smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c1 ZINC000408529186 532967924 /nfs/dbraw/zinc/96/79/24/532967924.db2.gz CJNGALBWKQHXSO-GFCCVEGCSA-N -1 0 385.351 2.444 40 30 GEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc(OC)ccc3OC)C2=O)c1 ZINC000408529134 533574748 /nfs/dbraw/zinc/57/47/48/533574748.db2.gz CCXTZFFYQIQDJA-OAHLLOKOSA-N -1 0 397.387 2.314 40 30 GEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNCc3ccccc3OC)C2=O)c1 ZINC000408538156 533575031 /nfs/dbraw/zinc/57/50/31/533575031.db2.gz YWRWPVQYOOXPFE-YQODDJSKSA-N -1 0 381.388 2.174 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000408535777 534268233 /nfs/dbraw/zinc/26/82/33/534268233.db2.gz OSUGIVUYCZMQOP-MRXNPFEDSA-N -1 0 395.371 2.083 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000408536331 534291481 /nfs/dbraw/zinc/29/14/81/534291481.db2.gz QXXSOLNDQGVGPA-GFCCVEGCSA-N -1 0 383.335 2.214 40 30 GEEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccnc1 ZINC000408535677 534785250 /nfs/dbraw/zinc/78/52/50/534785250.db2.gz OKOCDDPHONLKMZ-ZDUSSCGKSA-N -1 0 387.193 2.446 40 30 GEEBRM Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)[O-])c(Cl)c2)cc1 ZINC000059250521 570652928 /nfs/dbraw/zinc/65/29/28/570652928.db2.gz VCJOXFGBHNZFIA-GIJQJNRQSA-N -1 0 382.825 2.424 40 30 GEEBRM Cc1ccccc1N=Nc1c(-c2ccc([N+](=O)[O-])cc2)[n-]n(C(N)=S)c1=O ZINC000006302734 570669341 /nfs/dbraw/zinc/66/93/41/570669341.db2.gz WDOUMTLOGDROLJ-HMMYKYKNSA-N -1 0 382.405 2.161 40 30 GEEBRM COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1O[C@H](C)C(=O)[O-] ZINC000409008712 570694012 /nfs/dbraw/zinc/69/40/12/570694012.db2.gz BDIUPUZCOAVIIS-OTGIAGGSSA-N -1 0 392.433 2.168 40 30 GEEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O ZINC000007325458 571045721 /nfs/dbraw/zinc/04/57/21/571045721.db2.gz SEUNYTYHSXJAAM-UHFFFAOYSA-N -1 0 399.472 2.312 40 30 GEEBRM Cc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc2n1CC(=O)[O-] ZINC000409341131 231192875 /nfs/dbraw/zinc/19/28/75/231192875.db2.gz CSOGWCOFLFCESV-UHFFFAOYSA-N -1 0 376.372 2.332 40 30 GEEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNCc3ccccc3OC)C2=O)cc1 ZINC000408528018 533997026 /nfs/dbraw/zinc/99/70/26/533997026.db2.gz APEAEHYMFNREFQ-YQODDJSKSA-N -1 0 381.388 2.174 40 30 GEEBRM Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2=N[N-]c1nnc2c3ccccc3[nH]c2n1 ZINC000013549334 525558137 /nfs/dbraw/zinc/55/81/37/525558137.db2.gz MRRNCNXODQFLPG-UHFFFAOYSA-N -1 0 388.347 2.491 40 30 GEEBRM C=CCOc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1 ZINC000224309038 570392584 /nfs/dbraw/zinc/39/25/84/570392584.db2.gz IYEBNWABZKBUHD-UHFFFAOYSA-N -1 0 382.467 2.498 40 30 GEEBRM CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)[O-])c(Br)c1 ZINC000033775250 642504595 /nfs/dbraw/zinc/50/45/95/642504595.db2.gz VKYJCFKJYFDSCR-FZSIALSZSA-N -1 0 394.678 2.384 40 30 GEEBRM Cc1ccc(N2C(=O)C(=CNc3cc([N+](=O)[O-])ccc3O)C(=O)[N-]C2=S)cc1 ZINC000408752664 231111444 /nfs/dbraw/zinc/11/14/44/231111444.db2.gz JDHJDHAKDDZSEY-ATDWHHCWSA-N -1 0 398.400 2.375 40 30 GEEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc3c(c2)n(C)c(=O)n3C)c1[N+](=O)[O-] ZINC000409206116 231180192 /nfs/dbraw/zinc/18/01/92/231180192.db2.gz HRTACNTVHAHHIK-GQCTYLIASA-N -1 0 395.375 2.074 40 30 GEEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000408536115 533995608 /nfs/dbraw/zinc/99/56/08/533995608.db2.gz PUCUENICWTWJNE-KRWDZBQOSA-N -1 0 380.404 2.363 40 30 GEEBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc([N+](=O)[O-])c2)C1=O ZINC000408533519 534130342 /nfs/dbraw/zinc/13/03/42/534130342.db2.gz JZMXCBRKDWYERY-ZDUSSCGKSA-N -1 0 382.332 2.205 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c1 ZINC000408537039 534269130 /nfs/dbraw/zinc/26/91/30/534269130.db2.gz UKNKTORGDIPKLN-CYBMUJFWSA-N -1 0 383.335 2.214 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000408538279 534291490 /nfs/dbraw/zinc/29/14/90/534291490.db2.gz ZWOCGBPDSBCNLQ-CQSZACIVSA-N -1 0 379.372 2.383 40 30 GEEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)Cc1ccc(C(=O)OC)cc1 ZINC000019933086 518942982 /nfs/dbraw/zinc/94/29/82/518942982.db2.gz YRVARVOSKCGFHN-UHFFFAOYSA-N -1 0 388.445 2.331 40 30 GEEBRM CNc1nc(N=NCc2cc(Br)cc([N+](=O)[O-])c2[O-])ncc1F ZINC000015018817 522685281 /nfs/dbraw/zinc/68/52/81/522685281.db2.gz ZEYSBYHJZOGKSG-INGKJJEOSA-N -1 0 385.153 2.480 40 30 GEEBRM COC(=O)C1=C(C)[C@@](C(=O)OC)(/C(C)=N\[O-])NC(C)=C1c1ccc(OC)cc1 ZINC000033690994 522890385 /nfs/dbraw/zinc/89/03/85/522890385.db2.gz DGYCSARTWBIFKR-CWGWECIMSA-N -1 0 388.420 2.281 40 30 GEEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000408804773 527092494 /nfs/dbraw/zinc/09/24/94/527092494.db2.gz BHZRCEVGNJYCNS-GZTJUZNOSA-N -1 0 391.339 2.273 40 30 GEEBRM N#CCN1CCC[C@H]1c1ccnc([N-]c2nc(C(=O)N3CCCO3)cs2)n1 ZINC000585294968 570274968 /nfs/dbraw/zinc/27/49/68/570274968.db2.gz WSIDJEPXEKSPDE-AWEZNQCLSA-N -1 0 385.453 2.115 40 30 GEEBRM C=CCOc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1 ZINC000223625185 570304528 /nfs/dbraw/zinc/30/45/28/570304528.db2.gz ORFKKUQWQSOEAK-UHFFFAOYSA-N -1 0 382.467 2.498 40 30 GEEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OCC(N)=O)cc3)SC2=N)s1 ZINC000135984889 570494008 /nfs/dbraw/zinc/49/40/08/570494008.db2.gz NNAOGZZOXVXOEC-UXKRBCRTSA-N -1 0 388.474 2.382 40 30 GEEBRM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC#N ZINC000032192938 570509895 /nfs/dbraw/zinc/50/98/95/570509895.db2.gz PLJJMXSSKZSDLL-GDNBJRDFSA-N -1 0 395.346 2.403 40 30 GEEBRM C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000408937176 570687250 /nfs/dbraw/zinc/68/72/50/570687250.db2.gz MVYOEYFRGVMVDH-AQTBWJFISA-N -1 0 376.368 2.374 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000408538278 534291356 /nfs/dbraw/zinc/29/13/56/534291356.db2.gz ZWOCGBPDSBCNLQ-AWEZNQCLSA-N -1 0 379.372 2.383 40 30 GEEBRM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1OCC(=O)[O-] ZINC000019973772 570234185 /nfs/dbraw/zinc/23/41/85/570234185.db2.gz DJSXOLSNTFMISQ-HNNXBMFYSA-N -1 0 382.800 2.419 40 30 GEEBRM N#CCN1CCC[C@@H]1c1ccnc([N-]c2nc(C(=O)N3CCCO3)cs2)n1 ZINC000585294970 570274984 /nfs/dbraw/zinc/27/49/84/570274984.db2.gz WSIDJEPXEKSPDE-CQSZACIVSA-N -1 0 385.453 2.115 40 30 GEEBRM Cc1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000006283774 570669076 /nfs/dbraw/zinc/66/90/76/570669076.db2.gz KSGPLLLZNVTYBP-HMMYKYKNSA-N -1 0 382.405 2.161 40 30 GEEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1cc([N+](=O)[O-])ccc1O ZINC000408741319 231110812 /nfs/dbraw/zinc/11/08/12/231110812.db2.gz PBUNVILRJIYEBU-KBSHCFNASA-N -1 0 384.373 2.067 40 30 GEEBRM COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408535938 532966995 /nfs/dbraw/zinc/96/69/95/532966995.db2.gz PDTFZBUGXVWTMI-CYBMUJFWSA-N -1 0 397.387 2.314 40 30 GEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000408532638 533574937 /nfs/dbraw/zinc/57/49/37/533574937.db2.gz ISGDPBTVUQSZDV-HNNXBMFYSA-N -1 0 382.332 2.205 40 30 GEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc(OC)ccc3OC)C2=O)c1 ZINC000408529128 533575055 /nfs/dbraw/zinc/57/50/55/533575055.db2.gz CCXTZFFYQIQDJA-HNNXBMFYSA-N -1 0 397.387 2.314 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000408536546 534269043 /nfs/dbraw/zinc/26/90/43/534269043.db2.gz RWVBDXVQMQXHDU-INIZCTEOSA-N -1 0 395.371 2.083 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c1 ZINC000408537041 534269115 /nfs/dbraw/zinc/26/91/15/534269115.db2.gz UKNKTORGDIPKLN-ZDUSSCGKSA-N -1 0 383.335 2.214 40 30 GEEBRM C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000408858305 527229570 /nfs/dbraw/zinc/22/95/70/527229570.db2.gz RRGSDRWTKFRSPN-DXMVAZHNSA-N -1 0 376.434 2.419 40 30 GEEBRM Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1[O-])C(=O)[C@H]1O[C@H]1C3=O)=CC2=O ZINC000100249844 570421927 /nfs/dbraw/zinc/42/19/27/570421927.db2.gz AVBFKEHAFCGOKT-FCHUYYIVSA-N -1 0 390.347 2.324 40 30 GEEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1 ZINC000408742614 231110525 /nfs/dbraw/zinc/11/05/25/231110525.db2.gz WUWSOGKOYSUJQS-XKYMITNMSA-N -1 0 383.389 2.057 40 30 GEEBRM O=C([O-])c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000003472153 204008591 /nfs/dbraw/zinc/00/85/91/204008591.db2.gz MWWADYPVQRXZMD-CXUHLZMHSA-N -1 0 383.223 2.460 40 30 GEEBRM COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c1 ZINC000408529189 532967329 /nfs/dbraw/zinc/96/73/29/532967329.db2.gz CJNGALBWKQHXSO-LBPRGKRZSA-N -1 0 385.351 2.444 40 30 GEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N(C)C)cc3)C2=O)c1 ZINC000408537247 533574917 /nfs/dbraw/zinc/57/49/17/533574917.db2.gz UTYIHGHQWOLXQB-KRWDZBQOSA-N -1 0 380.404 2.363 40 30 GEEBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(N(C)C)cc2)C1=O ZINC000408535737 534130400 /nfs/dbraw/zinc/13/04/00/534130400.db2.gz OPJSKRFUXDICFM-HNNXBMFYSA-N -1 0 380.404 2.363 40 30 GEEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000408944345 527124611 /nfs/dbraw/zinc/12/46/11/527124611.db2.gz UKONCODWVBHGPB-FOWTUZBSSA-N -1 0 391.339 2.273 40 30 GEEBRM Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cc3)C(=O)[N-]C2=S)cc1 ZINC000408763048 570667748 /nfs/dbraw/zinc/66/77/48/570667748.db2.gz NFVNYQPTSXCZBJ-SMLKNPDNSA-N -1 0 397.416 2.365 40 30 GEEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1OCC#N ZINC000006627912 570747622 /nfs/dbraw/zinc/74/76/22/570747622.db2.gz YMJCFRMQCZSIRF-RVDMUPIBSA-N -1 0 377.356 2.264 40 30 GEEBRM Cc1ccc(N2C(=O)C(=CNc3ccc4c(c3)OCO4)C(=O)[N-]C2=S)cc1 ZINC000005794364 204151354 /nfs/dbraw/zinc/15/13/54/204151354.db2.gz HQKSBYUPUDRWOT-IEEVUCOHSA-N -1 0 381.413 2.490 40 30 GEEBRM COc1cccc(C(=O)Cc2nc3cc(S(=O)(=O)[O-])ccc3oc2=O)c1 ZINC000103900026 525778837 /nfs/dbraw/zinc/77/88/37/525778837.db2.gz NYTKCHXJCDUUDW-NTEUORMPSA-N -1 0 375.358 2.040 40 30 GEEBRM N#CCN1CCC[C@H](c2ccnc([N-]c3nc(C(=O)N4CCCO4)cs3)n2)C1 ZINC000585293507 570262560 /nfs/dbraw/zinc/26/25/60/570262560.db2.gz IHJONMUDATYLKR-ZDUSSCGKSA-N -1 0 399.480 2.157 40 30 GEEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000006261674 571044922 /nfs/dbraw/zinc/04/49/22/571044922.db2.gz WIISLKCSRVBEPY-ATVHPVEESA-N -1 0 391.339 2.273 40 30 GEEBRM Cc1cc(S(=O)(=O)N/C(=N/CCc2ccccc2)NN)c([S-])cc1Cl ZINC000006484373 204179975 /nfs/dbraw/zinc/17/99/75/204179975.db2.gz QGPJRVDEFUJWQV-UHFFFAOYSA-N -1 0 398.941 2.277 40 30 GEEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNCc3ccccc3OC)C2=O)cc1 ZINC000408528008 533997587 /nfs/dbraw/zinc/99/75/87/533997587.db2.gz APEAEHYMFNREFQ-GKXUUXLPSA-N -1 0 381.388 2.174 40 30 GEEBRM C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(O)cc2)C1=O ZINC000408804879 527091777 /nfs/dbraw/zinc/09/17/77/527091777.db2.gz ZUUVKWNSSBCYRM-GZTJUZNOSA-N -1 0 392.367 2.079 40 30 GEEBRM [O-]c1c(I)cc(/C=N\O)cc1I ZINC000100468273 527589773 /nfs/dbraw/zinc/58/97/73/527589773.db2.gz HKHJNPNVZZAURN-KMKOMSMNSA-N -1 0 388.930 2.410 40 30 GEEBRM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409362980 528256175 /nfs/dbraw/zinc/25/61/75/528256175.db2.gz UJBOZJJIGAJVDQ-GFCCVEGCSA-N -1 0 397.387 2.235 40 30 GEEBRM CCOC(=O)c1cc(C#N)c(SCS(=O)(=O)c2ccc(C)cc2)[n-]c1=O ZINC000016687746 570494818 /nfs/dbraw/zinc/49/48/18/570494818.db2.gz FKOPFLDLXAZCEH-UHFFFAOYSA-N -1 0 392.458 2.255 40 30 GEEBRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(CC#N)cc2)cc1OC ZINC000224806458 570531732 /nfs/dbraw/zinc/53/17/32/570531732.db2.gz CUJQHKQFVIREGP-UHFFFAOYSA-N -1 0 390.417 2.050 40 30 GEEBRM Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cc3)C(=O)[N-]C2=S)cc1 ZINC000408763040 570667611 /nfs/dbraw/zinc/66/76/11/570667611.db2.gz NFVNYQPTSXCZBJ-HNIBHBHRSA-N -1 0 397.416 2.365 40 30 GEEBRM C[C@H](Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)C(=O)[O-] ZINC000409342510 231192656 /nfs/dbraw/zinc/19/26/56/231192656.db2.gz GRYOLTPVVZYJBR-JTQLQIEISA-N -1 0 387.779 2.490 40 30 GEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNCc3ccccc3OC)C2=O)c1 ZINC000408538152 533574924 /nfs/dbraw/zinc/57/49/24/533574924.db2.gz YWRWPVQYOOXPFE-GKXUUXLPSA-N -1 0 381.388 2.174 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000408536332 534291515 /nfs/dbraw/zinc/29/15/15/534291515.db2.gz QXXSOLNDQGVGPA-LBPRGKRZSA-N -1 0 383.335 2.214 40 30 GEEBRM CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)C(=C([O-])c3cccs3)[C@]21C#N ZINC000035323557 519445266 /nfs/dbraw/zinc/44/52/66/519445266.db2.gz WGCCAMKQQJNVJK-DJIMGWMZSA-N -1 0 398.448 2.430 40 30 GEEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000408809513 527092879 /nfs/dbraw/zinc/09/28/79/527092879.db2.gz HIMWAJMWFZPYPK-FOWTUZBSSA-N -1 0 376.368 2.374 40 30 GEEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000408812455 527125093 /nfs/dbraw/zinc/12/50/93/527125093.db2.gz WPEWZPQQYJTDIN-LFIBNONCSA-N -1 0 391.339 2.273 40 30 GEEBRM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409362982 528256116 /nfs/dbraw/zinc/25/61/16/528256116.db2.gz UJBOZJJIGAJVDQ-LBPRGKRZSA-N -1 0 397.387 2.235 40 30 GEEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)s1 ZINC000224267658 570389763 /nfs/dbraw/zinc/38/97/63/570389763.db2.gz ATEGVLNQNIHTKN-UHFFFAOYSA-N -1 0 391.521 2.021 40 30 GEEBRM O=C([O-])C[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N([C@H]2C=CCC2)C1=O ZINC000005344324 570434655 /nfs/dbraw/zinc/43/46/55/570434655.db2.gz NVHLGFFLIMZFDT-HTZAMBMXSA-N -1 0 388.405 2.422 40 30 GEEBRM [O-]c1c(I)cc(I)cc1/C=N/O ZINC000101039700 209124520 /nfs/dbraw/zinc/12/45/20/209124520.db2.gz AWHTXWWYRMLYCM-XCVCLJGOSA-N -1 0 388.930 2.410 40 30 GEEBRM Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1[O-])C(=O)[C@@H]1O[C@@H]1C3=O)=CC2=O ZINC000001579585 206260617 /nfs/dbraw/zinc/26/06/17/206260617.db2.gz AVBFKEHAFCGOKT-YADHBBJMSA-N -1 0 390.347 2.324 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O ZINC000408527852 534291450 /nfs/dbraw/zinc/29/14/50/534291450.db2.gz ADOJSPOZQMNXNV-OAHLLOKOSA-N -1 0 379.372 2.383 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000408534126 534291592 /nfs/dbraw/zinc/29/15/92/534291592.db2.gz LKAPVJNTNYVVDU-HNNXBMFYSA-N -1 0 379.372 2.383 40 30 GEEBRM CCc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)[O-])ccc32)c1-c1ccccc1 ZINC000040388396 522714123 /nfs/dbraw/zinc/71/41/23/522714123.db2.gz QHUVDNKHWXYCRY-AWEZNQCLSA-N -1 0 395.444 2.224 40 30 GEEBRM COC(=O)C(=CC1=C(C(=O)[O-])[C@@]23CCCC(C)(C)[C@@H]2[C@H](OC3=O)C1=O)C(C)C ZINC000085840290 522738988 /nfs/dbraw/zinc/73/89/88/522738988.db2.gz CAXSJVGHYYBJKT-GVXCCEMESA-N -1 0 390.432 2.444 40 30 biogenic,in-man GEEBRM C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCC(=O)[O-] ZINC000409074797 527234976 /nfs/dbraw/zinc/23/49/76/527234976.db2.gz RRNQJLYUBUTHSW-UHFFFAOYSA-N -1 0 378.377 2.007 40 30 GEEBRM Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218165129 570795255 /nfs/dbraw/zinc/79/52/55/570795255.db2.gz WKJWCXOPDUGGNZ-ZHALLVOQSA-N -1 0 385.397 2.258 40 30 GEEBRM COc1cc(CN=Nc2nnn[n-]2)ccc1Oc1ccc([N+](=O)[O-])cc1C#N ZINC000016214985 570917988 /nfs/dbraw/zinc/91/79/88/570917988.db2.gz YEVDJNMZAKYAPX-GIJQJNRQSA-N -1 0 380.324 2.226 40 30 GEEBRM C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)[O-] ZINC000022007371 207244633 /nfs/dbraw/zinc/24/46/33/207244633.db2.gz QSVBUQTYFQFEHC-IDIDPBNYSA-N -1 0 396.430 2.367 40 30 world GEEBRM C[C@@H](Oc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000409349652 533927014 /nfs/dbraw/zinc/92/70/14/533927014.db2.gz RARJLBSVOAHADY-SNVBAGLBSA-N -1 0 387.779 2.490 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c1 ZINC000408740712 534252864 /nfs/dbraw/zinc/25/28/64/534252864.db2.gz LVLIPSYGCXNRLX-PZUDMAOCSA-N -1 0 381.413 2.240 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000408535389 534269162 /nfs/dbraw/zinc/26/91/62/534269162.db2.gz NXDJJXMFMLQSBZ-INIZCTEOSA-N -1 0 379.372 2.383 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000408530979 534291607 /nfs/dbraw/zinc/29/16/07/534291607.db2.gz GCTKIGRYRVXOPD-HNNXBMFYSA-N -1 0 395.371 2.083 40 30 GEEBRM COc1cccc(N2CCN(C3=NC4(CCC(C)CC4)C(C#N)=C([O-])N3)CC2)c1 ZINC000020636683 526152126 /nfs/dbraw/zinc/15/21/26/526152126.db2.gz CINZWFKFGXDWTO-COFLGROHSA-N -1 0 395.507 2.392 40 30 GEEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000408802100 527124657 /nfs/dbraw/zinc/12/46/57/527124657.db2.gz CYRVAVUBOQHAEF-GHRIWEEISA-N -1 0 376.368 2.374 40 30 GEEBRM [O-]c1c(I)cc(/C=N/O)cc1I ZINC000017311153 527588845 /nfs/dbraw/zinc/58/88/45/527588845.db2.gz HKHJNPNVZZAURN-XCVCLJGOSA-N -1 0 388.930 2.410 40 30 GEEBRM Cc1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)c(C)c1 ZINC000006281738 570361032 /nfs/dbraw/zinc/36/10/32/570361032.db2.gz CXARCILXNZHVLK-LTGZKZEYSA-N -1 0 396.432 2.470 40 30 GEEBRM Cc1ccccc1NC(=O)C([O-])=C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] ZINC000001629291 206387196 /nfs/dbraw/zinc/38/71/96/206387196.db2.gz OHHXULRZCAOPGO-MRXNPFEDSA-N -1 0 395.331 2.372 40 30 GEEBRM Cc1ccccc1NC(=O)C([O-])=C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] ZINC000017213186 207088582 /nfs/dbraw/zinc/08/85/82/207088582.db2.gz OHHXULRZCAOPGO-INIZCTEOSA-N -1 0 395.331 2.372 40 30 GEEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000408536116 533997318 /nfs/dbraw/zinc/99/73/18/533997318.db2.gz PUCUENICWTWJNE-QGZVFWFLSA-N -1 0 380.404 2.363 40 30 GEEBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(N(C)C)cc2)C1=O ZINC000408535739 534129638 /nfs/dbraw/zinc/12/96/38/534129638.db2.gz OPJSKRFUXDICFM-OAHLLOKOSA-N -1 0 380.404 2.363 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c1 ZINC000408537518 534268873 /nfs/dbraw/zinc/26/88/73/534268873.db2.gz VVWLPSXYSHSCSW-HNNXBMFYSA-N -1 0 379.372 2.383 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000408530983 534291323 /nfs/dbraw/zinc/29/13/23/534291323.db2.gz GCTKIGRYRVXOPD-OAHLLOKOSA-N -1 0 395.371 2.083 40 30 GEEBRM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c(Cl)cc1OCC(=O)[O-] ZINC000000814148 570484687 /nfs/dbraw/zinc/48/46/87/570484687.db2.gz FWKVVTPDWFSELH-INIZCTEOSA-N -1 0 382.800 2.419 40 30 GEEBRM Cc1ccc(C)c(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)c1 ZINC000004719061 570859260 /nfs/dbraw/zinc/85/92/60/570859260.db2.gz TWRMHAHPWAMSJN-LTGZKZEYSA-N -1 0 396.432 2.470 40 30 GEEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1O ZINC000408741543 231110852 /nfs/dbraw/zinc/11/08/52/231110852.db2.gz QMBCSZFYVMVULJ-KBSHCFNASA-N -1 0 384.373 2.067 40 30 GEEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1 ZINC000408742615 231111124 /nfs/dbraw/zinc/11/11/24/231111124.db2.gz WUWSOGKOYSUJQS-YFEUJDIGSA-N -1 0 383.389 2.057 40 30 GEEBRM COc1ccccc1CNC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O ZINC000408534382 533983070 /nfs/dbraw/zinc/98/30/70/533983070.db2.gz LSGMLSIAWMTOFZ-OMBDHMDGSA-N -1 0 381.388 2.174 40 30 GEEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc(OC)ccc3OC)C2=O)cc1 ZINC000408535600 533995658 /nfs/dbraw/zinc/99/56/58/533995658.db2.gz OFYYYNKKGHPICP-HNNXBMFYSA-N -1 0 397.387 2.314 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000408535391 534269101 /nfs/dbraw/zinc/26/91/01/534269101.db2.gz NXDJJXMFMLQSBZ-MRXNPFEDSA-N -1 0 379.372 2.383 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(OC)c2)C1=O ZINC000408534059 534291424 /nfs/dbraw/zinc/29/14/24/534291424.db2.gz KZRKWGGGGKZACF-HNNXBMFYSA-N -1 0 395.371 2.083 40 30 GEEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)OC)c1 ZINC000223799983 518942775 /nfs/dbraw/zinc/94/27/75/518942775.db2.gz HBKMDLZZLOLIBV-UHFFFAOYSA-N -1 0 388.445 2.498 40 30 GEEBRM COc1cc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1[O-] ZINC000036254008 521985358 /nfs/dbraw/zinc/98/53/58/521985358.db2.gz CSHUNNAVMJJTFP-LICLKQGHSA-N -1 0 379.394 2.272 40 30 GEEBRM COc1ccccc1N1CCN(C2=NC3(CCC(C)CC3)C(C#N)=C([O-])N2)CC1 ZINC000020636705 524554111 /nfs/dbraw/zinc/55/41/11/524554111.db2.gz BVUJWWZYRDHSPF-JQHMZKTJSA-N -1 0 395.507 2.392 40 30 GEEBRM C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000409137336 526405562 /nfs/dbraw/zinc/40/55/62/526405562.db2.gz VTLNGQHUEVEVTD-KPKJPENVSA-N -1 0 380.784 2.281 40 30 GEEBRM C/N=C1/S/C(=C/c2cc(Br)ccc2OCC(=O)[O-])C(=O)N1C ZINC000408930550 526416575 /nfs/dbraw/zinc/41/65/75/526416575.db2.gz YMMHIZCJISOSIL-BTSHEXGNSA-N -1 0 385.239 2.444 40 30 GEEBRM C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000409124239 527087253 /nfs/dbraw/zinc/08/72/53/527087253.db2.gz AQRYTXUSESDVST-KPKJPENVSA-N -1 0 381.793 2.482 40 30 GEEBRM COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(Cl)cc1C)=C([O-])C=C(C)C ZINC000102952081 570293542 /nfs/dbraw/zinc/29/35/42/570293542.db2.gz BSRHJCAGNIMNNV-AWEZNQCLSA-N -1 0 379.796 2.050 40 30 GEEBRM CC(=O)Oc1c2c(c(C(C)=O)c(O)c1C)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000104194170 570298725 /nfs/dbraw/zinc/29/87/25/570298725.db2.gz OXKAQVADGMGEIX-HXUWFJFHSA-N -1 0 386.356 2.346 40 30 GEEBRM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1OCC#N ZINC000408992190 570690582 /nfs/dbraw/zinc/69/05/82/570690582.db2.gz SIFKBJJGYUIVLP-RVDMUPIBSA-N -1 0 393.424 2.429 40 30 GEEBRM CO/N=C(\C(=O)[O-])c1csc(NC2=NN(C(C)=O)[C@@H](c3ccco3)C2)c1 ZINC000005457647 206614024 /nfs/dbraw/zinc/61/40/24/206614024.db2.gz ZQCPZRNUFNSYOO-QNPMFDGYSA-N -1 0 376.394 2.495 40 30 GEEBRM CCCCCCCCN(CCOCCOCCO)C(=O)CCCC(=O)[O-] ZINC000100924195 208383717 /nfs/dbraw/zinc/38/37/17/208383717.db2.gz LBEMWGLOQPTUHR-UHFFFAOYSA-N -1 0 375.506 2.456 40 30 GEEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)ccc1OCC#N ZINC000408910132 533472726 /nfs/dbraw/zinc/47/27/26/533472726.db2.gz JFQDCLPMGKIHHP-OQLLNIDSSA-N -1 0 395.346 2.403 40 30 GEEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNCc3ccccc3OC)C2=O)cc1 ZINC000408528014 533995490 /nfs/dbraw/zinc/99/54/90/533995490.db2.gz APEAEHYMFNREFQ-IXGURIBZSA-N -1 0 381.388 2.174 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000408536547 534268741 /nfs/dbraw/zinc/26/87/41/534268741.db2.gz RWVBDXVQMQXHDU-MRXNPFEDSA-N -1 0 395.371 2.083 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(OC)c2)C1=O ZINC000408534060 534291527 /nfs/dbraw/zinc/29/15/27/534291527.db2.gz KZRKWGGGGKZACF-OAHLLOKOSA-N -1 0 395.371 2.083 40 30 GEEBRM CC(=O)Nc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000408739909 526937440 /nfs/dbraw/zinc/93/74/40/526937440.db2.gz GILZUOBFZDECRX-YODDIOPGSA-N -1 0 380.429 2.411 40 30 GEEBRM O=C([O-])[C@@H](CS)n1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O ZINC000040396624 527647136 /nfs/dbraw/zinc/64/71/36/527647136.db2.gz DQPWXVYWXSSJHV-OAHLLOKOSA-N -1 0 384.392 2.406 40 30 GEEBRM COC(=O)[C@@]1([C@@H]2CCCCCCCCCCC2=O)NC(=S)NC([O-])=C1C#N ZINC000006384921 206649183 /nfs/dbraw/zinc/64/91/83/206649183.db2.gz JLIUYDYLHQERKV-LPMFXHHGSA-N -1 0 393.509 2.142 40 30 GEEBRM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1OCC(=O)[O-] ZINC000019973773 207173417 /nfs/dbraw/zinc/17/34/17/207173417.db2.gz DJSXOLSNTFMISQ-OAHLLOKOSA-N -1 0 382.800 2.419 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c1 ZINC000408537519 534268905 /nfs/dbraw/zinc/26/89/05/534268905.db2.gz VVWLPSXYSHSCSW-OAHLLOKOSA-N -1 0 379.372 2.383 40 30 GEEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)OC)ccc1C ZINC000028237789 518944207 /nfs/dbraw/zinc/94/42/07/518944207.db2.gz BLYDMFKVCRUBNT-UHFFFAOYSA-N -1 0 388.445 2.498 40 30 GEEBRM Cc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)[O-])ccc32)c1-c1ccc(F)cc1 ZINC000040391971 526313804 /nfs/dbraw/zinc/31/38/04/526313804.db2.gz DWSADPJNZDUHOJ-CYBMUJFWSA-N -1 0 399.407 2.109 40 30 GEEBRM CC(=O)Nc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000408739866 526936765 /nfs/dbraw/zinc/93/67/65/526936765.db2.gz GILZUOBFZDECRX-MBTVCVBTSA-N -1 0 380.429 2.411 40 30 GEEBRM N#CCN1CCC[C@@H](c2ccnc([N-]c3nc(C(=O)N4CCCO4)cs3)n2)C1 ZINC000585293506 570262550 /nfs/dbraw/zinc/26/25/50/570262550.db2.gz IHJONMUDATYLKR-CYBMUJFWSA-N -1 0 399.480 2.157 40 30 GEEBRM COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409008711 570694257 /nfs/dbraw/zinc/69/42/57/570694257.db2.gz BDIUPUZCOAVIIS-MDBUFAAASA-N -1 0 392.433 2.168 40 30 GEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N(C)C)cc3)C2=O)c1 ZINC000408537248 533574541 /nfs/dbraw/zinc/57/45/41/533574541.db2.gz UTYIHGHQWOLXQB-QGZVFWFLSA-N -1 0 380.404 2.363 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c1 ZINC000408740710 534253049 /nfs/dbraw/zinc/25/30/49/534253049.db2.gz LVLIPSYGCXNRLX-BBJIBYMTSA-N -1 0 381.413 2.240 40 30 GEEBRM COCc1cc(C)nc(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1C#N ZINC000027497213 522916417 /nfs/dbraw/zinc/91/64/17/522916417.db2.gz VPKDURIMTKHWNP-WSVATBPTSA-N -1 0 386.324 2.376 40 30 GEEBRM C=CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000225040241 570449216 /nfs/dbraw/zinc/44/92/16/570449216.db2.gz ISQVTBIMXSTFHT-UHFFFAOYSA-N -1 0 392.389 2.440 40 30 GEEBRM CCC1N=NC(=S)N1N=Cc1ccc(OCC(=O)[O-])c(Br)c1 ZINC000408851426 231121421 /nfs/dbraw/zinc/12/14/21/231121421.db2.gz JYJAOGSQMRKTGA-GIDUJCDVSA-N -1 0 385.243 2.237 40 30 GEEBRM C=C1[C@@H](O)[C@H]2O[C@@]2(C[C@@H]2C(C)=CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)[C@@H](O)[C@H]1O ZINC000198405052 290677536 /nfs/dbraw/zinc/67/75/36/290677536.db2.gz DXQHDILKRYSUPK-VQJBIZTLSA-N -1 0 392.492 2.030 40 30 biogenic,in-vitro GEEBRM COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408535939 532967139 /nfs/dbraw/zinc/96/71/39/532967139.db2.gz PDTFZBUGXVWTMI-ZDUSSCGKSA-N -1 0 397.387 2.314 40 30 GEEBRM COC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000408741208 533963731 /nfs/dbraw/zinc/96/37/31/533963731.db2.gz OKXRWXWPYPUCOR-PZUDMAOCSA-N -1 0 381.413 2.240 40 30 GEEBRM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O ZINC000015008863 518838562 /nfs/dbraw/zinc/83/85/62/518838562.db2.gz YXDNRJLLACJARN-UXBLZVDNSA-N -1 0 395.209 2.114 40 30 GEEBRM Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(CC#N)cc2)cc1[N+](=O)[O-] ZINC000224779782 525508866 /nfs/dbraw/zinc/50/88/66/525508866.db2.gz UNGLWHVNVMLCSE-UHFFFAOYSA-N -1 0 389.389 2.249 40 30 GEEBRM CC(=O)Oc1c2c(c(C(C)=O)c(O)c1C)OC1=CC(=O)C(C(C)=O)=C([O-])[C@]21C ZINC000104194168 570298739 /nfs/dbraw/zinc/29/87/39/570298739.db2.gz OXKAQVADGMGEIX-FQEVSTJZSA-N -1 0 386.356 2.346 40 30 GEEBRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(CC#N)cc2)cc1F ZINC000225108282 570549278 /nfs/dbraw/zinc/54/92/78/570549278.db2.gz HRXFZWOOZLKXLA-UHFFFAOYSA-N -1 0 378.381 2.180 40 30 GEEBRM COc1c(Br)cc(Br)cc1CN=Nc1nnn[n-]1 ZINC000006453515 531525054 /nfs/dbraw/zinc/52/50/54/531525054.db2.gz MPRNMSHCKHKVFA-UUILKARUSA-N -1 0 376.012 2.179 40 30 GEEBRM COc1cccc(N2CCN(C3=NC4(CCC(C)CC4)C(C#N)=C([O-])N3)CC2)c1 ZINC000020636686 526151776 /nfs/dbraw/zinc/15/17/76/526151776.db2.gz CINZWFKFGXDWTO-UEUGHCDMSA-N -1 0 395.507 2.392 40 30 GEEBRM C=C1[C@H](O)[C@H]2O[C@@]2(C[C@@H]2C(C)=CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)[C@@H](O)[C@H]1O ZINC000253388150 560039784 /nfs/dbraw/zinc/03/97/84/560039784.db2.gz DXQHDILKRYSUPK-FSLOEWLOSA-N -1 0 392.492 2.030 40 30 biogenic,in-vitro GEEBRM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Cl)cc1OCC(=O)[O-] ZINC000000814150 570484654 /nfs/dbraw/zinc/48/46/54/570484654.db2.gz FWKVVTPDWFSELH-MRXNPFEDSA-N -1 0 382.800 2.419 40 30 GEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000408532640 533575137 /nfs/dbraw/zinc/57/51/37/533575137.db2.gz ISGDPBTVUQSZDV-OAHLLOKOSA-N -1 0 382.332 2.205 40 30 GEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNCc3ccccc3OC)C2=O)c1 ZINC000408538155 533575230 /nfs/dbraw/zinc/57/52/30/533575230.db2.gz YWRWPVQYOOXPFE-SVZNOHIVSA-N -1 0 381.388 2.174 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000408534128 534291349 /nfs/dbraw/zinc/29/13/49/534291349.db2.gz LKAPVJNTNYVVDU-OAHLLOKOSA-N -1 0 379.372 2.383 40 30 GEEBRM COc1ccc(N2CCN(C3=NC4(CCC(C)CC4)C(C#N)=C([O-])N3)CC2)cc1 ZINC000020636690 524424461 /nfs/dbraw/zinc/42/44/61/524424461.db2.gz MOBCRDUTRNXELW-UEUGHCDMSA-N -1 0 395.507 2.392 40 30 GEEBRM C=CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000224762269 570432174 /nfs/dbraw/zinc/43/21/74/570432174.db2.gz QQCHZAKVUMZRAL-UHFFFAOYSA-N -1 0 392.389 2.440 40 30 GEEBRM C=CCN1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)NC1=S ZINC000002251509 570719384 /nfs/dbraw/zinc/71/93/84/570719384.db2.gz NEBBYAXOOGYDDZ-GXDHUFHOSA-N -1 0 382.397 2.458 40 30 GEEBRM Cc1ccc(N2C(=O)C(=CNc3cc([N+](=O)[O-])ccc3O)C(=O)[N-]C2=S)cc1 ZINC000408752669 231111813 /nfs/dbraw/zinc/11/18/13/231111813.db2.gz JDHJDHAKDDZSEY-JFPGXGMNSA-N -1 0 398.400 2.375 40 30 GEEBRM COc1ccccc1CNC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O ZINC000408534383 533984123 /nfs/dbraw/zinc/98/41/23/533984123.db2.gz LSGMLSIAWMTOFZ-STCDJXRXSA-N -1 0 381.388 2.174 40 30 GEEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc(OC)ccc3OC)C2=O)cc1 ZINC000408535602 533996761 /nfs/dbraw/zinc/99/67/61/533996761.db2.gz OFYYYNKKGHPICP-OAHLLOKOSA-N -1 0 397.387 2.314 40 30 GEEBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc([N+](=O)[O-])c2)C1=O ZINC000408533518 534130783 /nfs/dbraw/zinc/13/07/83/534130783.db2.gz JZMXCBRKDWYERY-CYBMUJFWSA-N -1 0 382.332 2.205 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000408537464 534269018 /nfs/dbraw/zinc/26/90/18/534269018.db2.gz VPVKKENVAXRWEU-INIZCTEOSA-N -1 0 379.372 2.383 40 30 GEEBRM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)C1=O ZINC000113834780 526405813 /nfs/dbraw/zinc/40/58/13/526405813.db2.gz RUXAARGVWYLISJ-PTNGSMBKSA-N -1 0 380.356 2.381 40 30 GEEBRM COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)[O-] ZINC000408925973 533483342 /nfs/dbraw/zinc/48/33/42/533483342.db2.gz VIXTUUJHCAIVMW-CAOOACKPSA-N -1 0 390.308 2.421 40 30 GEEBRM C=C1[C@@H](O)[C@@H](O)[C@@]2(C[C@@H]3C(C)=CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]43C)O[C@H]2[C@H]1O ZINC000035456066 518667279 /nfs/dbraw/zinc/66/72/79/518667279.db2.gz DXQHDILKRYSUPK-ONBDNMOOSA-N -1 0 392.492 2.030 40 30 biogenic,in-vitro GEEBRM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000409078835 528618969 /nfs/dbraw/zinc/61/89/69/528618969.db2.gz DIVWPEDQMCZTNT-WQLSENKSSA-N -1 0 392.389 2.258 40 30 GEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNCc3ccccc3OC)C2=O)c1 ZINC000408538153 533574639 /nfs/dbraw/zinc/57/46/39/533574639.db2.gz YWRWPVQYOOXPFE-IXGURIBZSA-N -1 0 381.388 2.174 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O ZINC000408537567 534291630 /nfs/dbraw/zinc/29/16/30/534291630.db2.gz WHQHFCBJRUQORO-ZDUSSCGKSA-N -1 0 395.371 2.083 40 30 GEEBRM CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)C(=C([O-])c3cccs3)[C@]21C#N ZINC000035323559 519445499 /nfs/dbraw/zinc/44/54/99/519445499.db2.gz WGCCAMKQQJNVJK-USXIJHARSA-N -1 0 398.448 2.430 40 30 GEEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccnc1 ZINC000408535676 534785069 /nfs/dbraw/zinc/78/50/69/534785069.db2.gz OKOCDDPHONLKMZ-CYBMUJFWSA-N -1 0 387.193 2.446 40 30 GEEBRM C#CCOc1c(Cl)cc(C=Nn2c(=O)c(C)n[n-]c2=S)cc1OCC ZINC000408815974 527086959 /nfs/dbraw/zinc/08/69/59/527086959.db2.gz IIAMVPROZHKFRL-GIJQJNRQSA-N -1 0 378.841 2.182 40 30 GEEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408801106 527092482 /nfs/dbraw/zinc/09/24/82/527092482.db2.gz SYDAVURNTAPEHB-QGOAFFKASA-N -1 0 376.368 2.374 40 30 GEEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)cc(OC)c1OC ZINC000409390693 527228899 /nfs/dbraw/zinc/22/88/99/527228899.db2.gz GPZSQQRVSXGVKB-LFIBNONCSA-N -1 0 393.399 2.494 40 30 GEEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC#N)C2=O)cc1 ZINC000006843793 212069605 /nfs/dbraw/zinc/06/96/05/212069605.db2.gz YTCRRQIXKFDPPX-VBKFSLOCSA-N -1 0 377.356 2.264 40 30 GEEBRM CCNC(=S)N/N=C/c1cc(Cl)cc(I)c1[O-] ZINC000409371741 528275605 /nfs/dbraw/zinc/27/56/05/528275605.db2.gz HBURHAXNZHVXCN-LHHJGKSTSA-N -1 0 383.642 2.468 40 30 GEEBRM C[C@@H](Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)C(=O)[O-] ZINC000409342514 533927933 /nfs/dbraw/zinc/92/79/33/533927933.db2.gz GRYOLTPVVZYJBR-SNVBAGLBSA-N -1 0 387.779 2.490 40 30 GEEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNCc3ccccc3OC)C2=O)cc1 ZINC000408528016 533995845 /nfs/dbraw/zinc/99/58/45/533995845.db2.gz APEAEHYMFNREFQ-SVZNOHIVSA-N -1 0 381.388 2.174 40 30 GEEBRM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)C1=O ZINC000015008860 518839429 /nfs/dbraw/zinc/83/94/29/518839429.db2.gz PYELENKDPBPURB-UXBLZVDNSA-N -1 0 395.209 2.201 40 30 GEEBRM C=CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000225014994 519036742 /nfs/dbraw/zinc/03/67/42/519036742.db2.gz POLFJTVLSVDMGN-UHFFFAOYSA-N -1 0 392.389 2.440 40 30 GEEBRM N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000408595478 231073086 /nfs/dbraw/zinc/07/30/86/231073086.db2.gz QLAALEDGSIIBSW-RQZCQDPDSA-N -1 0 377.356 2.115 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000408537465 534267876 /nfs/dbraw/zinc/26/78/76/534267876.db2.gz VPVKKENVAXRWEU-MRXNPFEDSA-N -1 0 379.372 2.383 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408531908 534268836 /nfs/dbraw/zinc/26/88/36/534268836.db2.gz HMEDDSSIKNCTGF-CQSZACIVSA-N -1 0 395.371 2.083 40 30 GEEBRM C=C1[C@@H](O)[C@@H](O)[C@@]2(C[C@@H]3C(C)=CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@@]43C)O[C@H]2[C@H]1O ZINC000035456056 518667629 /nfs/dbraw/zinc/66/76/29/518667629.db2.gz DXQHDILKRYSUPK-WRISORFTSA-N -1 0 392.492 2.030 40 30 biogenic,in-vitro GEEBRM O=C([O-])c1cc(/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)ccc1O ZINC000409243924 534541321 /nfs/dbraw/zinc/54/13/21/534541321.db2.gz ZASHRFBFQMQOIT-MTJSOVHGSA-N -1 0 384.388 2.079 40 30 GEEBRM C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)[O-] ZINC000028383270 570458643 /nfs/dbraw/zinc/45/86/43/570458643.db2.gz PFAGPIFFRLDBRN-AFKBWYBQSA-N -1 0 378.440 2.419 40 30 in-vitro GEEBRM N=c1[n-]n(C(=O)c2ccncc2)c(N)c1N=Nc1ccccc1C(F)(F)F ZINC000006059630 570465192 /nfs/dbraw/zinc/46/51/92/570465192.db2.gz QQARZPCTBXKSOX-KFMVAZDKSA-N -1 0 375.314 2.483 40 30 GEEBRM [O-]c1c(I)cc(Br)cc1C=Nn1cnnc1 ZINC000263627512 532632209 /nfs/dbraw/zinc/63/22/09/532632209.db2.gz IXBSEBLHOXMATO-UHFFFAOYSA-N -1 0 392.982 2.233 40 30 GEEBRM C=CCOc1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000005372109 212081892 /nfs/dbraw/zinc/08/18/92/212081892.db2.gz MKAVTSKGVQOWMI-RAXLEYEMSA-N -1 0 385.488 2.340 40 30 GEEBRM COc1ccccc1CNC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O ZINC000408534379 533984007 /nfs/dbraw/zinc/98/40/07/533984007.db2.gz LSGMLSIAWMTOFZ-HKMXWPIPSA-N -1 0 381.388 2.174 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O ZINC000408537566 534291467 /nfs/dbraw/zinc/29/14/67/534291467.db2.gz WHQHFCBJRUQORO-CYBMUJFWSA-N -1 0 395.371 2.083 40 30 GEEBRM C=C1[C@@H](O)[C@@H](O)[C@@]2(C[C@@H]3C(C)=CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]34C)O[C@H]2[C@H]1O ZINC000035456061 518667609 /nfs/dbraw/zinc/66/76/09/518667609.db2.gz DXQHDILKRYSUPK-ZYOVSCFTSA-N -1 0 392.492 2.030 40 30 biogenic,in-vitro GEEBRM C/N=C1/S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C(=O)N1C ZINC000408929069 526416820 /nfs/dbraw/zinc/41/68/20/526416820.db2.gz GUMKJSTUSCAGSW-BTSHEXGNSA-N -1 0 385.239 2.444 40 30 GEEBRM C=CCOc1ccc(Br)cc1C=Nn1c(=O)c(C)n[n-]c1=S ZINC000408806608 526835475 /nfs/dbraw/zinc/83/54/75/526835475.db2.gz ALKDDDVAZUJJTC-LZYBPNLTSA-N -1 0 381.255 2.445 40 30 GEEBRM N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)CCC(=O)[O-])C2)C3)c1 ZINC000005397262 560201589 /nfs/dbraw/zinc/20/15/89/560201589.db2.gz KWZJWPAWLAHDPJ-DOTOQJQBSA-N -1 0 391.427 2.197 40 30 biogenic,in-vitro GEEBRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)s1 ZINC000223593818 570473538 /nfs/dbraw/zinc/47/35/38/570473538.db2.gz ZMRUAXSJUOOADC-UHFFFAOYSA-N -1 0 379.467 2.390 40 30 GEEBRM CO/N=C(\C(=O)[O-])c1csc(NC2=NN(C(C)=O)[C@H](c3ccco3)C2)c1 ZINC000005457508 220872681 /nfs/dbraw/zinc/87/26/81/220872681.db2.gz ZQCPZRNUFNSYOO-HSHIVQNRSA-N -1 0 376.394 2.495 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000408535775 534269007 /nfs/dbraw/zinc/26/90/07/534269007.db2.gz OSUGIVUYCZMQOP-INIZCTEOSA-N -1 0 395.371 2.083 40 30 GEEBRM COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccccn2)cc1 ZINC000019972749 523550396 /nfs/dbraw/zinc/55/03/96/523550396.db2.gz GBYJMEXEBZOARH-QGZVFWFLSA-N -1 0 382.372 2.143 40 30 GEEBRM COc1ccccc1N1CCN(C2=NC3(CCC(C)CC3)C(C#N)=C([O-])N2)CC1 ZINC000020636703 524553540 /nfs/dbraw/zinc/55/35/40/524553540.db2.gz BVUJWWZYRDHSPF-PSCUFVCCSA-N -1 0 395.507 2.392 40 30 GEEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1cc([N+](=O)[O-])ccc1O ZINC000408741318 231110554 /nfs/dbraw/zinc/11/05/54/231110554.db2.gz PBUNVILRJIYEBU-BEAUZRKQSA-N -1 0 384.373 2.067 40 30 GEEBRM COC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000408741205 533963611 /nfs/dbraw/zinc/96/36/11/533963611.db2.gz OKXRWXWPYPUCOR-BBJIBYMTSA-N -1 0 381.413 2.240 40 30 GEEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)cc(OC)c1O ZINC000409394295 527229407 /nfs/dbraw/zinc/22/94/07/527229407.db2.gz YEYVDQYEUKLOIV-XNTDXEJSSA-N -1 0 379.372 2.191 40 30 GEEBRM O=C([O-])C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N([C@@H]2C=CCC2)C1=O ZINC000005344323 570434691 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2.364 40 30 GEEBRM C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000408917135 526914565 /nfs/dbraw/zinc/91/45/65/526914565.db2.gz NKCBAQHRGVYFHP-KPKJPENVSA-N -1 0 381.793 2.482 40 30 GEEBRM C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000408802328 527091405 /nfs/dbraw/zinc/09/14/05/527091405.db2.gz ZDGKIKYPXPZKBA-SFQUDFHCSA-N -1 0 376.368 2.374 40 30 GEEBRM O=C([O-])C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N([C@H]2C=CCC2)C1=O ZINC000005344322 570434614 /nfs/dbraw/zinc/43/46/14/570434614.db2.gz NVHLGFFLIMZFDT-NLDRDZSTSA-N -1 0 388.405 2.422 40 30 GEEBRM N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)N(CC(=O)[O-])C1=O ZINC000408595938 231073180 /nfs/dbraw/zinc/07/31/80/231073180.db2.gz XXXFWDZWLSHZRP-CXUHLZMHSA-N -1 0 377.356 2.115 40 30 GEEBRM COCc1cc(C)n(CC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)c(=O)c1C#N ZINC000409410909 231201841 /nfs/dbraw/zinc/20/18/41/231201841.db2.gz AGJFJMVBBOCHIS-UHFFFAOYSA-N -1 0 389.795 2.165 40 30 GEEBRM CCc1nnc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)s1 ZINC000015879927 221351323 /nfs/dbraw/zinc/35/13/23/221351323.db2.gz PSMLCHRXUFVENY-UHFFFAOYSA-N -1 0 393.475 2.312 40 30 GEEBRM COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccccn2)cc1 ZINC000019972750 523550667 /nfs/dbraw/zinc/55/06/67/523550667.db2.gz GBYJMEXEBZOARH-KRWDZBQOSA-N -1 0 382.372 2.143 40 30 GEEBRM Cc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)[O-])ccc32)c1-c1ccc(F)cc1 ZINC000040391968 526313635 /nfs/dbraw/zinc/31/36/35/526313635.db2.gz DWSADPJNZDUHOJ-ZDUSSCGKSA-N -1 0 399.407 2.109 40 30 GEEBRM COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(Cl)cc1C)=C([O-])C=C(C)C ZINC000102952080 570293501 /nfs/dbraw/zinc/29/35/01/570293501.db2.gz BSRHJCAGNIMNNV-CQSZACIVSA-N -1 0 379.796 2.050 40 30 GEEBRM O=C([O-])COc1ccc(Br)cc1C=NN1C(=O)CSC1=S ZINC000409345365 231193605 /nfs/dbraw/zinc/19/36/05/231193605.db2.gz LQNUKWRNGUXWEN-CPSFFCFKSA-N -1 0 389.252 2.107 40 30 GEEBRM CCc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)[O-])ccc32)c1-c1ccccc1 ZINC000040388398 522713528 /nfs/dbraw/zinc/71/35/28/522713528.db2.gz QHUVDNKHWXYCRY-CQSZACIVSA-N -1 0 395.444 2.224 40 30 GEEBRM COc1ccc(N2CCN(C3=NC4(CCC(C)CC4)C(C#N)=C([O-])N3)CC2)cc1 ZINC000020636687 524423844 /nfs/dbraw/zinc/42/38/44/524423844.db2.gz MOBCRDUTRNXELW-COFLGROHSA-N -1 0 395.507 2.392 40 30 GEEBRM O=C([O-])[C@H](CS)n1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O ZINC000040396622 526304946 /nfs/dbraw/zinc/30/49/46/526304946.db2.gz DQPWXVYWXSSJHV-HNNXBMFYSA-N -1 0 384.392 2.406 40 30 GEEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000408956455 527092992 /nfs/dbraw/zinc/09/29/92/527092992.db2.gz WWSAGMXPQSEENP-MHWRWJLKSA-N -1 0 390.351 2.094 40 30 GEEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(OC)c1O ZINC000409374563 527227419 /nfs/dbraw/zinc/22/74/19/527227419.db2.gz TWSXXWQRBFSFNA-OQLLNIDSSA-N -1 0 382.372 2.384 40 30 GEEBRM COC(=O)[C@@]1([C@@H]2CCCCCCCCCCC2=O)NC(=S)NC([O-])=C1C#N ZINC000006384954 570478721 /nfs/dbraw/zinc/47/87/21/570478721.db2.gz JLIUYDYLHQERKV-TYILLQQXSA-N -1 0 393.509 2.142 40 30 GEEBRM C[C@H](Oc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000409349647 231194611 /nfs/dbraw/zinc/19/46/11/231194611.db2.gz RARJLBSVOAHADY-JTQLQIEISA-N -1 0 387.779 2.490 40 30 GEEBRM C=CCOc1ccccc1/C=C1\SC(=S)N(CCS(=O)(=O)[O-])C1=O ZINC000005371414 212081902 /nfs/dbraw/zinc/08/19/02/212081902.db2.gz UOWBCMLWGKKTCF-RAXLEYEMSA-N -1 0 385.488 2.340 40 30 GEEBRM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O ZINC000408527843 534291644 /nfs/dbraw/zinc/29/16/44/534291644.db2.gz ADOJSPOZQMNXNV-HNNXBMFYSA-N -1 0 379.372 2.383 40 30 GEEBRM COC(=O)C1=C(C)[C@](C(=O)OC)(/C(C)=N\[O-])NC(C)=C1c1ccc(OC)cc1 ZINC000033690995 522891005 /nfs/dbraw/zinc/89/10/05/522891005.db2.gz DGYCSARTWBIFKR-ZWAQGKOVSA-N -1 0 388.420 2.281 40 30 GEEBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)[O-])c1ccc(CC#N)cc1 ZINC000225083066 570547540 /nfs/dbraw/zinc/54/75/40/570547540.db2.gz QTZKLRRUWOJVFP-UHFFFAOYSA-N -1 0 389.389 2.249 40 30 GEEBRM Cc1nn(-c2nc(C)cc(C)n2)c(NC(=O)c2ccccc2C(=O)[O-])c1C#N ZINC000014608425 221313259 /nfs/dbraw/zinc/31/32/59/221313259.db2.gz CYBIHNCLXDVTOT-UHFFFAOYSA-N -1 0 376.376 2.410 40 30 GEEBRM COc1ccccc1CNC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O ZINC000408534381 533983540 /nfs/dbraw/zinc/98/35/40/533983540.db2.gz LSGMLSIAWMTOFZ-LQFJMUIISA-N -1 0 381.388 2.174 40 30 GEEBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408531906 534269063 /nfs/dbraw/zinc/26/90/63/534269063.db2.gz HMEDDSSIKNCTGF-AWEZNQCLSA-N -1 0 395.371 2.083 40 30 GEEBRM C=C1[C@@H](O)[C@@H](O)[C@@]2(C[C@@H]3C(C)=CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@@]34C)O[C@H]2[C@H]1O ZINC000035456072 518666385 /nfs/dbraw/zinc/66/63/85/518666385.db2.gz DXQHDILKRYSUPK-KTMTZLQISA-N -1 0 392.492 2.030 40 30 biogenic,in-vitro GEEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000020106635 518942815 /nfs/dbraw/zinc/94/28/15/518942815.db2.gz ZSMBYJNEWGDSOO-UHFFFAOYSA-N -1 0 375.406 2.453 40 30 GEEBRM COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC(N)=O ZINC000136128360 570495526 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