smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c(=O)[nH]c2=O)cc1 ZINC000002738840 132256725 /nfs/dbraw/zinc/25/67/25/132256725.db2.gz WRRYSFFNHXZGIJ-GZTJUZNOSA-N -1 0 446.419 1.515 50 10 IDCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC(N)=O)c1 ZINC000014010991 132355859 /nfs/dbraw/zinc/35/58/59/132355859.db2.gz IBEBSDVFSWWVOV-LZYBPNLTSA-N -1 0 429.816 1.879 50 10 IDCARM COCCCN1C(=O)[N-]C(=O)C(=CNCC2(c3ccc(OC)cc3)CCOCC2)C1=O ZINC000020625296 523289379 /nfs/dbraw/zinc/28/93/79/523289379.db2.gz RTWKNTOTIDIWST-NBVRZTHBSA-N -1 0 431.489 1.332 50 10 IDCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3cc([N+](=O)[O-])cc(OC)c3O)C2=O)cc1 ZINC000013897836 556330267 /nfs/dbraw/zinc/33/02/67/556330267.db2.gz GYKUKBKKLPETCS-DHDCSXOGSA-N -1 0 427.369 1.947 50 10 IDCARM Cn1nccc1[C@H](CC(=O)NCCc1ccc(O)c(O)c1)c1c([O-])nc2ccccn2c1=O ZINC000218383338 557196941 /nfs/dbraw/zinc/19/69/41/557196941.db2.gz MXFSRPDSTJTIFN-HNNXBMFYSA-N -1 0 449.467 1.426 50 10 IDCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNCCCn3ccnc3)C2=O)cc1OC ZINC000101085699 557236275 /nfs/dbraw/zinc/23/62/75/557236275.db2.gz XXOFQNZIMBVWQP-DTQAZKPQSA-N -1 0 427.461 1.085 50 10 IDCARM COC[C@@H](C)NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019079602 568639641 /nfs/dbraw/zinc/63/96/41/568639641.db2.gz YSUZZFBJFJABNK-LLVKDONJSA-N -1 0 442.544 1.805 50 10 IDCARM CC(=O)N1c2ccc(NN=Nc3nc4c([O-])n(C)c(=O)n(C)c-4n3)cc2NC(=O)C[C@@H]1C ZINC000008695023 569470195 /nfs/dbraw/zinc/47/01/95/569470195.db2.gz LTZVIDFLPGEJJP-VIFPVBQESA-N -1 0 439.436 1.155 50 10 IDCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNN1CCOCC1 ZINC000009331536 132313814 /nfs/dbraw/zinc/31/38/14/132313814.db2.gz SHXCAEXDAMNZOE-FMIVXFBMSA-N -1 0 442.213 1.435 50 10 IDCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c(NCCO)nc12 ZINC000002992775 555875514 /nfs/dbraw/zinc/87/55/14/555875514.db2.gz SZZGBCKPIGJCOQ-RAXLEYEMSA-N -1 0 448.526 1.473 50 10 IDCARM O=C([O-])CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Br)c2)n1 ZINC000004483876 555996874 /nfs/dbraw/zinc/99/68/74/555996874.db2.gz OFWJRKOYACGVQC-UHFFFAOYSA-N -1 0 449.286 1.702 50 10 IDCARM NS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(Cc3ccccc3Cl)C2=O)cc1 ZINC000006165887 556079228 /nfs/dbraw/zinc/07/92/28/556079228.db2.gz XNCRDCMVBIUCHV-NTEUORMPSA-N -1 0 434.861 1.562 50 10 IDCARM CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)[O-] ZINC000015226342 557460545 /nfs/dbraw/zinc/46/05/45/557460545.db2.gz CEINEIRBFHGXDK-UHFFFAOYSA-N -1 0 429.248 1.226 50 10 IDCARM COC(=O)[C@@H](Cc1ccc(O)cc1)NC=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000020589001 523593572 /nfs/dbraw/zinc/59/35/72/523593572.db2.gz NGUWQSSHKAFLPM-XUDLPTGHSA-N -1 0 439.424 1.241 50 10 IDCARM COc1cc(CNC=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OC ZINC000002596752 555789860 /nfs/dbraw/zinc/78/98/60/555789860.db2.gz SLSOXGWTIVBFAC-FOWTUZBSSA-N -1 0 425.441 1.965 50 10 IDCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)CCO)cc1 ZINC000004456760 556299671 /nfs/dbraw/zinc/29/96/71/556299671.db2.gz NQZHKVRQXKQASD-WJDWOHSUSA-N -1 0 449.872 1.685 50 10 IDCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)/C1=C\NN1CCCCC1 ZINC000004506032 556358491 /nfs/dbraw/zinc/35/84/91/556358491.db2.gz AZBNDDVHEIDLFJ-RAXLEYEMSA-N -1 0 440.241 1.748 50 10 IDCARM COC(=O)c1cc(OC)c(OC)cc1N=Cc1c(C)[n-]n([C@H]2CCS(=O)(=O)C2)c1=O ZINC000101489252 557288248 /nfs/dbraw/zinc/28/82/48/557288248.db2.gz NPNMFKACNFKBGU-IGVUGNCQSA-N -1 0 437.474 1.191 50 10 IDCARM NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc1 ZINC000013425309 562985965 /nfs/dbraw/zinc/98/59/65/562985965.db2.gz SZWWHSBHHLMDJG-PDGQHHTCSA-N -1 0 426.429 1.725 50 10 IDCARM COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000009234520 569513980 /nfs/dbraw/zinc/51/39/80/569513980.db2.gz XRCWEMXKRLFLPD-UHFFFAOYSA-N -1 0 427.207 1.355 50 10 IDCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1 ZINC000008440463 132281924 /nfs/dbraw/zinc/28/19/24/132281924.db2.gz GOIZGOWZMMFEKF-ATVHPVEESA-N -1 0 428.470 1.824 50 10 IDCARM Cc1ccc(N(C[C@H](O)[C@@H](O)[C@H](O)CO)/N=N/c2cccc(S(=O)(=O)[O-])c2)cc1C ZINC000035572490 524900389 /nfs/dbraw/zinc/90/03/89/524900389.db2.gz OOMLWVJCNNEQRU-CMFXCSMKSA-N -1 0 439.490 1.130 50 10 IDCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNN1CCCCC1 ZINC000016946476 556649891 /nfs/dbraw/zinc/64/98/91/556649891.db2.gz AZBNDDVHEIDLFJ-JLHYYAGUSA-N -1 0 440.241 1.953 50 10 IDCARM CNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)[N-]C(=O)N(C)C1=O)OCO2 ZINC000017197963 557039864 /nfs/dbraw/zinc/03/98/64/557039864.db2.gz LRAXUVJPBFSAII-WQLSENKSSA-N -1 0 434.474 1.334 50 10 IDCARM COc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2OC)cc1 ZINC000002783018 568789385 /nfs/dbraw/zinc/78/93/85/568789385.db2.gz SDZZOIWVBRBSBN-UHFFFAOYSA-N -1 0 432.410 1.221 50 10 IDCARM CN(C)S(=O)(=O)N1CCN(Cc2c([O-])c(Cl)cc3c4c(c(=O)oc32)CCC4)CC1 ZINC000079480637 569330833 /nfs/dbraw/zinc/33/08/33/569330833.db2.gz JSXSASKAXGPAJV-UHFFFAOYSA-N -1 0 441.937 1.565 50 10 IDCARM CCCCN1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O ZINC000020410762 569364006 /nfs/dbraw/zinc/36/40/06/569364006.db2.gz DUZRJVRGWPLIEY-LTBFUDJGSA-N -1 0 444.488 1.305 50 10 biogenic IDCARM Cc1c(C)c2cc(Cl)c([O-])c(CN3CCN(S(=O)(=O)N(C)C)CC3)c2oc1=O ZINC000095479734 569373797 /nfs/dbraw/zinc/37/37/97/569373797.db2.gz LMXJXLUOQHGIFC-UHFFFAOYSA-N -1 0 429.926 1.693 50 10 IDCARM COc1ccc(N2CCN(C(=O)c3snc4c3nc([O-])n(C3CC3)c4=O)CC2)cc1 ZINC000096396707 569399070 /nfs/dbraw/zinc/39/90/70/569399070.db2.gz DZFNRJMCAALGSH-UHFFFAOYSA-N -1 0 427.486 1.865 50 10 IDCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000002807052 569422811 /nfs/dbraw/zinc/42/28/11/569422811.db2.gz UYHCXTBVVIBPAJ-UHFFFAOYSA-N -1 0 436.829 1.866 50 10 IDCARM Cc1ccc(N(C[C@H](O)[C@@H](O)[C@@H](O)CO)/N=N/c2cccc(S(=O)(=O)[O-])c2)cc1C ZINC000031934173 569458429 /nfs/dbraw/zinc/45/84/29/569458429.db2.gz OOMLWVJCNNEQRU-GVPMLXQZSA-N -1 0 439.490 1.130 50 10 IDCARM NC(=O)c1ccc([N-]S(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1C(N)=O ZINC000009540521 569545812 /nfs/dbraw/zinc/54/58/12/569545812.db2.gz WGTLOLCYNNTQQA-UHFFFAOYSA-N -1 0 449.444 1.461 50 10 IDCARM Cc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009264505 556270405 /nfs/dbraw/zinc/27/04/05/556270405.db2.gz JQLYNXRVWIDRAZ-OVCLIPMQSA-N -1 0 435.483 1.862 50 10 IDCARM O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCN1CCOCC1 ZINC000019359379 556745741 /nfs/dbraw/zinc/74/57/41/556745741.db2.gz KCNIULMRRSOWJV-SDNWHVSQSA-N -1 0 428.436 1.259 50 10 IDCARM COC(=O)c1cc(OC)c(OC)cc1N=Cc1c(C)[n-]n([C@@H]2CCS(=O)(=O)C2)c1=O ZINC000101489248 557288258 /nfs/dbraw/zinc/28/82/58/557288258.db2.gz NPNMFKACNFKBGU-ZMTLZGASSA-N -1 0 437.474 1.191 50 10 IDCARM COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)NC3=O)c2C)c1 ZINC000003188246 569441425 /nfs/dbraw/zinc/44/14/25/569441425.db2.gz XLJORGUKDWROQS-UHFFFAOYSA-N -1 0 425.397 1.417 50 10 IDCARM CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000002784850 555820679 /nfs/dbraw/zinc/82/06/79/555820679.db2.gz RKVVLJFIEWUYMZ-UHFFFAOYSA-N -1 0 429.410 1.162 50 10 IDCARM O=C([O-])CCN1C(=O)/C(=C\c2ccccc2OCC(=O)N2CCOCC2)SC1=S ZINC000013880122 556325336 /nfs/dbraw/zinc/32/53/36/556325336.db2.gz SOPOVZVSMBHHOH-RVDMUPIBSA-N -1 0 436.511 1.600 50 10 IDCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(N)=O ZINC000015945140 556566625 /nfs/dbraw/zinc/56/66/25/556566625.db2.gz MOCUEUGPGJDDEE-ZSOIEALJSA-N -1 0 429.816 1.879 50 10 IDCARM CCOC(=O)C1CCN(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OCC)cc3)C2=O)CC1 ZINC000016212447 556590984 /nfs/dbraw/zinc/59/09/84/556590984.db2.gz FIQSRIVGVPCQGO-LGMDPLHJSA-N -1 0 431.514 1.992 50 10 IDCARM Cn1nccc1[C@@H](CC(=O)NCCc1ccc(O)c(O)c1)c1c([O-])nc2ccccn2c1=O ZINC000218383263 557196843 /nfs/dbraw/zinc/19/68/43/557196843.db2.gz MXFSRPDSTJTIFN-OAHLLOKOSA-N -1 0 449.467 1.426 50 10 IDCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)CCO)cc1 ZINC000101350034 557279792 /nfs/dbraw/zinc/27/97/92/557279792.db2.gz UGYRODYHKRJHIY-LFIBNONCSA-N -1 0 449.872 1.685 50 10 IDCARM O=C(c1ccco1)N1CCN(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)CC1 ZINC000085421482 568819654 /nfs/dbraw/zinc/81/96/54/568819654.db2.gz JFYFHGIYFHXKJC-OUKQBFOZSA-N -1 0 428.445 1.508 50 10 IDCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(NCCO)nc12 ZINC000013427244 569316095 /nfs/dbraw/zinc/31/60/95/569316095.db2.gz FEWHBQVADVMZJK-XFXZXTDPSA-N -1 0 434.499 1.083 50 10 IDCARM CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=N)N21 ZINC000020207350 569355870 /nfs/dbraw/zinc/35/58/70/569355870.db2.gz XFMZZXQNLUIHNM-UZIRPGAUSA-N -1 0 436.471 1.550 50 10 IDCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OS(=O)(=O)c1ccc(OC)cc1 ZINC000002736132 569419654 /nfs/dbraw/zinc/41/96/54/569419654.db2.gz NFUSSGYHMPNHEG-UHFFFAOYSA-N -1 0 446.437 1.611 50 10 IDCARM COc1ccc(N(CC(=O)[O-])CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000034926549 524365205 /nfs/dbraw/zinc/36/52/05/524365205.db2.gz YAPADTZCKBMPDL-UHFFFAOYSA-N -1 0 428.445 1.843 50 10 IDCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1F ZINC000009972618 569298864 /nfs/dbraw/zinc/29/88/64/569298864.db2.gz QBTRGXHSPAUNOB-UHFFFAOYSA-N -1 0 427.388 1.991 50 10 IDCARM CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(C=C3C(=O)[N-]C(=O)NC3=O)c2)cc1 ZINC000002777339 569420886 /nfs/dbraw/zinc/42/08/86/569420886.db2.gz OPIIGKDEQQQQRZ-UHFFFAOYSA-N -1 0 429.410 1.162 50 10 IDCARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNCc3ccc4c(c3)OCO4)C2=O)c1 ZINC000002393464 132253549 /nfs/dbraw/zinc/25/35/49/132253549.db2.gz JBIDNQWJUCBULC-UVTDQMKNSA-N -1 0 425.397 1.689 50 10 IDCARM CC(=O)N1CCN(c2ccc(NC=C3C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)cc2)CC1 ZINC000009357386 132314380 /nfs/dbraw/zinc/31/43/80/132314380.db2.gz CBCAAAVCMRCKML-RCCKNPSSSA-N -1 0 447.495 1.930 50 10 IDCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)c1 ZINC000013590374 132351316 /nfs/dbraw/zinc/35/13/16/132351316.db2.gz XNSIIYSJSIPWAS-ATVHPVEESA-N -1 0 428.470 1.824 50 10 IDCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OCC(N)=O)c3)C2=O)cc1 ZINC000013914085 132355432 /nfs/dbraw/zinc/35/54/32/132355432.db2.gz WXYPQRRPYOAXLH-DHDCSXOGSA-N -1 0 425.397 1.234 50 10 IDCARM CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc1OC ZINC000001200963 555678441 /nfs/dbraw/zinc/67/84/41/555678441.db2.gz QYZZCGKJQWIEOQ-WEVVVXLNSA-N -1 0 430.198 1.790 50 10 IDCARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)n1 ZINC000006793405 556104535 /nfs/dbraw/zinc/10/45/35/556104535.db2.gz CYKBYCGHMQIMRG-UHFFFAOYSA-N -1 0 444.473 1.240 50 10 IDCARM CCOC(=O)C1CCN(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000027832175 556433911 /nfs/dbraw/zinc/43/39/11/556433911.db2.gz IEMHVAVYGSUDRD-RVDMUPIBSA-N -1 0 429.429 1.153 50 10 IDCARM Cc1ccc(-n2c(O)c(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c(=O)[nH]c2=O)cc1 ZINC000015930195 556565121 /nfs/dbraw/zinc/56/51/21/556565121.db2.gz WRRYSFFNHXZGIJ-BOPFTXTBSA-N -1 0 446.419 1.515 50 10 IDCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)c1 ZINC000101350148 557279861 /nfs/dbraw/zinc/27/98/61/557279861.db2.gz XNSIIYSJSIPWAS-SFQUDFHCSA-N -1 0 428.470 1.824 50 10 IDCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000008843084 562965166 /nfs/dbraw/zinc/96/51/66/562965166.db2.gz JUGNLDZUHDZMFL-UHFFFAOYSA-N -1 0 447.381 1.961 50 10 IDCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(CCCCCCNC(N)=O)C2=O)cc(OC)c1OC ZINC000008917724 569486112 /nfs/dbraw/zinc/48/61/12/569486112.db2.gz COMDRIRIPOCXNX-UVTDQMKNSA-N -1 0 448.476 1.403 50 10 biogenic IDCARM O=C(CSc1n[nH]c(=O)[n-]c1=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000009580377 569548775 /nfs/dbraw/zinc/54/87/75/569548775.db2.gz RAECKKPXEWRGTG-UHFFFAOYSA-N -1 0 442.840 1.618 50 10 IDCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)c(Cl)c3)C2=O)cc1 ZINC000009851525 132330236 /nfs/dbraw/zinc/33/02/36/132330236.db2.gz IFZLVRVXLFEEAB-RIYZIHGNSA-N -1 0 429.816 1.879 50 10 IDCARM CNS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000105697857 557510205 /nfs/dbraw/zinc/51/02/05/557510205.db2.gz OIUFCWCYAGLORX-XNTDXEJSSA-N -1 0 434.861 1.827 50 10 IDCARM COC[C@H](C)NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019079605 568639721 /nfs/dbraw/zinc/63/97/21/568639721.db2.gz YSUZZFBJFJABNK-NSHDSACASA-N -1 0 442.544 1.805 50 10 IDCARM CC(=O)N1CCN(CCNC=C2C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)CC1 ZINC000001850791 568741797 /nfs/dbraw/zinc/74/17/97/568741797.db2.gz QKYPGESYNOWWEL-XDJHFCHBSA-N -1 0 435.484 1.060 50 10 IDCARM COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]23)c1O ZINC000169700798 569076612 /nfs/dbraw/zinc/07/66/12/569076612.db2.gz MQAPAQVQATVFKC-WCVJEAGWSA-N -1 0 426.381 1.002 50 10 IDCARM O=C(c1ccco1)N1CCN(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)CC1 ZINC000208732837 569190032 /nfs/dbraw/zinc/19/00/32/569190032.db2.gz JFYFHGIYFHXKJC-SEYXRHQNSA-N -1 0 428.445 1.508 50 10 IDCARM CC(=O)N1c2ccc(NN=Nc3nc4c([O-])n(C)c(=O)n(C)c-4n3)cc2NC(=O)C[C@H]1C ZINC000008695022 569470184 /nfs/dbraw/zinc/47/01/84/569470184.db2.gz LTZVIDFLPGEJJP-SECBINFHSA-N -1 0 439.436 1.155 50 10 IDCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(CCCCCCNC(N)=O)C2=O)cc(OC)c1OC ZINC000009164662 569508769 /nfs/dbraw/zinc/50/87/69/569508769.db2.gz COMDRIRIPOCXNX-GXDHUFHOSA-N -1 0 448.476 1.403 50 10 IDCARM O=C(c1ccccc1)N1CCN(c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2[N+](=O)[O-])CC1 ZINC000013153847 132346007 /nfs/dbraw/zinc/34/60/07/132346007.db2.gz UTGBBDTZQIWCRL-UHFFFAOYSA-N -1 0 449.423 1.307 50 10 IDCARM COc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000035338661 521950012 /nfs/dbraw/zinc/95/00/12/521950012.db2.gz MXFXQFORNRTZEJ-AUWJEWJLSA-N -1 0 432.414 1.763 50 10 IDCARM COC(=O)[C@H](Cc1ccc(O)cc1)NC=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000020589004 523908767 /nfs/dbraw/zinc/90/87/67/523908767.db2.gz NGUWQSSHKAFLPM-FSEPTYSPSA-N -1 0 439.424 1.241 50 10 IDCARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNCc3cc(OC)cc(OC)c3)C2=O)c1 ZINC000019608187 556831271 /nfs/dbraw/zinc/83/12/71/556831271.db2.gz MPUDGJCOCLYSQK-ATVHPVEESA-N -1 0 441.440 1.978 50 10 IDCARM COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]23)c1O ZINC000020131165 556987733 /nfs/dbraw/zinc/98/77/33/556987733.db2.gz MQAPAQVQATVFKC-VGWMRTNUSA-N -1 0 426.381 1.002 50 10 IDCARM O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc2nsnc21 ZINC000014225182 557320894 /nfs/dbraw/zinc/32/08/94/557320894.db2.gz YSPGRUSLDZENRZ-UHFFFAOYSA-N -1 0 440.528 1.513 50 10 IDCARM O=C([O-])C1CCN(C(=O)CN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000033585165 557415072 /nfs/dbraw/zinc/41/50/72/557415072.db2.gz NTDCPUCLBMEKPQ-NVNXTCNLSA-N -1 0 434.495 1.940 50 10 IDCARM CCc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCN(S(=O)(=O)N(C)C)CC1 ZINC000079464396 569330458 /nfs/dbraw/zinc/33/04/58/569330458.db2.gz DTVXYBLQZMCNOE-UHFFFAOYSA-N -1 0 429.926 1.638 50 10 IDCARM NC(=O)c1cc([N-]S(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc(C(N)=O)c1 ZINC000008859959 569479900 /nfs/dbraw/zinc/47/99/00/569479900.db2.gz LJFMTSCZAZYLHA-UHFFFAOYSA-N -1 0 449.444 1.461 50 10 IDCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002949211 555865762 /nfs/dbraw/zinc/86/57/62/555865762.db2.gz JAFUUQFWZHJNNW-UHFFFAOYSA-N -1 0 447.381 1.961 50 10 IDCARM COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)C(=O)[N-]C2=S)c(OC)c1 ZINC000009310766 556279246 /nfs/dbraw/zinc/27/92/46/556279246.db2.gz YOHLZTAKDYPKKQ-RVDMUPIBSA-N -1 0 443.481 1.965 50 10 IDCARM COc1cc(N2C(=O)C(=CNCCCn3ccnc3)C(=O)[N-]C2=S)cc(OC)c1OC ZINC000019994990 556957118 /nfs/dbraw/zinc/95/71/18/556957118.db2.gz DULOIHUTAJUBFQ-SDNWHVSQSA-N -1 0 445.501 1.220 50 10 IDCARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNCc3ccc4c(c3)OCO4)C2=O)c1 ZINC000101085220 557235621 /nfs/dbraw/zinc/23/56/21/557235621.db2.gz JBIDNQWJUCBULC-GXDHUFHOSA-N -1 0 425.397 1.689 50 10 IDCARM Cc1cc(N2CCN(CC(=O)NCc3cc([N+](=O)[O-])ccc3[O-])CC2)nc(C(C)C)n1 ZINC000027545363 557264847 /nfs/dbraw/zinc/26/48/47/557264847.db2.gz FEUSXVJWDWBPTD-UHFFFAOYSA-N -1 0 428.493 1.961 50 10 IDCARM CCC(=O)N1N=C(c2c([O-])n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc(N(CC)CC)cc1 ZINC000101764590 557297779 /nfs/dbraw/zinc/29/77/79/557297779.db2.gz BDKOJZOTXGDDGL-KRWDZBQOSA-N -1 0 427.505 1.724 50 10 IDCARM CCCCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O ZINC000020410764 569364020 /nfs/dbraw/zinc/36/40/20/569364020.db2.gz DUZRJVRGWPLIEY-BAAYTWLHSA-N -1 0 444.488 1.305 50 10 biogenic IDCARM COCCS(=O)(=O)Cc1cccc(S(=O)(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000096011293 569379781 /nfs/dbraw/zinc/37/97/81/569379781.db2.gz UFARYVFXUVONBB-UHFFFAOYSA-N -1 0 430.460 1.662 50 10 IDCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000008443623 132282089 /nfs/dbraw/zinc/28/20/89/132282089.db2.gz PYKUJWKOTDMNRI-DHDCSXOGSA-N -1 0 425.397 1.234 50 10 IDCARM Cc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)CO)/N=N/c2cccc(S(=O)(=O)[O-])c2)cc1C ZINC000035572486 524898981 /nfs/dbraw/zinc/89/89/81/524898981.db2.gz OOMLWVJCNNEQRU-NAKOGKCBSA-N -1 0 439.490 1.130 50 10 IDCARM CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\c1ccc2c(c1)n(C)c(=O)n2C ZINC000016266734 556595641 /nfs/dbraw/zinc/59/56/41/556595641.db2.gz LPWFYJWMGXIYSZ-YBEGLDIGSA-N -1 0 426.454 1.930 50 10 IDCARM O=C([O-])CN1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=S ZINC000013524290 556677680 /nfs/dbraw/zinc/67/76/80/556677680.db2.gz XOTUVMSXEHDCLH-CXUHLZMHSA-N -1 0 445.522 1.786 50 10 IDCARM O=C(CN1CCOCC1)Nc1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019079270 568639192 /nfs/dbraw/zinc/63/91/92/568639192.db2.gz XTLICZXIMMKLSI-UHFFFAOYSA-N -1 0 433.515 1.763 50 10 IDCARM O=C(COc1ccccc1/C=C1/C(=O)[N-]N(c2ccc(F)cc2)C1=O)N1CCOCC1 ZINC000032099370 568780656 /nfs/dbraw/zinc/78/06/56/568780656.db2.gz NOQQWAQVLVTNEE-AQTBWJFISA-N -1 0 425.416 1.525 50 10 IDCARM CN1C(=O)C(=Cc2[nH]c3ccccc3c2CCNC(=O)CCC(=O)[O-])C(=O)N(C)C1=O ZINC000002407492 569300334 /nfs/dbraw/zinc/30/03/34/569300334.db2.gz NUEJPLGIURURGT-UHFFFAOYSA-N -1 0 426.429 1.125 50 10 IDCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)CCO)cc1 ZINC000013590378 132351269 /nfs/dbraw/zinc/35/12/69/132351269.db2.gz UGYRODYHKRJHIY-WJDWOHSUSA-N -1 0 449.872 1.685 50 10 IDCARM O=C(NCCC(=O)N1CCN(c2ccccc2)CC1)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000058174726 556769153 /nfs/dbraw/zinc/76/91/53/556769153.db2.gz WVGMWACJRNEGIL-UHFFFAOYSA-N -1 0 427.461 1.839 50 10 IDCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000002949354 557135449 /nfs/dbraw/zinc/13/54/49/557135449.db2.gz SIHSDFVHCHRXLK-UHFFFAOYSA-N -1 0 430.438 1.911 50 10 IDCARM CCC(=O)N1N=C(c2c([O-])n(C)c(=O)n(C)c2=O)C[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000101764593 557297891 /nfs/dbraw/zinc/29/78/91/557297891.db2.gz BDKOJZOTXGDDGL-QGZVFWFLSA-N -1 0 427.505 1.724 50 10 IDCARM Cc1c2c(cc(=O)n1CCCN1CCOCC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000669458776 568780057 /nfs/dbraw/zinc/78/00/57/568780057.db2.gz QMJQNCDSPCPHQO-UHFFFAOYSA-O -1 0 426.522 1.186 50 10 IDCARM CS(=O)(=O)N1CCN(Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000028787407 556460993 /nfs/dbraw/zinc/46/09/93/556460993.db2.gz HPKXISFOGCREMY-UHFFFAOYSA-N -1 0 433.530 1.095 50 10 IDCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OCC ZINC000015018651 556487240 /nfs/dbraw/zinc/48/72/40/556487240.db2.gz GOSOBUHZQUBBPK-UHFFFAOYSA-N -1 0 430.198 1.838 50 10 IDCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1 ZINC000016196148 556590415 /nfs/dbraw/zinc/59/04/15/556590415.db2.gz OFZBZNJPLJOSDN-QGOAFFKASA-N -1 0 437.452 1.394 50 10 IDCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNCCCn3ccnc3)C2=O)cc1OC ZINC000020331121 557008525 /nfs/dbraw/zinc/00/85/25/557008525.db2.gz XXOFQNZIMBVWQP-SSZFMOIBSA-N -1 0 427.461 1.085 50 10 IDCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1 ZINC000101350780 557280228 /nfs/dbraw/zinc/28/02/28/557280228.db2.gz GOIZGOWZMMFEKF-SFQUDFHCSA-N -1 0 428.470 1.824 50 10 IDCARM Cc1ccc(N(C[C@H](O)[C@H](O)[C@@H](O)CO)/N=N/c2cccc(S(=O)(=O)[O-])c2)cc1C ZINC000031934177 569458481 /nfs/dbraw/zinc/45/84/81/569458481.db2.gz OOMLWVJCNNEQRU-UUQSSMSHSA-N -1 0 439.490 1.130 50 10 IDCARM CNS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000013615013 132351917 /nfs/dbraw/zinc/35/19/17/132351917.db2.gz OIUFCWCYAGLORX-GDNBJRDFSA-N -1 0 434.861 1.827 50 10 IDCARM O=C(c1ccco1)N1CCN(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)CC1 ZINC000096234375 569387902 /nfs/dbraw/zinc/38/79/02/569387902.db2.gz JRFMHVXAOFPHQM-NTCAYCPXSA-N -1 0 428.445 1.508 50 10 IDCARM