smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]C1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccccc1F ZINC000028353046 202170562 /nfs/dbraw/zinc/17/05/62/202170562.db2.gz RQGIGJUEVCRXJW-MCPYQZEQSA-N -1 3 345.439 3.298 1 0 EGAFHM COc1ccc(-c2noc([N-]c3ccc4c(c3)OCO4)n2)cc1OC ZINC000071928101 203152771 /nfs/dbraw/zinc/15/27/71/203152771.db2.gz VXRWVYRFAONASE-UHFFFAOYSA-N -1 3 341.323 3.226 1 0 EGAFHM CO[N-]C(=O)Cc1cccc(OCc2nc3ccccc3s2)c1 ZINC000026498618 202144420 /nfs/dbraw/zinc/14/44/20/202144420.db2.gz AHZRNGCKMRAFAC-UHFFFAOYSA-N -1 3 328.393 3.095 1 0 EGAFHM O=S(=O)([N-][C@H]1[C@@H]2CC[C@@]1(CO)CCCC2)c1ccc(Cl)s1 ZINC000029128495 202181518 /nfs/dbraw/zinc/18/15/18/202181518.db2.gz IAMMCOFZLZQCHY-LEWSCRJBSA-N -1 3 349.905 3.011 1 0 EGAFHM CC1CCN(C(=O)c2nc[n-]c2C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036387757 202324116 /nfs/dbraw/zinc/32/41/16/202324116.db2.gz NJVFYCJCWBZQEM-UHFFFAOYSA-N -1 3 346.818 3.188 3 0 EGAFHM CC1CCN(C(=O)c2[n-]cnc2C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036387757 202324120 /nfs/dbraw/zinc/32/41/20/202324120.db2.gz NJVFYCJCWBZQEM-UHFFFAOYSA-N -1 3 346.818 3.188 3 0 EGAFHM CS(=O)(=O)[N-]c1ccncc1Oc1ccc(Br)cc1 ZINC000013586673 201365970 /nfs/dbraw/zinc/36/59/70/201365970.db2.gz POERZTJYPCMFQW-UHFFFAOYSA-N -1 3 343.202 3.008 1 0 EGAFHM COc1ccc2oc(-c3c(OC)cccc3OC)cc([O-])c-2c1=O ZINC000014756839 571722524 /nfs/dbraw/zinc/72/25/24/571722524.db2.gz BFXYIQRRGIMMSR-UHFFFAOYSA-N -1 3 328.320 3.191 1 0 endogenous,in-man EGAFHM CC(C)(C)OC(=O)Nc1scnc1C(=O)[N-]c1nccs1 ZINC000028114610 202165975 /nfs/dbraw/zinc/16/59/75/202165975.db2.gz WMMBZXCCUPOIDM-UHFFFAOYSA-N -1 3 326.403 3.199 1 0 EGAFHM COc1ccc(-c2nonc2-c2cc(OC)c([O-])c(OC)c2)cc1 ZINC000028520784 202171728 /nfs/dbraw/zinc/17/17/28/202171728.db2.gz UZULCKWVKOFBER-UHFFFAOYSA-N -1 3 328.324 3.135 1 0 EGAFHM C[C@H](NC(=O)c1nc[n-]c1C(=O)Nc1ccccc1)c1ccccc1 ZINC000036387735 202324017 /nfs/dbraw/zinc/32/40/17/202324017.db2.gz AZOVTFOXZCIKEY-ZDUSSCGKSA-N -1 3 334.379 3.153 3 0 EGAFHM C[C@H](NC(=O)c1[n-]cnc1C(=O)Nc1ccccc1)c1ccccc1 ZINC000036387735 202324020 /nfs/dbraw/zinc/32/40/20/202324020.db2.gz AZOVTFOXZCIKEY-ZDUSSCGKSA-N -1 3 334.379 3.153 3 0 EGAFHM CCCCCCc1cn(-c2ccc(C(=O)NCCC)c([O-])c2)nn1 ZINC000071330016 203092225 /nfs/dbraw/zinc/09/22/25/203092225.db2.gz MKUGAMXSOQMTTJ-UHFFFAOYSA-N -1 3 330.432 3.236 1 0 EGAFHM Cc1c(=O)[n-]c(N2CCC[C@H](C)C2)nc1Cc1c(F)cccc1F ZINC000028866333 135741887 /nfs/dbraw/zinc/74/18/87/135741887.db2.gz SGCFINAKJWICAK-NSHDSACASA-N -1 3 333.382 3.184 1 0 EGAFHM O=C(c1ccc(-n2cc(-c3ccccc3)nn2)cc1[O-])N1CCCCC1 ZINC000071330635 203092950 /nfs/dbraw/zinc/09/29/50/203092950.db2.gz CFNCCLDCKNDDAQ-UHFFFAOYSA-N -1 3 348.406 3.266 1 0 EGAFHM C=C1C(=Nc2ccc(C)cn2)[N-]S(=O)(=O)C1c1ccc(F)cc1 ZINC000009228970 281666342 /nfs/dbraw/zinc/66/63/42/281666342.db2.gz KJJYMPOBXXBNOB-UHFFFAOYSA-N -1 3 331.372 3.114 1 0 EGAFHM Cc1sc2nc3[n-]c(Nc4ccc(C)cc4)nn3c(=O)c2c1C ZINC000103089923 204062282 /nfs/dbraw/zinc/06/22/82/204062282.db2.gz AXVLUZDENUCZQF-UHFFFAOYSA-N -1 3 325.397 3.301 1 0 EGAFHM CC(C)=CCOc1cc(O)c2c([O-])c3c(cc2c1)C[C@@](C)(O)CC3=O ZINC000013480350 560217242 /nfs/dbraw/zinc/21/72/42/560217242.db2.gz PAHWTMPJUWLVGJ-HXUWFJFHSA-N -1 3 342.391 3.476 1 0 biogenic,in-vitro EGAFHM CC(C)=CCOc1cc([O-])c2c(c1)cc1c(c2O)C(=O)C[C@](C)(O)C1 ZINC000013480350 560217244 /nfs/dbraw/zinc/21/72/44/560217244.db2.gz PAHWTMPJUWLVGJ-HXUWFJFHSA-N -1 3 342.391 3.476 1 0 biogenic,in-vitro EGAFHM COc1cc(-c2nnc(-c3ccc(O)cc3[O-])s2)cc(OC)c1O ZINC000028712181 202175889 /nfs/dbraw/zinc/17/58/89/202175889.db2.gz DVYBGFZWQXKKKQ-UHFFFAOYSA-N -1 3 346.364 3.006 1 0 EGAFHM O=C(c1nc2c(cccc2[O-])[nH]1)N1CCC(Cc2ccccc2)CC1 ZINC000036294445 202320311 /nfs/dbraw/zinc/32/03/11/202320311.db2.gz RGOPGHKMGXCTDF-UHFFFAOYSA-N -1 3 335.407 3.363 1 0 EGAFHM CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)[N-]c1ccccc1Cl ZINC000028638643 212629164 /nfs/dbraw/zinc/62/91/64/212629164.db2.gz KYZXKMWMEMJIFR-CQSZACIVSA-N -1 3 343.832 3.124 1 0 EGAFHM COc1cc2ccnc3c2c(c1OC)-c1c(ccc([O-])c1OC)C3=O ZINC000003588330 290992772 /nfs/dbraw/zinc/99/27/72/290992772.db2.gz LCDNFJJWLKOWBV-UHFFFAOYSA-N -1 3 337.331 3.178 1 0 biogenic,in-vitro EGAFHM Cc1csc(N=C2[N-]S(=O)(=O)C(c3ccc(F)cc3)=C2C)n1 ZINC000009268399 211060180 /nfs/dbraw/zinc/06/01/80/211060180.db2.gz RXXYNJOMFFEPAD-UHFFFAOYSA-N -1 3 337.401 3.176 1 0 EGAFHM Cc1ccc(-n2c(COc3ccc(Cl)c(C)c3)n[n-]c2=O)cc1 ZINC000000004641 208548915 /nfs/dbraw/zinc/54/89/15/208548915.db2.gz ZZPGMDVXTWUXHR-UHFFFAOYSA-N -1 3 329.787 3.410 1 0 EGAFHM COc1cc([O-])c2c(c1)O[C@@H](c1cccc(OC)c1OC)CC2=O ZINC000014728037 560225276 /nfs/dbraw/zinc/22/52/76/560225276.db2.gz PWHHFNGLEOMEAA-OAHLLOKOSA-N -1 3 330.336 3.125 1 0 biogenic,in-vitro EGAFHM COC(=O)c1cccc(Oc2nc[n-]c(=O)c2-c2cccc(C)c2)c1 ZINC000072175721 216065219 /nfs/dbraw/zinc/06/52/19/216065219.db2.gz OJLAVGPKIOUCKP-UHFFFAOYSA-N -1 3 336.347 3.324 1 0 EGAFHM CC(C)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1C(=O)[O-] ZINC000091819059 218070560 /nfs/dbraw/zinc/07/05/60/218070560.db2.gz GRRJTAFYWNXANP-DLBZAZTESA-N -1 3 331.460 3.313 1 0 EGAFHM CCOC(=O)c1c(C)csc1NC(=S)c1ccc(O)cc1[O-] ZINC000103194623 219268548 /nfs/dbraw/zinc/26/85/48/219268548.db2.gz ICQYZJAVWMMZLQ-UHFFFAOYSA-N -1 3 337.422 3.432 1 0 EGAFHM C[C@@H](NC(=O)c1nc[n-]c1C(=O)Nc1ccccc1)c1ccccc1 ZINC000036387730 213093834 /nfs/dbraw/zinc/09/38/34/213093834.db2.gz AZOVTFOXZCIKEY-CYBMUJFWSA-N -1 3 334.379 3.153 3 0 EGAFHM C[C@@H](NC(=O)c1[n-]cnc1C(=O)Nc1ccccc1)c1ccccc1 ZINC000036387730 213093837 /nfs/dbraw/zinc/09/38/37/213093837.db2.gz AZOVTFOXZCIKEY-CYBMUJFWSA-N -1 3 334.379 3.153 3 0 EGAFHM COc1ccc2c(c1)C(=O)c1nccc3c([O-])c(OC)c(OC)c-2c31 ZINC000049583183 214019736 /nfs/dbraw/zinc/01/97/36/214019736.db2.gz BPGFXFZVEKUBLI-UHFFFAOYSA-N -1 3 337.331 3.178 1 0 EGAFHM O=S(=O)([N-][C@@H]1[C@@H]2CC[C@@]1(CO)CCCC2)c1ccc(Cl)s1 ZINC000040614202 213357947 /nfs/dbraw/zinc/35/79/47/213357947.db2.gz IAMMCOFZLZQCHY-ZLKJLUDKSA-N -1 3 349.905 3.011 1 0 EGAFHM Cc1nc2ccccc2c(=O)n1[N-]C(=O)C(Cl)=Cc1ccccc1 ZINC000098084834 219081343 /nfs/dbraw/zinc/08/13/43/219081343.db2.gz CSARMSQKTOFKTR-PTNGSMBKSA-N -1 3 339.782 3.055 1 0 EGAFHM COC(=O)c1ccc(C([O-])=C2c3ccccc3N(C)C2=S)cc1 ZINC000100957568 219112587 /nfs/dbraw/zinc/11/25/87/219112587.db2.gz XFLYPZYKOUEZGL-HNNXBMFYSA-N -1 3 325.389 3.217 1 0 EGAFHM CCC[C@H]1[C@@H]2C(=O)N(c3ccccc3)C([O-])=C2ON1c1ccccc1 ZINC000136198550 276050914 /nfs/dbraw/zinc/05/09/14/276050914.db2.gz GIMFMMZYZOBIBJ-OKZBNKHCSA-N -1 3 336.391 3.165 1 0 EGAFHM CCc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c([O-])c2c1 ZINC000004169861 210138762 /nfs/dbraw/zinc/13/87/62/210138762.db2.gz GHSPXFYJJVBUFR-UHFFFAOYSA-N -1 3 331.368 3.062 1 0 EGAFHM CCc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c([O-])c2c1 ZINC000004169860 210138256 /nfs/dbraw/zinc/13/82/56/210138256.db2.gz NGAOEHAGYZHMBL-UHFFFAOYSA-N -1 3 327.405 3.232 1 0 EGAFHM COc1cc2occ(-c3ccccc3[O-])c(=O)c2c(OC)c1OC ZINC000095912261 290992774 /nfs/dbraw/zinc/99/27/74/290992774.db2.gz IJFGDMYMNMDEIE-UHFFFAOYSA-N -1 3 328.320 3.191 1 0 biogenic,in-vitro EGAFHM CN(C)CCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000103289513 219284155 /nfs/dbraw/zinc/28/41/55/219284155.db2.gz ASRPVWOICPHCSL-UHFFFAOYSA-N -1 3 325.364 3.106 1 0 EGAFHM CN(C)CCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000103289513 219284159 /nfs/dbraw/zinc/28/41/59/219284159.db2.gz ASRPVWOICPHCSL-UHFFFAOYSA-N -1 3 325.364 3.106 1 0 EGAFHM O=C([N-]C(=O)c1nc2cc(F)ccc2[nH]1)Nc1ccc(Cl)cc1 ZINC000103290472 219284577 /nfs/dbraw/zinc/28/45/77/219284577.db2.gz YOKUXQGJEUMIQZ-UHFFFAOYSA-N -1 3 332.722 3.317 1 0 EGAFHM O=C1c2ccc([O-])cc2[C@@]23CCCC[C@@H]2[C@@H]1N(C[C@@H]1CCCO1)CC3 ZINC000036221727 213077827 /nfs/dbraw/zinc/07/78/27/213077827.db2.gz BSCRKXLANCGZGY-YYKUARIBSA-N -1 3 341.451 3.270 1 0 EGAFHM NCc1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)[O-])CC3)cc2)n1 ZINC000103069156 219252555 /nfs/dbraw/zinc/25/25/55/219252555.db2.gz JOQWXYGLBBPCLK-OKILXGFUSA-N -1 3 325.412 3.351 1 0 EGAFHM CC(=O)N(C)c1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1 ZINC000040392917 213296280 /nfs/dbraw/zinc/29/62/80/213296280.db2.gz GAWJGWFFXCRFCC-UHFFFAOYSA-N -1 3 334.379 3.081 1 0 EGAFHM CN(C)CC(C)(C)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl ZINC000169314277 226240773 /nfs/dbraw/zinc/24/07/73/226240773.db2.gz DLMMSSDFHUMVSH-UHFFFAOYSA-N -1 3 348.226 3.227 1 0 EGAFHM CCCCCCc1ccc(OC[C@H]([NH3+])CCP(=O)([O-])[O-])cc1 ZINC000028640804 202174416 /nfs/dbraw/zinc/17/44/16/202174416.db2.gz WHPOXXOGXRRLNK-OAHLLOKOSA-N -1 3 329.377 3.083 1 0 EGAFHM Nc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)[N-]C3=O)c1 ZINC000034804145 202277265 /nfs/dbraw/zinc/27/72/65/202277265.db2.gz GQOYQTWGCSFWTB-UHFFFAOYSA-N -1 3 343.342 3.160 1 0 EGAFHM COc1ccccc1-c1oc2ccc(NC(C)=O)cc2c(=O)c1[O-] ZINC000058582482 202771202 /nfs/dbraw/zinc/77/12/02/202771202.db2.gz MLRUPEPZNANQMS-UHFFFAOYSA-N -1 3 325.320 3.133 1 0 EGAFHM COc1ccc(COc2cccc3c2CCC[C@@H]3N([O-])C(N)=O)cc1 ZINC000027557187 202157356 /nfs/dbraw/zinc/15/73/56/202157356.db2.gz GRBIPAVRSUTUNB-KRWDZBQOSA-N -1 3 342.395 3.422 1 0 EGAFHM CCn1ccc2cc(-c3cnc(N)nc3-c3ccccc3[O-])cnc21 ZINC000071319033 203092809 /nfs/dbraw/zinc/09/28/09/203092809.db2.gz QVXZIAYUXAVGGU-UHFFFAOYSA-N -1 3 331.379 3.468 1 0 EGAFHM Nc1nc(=O)[n-]c2c1[C@H](c1ccccc1)c1ccc3cccnc3c1O2 ZINC000103290778 204073014 /nfs/dbraw/zinc/07/30/14/204073014.db2.gz SJNWZVRDFRCBQA-CQSZACIVSA-N -1 3 342.358 3.186 1 0 EGAFHM O=C([O-])c1cc(-c2ccccc2)nc2cc(N3CCNCC3)ccc21 ZINC000103292336 204073685 /nfs/dbraw/zinc/07/36/85/204073685.db2.gz QWRXCFXFLSDICM-UHFFFAOYSA-N -1 3 333.391 3.010 1 0 EGAFHM CC(C)(C)c1cc(=O)[n-]c(-c2cccc(CN3CCSCC3)c2)n1 ZINC000020515930 212142776 /nfs/dbraw/zinc/14/27/76/212142776.db2.gz ARBJELRZEAQOAN-UHFFFAOYSA-N -1 3 343.496 3.283 1 0 EGAFHM O=C(c1ccc([O-])cc1)n1nc(-c2ccc(O)cc2)sc1=S ZINC000103282865 204072079 /nfs/dbraw/zinc/07/20/79/204072079.db2.gz ZMIJHJKPWCQOHY-UHFFFAOYSA-N -1 3 330.390 3.441 1 0 EGAFHM COc1cc(Cc2nc3c([nH]2)c(C)ccc3[O-])cc(OC)c1OC ZINC000026292692 202141533 /nfs/dbraw/zinc/14/15/33/202141533.db2.gz HIKUIQVQRNMPNY-UHFFFAOYSA-N -1 3 328.368 3.194 1 0 EGAFHM Cc1ccc([C@@]2(c3ccc(C(F)(F)F)cc3)NC(=O)[N-]C2=O)cc1 ZINC000027987808 202162822 /nfs/dbraw/zinc/16/28/22/202162822.db2.gz NXXRYHVSMNEBFO-INIZCTEOSA-N -1 3 334.297 3.097 1 0 EGAFHM Cc1cccc(NC(=O)c2[n-]cnc2C(=O)N[C@H](C)c2ccccc2)c1 ZINC000036387733 202323693 /nfs/dbraw/zinc/32/36/93/202323693.db2.gz VSYIPPUXYHCHKP-CQSZACIVSA-N -1 3 348.406 3.461 3 0 EGAFHM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)N[C@H](C)c2ccccc2)c1 ZINC000036387733 202323696 /nfs/dbraw/zinc/32/36/96/202323696.db2.gz VSYIPPUXYHCHKP-CQSZACIVSA-N -1 3 348.406 3.461 3 0 EGAFHM COc1cc2ccc1Oc1cc(ccc1[O-])C[C@H](O)C(=O)CCCC2 ZINC000015251176 290992146 /nfs/dbraw/zinc/99/21/46/290992146.db2.gz DYHAUTBQJIFVFY-KRWDZBQOSA-N -1 3 342.391 3.392 1 0 biogenic,in-vitro EGAFHM COc1ccc(O)c([C@H]2CC(=O)c3c(O)c(C)c([O-])c(C)c3O2)c1 ZINC000014727437 290993399 /nfs/dbraw/zinc/99/33/99/290993399.db2.gz LQXKAIKFJZYCKC-CQSZACIVSA-N -1 3 330.336 3.135 1 0 biogenic,in-vitro EGAFHM COc1cc([C@H]2CC(=O)c3c(O)c(C)c([O-])c(C)c3O2)ccc1O ZINC000014727443 560225063 /nfs/dbraw/zinc/22/50/63/560225063.db2.gz QVDZTDYQDZOHRM-CYBMUJFWSA-N -1 3 330.336 3.135 1 0 biogenic,in-vitro EGAFHM Cc1ccc(NC(=O)c2[n-]cnc2C(=O)N[C@H](C)c2ccccc2)cc1 ZINC000036387734 213093034 /nfs/dbraw/zinc/09/30/34/213093034.db2.gz SNBWLODWSIALSV-CQSZACIVSA-N -1 3 348.406 3.461 3 0 EGAFHM Cc1ccc(NC(=O)c2nc[n-]c2C(=O)N[C@H](C)c2ccccc2)cc1 ZINC000036387734 213093037 /nfs/dbraw/zinc/09/30/37/213093037.db2.gz SNBWLODWSIALSV-CQSZACIVSA-N -1 3 348.406 3.461 3 0 EGAFHM Cc1c(=O)[n-]c(N2CCCCC2)nc1[C@H](C)c1c(F)cccc1F ZINC000028866743 135741869 /nfs/dbraw/zinc/74/18/69/135741869.db2.gz SZJUURXLLYTLKS-LLVKDONJSA-N -1 3 333.382 3.499 1 0 EGAFHM O=C1C[C@H](O)C2(Oc3cccc4cccc(c43)O2)c2cccc([O-])c21 ZINC000014636388 560223364 /nfs/dbraw/zinc/22/33/64/560223364.db2.gz IDPDCBWKAQHWIS-KRWDZBQOSA-N -1 3 334.327 3.117 1 0 biogenic,in-vitro EGAFHM COc1cc2c(c([O-])c1C/C=C(\C)C[C@H](O)C=C(C)C)COC2=O ZINC000015273803 560230118 /nfs/dbraw/zinc/23/01/18/560230118.db2.gz IEEOEOCAXCAZFD-YQJFHSMKSA-N -1 3 332.396 3.277 1 0 biogenic,in-vitro EGAFHM O=C(Nc1ccccc1F)C1c2nc3c(cccc3[O-])n2CCC1=O ZINC000100018371 219088302 /nfs/dbraw/zinc/08/83/02/219088302.db2.gz GZVZIOOXTJQREZ-UHFFFAOYSA-N -1 3 339.326 3.193 1 0 EGAFHM COc1ccc(-c2coc3c(OC)c(OC)cc(=O)c-3c2[O-])cc1 ZINC000002566760 560188055 /nfs/dbraw/zinc/18/80/55/560188055.db2.gz WVKDAMAQNQRJFP-UHFFFAOYSA-N -1 3 328.320 3.191 3 0 in-vitro EGAFHM COc1cc(O)cc([C@H]2CC(=O)c3c(O)c(C)c([O-])c(C)c3O2)c1 ZINC000014727447 560225109 /nfs/dbraw/zinc/22/51/09/560225109.db2.gz VHKDJSVNTHERMC-CQSZACIVSA-N -1 3 330.336 3.135 1 0 biogenic,in-vitro EGAFHM O=c1cc(-c2ccccc2)oc2cc(OCCn3ccnc3)cc([O-])c12 ZINC000103292083 219285018 /nfs/dbraw/zinc/28/50/18/219285018.db2.gz SJNRRDZZPNTRRF-UHFFFAOYSA-N -1 3 348.358 3.441 1 0 EGAFHM O=c1cc(OCCn2ccnc2)cc2oc(-c3ccccc3)cc([O-])c1-2 ZINC000103292083 219285021 /nfs/dbraw/zinc/28/50/21/219285021.db2.gz SJNRRDZZPNTRRF-UHFFFAOYSA-N -1 3 348.358 3.441 1 0 EGAFHM COc1ccccc1-c1cc([O-])c2c(=O)cc(OC)c(OC)c-2o1 ZINC000014756961 560225517 /nfs/dbraw/zinc/22/55/17/560225517.db2.gz AJMNTEFGXPRZHG-UHFFFAOYSA-N -1 3 328.320 3.191 1 0 biogenic,in-vitro EGAFHM O=C([N-]c1nnc(-c2ccco2)o1)c1ccc(Br)s1 ZINC000004264596 210155248 /nfs/dbraw/zinc/15/52/48/210155248.db2.gz FDHPCXZRMXNLOP-UHFFFAOYSA-N -1 3 340.158 3.406 3 0 EGAFHM COc1cc2ccnc3c2c(c1[O-])-c1ccc(OC)c(OC)c1C3=O ZINC000013365912 560214953 /nfs/dbraw/zinc/21/49/53/560214953.db2.gz CJQYOPDCHNNJFF-UHFFFAOYSA-N -1 3 337.331 3.178 1 0 biogenic,in-vitro EGAFHM O=C(Nc1cc(Cl)ccc1[O-])c1cn(Cc2ccccc2F)nn1 ZINC000040379574 213294833 /nfs/dbraw/zinc/29/48/33/213294833.db2.gz KCJGRAAGXSKKCE-UHFFFAOYSA-N -1 3 346.749 3.077 1 0 EGAFHM CC1CCN(C(=O)c2nc[n-]c2C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000036387758 213093437 /nfs/dbraw/zinc/09/34/37/213093437.db2.gz OTMOPJLBDVDZKC-UHFFFAOYSA-N -1 3 346.818 3.188 3 0 EGAFHM CC1CCN(C(=O)c2[n-]cnc2C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000036387758 213093440 /nfs/dbraw/zinc/09/34/40/213093440.db2.gz OTMOPJLBDVDZKC-UHFFFAOYSA-N -1 3 346.818 3.188 3 0 EGAFHM COc1ccc2c(=O)cc(-c3cc(OC)c(OC)cc3[O-])oc2c1 ZINC000073138387 216354737 /nfs/dbraw/zinc/35/47/37/216354737.db2.gz MFUQOJVVEIIGHY-UHFFFAOYSA-N -1 3 328.320 3.191 1 0 in-vitro EGAFHM COC(=O)c1ncc(-c2ccc(OC)cc2)c(-c2ccccc2[O-])n1 ZINC000040879195 213397869 /nfs/dbraw/zinc/39/78/69/213397869.db2.gz ZSFPJXGLUIPPID-UHFFFAOYSA-N -1 3 336.347 3.311 1 0 EGAFHM Cc1ccc(CN2CCC(C(=O)[O-])(n3cnc4ccccc43)CC2)o1 ZINC000072408674 216199588 /nfs/dbraw/zinc/19/95/88/216199588.db2.gz AEHNKHOEKKPGEB-UHFFFAOYSA-N -1 3 339.395 3.014 1 0 EGAFHM COc1cc([O-])c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)CC2=O ZINC000014728348 560225288 /nfs/dbraw/zinc/22/52/88/560225288.db2.gz MRFOCZPULZWYTJ-OAHLLOKOSA-N -1 3 330.336 3.125 1 0 biogenic,in-vitro EGAFHM Nc1nc(=O)[n-]c2c1[C@@H](c1ccccc1)c1ccc3cccnc3c1O2 ZINC000103290780 219285115 /nfs/dbraw/zinc/28/51/15/219285115.db2.gz SJNWZVRDFRCBQA-AWEZNQCLSA-N -1 3 342.358 3.186 1 0 EGAFHM CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)c(-c2nc(C)cs2)[n-]1 ZINC000073294529 216374482 /nfs/dbraw/zinc/37/44/82/216374482.db2.gz DYEQKNDQANKPNF-UHFFFAOYSA-N -1 3 342.380 3.196 1 0 EGAFHM Cc1cccc(NC(=O)c2[n-]cnc2C(=O)N[C@@H](C)c2ccccc2)c1 ZINC000036387738 213092925 /nfs/dbraw/zinc/09/29/25/213092925.db2.gz VSYIPPUXYHCHKP-AWEZNQCLSA-N -1 3 348.406 3.461 3 0 EGAFHM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)N[C@@H](C)c2ccccc2)c1 ZINC000036387738 213092928 /nfs/dbraw/zinc/09/29/28/213092928.db2.gz VSYIPPUXYHCHKP-AWEZNQCLSA-N -1 3 348.406 3.461 3 0 EGAFHM CO[N-]C(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12 ZINC000013446149 211558831 /nfs/dbraw/zinc/55/88/31/211558831.db2.gz RORBALGLGXPFQX-UHFFFAOYSA-N -1 3 338.407 3.227 1 0 EGAFHM COc1ccc(-c2cnc(C(=O)N(C)C)nc2-c2ccccc2[O-])cc1 ZINC000040879203 213398010 /nfs/dbraw/zinc/39/80/10/213398010.db2.gz UPZUBGZKUGJWRF-UHFFFAOYSA-N -1 3 349.390 3.227 1 0 EGAFHM CCc1cn2c(-c3cn[nH]c3)cnc2c([N-]c2cc(C)ns2)n1 ZINC000072108859 216010321 /nfs/dbraw/zinc/01/03/21/216010321.db2.gz QMHMOKUEAXBXGX-UHFFFAOYSA-N -1 3 325.401 3.190 1 0 EGAFHM COc1ccc(-c2cc([O-])c3c(=O)cc(OC)c(OC)c-3o2)cc1 ZINC000014757481 560099490 /nfs/dbraw/zinc/09/94/90/560099490.db2.gz RRZRJBICWWNHRB-UHFFFAOYSA-N -1 3 328.320 3.191 1 0 endogenous,in-man EGAFHM O=C([N-]C(=O)c1nc2cc(Cl)ccc2[nH]1)Nc1ccc(F)cc1 ZINC000103289134 219284193 /nfs/dbraw/zinc/28/41/93/219284193.db2.gz VAWSFSGKWOBRRP-UHFFFAOYSA-N -1 3 332.722 3.317 1 0 EGAFHM COc1c2occc2c(OC)c(-c2cc(C)c(Cl)c(=O)[nH]2)c1[O-] ZINC000009789418 211123635 /nfs/dbraw/zinc/12/36/35/211123635.db2.gz KUOXPZNJOITSBQ-UHFFFAOYSA-N -1 3 335.743 3.473 1 0 EGAFHM