smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c([N+](=O)[O-])cc1C ZINC000408527653 231049883 /nfs/dbraw/zinc/04/98/83/231049883.db2.gz GDDFMWLGYRXERV-GXDHUFHOSA-N -1 0 394.387 3.099 40 10 GGCBRM C[C@H]1Cc2cc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)ccc2O1 ZINC000408710769 231103325 /nfs/dbraw/zinc/10/33/25/231103325.db2.gz JRXPUDHDOZLEOO-UJFYRASASA-N -1 0 382.803 3.330 40 10 GGCBRM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(OC(C)C)c1 ZINC000408814728 231117455 /nfs/dbraw/zinc/11/74/55/231117455.db2.gz SAHHXGLSPNYLFZ-GZTJUZNOSA-N -1 0 394.427 3.457 40 10 GGCBRM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)ccc1N1CCCC1 ZINC000408856478 231122805 /nfs/dbraw/zinc/12/28/05/231122805.db2.gz IVNGOIJMSFEGIB-PDGQHHTCSA-N -1 0 393.418 3.401 40 10 GGCBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C\c1cccc(Br)c1 ZINC000408875782 231123632 /nfs/dbraw/zinc/12/36/32/231123632.db2.gz HQZHCINDKSTVSW-UVTDQMKNSA-N -1 0 387.258 3.280 40 10 GGCBRM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(O)c1 ZINC000408892730 231125553 /nfs/dbraw/zinc/12/55/53/231125553.db2.gz CCDYPQPRQIEMNJ-VGOFMYFVSA-N -1 0 386.791 3.029 40 10 GGCBRM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1 ZINC000408903366 231127534 /nfs/dbraw/zinc/12/75/34/231127534.db2.gz RRHVDMFPIMASLZ-QGOAFFKASA-N -1 0 379.391 3.092 40 10 GGCBRM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000408802145 231115399 /nfs/dbraw/zinc/11/53/99/231115399.db2.gz XBEKDPQOQCCOBJ-RIYZIHGNSA-N -1 0 386.791 3.024 40 10 GGCBRM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(OC(C)C)c1 ZINC000408803225 231115790 /nfs/dbraw/zinc/11/57/90/231115790.db2.gz MRGHDULVACMFLV-WOJGMQOQSA-N -1 0 394.427 3.457 40 10 GGCBRM Cc1ccc(COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1C ZINC000408808579 231116048 /nfs/dbraw/zinc/11/60/48/231116048.db2.gz JMOXUSXVYKILFS-UHFFFAOYSA-N -1 0 384.819 3.285 40 10 GGCBRM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1cc(Cl)ccc1Cl ZINC000408998972 231145063 /nfs/dbraw/zinc/14/50/63/231145063.db2.gz JQVVMKLGJSJKDK-QPEQYQDCSA-N -1 0 392.242 3.493 40 10 GGCBRM COc1ccc(/C=C/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000409017496 231146441 /nfs/dbraw/zinc/14/64/41/231146441.db2.gz WYXAKKVVKNHMAW-FKKWJZCKSA-N -1 0 394.452 3.091 40 10 GGCBRM O=C([O-])CN1C(=O)/C(=C\c2cccn2-c2ccc(Cl)cc2)SC1=S ZINC000408941778 231134400 /nfs/dbraw/zinc/13/44/00/231134400.db2.gz KHPPUJRQCJZGRD-MDWZMJQESA-N -1 0 378.862 3.417 40 10 GGCBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCCC4)c(F)c3)C2=O)c1 ZINC000409066835 231154412 /nfs/dbraw/zinc/15/44/12/231154412.db2.gz MLZKDAGYQFWHJU-SFQUDFHCSA-N -1 0 393.418 3.401 40 10 GGCBRM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1c(Cl)cccc1Cl ZINC000409199193 231178207 /nfs/dbraw/zinc/17/82/07/231178207.db2.gz BRZOCNZEQBSNOX-XYOKQWHBSA-N -1 0 377.183 3.365 40 10 GGCBRM CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2OCC)C1=O ZINC000409245087 231186984 /nfs/dbraw/zinc/18/69/84/231186984.db2.gz NETNBGBVFBYTOB-FYWRMAATSA-N -1 0 380.400 3.150 40 10 GGCBRM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(OC)c1C ZINC000409246394 231187591 /nfs/dbraw/zinc/18/75/91/231187591.db2.gz HPXWOGIMGXHIDC-RVDMUPIBSA-N -1 0 396.468 3.152 40 10 GGCBRM O=C1[N-]C(=O)N(c2ccncc2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 ZINC000409393363 231200065 /nfs/dbraw/zinc/20/00/65/231200065.db2.gz QODHNODFJBQINA-SFQUDFHCSA-N -1 0 392.802 3.192 40 10 GGCBRM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000408984177 529662373 /nfs/dbraw/zinc/66/23/73/529662373.db2.gz IEKYHUMGYBTHQM-ZROIWOOFSA-N -1 0 399.790 3.477 40 10 GGCBRM CCOc1cc(/C=C2\SC(=S)N([C@H](CC(C)C)C(=O)[O-])C2=O)ccc1O ZINC000005372090 204128017 /nfs/dbraw/zinc/12/80/17/204128017.db2.gz RBJXYLOBLGKPPA-CDCQXCROSA-N -1 0 395.502 3.491 40 10 GGCBRM CCOc1cc(/C=C2\SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C2=O)ccc1O ZINC000005372087 204128182 /nfs/dbraw/zinc/12/81/82/204128182.db2.gz RBJXYLOBLGKPPA-ZENNRRHLSA-N -1 0 395.502 3.491 40 10 GGCBRM COc1ccc(/C=C2\SC(=S)N([C@H](CC(C)C)C(=O)[O-])C2=O)cc1OC ZINC000005371409 204128731 /nfs/dbraw/zinc/12/87/31/204128731.db2.gz KZKZIURZZIQDFF-CDCQXCROSA-N -1 0 395.502 3.404 40 10 GGCBRM CC[C@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)SC1=S ZINC000005374078 204129859 /nfs/dbraw/zinc/12/98/59/204129859.db2.gz CRLWIEVYWZVPJE-NEQSRXPGSA-N -1 0 393.486 3.174 40 10 GGCBRM CC(C)(OC(=O)N[C@H](CC(N)=O)C(=O)[O-])c1ccc(/N=N/c2ccccc2)cc1 ZINC000005492416 204136066 /nfs/dbraw/zinc/13/60/66/204136066.db2.gz CYAURHDYGNVMLA-QOJBGXHZSA-N -1 0 398.419 3.392 40 10 GGCBRM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000006523378 204182140 /nfs/dbraw/zinc/18/21/40/204182140.db2.gz CMDLVPHUZMUYLX-XWKQNIGYSA-N -1 0 391.489 3.345 40 10 GGCBRM Cc1noc([N-]S(=O)(=O)c2ccc(NNC3=CC(=O)C(=O)N=C3)cc2)c1C ZINC000016951629 204603969 /nfs/dbraw/zinc/60/39/69/204603969.db2.gz XGKIWRUJQWLFSH-VHEBQXMUSA-N -1 0 389.393 3.314 40 10 GGCBRM COC(=O)c1ccc(C=C2SC(Nc3ccccc3C(=O)[O-])=NC2=O)cc1 ZINC000020227001 204709162 /nfs/dbraw/zinc/70/91/62/204709162.db2.gz UATPRTHZCRVKJE-GDNBJRDFSA-N -1 0 382.397 3.254 40 10 GGCBRM CCCOc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OCC ZINC000002811699 205813415 /nfs/dbraw/zinc/81/34/15/205813415.db2.gz OMKHIHZIWSWMEH-NTEUORMPSA-N -1 0 381.475 3.160 40 10 GGCBRM CC(C)(C)c1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000026532489 206001938 /nfs/dbraw/zinc/00/19/38/206001938.db2.gz QSBMHBTZSCHOLR-RAXLEYEMSA-N -1 0 385.532 3.073 40 10 GGCBRM CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)CCCN3C)SC1=S ZINC000054360854 206209962 /nfs/dbraw/zinc/20/99/62/206209962.db2.gz ROGUVRMFTXAKFO-DDITZMBXSA-N -1 0 390.530 3.379 40 10 GGCBRM COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccccc1C(=O)[O-] ZINC000408769932 533267338 /nfs/dbraw/zinc/26/73/38/533267338.db2.gz QSPXLDIDENQHFG-PDGQHHTCSA-N -1 0 393.395 3.271 40 10 GGCBRM COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)ccc3C)C2=O)c1OC ZINC000409221889 533387471 /nfs/dbraw/zinc/38/74/71/533387471.db2.gz VPTVKNMWSVZARL-RVDMUPIBSA-N -1 0 396.468 3.152 40 10 GGCBRM COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c1OC(C)C ZINC000408913065 533387110 /nfs/dbraw/zinc/38/71/10/533387110.db2.gz SHRPUOZXKLNXAH-MHWRWJLKSA-N -1 0 398.390 3.288 40 10 GGCBRM COc1cc(C)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000408548827 533564549 /nfs/dbraw/zinc/56/45/49/533564549.db2.gz LSSDCIGLECDPRF-LICLKQGHSA-N -1 0 394.427 3.295 40 10 GGCBRM Cc1c(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c2ccccc2n1C ZINC000408818124 533701380 /nfs/dbraw/zinc/70/13/80/533701380.db2.gz ZIZOUTDDNUZRLT-SFQUDFHCSA-N -1 0 375.453 3.318 40 10 GGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000408783825 533996412 /nfs/dbraw/zinc/99/64/12/533996412.db2.gz NLNWZNUJLQGWJJ-ZROIWOOFSA-N -1 0 386.791 3.024 40 10 GGCBRM Cc1ccc2ccccc2c1COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000408818503 534484495 /nfs/dbraw/zinc/48/44/95/534484495.db2.gz VSKKSKZSJJZAHF-UHFFFAOYSA-N -1 0 386.407 3.477 40 10 GGCBRM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1 ZINC000408814437 534783821 /nfs/dbraw/zinc/78/38/21/534783821.db2.gz ZEOPSSVQMUTISU-UHFFFAOYSA-N -1 0 391.210 3.322 40 10 GGCBRM O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(O)c1 ZINC000408939413 534783931 /nfs/dbraw/zinc/78/39/31/534783931.db2.gz SHAIQVUQVROZMM-GHXNOFRVSA-N -1 0 377.183 3.365 40 10 GGCBRM O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1O ZINC000408897959 534784811 /nfs/dbraw/zinc/78/48/11/534784811.db2.gz JMSFUZAXUMNACK-YRNVUSSQSA-N -1 0 377.183 3.365 40 10 GGCBRM O=C1[N-]C(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2)C(=O)N1 ZINC000408807875 534784978 /nfs/dbraw/zinc/78/49/78/534784978.db2.gz LHJXRKDBQWYFGP-UHFFFAOYSA-N -1 0 391.210 3.322 40 10 GGCBRM Cc1ccccc1N1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])C(=O)[N-]C1=S ZINC000409247993 534820599 /nfs/dbraw/zinc/82/05/99/534820599.db2.gz JGDDSKFUABFSNA-UJHPFZFGSA-N -1 0 393.424 3.291 40 10 GGCBRM Cc1ccccc1N1C(=O)/C(=C/C=C/c2ccc(N(C)C)cc2)C(=O)[N-]C1=S ZINC000409229258 534821467 /nfs/dbraw/zinc/82/14/67/534821467.db2.gz MFPGIILWUJTTKO-GRXZFAKESA-N -1 0 391.496 3.449 40 10 GGCBRM CCCCCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000408537576 528146707 /nfs/dbraw/zinc/14/67/07/528146707.db2.gz FTTRQMXFQWZIRP-UHFFFAOYSA-N -1 0 394.855 3.447 40 10 GGCBRM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(C)C ZINC000409339619 528197602 /nfs/dbraw/zinc/19/76/02/528197602.db2.gz XEMMYLFVUMINOS-ZSOIEALJSA-N -1 0 381.475 3.158 40 10 GGCBRM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000408913923 528293077 /nfs/dbraw/zinc/29/30/77/528293077.db2.gz WBWIYCMCTWXBCY-LDADJPATSA-N -1 0 381.407 3.338 40 10 GGCBRM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)o1 ZINC000408820403 528293362 /nfs/dbraw/zinc/29/33/62/528293362.db2.gz VVZHJXDCJKEVAA-SFQUDFHCSA-N -1 0 381.432 3.409 40 10 GGCBRM CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000408814251 528334593 /nfs/dbraw/zinc/33/45/93/528334593.db2.gz OQBNNLFWYBXIHS-WOJGMQOQSA-N -1 0 394.427 3.377 40 10 GGCBRM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000408778859 528369515 /nfs/dbraw/zinc/36/95/15/528369515.db2.gz YULLROMLATWDKB-SFQUDFHCSA-N -1 0 394.427 3.459 40 10 GGCBRM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000408780041 528369542 /nfs/dbraw/zinc/36/95/42/528369542.db2.gz QVEOVXPIHJGWNZ-GZTJUZNOSA-N -1 0 394.427 3.377 40 10 GGCBRM CCOc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000408532476 528481540 /nfs/dbraw/zinc/48/15/40/528481540.db2.gz MVHWHRRDNKSQEE-SDNWHVSQSA-N -1 0 385.807 3.318 40 10 GGCBRM CCCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000408945352 528768197 /nfs/dbraw/zinc/76/81/97/528768197.db2.gz WGNJLOUCAZBUJE-FOWTUZBSSA-N -1 0 395.371 3.050 40 10 GGCBRM CCOc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000096569509 535486378 /nfs/dbraw/zinc/48/63/78/535486378.db2.gz LOAJSOIWZQCVIA-NTEUORMPSA-N -1 0 380.356 3.321 40 10 GGCBRM O=C([O-])CN1C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)SC1=S ZINC000001639618 564185678 /nfs/dbraw/zinc/18/56/78/564185678.db2.gz HYOWOVPPXHUVJI-QDEBKDIKSA-N -1 0 397.275 3.216 40 10 GGCBRM Cc1ccc2nsnc2c1S(=O)(=O)[N-]c1ccc2nsnc2c1C ZINC000003011946 564192140 /nfs/dbraw/zinc/19/21/40/564192140.db2.gz RXXWVAMMAQCHDC-UHFFFAOYSA-N -1 0 377.476 3.114 40 10 GGCBRM Cc1nnc([N-]S(=O)(=O)c2ccc(N=Nc3ccc(=O)[nH]c3)cc2)s1 ZINC000018323891 564301300 /nfs/dbraw/zinc/30/13/00/564301300.db2.gz MGLZJGJFDDERIS-ISLYRVAYSA-N -1 0 376.423 3.163 40 10 GGCBRM CCCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000027532011 564354989 /nfs/dbraw/zinc/35/49/89/564354989.db2.gz XRNAJWUHAFYKEZ-UHFFFAOYSA-N -1 0 397.225 3.226 40 10 GGCBRM CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1 ZINC000032099615 564396706 /nfs/dbraw/zinc/39/67/06/564396706.db2.gz VHEZMCKMOJNXFC-WJDWOHSUSA-N -1 0 387.233 3.309 40 10 GGCBRM CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O ZINC000059109618 564692667 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40 10 GGCBRM CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(CC)c3C)C(=O)[N-]C2=S)cc1 ZINC000001135534 570247018 /nfs/dbraw/zinc/24/70/18/570247018.db2.gz YFCZLKOFYONFAJ-PDGQHHTCSA-N -1 0 397.500 3.355 40 10 GGCBRM COc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000001186933 570256625 /nfs/dbraw/zinc/25/66/25/570256625.db2.gz YFVHHXTVZOPWSO-GZTJUZNOSA-N -1 0 376.368 3.103 40 10 GGCBRM O=C([O-])C1=Nc2nc(SCc3ccccc3)nn2[C@H](c2ccccc2O)C1 ZINC000102335992 570288493 /nfs/dbraw/zinc/28/84/93/570288493.db2.gz UGKWSODRGDXHDR-HNNXBMFYSA-N -1 0 380.429 3.259 40 10 GGCBRM Cc1noc([N-]S(=O)(=O)c2ccc(NNC3=CC(=O)C(=O)N=C3)cc2)c1C ZINC000104124350 570298040 /nfs/dbraw/zinc/29/80/40/570298040.db2.gz XGKIWRUJQWLFSH-HNENSFHCSA-N -1 0 389.393 3.314 40 10 GGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(C)n(C)c4ccccc34)C2=O)cc1 ZINC000002982424 570322411 /nfs/dbraw/zinc/32/24/11/570322411.db2.gz ORSJRNLLRPZMBT-LDADJPATSA-N -1 0 389.411 3.162 40 10 GGCBRM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000003049686 570326870 /nfs/dbraw/zinc/32/68/70/570326870.db2.gz CDACBOBBSVCLPC-ZROIWOOFSA-N -1 0 386.791 3.024 40 10 GGCBRM COCCn1c(C)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c1C ZINC000059087210 570649421 /nfs/dbraw/zinc/64/94/21/570649421.db2.gz KVWAZUHLZGNSCJ-GZTJUZNOSA-N -1 0 385.395 3.397 40 10 GGCBRM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)c1 ZINC000059104516 570649635 /nfs/dbraw/zinc/64/96/35/570649635.db2.gz RLFJSNXRMXVCIC-OVCLIPMQSA-N -1 0 380.356 3.239 40 10 GGCBRM Cc1c(/C=C2/C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c2ccccc2n1C ZINC000059249446 570652575 /nfs/dbraw/zinc/65/25/75/570652575.db2.gz YULLEGULHLWSPE-BOPFTXTBSA-N -1 0 377.375 3.292 40 10 GGCBRM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C)c([N+](=O)[O-])c3)C2=O)c1 ZINC000408771906 570682301 /nfs/dbraw/zinc/68/23/01/570682301.db2.gz IZOFGKNFRBZLAB-CXUHLZMHSA-N -1 0 379.372 3.186 40 10 GGCBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)cc1 ZINC000408774828 570682696 /nfs/dbraw/zinc/68/26/96/570682696.db2.gz DCNNUPVKRBOTFX-NTEUORMPSA-N -1 0 386.791 3.111 40 10 GGCBRM CN(C)c1ccc(/C=C2\C(=O)[N-]N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000000910397 570711209 /nfs/dbraw/zinc/71/12/09/570711209.db2.gz SOYYYBMDIIRKCM-MHWRWJLKSA-N -1 0 375.350 3.233 40 10 GGCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)ccc1OC(C)C ZINC000006479399 570743493 /nfs/dbraw/zinc/74/34/93/570743493.db2.gz CUYWVQJCCSYRAM-LFIBNONCSA-N -1 0 394.427 3.457 40 10 GGCBRM CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000013477244 570755634 /nfs/dbraw/zinc/75/56/34/570755634.db2.gz SOYYYBMDIIRKCM-YBEGLDIGSA-N -1 0 375.350 3.233 40 10 GGCBRM COc1cccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c1OC(C)C ZINC000015013896 570871894 /nfs/dbraw/zinc/87/18/94/570871894.db2.gz HZZSGEUECAUJSQ-VBKFSLOCSA-N -1 0 386.448 3.277 40 10 GGCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNNc3ccc(C)c(C)c3)C2=O)c(C)c1 ZINC000016284846 570920672 /nfs/dbraw/zinc/92/06/72/570920672.db2.gz JAHCSNFEJSWCGG-BOPFTXTBSA-N -1 0 378.432 3.004 40 10 GGCBRM O=C([O-])[C@H]1CCC[N@H+]1Cc1c([O-])cc(O)c2c(=O)c(-c3ccc(F)cc3)coc12 ZINC000004025013 1398376562 /nfs/dbraw/zinc/37/65/62/1398376562.db2.gz ZIFSINOWVDGDEJ-OAHLLOKOSA-N -1 0 399.374 3.059 40 10 biogenic GGCBRM O=C(Oc1ccccc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O)c1ccccc1 ZINC000008380934 1398827663 /nfs/dbraw/zinc/82/76/63/1398827663.db2.gz LGMYBJHMEHBLQQ-XDJHFCHBSA-N -1 0 384.391 3.367 40 10 GGCBRM CCc1c(-c2ccc(F)cc2)nn2c1N[C@@H](c1ccccc1O)C[C@]2(O)C(=O)[O-] ZINC000072333460 1409849959 /nfs/dbraw/zinc/84/99/59/1409849959.db2.gz BTWFVRWNVOPJJG-IERDGZPVSA-N -1 0 397.406 3.244 40 10 GGCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCc3ccc4c(c3)OCO4)C2=O)cc1C ZINC000103105871 1410828161 /nfs/dbraw/zinc/82/81/61/1410828161.db2.gz GUEPIWDKJAEBFE-YBEGLDIGSA-N -1 0 393.399 3.129 40 10 GGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OC(C)(C)C ZINC000107554507 1411387638 /nfs/dbraw/zinc/38/76/38/1411387638.db2.gz LMMSVOYBFMKHMS-WJDWOHSUSA-N -1 0 396.443 3.343 40 10 GGCBRM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000107656203 1411396071 /nfs/dbraw/zinc/39/60/71/1411396071.db2.gz MGNKWOOSKLAZAP-RKPNYOAGSA-N -1 0 398.415 3.128 40 10 GGCBRM CC[C@H](C)Oc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000108976748 1411653380 /nfs/dbraw/zinc/65/33/80/1411653380.db2.gz CRPDSYBJCYWWGC-RERGGYADSA-N -1 0 381.388 3.234 40 10 GGCBRM CC[C@@H](C)Oc1c(OC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC ZINC000108986062 1411654525 /nfs/dbraw/zinc/65/45/25/1411654525.db2.gz SJMCMUMTINQYRA-RQNDZEIBSA-N -1 0 396.443 3.343 40 10 GGCBRM CC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000409338105 529382891 /nfs/dbraw/zinc/38/28/91/529382891.db2.gz DBZNEMONIPCRBL-WWNSAXIVSA-N -1 0 381.475 3.158 40 10 GGCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc([N+](=O)[O-])c(C)c3)C2=O)cc1C ZINC000408535722 231053868 /nfs/dbraw/zinc/05/38/68/231053868.db2.gz ZVMUELOALGBIEV-MHWRWJLKSA-N -1 0 394.387 3.099 40 10 GGCBRM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNc3cccc([N+](=O)[O-])c3)C2=O)c(C)c1 ZINC000408536515 231054050 /nfs/dbraw/zinc/05/40/50/231054050.db2.gz WQKXDFPGUAQORD-MHWRWJLKSA-N -1 0 394.387 3.099 40 10 GGCBRM Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1cccc(Cl)c1C ZINC000408591633 231070690 /nfs/dbraw/zinc/07/06/90/231070690.db2.gz JTEPGJCYGKPWSO-OVCLIPMQSA-N -1 0 387.823 3.033 40 10 GGCBRM Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000408594375 231071951 /nfs/dbraw/zinc/07/19/51/231071951.db2.gz OUXXSUIJKGVJCY-YBFXNURJSA-N -1 0 389.411 3.225 40 10 GGCBRM Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000408595401 231072723 /nfs/dbraw/zinc/07/27/23/231072723.db2.gz QDVZREYHSNODEF-VCHYOVAHSA-N -1 0 381.432 3.195 40 10 GGCBRM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(Cl)ccc1O ZINC000408855997 231122337 /nfs/dbraw/zinc/12/23/37/231122337.db2.gz IIRUOQSVUXJBKP-DHZHZOJOSA-N -1 0 376.796 3.016 40 10 GGCBRM Cc1cc(C)cc(COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Cl)c1 ZINC000408887275 231124449 /nfs/dbraw/zinc/12/44/49/231124449.db2.gz NIPVONFXNGWFRG-UHFFFAOYSA-N -1 0 384.819 3.285 40 10 GGCBRM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1cc(Cl)ccc1O ZINC000408883829 231124706 /nfs/dbraw/zinc/12/47/06/231124706.db2.gz WUADARLUVCQFTP-DHZHZOJOSA-N -1 0 377.183 3.365 40 10 GGCBRM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)c(OC)c1 ZINC000408796937 231115176 /nfs/dbraw/zinc/11/51/76/231115176.db2.gz FDTBVLSXSLDTTN-OVCLIPMQSA-N -1 0 386.791 3.024 40 10 GGCBRM Cc1ccc(COc2ccc3ccccc3c2C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000408800003 231115741 /nfs/dbraw/zinc/11/57/41/231115741.db2.gz MPLITAWUAHFHPF-UHFFFAOYSA-N -1 0 386.407 3.477 40 10 GGCBRM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccn1-c1ccccc1F ZINC000408962728 231136284 /nfs/dbraw/zinc/13/62/84/231136284.db2.gz TYQCBKAWEVHJFF-FOWTUZBSSA-N -1 0 393.349 3.422 40 10 GGCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(O)cc3)C2=O)cc1 ZINC000408964352 231137443 /nfs/dbraw/zinc/13/74/43/231137443.db2.gz GIWCCKCNNLPSHI-CPNJWEJPSA-N -1 0 387.395 3.158 40 10 GGCBRM O=C([O-])COc1cccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)c1 ZINC000408971900 231138219 /nfs/dbraw/zinc/13/82/19/231138219.db2.gz LPQCVIWEYYOCCD-GDNBJRDFSA-N -1 0 390.317 3.499 40 10 GGCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1Cl ZINC000408981801 231141461 /nfs/dbraw/zinc/14/14/61/231141461.db2.gz CBXJEJQXUJZIIP-MLPAPPSSSA-N -1 0 384.775 3.044 40 10 GGCBRM Cc1cccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)C(=O)[N-]C2=S)c1C ZINC000409123894 231167485 /nfs/dbraw/zinc/16/74/85/231167485.db2.gz FOHMZRGXPJRKLB-ATVHPVEESA-N -1 0 379.485 3.201 40 10 GGCBRM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)c1 ZINC000409129965 231168160 /nfs/dbraw/zinc/16/81/60/231168160.db2.gz LLOWQGXEEHHSPX-GZTJUZNOSA-N -1 0 380.469 3.452 40 10 GGCBRM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)cc1 ZINC000409067571 231154502 /nfs/dbraw/zinc/15/45/02/231154502.db2.gz FKFBDGQPLKBASR-GXDHUFHOSA-N -1 0 386.860 3.488 40 10 GGCBRM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 ZINC000409095647 231158764 /nfs/dbraw/zinc/15/87/64/231158764.db2.gz IEPBBNVEHZOOSW-FOWTUZBSSA-N -1 0 379.391 3.092 40 10 GGCBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 ZINC000409104231 231161265 /nfs/dbraw/zinc/16/12/65/231161265.db2.gz BYCHNJLXBAXYCF-FOWTUZBSSA-N -1 0 395.459 3.257 40 10 GGCBRM COc1ccc(/C=C/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)cc1 ZINC000409237600 231185516 /nfs/dbraw/zinc/18/55/16/231185516.db2.gz KCAYOGLIIPUZLB-NQLWTVTNSA-N -1 0 378.453 3.391 40 10 GGCBRM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CC=Cc2ccc(OC)cc2)C1=O ZINC000409242770 231186515 /nfs/dbraw/zinc/18/65/15/231186515.db2.gz YFRZBNSMQHTMPT-WMAWMELHSA-N -1 0 392.411 3.317 40 10 GGCBRM Cc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)o3)C(=O)[N-]C2=S)cc1Cl ZINC000409244613 231186905 /nfs/dbraw/zinc/18/69/05/231186905.db2.gz GFRGBOQALFQDSA-UKTHLTGXSA-N -1 0 389.864 3.139 40 10 GGCBRM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(C)n(CC)c2C)C1=O ZINC000409249317 231187487 /nfs/dbraw/zinc/18/74/87/231187487.db2.gz NFGZROGJYIRWBQ-FOWTUZBSSA-N -1 0 381.432 3.190 40 10 GGCBRM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c(C)n1-c1ccccc1 ZINC000409390314 231199489 /nfs/dbraw/zinc/19/94/89/231199489.db2.gz DYSOMFAVMGASRB-UYRXBGFRSA-N -1 0 386.411 3.156 40 10 GGCBRM CCn1cccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2Cl)C1=O ZINC000409074690 529546781 /nfs/dbraw/zinc/54/67/81/529546781.db2.gz UQPZATVJMRYJJW-PKNBQFBNSA-N -1 0 378.215 3.481 40 10 GGCBRM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(N3CCCC3)o2)C1=O ZINC000408859129 529586359 /nfs/dbraw/zinc/58/63/59/529586359.db2.gz TUDBEDWLESDTGM-DTQAZKPQSA-N -1 0 379.416 3.109 40 10 GGCBRM CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(C)c([N+](=O)[O-])c2)C1=O ZINC000408535928 529586607 /nfs/dbraw/zinc/58/66/07/529586607.db2.gz URVDPPTXRDLWAQ-RVDMUPIBSA-N -1 0 394.387 3.044 40 10 GGCBRM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(CC)CC)o3)C2=O)cc1 ZINC000408981790 529662435 /nfs/dbraw/zinc/66/24/35/529662435.db2.gz BXLUMXOPDQNLAI-LGMDPLHJSA-N -1 0 381.432 3.355 40 10 GGCBRM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])ccc3Cl)C2=O)cc1 ZINC000408982854 529662594 /nfs/dbraw/zinc/66/25/94/529662594.db2.gz FOMPUJKFVRCKHC-GDNBJRDFSA-N -1 0 399.790 3.477 40 10 GGCBRM CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])SC1=S ZINC000033395098 206256327 /nfs/dbraw/zinc/25/63/27/206256327.db2.gz PQYVNEYUADBGFK-WTKPLQERSA-N -1 0 389.252 3.284 40 10 GGCBRM COc1ccc(/C=C2\SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C2=O)cc1OC ZINC000005371408 206608771 /nfs/dbraw/zinc/60/87/71/206608771.db2.gz KZKZIURZZIQDFF-ZENNRRHLSA-N -1 0 395.502 3.404 40 10 GGCBRM O=C1[N-]C(=O)N(C2CCCCC2)C(=O)/C1=C\c1cccn1-c1ccc(F)cc1 ZINC000015013871 207040200 /nfs/dbraw/zinc/04/02/00/207040200.db2.gz VMZJOSYOAADBGL-AQTBWJFISA-N -1 0 381.407 3.411 40 10 GGCBRM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1 ZINC000016215422 207074369 /nfs/dbraw/zinc/07/43/69/207074369.db2.gz QWRGZMJNSGIZII-DHDCSXOGSA-N -1 0 397.343 3.119 40 10 GGCBRM 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COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c(OC(C)C)c1 ZINC000408811686 231117241 /nfs/dbraw/zinc/11/72/41/231117241.db2.gz WBCVYZHZVKQFFT-WOJGMQOQSA-N -1 0 394.427 3.457 40 10 GGCBRM Cc1cccc(COc2ccc3ccccc3c2C=C2C(=O)[N-]C(=O)NC2=O)c1 ZINC000408813683 231117628 /nfs/dbraw/zinc/11/76/28/231117628.db2.gz OSESUFPBIUMRFX-UHFFFAOYSA-N -1 0 386.407 3.477 40 10 GGCBRM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc4c(cc3Cl)OCO4)C2=O)c1 ZINC000408896668 231125572 /nfs/dbraw/zinc/12/55/72/231125572.db2.gz HBPPSBYBVMYXHQ-MKMNVTDBSA-N -1 0 398.802 3.352 40 10 GGCBRM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCCCC2)cc1 ZINC000408959741 231135416 /nfs/dbraw/zinc/13/54/16/231135416.db2.gz DZWSZPQYEOSISW-XDJHFCHBSA-N -1 0 375.428 3.343 40 10 GGCBRM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(OC)c1C ZINC000408962797 231136171 /nfs/dbraw/zinc/13/61/71/231136171.db2.gz VDCHLCMQVJPLRQ-GZTJUZNOSA-N -1 0 394.427 3.295 40 10 GGCBRM Cc1cc(N2CCCC2)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000408961615 231136276 /nfs/dbraw/zinc/13/62/76/231136276.db2.gz TWKZAUAMLLYWPI-XMHGGMMESA-N -1 0 375.428 3.262 40 10 GGCBRM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCCCC2)cc1 ZINC000408961052 231136500 /nfs/dbraw/zinc/13/65/00/231136500.db2.gz QLERCHSIBKMJQW-CPNJWEJPSA-N -1 0 393.418 3.482 40 10 GGCBRM O=C([O-])COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1 ZINC000408969713 231138013 /nfs/dbraw/zinc/13/80/13/231138013.db2.gz SIUDVFBAHDCAPC-GDNBJRDFSA-N -1 0 390.317 3.499 40 10 GGCBRM Cc1cc(C)cc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)C(=O)[N-]C2=S)c1 ZINC000409013144 231146617 /nfs/dbraw/zinc/14/66/17/231146617.db2.gz SZWHCQJTSTUZJG-PDGQHHTCSA-N -1 0 379.485 3.201 40 10 GGCBRM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)c1 ZINC000409012943 231146810 /nfs/dbraw/zinc/14/68/10/231146810.db2.gz RYEOAUFBSDQAAW-WOJGMQOQSA-N -1 0 380.469 3.452 40 10 GGCBRM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000408913489 231130135 /nfs/dbraw/zinc/13/01/35/231130135.db2.gz 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O=C([O-])CCCN1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000016669726 221368067 /nfs/dbraw/zinc/36/80/67/221368067.db2.gz MUKPAQHDMIRJBE-AMZNHEOCSA-N -1 0 378.431 3.217 40 10 GGCBRM COc1cccc(/C=C2\C(C)=NN(c3ccccc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409239434 533387586 /nfs/dbraw/zinc/38/75/86/533387586.db2.gz NINDKPQXLWNTRU-IQGJIOQQSA-N -1 0 380.400 3.353 40 10 GGCBRM COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c1OC ZINC000409139607 533387231 /nfs/dbraw/zinc/38/72/31/533387231.db2.gz OLRIEEUNDGSWBN-RVDMUPIBSA-N -1 0 396.468 3.152 40 10 GGCBRM COc1cc(C)c(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000408548276 533564124 /nfs/dbraw/zinc/56/41/24/533564124.db2.gz FQLAHPKKXJIQJH-LICLKQGHSA-N -1 0 394.427 3.295 40 10 GGCBRM Cc1ccc(C)c(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)C(=O)[N-]C2=S)c1 ZINC000409249296 533671807 /nfs/dbraw/zinc/67/18/07/533671807.db2.gz SXNLDIAHIFTTEB-ATVHPVEESA-N -1 0 379.485 3.201 40 10 GGCBRM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(O)c1 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