smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1[O-] ZINC000103858659 528194590 /nfs/dbraw/zinc/19/45/90/528194590.db2.gz CIGVIMMYKPDFCL-RUDMXATFSA-N -1 3 281.695 2.760 40 30 CFEBHM COC1=C(C(C)C)c2cc(C)c([O-])cc2[C@](C)(O)C1=O ZINC000604377499 351209517 /nfs/dbraw/zinc/20/95/17/351209517.db2.gz KUIKAQQHWIBPIM-INIZCTEOSA-N -1 3 276.332 2.504 40 30 biogenic,in-vitro CFEBHM COC(=O)CCCCC1=CC[C@@H]2C(=O)C=C([O-])[C@@H]2C1 ZINC000104276583 375775967 /nfs/dbraw/zinc/77/59/67/375775967.db2.gz WJGOIDZQTASVPJ-NWDGAFQWSA-N -1 3 264.321 2.697 40 30 CFEBHM C=C[C@H]([C@@H](NCc1ccccc1)C(=O)[O-])C(F)(F)F ZINC000199555211 382771890 /nfs/dbraw/zinc/77/18/90/382771890.db2.gz QTYCDKIGDYXOEA-GHMZBOCLSA-N -1 3 273.254 2.594 40 30 CFEBHM O=[N+]([O-])c1ccc(/C=N/N=C\c2ccccc2[O-])cc1 ZINC000005030481 170058044 /nfs/dbraw/zinc/05/80/44/170058044.db2.gz OGJRDWUBYHHMFQ-TYVLLQCESA-N -1 3 269.260 2.753 40 30 CFEBHM [O-]c1ccc(CN=Nc2ccccn2)cc1Br ZINC000005687987 170129433 /nfs/dbraw/zinc/12/94/33/170129433.db2.gz YMMHTWHFJBWWLC-OVCLIPMQSA-N -1 3 292.136 2.996 40 30 CFEBHM CC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000570377 277022613 /nfs/dbraw/zinc/02/26/13/277022613.db2.gz LQFCRJHEQDKNGL-SSDOTTSWSA-N -1 3 293.417 2.577 40 30 CFEBHM CCN(CCO)c1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000000315257 528554622 /nfs/dbraw/zinc/55/46/22/528554622.db2.gz GWBNXPZXNTZROW-QGOAFFKASA-N -1 3 284.359 2.961 40 30 CFEBHM O=[N+]([O-])c1cccc(COc2ccc(/C=N/[O-])cc2)c1 ZINC000107830434 347736989 /nfs/dbraw/zinc/73/69/89/347736989.db2.gz QOFWWXSPJMYEGC-OQLLNIDSSA-N -1 3 272.260 2.982 40 30 CFEBHM O=[N+]([O-])c1cccc(CO/N=C\c2ccccc2[O-])c1 ZINC000016932442 372121210 /nfs/dbraw/zinc/12/12/10/372121210.db2.gz IJEPAOAPPKGTTC-DHDCSXOGSA-N -1 3 272.260 2.851 40 30 CFEBHM CN(C)c1ccc(/C=N\N=C/c2ccccc2[O-])cc1 ZINC000016919746 372121428 /nfs/dbraw/zinc/12/14/28/372121428.db2.gz NQSZXCSEOWBWRN-WHYMJUELSA-N -1 3 267.332 2.911 40 30 CFEBHM CCOc1cc(/C=N\[O-])cc(Br)c1OC ZINC000100232465 375616700 /nfs/dbraw/zinc/61/67/00/375616700.db2.gz SSOXZKVJUYDXND-SDQBBNPISA-N -1 3 274.114 2.665 40 30 CFEBHM CCOC(=O)C(Cl)=N[N-]c1cc(Cl)ccc1OC ZINC000100415287 375622264 /nfs/dbraw/zinc/62/22/64/375622264.db2.gz AHKYBIQQWIFDAQ-GDNBJRDFSA-N -1 3 291.134 2.876 40 30 CFEBHM O=C([O-])COc1ccc(/C=N\C2CCCCC2)cc1 ZINC000101557730 375641065 /nfs/dbraw/zinc/64/10/65/375641065.db2.gz IEFCYFNXJJKSIC-YBEGLDIGSA-N -1 3 261.321 2.902 40 30 CFEBHM CN1CCC(N=Nc2ccc(Cl)c(C(=O)[O-])c2)CC1 ZINC000008091673 393467598 /nfs/dbraw/zinc/46/75/98/393467598.db2.gz UDEFUXRHNPAZSK-UHFFFAOYSA-N -1 3 281.743 2.532 40 30 CFEBHM CC(C)Cc1n[n-]c2c1C(=O)C(Nc1ccccc1)=CC2=O ZINC000005385670 170093287 /nfs/dbraw/zinc/09/32/87/170093287.db2.gz AHQCCXHVGCJKGM-UHFFFAOYSA-N -1 3 295.342 2.983 40 30 CFEBHM CC(C)Cc1[n-]nc2c1C(=O)C(Nc1ccccc1)=CC2=O ZINC000005385670 170093288 /nfs/dbraw/zinc/09/32/88/170093288.db2.gz AHQCCXHVGCJKGM-UHFFFAOYSA-N -1 3 295.342 2.983 40 30 CFEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc(F)cc1 ZINC000005799672 170141745 /nfs/dbraw/zinc/14/17/45/170141745.db2.gz PUZCVIBCKBPLGN-UHFFFAOYSA-N -1 3 299.330 2.824 40 30 CFEBHM CCCCc1c(C)nc(N=NC2CCCC2)[n-]c1=O ZINC000008742078 170353572 /nfs/dbraw/zinc/35/35/72/170353572.db2.gz RAGQHZTWXAXKIG-UHFFFAOYSA-N -1 3 262.357 2.763 40 30 CFEBHM CC1(C)OC2=CC(=O)C=CC2=Nc2ccc([O-])cc21 ZINC000071255640 176095281 /nfs/dbraw/zinc/09/52/81/176095281.db2.gz RPDPOGJOTLBQSW-UHFFFAOYSA-N -1 3 255.273 2.753 40 30 CFEBHM Cc1ccc(C2N=NC(=O)N2N=Cc2ccccc2[O-])cc1 ZINC000001650114 371691232 /nfs/dbraw/zinc/69/12/32/371691232.db2.gz XUQJUCVDMIHNCH-LICLKQGHSA-N -1 3 294.314 2.547 40 30 CFEBHM CCc1cc(C(=O)OC/C(C)=N/[O-])c2ccccc2n1 ZINC000017312046 372133141 /nfs/dbraw/zinc/13/31/41/372133141.db2.gz MNZABTHQPFJURI-LICLKQGHSA-N -1 3 272.304 2.804 40 30 CFEBHM C#CCOc1c(CC=C)cc(/C=N/[O-])cc1OCC ZINC000409066243 380952723 /nfs/dbraw/zinc/95/27/23/380952723.db2.gz KNWKKCFCRIFJRC-LFIBNONCSA-N -1 3 259.305 2.634 40 30 CFEBHM COc1cc2c(cc1/C=N\c1ccc([O-])cc1)OCO2 ZINC000409069062 380952872 /nfs/dbraw/zinc/95/28/72/380952872.db2.gz VTGHPRQINKXWJQ-PXNMLYILSA-N -1 3 271.272 2.880 40 30 CFEBHM CC(C)(C)OC(=O)NCCC/C(=N\[O-])c1ccccn1 ZINC000022115881 393488442 /nfs/dbraw/zinc/48/84/42/393488442.db2.gz KRLFPXNJRLONFS-SFQUDFHCSA-N -1 3 279.340 2.565 40 30 CFEBHM [O-]c1cc(Br)ccc1C=NNc1ccccn1 ZINC000005594510 170117859 /nfs/dbraw/zinc/11/78/59/170117859.db2.gz KYXALUFUJDPWOY-OVCLIPMQSA-N -1 3 292.136 2.996 40 30 CFEBHM O=C1[N-]C(=O)c2cc(/N=C/c3ccc(Cl)cc3)ccc21 ZINC000000064407 275022404 /nfs/dbraw/zinc/02/24/04/275022404.db2.gz AOIMEJMQAHSQLC-CAOOACKPSA-N -1 3 284.702 2.974 40 30 CFEBHM CC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000570376 278078206 /nfs/dbraw/zinc/07/82/06/278078206.db2.gz LQFCRJHEQDKNGL-ZETCQYMHSA-N -1 3 293.417 2.577 40 30 CFEBHM COC1=CC(=O)C([C@H](C)c2ccccc2)=C/C1=N\[O-] ZINC000017131252 372127936 /nfs/dbraw/zinc/12/79/36/372127936.db2.gz XQQOFRGCEAIAKC-OIRDJALBSA-N -1 3 257.289 2.660 40 30 CFEBHM COc1ccc(CSc2nnc(NC(C)=O)[n-]2)cc1 ZINC000059475076 393624940 /nfs/dbraw/zinc/62/49/40/393624940.db2.gz GXVDZADCVRYCIW-UHFFFAOYSA-N -1 3 278.337 2.714 40 30 CFEBHM COc1ccc(CSc2n[n-]c(NC(C)=O)n2)cc1 ZINC000059475076 393624945 /nfs/dbraw/zinc/62/49/45/393624945.db2.gz GXVDZADCVRYCIW-UHFFFAOYSA-N -1 3 278.337 2.714 40 30 CFEBHM COc1ccc(CSc2nc(NC(C)=O)n[n-]2)cc1 ZINC000059475076 393624950 /nfs/dbraw/zinc/62/49/50/393624950.db2.gz GXVDZADCVRYCIW-UHFFFAOYSA-N -1 3 278.337 2.714 40 30 CFEBHM C#CCOc1c2cc(Cl)ccc2oc1C(=O)[O-] ZINC000096510832 393835010 /nfs/dbraw/zinc/83/50/10/393835010.db2.gz MPDKOZXXTVGOQG-UHFFFAOYSA-N -1 3 250.637 2.796 40 30 CFEBHM N#Cc1ccnc([N-]c2nc([C@H]3CCCCN3)cs2)c1 ZINC000585292487 348738864 /nfs/dbraw/zinc/73/88/64/348738864.db2.gz NLSYWUDRQAJDJT-LLVKDONJSA-N -1 3 285.376 2.968 40 30 CFEBHM N#CC=C([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000197978776 539910254 /nfs/dbraw/zinc/91/02/54/539910254.db2.gz ALGSVCMKAIRSLI-UHFFFAOYSA-N -1 3 258.155 2.710 40 30 CFEBHM Cc1cccc(C)c1NC(=O)CO/N=C/c1ccccc1[O-] ZINC000003209262 371779601 /nfs/dbraw/zinc/77/96/01/371779601.db2.gz WPIPPGMFEPGICK-VCHYOVAHSA-N -1 3 298.342 2.998 40 30 CFEBHM [O-]c1cc(Br)ccc1C=NNc1ccccn1 ZINC000017175447 372129593 /nfs/dbraw/zinc/12/95/93/372129593.db2.gz KYXALUFUJDPWOY-NVNXTCNLSA-N -1 3 292.136 2.996 40 30 CFEBHM C=CCNCc1c(OCC(=O)[O-])ccc2ccccc21 ZINC000062717009 393627839 /nfs/dbraw/zinc/62/78/39/393627839.db2.gz XJWUFXWPMDUOCO-UHFFFAOYSA-N -1 3 271.316 2.579 40 30 CFEBHM Cn1c2ccccc2s/c1=N\N=C/c1ccccc1[O-] ZINC000004725830 170006774 /nfs/dbraw/zinc/00/67/74/170006774.db2.gz WKRBHMHVMBAGSH-JBUZCALFSA-N -1 3 283.356 2.880 40 30 CFEBHM COc1cc(Cl)nc(/N=C/c2ccc([O-])cc2)n1 ZINC000005512908 170106184 /nfs/dbraw/zinc/10/61/84/170106184.db2.gz PMOJBOJNTOMFDS-VGOFMYFVSA-N -1 3 263.684 2.595 40 30 CFEBHM CC(C)C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCC2 ZINC000008558102 170340443 /nfs/dbraw/zinc/34/04/43/170340443.db2.gz XKIHOLUVKUMGBZ-UHFFFAOYSA-N -1 3 293.417 2.577 40 30 CFEBHM NC(=O)Cn1cc(/C=N/c2ccc([O-])cc2)c2ccccc21 ZINC000409386998 534370152 /nfs/dbraw/zinc/37/01/52/534370152.db2.gz YJIBUUGPLPZHFB-DJKKODMXSA-N -1 3 293.326 2.583 40 30 CFEBHM CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(O)cc1[O-] ZINC000105499084 186060108 /nfs/dbraw/zinc/06/01/08/186060108.db2.gz HNHUMSVDXSBIEW-GIJQJNRQSA-N -1 3 282.303 2.810 40 30 CFEBHM COc1cccc(C([O-])=Cc2nc3ccccc3[nH]c2=O)c1 ZINC000012950159 372002202 /nfs/dbraw/zinc/00/22/02/372002202.db2.gz BZENEAZERGFZTJ-XNTDXEJSSA-N -1 3 294.310 2.826 40 30 CFEBHM S=C([S-])NC1CCN(Cc2ccccc2)CC1 ZINC000034839964 372514950 /nfs/dbraw/zinc/51/49/50/372514950.db2.gz XATAETXGENCVOV-UHFFFAOYSA-N -1 3 266.435 2.867 40 30 CFEBHM COC(=O)CCCCC1=CC[C@H]2C(=O)C=C([O-])[C@@H]2C1 ZINC000104276579 375776040 /nfs/dbraw/zinc/77/60/40/375776040.db2.gz WJGOIDZQTASVPJ-VXGBXAGGSA-N -1 3 264.321 2.697 40 30 CFEBHM COc1ccccc1CN/N=C(\C)c1ccc(O)cc1[O-] ZINC000020762348 393488142 /nfs/dbraw/zinc/48/81/42/393488142.db2.gz FJJADWQLKNOEQP-WOJGMQOQSA-N -1 3 286.331 2.620 40 30 CFEBHM O=[S@@]([O-])/C(=N/Cc1ccccc1)NCc1ccccc1 ZINC000004628992 169991825 /nfs/dbraw/zinc/99/18/25/169991825.db2.gz LWUBJMAOXMTUOQ-UHFFFAOYSA-N -1 3 288.372 2.554 40 30 CFEBHM O=[N+]([O-])c1cccnc1N=NCc1cc(Cl)ccc1[O-] ZINC000409101110 261137014 /nfs/dbraw/zinc/13/70/14/261137014.db2.gz VJBOKVANGUXDJS-VIZOYTHASA-N -1 3 292.682 2.795 40 30 CFEBHM O=[N+]([O-])c1ccc(/C=N\N=C/c2ccccc2[O-])cc1 ZINC000016919728 372121006 /nfs/dbraw/zinc/12/10/06/372121006.db2.gz OGJRDWUBYHHMFQ-VULZFCBJSA-N -1 3 269.260 2.753 40 30 CFEBHM CC(=N/[O-])/C(=N\O)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000017430581 372134456 /nfs/dbraw/zinc/13/44/56/372134456.db2.gz ZJFVXYOXWTVGOC-WQDROVKFSA-N -1 3 297.314 2.967 40 30 CFEBHM CC(=N/O)/C(=N\[O-])c1ccc(NC(=O)c2ccccc2)cc1 ZINC000017430581 372134460 /nfs/dbraw/zinc/13/44/60/372134460.db2.gz ZJFVXYOXWTVGOC-WQDROVKFSA-N -1 3 297.314 2.967 40 30 CFEBHM Cc1oc(/N=C/c2ccc(O)c([O-])c2)c(C#N)c1C ZINC000408918950 380951284 /nfs/dbraw/zinc/95/12/84/380951284.db2.gz RASWOKFSOUIADA-FRKPEAEDSA-N -1 3 256.261 2.930 40 30 CFEBHM Cc1oc(/N=C/c2ccc([O-])c(O)c2)c(C#N)c1C ZINC000408918950 380951292 /nfs/dbraw/zinc/95/12/92/380951292.db2.gz RASWOKFSOUIADA-FRKPEAEDSA-N -1 3 256.261 2.930 40 30 CFEBHM CC[C@@H](/C(=N/[O-])c1cccc(Cl)c1)S(=O)(=O)CC ZINC000096524593 393838413 /nfs/dbraw/zinc/83/84/13/393838413.db2.gz FDDITVFWNSOLJN-DLGQCPFBSA-N -1 3 289.784 2.732 40 30 CFEBHM CC(=O)C(SCC(=O)Nc1ccc(F)cc1)=C(C)[O-] ZINC000005215204 170076447 /nfs/dbraw/zinc/07/64/47/170076447.db2.gz GEDIOMQJCXLAOO-MDWZMJQESA-N -1 3 283.324 2.876 40 30 CFEBHM Cc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c([O-])c1 ZINC000005542523 170111165 /nfs/dbraw/zinc/11/11/65/170111165.db2.gz ZDJJZFUHEHGHDF-LZYBPNLTSA-N -1 3 267.288 2.621 40 30 CFEBHM [O-]c1ccc(/C=N/c2cccc3nsnc32)c(O)c1 ZINC000006829234 170247331 /nfs/dbraw/zinc/24/73/31/170247331.db2.gz SERMNIUCWUVUOG-VGOFMYFVSA-N -1 3 271.301 2.853 40 30 CFEBHM [O-]c1cc(O)ccc1/C=N/c1cccc2nsnc21 ZINC000006829234 170247333 /nfs/dbraw/zinc/24/73/33/170247333.db2.gz SERMNIUCWUVUOG-VGOFMYFVSA-N -1 3 271.301 2.853 40 30 CFEBHM C=C(C)C(=O)[N-][C@H](F)C(F)(F)C(F)(F)C(F)F ZINC000064220151 276855287 /nfs/dbraw/zinc/85/52/87/276855287.db2.gz ORWKRZRAQPSGLV-LURJTMIESA-N -1 3 267.144 2.510 40 30 CFEBHM O=[N+]([O-])c1ccc(COc2ccc(/C=N\[O-])cc2)cc1 ZINC000100250136 230391852 /nfs/dbraw/zinc/39/18/52/230391852.db2.gz UUGVPWMFZZWHIR-DHDCSXOGSA-N -1 3 272.260 2.982 40 30 CFEBHM COc1ccc(/C(=N\[O-])c2cc(OC)ccc2O)cc1 ZINC000016215784 372103378 /nfs/dbraw/zinc/10/33/78/372103378.db2.gz LBQLHRSKEPQAPC-FOCLMDBBSA-N -1 3 273.288 2.636 40 30 CFEBHM C/C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=N/[O-] ZINC000017002727 372125507 /nfs/dbraw/zinc/12/55/07/372125507.db2.gz PUSDKNAQCQFZBD-DXNYSGJVSA-N -1 3 272.025 2.621 40 30 CFEBHM C=CCOc1ccccc1[N-]N=C(Cl)C(=O)OCC ZINC000104208475 375773690 /nfs/dbraw/zinc/77/36/90/375773690.db2.gz YOKPTZVBIVLOOO-FOWTUZBSSA-N -1 3 282.727 2.779 40 30 CFEBHM [O-]c1cccc(/C=N\c2ccc(N3CCOCC3)cc2)c1 ZINC000104252358 375776756 /nfs/dbraw/zinc/77/67/56/375776756.db2.gz VUKQYGPKQHOFMB-AQTBWJFISA-N -1 3 282.343 2.979 40 30 CFEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)C=Cc1ccco1 ZINC000000267048 169592413 /nfs/dbraw/zinc/59/24/13/169592413.db2.gz KMZRKIYNMJYPNK-BQYQJAHWSA-N -1 3 297.339 2.678 40 30 CFEBHM C=C[C@H]([C@H](NCc1ccccc1)C(=O)[O-])C(F)(F)F ZINC000199555181 382771894 /nfs/dbraw/zinc/77/18/94/382771894.db2.gz QTYCDKIGDYXOEA-MNOVXSKESA-N -1 3 273.254 2.594 40 30 CFEBHM COc1cc([O-])c2c(c1)OC/C(=C/c1ccc(O)cc1)C2=O ZINC000087493001 286239241 /nfs/dbraw/zinc/23/92/41/286239241.db2.gz CEIWQXCJVAWOKP-WDZFZDKYSA-N -1 3 298.294 2.765 40 30 CFEBHM COc1ccccc1/C=N\N=C\c1ccccc1[O-] ZINC000005030466 170058196 /nfs/dbraw/zinc/05/81/96/170058196.db2.gz RWTYDYAMJSXTOG-VUTUTYQISA-N -1 3 254.289 2.854 40 30 CFEBHM Cc1cccc(NN=C2C(=O)[N-]c3c2cccc3F)c1 ZINC000223759220 539993707 /nfs/dbraw/zinc/99/37/07/539993707.db2.gz NCGHFLBBJGUANX-UHFFFAOYSA-N -1 3 269.279 2.902 40 30 CFEBHM O=[N+]([O-])c1cccc(/C=N\N=C/c2ccccc2[O-])c1 ZINC000016919736 372121744 /nfs/dbraw/zinc/12/17/44/372121744.db2.gz DYEDOYDKMXCULY-VULZFCBJSA-N -1 3 269.260 2.753 40 30 CFEBHM [O-]c1ccccc1/C=N\N1CCN(Cc2ccccc2)CC1 ZINC000016677826 372116722 /nfs/dbraw/zinc/11/67/22/372116722.db2.gz NVQRMPQPJSCBRR-RGEXLXHISA-N -1 3 295.386 2.544 40 30 CFEBHM O=C1c2ccccc2O/C1=C/c1ccc([O-])c(O)c1 ZINC000016052822 372097687 /nfs/dbraw/zinc/09/76/87/372097687.db2.gz HCBULGQMULJTCM-RIYZIHGNSA-N -1 3 254.241 2.714 40 30 CFEBHM COC1=CC(=O)C([C@@H](C)c2ccccc2)=C/C1=N\[O-] ZINC000017131250 372127827 /nfs/dbraw/zinc/12/78/27/372127827.db2.gz XQQOFRGCEAIAKC-CDSOTZFASA-N -1 3 257.289 2.660 40 30 CFEBHM CC(=N/[O-])/C(=N/O)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000104095717 375766865 /nfs/dbraw/zinc/76/68/65/375766865.db2.gz ZJFVXYOXWTVGOC-PCCVJEDISA-N -1 3 297.314 2.967 40 30 CFEBHM CC(=N/O)/C(=N/[O-])c1ccc(NC(=O)c2ccccc2)cc1 ZINC000104095717 375766872 /nfs/dbraw/zinc/76/68/72/375766872.db2.gz ZJFVXYOXWTVGOC-PCCVJEDISA-N -1 3 297.314 2.967 40 30 CFEBHM COC1=CC(=O)C([C@@H](C)c2ccccc2)=C/C1=N/[O-] ZINC000104227055 375775389 /nfs/dbraw/zinc/77/53/89/375775389.db2.gz XQQOFRGCEAIAKC-VQZCRYCJSA-N -1 3 257.289 2.660 40 30 CFEBHM Cc1ccccc1NC(=O)COc1ccc(/C=N/[O-])cc1 ZINC000409007605 380953387 /nfs/dbraw/zinc/95/33/87/380953387.db2.gz PTEFEYLXBCVEBF-LICLKQGHSA-N -1 3 284.315 2.821 40 30 CFEBHM C=CCOc1c(Br)cc(/C=N/[O-])cc1OC ZINC000013747416 393478036 /nfs/dbraw/zinc/47/80/36/393478036.db2.gz NDKVPTODLOHKST-NTUHNPAUSA-N -1 3 286.125 2.831 40 30 CFEBHM CCOC(=O)C([O-])=C(C#N)c1cccc2ccccc21 ZINC000001646394 371692172 /nfs/dbraw/zinc/69/21/72/371692172.db2.gz IOESGSLKJQUCQW-CQSZACIVSA-N -1 3 267.284 2.579 40 30 CFEBHM O=C1C(=O)C(c2ccccc2)C([O-])=C1c1ccccc1 ZINC000001676022 371697326 /nfs/dbraw/zinc/69/73/26/371697326.db2.gz WMLXOCOPLNBTDN-ZDUSSCGKSA-N -1 3 264.280 2.891 40 30 CFEBHM O=C1C([O-])=C(c2ccccc2)C(=O)[C@@H]1c1ccccc1 ZINC000001676022 371697328 /nfs/dbraw/zinc/69/73/28/371697328.db2.gz WMLXOCOPLNBTDN-ZDUSSCGKSA-N -1 3 264.280 2.891 40 30 CFEBHM O=C1C([O-])=C(c2ccccc2)C(=O)C1c1ccccc1 ZINC000001676022 371697332 /nfs/dbraw/zinc/69/73/32/371697332.db2.gz WMLXOCOPLNBTDN-ZDUSSCGKSA-N -1 3 264.280 2.891 40 30 CFEBHM CC(=CCc1ccccc1)N=Nc1nnc(SCC#N)[n-]1 ZINC000020608330 393485227 /nfs/dbraw/zinc/48/52/27/393485227.db2.gz YEHKGMLFLMTBOX-NXFWIZADSA-N -1 3 298.375 2.922 40 30 CFEBHM CC(=CCc1ccccc1)N=Nc1n[n-]c(SCC#N)n1 ZINC000020608330 393485232 /nfs/dbraw/zinc/48/52/32/393485232.db2.gz YEHKGMLFLMTBOX-NXFWIZADSA-N -1 3 298.375 2.922 40 30 CFEBHM CC(=CCc1ccccc1)N=Nc1nc(SCC#N)n[n-]1 ZINC000020608330 393485239 /nfs/dbraw/zinc/48/52/39/393485239.db2.gz YEHKGMLFLMTBOX-NXFWIZADSA-N -1 3 298.375 2.922 40 30 CFEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccccc1F ZINC000000367859 371597071 /nfs/dbraw/zinc/59/70/71/371597071.db2.gz MZXLPDDTBQTMKG-UHFFFAOYSA-N -1 3 299.330 2.824 40 30 CFEBHM O=c1[n-]c(Cl)c(C=NNc2ccccc2)s1 ZINC000016490203 372109265 /nfs/dbraw/zinc/10/92/65/372109265.db2.gz AOAYMJFCNMGWFR-SDQBBNPISA-N -1 3 253.714 2.536 40 30 CFEBHM CN(C)c1ccc(/C=N/N=C\c2ccccc2[O-])cc1 ZINC000016919751 372121311 /nfs/dbraw/zinc/12/13/11/372121311.db2.gz NQSZXCSEOWBWRN-HMQSQOOHSA-N -1 3 267.332 2.911 40 30 CFEBHM O=C(C=C([O-])C=Cc1ccccc1O)C(F)(F)C(F)F ZINC000100316283 375619623 /nfs/dbraw/zinc/61/96/23/375619623.db2.gz SKKCGMJJJIZKPL-AATRIKPKSA-N -1 3 290.212 2.834 40 30 CFEBHM CC[C@H](/C(=N/[O-])c1cccc(Cl)c1)S(=O)(=O)CC ZINC000096524594 393838214 /nfs/dbraw/zinc/83/82/14/393838214.db2.gz FDDITVFWNSOLJN-UWYSJPFYSA-N -1 3 289.784 2.732 40 30 CFEBHM CC(=O)Nc1ccc2c(c1)/C(=N/[O-])c1ccccc1-2 ZINC000104131567 277084047 /nfs/dbraw/zinc/08/40/47/277084047.db2.gz FMDARDLASGKTGO-BMRADRMJSA-N -1 3 252.273 2.852 40 30 CFEBHM [O-]/N=C(/c1ccccc1)C1=NCc2ccccc2N1 ZINC000102595882 185781966 /nfs/dbraw/zinc/78/19/66/185781966.db2.gz PSRNWCSJFXHJSI-JXAWBTAJSA-N -1 3 251.289 2.889 40 30 CFEBHM C[C@@]12C[C@@H](CC(C)(C)C1)N2C(=O)c1ccc([O-])cc1 ZINC000104479447 186008016 /nfs/dbraw/zinc/00/80/16/186008016.db2.gz MMYATHWQUFIAJR-MLGOLLRUSA-N -1 3 259.349 2.621 40 30 CFEBHM CC(=O)C1=C([O-])C(=O)N[C@@H]1c1ccc(Cl)cc1Cl ZINC000004453234 371856689 /nfs/dbraw/zinc/85/66/89/371856689.db2.gz BSWHPRMMXNFNGV-SNVBAGLBSA-N -1 3 286.114 2.565 40 30 CFEBHM CC(C=Cc1ccccc1)=NNc1n[nH]c(=S)[n-]1 ZINC000012363957 371955936 /nfs/dbraw/zinc/95/59/36/371955936.db2.gz MOLRGHSEWGUZHE-ZHCWNNSNSA-N -1 3 259.338 2.968 40 30 CFEBHM CCOc1cc(/C=N\[O-])ccc1OCc1cccnc1 ZINC000138266519 378232103 /nfs/dbraw/zinc/23/21/03/378232103.db2.gz GZUVAQDZZGEBPP-YVLHZVERSA-N -1 3 272.304 2.867 40 30 CFEBHM CC(=CCc1ccccc1)N=Nc1nnc(SCC#N)[n-]1 ZINC000006854969 519346247 /nfs/dbraw/zinc/34/62/47/519346247.db2.gz YEHKGMLFLMTBOX-HQFFKOPYSA-N -1 3 298.375 2.922 40 30 CFEBHM CC(=CCc1ccccc1)N=Nc1n[n-]c(SCC#N)n1 ZINC000006854969 519346257 /nfs/dbraw/zinc/34/62/57/519346257.db2.gz YEHKGMLFLMTBOX-HQFFKOPYSA-N -1 3 298.375 2.922 40 30 CFEBHM CC(=CCc1ccccc1)N=Nc1nc(SCC#N)n[n-]1 ZINC000006854969 519346264 /nfs/dbraw/zinc/34/62/64/519346264.db2.gz YEHKGMLFLMTBOX-HQFFKOPYSA-N -1 3 298.375 2.922 40 30 CFEBHM O=C(COc1ccc(/C=N/[O-])cc1)Nc1ccccc1 ZINC000146914518 347946310 /nfs/dbraw/zinc/94/63/10/347946310.db2.gz DCLDZPDFKWEXNW-MHWRWJLKSA-N -1 3 270.288 2.512 40 30 CFEBHM O=C1[N-]c2c(cccc2F)C1=NNc1ccccc1 ZINC000223758442 539993554 /nfs/dbraw/zinc/99/35/54/539993554.db2.gz JHYNLQLOCRMFEZ-UHFFFAOYSA-N -1 3 255.252 2.594 40 30 CFEBHM CCCCCC/N=C/c1c([O-])c(C)ncc1CO ZINC000017325046 372132358 /nfs/dbraw/zinc/13/23/58/372132358.db2.gz OGIVABLAEYJRAV-OQLLNIDSSA-N -1 3 250.342 2.587 40 30 CFEBHM CC(=O)Nc1ccc(/C=N\N=C\c2ccccc2[O-])cc1 ZINC000005030476 170058229 /nfs/dbraw/zinc/05/82/29/170058229.db2.gz TXLIKAKIPJQNFE-ICFDZUSXSA-N -1 3 281.315 2.804 40 30 CFEBHM Cc1nonc1/N=C/c1cc(Br)ccc1[O-] ZINC000005378440 279261567 /nfs/dbraw/zinc/26/15/67/279261567.db2.gz CMVCYGSOJUSVES-LFYBBSHMSA-N -1 3 282.097 2.597 40 30 CFEBHM C=CCOc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000078546397 329964685 /nfs/dbraw/zinc/96/46/85/329964685.db2.gz CFGQJMGCSSOFOB-UHFFFAOYSA-N -1 3 280.279 2.732 40 30 CFEBHM CCOC(=O)C([O-])=C(C#N)c1cccc2ccccc21 ZINC000002048676 371715260 /nfs/dbraw/zinc/71/52/60/371715260.db2.gz IOESGSLKJQUCQW-AWEZNQCLSA-N -1 3 267.284 2.579 40 30 CFEBHM CC(=O)Nc1ccc(/C=N/N=C/c2ccccc2[O-])cc1 ZINC000001709470 371700107 /nfs/dbraw/zinc/70/01/07/371700107.db2.gz TXLIKAKIPJQNFE-ODPUSEOTSA-N -1 3 281.315 2.804 40 30 CFEBHM CCc1cc(C(=O)OC/C(C)=N\[O-])c2ccccc2n1 ZINC000104371965 375780774 /nfs/dbraw/zinc/78/07/74/375780774.db2.gz MNZABTHQPFJURI-YVLHZVERSA-N -1 3 272.304 2.804 40 30 CFEBHM CC(=O)c1sc([N-]C(=O)C(F)(F)F)c(C#N)c1C ZINC000409120325 380952766 /nfs/dbraw/zinc/95/27/66/380952766.db2.gz ZAKGHLNYAHGALN-UHFFFAOYSA-N -1 3 276.239 2.632 40 30 CFEBHM COc1cc([O-])c(C=NNc2ccccc2)c(OC)c1 ZINC000006641112 170221454 /nfs/dbraw/zinc/22/14/54/170221454.db2.gz BSKGJWFAILWKPG-MHWRWJLKSA-N -1 3 272.304 2.855 40 30 CFEBHM O=c1[n-]c(C=NNc2ccccc2)nc2ccccc12 ZINC000004369201 326811446 /nfs/dbraw/zinc/81/14/46/326811446.db2.gz ZBIQYBJHOHJCRA-MHWRWJLKSA-N -1 3 264.288 2.781 40 30 CFEBHM O=C1C(=O)C(c2ccccc2)C([O-])=C1c1ccccc1 ZINC000001676021 371697279 /nfs/dbraw/zinc/69/72/79/371697279.db2.gz WMLXOCOPLNBTDN-CYBMUJFWSA-N -1 3 264.280 2.891 40 30 CFEBHM O=C1C([O-])=C(c2ccccc2)C(=O)[C@H]1c1ccccc1 ZINC000001676021 371697283 /nfs/dbraw/zinc/69/72/83/371697283.db2.gz WMLXOCOPLNBTDN-CYBMUJFWSA-N -1 3 264.280 2.891 40 30 CFEBHM O=C1C([O-])=C(c2ccccc2)C(=O)C1c1ccccc1 ZINC000001676021 371697286 /nfs/dbraw/zinc/69/72/86/371697286.db2.gz WMLXOCOPLNBTDN-CYBMUJFWSA-N -1 3 264.280 2.891 40 30 CFEBHM O=[N+]([O-])c1cccc(CO/N=C/c2ccccc2[O-])c1 ZINC000001718164 371702254 /nfs/dbraw/zinc/70/22/54/371702254.db2.gz IJEPAOAPPKGTTC-OQLLNIDSSA-N -1 3 272.260 2.851 40 30 CFEBHM [O-]c1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1O ZINC000100460863 375622234 /nfs/dbraw/zinc/62/22/34/375622234.db2.gz BIKRYNCSWCMVHV-LDADJPATSA-N -1 3 298.342 2.685 40 30 CFEBHM O=C1C(=O)/C(=C/c2ccc([O-])cc2)c2ccccc21 ZINC000005604668 280247394 /nfs/dbraw/zinc/24/73/94/280247394.db2.gz BLEGRXFUPLWOTG-NTEUORMPSA-N -1 3 250.253 2.698 40 30 CFEBHM CCOC(=O)C(Cl)=N[N-]c1ccccc1Cl ZINC000095696953 185017895 /nfs/dbraw/zinc/01/78/95/185017895.db2.gz LTPRVINQSYJPIR-NTEUORMPSA-N -1 3 261.108 2.867 40 30 CFEBHM C#CCOc1c(Cl)cc(/C=N/[O-])cc1OCC ZINC000139659610 347921522 /nfs/dbraw/zinc/92/15/22/347921522.db2.gz RBMKMJJGCQITFJ-RIYZIHGNSA-N -1 3 253.685 2.559 40 30 CFEBHM COc1cc(-c2ccccn2)nc(/C=N/[O-])c1SC ZINC000000005789 371508064 /nfs/dbraw/zinc/50/80/64/371508064.db2.gz NQGMIPUYCWIEAW-OVCLIPMQSA-N -1 3 275.333 2.682 40 30 biogenic,in-vitro CFEBHM COc1ccccc1/C=N\N=C/c1ccccc1[O-] ZINC000016919656 372121043 /nfs/dbraw/zinc/12/10/43/372121043.db2.gz RWTYDYAMJSXTOG-APGQMXJTSA-N -1 3 254.289 2.854 40 30 CFEBHM CN(C)c1ccc(/C=N\N=C\c2ccccc2[O-])cc1 ZINC000033848943 372499906 /nfs/dbraw/zinc/49/99/06/372499906.db2.gz NQSZXCSEOWBWRN-MJZABRMRSA-N -1 3 267.332 2.911 40 30 CFEBHM O=C(COc1ccc(/C=N\[O-])cc1)Nc1ccccc1F ZINC000409377727 380957644 /nfs/dbraw/zinc/95/76/44/380957644.db2.gz JGKZXKKQIUUBQB-MFOYZWKCSA-N -1 3 288.278 2.651 40 30 CFEBHM C/C(=N\[O-])c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 ZINC000101669729 393849560 /nfs/dbraw/zinc/84/95/60/393849560.db2.gz FHCPXEHVSPVQGH-JUACWREWSA-N -1 3 286.331 2.564 40 30 CFEBHM O=[N+]([O-])c1ccc(/C=N\N=C\c2ccccc2[O-])cc1 ZINC000008637432 170343533 /nfs/dbraw/zinc/34/35/33/170343533.db2.gz OGJRDWUBYHHMFQ-CKOAPEAFSA-N -1 3 269.260 2.753 40 30 CFEBHM CCN1c2ccccc2/C(=N\c2ccc([O-])cc2)C1=O ZINC000409191344 276414434 /nfs/dbraw/zinc/41/44/34/276414434.db2.gz WFKIWFVIERLNPC-BMRADRMJSA-N -1 3 266.300 2.880 40 30 CFEBHM N#Cc1ccnc([N-]c2nc([C@@H]3CCCCN3)cs2)c1 ZINC000585292488 348738830 /nfs/dbraw/zinc/73/88/30/348738830.db2.gz NLSYWUDRQAJDJT-NSHDSACASA-N -1 3 285.376 2.968 40 30 CFEBHM [O-]c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000000498949 371631478 /nfs/dbraw/zinc/63/14/78/371631478.db2.gz UHTJYHTVZSXQEF-QGOAFFKASA-N -1 3 282.343 2.979 40 30 CFEBHM Cc1noc([N-]C(=O)Nc2ccccc2F)c1C#N ZINC000001572811 371681621 /nfs/dbraw/zinc/68/16/21/371681621.db2.gz XKXNHDFGHFCRBG-UHFFFAOYSA-N -1 3 260.228 2.638 40 30 in-vitro CFEBHM CC(=O)C1=C([O-])C(=O)N[C@H]1c1ccc(Cl)cc1Cl ZINC000004453235 371857832 /nfs/dbraw/zinc/85/78/32/371857832.db2.gz BSWHPRMMXNFNGV-JTQLQIEISA-N -1 3 286.114 2.565 40 30 CFEBHM COc1ccc(-c2c(C)c(C)ncc2C#N)c([O-])c1OC ZINC000013281575 372022102 /nfs/dbraw/zinc/02/21/02/372022102.db2.gz UWJSITSXVNDELZ-UHFFFAOYSA-N -1 3 284.315 2.960 40 30 CFEBHM C=CCNCc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000013730358 372045164 /nfs/dbraw/zinc/04/51/64/372045164.db2.gz HVQBOCNZCPSDNY-UHFFFAOYSA-N -1 3 257.289 2.920 40 30 CFEBHM CC(=O)Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000059475075 373682013 /nfs/dbraw/zinc/68/20/13/373682013.db2.gz BCLRPBLHKMBANG-UHFFFAOYSA-N -1 3 293.308 2.613 40 30 CFEBHM CC(=O)Nc1nc(SCc2ccc([N+](=O)[O-])cc2)n[n-]1 ZINC000059475075 373682017 /nfs/dbraw/zinc/68/20/17/373682017.db2.gz BCLRPBLHKMBANG-UHFFFAOYSA-N -1 3 293.308 2.613 40 30 CFEBHM CC(=O)Nc1n[n-]c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000059475075 373682024 /nfs/dbraw/zinc/68/20/24/373682024.db2.gz BCLRPBLHKMBANG-UHFFFAOYSA-N -1 3 293.308 2.613 40 30 CFEBHM C=C[C@@H]([C@@H](NCc1ccccc1)C(=O)[O-])C(F)(F)F ZINC000199555198 382771936 /nfs/dbraw/zinc/77/19/36/382771936.db2.gz QTYCDKIGDYXOEA-WDEREUQCSA-N -1 3 273.254 2.594 40 30 CFEBHM COc1ccc(/C(=N\[O-])c2ccc(OC)cc2OC)cc1 ZINC000005513407 170106402 /nfs/dbraw/zinc/10/64/02/170106402.db2.gz KZULFGRPXPBGEK-WUKNDPDISA-N -1 3 287.315 2.939 40 30 CFEBHM Cc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1 ZINC000006362233 170195312 /nfs/dbraw/zinc/19/53/12/170195312.db2.gz HEDJTJUMVQVFJU-UHFFFAOYSA-N -1 3 286.356 2.862 40 30 CFEBHM CCN(/N=C/c1c([O-])c(C)ncc1CO)c1ccc(C)cc1 ZINC000007014957 170262259 /nfs/dbraw/zinc/26/22/59/170262259.db2.gz FHKQFBXVZKRJFN-VXLYETTFSA-N -1 3 299.374 2.757 40 30 CFEBHM Cc1sc([N-]C(=S)NC(=O)C(C)C)c(C#N)c1C ZINC000014257836 372068036 /nfs/dbraw/zinc/06/80/36/372068036.db2.gz XOTJRSQXQATQMQ-UHFFFAOYSA-N -1 3 281.406 2.706 40 30 CFEBHM CC(=O)Nc1ccc(/C=N\N=C/c2ccccc2[O-])cc1 ZINC000016919682 372120975 /nfs/dbraw/zinc/12/09/75/372120975.db2.gz TXLIKAKIPJQNFE-IWSCKCOWSA-N -1 3 281.315 2.804 40 30 CFEBHM C/C(COC(=O)c1cc(C)nc2ccccc21)=N/[O-] ZINC000104371960 375781464 /nfs/dbraw/zinc/78/14/64/375781464.db2.gz DGXIQGNTVGUPOV-YBEGLDIGSA-N -1 3 258.277 2.550 40 30 CFEBHM CCCCCC/N=C\c1c([O-])c(C)ncc1CO ZINC000104390849 375781713 /nfs/dbraw/zinc/78/17/13/375781713.db2.gz OGIVABLAEYJRAV-DHDCSXOGSA-N -1 3 250.342 2.587 40 30 CFEBHM [O-]c1ccccc1/N=C\c1ccc(N2CCOCC2)o1 ZINC000409020888 380953729 /nfs/dbraw/zinc/95/37/29/380953729.db2.gz VEBOACYXXANXIG-WJDWOHSUSA-N -1 3 272.304 2.572 40 30 CFEBHM O=c1[n-]c(Cl)c(C=NNc2ccccc2)s1 ZINC000245228645 382997131 /nfs/dbraw/zinc/99/71/31/382997131.db2.gz AOAYMJFCNMGWFR-UHFFFAOYSA-N -1 3 253.714 2.536 40 30 CFEBHM C/C(COC(=O)c1cc(C)nc2ccccc21)=N\[O-] ZINC000017312044 372132486 /nfs/dbraw/zinc/13/24/86/372132486.db2.gz DGXIQGNTVGUPOV-MHWRWJLKSA-N -1 3 258.277 2.550 40 30 CFEBHM Cc1ccc(C([O-])=Cc2nc3cccnc3[nH]c2=O)cc1 ZINC000100959358 375632209 /nfs/dbraw/zinc/63/22/09/375632209.db2.gz WCBJXAFZXQHQHH-UKTHLTGXSA-N -1 3 279.299 2.521 40 30 CFEBHM CC(=N\[O-])/C(=N\O)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000104095708 375767229 /nfs/dbraw/zinc/76/72/29/375767229.db2.gz ZJFVXYOXWTVGOC-CFBAGHHKSA-N -1 3 297.314 2.967 40 30 CFEBHM CC(=N\O)/C(=N\[O-])c1ccc(NC(=O)c2ccccc2)cc1 ZINC000104095708 375767233 /nfs/dbraw/zinc/76/72/33/375767233.db2.gz ZJFVXYOXWTVGOC-CFBAGHHKSA-N -1 3 297.314 2.967 40 30 CFEBHM COC(=O)CCCCC1=CC[C@H]2C(=O)C=C([O-])[C@H]2C1 ZINC000104276587 375776013 /nfs/dbraw/zinc/77/60/13/375776013.db2.gz WJGOIDZQTASVPJ-NEPJUHHUSA-N -1 3 264.321 2.697 40 30 CFEBHM O=C([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F ZINC000004852297 285108287 /nfs/dbraw/zinc/10/82/87/285108287.db2.gz VRYUACVHVSQAPY-UHFFFAOYSA-N -1 3 279.130 2.653 40 30 CFEBHM C=C(C)C(=O)[N-][C@@H](F)C(F)(F)C(F)(F)C(F)F ZINC000064220152 393629769 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185041158 /nfs/dbraw/zinc/04/11/58/185041158.db2.gz ZSJQDTMUFJVQPE-UHFFFAOYSA-N -1 3 274.301 2.976 40 30 CFEBHM O=C1Nc2ccccc2/C1=N/N=C/c1cc(Cl)ccc1[O-] ZINC000036617178 372582556 /nfs/dbraw/zinc/58/25/56/372582556.db2.gz PSGSDCBORHZMCF-CAOOACKPSA-N -1 3 299.717 2.821 40 30 CFEBHM COC(=O)CCCCC1=CC[C@@H]2C(=O)C=C([O-])[C@H]2C1 ZINC000104276590 375777311 /nfs/dbraw/zinc/77/73/11/375777311.db2.gz WJGOIDZQTASVPJ-RYUDHWBXSA-N -1 3 264.321 2.697 40 30 CFEBHM C=CCOc1ccc(/C=N/[O-])cc1Br ZINC000408945878 380950442 /nfs/dbraw/zinc/95/04/42/380950442.db2.gz XQUCAKCCCXMCKZ-KPKJPENVSA-N -1 3 256.099 2.822 40 30 CFEBHM Cc1cc(C)nc(N=NCc2cc(Cl)ccc2[O-])n1 ZINC000408718580 380948815 /nfs/dbraw/zinc/94/88/15/380948815.db2.gz BXRSNGXVDCHWAD-CHHVJCJISA-N -1 3 276.727 2.898 40 30 CFEBHM C#CCOc1c2cc(Br)ccc2oc1C(=O)[O-] ZINC000096510844 393835031 /nfs/dbraw/zinc/83/50/31/393835031.db2.gz TWNJOBPJSHNWEP-UHFFFAOYSA-N -1 3 295.088 2.906 40 30 CFEBHM O=C(COc1cc(Cl)c(Cl)cc1Cl)N[O-] ZINC000005008990 170054822 /nfs/dbraw/zinc/05/48/22/170054822.db2.gz SAPFBGOAVUKGFL-UHFFFAOYSA-N -1 3 270.499 2.531 40 30 CFEBHM [O-]c1cc(O)ccc1C=NNc1ccc(F)cc1F ZINC000007930028 170308027 /nfs/dbraw/zinc/30/80/27/170308027.db2.gz QVEFRPNVTDKWMJ-FRKPEAEDSA-N -1 3 264.231 2.822 40 30 CFEBHM C=CCNCc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000020875519 171277208 /nfs/dbraw/zinc/27/72/08/171277208.db2.gz CMPWUOHVEYGJQX-UHFFFAOYSA-N -1 3 257.289 2.920 40 30 CFEBHM Cc1cc(Cl)cc(CN(CCC#N)CCC#N)c1[O-] ZINC000031648724 372413627 /nfs/dbraw/zinc/41/36/27/372413627.db2.gz XBCRDFWGUUFZKG-UHFFFAOYSA-N -1 3 277.755 2.983 40 30 CFEBHM Cc1ccc(NC(=O)COc2ccc(/C=N\[O-])cc2)cc1 ZINC000409007872 380954070 /nfs/dbraw/zinc/95/40/70/380954070.db2.gz QXMJRGYGFYTZEB-YVLHZVERSA-N -1 3 284.315 2.821 40 30 CFEBHM CC(=O)Nc1ccc(/C=N/N=C\c2ccccc2[O-])cc1 ZINC000016919687 372121224 /nfs/dbraw/zinc/12/12/24/372121224.db2.gz TXLIKAKIPJQNFE-VJTUXUFQSA-N -1 3 281.315 2.804 40 30 CFEBHM C/C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=N\[O-] ZINC000104150475 375770641 /nfs/dbraw/zinc/77/06/41/375770641.db2.gz PUSDKNAQCQFZBD-QLKAYGNNSA-N -1 3 272.025 2.621 40 30 CFEBHM COc1cc2c(cc1/C=N/c1cccc([O-])c1)OCO2 ZINC000409070217 380952944 /nfs/dbraw/zinc/95/29/44/380952944.db2.gz NMQVGSJPAZOIIW-LZYBPNLTSA-N -1 3 271.272 2.880 40 30 CFEBHM C=C[C@@H]([C@H](NCc1ccccc1)C(=O)[O-])C(F)(F)F ZINC000199555175 382772093 /nfs/dbraw/zinc/77/20/93/382772093.db2.gz QTYCDKIGDYXOEA-QWRGUYRKSA-N -1 3 273.254 2.594 40 30 CFEBHM CS(=O)(=O)C/C(=N/[O-])c1ccc(-c2ccccc2)cc1 ZINC000096524436 393838078 /nfs/dbraw/zinc/83/80/78/393838078.db2.gz PIVSQNQKYGDPKI-NXVVXOECSA-N -1 3 289.356 2.577 40 30 CFEBHM O=[N+]([O-])c1cccc(/C=N\N=C\c2ccccc2[O-])c1 ZINC000005030485 170058388 /nfs/dbraw/zinc/05/83/88/170058388.db2.gz DYEDOYDKMXCULY-CKOAPEAFSA-N -1 3 269.260 2.753 40 30 CFEBHM CC(=O)C(N=Nc1ccccc1Cl)=C([O-])C(F)(F)F ZINC000005377903 170090711 /nfs/dbraw/zinc/09/07/11/170090711.db2.gz BWJUXMVTNGAYDM-RQZCQDPDSA-N -1 3 292.644 2.828 40 30 CFEBHM CC([O-])=C(N=Nc1ccccc1Cl)C(=O)C(F)(F)F ZINC000005377903 170090713 /nfs/dbraw/zinc/09/07/13/170090713.db2.gz BWJUXMVTNGAYDM-RQZCQDPDSA-N -1 3 292.644 2.828 40 30 CFEBHM CC(=O)C(=N[N-]c1ccccc1Cl)C(=O)C(F)(F)F ZINC000005377903 170090714 /nfs/dbraw/zinc/09/07/14/170090714.db2.gz BWJUXMVTNGAYDM-RQZCQDPDSA-N -1 3 292.644 2.828 40 30 CFEBHM COC1=C(C(C)C)c2cc(C)c([O-])cc2[C@@](C)(O)C1=O ZINC000604377511 351209157 /nfs/dbraw/zinc/20/91/57/351209157.db2.gz KUIKAQQHWIBPIM-MRXNPFEDSA-N -1 3 276.332 2.504 40 30 biogenic,in-vitro CFEBHM C=CC(C)(C)c1cc2cc(OC)c([O-])c(O)c2oc1=O ZINC000000487504 371629947 /nfs/dbraw/zinc/62/99/47/371629947.db2.gz DKHNSBVDPXUWGV-UHFFFAOYSA-N -1 3 276.288 2.676 40 30 CFEBHM O=[N+]([O-])c1cccc(/C=N/N=C\c2ccccc2[O-])c1 ZINC000016919742 372121547 /nfs/dbraw/zinc/12/15/47/372121547.db2.gz DYEDOYDKMXCULY-TYVLLQCESA-N -1 3 269.260 2.753 40 30 CFEBHM COc1ccc(C=N[N-]c2nc3ccccc3o2)cc1O ZINC000031939372 372423794 /nfs/dbraw/zinc/42/37/94/372423794.db2.gz OOAQOQQMVJTXIL-SXGWCWSVSA-N -1 3 283.287 2.988 40 30 CFEBHM NC(=O)Cn1cc(/C=N\c2ccccc2[O-])c2ccccc21 ZINC000409385115 380957813 /nfs/dbraw/zinc/95/78/13/380957813.db2.gz JFYILXSQJRLSIK-OCKHKDLRSA-N -1 3 293.326 2.583 40 30 CFEBHM CC(=N\[O-])/C(=N/O)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000104095713 375767464 /nfs/dbraw/zinc/76/74/64/375767464.db2.gz ZJFVXYOXWTVGOC-ILUNCUQESA-N -1 3 297.314 2.967 40 30 CFEBHM CC(=N\O)/C(=N/[O-])c1ccc(NC(=O)c2ccccc2)cc1 ZINC000104095713 375767467 /nfs/dbraw/zinc/76/74/67/375767467.db2.gz ZJFVXYOXWTVGOC-ILUNCUQESA-N -1 3 297.314 2.967 40 30 CFEBHM O=C1Nc2ccccc2/C1=C1\Nc2ccccc2C1=N[O-] ZINC000299888368 263255003 /nfs/dbraw/zinc/25/50/03/263255003.db2.gz HBDSHCUSXQATPO-ALJQYSCYSA-N -1 3 277.283 2.654 40 30 CFEBHM C[C@]12C[C@H](CC(C)(C)C1)N2C(=O)c1ccc([O-])cc1 ZINC000104479444 186007538 /nfs/dbraw/zinc/00/75/38/186007538.db2.gz MMYATHWQUFIAJR-LRDDRELGSA-N -1 3 259.349 2.621 40 30 CFEBHM C=CCn1c(C)cs/c1=N/N=C/c1ccccc1[O-] ZINC000001807303 371708658 /nfs/dbraw/zinc/70/86/58/371708658.db2.gz MYMHPAULJHYLDL-IPOAEBJISA-N -1 3 273.361 2.684 40 30 CFEBHM COc1ccc(CC2=C/C(=N\[O-])C(C)=CC2=O)cc1 ZINC000017836459 372136427 /nfs/dbraw/zinc/13/64/27/372136427.db2.gz VJCCPTSFHINYIC-JQIJEIRASA-N -1 3 257.289 2.523 40 30 CFEBHM C/C(=N\[O-])c1ccc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000101669724 375650371 /nfs/dbraw/zinc/65/03/71/375650371.db2.gz FHCPXEHVSPVQGH-ZJLQCSDHSA-N -1 3 286.331 2.564 40 30 CFEBHM C=CCOc1ccccc1[N-]N=C(Cl)C(=O)OCC ZINC000104208485 375773974 /nfs/dbraw/zinc/77/39/74/375773974.db2.gz YOKPTZVBIVLOOO-VBKFSLOCSA-N -1 3 282.727 2.779 40 30 CFEBHM O=C(C1=C([O-])CCC1)C(F)(F)C(F)(F)C(F)(F)F ZINC000100102440 304313483 /nfs/dbraw/zinc/31/34/83/304313483.db2.gz WIUSQJBYVPBFHT-SCSAIBSYSA-N -1 3 280.139 2.758 40 30 CFEBHM O=C(C1=C([O-])CCC1)C(F)(F)C(F)(F)C(F)(F)F ZINC000100102436 304421855 /nfs/dbraw/zinc/42/18/55/304421855.db2.gz WIUSQJBYVPBFHT-BYPYZUCNSA-N -1 3 280.139 2.758 40 30 CFEBHM COc1ccc(/C(=N/O)c2ccc(C)cc2)c([O-])c1 ZINC000005793923 170140805 /nfs/dbraw/zinc/14/08/05/170140805.db2.gz TVYFHWNEXYXZPU-FOCLMDBBSA-N -1 3 257.289 2.936 40 30 CFEBHM O=[N+]([O-])c1ccc(NN=Cc2ccccc2[O-])cc1 ZINC000017380733 372133925 /nfs/dbraw/zinc/13/39/25/372133925.db2.gz VQIJGQPVYQKSSH-ZROIWOOFSA-N -1 3 257.249 2.746 40 30 CFEBHM [O-]c1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1 ZINC000018068473 372140139 /nfs/dbraw/zinc/14/01/39/372140139.db2.gz VUKQYGPKQHOFMB-QGOAFFKASA-N -1 3 282.343 2.979 40 30 CFEBHM [O-]c1ccccc1/C=N/c1ccccc1N1CCOCC1 ZINC000032115463 372431596 /nfs/dbraw/zinc/43/15/96/372431596.db2.gz NDALOEOKNLJXSL-QGOAFFKASA-N -1 3 282.343 2.979 40 30 CFEBHM [O-]c1ccccc1/C=N\c1ccc(N2CCOCC2)cc1 ZINC000100927103 375630984 /nfs/dbraw/zinc/63/09/84/375630984.db2.gz WPPYOODXRLUZOK-AQTBWJFISA-N -1 3 282.343 2.979 40 30 CFEBHM COc1cc2c(cc1/C=N/c1ccccc1[O-])OCO2 ZINC000409068867 380953071 /nfs/dbraw/zinc/95/30/71/380953071.db2.gz JRYOEBPLPSOPHX-LZYBPNLTSA-N -1 3 271.272 2.880 40 30 CFEBHM COc1ccc(/C(=N\O)c2ccc(OC)cc2[O-])cc1 ZINC000005513406 170105986 /nfs/dbraw/zinc/10/59/86/170105986.db2.gz KOXRLUOOKPNXPL-FOCLMDBBSA-N -1 3 273.288 2.636 40 30 CFEBHM COc1ccc(/C(=N\O)c2ccc(C)cc2[O-])cc1 ZINC000008302132 170329818 /nfs/dbraw/zinc/32/98/18/170329818.db2.gz AQLYKRMOMQHGSH-FOCLMDBBSA-N -1 3 257.289 2.936 40 30 CFEBHM COc1ccc(/C(=N\[O-])c2ccc(C)cc2O)cc1 ZINC000008302132 170329820 /nfs/dbraw/zinc/32/98/20/170329820.db2.gz AQLYKRMOMQHGSH-FOCLMDBBSA-N -1 3 257.289 2.936 40 30 CFEBHM CC1(C)Cc2nc(-c3ccc(C#N)cc3)n([O-])c2C(=O)C1 ZINC000055175262 276151491 /nfs/dbraw/zinc/15/14/91/276151491.db2.gz FAIAWSZDGDCUDL-UHFFFAOYSA-N -1 3 281.315 2.814 40 30 CFEBHM N#Cc1ccccc1COc1ccc(/C=N/[O-])cc1 ZINC000006884567 346216053 /nfs/dbraw/zinc/21/60/53/346216053.db2.gz SHOBSHWYLYIZKS-LICLKQGHSA-N -1 3 252.273 2.945 40 30 CFEBHM COc1cccc(-c2c(C#N)c(N)nc3c2CCCC3)c1[O-] ZINC000107566094 347736177 /nfs/dbraw/zinc/73/61/77/347736177.db2.gz LBDDZMQOQJFPBE-UHFFFAOYSA-N -1 3 295.342 2.795 40 30 CFEBHM O=[N+]([O-])c1cccc(/C=N/N=C/c2ccccc2[O-])c1 ZINC000001709490 371700751 /nfs/dbraw/zinc/70/07/51/371700751.db2.gz DYEDOYDKMXCULY-KAVGSWPWSA-N -1 3 269.260 2.753 40 30 CFEBHM COc1ccc(C=CC([O-])=CC(=O)C(F)(F)F)cc1 ZINC000100316314 375619484 /nfs/dbraw/zinc/61/94/84/375619484.db2.gz TXNYLZQZHXMXTJ-GORDUTHDSA-N -1 3 272.222 2.799 40 30 CFEBHM [O-]c1ccccc1/N=C\c1ccc(N2CCOCC2)cc1 ZINC000409090514 380953966 /nfs/dbraw/zinc/95/39/66/380953966.db2.gz QZARJJSGVCDODG-AQTBWJFISA-N -1 3 282.343 2.979 40 30 CFEBHM Cc1c(C(=O)Nc2ccncc2)oc2c1/C(=N/[O-])CCC2 ZINC000016740191 278593585 /nfs/dbraw/zinc/59/35/85/278593585.db2.gz MYBDETRXOOEUQF-WOJGMQOQSA-N -1 3 285.303 2.750 40 30 CFEBHM O=[N+]([O-])c1ccc(/C=N/N=C/c2ccccc2[O-])cc1 ZINC000001709486 371700778 /nfs/dbraw/zinc/70/07/78/371700778.db2.gz OGJRDWUBYHHMFQ-KAVGSWPWSA-N -1 3 269.260 2.753 40 30 CFEBHM CC(=O)C=C([O-])c1ccc(I)cc1 ZINC000016136469 372099553 /nfs/dbraw/zinc/09/95/53/372099553.db2.gz YNHAHPWDJVYBQL-SREVYHEPSA-N -1 3 288.084 2.936 40 30 CFEBHM CC([O-])=CC(=O)c1ccc(I)cc1 ZINC000016136469 372099558 /nfs/dbraw/zinc/09/95/58/372099558.db2.gz YNHAHPWDJVYBQL-SREVYHEPSA-N -1 3 288.084 2.936 40 30 CFEBHM Cc1[n-]oc(=O)c1NNc1ccc(Cl)cc1Cl ZINC000073386497 374338885 /nfs/dbraw/zinc/33/88/85/374338885.db2.gz AVCZFBKFYDUHAM-HYOBCQAGSA-N -1 3 274.107 2.896 40 30 CFEBHM COc1ccc(CC2=C/C(=N/[O-])C(C)=CC2=O)cc1 ZINC000104227203 375775322 /nfs/dbraw/zinc/77/53/22/375775322.db2.gz VJCCPTSFHINYIC-PEZBUJJGSA-N -1 3 257.289 2.523 40 30 CFEBHM C/N=C1/S/C(=C/c2cc(Cl)ccc2[O-])C(=O)N1C ZINC000408929254 380951235 /nfs/dbraw/zinc/95/12/35/380951235.db2.gz IRUSQECGOBJRTA-LYZYBJJASA-N -1 3 282.752 2.578 40 30 CFEBHM COc1c([O-])ccc(C=NNc2ccccc2)c1[N+](=O)[O-] ZINC000006229590 170183834 /nfs/dbraw/zinc/18/38/34/170183834.db2.gz FBBYFADBXGZDHM-OQLLNIDSSA-N -1 3 287.275 2.755 40 30 CFEBHM O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=N[O-] ZINC000299888369 263255077 /nfs/dbraw/zinc/25/50/77/263255077.db2.gz HBDSHCUSXQATPO-HCRZQDDKSA-N -1 3 277.283 2.654 40 30 CFEBHM C(=[NH+][N-]c1ncnc2[n-]cnc21)c1cccc2ccccc12 ZINC000054890499 518379101 /nfs/dbraw/zinc/37/91/01/518379101.db2.gz LHEYQNBUSWJFDZ-ODCIPOBUSA-N -1 3 288.314 2.952 40 30 CFEBHM N=C1C2(CCCCC2)C(=O)N([O-])C12CCCCC2 ZINC000001709029 303232495 /nfs/dbraw/zinc/23/24/95/303232495.db2.gz FOZLDVBHOULUNQ-UHFFFAOYSA-N -1 3 250.342 2.891 40 30 CFEBHM Cc1ccccc1NN=C1C(=O)[N-]c2c1cccc2F ZINC000223759051 539993630 /nfs/dbraw/zinc/99/36/30/539993630.db2.gz JBEWYGURPHMGOS-UHFFFAOYSA-N -1 3 269.279 2.902 40 30 CFEBHM Cc1[n-]oc(=O)c1NNc1ccc(Cl)cc1Cl ZINC000073386496 374338768 /nfs/dbraw/zinc/33/87/68/374338768.db2.gz AVCZFBKFYDUHAM-PUFLHPJVSA-N -1 3 274.107 2.896 40 30 CFEBHM Cc1[n-]oc(=O)c1NNc1ccc(Cl)cc1Cl ZINC000104287946 375777147 /nfs/dbraw/zinc/77/71/47/375777147.db2.gz AVCZFBKFYDUHAM-NQPNVENXSA-N -1 3 274.107 2.896 40 30 CFEBHM C=CCOc1c2cc([N+](=O)[O-])ccc2oc1C(=O)[O-] ZINC000096510858 393834866 /nfs/dbraw/zinc/83/48/66/393834866.db2.gz PYGUIFWAFMOSBG-UHFFFAOYSA-N -1 3 263.205 2.604 40 30 CFEBHM COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1[O-] ZINC000059639201 262389602 /nfs/dbraw/zinc/38/96/02/262389602.db2.gz YTJZKKZVFINOBY-UHFFFAOYSA-N -1 3 280.279 2.863 40 30 CFEBHM N#Cc1c(N)nc2c(c1-c1ccccc1[O-])CCCC2 ZINC000408981173 279493318 /nfs/dbraw/zinc/49/33/18/279493318.db2.gz VAUYTEYDJOFTEW-UHFFFAOYSA-N -1 3 265.316 2.617 40 30 CFEBHM Cc1ccc(NN=C2C(=O)[N-]c3c2cccc3F)cc1 ZINC000223758538 280859292 /nfs/dbraw/zinc/85/92/92/280859292.db2.gz BWCGAJWKWBQNFH-UHFFFAOYSA-N -1 3 269.279 2.902 40 30 CFEBHM O=C1c2ccccc2C/C1=C\c1ccc(O)cc1[O-] ZINC000222577378 348172903 /nfs/dbraw/zinc/17/29/03/348172903.db2.gz RBDZAUOXRXNMMO-XYOKQWHBSA-N -1 3 252.269 2.920 40 30 CFEBHM COc1ccccc1/C=N/N=C\c1ccccc1[O-] ZINC000016919659 372120908 /nfs/dbraw/zinc/12/09/08/372120908.db2.gz RWTYDYAMJSXTOG-VRNBXGKJSA-N -1 3 254.289 2.854 40 30 CFEBHM O=C(CCCCOc1ccc2ccccc2c1)N[O-] ZINC000141182321 378241470 /nfs/dbraw/zinc/24/14/70/378241470.db2.gz VHTRHRBTAWZLMG-UHFFFAOYSA-N -1 3 259.305 2.894 40 30 CFEBHM O=C1[N-]c2c(cc(F)cc2F)C1=NNc1ccccc1 ZINC000223750506 284925932 /nfs/dbraw/zinc/92/59/32/284925932.db2.gz PNGWSHLHDLNXBC-UHFFFAOYSA-N -1 3 273.242 2.733 40 30 CFEBHM C/C(=N/N1CCOCC1)c1ccc2ccccc2c1[O-] ZINC000102956181 393853865 /nfs/dbraw/zinc/85/38/65/393853865.db2.gz OMKXVGBWNGNUCA-ATVHPVEESA-N -1 3 270.332 2.602 40 30 CFEBHM O=C1c2ccccc2C(=O)C1=Cc1ccccc1[O-] ZINC000000157722 280331568 /nfs/dbraw/zinc/33/15/68/280331568.db2.gz XKBWDZLGDIYHGT-UHFFFAOYSA-N -1 3 250.253 2.855 40 30 CFEBHM COc1ccc(C=CC([O-])=CC(=O)C(F)F)cc1 ZINC000100316297 185712289 /nfs/dbraw/zinc/71/22/89/185712289.db2.gz CDQCUFBVMKVGBB-GORDUTHDSA-N -1 3 254.232 2.502 40 30 CFEBHM O=C(COc1ccc(/C=N\[O-])cc1)Nc1ccc(F)cc1 ZINC000109642628 347746177 /nfs/dbraw/zinc/74/61/77/347746177.db2.gz SHBXQLRBDQEEMU-MFOYZWKCSA-N -1 3 288.278 2.651 40 30 CFEBHM CCOC(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F ZINC000100933179 375630979 /nfs/dbraw/zinc/63/09/79/375630979.db2.gz MTHZMPNHGWYWJT-ARJAWSKDSA-N -1 3 284.127 2.824 40 30 CFEBHM Cc1[n-]oc(=O)c1NNc1ccc(Cl)cc1Cl ZINC000104287954 375777398 /nfs/dbraw/zinc/77/73/98/375777398.db2.gz AVCZFBKFYDUHAM-GWEGCEQHSA-N -1 3 274.107 2.896 40 30 CFEBHM Cc1cccc(NC(=O)COc2ccc(/C=N\[O-])cc2)c1 ZINC000409005553 380953633 /nfs/dbraw/zinc/95/36/33/380953633.db2.gz FDOWRQCJPYSAOO-YVLHZVERSA-N -1 3 284.315 2.821 40 30 CFEBHM CC(=O)Nc1ccc2c(c1)/C(=N\[O-])c1ccccc1-2 ZINC000016955109 393481824 /nfs/dbraw/zinc/48/18/24/393481824.db2.gz FMDARDLASGKTGO-ICFOKQHNSA-N -1 3 252.273 2.852 40 30 CFEBHM COc1ccccc1/C=N/N=C/c1ccccc1[O-] ZINC000001709464 169747279 /nfs/dbraw/zinc/74/72/79/169747279.db2.gz RWTYDYAMJSXTOG-OTYYAQKOSA-N -1 3 254.289 2.854 40 30 CFEBHM C#CCOc1c(Br)cc(/C=N\[O-])cc1OCC ZINC000012729798 170505885 /nfs/dbraw/zinc/50/58/85/170505885.db2.gz CKUSWORHPFXRBR-ZSOIEALJSA-N -1 3 298.136 2.668 40 30 CFEBHM