc(C2=C/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)O2)c(C)c1 ZINC000000083438 180686946 /nfs/dbraw/zinc/68/69/46/180686946.db2.gz WUYCUDWZHVRNAI-WQLSENKSSA-N 0 0 311.293 3.786 50 10 DHCARN Cc1cc(=O)oc2c1ccc([O-])c2C[NH+](CC(C)C)CC(C)C ZINC000000140908 180706096 /nfs/dbraw/zinc/70/60/96/180706096.db2.gz NYWKKCSHKDEUOA-UHFFFAOYSA-N 0 0 317.429 3.921 50 10 aggregator,biogenic DHCARN O=C1/C(=C\c2ccccn2)SC(=S)N1c1ccc(F)cc1 ZINC000001788059 180896594 /nfs/dbraw/zinc/89/65/94/180896594.db2.gz ZNVLHRHFLIYZLO-UKTHLTGXSA-N 0 0 316.382 3.627 50 10 DHCARN COc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1 ZINC000004116964 181075429 /nfs/dbraw/zinc/07/54/29/181075429.db2.gz ZOHGISAEWAPCMH-UHFFFAOYSA-N 0 0 318.427 3.909 50 10 DHCARN Cc1ccc(N[C@@H]2SC(=S)N(c3ccccc3)C2=O)cc1 ZINC000004560342 181124733 /nfs/dbraw/zinc/12/47/33/181124733.db2.gz PCYDAWWLYHRWOW-CQSZACIVSA-N 0 0 314.435 3.798 50 10 DHCARN Cc1oc2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1-2 ZINC000004785917 181152770 /nfs/dbraw/zinc/15/27/70/181152770.db2.gz XEMFSKXFWNHKIS-UHFFFAOYSA-N 0 0 316.312 3.865 50 10 aggregator DHCARN Cc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])o3)C(=O)O2)cc1C ZINC000004917885 181173307 /nfs/dbraw/zinc/17/33/07/181173307.db2.gz RCBZOXUWMQBZKD-MDWZMJQESA-N 0 0 311.293 3.786 50 10 DHCARN COc1ccc(C2=C/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)cc1 ZINC000005073017 181201092 /nfs/dbraw/zinc/20/10/92/181201092.db2.gz GDXKSZFFEWOAOF-GXDHUFHOSA-N 0 0 323.304 3.585 50 10 DHCARN Cc1ccc(NC2=NC(=O)C(=Cc3cccn3C)S2)cc1C ZINC000005520389 181253245 /nfs/dbraw/zinc/25/32/45/181253245.db2.gz GHYZZNGAQPUIDR-XNTDXEJSSA-N 0 0 311.410 3.724 50 10 DHCARN CN(C)c1ccc(CN(Cc2ccco2)C(=O)c2ccco2)cc1 ZINC000006804317 181391797 /nfs/dbraw/zinc/39/17/97/181391797.db2.gz SJJUCZCACOFFSF-UHFFFAOYSA-N 0 0 324.380 3.781 50 10 DHCARN O=C1/C(=C\c2cccc(O)c2)SC(=S)N1c1ccccc1 ZINC000015011567 181982723 /nfs/dbraw/zinc/98/27/23/181982723.db2.gz ZFGGWTSPWIUVKH-GXDHUFHOSA-N 0 0 313.403 3.798 50 10 DHCARN Cc1[nH]c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2c1C ZINC000015732208 182014502 /nfs/dbraw/zinc/01/45/02/182014502.db2.gz QZIXPQUHTXZNIC-UHFFFAOYSA-N 0 0 321.424 3.781 50 10 DHCARN Cc1ccccc1-c1c(C)oc2c(ccc([O-])c2C[NH+](C)C)c1=O ZINC000019800589 182151468 /nfs/dbraw/zinc/15/14/68/182151468.db2.gz LDMJMINEKCWUMX-UHFFFAOYSA-N 0 0 323.392 3.844 50 10 biogenic DHCARN Cc1ccc(C=C2SC(Nc3ccc(F)cc3)=NC2=O)o1 ZINC000022171010 182311974 /nfs/dbraw/zinc/31/19/74/182311974.db2.gz FPQGFNHRCGWTTB-JYRVWZFOSA-N 0 0 302.330 3.810 50 10 DHCARN Cc1cc(/C=C2/SC(=N)NC2=O)c(C)n1-c1cccc(C)c1 ZINC000023128343 182349941 /nfs/dbraw/zinc/34/99/41/182349941.db2.gz GDUIILCWGFJHSY-OQLLNIDSSA-N 0 0 311.410 3.541 50 10 DHCARN COc1cc(NCc2cc(Cl)ccc2O)cc(OC)c1OC ZINC000040477081 183075235 /nfs/dbraw/zinc/07/52/35/183075235.db2.gz YQFUZRSCUCJWJA-UHFFFAOYSA-N 0 0 323.776 3.684 50 10 DHCARN CCCN(Cc1ccccc1O)C(=O)Cc1cccc(F)c1 ZINC000058179129 184084819 /nfs/dbraw/zinc/08/48/19/184084819.db2.gz ZGNVDMASRDFCRR-UHFFFAOYSA-N 0 0 301.361 3.513 50 10 DHCARN CCOC(=O)CCCSc1ncc(-c2ccccc2)n1C ZINC000058291529 184100835 /nfs/dbraw/zinc/10/08/35/184100835.db2.gz MALCTWPRFPJLLV-UHFFFAOYSA-N 0 0 304.415 3.523 50 10 DHCARN Cc1cccc(C(=O)NCc2ccc(N3CCCCC3)cc2)c1 ZINC000013647856 331545127 /nfs/dbraw/zinc/54/51/27/331545127.db2.gz WWLFWFOKBABBCV-UHFFFAOYSA-N 0 0 308.425 3.915 50 10 DHCARN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C)(C)C)c2)cc1 ZINC000000307686 563238924 /nfs/dbraw/zinc/23/89/24/563238924.db2.gz IMWDTDRVHSQDFT-UHFFFAOYSA-N 0 0 319.426 3.799 50 10 DHCARN Cc1ccc(C2=C/C(=C/c3ccccc3[N+](=O)[O-])C(=O)O2)cc1 ZINC000000432758 563253469 /nfs/dbraw/zinc/25/34/69/563253469.db2.gz UDGLYQDDVDDPMB-GDNBJRDFSA-N 0 0 307.305 3.885 50 10 DHCARN CCN1C(=O)/C(=C/c2cc(Cl)ccc2OC)SC1=S ZINC000001159608 563278361 /nfs/dbraw/zinc/27/83/61/563278361.db2.gz LSLNYDPQVPFHPR-XFFZJAGNSA-N 0 0 313.831 3.570 50 10 DHCARN O=C1/C(=C/c2cccs2)SC(=S)N1Cc1ccco1 ZINC000001216225 563279263 /nfs/dbraw/zinc/27/92/63/563279263.db2.gz XFWKDHAGVVPYJI-XFFZJAGNSA-N 0 0 307.421 3.743 50 10 DHCARN CCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)SC1=S ZINC000001244465 563280261 /nfs/dbraw/zinc/28/02/61/563280261.db2.gz AAPHNFJLVIIBFG-AHEVQNHNSA-N 0 0 317.435 3.615 50 10 DHCARN O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccc(F)cc1 ZINC000001761415 563295350 /nfs/dbraw/zinc/29/53/50/563295350.db2.gz CKIPTIMZPQPLCL-JYRVWZFOSA-N 0 0 316.382 3.627 50 10 DHCARN COc1ccc2ccccc2c1C=C1SC(=S)NC1=O ZINC000008166545 563344709 /nfs/dbraw/zinc/34/47/09/563344709.db2.gz YGHRMTBYJMUQLI-JYRVWZFOSA-N 0 0 301.392 3.749 50 10 DHCARN O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1 ZINC000010113473 563355274 /nfs/dbraw/zinc/35/52/74/563355274.db2.gz MURRLZAGMZYLQV-UHFFFAOYSA-N 0 0 314.816 3.870 50 10 DHCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1cccs1 ZINC000010113095 563355280 /nfs/dbraw/zinc/35/52/80/563355280.db2.gz QGTMUXNTMPRTJO-UHFFFAOYSA-N 0 0 300.427 3.668 50 10 DHCARN CSc1ccccc1C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000032722614 563385130 /nfs/dbraw/zinc/38/51/30/563385130.db2.gz DVSKOMSONQSJIQ-UHFFFAOYSA-N 0 0 314.454 3.747 50 10 DHCARN CN(C)c1ccc(CNC(=O)CCc2ccccc2Cl)cc1 ZINC000029704472 563435350 /nfs/dbraw/zinc/43/53/50/563435350.db2.gz FESWRUHWDUCTIU-UHFFFAOYSA-N 0 0 316.832 3.655 50 10 DHCARN CN1CCCc2cc(CNc3cnc4ccccc4n3)ccc21 ZINC000058555608 563479467 /nfs/dbraw/zinc/47/94/67/563479467.db2.gz MNKXCZWYTIYVDK-UHFFFAOYSA-N 0 0 304.397 3.624 50 10 DHCARN CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)SC1=S ZINC000100199224 563547584 /nfs/dbraw/zinc/54/75/84/563547584.db2.gz FKHRDSDKJXQOAR-QBFSEMIESA-N 0 0 322.480 3.668 50 10 DHCARN Cc1cc2n(n1)[C@@H](c1ccc(O)c(O)c1)Nc1c(C)cccc1-2 ZINC000000818094 563721334 /nfs/dbraw/zinc/72/13/34/563721334.db2.gz LODMNBKZYHGTAH-SFHVURJKSA-N 0 0 307.353 3.551 50 10 DHCARN CCN1c2ccc(C)cc2C=C/C1=C1/SC(=S)N(C)C1=O ZINC000001004809 563786973 /nfs/dbraw/zinc/78/69/73/563786973.db2.gz NYDMNSIEGOQRSZ-YPKPFQOOSA-N 0 0 316.451 3.550 50 10 DHCARN Nc1ccc(CC(=O)N2CCC[C@H](c3ccccc3)CC2)cc1 ZINC000225471481 563928434 /nfs/dbraw/zinc/92/84/34/563928434.db2.gz QGGGQURTELXKND-SFHVURJKSA-N 0 0 308.425 3.608 50 10 DHCARN Cc1ccc(-c2cnc(SCC(=O)c3ccc[nH]3)n2C)cc1 ZINC000008012863 563946067 /nfs/dbraw/zinc/94/60/67/563946067.db2.gz YIBYXVDLYMNZEI-UHFFFAOYSA-N 0 0 311.410 3.699 50 10 DHCARN O=C(Nc1ccc(N=Nc2ccccc2)cc1)N1CCOCC1 ZINC000097094349 568413530 /nfs/dbraw/zinc/41/35/30/568413530.db2.gz DWGZOPNZMWWDQR-UHFFFAOYSA-N 0 0 310.357 3.966 50 10 DHCARN COc1ccc(NC(=O)CSc2nccs2)cc1Cl ZINC000047241399 1023287791 /nfs/dbraw/zinc/28/77/91/1023287791.db2.gz FRPPIOYCFYIHJB-UHFFFAOYSA-N 0 0 314.819 3.536 50 10 DHCARN Cc1nc(C=C2SC(Nc3cccc(C)c3)=NC2=O)cs1 ZINC000007163913 1027735147 /nfs/dbraw/zinc/73/51/47/1027735147.db2.gz VFHXCXSFOSNKOK-QPEQYQDCSA-N 0 0 315.423 3.842 50 10 DHCARN C/C(=C1\C(C)=NN(c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000105879377 1033948912 /nfs/dbraw/zinc/94/89/12/1033948912.db2.gz HQXISOOANPVGKC-ATVHPVEESA-N 0 0 321.336 3.791 50 10 DHCARN O=C1N=C(NC2CCCCC2)SC1=Cc1ccc(F)c(F)c1 ZINC000096792891 185388572 /nfs/dbraw/zinc/38/85/72/185388572.db2.gz XJDSNJUYCOFPQG-NTEUORMPSA-N 0 0 322.380 3.857 50 10 DHCARN CCN(CC)c1ccc(CNc2ncn(C(C)(C)C)n2)cc1F ZINC000097143595 185415278 /nfs/dbraw/zinc/41/52/78/185415278.db2.gz NPBNTTFMOCYCSK-UHFFFAOYSA-N 0 0 319.428 3.631 50 10 DHCARN CCOc1cccc(CNc2ccc(NC(=O)CC)cc2)c1O ZINC000000612527 180828242 /nfs/dbraw/zinc/82/82/42/180828242.db2.gz IYRHPFBDGQMIOV-UHFFFAOYSA-N 0 0 314.385 3.752 50 10 DHCARN COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@H]21 ZINC000004450175 181109637 /nfs/dbraw/zinc/10/96/37/181109637.db2.gz MHUKBXYJDIIFCE-GDZNZVCISA-N 0 0 323.352 3.825 50 10 DHCARN Cc1[nH]c2ccccc2c1/C=C1/NC(=O)N(c2ccccc2)C1=O ZINC000004845739 181162522 /nfs/dbraw/zinc/16/25/22/181162522.db2.gz DKIVAOLSOCOKIP-GZTJUZNOSA-N 0 0 317.348 3.574 50 10 DHCARN CCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1O ZINC000004858412 181164692 /nfs/dbraw/zinc/16/46/92/181164692.db2.gz BJJDFFCVDXCRRC-ZDUSSCGKSA-N 0 0 300.383 3.541 50 10 DHCARN CCOc1ccc(NC=C2C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000005250298 181221975 /nfs/dbraw/zinc/22/19/75/181221975.db2.gz LVEWYBOBHFOMMV-AQTBWJFISA-N 0 0 321.380 3.804 50 10 DHCARN CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccccc1O ZINC000006556665 181354298 /nfs/dbraw/zinc/35/42/98/181354298.db2.gz OYEUAWADGAMQPS-RVDMUPIBSA-N 0 0 321.380 3.728 50 10 DHCARN CCCN1C(=O)/C(=C/c2ccc(OCC)cc2)SC1=S ZINC000009190105 181606161 /nfs/dbraw/zinc/60/61/61/181606161.db2.gz ZZSCRBOWVMPFOV-RAXLEYEMSA-N 0 0 307.440 3.697 50 10 DHCARN CC(C)Oc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1 ZINC000013757772 181890960 /nfs/dbraw/zinc/89/09/60/181890960.db2.gz VXCJFJSQEZQDEC-PTNGSMBKSA-N 0 0 316.426 3.540 50 10 DHCARN Cc1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)o1 ZINC000016677687 182057527 /nfs/dbraw/zinc/05/75/27/182057527.db2.gz DCPAPEJRAZJIAR-JYRVWZFOSA-N 0 0 317.391 3.699 50 10 DHCARN C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N)cc1 ZINC000019736819 182140559 /nfs/dbraw/zinc/14/05/59/182140559.db2.gz SCOZGMCVLCVKBB-ZDUSSCGKSA-N 0 0 312.413 3.972 50 10 DHCARN CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N)cc2)cc1 ZINC000019736800 182140803 /nfs/dbraw/zinc/14/08/03/182140803.db2.gz ASCJIEIWHQGCOU-UHFFFAOYSA-N 0 0 312.413 3.974 50 10 DHCARN Cc1c(C)c2cc(Cl)c([O-])c(C[NH+]3CCCCC3)c2oc1=O ZINC000020266795 182202159 /nfs/dbraw/zinc/20/21/59/182202159.db2.gz FNPUYOVZKMKXSP-UHFFFAOYSA-N 0 0 321.804 3.755 50 10 DHCARN CC[C@@H]1CCCC[N@@H+]1Cc1c(C)cc2oc(=O)cc(C)c2c1[O-] ZINC000020412205 182215115 /nfs/dbraw/zinc/21/51/15/182215115.db2.gz UEKOTCLFHBXMSZ-CQSZACIVSA-N 0 0 315.413 3.880 50 10 biogenic DHCARN CCCCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+](C)C ZINC000020332014 182208560 /nfs/dbraw/zinc/20/85/60/182208560.db2.gz VHRDZSZXCHXPTP-UHFFFAOYSA-N 0 0 309.793 3.556 50 10 DHCARN CC(=O)Oc1cccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)c1 ZINC000012730110 257268267 /nfs/dbraw/zinc/26/82/67/257268267.db2.gz XXNBKRYQTONCFG-LICLKQGHSA-N 0 0 320.344 3.902 50 10 DHCARN Cc1ccc(/C=C2/SC(N3CCC[C@H](C)C3)=NC2=O)cc1 ZINC000000457342 563257900 /nfs/dbraw/zinc/25/79/00/563257900.db2.gz ICZMQNSVTWJOFX-LERPTODRSA-N 0 0 300.427 3.697 50 10 DHCARN COc1ccccc1/C=C1\SC(N2CCCCCC2)=NC1=O ZINC000000088730 563215295 /nfs/dbraw/zinc/21/52/95/563215295.db2.gz ZVZQDPWCEYBBLY-QINSGFPZSA-N 0 0 316.426 3.542 50 10 DHCARN COc1ccc(N2CO[C@@H](C)c3nc4ccccc4n3C2)cc1 ZINC000000104430 563217656 /nfs/dbraw/zinc/21/76/56/563217656.db2.gz LAHMSTXFRLZJJE-ZDUSSCGKSA-N 0 0 309.369 3.558 50 10 DHCARN Oc1ccccc1C1=NN[C@@H](c2ccc(Br)cc2)C1 ZINC000000120720 563219991 /nfs/dbraw/zinc/21/99/91/563219991.db2.gz ARSOKDMOVPQBQS-CYBMUJFWSA-N 0 0 317.186 3.593 50 10 DHCARN CC[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2c(C)cc(=O)oc21 ZINC000000140935 563223506 /nfs/dbraw/zinc/22/35/06/563223506.db2.gz AWCCWCDWIYNGFG-ZDUSSCGKSA-N 0 0 301.386 3.572 50 10 biogenic DHCARN Cc1cc(C)c2c(N)c(C(=O)OCc3ccccc3)sc2n1 ZINC000000187349 563229069 /nfs/dbraw/zinc/22/90/69/563229069.db2.gz PPJRMTXKOACNLQ-UHFFFAOYSA-N 0 0 312.394 3.852 50 10 DHCARN Cc1cc(C)c2nc(NC3=NC(C)(C)C=C(C)N3)nc(C)c2c1 ZINC000000267825 563234917 /nfs/dbraw/zinc/23/49/17/563234917.db2.gz NXZXRPKKYIPBNO-UHFFFAOYSA-N 0 0 309.417 3.609 50 10 DHCARN Cc1cccc(NC2=NC(=O)C(=Cc3cccc(O)c3)S2)c1 ZINC000000442979 563254418 /nfs/dbraw/zinc/25/44/18/563254418.db2.gz YLORRPPQCQUEQV-GDNBJRDFSA-N 0 0 310.378 3.783 50 10 DHCARN COc1ccccc1Nc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000000573290 563267768 /nfs/dbraw/zinc/26/77/68/563267768.db2.gz YTMMUBJPDWUYOG-UHFFFAOYSA-N 0 0 314.366 3.974 50 10 DHCARN [O-]c1ccc2[nH]c(-c3ccccc3)nc2c1C[NH+]1CCCCC1 ZINC000001260963 563280821 /nfs/dbraw/zinc/28/08/21/563280821.db2.gz FVHKIGHCUWTXCC-UHFFFAOYSA-N 0 0 307.397 3.921 50 10 DHCARN Cn1cccc1C=C1SC(Nc2cccc(Cl)c2)=NC1=O ZINC000002414763 563332566 /nfs/dbraw/zinc/33/25/66/563332566.db2.gz WYJBJRVTVSTWCN-UKTHLTGXSA-N 0 0 317.801 3.761 50 10 DHCARN CCCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000002674218 563337803 /nfs/dbraw/zinc/33/78/03/563337803.db2.gz RVFBOSBMENJCLI-JLHYYAGUSA-N 0 0 307.440 3.697 50 10 DHCARN Cc1ccccc1N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000013547364 563383544 /nfs/dbraw/zinc/38/35/44/563383544.db2.gz JCECVTRQIWPIIT-LCYFTJDESA-N 0 0 301.392 3.994 50 10 DHCARN CC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccc(Cl)cc1 ZINC000000481203 563644179 /nfs/dbraw/zinc/64/41/79/563644179.db2.gz KIWCTSOQYFKCKB-KRWDZBQOSA-N 0 0 314.772 3.743 50 10 DHCARN CC(C)Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000604405551 563719004 /nfs/dbraw/zinc/71/90/04/563719004.db2.gz QBDADIZHBCNKHH-UHFFFAOYSA-N 0 0 303.361 3.869 50 10 DHCARN Cc1cc2n(n1)[C@@H](c1ccc(O)cc1O)Nc1c(C)cccc1-2 ZINC000000818096 563721307 /nfs/dbraw/zinc/72/13/07/563721307.db2.gz XZMUBUVAESNSBA-SFHVURJKSA-N 0 0 307.353 3.551 50 10 DHCARN Cc1c2ccccc2oc1C(=O)NCc1ccc(N(C)C)cc1 ZINC000012533990 563798504 /nfs/dbraw/zinc/79/85/04/563798504.db2.gz NRUPNXNYXUUISW-UHFFFAOYSA-N 0 0 308.381 3.737 50 10 DHCARN Cc1noc(C)c1CN1CCCc2cc(OC(F)F)ccc21 ZINC000065597021 563906233 /nfs/dbraw/zinc/90/62/33/563906233.db2.gz PVFAUCFDFUHKSG-UHFFFAOYSA-N 0 0 308.328 3.846 50 10 DHCARN CC[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1)c1ccccc1O ZINC000089947916 563912610 /nfs/dbraw/zinc/91/26/10/563912610.db2.gz GJROKUHUZCAWPH-IKGGRYGDSA-N 0 0 313.372 3.902 50 10 DHCARN Nc1nc(Cc2ccccc2)nc(N)c1N=Nc1ccccc1 ZINC000252623628 563919085 /nfs/dbraw/zinc/91/90/85/563919085.db2.gz OVQCZGRJLLMYIO-UHFFFAOYSA-N 0 0 304.357 3.647 50 10 DHCARN CC(C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(N)cc1 ZINC000225444053 563928220 /nfs/dbraw/zinc/92/82/20/563928220.db2.gz UUGWRTBTISHZIO-UHFFFAOYSA-N 0 0 316.832 3.902 50 10 DHCARN COc1cc(C)ccc1NC=C1C(C)=NN(c2ccccc2)C1=O ZINC000009011872 563951961 /nfs/dbraw/zinc/95/19/61/563951961.db2.gz FETDBYYKQPCITI-VBKFSLOCSA-N 0 0 321.380 3.722 50 10 DHCARN Cc1nc(C=C2SC(Nc3cccc(C)c3)=NC2=O)cs1 ZINC000096663267 185385288 /nfs/dbraw/zinc/38/52/88/185385288.db2.gz VFHXCXSFOSNKOK-NTUHNPAUSA-N 0 0 315.423 3.842 50 10 DHCARN Cc1ccc([N+](=O)[O-])cc1/C=C1\C=C(c2ccccc2)OC1=O ZINC000000064229 180681536 /nfs/dbraw/zinc/68/15/36/180681536.db2.gz UJQXCNAEMLOKBJ-OQLLNIDSSA-N 0 0 307.305 3.885 50 10 DHCARN CCCc1nc2sc(C(=O)OCC)c(N)c2c2c1CCCC2 ZINC000000499222 180808370 /nfs/dbraw/zinc/80/83/70/180808370.db2.gz SBDUHXVQJBTYGG-UHFFFAOYSA-N 0 0 318.442 3.887 50 10 DHCARN Cc1nc(N)sc1-c1csc(NCCc2ccccc2)n1 ZINC000000813420 180834751 /nfs/dbraw/zinc/83/47/51/180834751.db2.gz HBXVFAQBZKAENO-UHFFFAOYSA-N 0 0 316.455 3.812 50 10 DHCARN O=C1/C(=C/c2ccco2)SC(=S)N1c1cccc(F)c1 ZINC000000970591 180838854 /nfs/dbraw/zinc/83/88/54/180838854.db2.gz QDEBEOKUWAGXNV-WQLSENKSSA-N 0 0 305.355 3.825 50 10 DHCARN CCCCC(=O)N[C@@H](c1ccco1)c1ccc2cccnc2c1O ZINC000003894219 181053499 /nfs/dbraw/zinc/05/34/99/181053499.db2.gz JPENBUANEGLVKN-GOSISDBHSA-N 0 0 324.380 3.929 50 10 DHCARN Cn1cc(/C=C/c2nc3ccccc3c(=O)n2C)c2ccccc21 ZINC000003894043 181053738 /nfs/dbraw/zinc/05/37/38/181053738.db2.gz YJAPKKCZHULBAA-VAWYXSNFSA-N 0 0 315.376 3.596 50 10 DHCARN Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000004054602 181067378 /nfs/dbraw/zinc/06/73/78/181067378.db2.gz GCEQIELWSLUIFL-UHFFFAOYSA-N 0 0 312.247 3.747 50 10 DHCARN CN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S ZINC000004579113 181126681 /nfs/dbraw/zinc/12/66/81/181126681.db2.gz WSZZFCCDQMIZNK-RUDMXATFSA-N 0 0 304.223 3.824 50 10 DHCARN COc1ccc(OC)c(/C=C2/C(C)=NN(c3ccccc3)C2=O)c1 ZINC000013475788 181853907 /nfs/dbraw/zinc/85/39/07/181853907.db2.gz FWTDLYKEXGDOTC-ATVHPVEESA-N 0 0 322.364 3.510 50 10 DHCARN COc1ccc(/C=C2/C=C(c3ccccc3)OC2=O)c(OC)c1 ZINC000020076202 182185254 /nfs/dbraw/zinc/18/52/54/182185254.db2.gz CAWORDKXNAEUOJ-GDNBJRDFSA-N 0 0 308.333 3.685 50 10 DHCARN CCOc1ccccc1C=C1SC(NC2CCCC2)=NC1=O ZINC000020987389 182257660 /nfs/dbraw/zinc/25/76/60/182257660.db2.gz PCPXKQSBWRUMIO-PTNGSMBKSA-N 0 0 316.426 3.588 50 10 DHCARN COc1ccc(OC)c(/C=C2/C=C(c3ccccc3)OC2=O)c1 ZINC000022023083 182304360 /nfs/dbraw/zinc/30/43/60/182304360.db2.gz FXVFMUTWBISRFZ-GDNBJRDFSA-N 0 0 308.333 3.685 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000100147880 193795615 /nfs/dbraw/zinc/79/56/15/193795615.db2.gz LEHBBKDPFOOCST-NTEUORMPSA-N 0 0 312.756 3.852 50 10 DHCARN COc1ccc(NC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1 ZINC000030585733 182593355 /nfs/dbraw/zinc/59/33/55/182593355.db2.gz MZCQVFBKJGDDHC-UHFFFAOYSA-N 0 0 321.380 3.750 50 10 DHCARN CCC(=O)C[C@H](c1ccccc1)C1C(=O)c2ccccc2C1=O ZINC000100739161 193804003 /nfs/dbraw/zinc/80/40/03/193804003.db2.gz USIUKWAPLPEETC-QGZVFWFLSA-N 0 0 306.361 3.835 50 10 DHCARN C[C@@H](Sc1nccs1)C(=O)Nc1cccc2ncccc21 ZINC000052914422 183880385 /nfs/dbraw/zinc/88/03/85/183880385.db2.gz OEBMKGHXHDAPIX-SNVBAGLBSA-N 0 0 315.423 3.811 50 10 DHCARN Cc1c(NC(=O)Cc2ccc(N)cc2)cccc1C(F)(F)F ZINC000237624850 257238431 /nfs/dbraw/zinc/23/84/31/257238431.db2.gz SHBKSTLRUUPXLX-UHFFFAOYSA-N 0 0 308.303 3.777 50 10 DHCARN Cc1c2cccc(C)c2n(C)c1C(=O)N(C)Cc1cscn1 ZINC000426477320 257249580 /nfs/dbraw/zinc/24/95/80/257249580.db2.gz CGEQCBUOUWFCMZ-UHFFFAOYSA-N 0 0 313.426 3.524 50 10 DHCARN CN(C)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000008707955 331508510 /nfs/dbraw/zinc/50/85/10/331508510.db2.gz OIEBJCUDOQSAAX-UHFFFAOYSA-N 0 0 322.330 3.701 50 10 DHCARN C[C@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1 ZINC000000056474 563212106 /nfs/dbraw/zinc/21/21/06/563212106.db2.gz HCZKYJDFEPMADG-VXGBXAGGSA-N 0 0 302.370 3.566 50 10 biogenic,in-man DHCARN Cn1cnc2cc(NCc3ccc(Br)cc3)ccc21 ZINC000000103895 563217349 /nfs/dbraw/zinc/21/73/49/563217349.db2.gz PHLQCNNYBOPXQJ-UHFFFAOYSA-N 0 0 316.202 3.948 50 10 DHCARN COc1ccccc1[C@@H](NC(C)=O)c1c(O)ccc2ccccc21 ZINC000000245350 563233304 /nfs/dbraw/zinc/23/33/04/563233304.db2.gz ZYHJJJSGBCPPRP-HXUWFJFHSA-N 0 0 321.376 3.780 50 10 DHCARN CC1=NN(Cc2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000000259977 563234017 /nfs/dbraw/zinc/23/40/17/563234017.db2.gz TUQIXKOXPUYACG-CPNJWEJPSA-N 0 0 319.408 3.554 50 10 DHCARN Cc1cc2n(n1)[C@@H](c1cccc(O)c1O)Nc1c(C)cccc1-2 ZINC000000382404 563247765 /nfs/dbraw/zinc/24/77/65/563247765.db2.gz ABYCEAJCZRBCBO-SFHVURJKSA-N 0 0 307.353 3.551 50 10 DHCARN CCCCCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000002572998 563309637 /nfs/dbraw/zinc/30/96/37/563309637.db2.gz PVTMCEXSFQBUFM-RAXLEYEMSA-N 0 0 307.440 3.784 50 10 DHCARN Cc1ccc(C)n1-c1ccc(I)cc1F ZINC000012336437 563366057 /nfs/dbraw/zinc/36/60/57/563366057.db2.gz WGVPUAKFQLQUKW-UHFFFAOYSA-N 0 0 315.129 3.838 50 10 DHCARN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccn1)[C@H]1CC=C[C@@H]21 ZINC000013471381 563381944 /nfs/dbraw/zinc/38/19/44/563381944.db2.gz YHPMYMRNRYNJQI-IGCXYCKISA-N 0 0 323.352 3.825 50 10 DHCARN CCCOc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1 ZINC000013751901 563389016 /nfs/dbraw/zinc/38/90/16/563389016.db2.gz CQNXQTDTMUQRDD-QINSGFPZSA-N 0 0 316.426 3.542 50 10 DHCARN COC[C@@H](C)NC(=O)c1cc(-n2c(C)ccc2C)ccc1Cl ZINC000025381248 563422747 /nfs/dbraw/zinc/42/27/47/563422747.db2.gz LPQVDJXEKRUJQR-LLVKDONJSA-N 0 0 320.820 3.512 50 10 DHCARN CC(=O)Oc1c2ccccc2cc2c1C(=O)[C@@H]1CC=CC[C@@H]1C2=O ZINC000095918528 563530496 /nfs/dbraw/zinc/53/04/96/563530496.db2.gz MOFRCUCDVHHAIN-LSDHHAIUSA-N 0 0 320.344 3.727 50 10 DHCARN O=C1N=C(NC2CCCCC2)SC1=Cc1ccc(F)c(F)c1 ZINC000008322950 563721063 /nfs/dbraw/zinc/72/10/63/563721063.db2.gz XJDSNJUYCOFPQG-ZROIWOOFSA-N 0 0 322.380 3.857 50 10 DHCARN COc1ccc2c(c1)CCCN2Cc1nc(-c2ccccc2)no1 ZINC000012564997 563801553 /nfs/dbraw/zinc/80/15/53/563801553.db2.gz DSBFFYUNCNYUAG-UHFFFAOYSA-N 0 0 321.380 3.698 50 10 DHCARN Cc1ccccc1N1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000001238009 563809458 /nfs/dbraw/zinc/80/94/58/563809458.db2.gz UIDNFTZJUYDIIZ-UVTDQMKNSA-N 0 0 312.419 3.796 50 10 DHCARN CN(Cc1ccccc1O)C(=O)c1cccn1Cc1ccccc1 ZINC000089363624 563884997 /nfs/dbraw/zinc/88/49/97/563884997.db2.gz QCTFFFIGJMTPJP-UHFFFAOYSA-N 0 0 320.392 3.514 50 10 DHCARN CC(=O)N1N=C(c2cccc(Cl)c2)C[C@H]1c1ccccc1O ZINC000170620262 563908559 /nfs/dbraw/zinc/90/85/59/563908559.db2.gz JGQLNJAJMLKPKM-INIZCTEOSA-N 0 0 314.772 3.743 50 10 DHCARN O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(Cl)s1 ZINC000096346676 563936464 /nfs/dbraw/zinc/93/64/64/563936464.db2.gz VATXULREZWTICZ-CSKARUKUSA-N 0 0 312.847 3.858 50 10 DHCARN COc1ccc(N2CCN(C(=S)C3CCCCC3)CC2)cc1 ZINC000003348935 563943671 /nfs/dbraw/zinc/94/36/71/563943671.db2.gz HEBKWHAWJZQGLD-UHFFFAOYSA-N 0 0 318.486 3.725 50 10 DHCARN O=C1c2cccc(F)c2C(=O)c2c1cccc2N1CCCCC1 ZINC000004140686 563945347 /nfs/dbraw/zinc/94/53/47/563945347.db2.gz OYDRMHZBXRIUGS-UHFFFAOYSA-N 0 0 309.340 3.591 50 10 DHCARN Cc1cc(C(=O)NCc2ccncc2)c(C)n1-c1ccc(F)cc1 ZINC000007987324 563945869 /nfs/dbraw/zinc/94/58/69/563945869.db2.gz PYUIQTRUIWSYNK-UHFFFAOYSA-N 0 0 323.371 3.558 50 10 DHCARN C/C(=C1/C(C)=NN(c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000005603612 1032844523 /nfs/dbraw/zinc/84/45/23/1032844523.db2.gz HQXISOOANPVGKC-SFQUDFHCSA-N 0 0 321.336 3.791 50 10 DHCARN CCOc1cccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)c1O ZINC000007886034 1022947861 /nfs/dbraw/zinc/94/78/61/1022947861.db2.gz QSHCCNLOXQWHJV-SFHVURJKSA-N 0 0 324.380 3.520 50 10 DHCARN Cc1cn2c(/C=C3/c4ccccc4N(C)C3=O)c(C)nc2s1 ZINC000008719588 1028216080 /nfs/dbraw/zinc/21/60/80/1028216080.db2.gz MTEYENIQDHFBTE-JYRVWZFOSA-N 0 0 309.394 3.530 50 10 DHCARN Cc1cn2c(/C=C\C(=O)N3CCc4ccccc43)c(C)nc2s1 ZINC000096926620 185391940 /nfs/dbraw/zinc/39/19/40/185391940.db2.gz YWHSKDAKQPJLEW-FPLPWBNLSA-N 0 0 323.421 3.615 50 10 DHCARN CNc1ccc(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)cc1 ZINC000095470935 185372616 /nfs/dbraw/zinc/37/26/16/185372616.db2.gz GCLNXTRXKOMYTL-PDGQHHTCSA-N 0 0 320.396 3.755 50 10 DHCARN CCN(Cc1ccc(N(C)C)cc1)C(=O)CCSCC(C)C ZINC000072280545 191101849 /nfs/dbraw/zinc/10/18/49/191101849.db2.gz QXMGSCMNOJFHGE-UHFFFAOYSA-N 0 0 322.518 3.880 50 10 DHCARN CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000000071282 180684072 /nfs/dbraw/zinc/68/40/72/180684072.db2.gz BIRNYNDGPHXWQJ-PDGQHHTCSA-N 0 0 323.371 3.698 50 10 DHCARN O=C1c2ccccc2C(=O)C12O[C@H]2c1ccc(Cl)cc1Cl ZINC000000502198 180808571 /nfs/dbraw/zinc/80/85/71/180808571.db2.gz YQNVTWRFEXZXPQ-HNNXBMFYSA-N 0 0 319.143 3.883 50 10 DHCARN O=C1/C(=C/c2cccs2)SC(=S)N1c1ccc(O)cc1 ZINC000001002955 180840584 /nfs/dbraw/zinc/84/05/84/180840584.db2.gz LORXXJYPYYZHRJ-WQLSENKSSA-N 0 0 319.432 3.860 50 10 DHCARN CCCCC(=O)N[C@H](c1ccco1)c1ccc2cccnc2c1O ZINC000003894218 181053803 /nfs/dbraw/zinc/05/38/03/181053803.db2.gz JPENBUANEGLVKN-SFHVURJKSA-N 0 0 324.380 3.929 50 10 DHCARN CCCc1cc(=O)oc2c(C)c([O-])c(C[NH+]3CCCCC3)cc12 ZINC000005046936 181196221 /nfs/dbraw/zinc/19/62/21/181196221.db2.gz RIHIRGREKWFSBY-UHFFFAOYSA-N 0 0 315.413 3.745 50 10 DHCARN COc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1 ZINC000005073227 181201042 /nfs/dbraw/zinc/20/10/42/181201042.db2.gz KTGJQVUDYIVYNM-GXDHUFHOSA-N 0 0 323.304 3.585 50 10 DHCARN CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1cccc(Cl)c1 ZINC000005726159 181277187 /nfs/dbraw/zinc/27/71/87/181277187.db2.gz BOEACIFSAZZRLL-MRXNPFEDSA-N 0 0 314.772 3.743 50 10 DHCARN Cn1cccc1/C=C1\SC(=S)N(c2ccc(F)cc2)C1=O ZINC000013778997 181895182 /nfs/dbraw/zinc/89/51/82/181895182.db2.gz CRXOJRNQJIRQAN-LCYFTJDESA-N 0 0 318.398 3.570 50 10 DHCARN CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000016887577 182062549 /nfs/dbraw/zinc/06/25/49/182062549.db2.gz SJMILXQGXLBHGQ-AQTBWJFISA-N 0 0 306.365 3.891 50 10 DHCARN Cc1c(C)c2cc(Cl)c([O-])c(C[NH2+]C3CCCC3)c2oc1=O ZINC000020573628 182233893 /nfs/dbraw/zinc/23/38/93/182233893.db2.gz KPTJWQHQOZUUCW-UHFFFAOYSA-N 0 0 321.804 3.801 50 10 DHCARN COc1cccc(NCc2cc(Br)ccc2O)c1 ZINC000040477089 183074901 /nfs/dbraw/zinc/07/49/01/183074901.db2.gz HRVYUWPZKSGSFO-UHFFFAOYSA-N 0 0 308.175 3.775 50 10 DHCARN Cc1ccc(C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000029956463 134675018 /nfs/dbraw/zinc/67/50/18/134675018.db2.gz AUMLCVMCAJZECK-UHFFFAOYSA-N 0 0 323.440 3.653 50 10 DHCARN Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1 ZINC000000038235 563211329 /nfs/dbraw/zinc/21/13/29/563211329.db2.gz JUWDSDKJBMFLHE-UHFFFAOYSA-N 0 0 300.377 3.512 50 10 in-vitro DHCARN O=C1OC2(CCCCC2)OC(=O)C1=Cc1cccc2ccccc12 ZINC000000241972 563232917 /nfs/dbraw/zinc/23/29/17/563232917.db2.gz HCZSPKGQHOGVDF-UHFFFAOYSA-N 0 0 322.360 3.984 50 10 DHCARN c1ccc(CSc2nnc3c(n2)OC=Nc2ccccc2-3)cc1 ZINC000000471348 563260579 /nfs/dbraw/zinc/26/05/79/563260579.db2.gz XVHCTDBEPGSYFT-UHFFFAOYSA-N 0 0 320.377 3.883 50 10 DHCARN CC(C)(C)c1ccc(SC=C2C(=O)OC(C)(C)OC2=O)cc1 ZINC000001404304 563282715 /nfs/dbraw/zinc/28/27/15/563282715.db2.gz RTYOVRXGHCYYCG-UHFFFAOYSA-N 0 0 320.410 3.796 50 10 DHCARN CCOc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1 ZINC000013114204 563378297 /nfs/dbraw/zinc/37/82/97/563378297.db2.gz ZGGPYLWPUSNHOU-QINSGFPZSA-N 0 0 316.426 3.542 50 10 DHCARN COc1ccc(/C(C)=C2\C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000013881519 563391553 /nfs/dbraw/zinc/39/15/53/563391553.db2.gz SXNUSBFIUZRCSL-QGOAFFKASA-N 0 0 306.365 3.891 50 10 DHCARN Cc1cc(C(=O)NCc2ccco2)c(C)n1-c1ccccc1F ZINC000032906141 563410696 /nfs/dbraw/zinc/41/06/96/563410696.db2.gz JVEPPNGMXIQVIX-UHFFFAOYSA-N 0 0 312.344 3.756 50 10 DHCARN CCOc1ccc(CNc2ccc3c(c2)ncn3C)cc1OC ZINC000004624595 563477988 /nfs/dbraw/zinc/47/79/88/563477988.db2.gz OQNRWEDKUSXTKD-UHFFFAOYSA-N 0 0 311.385 3.593 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc2ccccc2[nH]1 ZINC000100147939 563565812 /nfs/dbraw/zinc/56/58/12/563565812.db2.gz ZEVODMSURGSTIP-SFQUDFHCSA-N 0 0 301.349 3.974 50 10 DHCARN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1C=O ZINC000100149363 563565854 /nfs/dbraw/zinc/56/58/54/563565854.db2.gz SAUBAQDVRZWSSP-QPJJXVBHSA-N 0 0 305.548 3.811 50 10 DHCARN CCOC(=O)c1sc2nc(C(C)C)c3c(c2c1N)CCC3 ZINC000000520990 563664124 /nfs/dbraw/zinc/66/41/24/563664124.db2.gz KDROOZVOLAYLFO-UHFFFAOYSA-N 0 0 304.415 3.667 50 10 DHCARN CCCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001806821 563879142 /nfs/dbraw/zinc/87/91/42/563879142.db2.gz BCCDAQSERWUFRY-XFXZXTDPSA-N 0 0 322.411 3.596 50 10 DHCARN Cc1c(N=Nc2ccc(N)cc2C)c(=O)n(-c2ccccc2)n1C ZINC000252609308 563917790 /nfs/dbraw/zinc/91/77/90/563917790.db2.gz HRELIOJXTHLJEH-UHFFFAOYSA-N 0 0 321.384 3.790 50 10 DHCARN Cn1cccc1C=C1SC(Nc2ccc(Cl)cc2)=NC1=O ZINC000002402985 563927903 /nfs/dbraw/zinc/92/79/03/563927903.db2.gz HJBCFFKWTPRMHC-UKTHLTGXSA-N 0 0 317.801 3.761 50 10 DHCARN Cc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)cc1 ZINC000012625403 563928741 /nfs/dbraw/zinc/92/87/41/563928741.db2.gz ROKQKIDRUDIHEA-ZROIWOOFSA-N 0 0 312.419 3.796 50 10 DHCARN CC(C)(C)C[C@@H](NC(=O)Cc1ccc(N)cc1)c1cccnc1 ZINC000670453443 563944582 /nfs/dbraw/zinc/94/45/82/563944582.db2.gz MJUWPWVOFBLSQF-QGZVFWFLSA-N 0 0 311.429 3.500 50 10 DHCARN CN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S ZINC000001193125 568420411 /nfs/dbraw/zinc/42/04/11/568420411.db2.gz JVXYFDJBHTVHKL-JYRVWZFOSA-N 0 0 319.382 3.917 50 10 DHCARN O=C1c2ccccc2N[C@H](c2cc(Cl)ccc2O)N1C1CC1 ZINC000007886332 1022947493 /nfs/dbraw/zinc/94/74/93/1022947493.db2.gz IVLPPDQWRVXKAS-INIZCTEOSA-N 0 0 314.772 3.775 50 10 DHCARN Cc1ccsc1C=C1SC(NC2CCCCC2)=NC1=O ZINC000007209211 1027749762 /nfs/dbraw/zinc/74/97/62/1027749762.db2.gz KTAFFHLLOJAJFY-LCYFTJDESA-N 0 0 306.456 3.949 50 10 DHCARN COc1ccc2ccccc2c1/C=C1\SC(=S)N(C)C1=O ZINC000000974743 180838775 /nfs/dbraw/zinc/83/87/75/180838775.db2.gz ZZQOYIHZYZAJLR-ZROIWOOFSA-N 0 0 315.419 3.679 50 10 DHCARN Cc1nc(N)sc1-c1csc(Nc2cc(C)ccn2)n1 ZINC000004139498 181078256 /nfs/dbraw/zinc/07/82/56/181078256.db2.gz LKUOGBRIACCPTF-UHFFFAOYSA-N 0 0 303.416 3.604 50 10 DHCARN CCOc1ccc(/N=N/c2c(N)nn3c2nc(C)cc3C)cc1 ZINC000004666086 181133967 /nfs/dbraw/zinc/13/39/67/181133967.db2.gz ODCBVIGYVMMFFE-FMQUCBEESA-N 0 0 310.361 3.742 50 10 DHCARN COc1ccc(NC=C2C(C)=NN(c3ccc(C)cc3)C2=O)cc1 ZINC000005363107 181234280 /nfs/dbraw/zinc/23/42/80/181234280.db2.gz XIIQXIHMOPFYOV-PDGQHHTCSA-N 0 0 321.380 3.722 50 10 DHCARN CN1C(=O)/C(=C\c2cccc(Cl)c2Cl)SC1=S ZINC000005913603 181295873 /nfs/dbraw/zinc/29/58/73/181295873.db2.gz MPYAIWUBRAACFI-VMPITWQZSA-N 0 0 304.223 3.824 50 10 DHCARN CC[C@H]1CCCC[N@@H+]1Cc1c(C)cc2oc(=O)cc(C)c2c1[O-] ZINC000020412207 182214796 /nfs/dbraw/zinc/21/47/96/182214796.db2.gz UEKOTCLFHBXMSZ-AWEZNQCLSA-N 0 0 315.413 3.880 50 10 biogenic DHCARN COc1ccc(OC)c(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c1 ZINC000022033800 182305886 /nfs/dbraw/zinc/30/58/86/182305886.db2.gz IFRUTIWJBPIFHF-YBEGLDIGSA-N 0 0 322.360 3.994 50 10 DHCARN O=C1/C(=C/c2cccc(O)c2)SC(=S)N1C1CCCCC1 ZINC000023410554 182360298 /nfs/dbraw/zinc/36/02/98/182360298.db2.gz KFLMWXXXDWJDCL-UVTDQMKNSA-N 0 0 319.451 3.926 50 10 DHCARN Cc1cc(C(=O)COC(=O)C2CC2)c(C)n1-c1ccccc1C ZINC000060825934 184156078 /nfs/dbraw/zinc/15/60/78/184156078.db2.gz VZTICIJWMZFXML-UHFFFAOYSA-N 0 0 311.381 3.538 50 10 DHCARN COc1cccc(CN(C)Cc2csc(C(C)C)n2)c1O ZINC000065530049 184361153 /nfs/dbraw/zinc/36/11/53/184361153.db2.gz INYOPVFIQDLHKS-UHFFFAOYSA-N 0 0 306.431 3.613 50 10 DHCARN CCCN(Cc1ccccc1O)C(=O)Nc1ccccc1OC ZINC000065584749 184368723 /nfs/dbraw/zinc/36/87/23/184368723.db2.gz QMCIXXLXPUPUMB-UHFFFAOYSA-N 0 0 314.385 3.845 50 10 DHCARN CCCc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCC(C)CC1 ZINC000000237775 563232022 /nfs/dbraw/zinc/23/20/22/563232022.db2.gz PANCKZJEALLJOI-UHFFFAOYSA-N 0 0 315.413 3.683 50 10 DHCARN O=C1/C(=C/c2ccco2)SC(=S)N1Cc1ccccc1 ZINC000001082407 563277201 /nfs/dbraw/zinc/27/72/01/563277201.db2.gz AWTLVOFTBSNDPK-LCYFTJDESA-N 0 0 301.392 3.681 50 10 DHCARN O=C1/C(=C/C=C/c2ccco2)SC(=S)N1Cc1ccco1 ZINC000001147441 563277789 /nfs/dbraw/zinc/27/77/89/563277789.db2.gz GMDWICZEBUVQOV-LJFOGHRTSA-N 0 0 317.391 3.830 50 10 DHCARN Cc1cccc(N2C(=O)/C(=C/c3ccco3)SC2=S)c1 ZINC000001159433 563278563 /nfs/dbraw/zinc/27/85/63/563278563.db2.gz YMYMLDSHQNRXOC-LCYFTJDESA-N 0 0 301.392 3.994 50 10 DHCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1ccccc1F ZINC000010113092 563355265 /nfs/dbraw/zinc/35/52/65/563355265.db2.gz DJSSBMILXPTLLS-UHFFFAOYSA-N 0 0 312.388 3.746 50 10 DHCARN CN(Cc1nccs1)Cc1cc(-c2ccccn2)ccc1O ZINC000014995939 563405507 /nfs/dbraw/zinc/40/55/07/563405507.db2.gz PTVUZMOPQVHBEV-UHFFFAOYSA-N 0 0 311.410 3.543 50 10 DHCARN CCC[N@H+](Cc1cccc(F)c1[O-])Cc1ccccc1OC ZINC000055414076 563475723 /nfs/dbraw/zinc/47/57/23/563475723.db2.gz QRXIYCGHEIWFFR-UHFFFAOYSA-N 0 0 303.377 3.952 50 10 DHCARN Cc1c([O-])c(C[NH+](C)C)cc2c(-c3ccccc3)cc(=O)oc12 ZINC000000116903 563570735 /nfs/dbraw/zinc/57/07/35/563570735.db2.gz BOCRAGMDMVAGKR-UHFFFAOYSA-N 0 0 309.365 3.536 50 10 DHCARN Cn1c(-c2ccccc2)cnc1SCC(=O)Nc1ccccc1 ZINC000000420661 563611686 /nfs/dbraw/zinc/61/16/86/563611686.db2.gz OSDYQLZNSWDJNU-UHFFFAOYSA-N 0 0 323.421 3.818 50 10 DHCARN CCOc1cccc([C@H]2Nc3ccccc3-c3cc(C)nn32)c1O ZINC000000817698 563720760 /nfs/dbraw/zinc/72/07/60/563720760.db2.gz FCCGRUGCOHOBTH-IBGZPJMESA-N 0 0 321.380 3.935 50 10 DHCARN CC[C@H](NC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1)c1ccccc1O ZINC000089947914 563912578 /nfs/dbraw/zinc/91/25/78/563912578.db2.gz GJROKUHUZCAWPH-ZACQAIPSSA-N 0 0 313.372 3.902 50 10 DHCARN O=C1/C(=C/c2ccccn2)SC(=S)N1c1ccccc1F ZINC000002259909 563920742 /nfs/dbraw/zinc/92/07/42/563920742.db2.gz DWGXRIGNCHTMMW-LCYFTJDESA-N 0 0 316.382 3.627 50 10 DHCARN Cc1ccc(N2C(=O)/C(=C/c3cccn3C)SC2=S)cc1 ZINC000002434718 563928451 /nfs/dbraw/zinc/92/84/51/563928451.db2.gz LZSDQOWOJTXTGO-UVTDQMKNSA-N 0 0 314.435 3.739 50 10 DHCARN C[C@H]1C[C@H](c2cccc(F)c2)N(C(=O)Cc2ccc(N)cc2)C1 ZINC000225473037 563928558 /nfs/dbraw/zinc/92/85/58/563928558.db2.gz UNLKZYLDNGCCAT-SCLBCKFNSA-N 0 0 312.388 3.560 50 10 DHCARN O=C1N[C@H](c2ccc(N3CCCCCC3)cc2)Nc2ccccc21 ZINC000009471199 563956214 /nfs/dbraw/zinc/95/62/14/563956214.db2.gz VIDCKLDHEVHEDL-LJQANCHMSA-N 0 0 321.424 3.921 50 10 DHCARN CC(C)Oc1ccccc1/C=C1/SC(N2CCCC2)=NC1=O ZINC000000531074 1022058061 /nfs/dbraw/zinc/05/80/61/1022058061.db2.gz MMKKHUOAARANLH-RVDMUPIBSA-N 0 0 316.426 3.540 50 10 DHCARN O=C1/C(=C\c2cc3ccccc3o2)SC(=S)N1C1CC1 ZINC000096935916 185392775 /nfs/dbraw/zinc/39/27/75/185392775.db2.gz LASRQRXWLGFEQE-MDWZMJQESA-N 0 0 301.392 3.796 50 10 DHCARN CCOc1cccc(C=C2SC(NC3CCCC3)=NC2=O)c1 ZINC000097152195 185416807 /nfs/dbraw/zinc/41/68/07/185416807.db2.gz XLGSRAYDZUEUQX-RVDMUPIBSA-N 0 0 316.426 3.588 50 10 DHCARN C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 ZINC000000012342 290924420 /nfs/dbraw/zinc/92/44/20/290924420.db2.gz HCZKYJDFEPMADG-TXEJJXNPSA-N 0 0 302.370 3.566 50 10 biogenic,world DHCARN COc1cccc([C@@H]2Nc3ccc(C)cc3-c3cc(C)nn32)c1O ZINC000000818024 180835274 /nfs/dbraw/zinc/83/52/74/180835274.db2.gz MFZMOQWCDMCBOI-LJQANCHMSA-N 0 0 321.380 3.854 50 10 DHCARN Cc1ccccc1N1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000001159534 180847940 /nfs/dbraw/zinc/84/79/40/180847940.db2.gz BBCPLBKLSPPLDR-UVTDQMKNSA-N 0 0 312.419 3.796 50 10 DHCARN CC(C)(C)NC(=O)c1ccc2c3c1noc3-c1ccccc1C2=O ZINC000003898662 181054413 /nfs/dbraw/zinc/05/44/13/181054413.db2.gz HDVGDKFHEKMAKO-UHFFFAOYSA-N 0 0 320.348 3.568 50 10 DHCARN O=C1/C(=C\c2ccco2)SC(=S)N1Nc1ccccc1 ZINC000005181769 181213928 /nfs/dbraw/zinc/21/39/28/181213928.db2.gz XEGLJGATOFUDDR-FMIVXFBMSA-N 0 0 302.380 3.508 50 10 DHCARN Cc1cc(C(=O)NCc2cccnc2)c(C)n1-c1ccc(C)cc1 ZINC000005482730 181248607 /nfs/dbraw/zinc/24/86/07/181248607.db2.gz ZMLLFYNHIQUCLA-UHFFFAOYSA-N 0 0 319.408 3.728 50 10 DHCARN Cc1ccc(C)n1-c1ccc(C(=O)O[C@@H]2CCCCC2=O)cc1 ZINC000005643825 181267343 /nfs/dbraw/zinc/26/73/43/181267343.db2.gz IAMAWGGWZKESPN-GOSISDBHSA-N 0 0 311.381 3.763 50 10 DHCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNCc1ccccc1 ZINC000005730604 181277668 /nfs/dbraw/zinc/27/76/68/181277668.db2.gz QWQLHPCGQRXSJM-CPNJWEJPSA-N 0 0 319.408 3.700 50 10 DHCARN O=C1N=C(Nc2ccccc2O)SC1=Cc1ccc(F)cc1 ZINC000005770715 181282273 /nfs/dbraw/zinc/28/22/73/181282273.db2.gz WGJUIQOAYOWIDA-ZROIWOOFSA-N 0 0 314.341 3.614 50 10 DHCARN CCN1C(=O)/C(=C\c2ccccc2OC(C)C)SC1=S ZINC000005981362 181303590 /nfs/dbraw/zinc/30/35/90/181303590.db2.gz WUTQOVUZIDTROY-UKTHLTGXSA-N 0 0 307.440 3.695 50 10 DHCARN Cc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2OC3(C)C)c1 ZINC000006721852 181376603 /nfs/dbraw/zinc/37/66/03/181376603.db2.gz GFVUKPRQVSNIHU-MRXNPFEDSA-N 0 0 308.381 3.980 50 10 DHCARN O=C1/C(=C/c2ccccc2F)SC(=S)N1Cc1ccco1 ZINC000012375279 181753249 /nfs/dbraw/zinc/75/32/49/181753249.db2.gz MHONNHMTGYCTLM-JYRVWZFOSA-N 0 0 319.382 3.820 50 10 DHCARN CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccco1 ZINC000013132512 181831993 /nfs/dbraw/zinc/83/19/93/181831993.db2.gz MNOASTLHTGPZOE-VBKFSLOCSA-N 0 0 323.348 3.547 50 10 DHCARN CCc1ccc(/C=C2\SC(N3CCC[C@H](C)C3)=NC2=O)cc1 ZINC000013547688 181860599 /nfs/dbraw/zinc/86/05/99/181860599.db2.gz BFPUWIRMOCQLBL-RERGGYADSA-N 0 0 314.454 3.951 50 10 DHCARN O=C1N=C(N2CCCCC2)S/C1=C\c1ccccc1Cl ZINC000013547653 181860771 /nfs/dbraw/zinc/86/07/71/181860771.db2.gz JQFXMMIKLXBOIH-RAXLEYEMSA-N 0 0 306.818 3.796 50 10 DHCARN Cc1cc(OCC(=O)Nc2ccc(N)cc2)cc(C)c1Cl ZINC000019735976 182140384 /nfs/dbraw/zinc/14/03/84/182140384.db2.gz SKLGFUUGLMCLHQ-UHFFFAOYSA-N 0 0 304.777 3.557 50 10 DHCARN CN(C)c1ccc(CNc2ccc(Br)cn2)cc1 ZINC000020058899 182184407 /nfs/dbraw/zinc/18/44/07/182184407.db2.gz MQQBIEITGUCOKD-UHFFFAOYSA-N 0 0 306.207 3.522 50 10 DHCARN CC1CC[NH+](Cc2c([O-])ccc3c4ccccc4c(=O)oc32)CC1 ZINC000000044984 563211704 /nfs/dbraw/zinc/21/17/04/563211704.db2.gz ZTBDUQXKDODCRY-UHFFFAOYSA-N 0 0 323.392 3.884 50 10 DHCARN CN(C)c1ccc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)cc1 ZINC000000184066 563229118 /nfs/dbraw/zinc/22/91/18/563229118.db2.gz OFYWCLPPONVQKJ-BHTJOUODSA-N 0 0 318.376 3.762 50 10 DHCARN COc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)N=C2C)cc1 ZINC000000356122 563243844 /nfs/dbraw/zinc/24/38/44/563243844.db2.gz FMONEXFWXGKOQU-GZTJUZNOSA-N 0 0 310.328 3.640 50 10 DHCARN O=C1c2ccc(Br)c3noc(c32)-c2ccccc21 ZINC000000361190 563244672 /nfs/dbraw/zinc/24/46/72/563244672.db2.gz ACMDYJNWYBNUJJ-UHFFFAOYSA-N 0 0 300.111 3.802 50 10 DHCARN CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(N)cc1 ZINC000008700970 563349036 /nfs/dbraw/zinc/34/90/36/563349036.db2.gz DPNHHUDUEAJVPX-UHFFFAOYSA-N 0 0 308.378 3.945 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(C)c2ccccc12 ZINC000012577276 563371585 /nfs/dbraw/zinc/37/15/85/563371585.db2.gz LDXSNVKQYCIAAK-PDGQHHTCSA-N 0 0 315.376 3.984 50 10 DHCARN CC(C)c1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1 ZINC000013113773 563378300 /nfs/dbraw/zinc/37/83/00/563378300.db2.gz OXVDQYDHDVMVMK-PTNGSMBKSA-N 0 0 300.427 3.876 50 10 DHCARN O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1C1CCCCC1 ZINC000033400253 563445642 /nfs/dbraw/zinc/44/56/42/563445642.db2.gz TVPWVAXJVHLONW-GXDHUFHOSA-N 0 0 319.451 3.926 50 10 DHCARN CN(Cc1ccccc1O)C(=O)Nc1nc2ccccc2s1 ZINC000045827163 563689991 /nfs/dbraw/zinc/68/99/91/563689991.db2.gz DXITYLQXBYIVQI-UHFFFAOYSA-N 0 0 313.382 3.666 50 10 DHCARN CN(Cc1ccccc1O)C(=O)NCC1CCCCCCC1 ZINC000083865591 563814718 /nfs/dbraw/zinc/81/47/18/563814718.db2.gz GPGRGUYKLJBZNT-UHFFFAOYSA-N 0 0 304.434 3.894 50 10 DHCARN CN1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S ZINC000001446606 563835096 /nfs/dbraw/zinc/83/50/96/563835096.db2.gz IBEHYIFSXLGAMD-LCYFTJDESA-N 0 0 301.392 3.778 50 10 DHCARN O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccccc1F ZINC000001745779 563877224 /nfs/dbraw/zinc/87/72/24/563877224.db2.gz YLIRXJUJPQJXMD-JYRVWZFOSA-N 0 0 316.382 3.627 50 10 DHCARN COP(=O)(OC)[C@@H](Nc1ccccc1)c1ccccc1O ZINC000002317101 563925895 /nfs/dbraw/zinc/92/58/95/563925895.db2.gz KNFDYXGBHBLYHO-OAHLLOKOSA-N 0 0 307.286 3.989 50 10 DHCARN CCc1cc(C(=O)NCc2ccc(N(C)C)cc2)sc1C ZINC000008171690 563946985 /nfs/dbraw/zinc/94/69/85/563946985.db2.gz JMSYPHIFZMFPCL-UHFFFAOYSA-N 0 0 302.443 3.615 50 10 DHCARN COc1ccc(N2CCCC2)c(NC(=O)c2cccs2)c1 ZINC000008904571 563951342 /nfs/dbraw/zinc/95/13/42/563951342.db2.gz VUTCYRIBGQHTJU-UHFFFAOYSA-N 0 0 302.399 3.609 50 10 DHCARN COc1ccc(N(C)Cc2ncc(C(C)(C)C)o2)cc1OC ZINC000069484450 563953061 /nfs/dbraw/zinc/95/30/61/563953061.db2.gz UQYIXQIOIIFQDQ-UHFFFAOYSA-N 0 0 304.390 3.626 50 10 DHCARN CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(Cl)cc1 ZINC000000481193 1038580603 /nfs/dbraw/zinc/58/06/03/1038580603.db2.gz CNKLGZVWUGSORN-MRXNPFEDSA-N 0 0 314.772 3.743 50 10 DHCARN Cc1ccc(/C=C2\SC(N3CCC[C@H](C)C3)=NC2=O)cc1 ZINC000000457343 180796852 /nfs/dbraw/zinc/79/68/52/180796852.db2.gz ICZMQNSVTWJOFX-OJNRTJSBSA-N 0 0 300.427 3.697 50 10 DHCARN O=C1/C(=C\c2cccnc2)SC(=S)N1c1ccc(F)cc1 ZINC000001160154 180847759 /nfs/dbraw/zinc/84/77/59/180847759.db2.gz CKIPTIMZPQPLCL-MDWZMJQESA-N 0 0 316.382 3.627 50 10 DHCARN CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(N(C)C)cc1 ZINC000003892283 181053038 /nfs/dbraw/zinc/05/30/38/181053038.db2.gz HUCSTTBAJMDOKB-IBGZPJMESA-N 0 0 321.424 3.840 50 10 DHCARN CCN(CCO)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004521036 181119552 /nfs/dbraw/zinc/11/95/52/181119552.db2.gz OAFMCWZFMIQFBI-ONEGZZNKSA-N 0 0 312.369 3.584 50 10 DHCARN Cc1ccc(O)c(N=Nc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c1 ZINC000004583036 181127231 /nfs/dbraw/zinc/12/72/31/181127231.db2.gz IJAZUBXXBFEHGB-CCEZHUSRSA-N 0 0 302.246 3.932 50 10 DHCARN CCc1ccc(N2N=C(C)/C(=C/c3ccc(O)cc3)C2=O)cc1 ZINC000005046985 181196118 /nfs/dbraw/zinc/19/61/18/181196118.db2.gz CUDKGEXHTAAZRH-PDGQHHTCSA-N 0 0 306.365 3.761 50 10 DHCARN Cc1cc(C2=NNC(=NC3CC3)SC2)c(C)n1-c1ccccc1 ZINC000005156903 181211994 /nfs/dbraw/zinc/21/19/94/181211994.db2.gz SGUDOLPTULDWPK-UHFFFAOYSA-N 0 0 324.453 3.653 50 10 aggregator DHCARN O=C1/C(=C\c2ccco2)SC(=S)N1c1ccccc1F ZINC000005201264 181216029 /nfs/dbraw/zinc/21/60/29/181216029.db2.gz YYEGFUCZMFDAJS-XYOKQWHBSA-N 0 0 305.355 3.825 50 10 DHCARN CC(C)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3O)=NN21 ZINC000006721575 181377051 /nfs/dbraw/zinc/37/70/51/181377051.db2.gz UEJZBOXQVUOYRE-QFBILLFUSA-N 0 0 308.381 3.918 50 10 DHCARN CC(C)Nc1cc(N(C)C)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000006737938 181380034 /nfs/dbraw/zinc/38/00/34/181380034.db2.gz QXYFBRSAXGLRBX-UHFFFAOYSA-N 0 0 321.380 3.926 50 10 DHCARN CN(C)c1ccc(CNc2ncnc3sc4c(c32)CCC4)cc1 ZINC000006831774 181396770 /nfs/dbraw/zinc/39/67/70/181396770.db2.gz DUOVULUZBGTYQB-UHFFFAOYSA-N 0 0 324.453 3.858 50 10 DHCARN CC(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3O)=NN21 ZINC000020070546 182185598 /nfs/dbraw/zinc/18/55/98/182185598.db2.gz UEJZBOXQVUOYRE-APWZRJJASA-N 0 0 308.381 3.918 50 10 DHCARN CCCc1cc([C@H]2CCCN2Cc2cccc(OC)c2O)no1 ZINC000021720574 182286173 /nfs/dbraw/zinc/28/61/73/182286173.db2.gz DYCYTSRKJQFAJC-MRXNPFEDSA-N 0 0 316.401 3.678 50 10 DHCARN Cc1cc2ncn(CN(C)Cc3ccc(N(C)C)cc3)c2cc1C ZINC000024980482 182396723 /nfs/dbraw/zinc/39/67/23/182396723.db2.gz GEVBGIYYBRIATN-UHFFFAOYSA-N 0 0 322.456 3.809 50 10 DHCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)C1CCCC1 ZINC000039995682 134709333 /nfs/dbraw/zinc/70/93/33/134709333.db2.gz LPIDBUSSIBNDCS-UHFFFAOYSA-N 0 0 300.446 3.826 50 10 DHCARN COc1ccc(/C=C2/C(C)=NN(c3ccccc3)C2=O)c(OC)c1 ZINC000000094745 563215947 /nfs/dbraw/zinc/21/59/47/563215947.db2.gz NZHCFKTUYOZTCO-BOPFTXTBSA-N 0 0 322.364 3.510 50 10 DHCARN CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1O ZINC000000096786 563216194 /nfs/dbraw/zinc/21/61/94/563216194.db2.gz DCKIRNZLXPEESL-WJDWOHSUSA-N 0 0 322.364 3.597 50 10 DHCARN Cc1ccc(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)cc1 ZINC000000359268 563244223 /nfs/dbraw/zinc/24/42/23/563244223.db2.gz IPQDCCUXKHSTLG-SXGWCWSVSA-N 0 0 323.373 3.785 50 10 DHCARN CC[C@@H](C)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001164480 563278607 /nfs/dbraw/zinc/27/86/07/563278607.db2.gz ZBJRVXLZGOBITG-ZPBHHCQCSA-N 0 0 322.411 3.595 50 10 DHCARN O=C1NC(=S)S/C1=C/c1ccc(Sc2ccccc2)o1 ZINC000001211109 563279241 /nfs/dbraw/zinc/27/92/41/563279241.db2.gz AASWXPRVGVNXSN-DHZHZOJOSA-N 0 0 319.432 3.920 50 10 DHCARN O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1Cc1ccco1 ZINC000001215464 563279361 /nfs/dbraw/zinc/27/93/61/563279361.db2.gz DPPHFGGCQZJXBI-JYRVWZFOSA-N 0 0 319.382 3.820 50 10 DHCARN O=C1NC(=S)S/C1=C/c1ccc(-c2cccs2)s1 ZINC000002546485 563308215 /nfs/dbraw/zinc/30/82/15/563308215.db2.gz OFWADGOJEMSXMK-UXBLZVDNSA-N 0 0 309.462 3.965 50 10 DHCARN O=C1N=C(N2CCCCCC2)S/C1=C\c1ccc(F)cc1 ZINC000013547476 563383318 /nfs/dbraw/zinc/38/33/18/563383318.db2.gz UDZVPYBWOLYMKX-KAMYIIQDSA-N 0 0 304.390 3.672 50 10 DHCARN Cc1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1 ZINC000037865587 563458532 /nfs/dbraw/zinc/45/85/32/563458532.db2.gz LGGKZZRJPQUSDS-ZROIWOOFSA-N 0 0 312.419 3.796 50 10 DHCARN COc1ccc(C2=C/C(=C/c3ccc(C)c(OC)c3)C(=O)O2)cc1 ZINC000000199919 563577277 /nfs/dbraw/zinc/57/72/77/563577277.db2.gz AKCGYADDWCBLSA-YBEGLDIGSA-N 0 0 322.360 3.994 50 10 DHCARN CCN1C(=O)/C(=C2/c3ccccc3C=CN2CC)SC1=S ZINC000100883162 563645979 /nfs/dbraw/zinc/64/59/79/563645979.db2.gz SCWTZDBUTCUGMB-BUHFOSPRSA-N 0 0 316.451 3.542 50 10 DHCARN CN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000003161188 563650350 /nfs/dbraw/zinc/65/03/50/563650350.db2.gz WSZZFCCDQMIZNK-WTKPLQERSA-N 0 0 304.223 3.824 50 10 DHCARN Cc1cc2n(n1)[C@@H](c1ccc(O)cc1O)Nc1c(C)cc(C)cc1-2 ZINC000000818043 563720489 /nfs/dbraw/zinc/72/04/89/563720489.db2.gz WAIAVJLUQWOKKT-IBGZPJMESA-N 0 0 321.380 3.859 50 10 DHCARN O=C1/C(=C/c2ccccc2O)SC(=S)N1c1ccccc1 ZINC000001082419 563787973 /nfs/dbraw/zinc/78/79/73/563787973.db2.gz SSWOEIJGIJYHNZ-UVTDQMKNSA-N 0 0 313.403 3.798 50 10 DHCARN Cc1c(C)c(=O)oc2c(C)c([O-])c(C[NH+]3CCC(C)CC3)cc12 ZINC000002131903 563915514 /nfs/dbraw/zinc/91/55/14/563915514.db2.gz SITNFQMQLXAIEH-UHFFFAOYSA-N 0 0 315.413 3.656 50 10 biogenic DHCARN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1 ZINC000055050587 563926318 /nfs/dbraw/zinc/92/63/18/563926318.db2.gz QUDDEUPHAMQJGY-UHFFFAOYSA-N 0 0 314.322 3.797 50 10 DHCARN Cn1cc(/C=C/C(=O)N(Cc2ccccc2)c2ccccc2)cn1 ZINC000002761731 563940742 /nfs/dbraw/zinc/94/07/42/563940742.db2.gz UOWCKGVNDXZOBT-OUKQBFOZSA-N 0 0 317.392 3.667 50 10 DHCARN O=C1N=C(NC2CCCCC2)SC1=Cc1ccc(F)cc1F ZINC000096669682 185385268 /nfs/dbraw/zinc/38/52/68/185385268.db2.gz 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/nfs/dbraw/zinc/14/10/97/181141097.db2.gz XFWKDHAGVVPYJI-YRNVUSSQSA-N 0 0 307.421 3.743 50 10 DHCARN O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1C1CCCC1 ZINC000004745817 181146873 /nfs/dbraw/zinc/14/68/73/181146873.db2.gz UDJOVBAVOKQNBT-LCYFTJDESA-N 0 0 307.415 3.970 50 10 DHCARN COc1ccc(C2=C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1 ZINC000005073210 181201255 /nfs/dbraw/zinc/20/12/55/181201255.db2.gz QODKAVSWESEXQB-NTEUORMPSA-N 0 0 323.304 3.585 50 10 DHCARN O=C1/C(=C\c2ccccn2)SC(=S)N1c1ccccc1F ZINC000005376121 181236067 /nfs/dbraw/zinc/23/60/67/181236067.db2.gz DWGXRIGNCHTMMW-UKTHLTGXSA-N 0 0 316.382 3.627 50 10 DHCARN O=C1/C(=C\c2ccco2)SC(=S)N1CCc1ccccc1 ZINC000006111557 181313343 /nfs/dbraw/zinc/31/33/43/181313343.db2.gz DLRYUMXVTABEIG-SDNWHVSQSA-N 0 0 315.419 3.724 50 10 DHCARN COc1ccccc1N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000006674864 181369143 /nfs/dbraw/zinc/36/91/43/181369143.db2.gz HUZGINKNISFYFR-UKTHLTGXSA-N 0 0 317.391 3.694 50 10 DHCARN CCN(C)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000015938860 182025602 /nfs/dbraw/zinc/02/56/02/182025602.db2.gz RXHWJDZQPLXMFY-RGEXLXHISA-N 0 0 319.408 3.949 50 10 DHCARN Cc1cc(C(=O)NCc2ccc(N(C)C)cc2)c2ccccc2n1 ZINC000018215203 182099455 /nfs/dbraw/zinc/09/94/55/182099455.db2.gz CZBPKJOGXBJFRH-UHFFFAOYSA-N 0 0 319.408 3.539 50 10 DHCARN CC(C)(C)c1cc(CN2CCOCC2)c(O)c(C(C)(C)C)c1 ZINC000019335159 182116872 /nfs/dbraw/zinc/11/68/72/182116872.db2.gz QPLNQRFMNAATOG-UHFFFAOYSA-N 0 0 305.462 3.819 50 10 DHCARN CCNc1cc(NCC)c2c3c1noc3-c1ccccc1C2=O ZINC000020322347 182206912 /nfs/dbraw/zinc/20/69/12/182206912.db2.gz KQJABPGLAWXMAR-UHFFFAOYSA-N 0 0 307.353 3.903 50 10 DHCARN CN(C)c1ccc(/C=C/C(=O)N2CCC[C@@H]2c2ccncc2)cc1 ZINC000040057787 183029872 /nfs/dbraw/zinc/02/98/72/183029872.db2.gz LGELLDVVGYIBGR-QPGLYAHGSA-N 0 0 321.424 3.525 50 10 DHCARN Cc1nc(Cc2nc(-c3ccc(O)c(O)c3)cs2)cs1 ZINC000040511388 183087229 /nfs/dbraw/zinc/08/72/29/183087229.db2.gz JHIFSPCFCUMYOG-UHFFFAOYSA-N 0 0 304.396 3.577 50 10 DHCARN Cc1cc(/C=C/C(=O)N(C)CC2CC2)c(C)n1-c1ccccc1 ZINC000058414720 184114962 /nfs/dbraw/zinc/11/49/62/184114962.db2.gz NZYWTYCJKVFTPU-VAWYXSNFSA-N 0 0 308.425 3.976 50 10 DHCARN COc1ccc(N(C)Cc2cc(-c3ccccc3)no2)cc1OC ZINC000063617125 184285916 /nfs/dbraw/zinc/28/59/16/184285916.db2.gz TUBTXDXGJFDEMV-UHFFFAOYSA-N 0 0 324.380 3.995 50 10 DHCARN Nc1n[nH]c(-c2ccccc2)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000242620163 257259611 /nfs/dbraw/zinc/25/96/11/257259611.db2.gz PVTLYMCASMCALV-UHFFFAOYSA-N 0 0 308.301 3.983 50 10 DHCARN C[C@@H](CC(C)(C)c1ccccc1)NC(=O)Cc1ccc(N)cc1 ZINC000237417227 524408421 /nfs/dbraw/zinc/40/84/21/524408421.db2.gz NQURXOOFLPDIMU-HNNXBMFYSA-N 0 0 310.441 3.684 50 10 DHCARN COc1ccccc1NC[C@H](O)Cn1c(C)c(C)c2ccccc21 ZINC000000086834 563215203 /nfs/dbraw/zinc/21/52/03/563215203.db2.gz GXPIDCYQIWSJAK-INIZCTEOSA-N 0 0 324.424 3.740 50 10 DHCARN COc1cccc(CNc2cc(Cl)c(OC)cc2OC)c1O ZINC000000397779 563250644 /nfs/dbraw/zinc/25/06/44/563250644.db2.gz PJUYPZDOPAOSGQ-UHFFFAOYSA-N 0 0 323.776 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309.413 3.999 50 10 DHCARN Cc1cc2n(n1)[C@H](c1ccc(N(C)C)cc1)Nc1ccccc1-2 ZINC000013132427 563378981 /nfs/dbraw/zinc/37/89/81/563378981.db2.gz HIBWKMQYVONBLF-LJQANCHMSA-N 0 0 304.397 3.897 50 10 DHCARN O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1c1ccccc1 ZINC000013476480 563382108 /nfs/dbraw/zinc/38/21/08/563382108.db2.gz UYNHNZVLCMZRQD-GXDHUFHOSA-N 0 0 313.403 3.798 50 10 DHCARN Cc1c(OC[C@H]2CO2)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000030822662 563438716 /nfs/dbraw/zinc/43/87/16/563438716.db2.gz LGSBOEWVFOJPKD-CQSZACIVSA-N 0 0 308.333 3.546 50 10 DHCARN CCOC(=O)c1cccc(NCc2cc(Cl)ccc2O)c1 ZINC000037308136 563457734 /nfs/dbraw/zinc/45/77/34/563457734.db2.gz AJGISEVHMUSAFN-UHFFFAOYSA-N 0 0 305.761 3.834 50 10 DHCARN COC(=O)c1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc1 ZINC000000088810 563527774 /nfs/dbraw/zinc/52/77/74/563527774.db2.gz VXDZOUBRFUWVIV-BOPFTXTBSA-N 0 0 320.344 3.763 50 10 DHCARN CCOc1ccc(/N=N/c2c(N)nn(-c3ccccc3)c2N)cc1 ZINC000103674724 563561094 /nfs/dbraw/zinc/56/10/94/563561094.db2.gz 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191162345 /nfs/dbraw/zinc/16/23/45/191162345.db2.gz IQKFFUDUTCOVKM-CYBMUJFWSA-N 0 0 310.401 3.787 50 10 DHCARN Cc1nc2ccc(NC(=S)NNc3ccccc3)cc2nc1C ZINC000000302902 180753080 /nfs/dbraw/zinc/75/30/80/180753080.db2.gz VBMHRDNXQMZYLX-UHFFFAOYSA-N 0 0 323.425 3.560 50 10 DHCARN Oc1ccc(Br)cc1C1=NN[C@H](c2cccs2)C1 ZINC000000462365 180798727 /nfs/dbraw/zinc/79/87/27/180798727.db2.gz RBIYBGALLOZRRN-NSHDSACASA-N 0 0 323.215 3.655 50 10 DHCARN O=C1/C(=C/c2ccc[nH]2)SC(=S)N1c1cccc(F)c1 ZINC000001151198 180847866 /nfs/dbraw/zinc/84/78/66/180847866.db2.gz GMDTUSXWTGYHHK-WQLSENKSSA-N 0 0 304.371 3.560 50 10 DHCARN O=C1/C(=C\c2cccnc2)SC(=S)N1C1CCCCC1 ZINC000001196385 180849144 /nfs/dbraw/zinc/84/91/44/180849144.db2.gz VOTKKHPMFNRJQP-UKTHLTGXSA-N 0 0 304.440 3.616 50 10 DHCARN O=C1/C(=C\c2ccccc2O)SC(=S)N1C1CCCCC1 ZINC000001196383 180849305 /nfs/dbraw/zinc/84/93/05/180849305.db2.gz QZKSQHSCHCHIIC-GXDHUFHOSA-N 0 0 319.451 3.926 50 10 DHCARN O=C1/C(=C\c2cccs2)SC(=S)N1c1ccccn1 ZINC000004513849 181118454 /nfs/dbraw/zinc/11/84/54/181118454.db2.gz XUVCWYDNGHBEHI-CSKARUKUSA-N 0 0 304.421 3.549 50 10 DHCARN O=C1[C@@H](Nc2ccc(F)cc2)SC(=S)N1c1ccccc1 ZINC000004600505 181129042 /nfs/dbraw/zinc/12/90/42/181129042.db2.gz QSRSTDLALZLGTF-ZDUSSCGKSA-N 0 0 318.398 3.629 50 10 DHCARN O=C1/C(=C\c2ccco2)SC(=S)N1Cc1ccccc1 ZINC000004719558 181141792 /nfs/dbraw/zinc/14/17/92/181141792.db2.gz AWTLVOFTBSNDPK-UKTHLTGXSA-N 0 0 301.392 3.681 50 10 DHCARN O=C1/C(=C\c2ccncc2)SC(=S)N1c1ccccc1F ZINC000004844908 181162025 /nfs/dbraw/zinc/16/20/25/181162025.db2.gz VKEJFWMIOPJSCQ-UKTHLTGXSA-N 0 0 316.382 3.627 50 10 DHCARN CC(C)(C)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000004976877 181182918 /nfs/dbraw/zinc/18/29/18/181182918.db2.gz BBRKBHQVXQHRES-UHFFFAOYSA-N 0 0 309.321 3.668 50 10 DHCARN Cc1cc2ccccn2c1C(=O)C(=O)c1c(C)cc2ccccn21 ZINC000006667973 181367985 /nfs/dbraw/zinc/36/79/85/181367985.db2.gz IRTJGPBLMYLCGP-UHFFFAOYSA-N 0 0 316.360 3.874 50 10 DHCARN CC(C)OC(=O)c1sc2nc3c(cc2c1N)CCCCC3 ZINC000006781910 181387890 /nfs/dbraw/zinc/38/78/90/181387890.db2.gz FAMBCMCHPGGVSC-UHFFFAOYSA-N 0 0 304.415 3.713 50 10 DHCARN COc1ccccc1-n1c(C)cc(C(=O)NCc2ccco2)c1C ZINC000095476609 193445270 /nfs/dbraw/zinc/44/52/70/193445270.db2.gz CURODYOOWOIWGB-UHFFFAOYSA-N 0 0 324.380 3.626 50 10 DHCARN CC(C)N1C(=O)/C(=C/c2ccc3c(c2)C[C@@H](C)O3)SC1=S ZINC000008869948 181589457 /nfs/dbraw/zinc/58/94/57/181589457.db2.gz LFHUADMZJWEJQT-DOQDJBIESA-N 0 0 319.451 3.620 50 10 DHCARN CCCNC(=O)NCc1cc(C)n(-c2ccc(Cl)cc2)c1C ZINC000009228614 181608177 /nfs/dbraw/zinc/60/81/77/181608177.db2.gz ZMVVYPICNRYKSE-UHFFFAOYSA-N 0 0 319.836 3.957 50 10 DHCARN COc1ccc2ccccc2c1/C=C1/SC(=S)N(C)C1=O ZINC000013550628 181860453 /nfs/dbraw/zinc/86/04/53/181860453.db2.gz ZZQOYIHZYZAJLR-NTEUORMPSA-N 0 0 315.419 3.679 50 10 DHCARN O=C1/C(=C/c2ccccc2O)SC(=S)N1C1CCCCC1 ZINC000013602677 181867647 /nfs/dbraw/zinc/86/76/47/181867647.db2.gz QZKSQHSCHCHIIC-UVTDQMKNSA-N 0 0 319.451 3.926 50 10 DHCARN COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)N=C2C)ccc1O ZINC000013914774 181909229 /nfs/dbraw/zinc/90/92/29/181909229.db2.gz VUMMYYJJFKVJIE-MHWRWJLKSA-N 0 0 322.364 3.515 50 10 DHCARN CC(=O)c1ccc(NC=C2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000018119736 182093830 /nfs/dbraw/zinc/09/38/30/182093830.db2.gz HNUOEUITWDCQQZ-PDGQHHTCSA-N 0 0 319.364 3.608 50 10 DHCARN CN(C)c1ccc(CNC(=O)c2cc3ccccc3cc2O)cc1 ZINC000018215086 182099659 /nfs/dbraw/zinc/09/96/59/182099659.db2.gz BKEHNNKIAIVQEG-UHFFFAOYSA-N 0 0 320.392 3.541 50 10 DHCARN CCN1C(=O)/C(=C\c2c(C)[nH]c3ccccc23)SC1=S ZINC000019818305 182153522 /nfs/dbraw/zinc/15/35/22/182153522.db2.gz PTOPTYYLWJIVMK-MDWZMJQESA-N 0 0 302.424 3.697 50 10 DHCARN CCCc1cc(=O)oc2cc(C)c(C[NH+]3CCCCC3)c([O-])c12 ZINC000020290560 182203451 /nfs/dbraw/zinc/20/34/51/182203451.db2.gz DVJVSKDXFCJGTR-UHFFFAOYSA-N 0 0 315.413 3.745 50 10 DHCARN COc1ncnc2c1N=C1CC(C)(C)CC(NC(C)C)=C1S2 ZINC000020676537 182243205 /nfs/dbraw/zinc/24/32/05/182243205.db2.gz LZGUGKMUXHAKLJ-UHFFFAOYSA-N 0 0 318.446 3.693 50 10 DHCARN Cc1ccc([C@@H](O)C#CC(O)(c2ccccc2)c2ccccc2)o1 ZINC000000058341 257262396 /nfs/dbraw/zinc/26/23/96/257262396.db2.gz GCUGOKRWLBHMLQ-IBGZPJMESA-N 0 0 318.372 3.561 50 10 DHCARN COc1ccc(C2=C/C(=C/c3ccccc3)C(=O)O2)c(OC)c1 ZINC000000432461 332853153 /nfs/dbraw/zinc/85/31/53/332853153.db2.gz PXPCNOZJCPDGKN-UVTDQMKNSA-N 0 0 308.333 3.685 50 10 DHCARN CCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S ZINC000003392700 331480247 /nfs/dbraw/zinc/48/02/47/331480247.db2.gz ICMOSPLTTAVPEY-YFHOEESVSA-N 0 0 315.366 3.509 50 10 DHCARN COc1ccc(N2CSCc3nc4ccccc4n3C2)cc1 ZINC000000104491 563217441 /nfs/dbraw/zinc/21/74/41/563217441.db2.gz JJMAZZCZWVSQSE-UHFFFAOYSA-N 0 0 311.410 3.713 50 10 DHCARN CC[C@@H](C)N1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S ZINC000001164427 563278696 /nfs/dbraw/zinc/27/86/96/563278696.db2.gz PNPLYOSYBYHQLG-UXEDPAHQSA-N 0 0 320.483 3.752 50 10 DHCARN O=C1/C(=C/c2cccnc2)SC(=S)N1C1CCCCC1 ZINC000001196386 563279385 /nfs/dbraw/zinc/27/93/85/563279385.db2.gz VOTKKHPMFNRJQP-LCYFTJDESA-N 0 0 304.440 3.616 50 10 DHCARN O=C1N=C(c2ccccc2)S/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000002635333 563311406 /nfs/dbraw/zinc/31/14/06/563311406.db2.gz NHGQGAQKVJDQQJ-UVTDQMKNSA-N 0 0 310.334 3.656 50 10 DHCARN c1ccc2nc3c(cc(N4CCOCC4)c4ccccc43)nc2c1 ZINC000004309530 563327078 /nfs/dbraw/zinc/32/70/78/563327078.db2.gz CYUDRTRCIZYOIH-UHFFFAOYSA-N 0 0 315.376 3.773 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000012403924 563368278 /nfs/dbraw/zinc/36/82/78/563368278.db2.gz YJCRUYAVDCDVCD-AQTBWJFISA-N 0 0 305.381 3.559 50 10 DHCARN CC[C@@H](Nc1ccc(NC(C)=O)cc1OC)c1ccccc1O ZINC000157456014 563514699 /nfs/dbraw/zinc/51/46/99/563514699.db2.gz IUWBNAFOWHQAIE-OAHLLOKOSA-N 0 0 314.385 3.922 50 10 DHCARN CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000033285557 563518630 /nfs/dbraw/zinc/51/86/30/563518630.db2.gz BIRNYNDGPHXWQJ-LDADJPATSA-N 0 0 323.371 3.698 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1c[nH]c2ccccc12 ZINC000100006820 563544632 /nfs/dbraw/zinc/54/46/32/563544632.db2.gz JLTZOAZBWCMUCX-GZTJUZNOSA-N 0 0 301.349 3.974 50 10 DHCARN CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000100147996 563547063 /nfs/dbraw/zinc/54/70/63/563547063.db2.gz OJTBELYPPVWXML-CXUHLZMHSA-N 0 0 312.756 3.852 50 10 DHCARN CCOC(=O)c1sc2ncc3cc4ccccc4nc3c2c1N ZINC000000188799 563575998 /nfs/dbraw/zinc/57/59/98/563575998.db2.gz QPSQBUBQEFSIAP-UHFFFAOYSA-N 0 0 323.377 3.757 50 10 DHCARN Cc1cccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)n1 ZINC000033447208 563591851 /nfs/dbraw/zinc/59/18/51/563591851.db2.gz DAAOCHIJYPVGFF-UVTDQMKNSA-N 0 0 318.467 3.924 50 10 DHCARN O=C1N=C(Nc2cccnc2)SC1=Cc1ccccc1Cl ZINC000000442327 563615098 /nfs/dbraw/zinc/61/50/98/563615098.db2.gz JPXZEVRHSZTDGJ-MDWZMJQESA-N 0 0 315.785 3.817 50 10 DHCARN COP(=O)(OC)[C@H](Nc1ccccc1)c1ccccc1O ZINC000002317100 563619837 /nfs/dbraw/zinc/61/98/37/563619837.db2.gz KNFDYXGBHBLYHO-HNNXBMFYSA-N 0 0 307.286 3.989 50 10 DHCARN O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000000465483 563630768 /nfs/dbraw/zinc/63/07/68/563630768.db2.gz QOMVQFWGVXQADH-UKTHLTGXSA-N 0 0 311.268 3.715 50 10 DHCARN CC1(C)Cc2c3ccccc3ccc2C(=CC(=O)N2CCCC2)N1 ZINC000101181655 563654550 /nfs/dbraw/zinc/65/45/50/563654550.db2.gz CYKQCBDYPHTQAH-CPNJWEJPSA-N 0 0 320.436 3.727 50 10 DHCARN COc1cccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1 ZINC000000573228 563674178 /nfs/dbraw/zinc/67/41/78/563674178.db2.gz YVPMTQKQFXYTFI-UHFFFAOYSA-N 0 0 314.366 3.974 50 10 DHCARN CN(C)c1ccc(CNC(=O)Nc2ccccc2Cl)cc1 ZINC000044845584 563685757 /nfs/dbraw/zinc/68/57/57/563685757.db2.gz CTUMZUWCSZPGCC-UHFFFAOYSA-N 0 0 303.793 3.728 50 10 DHCARN Oc1ccc(-c2csc(COCc3ccccc3)n2)cc1O ZINC000113306553 563700968 /nfs/dbraw/zinc/70/09/68/563700968.db2.gz RIVYUKFXWPKSAR-UHFFFAOYSA-N 0 0 313.378 3.938 50 10 DHCARN Cc1cc2n(n1)[C@H](c1cccc(O)c1O)Nc1c(C)cc(C)cc1-2 ZINC000000818084 563720263 /nfs/dbraw/zinc/72/02/63/563720263.db2.gz SYQNJAHDJFLKCN-LJQANCHMSA-N 0 0 321.380 3.859 50 10 DHCARN CCN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)SC1=S ZINC000001196427 563793977 /nfs/dbraw/zinc/79/39/77/563793977.db2.gz BFNNCOLSVSYEHB-YFHOEESVSA-N 0 0 317.357 3.927 50 10 DHCARN CC[C@H](Nc1cnn(Cc2ccccn2)c1)c1ccccc1O ZINC000186355679 563851602 /nfs/dbraw/zinc/85/16/02/563851602.db2.gz WNCQNQGJUBKWTI-KRWDZBQOSA-N 0 0 308.385 3.595 50 10 DHCARN CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)SC1=S ZINC000001233125 563870599 /nfs/dbraw/zinc/87/05/99/563870599.db2.gz MHMKWRMLSVEIRZ-YPKPFQOOSA-N 0 0 316.451 3.632 50 10 DHCARN Cc1ccc(/C=C2/SC(=S)N(c3cccnc3)C2=O)cc1 ZINC000096398853 563875170 /nfs/dbraw/zinc/87/51/70/563875170.db2.gz ROKQKIDRUDIHEA-NTEUORMPSA-N 0 0 312.419 3.796 50 10 DHCARN O=C1c2ccccc2-c2onc3c2c1c(O)cc3Br ZINC000000262413 563886925 /nfs/dbraw/zinc/88/69/25/563886925.db2.gz YSUPUSOINSMHJU-UHFFFAOYSA-N 0 0 316.110 3.507 50 10 biogenic DHCARN CC[C@H]1CCCC[N@@H+]1Cc1cc2c(C)cc(=O)oc2c(C)c1[O-] ZINC000002128458 563887107 /nfs/dbraw/zinc/88/71/07/563887107.db2.gz ZHXMXULAXFVSAG-HNNXBMFYSA-N 0 0 315.413 3.880 50 10 biogenic DHCARN O=C1c2ccccc2C(=O)c2c1cc(F)cc2N1CCCCC1 ZINC000006896820 563899195 /nfs/dbraw/zinc/89/91/95/563899195.db2.gz RVQFVHIPXXRHMI-UHFFFAOYSA-N 0 0 309.340 3.591 50 10 DHCARN Cc1ccc(C)n1-c1ccc(C(=O)N(C)Cc2ccco2)cc1 ZINC000036634371 563901860 /nfs/dbraw/zinc/90/18/60/563901860.db2.gz LVQFSPKQVVJDDG-UHFFFAOYSA-N 0 0 308.381 3.959 50 10 DHCARN O=C1NC(=S)S/C1=C\c1cccc(Oc2ccccc2)c1 ZINC000002779401 563940682 /nfs/dbraw/zinc/94/06/82/563940682.db2.gz SKRSSNZOVQMETG-UVTDQMKNSA-N 0 0 313.403 3.968 50 10 DHCARN O=C1/C(=C/c2cccs2)SC(=S)N1c1ccccn1 ZINC000008644094 563949584 /nfs/dbraw/zinc/94/95/84/563949584.db2.gz XUVCWYDNGHBEHI-NTMALXAHSA-N 0 0 304.421 3.549 50 10 DHCARN O=C1NC(=S)S/C1=C\c1ccc(SC(F)(F)F)cc1 ZINC000012601966 1029375208 /nfs/dbraw/zinc/37/52/08/1029375208.db2.gz CPMMUJVHNVFNRU-YVMONPNESA-N 0 0 321.370 3.787 50 10 DHCARN O=C1/C(=C\c2cccs2)SC(=S)N1Nc1ccccc1 ZINC000006061679 1031587888 /nfs/dbraw/zinc/58/78/88/1031587888.db2.gz KRPJKEMQZBSTEM-FMIVXFBMSA-N 0 0 318.448 3.976 50 10 DHCARN CN(C(=O)/C=C\c1cnn(-c2ccccc2)c1)c1ccccc1 ZINC000096911561 185391268 /nfs/dbraw/zinc/39/12/68/185391268.db2.gz SGVQNDYHJSKCIQ-SEYXRHQNSA-N 0 0 303.365 3.549 50 10 DHCARN C[C@H]1CCCN(c2ccc(CNC(=O)C3CCCC3)cc2)C1 ZINC000072119138 191038900 /nfs/dbraw/zinc/03/89/00/191038900.db2.gz NAKQHNKWBICBCX-HNNXBMFYSA-N 0 0 300.446 3.729 50 10 DHCARN Cc1cc2n(n1)[C@@H](c1ccc(O)cc1O)Nc1ccc(C)cc1-2 ZINC000000817726 180835467 /nfs/dbraw/zinc/83/54/67/180835467.db2.gz IEIUYDSBEQOTMC-SFHVURJKSA-N 0 0 307.353 3.551 50 10 DHCARN CCN1C(=O)/C(=C/c2ccccc2OC(C)C)SC1=S ZINC000003375940 181012661 /nfs/dbraw/zinc/01/26/61/181012661.db2.gz WUTQOVUZIDTROY-LCYFTJDESA-N 0 0 307.440 3.695 50 10 DHCARN COc1ccc(OC)c(/C=C2\C(C)=NN(c3ccccc3)C2=O)c1 ZINC000004036974 181065842 /nfs/dbraw/zinc/06/58/42/181065842.db2.gz FWTDLYKEXGDOTC-SFQUDFHCSA-N 0 0 322.364 3.510 50 10 DHCARN CCOc1ccc([C@@H]2CC(c3cc(C)cc(C)c3O)=NN2)cc1 ZINC000004423345 181109162 /nfs/dbraw/zinc/10/91/62/181109162.db2.gz NJDWGKNBNKSHSM-KRWDZBQOSA-N 0 0 310.397 3.846 50 10 DHCARN COc1ccc([N+](=O)[O-])c2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@H]21 ZINC000004450173 181109594 /nfs/dbraw/zinc/10/95/94/181109594.db2.gz PMRRCKNRSSPACP-OGHNNQOOSA-N 0 0 323.352 3.825 50 10 DHCARN Cc1cc2oc(=O)cc(-c3ccccc3)c2c([O-])c1C[NH+](C)C ZINC000004540330 181121999 /nfs/dbraw/zinc/12/19/99/181121999.db2.gz BWUQACYBSAXYMN-UHFFFAOYSA-N 0 0 309.365 3.536 50 10 DHCARN Cc1ccc(N[C@H]2SC(=S)N(c3ccccc3)C2=O)cc1 ZINC000004560338 181124326 /nfs/dbraw/zinc/12/43/26/181124326.db2.gz PCYDAWWLYHRWOW-AWEZNQCLSA-N 0 0 314.435 3.798 50 10 DHCARN Oc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1 ZINC000005368512 181235068 /nfs/dbraw/zinc/23/50/68/181235068.db2.gz BWGTWHHJCWHRGN-AWEZNQCLSA-N 0 0 317.186 3.593 50 10 DHCARN CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1cccc(Cl)c1 ZINC000005726152 181277030 /nfs/dbraw/zinc/27/70/30/181277030.db2.gz BOEACIFSAZZRLL-INIZCTEOSA-N 0 0 314.772 3.743 50 10 DHCARN O=C1N=C(Nc2ccc(O)cc2)SC1=CC=Cc1ccco1 ZINC000005932255 181297427 /nfs/dbraw/zinc/29/74/27/181297427.db2.gz FARBORZZVJAVDC-NQDFZQDQSA-N 0 0 312.350 3.624 50 10 DHCARN CCOc1cc(C2=NN(c3ccc(C)cc3)C(=O)CC2)ccc1O ZINC000006640211 181363949 /nfs/dbraw/zinc/36/39/49/181363949.db2.gz SXTFYXLEPPNBDQ-UHFFFAOYSA-N 0 0 324.380 3.630 50 10 DHCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12 ZINC000012403946 181757175 /nfs/dbraw/zinc/75/71/75/181757175.db2.gz JLTZOAZBWCMUCX-BOPFTXTBSA-N 0 0 301.349 3.974 50 10 DHCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1 ZINC000013669430 181875689 /nfs/dbraw/zinc/87/56/89/181875689.db2.gz CUZUOALPIZWOJJ-UHFFFAOYSA-N 0 0 312.388 3.746 50 10 DHCARN CC(=O)Oc1c2ccccc2cc2c1C(=O)[C@H]1CC=CC[C@@H]1C2=O ZINC000018163476 182095635 /nfs/dbraw/zinc/09/56/35/182095635.db2.gz MOFRCUCDVHHAIN-GJZGRUSLSA-N 0 0 320.344 3.727 50 10 DHCARN Cc1cc(=O)oc2c1cc(Cl)c([O-])c2C[N@H+]1CCCC[C@@H]1C ZINC000019791729 182149923 /nfs/dbraw/zinc/14/99/23/182149923.db2.gz AQLWHGSBHINSIW-NSHDSACASA-N 0 0 321.804 3.835 50 10 DHCARN CCc1c(C)c2cc(Cl)c([O-])c(C[NH+](CC)CC)c2oc1=O ZINC000019911606 182163704 /nfs/dbraw/zinc/16/37/04/182163704.db2.gz ZXSFSVATRKBBMJ-UHFFFAOYSA-N 0 0 323.820 3.865 50 10 DHCARN Oc1ccc(Cl)cc1CNc1ccc(Br)cn1 ZINC000020189152 182195423 /nfs/dbraw/zinc/19/54/23/182195423.db2.gz WAOOGNQIGSJRFC-UHFFFAOYSA-N 0 0 313.582 3.815 50 10 DHCARN COc1ccc(CN2CCC[C@H]2c2cc(C(C)C)on2)c(O)c1 ZINC000021719760 182286220 /nfs/dbraw/zinc/28/62/20/182286220.db2.gz DJEFCCIALOXIBG-INIZCTEOSA-N 0 0 316.401 3.849 50 10 DHCARN CN(C)c1ccc(/C=C/C(=O)N2CCC[C@H]2c2ccncc2)cc1 ZINC000040057790 183029757 /nfs/dbraw/zinc/02/97/57/183029757.db2.gz LGELLDVVGYIBGR-VQFGERMISA-N 0 0 321.424 3.525 50 10 DHCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNCc1ccccc1 ZINC000100922836 256566292 /nfs/dbraw/zinc/56/62/92/256566292.db2.gz QWQLHPCGQRXSJM-UYRXBGFRSA-N 0 0 319.408 3.700 50 10 DHCARN CCN(CC)c1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1 ZINC000000096782 563216246 /nfs/dbraw/zinc/21/62/46/563216246.db2.gz LEKFXVWEOQBFIN-JXAWBTAJSA-N 0 0 320.392 3.877 50 10 DHCARN CCOC(=O)c1sc2nccc(Nc3ccccc3)c2c1N ZINC000000478579 563262332 /nfs/dbraw/zinc/26/23/32/563262332.db2.gz YLLZNWQWKOMTFP-UHFFFAOYSA-N 0 0 313.382 3.799 50 10 DHCARN Cc1ccc(N2C(=O)/C(=C/c3ccco3)SC2=S)cc1 ZINC000001232246 563280179 /nfs/dbraw/zinc/28/01/79/563280179.db2.gz DGCDZKUPWQBPEB-LCYFTJDESA-N 0 0 301.392 3.994 50 10 DHCARN COCCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S ZINC000002820215 563313774 /nfs/dbraw/zinc/31/37/74/563313774.db2.gz QQSGKJJIWSIHRL-GXDHUFHOSA-N 0 0 321.467 3.658 50 10 DHCARN O=C(NCc1ccc(N2CCCC2)cc1)c1ccccc1Cl ZINC000010113472 563355145 /nfs/dbraw/zinc/35/51/45/563355145.db2.gz HFRWGXNNUJXXNK-UHFFFAOYSA-N 0 0 314.816 3.870 50 10 DHCARN COc1ccc(/C=C2/C(C)=NN(c3ccccc3)C2=O)cc1OC ZINC000013130005 563379031 /nfs/dbraw/zinc/37/90/31/563379031.db2.gz PEDXHPZSFZQYMI-WJDWOHSUSA-N 0 0 322.364 3.510 50 10 DHCARN CCCC[C@@H](CC)C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000013331710 563381387 /nfs/dbraw/zinc/38/13/87/563381387.db2.gz YGRJFVKJEFJESW-MRXNPFEDSA-N 0 0 318.461 3.560 50 10 DHCARN CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000013464055 563382011 /nfs/dbraw/zinc/38/20/11/563382011.db2.gz OJTBELYPPVWXML-SXGWCWSVSA-N 0 0 312.756 3.852 50 10 DHCARN CC(C)C(=O)N(Cc1ccco1)Cc1ccc(N(C)C)cc1 ZINC000032593326 563442634 /nfs/dbraw/zinc/44/26/34/563442634.db2.gz NPGVMAQGWGJLDI-UHFFFAOYSA-N 0 0 300.402 3.530 50 10 DHCARN C=COC(=O)c1sc2nc(-c3cccs3)ccc2c1N ZINC000000051320 563513860 /nfs/dbraw/zinc/51/38/60/563513860.db2.gz JUBJDRFQCUCSSQ-UHFFFAOYSA-N 0 0 302.380 3.907 50 10 DHCARN CC1=NN(c2ccccc2)C(=S)C1=CNc1ccc(O)cc1 ZINC000100719688 563599638 /nfs/dbraw/zinc/59/96/38/563599638.db2.gz ZDIMGASNRDKYCW-WJDWOHSUSA-N 0 0 309.394 3.912 50 10 DHCARN CC1=NN(c2ccccc2C)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000018193101 563652847 /nfs/dbraw/zinc/65/28/47/563652847.db2.gz LHODLURAXPMFEE-QGOAFFKASA-N 0 0 319.408 3.867 50 10 DHCARN O=C(CCc1ccccc1)NCc1ccc(N2CCCC2)cc1 ZINC000010113505 563676797 /nfs/dbraw/zinc/67/67/97/563676797.db2.gz BLWYYSXHIKQBLL-UHFFFAOYSA-N 0 0 308.425 3.536 50 10 DHCARN CCOc1cccc([C@@H]2Nc3ccccc3-c3cc(C)nn32)c1O ZINC000000817699 563720700 /nfs/dbraw/zinc/72/07/00/563720700.db2.gz FCCGRUGCOHOBTH-LJQANCHMSA-N 0 0 321.380 3.935 50 10 DHCARN CC1(C)OC(=O)C(=Cc2sc3ccccc3c2Cl)C(=O)O1 ZINC000001405736 563819480 /nfs/dbraw/zinc/81/94/80/563819480.db2.gz POAOOPFQZRRYAA-UHFFFAOYSA-N 0 0 322.769 3.774 50 10 DHCARN O=C1/C(=C\c2ccccn2)SC(=S)N1c1cccc(F)c1 ZINC000013005349 563875055 /nfs/dbraw/zinc/87/50/55/563875055.db2.gz LCPBDAYLCQXUKF-UKTHLTGXSA-N 0 0 316.382 3.627 50 10 DHCARN O=C(c1ccco1)N1N=C(c2ccco2)C[C@H]1c1ccccc1O ZINC000007616077 563917388 /nfs/dbraw/zinc/91/73/88/563917388.db2.gz SIALIHZXQKGULO-AWEZNQCLSA-N 0 0 322.320 3.570 50 10 DHCARN CC[C@H]([NH2+]Cc1ccnn1C)c1ccc(Cl)c(Cl)c1[O-] ZINC000155097426 563930532 /nfs/dbraw/zinc/93/05/32/563930532.db2.gz XZDOOAMIHMEQEM-LBPRGKRZSA-N 0 0 314.216 3.673 50 10 DHCARN Cc1cc(/C=C\C(=O)N(C)CC2CC2)c(C)n1-c1ccccc1 ZINC000096401780 563936653 /nfs/dbraw/zinc/93/66/53/563936653.db2.gz NZYWTYCJKVFTPU-QXMHVHEDSA-N 0 0 308.425 3.976 50 10 DHCARN Cc1cccc(NC(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000031091161 563944237 /nfs/dbraw/zinc/94/42/37/563944237.db2.gz SUVZJAPLDSZJBU-UHFFFAOYSA-N 0 0 309.413 3.917 50 10 DHCARN CNC(=O)N[C@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000008986711 563951950 /nfs/dbraw/zinc/95/19/50/563951950.db2.gz AJGHHNDVBIZUCP-GOSISDBHSA-N 0 0 306.365 3.564 50 10 DHCARN O=C1N[C@@H](c2ccc(N3CCCCCC3)cc2)Nc2ccccc21 ZINC000009471201 563956230 /nfs/dbraw/zinc/95/62/30/563956230.db2.gz VIDCKLDHEVHEDL-IBGZPJMESA-N 0 0 321.424 3.921 50 10 DHCARN Oc1ccccc1C1N=c2c(c3ccccc3c3ccccc23)=N1 ZINC000010233272 563958307 /nfs/dbraw/zinc/95/83/07/563958307.db2.gz KGZDFIMVQJKIPU-UHFFFAOYSA-N 0 0 310.356 3.650 50 10 DHCARN