smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H]2CC(c3cc(Cl)ccc3[O-])=NN2)cc1 ZINC000003902367 181055071 /nfs/dbraw/zinc/05/50/71/181055071.db2.gz VBUVGGBNQSKNJE-CQSZACIVSA-N -1 3 302.761 3.493 50 10 DGCAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(O)c1 ZINC000005333830 181230810 /nfs/dbraw/zinc/23/08/10/181230810.db2.gz UGUOUFTYFYPOOR-BOPFTXTBSA-N -1 3 307.353 3.419 50 10 DGCAHM O=C1N=C(N2CCCCCC2)S/C1=C/c1ccc([O-])cc1 ZINC000000069228 296354646 /nfs/dbraw/zinc/35/46/46/296354646.db2.gz NKDQHQIUCGSFNK-SDNWHVSQSA-N -1 3 302.399 3.239 50 10 DGCAHM O=[N+]([O-])c1ccc([O-])c(CN2CCC[C@H](C(F)(F)F)C2)c1 ZINC000069527866 431195895 /nfs/dbraw/zinc/19/58/95/431195895.db2.gz NOMIDKAFOMBAEY-JTQLQIEISA-N -1 3 304.268 3.075 50 10 DGCAHM C[C@H]1CCCN(C2=NC(=O)/C(=C\c3ccc([O-])cc3)S2)C1 ZINC000004616780 431299901 /nfs/dbraw/zinc/29/99/01/431299901.db2.gz DULXBHJAQXWLMK-LUHPIMIVSA-N -1 3 302.399 3.094 50 10 DGCAHM O=[N+]([O-])c1ccc([O-])c(CN2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000069527868 280369263 /nfs/dbraw/zinc/36/92/63/280369263.db2.gz NOMIDKAFOMBAEY-SNVBAGLBSA-N -1 3 304.268 3.075 50 10 DGCAHM COc1ccc(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)c([O-])c1 ZINC000253433426 432397384 /nfs/dbraw/zinc/39/73/84/432397384.db2.gz WRKNYIFADQIROU-CQSZACIVSA-N -1 3 316.382 3.160 50 10 DGCAHM C[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)C1 ZINC000000085536 290439629 /nfs/dbraw/zinc/43/96/29/290439629.db2.gz DULXBHJAQXWLMK-HOXUKUGESA-N -1 3 302.399 3.094 50 10 DGCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(Cl)cc2Cl)S1 ZINC000004819312 181156154 /nfs/dbraw/zinc/15/61/54/181156154.db2.gz BMKBKPCRJPSXBM-ONNFQVAWSA-N -1 3 315.181 3.100 50 10 DGCAHM COc1cccc([C@@H](NC(C)=O)c2ccc3cccnc3c2[O-])c1 ZINC000004949808 181178478 /nfs/dbraw/zinc/17/84/78/181178478.db2.gz XNISVWUYQDHGJO-QGZVFWFLSA-N -1 3 322.364 3.175 50 10 DGCAHM O=C1c2c([O-])ccc(O)c2C(=O)c2c(Cl)ccc(Cl)c21 ZINC000004031815 285014057 /nfs/dbraw/zinc/01/40/57/285014057.db2.gz MEHLXACDLXEVBE-UHFFFAOYSA-N -1 3 309.104 3.180 50 10 DGCAHM COc1ccc([C@@H]2CC(c3ccccc3[O-])=NN2C(C)=O)cc1 ZINC000000547046 431198462 /nfs/dbraw/zinc/19/84/62/431198462.db2.gz XVKRRWZNNASLFP-KRWDZBQOSA-N -1 3 310.353 3.098 50 10 DGCAHM O=[N+]([O-])c1ccc([O-])c(CN[C@@H]2CCCOc3ccccc32)c1 ZINC000071792582 431286821 /nfs/dbraw/zinc/28/68/21/431286821.db2.gz HPWUIYANGYRIOO-OAHLLOKOSA-N -1 3 314.341 3.304 50 10 DGCAHM NC(=O)[C@H]1CCCCN1Cc1cc(Cl)c2ccccc2c1[O-] ZINC000007988099 431373061 /nfs/dbraw/zinc/37/30/61/431373061.db2.gz CEPJMRXEBLDLBC-OAHLLOKOSA-N -1 3 318.804 3.039 50 10 DGCAHM O=C1N=C(NCc2ccccc2)SC1=Cc1ccc([O-])cc1 ZINC000013496603 431557332 /nfs/dbraw/zinc/55/73/32/431557332.db2.gz RHKRIBIRDXKLEM-XNTDXEJSSA-N -1 3 310.378 3.152 50 10 DGCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc2c(c1)OCO2 ZINC000102570199 431994821 /nfs/dbraw/zinc/99/48/21/431994821.db2.gz WSSVPJZHZCPDFV-XNTDXEJSSA-N -1 3 321.336 3.134 50 10 DGCAHM CCOc1ccccc1[C@@H]1CC(c2ccccc2[O-])=NN1C(C)=O ZINC000004942476 181176856 /nfs/dbraw/zinc/17/68/56/181176856.db2.gz XYVLHIIRNISDHS-KRWDZBQOSA-N -1 3 324.380 3.489 50 10 DGCAHM C[C@@H]1CCCN(C2=NC(=O)/C(=C\c3ccc([O-])cc3)S2)C1 ZINC000004616779 296386733 /nfs/dbraw/zinc/38/67/33/296386733.db2.gz DULXBHJAQXWLMK-ZECSTPGPSA-N -1 3 302.399 3.094 50 10 DGCAHM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=O)c3ccccc32)cc1 ZINC000096925144 276120821 /nfs/dbraw/zinc/12/08/21/276120821.db2.gz SPYZOALNZHAFMO-QGOAFFKASA-N -1 3 320.392 3.343 50 10 DGCAHM O=C1[N-]C(=O)/C(=C\c2ccc(N3CCCC3)cc2)c2ccccc21 ZINC000097086681 280278313 /nfs/dbraw/zinc/27/83/13/280278313.db2.gz FQPCNLIOZJSTTO-AQTBWJFISA-N -1 3 318.376 3.097 50 10 DGCAHM CN(C)Cc1c([O-])c(Cl)cc2c3c(c(=O)oc21)CCCC3 ZINC000020135075 282144232 /nfs/dbraw/zinc/14/42/32/282144232.db2.gz ZAEWDKBDPROWRW-UHFFFAOYSA-N -1 3 307.777 3.092 50 10 DGCAHM O=C(c1cccc(O)c1[O-])N1CC[C@H](c2c(F)cccc2F)C1 ZINC000193166770 201002002 /nfs/dbraw/zinc/00/20/02/201002002.db2.gz ZDJHKHBDSJIBIG-JTQLQIEISA-N -1 3 319.307 3.006 50 10 DGCAHM CCN1C(=O)c2ccccc2N[C@@H]1c1cc(O)c([O-])c(Cl)c1 ZINC000042186142 183239173 /nfs/dbraw/zinc/23/91/73/183239173.db2.gz HNKYQMSYAJUNAS-HNNXBMFYSA-N -1 3 318.760 3.338 50 10 DGCAHM O=[N+]([O-])c1ccc([O-])c(CNCc2ccccc2OC(F)F)c1 ZINC000058441095 184118830 /nfs/dbraw/zinc/11/88/30/184118830.db2.gz VIIMPKNYZISIGZ-UHFFFAOYSA-N -1 3 324.283 3.192 50 10 DGCAHM [O-]c1c(Cl)cc(Cl)cc1CN[C@@H]1c2ccccc2C[C@@H]1O ZINC000071792558 400370766 /nfs/dbraw/zinc/37/07/66/400370766.db2.gz HLHDGOCFMWHZFP-LSDHHAIUSA-N -1 3 324.207 3.447 50 10 DGCAHM COc1ccc(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)c([O-])c1 ZINC000000541290 431198308 /nfs/dbraw/zinc/19/83/08/431198308.db2.gz CMLFTCSZUWSSDT-KRWDZBQOSA-N -1 3 310.353 3.098 50 10 DGCAHM COc1cccc([C@@H]2CC(c3ccccc3[O-])=NN2C(C)=O)c1 ZINC000097105092 431960891 /nfs/dbraw/zinc/96/08/91/431960891.db2.gz HSXAFCMVCMYZJO-KRWDZBQOSA-N -1 3 310.353 3.098 50 10 DGCAHM Cc1cc(O)cc(C)c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000003323388 181005407 /nfs/dbraw/zinc/00/54/07/181005407.db2.gz VPJWETKFJULLEF-UHFFFAOYSA-N -1 3 311.790 3.463 50 10 DGCAHM COc1cccc([C@H](NC(C)=O)c2ccc3cccnc3c2[O-])c1 ZINC000004949806 181178204 /nfs/dbraw/zinc/17/82/04/181178204.db2.gz XNISVWUYQDHGJO-KRWDZBQOSA-N -1 3 322.364 3.175 50 10 DGCAHM O=C1N=C(Nc2ccccc2O)SC1=Cc1ccc([O-])cc1 ZINC000001774229 431237727 /nfs/dbraw/zinc/23/77/27/431237727.db2.gz UBSRZJCJTKODBX-ZROIWOOFSA-N -1 3 312.350 3.180 50 10 DGCAHM Cc1cc(CN(C)Cc2cc(-c3ccccn3)ccc2[O-])on1 ZINC000011912594 431488295 /nfs/dbraw/zinc/48/82/95/431488295.db2.gz RJKPVTRMCNJVOR-UHFFFAOYSA-N -1 3 309.369 3.383 50 10 DGCAHM COc1ccccc1[C@@H](NC(C)=O)c1ccc2cccnc2c1[O-] ZINC000000102596 180693002 /nfs/dbraw/zinc/69/30/02/180693002.db2.gz OUDPFEBQRAEMGP-GOSISDBHSA-N -1 3 322.364 3.175 50 10 DGCAHM Cc1c2ccc([O-])c(CN(C)C)c2oc(=O)c1Cc1ccccc1 ZINC000004044937 181067032 /nfs/dbraw/zinc/06/70/32/181067032.db2.gz JVXCPKHRFJHYFA-UHFFFAOYSA-N -1 3 323.392 3.459 50 10 biogenic DGCAHM CCOc1ccc([C@@H]2CC(c3ccccc3[O-])=NN2C(C)=O)cc1 ZINC000004942483 181176937 /nfs/dbraw/zinc/17/69/37/181176937.db2.gz GRQJCSLIFBXUNZ-SFHVURJKSA-N -1 3 324.380 3.489 50 10 DGCAHM CCCN(CCc1cccs1)C(=O)c1cccc(O)c1[O-] ZINC000193164796 201000900 /nfs/dbraw/zinc/00/09/00/201000900.db2.gz SDKPVOLOXNDVCC-UHFFFAOYSA-N -1 3 305.399 3.254 50 10 DGCAHM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1 ZINC000000380166 277268415 /nfs/dbraw/zinc/26/84/15/277268415.db2.gz IKOGGLYESDINJP-UHFFFAOYSA-N -1 3 305.399 3.491 50 10 DGCAHM CC(C)C(=O)N[C@H](c1ccco1)c1ccc2cccnc2c1[O-] ZINC000000446433 431183796 /nfs/dbraw/zinc/18/37/96/431183796.db2.gz PBZYAPZLINAHET-INIZCTEOSA-N -1 3 310.353 3.395 50 10 biogenic DGCAHM CCC(=O)N1N=C(c2ccc(OC)cc2[O-])C[C@H]1c1ccco1 ZINC000242302284 432818344 /nfs/dbraw/zinc/81/83/44/432818344.db2.gz YRCCUKWGILCORD-AWEZNQCLSA-N -1 3 314.341 3.082 50 10 DGCAHM O=C1[N-]C(=O)N(CCC2=CCCCC2)C(=O)C1=Cc1ccc[nH]1 ZINC000017029342 182068839 /nfs/dbraw/zinc/06/88/39/182068839.db2.gz OUPIWIIJFNLATO-KAMYIIQDSA-N -1 3 313.357 3.207 50 10 DGCAHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cccc(O)c1 ZINC000017130550 182076589 /nfs/dbraw/zinc/07/65/89/182076589.db2.gz USHOTBAQBQLFQU-YBEGLDIGSA-N -1 3 311.316 3.250 50 10 DGCAHM COc1ccccc1CNCc1cc(Br)ccc1[O-] ZINC000040477061 183074963 /nfs/dbraw/zinc/07/49/63/183074963.db2.gz HDQYHJLKEZLGHY-UHFFFAOYSA-N -1 3 322.202 3.453 50 10 DGCAHM Cc1cc(=O)oc2c1ccc([O-])c2CN(C)Cc1ccccc1 ZINC000000037965 431115195 /nfs/dbraw/zinc/11/51/95/431115195.db2.gz FDYJCKROLXALAM-UHFFFAOYSA-N -1 3 309.365 3.439 50 10 aggregator,biogenic DGCAHM [O-]c1ccc(Cl)cc1CN1CCN(Cc2ccccc2)CC1 ZINC000019635085 182134222 /nfs/dbraw/zinc/13/42/22/182134222.db2.gz CLNLJBXCSNSBRR-UHFFFAOYSA-N -1 3 316.832 3.363 50 10 DGCAHM CC[C@@H](N[C@H](C)c1nnc2n1CCCC2)c1ccccc1[O-] ZINC000156092581 400708280 /nfs/dbraw/zinc/70/82/80/400708280.db2.gz GIQPGCHGQCYAJH-TZMCWYRMSA-N -1 3 300.406 3.122 50 10 DGCAHM CC1CCN(C2=NC(=O)/C(=C\c3ccccc3[O-])S2)CC1 ZINC000004474720 181112170 /nfs/dbraw/zinc/11/21/70/181112170.db2.gz RJWRPVHASZHOOT-GXDHUFHOSA-N -1 3 302.399 3.094 50 10 DGCAHM [O-]c1ccccc1C1=NN(c2ccccc2)[C@](O)(C(F)(F)F)C1 ZINC000020446021 182217792 /nfs/dbraw/zinc/21/77/92/182217792.db2.gz UYKFPRIDDUAPJS-OAHLLOKOSA-N -1 3 322.286 3.258 50 10 DGCAHM Cc1noc(CN(Cc2ccccc2[O-])C2CCCCC2)n1 ZINC000069379981 431183646 /nfs/dbraw/zinc/18/36/46/431183646.db2.gz PYQCEEYNUMKUJX-UHFFFAOYSA-N -1 3 301.390 3.419 50 10 DGCAHM CCOC(=O)c1[n-]c2ccccc2c1/N=N/N1CCSCC1 ZINC000000500294 431193128 /nfs/dbraw/zinc/19/31/28/431193128.db2.gz YQWVJGVOHAIZML-ISLYRVAYSA-N -1 3 318.402 3.392 50 10 DGCAHM CC1CCN(C2=NC(=O)/C(=C\c3ccc([O-])cc3)S2)CC1 ZINC000005825943 431315320 /nfs/dbraw/zinc/31/53/20/431315320.db2.gz YXVQVHPYLWLIEP-GXDHUFHOSA-N -1 3 302.399 3.094 50 10 DGCAHM CCN(Cc1cc(Br)ccc1[O-])c1nccc(C)n1 ZINC000089602646 431872144 /nfs/dbraw/zinc/87/21/44/431872144.db2.gz YNAAUPFLKSMAOV-UHFFFAOYSA-N -1 3 322.206 3.280 50 10 DGCAHM CN(C)CCN(Cc1ccsc1)Cc1cccc(F)c1[O-] ZINC000055107460 431977180 /nfs/dbraw/zinc/97/71/80/431977180.db2.gz ABJWCTQMZJJCEK-UHFFFAOYSA-N -1 3 308.422 3.157 50 10 DGCAHM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=O)c3ccccc32)cc1 ZINC000015661953 182010320 /nfs/dbraw/zinc/01/03/20/182010320.db2.gz SPYZOALNZHAFMO-AQTBWJFISA-N -1 3 320.392 3.343 50 10 DGCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc2c(c1)OCO2 ZINC000018212571 182098590 /nfs/dbraw/zinc/09/85/90/182098590.db2.gz WSSVPJZHZCPDFV-GDNBJRDFSA-N -1 3 321.336 3.134 50 10 DGCAHM CC[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccccc1[O-] ZINC000156092362 400708663 /nfs/dbraw/zinc/70/86/63/400708663.db2.gz GIQPGCHGQCYAJH-GXTWGEPZSA-N -1 3 300.406 3.122 50 10 DGCAHM COc1ccc([C@H](NC(C)=O)c2ccc3cccnc3c2[O-])cc1 ZINC000000102609 431126033 /nfs/dbraw/zinc/12/60/33/431126033.db2.gz XZXZWEGKYGICGQ-KRWDZBQOSA-N -1 3 322.364 3.175 50 10 biogenic DGCAHM COc1ccc(C2=NN[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000000540264 431198568 /nfs/dbraw/zinc/19/85/68/431198568.db2.gz BEYRXDAXFPIQOD-HNNXBMFYSA-N -1 3 302.761 3.493 50 10 DGCAHM COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccccc3)C2)c([O-])c1 ZINC000000541289 431199030 /nfs/dbraw/zinc/19/90/30/431199030.db2.gz CMLFTCSZUWSSDT-QGZVFWFLSA-N -1 3 310.353 3.098 50 10 DGCAHM COc1ccc([C@H]2CC(c3ccccc3[O-])=NN2C(C)=O)cc1 ZINC000000547045 431199269 /nfs/dbraw/zinc/19/92/69/431199269.db2.gz XVKRRWZNNASLFP-QGZVFWFLSA-N -1 3 310.353 3.098 50 10 DGCAHM Cc1c(N[C@@H](C)c2ccccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000000285502 431158836 /nfs/dbraw/zinc/15/88/36/431158836.db2.gz CXJGRVNUWQTPBB-ZDUSSCGKSA-N -1 3 323.396 3.363 50 10 DGCAHM COc1cccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c1 ZINC000100821559 431982961 /nfs/dbraw/zinc/98/29/61/431982961.db2.gz FXCMWXLFSZRSNT-SFQUDFHCSA-N -1 3 307.353 3.414 50 10 DGCAHM O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1ccc(C(F)(F)F)cc1 ZINC000100408780 431981822 /nfs/dbraw/zinc/98/18/22/431981822.db2.gz HEZWGTIYBGODTP-VMPITWQZSA-N -1 3 323.196 3.049 50 10 DGCAHM CCC1=N[C@@H](c2cc(Br)ccc2[O-])N(O)C1(C)C ZINC000023115361 182348775 /nfs/dbraw/zinc/34/87/75/182348775.db2.gz SOAGDTZMWSMMTQ-GFCCVEGCSA-N -1 3 313.195 3.488 50 10 DGCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2c(Cl)cccc2Cl)S1 ZINC000004492248 277023823 /nfs/dbraw/zinc/02/38/23/277023823.db2.gz PJGNGQGGQWVSTJ-BJMVGYQFSA-N -1 3 315.181 3.100 50 10 DGCAHM COc1cc(Br)cc(CNCc2ccco2)c1[O-] ZINC000069599339 431203543 /nfs/dbraw/zinc/20/35/43/431203543.db2.gz IJCKATNDQZZZCS-UHFFFAOYSA-N -1 3 312.163 3.046 50 10 DGCAHM O=C1c2ccccc2C(=O)C1(O)[N-]c1cccc2ccccc21 ZINC000003147879 431285085 /nfs/dbraw/zinc/28/50/85/431285085.db2.gz ZWISZZKQGLTEEE-UHFFFAOYSA-N -1 3 303.317 3.020 50 10 DGCAHM Cc1ccc(C)n1-c1ccc(C(=O)Nc2ncccc2[O-])cc1 ZINC000024864149 182393043 /nfs/dbraw/zinc/39/30/43/182393043.db2.gz WBUPHPHKZHKNKK-UHFFFAOYSA-N -1 3 307.353 3.447 50 10 DGCAHM Cc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C)cc1O ZINC000000092462 431121154 /nfs/dbraw/zinc/12/11/54/431121154.db2.gz PEDDDCGNFUBLBY-UHFFFAOYSA-N -1 3 311.790 3.463 50 10 DGCAHM CC(=O)N[C@@H](c1ccc(C)cc1)c1ccc2cccnc2c1[O-] ZINC000000102639 431126825 /nfs/dbraw/zinc/12/68/25/431126825.db2.gz PMYLAQSGBOUTCD-KRWDZBQOSA-N -1 3 306.365 3.474 50 10 DGCAHM Cc1c(N[C@H](C)c2ccccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000000285503 431160190 /nfs/dbraw/zinc/16/01/90/431160190.db2.gz CXJGRVNUWQTPBB-CYBMUJFWSA-N -1 3 323.396 3.363 50 10 DGCAHM CCOc1ccc([C@H]2CC(c3ccccc3[O-])=NN2C(C)=O)cc1 ZINC000004942484 181177022 /nfs/dbraw/zinc/17/70/22/181177022.db2.gz GRQJCSLIFBXUNZ-GOSISDBHSA-N -1 3 324.380 3.489 50 10 DGCAHM CCN1C(=O)c2ccccc2N[C@H]1c1cc(O)c([O-])c(Cl)c1 ZINC000042186140 183239188 /nfs/dbraw/zinc/23/91/88/183239188.db2.gz HNKYQMSYAJUNAS-OAHLLOKOSA-N -1 3 318.760 3.338 50 10 DGCAHM Cc1cc([N-]S(=O)(=O)c2ccccc2)c(C)c(Cl)c1O ZINC000000193486 431142441 /nfs/dbraw/zinc/14/24/41/431142441.db2.gz SDSUWSPCHAFZNZ-UHFFFAOYSA-N -1 3 311.790 3.463 50 10 DGCAHM CC(C)C(=O)N[C@@H](c1ccco1)c1ccc2cccnc2c1[O-] ZINC000000446434 431184082 /nfs/dbraw/zinc/18/40/82/431184082.db2.gz PBZYAPZLINAHET-MRXNPFEDSA-N -1 3 310.353 3.395 50 10 biogenic DGCAHM [O-]c1ccc2cc(Br)ccc2c1CN1CCOCC1 ZINC000025285858 431651087 /nfs/dbraw/zinc/65/10/87/431651087.db2.gz NNWSWCYZKPSEBI-UHFFFAOYSA-N -1 3 322.202 3.140 50 10 DGCAHM O=C([O-])C1CC[NH+]([C@@H](c2ccccc2)c2ccccc2[O-])CC1 ZINC000097143820 431963567 /nfs/dbraw/zinc/96/35/67/431963567.db2.gz XNLWPORHWAPVLA-SFHVURJKSA-N -1 3 311.381 3.278 50 10 DGCAHM CC(=O)N[C@H](c1ccco1)c1cc(Cl)c2cccnc2c1[O-] ZINC000002470679 655686513 /nfs/dbraw/zinc/68/65/13/655686513.db2.gz DQTIFNBWFWGMEC-AWEZNQCLSA-N -1 3 316.744 3.412 50 10 DGCAHM COc1cccc([O-])c1[C@H]1NCc2ccccc2-n2cccc21 ZINC000000104527 431125402 /nfs/dbraw/zinc/12/54/02/431125402.db2.gz UPKPJXUXUAWMAI-IBGZPJMESA-N -1 3 306.365 3.384 50 10 DGCAHM C[C@@H]1CCCN(C2=NC(=O)/C(=C/c3ccccc3[O-])S2)C1 ZINC000000462422 431188547 /nfs/dbraw/zinc/18/85/47/431188547.db2.gz XGCXCIWVIAZGSB-RLIURORJSA-N -1 3 302.399 3.094 50 10 DGCAHM NC(=O)[C@@H]1CCCCN1Cc1cc(Cl)c2ccccc2c1[O-] ZINC000007988100 431373027 /nfs/dbraw/zinc/37/30/27/431373027.db2.gz CEPJMRXEBLDLBC-HNNXBMFYSA-N -1 3 318.804 3.039 50 10 DGCAHM [O-]c1c(CN2CCN(c3ccccc3)CC2)ccc2cccnc21 ZINC000054260495 431968500 /nfs/dbraw/zinc/96/85/00/431968500.db2.gz RNXZIQYCZLCPKB-UHFFFAOYSA-N -1 3 319.408 3.263 50 10 DGCAHM COc1cc([C@H]2CC(c3cc(Cl)ccc3[O-])=NN2)ccc1O ZINC000105850670 1083112188 /nfs/dbraw/zinc/11/21/88/1083112188.db2.gz FRLMNEJVHPMOPC-GFCCVEGCSA-N -1 3 318.760 3.199 50 10 DGCAHM [O-]c1ccc(Br)cc1CNc1ccc2c(c1)OCO2 ZINC000000032307 180672532 /nfs/dbraw/zinc/67/25/32/180672532.db2.gz BZEJRAMJXJSULD-UHFFFAOYSA-N -1 3 322.158 3.496 50 10 DGCAHM O=C1N=C(N2CCCCCC2)S/C1=C\c1ccc([O-])cc1 ZINC000022135318 182310689 /nfs/dbraw/zinc/31/06/89/182310689.db2.gz NKDQHQIUCGSFNK-KAMYIIQDSA-N -1 3 302.399 3.239 50 10 DGCAHM CS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2[O-])cc1 ZINC000021052478 431629736 /nfs/dbraw/zinc/62/97/36/431629736.db2.gz HCTKSIUQQHVGGX-UHFFFAOYSA-N -1 3 311.790 3.061 50 10 DGCAHM [O-]c1c([C@H](c2ccccc2)N2CCOCC2)ccc2cccnc21 ZINC000019680925 501086371 /nfs/dbraw/zinc/08/63/71/501086371.db2.gz QEEPFVBIIRLELX-IBGZPJMESA-N -1 3 320.392 3.362 50 10 DGCAHM COc1ccc([O-])c([C@@H]2NN=C(Cc3ccccc3)S2)c1 ZINC000000275216 180745296 /nfs/dbraw/zinc/74/52/96/180745296.db2.gz QCEBWBMBZVQITE-MRXNPFEDSA-N -1 3 300.383 3.292 50 10 DGCAHM Cc1c(C)c([N-]S(=O)(=O)c2ccccc2)cc(Cl)c1O ZINC000000065413 431117457 /nfs/dbraw/zinc/11/74/57/431117457.db2.gz LEILQUVZVYXNRY-UHFFFAOYSA-N -1 3 311.790 3.463 50 10 DGCAHM COc1ccccc1[C@H](C)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000071792491 431285528 /nfs/dbraw/zinc/28/55/28/431285528.db2.gz KWERDVPEYGOYRM-NSHDSACASA-N -1 3 302.330 3.160 50 10 DGCAHM Cc1c(C)c2cc(Cl)c([O-])c(CN3CCCC3)c2oc1=O ZINC000020332469 431623420 /nfs/dbraw/zinc/62/34/20/431623420.db2.gz GDPIQKMVQJDGKQ-UHFFFAOYSA-N -1 3 307.777 3.365 50 10 DGCAHM COc1ccc(C2=NN(C(C)=O)[C@H](c3cccs3)C2)c([O-])c1 ZINC000253433425 432396996 /nfs/dbraw/zinc/39/69/96/432396996.db2.gz WRKNYIFADQIROU-AWEZNQCLSA-N -1 3 316.382 3.160 50 10 DGCAHM Cc1ccc2[nH]c(SCC(=O)c3ccc([O-])c(O)c3)nc2c1 ZINC000005357066 181233698 /nfs/dbraw/zinc/23/36/98/181233698.db2.gz YQJKHELSAOXDAS-UHFFFAOYSA-N -1 3 314.366 3.258 50 10 DGCAHM Cc1ccc2nc(SCC(=O)c3ccc([O-])c(O)c3)[nH]c2c1 ZINC000005357066 181233699 /nfs/dbraw/zinc/23/36/99/181233699.db2.gz YQJKHELSAOXDAS-UHFFFAOYSA-N -1 3 314.366 3.258 50 10 DGCAHM [O-]c1ccc(F)cc1CNc1ccccc1N1CCC(O)CC1 ZINC000187941865 200180459 /nfs/dbraw/zinc/18/04/59/200180459.db2.gz JPUIFNZFYVJAGD-UHFFFAOYSA-N -1 3 316.376 3.105 50 10 DGCAHM CCc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCCC1 ZINC000020327878 182208608 /nfs/dbraw/zinc/20/86/08/182208608.db2.gz UFBXKTSJVCPAQD-UHFFFAOYSA-N -1 3 307.777 3.310 50 10 aggregator DGCAHM O=c1oc2c(cc(Cl)c([O-])c2CN2CCCC2)c2c1CCC2 ZINC000020134510 285227965 /nfs/dbraw/zinc/22/79/65/285227965.db2.gz QKKLEPZJDKEPEJ-UHFFFAOYSA-N -1 3 319.788 3.237 50 10 DGCAHM [O-]c1ccc2ccccc2c1[C@@H](c1cccnc1)N1CCOCC1 ZINC000025702033 285391132 /nfs/dbraw/zinc/39/11/32/285391132.db2.gz QYGOXPAMLAJPAB-HXUWFJFHSA-N -1 3 320.392 3.362 50 10 DGCAHM Cc1cccc(-c2noc(CN(C)Cc3ccccc3[O-])n2)c1 ZINC000055386126 431981203 /nfs/dbraw/zinc/98/12/03/431981203.db2.gz NIQVRJAZFWAAST-UHFFFAOYSA-N -1 3 309.369 3.383 50 10 DGCAHM Cc1cccc(NC2CCN(C(=O)c3cc([O-])cs3)CC2)c1 ZINC000102732635 431996991 /nfs/dbraw/zinc/99/69/91/431996991.db2.gz FGHOWOUIHYGCIE-UHFFFAOYSA-N -1 3 316.426 3.479 50 10 DGCAHM C[C@H]1CN(Cc2cc(Cl)c3cccnc3c2[O-])C[C@H](C)O1 ZINC000021673367 182283233 /nfs/dbraw/zinc/28/32/33/182283233.db2.gz PCCVHSWUQGFJHE-QWRGUYRKSA-N -1 3 306.793 3.203 50 10 DGCAHM CC1(C)OC(=O)C(=N[N-]c2ccc(Cl)c(Cl)c2)C(=O)O1 ZINC000100938222 256567154 /nfs/dbraw/zinc/56/71/54/256567154.db2.gz GVWGTZFUGNEEBK-FOCLMDBBSA-N -1 3 317.128 3.282 50 10 DGCAHM [O-]c1ccccc1C1=Nn2c(nnc2-c2ccccc2)SC1 ZINC000004868729 181166377 /nfs/dbraw/zinc/16/63/77/181166377.db2.gz HESUTTAGUNPEBE-UHFFFAOYSA-N -1 3 308.366 3.009 50 10 DGCAHM CCC1=N[C@H](c2cc(Br)ccc2[O-])N(O)C1(C)C ZINC000023115363 182348268 /nfs/dbraw/zinc/34/82/68/182348268.db2.gz SOAGDTZMWSMMTQ-LBPRGKRZSA-N -1 3 313.195 3.488 50 10 DGCAHM CCOC(=O)c1c(C)n(C)c2c1c([O-])c(O)c(Cl)c2Cl ZINC000000478384 400079485 /nfs/dbraw/zinc/07/94/85/400079485.db2.gz OYPSLECJTVLQMP-UHFFFAOYSA-N -1 3 318.156 3.381 50 10 DGCAHM CC(=O)N[C@@H](c1ccccc1C)c1ccc2cccnc2c1[O-] ZINC000000102683 431125964 /nfs/dbraw/zinc/12/59/64/431125964.db2.gz RUBRUMZZKQZOAC-SFHVURJKSA-N -1 3 306.365 3.474 50 10 DGCAHM CC(=O)N[C@@H](c1ccc(F)cc1)c1ccc2cccnc2c1[O-] ZINC000000444544 431182426 /nfs/dbraw/zinc/18/24/26/431182426.db2.gz QESNZRSXQKRWFA-INIZCTEOSA-N -1 3 310.328 3.305 50 10 DGCAHM COc1ccccc1[C@@H]1CC(c2cc(Cl)ccc2[O-])=NN1 ZINC000000462412 431188588 /nfs/dbraw/zinc/18/85/88/431188588.db2.gz JWFLLVHSWBGEKX-ZDUSSCGKSA-N -1 3 302.761 3.493 50 10 DGCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccoc2)=NN1 ZINC000004275485 181090861 /nfs/dbraw/zinc/09/08/61/181090861.db2.gz BUHIIUIJIQSQID-LBPRGKRZSA-N -1 3 307.147 3.186 50 10 DGCAHM O=C([O-])C1CC[NH+]([C@H](c2ccccc2)c2ccccc2[O-])CC1 ZINC000097143822 295983921 /nfs/dbraw/zinc/98/39/21/295983921.db2.gz XNLWPORHWAPVLA-GOSISDBHSA-N -1 3 311.381 3.278 50 10 DGCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2c(Cl)cccc2Cl)S1 ZINC000000071277 278086491 /nfs/dbraw/zinc/08/64/91/278086491.db2.gz PJGNGQGGQWVSTJ-YHYXMXQVSA-N -1 3 315.181 3.100 50 10 DGCAHM Cc1cc([O-])c(/C=C2\SC(=S)N(C)C2=O)c(C)c1Cl ZINC000033314217 278735680 /nfs/dbraw/zinc/73/56/80/278735680.db2.gz GSFJGVKXBILFNU-YHYXMXQVSA-N -1 3 313.831 3.493 50 10 DGCAHM COc1cccc2c1C(=O)c1c([O-])c3ccccc3c(O)c1C2=O ZINC000004026692 431298289 /nfs/dbraw/zinc/29/82/89/431298289.db2.gz ISTYHDDFNKEPGD-UHFFFAOYSA-N -1 3 320.300 3.035 50 10 biogenic DGCAHM COc1cccc2c1C(=O)c1c(O)c3ccccc3c([O-])c1C2=O ZINC000004026692 431298296 /nfs/dbraw/zinc/29/82/96/431298296.db2.gz ISTYHDDFNKEPGD-UHFFFAOYSA-N -1 3 320.300 3.035 50 10 biogenic DGCAHM O=C(N[C@@H](c1ccccc1)c1cccnc1)c1cccc(O)c1[O-] ZINC000193018603 432440174 /nfs/dbraw/zinc/44/01/74/432440174.db2.gz CVRGBRJXQNUTKL-KRWDZBQOSA-N -1 3 320.348 3.012 50 10 DGCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(C(C)(C)C)cc2)S1 ZINC000006195727 181318453 /nfs/dbraw/zinc/31/84/53/181318453.db2.gz WBUVMTOAGJADPK-UKTHLTGXSA-N -1 3 302.399 3.091 50 10 DGCAHM CC[C@H](N[C@H](C)c1nnc2n1CCCC2)c1ccccc1[O-] ZINC000156092465 400708610 /nfs/dbraw/zinc/70/86/10/400708610.db2.gz GIQPGCHGQCYAJH-OCCSQVGLSA-N -1 3 300.406 3.122 50 10 DGCAHM COc1ccccc1[C@H]1CC(c2cc(Cl)ccc2[O-])=NN1 ZINC000000462411 431189555 /nfs/dbraw/zinc/18/95/55/431189555.db2.gz JWFLLVHSWBGEKX-CYBMUJFWSA-N -1 3 302.761 3.493 50 10 DGCAHM O=C1N=C(Nc2ccc(O)cc2)SC1=Cc1ccc([O-])cc1 ZINC000001280954 431216747 /nfs/dbraw/zinc/21/67/47/431216747.db2.gz LVUDRWMKTHYRLN-ZROIWOOFSA-N -1 3 312.350 3.180 50 10 DGCAHM Cc1ccc(-c2nnc3n2N=C(c2ccccc2[O-])CS3)cc1 ZINC000009288417 431428242 /nfs/dbraw/zinc/42/82/42/431428242.db2.gz SAJRXYLQJCYBAF-UHFFFAOYSA-N -1 3 322.393 3.317 50 10 DGCAHM Cc1cc(Br)c2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000227156795 280307131 /nfs/dbraw/zinc/30/71/31/280307131.db2.gz UJEWHDJEZDSXGJ-UHFFFAOYSA-N -1 3 317.138 3.239 50 10 DGCAHM O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1ccc(C(F)(F)F)cc1 ZINC000100329344 431981593 /nfs/dbraw/zinc/98/15/93/431981593.db2.gz HEZWGTIYBGODTP-YVMONPNESA-N -1 3 323.196 3.049 50 10 DGCAHM [O-]c1c([C@@H](c2ccccc2)N2CCOCC2)ccc2cccnc21 ZINC000019680928 304844534 /nfs/dbraw/zinc/84/45/34/304844534.db2.gz QEEPFVBIIRLELX-LJQANCHMSA-N -1 3 320.392 3.362 50 10 DGCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccoc2)=NN1 ZINC000004275486 181090921 /nfs/dbraw/zinc/09/09/21/181090921.db2.gz BUHIIUIJIQSQID-GFCCVEGCSA-N -1 3 307.147 3.186 50 10 DGCAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(O)cc2C)c(C)c1 ZINC000004735798 181144736 /nfs/dbraw/zinc/14/47/36/181144736.db2.gz JOLQVCSACHHEIT-UHFFFAOYSA-N -1 3 305.399 3.427 50 10 DGCAHM O=[N+]([O-])c1cnc(Sc2nnc(-c3cccs3)[n-]2)s1 ZINC000002147563 431246406 /nfs/dbraw/zinc/24/64/06/431246406.db2.gz JPKIXQYTMUWIFM-UHFFFAOYSA-N -1 3 311.373 3.049 50 10 DGCAHM O=[N+]([O-])c1cnc(Sc2nc(-c3cccs3)n[n-]2)s1 ZINC000002147563 431246413 /nfs/dbraw/zinc/24/64/13/431246413.db2.gz JPKIXQYTMUWIFM-UHFFFAOYSA-N -1 3 311.373 3.049 50 10 DGCAHM O=[N+]([O-])c1cnc(Sc2n[n-]c(-c3cccs3)n2)s1 ZINC000002147563 431246418 /nfs/dbraw/zinc/24/64/18/431246418.db2.gz JPKIXQYTMUWIFM-UHFFFAOYSA-N -1 3 311.373 3.049 50 10 DGCAHM COc1ccccc1NC(=O)c1cc2ccccc2c(N)c1[O-] ZINC000030834331 431747172 /nfs/dbraw/zinc/74/71/72/431747172.db2.gz MNUVMVRTQKRCTG-UHFFFAOYSA-N -1 3 308.337 3.389 50 10 DGCAHM CCOc1ccccc1[C@H]1CC(c2ccccc2[O-])=NN1C(C)=O ZINC000004942477 181176888 /nfs/dbraw/zinc/17/68/88/181176888.db2.gz XYVLHIIRNISDHS-QGZVFWFLSA-N -1 3 324.380 3.489 50 10 DGCAHM C[C@@H]1CN(Cc2cc(Cl)c3cccnc3c2[O-])C[C@@H](C)O1 ZINC000021673359 182283245 /nfs/dbraw/zinc/28/32/45/182283245.db2.gz PCCVHSWUQGFJHE-GHMZBOCLSA-N -1 3 306.793 3.203 50 10 DGCAHM O=C1N=C(N2CCCCCC2)S/C1=C/c1ccccc1[O-] ZINC000000063974 431116392 /nfs/dbraw/zinc/11/63/92/431116392.db2.gz DHDPQLHDIHKBLD-SDNWHVSQSA-N -1 3 302.399 3.239 50 10 DGCAHM CC1CCN(C2=NC(=O)/C(=C/c3ccccc3[O-])S2)CC1 ZINC000000063516 431117841 /nfs/dbraw/zinc/11/78/41/431117841.db2.gz RJWRPVHASZHOOT-UVTDQMKNSA-N -1 3 302.399 3.094 50 10 DGCAHM O=[N+]([O-])c1ccc([O-])c(CN[C@H]2CCCOc3ccccc32)c1 ZINC000071792583 431288184 /nfs/dbraw/zinc/28/81/84/431288184.db2.gz HPWUIYANGYRIOO-HNNXBMFYSA-N -1 3 314.341 3.304 50 10 DGCAHM CCC(=O)N1N=C(c2ccc(OC)cc2[O-])C[C@@H]1c1ccco1 ZINC000242302285 432818257 /nfs/dbraw/zinc/81/82/57/432818257.db2.gz YRCCUKWGILCORD-CQSZACIVSA-N -1 3 314.341 3.082 50 10 DGCAHM COc1ccccc1[C@H](NC(C)=O)c1ccc2cccnc2c1[O-] ZINC000000102592 431124511 /nfs/dbraw/zinc/12/45/11/431124511.db2.gz OUDPFEBQRAEMGP-SFHVURJKSA-N -1 3 322.364 3.175 50 10 DGCAHM CC(=O)N[C@H](c1ccccc1C)c1ccc2cccnc2c1[O-] ZINC000000102688 431124768 /nfs/dbraw/zinc/12/47/68/431124768.db2.gz RUBRUMZZKQZOAC-GOSISDBHSA-N -1 3 306.365 3.474 50 10 DGCAHM Cc1noc(C)c1CNCc1cc(Br)ccc1[O-] ZINC000078394155 431664672 /nfs/dbraw/zinc/66/46/72/431664672.db2.gz LYDOWBMMDUZLFX-UHFFFAOYSA-N -1 3 311.179 3.049 50 10 DGCAHM [O-]c1ccc(Cl)cc1CN1CCN(c2ccccc2)CC1 ZINC000055292389 431979705 /nfs/dbraw/zinc/97/97/05/431979705.db2.gz CSUPHFZZCVUASD-UHFFFAOYSA-N -1 3 302.805 3.368 50 10 DGCAHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cccc(O)c1 ZINC000100148820 431981144 /nfs/dbraw/zinc/98/11/44/431981144.db2.gz USHOTBAQBQLFQU-MHWRWJLKSA-N -1 3 311.316 3.250 50 10 DGCAHM CC1(C)OC(=O)C(=N[N-]c2ccc(Cl)c(Cl)c2)C(=O)O1 ZINC000245239893 432824603 /nfs/dbraw/zinc/82/46/03/432824603.db2.gz GVWGTZFUGNEEBK-UHFFFAOYSA-N -1 3 317.128 3.282 50 10 DGCAHM N=C1/C(=C\c2ccc([O-])cc2)C(=O)N=C2Sc3ccccc3N21 ZINC000005370029 283269813 /nfs/dbraw/zinc/26/98/13/283269813.db2.gz PTQNZCBHLFGDAJ-XNNMEOQWSA-N -1 3 321.361 3.261 50 10 DGCAHM Cc1cc([O-])c(/C=C2/SC(=S)N(C)C2=O)c(C)c1Cl ZINC000001152083 291968031 /nfs/dbraw/zinc/96/80/31/291968031.db2.gz GSFJGVKXBILFNU-BJMVGYQFSA-N -1 3 313.831 3.493 50 10 DGCAHM CC[C@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccccc1[O-] ZINC000156092277 400708476 /nfs/dbraw/zinc/70/84/76/400708476.db2.gz GIQPGCHGQCYAJH-JSGCOSHPSA-N -1 3 300.406 3.122 50 10 DGCAHM COc1cccc([C@H]2CC(c3ccccc3[O-])=NN2C(C)=O)c1 ZINC000097105093 431960724 /nfs/dbraw/zinc/96/07/24/431960724.db2.gz HSXAFCMVCMYZJO-QGZVFWFLSA-N -1 3 310.353 3.098 50 10 DGCAHM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccc(O)cc2)c1C ZINC000001052719 301180879 /nfs/dbraw/zinc/18/08/79/301180879.db2.gz XNUJROILWFEOKB-UHFFFAOYSA-N -1 3 305.399 3.427 50 10 DGCAHM CC(=O)N[C@@H](c1ccco1)c1cc(Cl)c2cccnc2c1[O-] ZINC000000087256 658237189 /nfs/dbraw/zinc/23/71/89/658237189.db2.gz DQTIFNBWFWGMEC-CQSZACIVSA-N -1 3 316.744 3.412 50 10 DGCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(Cl)c(Cl)c2)S1 ZINC000006195693 181318610 /nfs/dbraw/zinc/31/86/10/181318610.db2.gz AMDLSARQEFZWIX-BJMVGYQFSA-N -1 3 315.181 3.100 50 10 DGCAHM COc1ccc([C@@H](NC(C)=O)c2ccc3cccnc3c2[O-])cc1 ZINC000000102615 431124889 /nfs/dbraw/zinc/12/48/89/431124889.db2.gz XZXZWEGKYGICGQ-QGZVFWFLSA-N -1 3 322.364 3.175 50 10 biogenic DGCAHM O=c1[n-]c(CSc2nccs2)nc2c3ccccc3oc21 ZINC000069452458 431187225 /nfs/dbraw/zinc/18/72/25/431187225.db2.gz CGJWJDGPGBBHIM-UHFFFAOYSA-N -1 3 315.379 3.418 50 10 DGCAHM O=C1N=C(N2CCCCCC2)S/C1=C\c1ccccc1[O-] ZINC000013547672 431555991 /nfs/dbraw/zinc/55/59/91/431555991.db2.gz DHDPQLHDIHKBLD-KAMYIIQDSA-N -1 3 302.399 3.239 50 10 DGCAHM COCCN(Cc1ccccc1F)Cc1c([O-])cccc1OC ZINC000055042463 431975050 /nfs/dbraw/zinc/97/50/50/431975050.db2.gz QEULJDBSBWSPGO-UHFFFAOYSA-N -1 3 319.376 3.189 50 10 DGCAHM COc1ccc(C2=NN[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000000540263 331463649 /nfs/dbraw/zinc/46/36/49/331463649.db2.gz BEYRXDAXFPIQOD-OAHLLOKOSA-N -1 3 302.761 3.493 50 10 DGCAHM CN(C)Cc1c2c(C(=O)c3cccs3)coc2ccc1[O-] ZINC000019638099 182134579 /nfs/dbraw/zinc/13/45/79/182134579.db2.gz PGSBCVFHBPAEHA-UHFFFAOYSA-N -1 3 301.367 3.493 50 10 DGCAHM Cc1c(C)c([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000000092465 431121966 /nfs/dbraw/zinc/12/19/66/431121966.db2.gz PFYBFFBATJZYNJ-UHFFFAOYSA-N -1 3 311.790 3.463 50 10 DGCAHM CCN(CC)Cc1c([O-])c(Cl)cc2c3c(c(=O)oc21)CCC3 ZINC000020135138 279136288 /nfs/dbraw/zinc/13/62/88/279136288.db2.gz WHSIJRGPMOMCCX-UHFFFAOYSA-N -1 3 321.804 3.483 50 10 DGCAHM O=C1[N-]C(=O)/C(=C/c2ccc(N3CCCC3)cc2)c2ccccc21 ZINC000031644244 280278111 /nfs/dbraw/zinc/27/81/11/280278111.db2.gz FQPCNLIOZJSTTO-QGOAFFKASA-N -1 3 318.376 3.097 50 10 DGCAHM Cc1ccc(/C=C\S(=O)(=O)Nc2ccc([O-])cc2F)cc1 ZINC000222243163 432672095 /nfs/dbraw/zinc/67/20/95/432672095.db2.gz LPXKLAJTHUQIKG-HJWRWDBZSA-N -1 3 307.346 3.252 50 10 DGCAHM CC1(C)OC(=O)C(=N[N-]c2ccc(Cl)c(Cl)c2)C(=O)O1 ZINC000100938218 256567063 /nfs/dbraw/zinc/56/70/63/256567063.db2.gz GVWGTZFUGNEEBK-NXVVXOECSA-N -1 3 317.128 3.282 50 10 DGCAHM COc1ccccc1[C@@H](C)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000071792492 431287658 /nfs/dbraw/zinc/28/76/58/431287658.db2.gz KWERDVPEYGOYRM-LLVKDONJSA-N -1 3 302.330 3.160 50 10 DGCAHM [O-]c1ccccc1[C@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000012998205 431541459 /nfs/dbraw/zinc/54/14/59/431541459.db2.gz LGACAMGKXBAKFO-KRWDZBQOSA-N -1 3 303.789 3.467 50 10 DGCAHM [O-]c1ccc(Br)cc1CN1CC(C(F)(F)F)C1 ZINC000585117229 1095011715 /nfs/dbraw/zinc/01/17/15/1095011715.db2.gz VOPATLICWXQPJT-UHFFFAOYSA-N -1 3 310.113 3.149 50 10 DGCAHM C[C@@H]1CCCN(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)C1 ZINC000000085542 287345023 /nfs/dbraw/zinc/34/50/23/287345023.db2.gz DULXBHJAQXWLMK-RLIURORJSA-N -1 3 302.399 3.094 50 10 DGCAHM COc1ccc([O-])c([C@H]2NN=C(Cc3ccccc3)S2)c1 ZINC000000275212 431160632 /nfs/dbraw/zinc/16/06/32/431160632.db2.gz QCEBWBMBZVQITE-INIZCTEOSA-N -1 3 300.383 3.292 50 10 DGCAHM C[C@@H]1CN(Cc2cc(Cl)c3cccnc3c2[O-])C[C@H](C)O1 ZINC000013060049 431547175 /nfs/dbraw/zinc/54/71/75/431547175.db2.gz PCCVHSWUQGFJHE-PHIMTYICSA-N -1 3 306.793 3.203 50 10 DGCAHM Cc1cc([N-]S(=O)(=O)c2cccc(Cl)c2C)ccc1O ZINC000095429789 185362680 /nfs/dbraw/zinc/36/26/80/185362680.db2.gz CZDNDABKGQRHNO-UHFFFAOYSA-N -1 3 311.790 3.463 50 10 DGCAHM COc1ccc(CNCc2cc(Cl)ccc2[O-])c(OC)c1 ZINC000040477035 183075366 /nfs/dbraw/zinc/07/53/66/183075366.db2.gz XZPZVSBAAVVECU-UHFFFAOYSA-N -1 3 307.777 3.353 50 10 DGCAHM [O-]c1ccccc1C1=NN(c2ccccc2)[C@@](O)(C(F)(F)F)C1 ZINC000020446017 285397602 /nfs/dbraw/zinc/39/76/02/285397602.db2.gz UYKFPRIDDUAPJS-HNNXBMFYSA-N -1 3 322.286 3.258 50 10 DGCAHM [O-]c1c(Cl)cc(Cl)cc1CNCc1ccccc1CO ZINC000071792555 431287857 /nfs/dbraw/zinc/28/78/57/431287857.db2.gz ASODOLKFIBRHJU-UHFFFAOYSA-N -1 3 312.196 3.481 50 10 DGCAHM Cc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCCCC1 ZINC000019789528 431620099 /nfs/dbraw/zinc/62/00/99/431620099.db2.gz KTTAQVUVZWEFEQ-UHFFFAOYSA-N -1 3 307.777 3.446 50 10 DGCAHM Cn1c(-c2ccc(O)c(O)c2)cs/c1=N\c1ccc([O-])cc1 ZINC000101728945 431988819 /nfs/dbraw/zinc/98/88/19/431988819.db2.gz VTMPZYKMSOOPLN-MSUUIHNZSA-N -1 3 314.366 3.103 50 10 DGCAHM COc1cc([C@@H]2CC(c3cc(Cl)ccc3[O-])=NN2)ccc1O ZINC000105850668 1083112428 /nfs/dbraw/zinc/11/24/28/1083112428.db2.gz FRLMNEJVHPMOPC-LBPRGKRZSA-N -1 3 318.760 3.199 50 10 DGCAHM O=C(c1cccc(O)c1[O-])N1CC[C@@H](c2c(F)cccc2F)C1 ZINC000193166779 201001757 /nfs/dbraw/zinc/00/17/57/201001757.db2.gz ZDJHKHBDSJIBIG-SNVBAGLBSA-N -1 3 319.307 3.006 50 10 DGCAHM COc1ccc(OC)c(CNCc2cc(Cl)ccc2[O-])c1 ZINC000040477037 183075088 /nfs/dbraw/zinc/07/50/88/183075088.db2.gz WAWILRCUOPIOSW-UHFFFAOYSA-N -1 3 307.777 3.353 50 10 DGCAHM COc1ccc([C@@H]2CC(c3cc(Cl)ccc3[O-])=NN2)cc1 ZINC000000348702 431167810 /nfs/dbraw/zinc/16/78/10/431167810.db2.gz VBUVGGBNQSKNJE-AWEZNQCLSA-N -1 3 302.761 3.493 50 10 DGCAHM CC(C)NC(=O)CN(C)Cc1cc(Cl)c2ccccc2c1[O-] ZINC000009452448 431432923 /nfs/dbraw/zinc/43/29/23/431432923.db2.gz IHJPMBLJCBJONZ-UHFFFAOYSA-N -1 3 320.820 3.155 50 10 DGCAHM [O-]c1ccccc1[C@@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000012998208 431540797 /nfs/dbraw/zinc/54/07/97/431540797.db2.gz LGACAMGKXBAKFO-QGZVFWFLSA-N -1 3 303.789 3.467 50 10 DGCAHM COCCN(Cc1ccc(C)cc1)Cc1cccc(F)c1[O-] ZINC000055384893 431980820 /nfs/dbraw/zinc/98/08/20/431980820.db2.gz ZDPXYXIMYQDIPY-UHFFFAOYSA-N -1 3 303.377 3.488 50 10 DGCAHM O=C(N[C@H](c1ccccc1)c1cccnc1)c1cccc(O)c1[O-] ZINC000193018615 432440935 /nfs/dbraw/zinc/44/09/35/432440935.db2.gz CVRGBRJXQNUTKL-QGZVFWFLSA-N -1 3 320.348 3.012 50 10 DGCAHM Cc1cc(C)[n-]c(=NNC(=S)Nc2c(C)cccc2C)n1 ZINC000016191000 301265568 /nfs/dbraw/zinc/26/55/68/301265568.db2.gz QVONRQCKLNUXPF-UHFFFAOYSA-N -1 3 301.419 3.024 50 10 DGCAHM COc1cccc([O-])c1[C@@H]1NCc2ccccc2-n2cccc21 ZINC000000104524 431124814 /nfs/dbraw/zinc/12/48/14/431124814.db2.gz UPKPJXUXUAWMAI-LJQANCHMSA-N -1 3 306.365 3.384 50 10 DGCAHM CC(=O)N[C@H](c1ccc(C)cc1)c1ccc2cccnc2c1[O-] ZINC000000102645 431124991 /nfs/dbraw/zinc/12/49/91/431124991.db2.gz PMYLAQSGBOUTCD-QGZVFWFLSA-N -1 3 306.365 3.474 50 10 DGCAHM O=C1[N-]C(=O)C(=CC(Br)=Cc2ccccc2)S1 ZINC000109789474 431179366 /nfs/dbraw/zinc/17/93/66/431179366.db2.gz WMXCISXAYFYHAU-PCCLLEMOSA-N -1 3 310.172 3.289 50 10 DGCAHM CC(=O)N[C@H](c1ccc(F)cc1)c1ccc2cccnc2c1[O-] ZINC000000444545 431183979 /nfs/dbraw/zinc/18/39/79/431183979.db2.gz QESNZRSXQKRWFA-MRXNPFEDSA-N -1 3 310.328 3.305 50 10 DGCAHM C[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccccc3[O-])S2)C1 ZINC000000462420 431188221 /nfs/dbraw/zinc/18/82/21/431188221.db2.gz XGCXCIWVIAZGSB-HOXUKUGESA-N -1 3 302.399 3.094 50 10 DGCAHM CC1CCN(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)CC1 ZINC000000272370 431159221 /nfs/dbraw/zinc/15/92/21/431159221.db2.gz YXVQVHPYLWLIEP-UVTDQMKNSA-N -1 3 302.399 3.094 50 10 DGCAHM CN(C)Cc1c([O-])ccc2cc(-c3ccc(F)cc3)c(=O)oc21 ZINC000001236764 431215446 /nfs/dbraw/zinc/21/54/46/431215446.db2.gz YNQQXOMKCPKVEG-UHFFFAOYSA-N -1 3 313.328 3.366 50 10 DGCAHM O=C1c2ccccc2C(=O)N1Cc1c([O-])ccc2ccccc21 ZINC000001441476 431225716 /nfs/dbraw/zinc/22/57/16/431225716.db2.gz WJIQLOUOBRNIBE-UHFFFAOYSA-N -1 3 303.317 3.342 50 10 DGCAHM [O-]c1ccc2ccccc2c1[C@H](c1cccnc1)N1CCOCC1 ZINC000025702028 431662325 /nfs/dbraw/zinc/66/23/25/431662325.db2.gz QYGOXPAMLAJPAB-FQEVSTJZSA-N -1 3 320.392 3.362 50 10 DGCAHM [O-]c1ccc(Br)cc1CNc1cccc(CO)c1 ZINC000191943487 432316950 /nfs/dbraw/zinc/31/69/50/432316950.db2.gz GCYLZCNGFDHKEB-UHFFFAOYSA-N -1 3 308.175 3.259 50 10 DGCAHM