smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC1=C(C(=O)[O-])[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000013473434 204492106 /nfs/dbraw/zinc/49/21/06/204492106.db2.gz JUKZVYAZPQISFD-FQEVSTJZSA-N -1 0 398.411 4.168 1 0 GIAFRM CCCCC(C)(C)[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)[O-] ZINC000029322752 204889731 /nfs/dbraw/zinc/88/97/31/204889731.db2.gz NWYKVXPSSKITNL-OUUBHVDSSA-N -1 0 386.573 4.127 1 0 GIAFRM Cc1cc(C(F)(F)F)cc(Oc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)n1 ZINC000045388837 205095785 /nfs/dbraw/zinc/09/57/85/205095785.db2.gz JQTYXMYDJSVFPF-CYBMUJFWSA-N -1 0 382.363 4.095 1 0 GIAFRM Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[O-])n2Cc1cc(F)ccc1F ZINC000059150504 205178338 /nfs/dbraw/zinc/17/83/38/205178338.db2.gz CJRAZMFOLJTMDW-UHFFFAOYSA-N -1 0 394.377 4.330 1 0 GIAFRM COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CC[C@@H](C(=O)[O-])C1 ZINC000095580899 205500779 /nfs/dbraw/zinc/50/07/79/205500779.db2.gz QVDWMUNEMKEXNZ-CYBMUJFWSA-N -1 0 383.831 4.181 1 0 GIAFRM O=C([O-])C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1ccc(Cl)c(Cl)c1)O3 ZINC000096269846 205554283 /nfs/dbraw/zinc/55/42/83/205554283.db2.gz MSIHAESWQHANGO-QGHHPUGFSA-N -1 0 381.211 4.457 1 0 GIAFRM CCCCCC(=O)Nc1cccc2cnn(Cc3ccc(C(=O)[O-])cc3OC)c21 ZINC000029473200 221693960 /nfs/dbraw/zinc/69/39/60/221693960.db2.gz OQZSIEWLSJLJCI-UHFFFAOYSA-N -1 0 395.459 4.310 1 0 GIAFRM COc1cc2c(c([O-])c1Cc1ccccc1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 ZINC000071331992 222182061 /nfs/dbraw/zinc/18/20/61/222182061.db2.gz SCYWNQTZQMNLGR-IBGZPJMESA-N -1 0 392.407 4.109 1 0 GIAFRM COc1ccc(-c2c([O-])c3c(cc4c(c3OC)C=CC(C)(C)O4)oc2=O)cc1 ZINC000004175465 560197241 /nfs/dbraw/zinc/19/72/41/560197241.db2.gz MBZKDBQDALOSRP-UHFFFAOYSA-N -1 0 380.396 4.367 3 0 biogenic,in-vitro GIAFRM CN(Cc1ccccc1)C(=O)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682674 204504989 /nfs/dbraw/zinc/50/49/89/204504989.db2.gz SUXAWRIGWWRSQD-UHFFFAOYSA-N -1 0 391.311 4.271 1 0 GIAFRM CC(/C=C/C(=O)[O-])=C\c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000026501991 204845749 /nfs/dbraw/zinc/84/57/49/204845749.db2.gz HIUIHMARBRKSSO-HUYCJKDXSA-N -1 0 377.849 4.185 1 0 GIAFRM CCCn1cc(C(=O)[O-])c(=O)c2c(O)c(Cc3cccc(Cl)c3F)ccc21 ZINC000072107037 205302635 /nfs/dbraw/zinc/30/26/35/205302635.db2.gz JBOQEZWINBEWGB-UHFFFAOYSA-N -1 0 389.810 4.199 1 0 GIAFRM CCCSc1c(C(=O)NC2CCCCC2)cnn1-c1ccc(C(=O)[O-])cc1 ZINC000095573889 205498811 /nfs/dbraw/zinc/49/88/11/205498811.db2.gz WRUCIVYHYJGMDK-UHFFFAOYSA-N -1 0 387.505 4.135 1 0 GIAFRM O=C([O-])c1cc(-c2cc3ccccc3s2)nc2c1cnn2Cc1ccncc1 ZINC000095585339 205500601 /nfs/dbraw/zinc/50/06/01/205500601.db2.gz QOFACKVAGOBCMY-UHFFFAOYSA-N -1 0 386.436 4.455 1 0 GIAFRM O=C1CCCCCC[C@@H]1S(=O)(=O)[N-]c1ccc(Cl)cc1C(F)(F)F ZINC000103204520 205642719 /nfs/dbraw/zinc/64/27/19/205642719.db2.gz SUGFBGNWYQBKTQ-AWEZNQCLSA-N -1 0 383.819 4.392 1 0 GIAFRM COc1ccc(-c2cc(NC(=O)NCCc3ccccc3)c(C(=O)[O-])s2)cc1 ZINC000103291428 205645195 /nfs/dbraw/zinc/64/51/95/205645195.db2.gz XTSXWOFKPJYELP-UHFFFAOYSA-N -1 0 396.468 4.486 1 0 GIAFRM C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013547318 560219642 /nfs/dbraw/zinc/21/96/42/560219642.db2.gz RUDATBOHQWOJDD-ASYSNUCISA-N -1 0 392.580 4.478 1 0 biogenic,in-vitro GIAFRM CC(C)c1cccc2c(CCNS(=O)(=O)c3ccccc3)cc(C(=O)[O-])c-2c1 ZINC000013826288 204515614 /nfs/dbraw/zinc/51/56/14/204515614.db2.gz NDPPDKWPLNFRBK-UHFFFAOYSA-N -1 0 397.496 4.134 1 0 GIAFRM CCCCC1([C@H](O)/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)[O-])CCC1 ZINC000039409371 205042158 /nfs/dbraw/zinc/04/21/58/205042158.db2.gz SJYHFXKOZHUXKM-ATFZQKPFSA-N -1 0 394.552 4.255 1 0 GIAFRM Cc1cc(C)c(-c2csc(N(CC(=O)[O-])C(=O)c3ccccc3)n2)c(C)c1 ZINC000040379583 205062298 /nfs/dbraw/zinc/06/22/98/205062298.db2.gz QJUWBNGQSUWXFG-UHFFFAOYSA-N -1 0 380.469 4.467 1 0 GIAFRM CC(=O)Nc1cc(F)c(C(=O)[O-])cc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000043069635 205081319 /nfs/dbraw/zinc/08/13/19/205081319.db2.gz HMZDVIJLKSGJML-UHFFFAOYSA-N -1 0 392.386 4.402 1 0 GIAFRM [O-]c1c(-c2nnc(Cc3ccc(F)cc3)o2)nc(-c2ccncc2)c2cccnc12 ZINC000040866152 205074773 /nfs/dbraw/zinc/07/47/73/205074773.db2.gz IUMHLAGWWNQZDQ-UHFFFAOYSA-N -1 0 399.385 4.177 1 0 GIAFRM O=C([O-])/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1 ZINC000072113461 205304997 /nfs/dbraw/zinc/30/49/97/205304997.db2.gz PHUUVKXQROLSOR-DAFODLJHSA-N -1 0 376.456 4.415 1 0 GIAFRM COc1cccc2cc(-c3cn(-c4cccc(C(=O)[O-])c4)c(=S)[nH]3)c(=O)oc21 ZINC000073197893 205355420 /nfs/dbraw/zinc/35/54/20/205355420.db2.gz NKOOQEXUIIOFNF-UHFFFAOYSA-N -1 0 394.408 4.015 1 0 GIAFRM CC(=O)Nc1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc(F)cc3)n2)cc1 ZINC000006733050 204197479 /nfs/dbraw/zinc/19/74/79/204197479.db2.gz JBWYIURMGWPDFG-UHFFFAOYSA-N -1 0 390.374 4.088 1 0 GIAFRM CC(C)c1ccccc1Sc1c([O-])cc(-c2ccc(C(N)=O)cc2)oc1=O ZINC000036124552 205007892 /nfs/dbraw/zinc/00/78/92/205007892.db2.gz WHOCZLROXUVOJV-UHFFFAOYSA-N -1 0 381.453 4.386 1 0 GIAFRM O=S(=O)([N-]c1nc2cc(Cl)ccc2o1)c1ccccc1Br ZINC000036241893 205009996 /nfs/dbraw/zinc/00/99/96/205009996.db2.gz ZMIACWCSMIWIOZ-UHFFFAOYSA-N -1 0 387.642 4.045 1 0 GIAFRM CCCCC1([C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)[O-])CCC1 ZINC000039409373 205042025 /nfs/dbraw/zinc/04/20/25/205042025.db2.gz SJYHFXKOZHUXKM-XBDRXMOSSA-N -1 0 394.552 4.255 1 0 GIAFRM O=C([O-])c1cc2c3ccccc3[nH]c2c(C(=O)c2ccc(Br)cc2)n1 ZINC000066077786 205240389 /nfs/dbraw/zinc/24/03/89/205240389.db2.gz LBUUONNXSWCYSF-UHFFFAOYSA-N -1 0 395.212 4.408 1 0 GIAFRM O=C([O-])[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43 ZINC000072181117 205317450 /nfs/dbraw/zinc/31/74/50/205317450.db2.gz SSXKICOQNGDABW-UILCEBSMSA-N -1 0 378.468 4.309 1 0 GIAFRM Cc1ccc(/C(c2nc3ccccc3[nH]2)=C2/C(=O)Nc3ccc(C(=O)[O-])cc32)cc1 ZINC000084740708 205398421 /nfs/dbraw/zinc/39/84/21/205398421.db2.gz RHEKRIVAMQDVLV-MRCUWXFGSA-N -1 0 395.418 4.481 1 0 GIAFRM O=C([O-])c1cccc2c1NC(=O)/C2=C(\c1nc2ccccc2[nH]1)c1ccccc1 ZINC000084739147 205398968 /nfs/dbraw/zinc/39/89/68/205398968.db2.gz FEIFRPGVCLWCHZ-HNENSFHCSA-N -1 0 381.391 4.172 1 0 GIAFRM O=C([O-])c1cc2c(c(NCc3ccccc3)c1)C(c1ccccc1)=CS2(=O)=O ZINC000169345497 205830722 /nfs/dbraw/zinc/83/07/22/205830722.db2.gz YTXQXSANOIGJRX-UHFFFAOYSA-N -1 0 391.448 4.173 1 0 GIAFRM COc1ccc(CCn2c3ccc(C(=O)[O-])cc3nc2-c2ccc(N)cc2)cc1 ZINC000043016456 221947406 /nfs/dbraw/zinc/94/74/06/221947406.db2.gz KVJKXCAZIPZMOF-UHFFFAOYSA-N -1 0 387.439 4.235 1 0 GIAFRM O=C([O-])c1cc2c3ccccc3[nH]c2c(C(=O)c2ccccc2Br)n1 ZINC000066097423 222137212 /nfs/dbraw/zinc/13/72/12/222137212.db2.gz COYCCHSGIJUXNM-UHFFFAOYSA-N -1 0 395.212 4.408 1 0 GIAFRM CC[C@@H](O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c([O-])c12 ZINC000014586039 291136862 /nfs/dbraw/zinc/13/68/62/291136862.db2.gz WLTRJQPEAXRLHQ-OAHLLOKOSA-N -1 0 388.460 4.385 1 0 biogenic,in-vitro GIAFRM CC(C)=CCC[C@@](C)(O)[C@H](O)CC/C(C)=C/Cc1cc(C(=O)[O-])ccc1O ZINC000014511577 203794956 /nfs/dbraw/zinc/79/49/56/203794956.db2.gz JXAFVRIAOQJYNY-KQCYKBMJSA-N -1 0 376.493 4.218 1 0 GIAFRM CC(C)(Oc1ccc(CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)[O-] ZINC000000597631 203839840 /nfs/dbraw/zinc/83/98/40/203839840.db2.gz YSKMQAIZJHNDTP-UHFFFAOYSA-N -1 0 382.243 4.417 1 0 GIAFRM COc1cccc(CN2C(=O)c3ccccc3[C@H](C(=O)[O-])[C@@H]2c2ccsc2)c1 ZINC000007007243 204229909 /nfs/dbraw/zinc/22/99/09/204229909.db2.gz HVZHRGIRHPMNOQ-PMACEKPBSA-N -1 0 393.464 4.322 1 0 GIAFRM O=C([O-])[C@H]1C[C@H](C(=O)OCc2ccccc2)c2c(Cl)cc(Cl)cc2N1 ZINC000013455202 204490321 /nfs/dbraw/zinc/49/03/21/204490321.db2.gz BOCRIMBCASJYAV-SWLSCSKDSA-N -1 0 380.227 4.089 1 0 GIAFRM COc1ccc2c(c1)c(CCCC(=O)[O-])c(C)n2C(=O)c1ccc(N(C)C)cc1 ZINC000028119897 204868563 /nfs/dbraw/zinc/86/85/63/204868563.db2.gz VCZXMQJAXOSWNB-UHFFFAOYSA-N -1 0 394.471 4.120 1 0 GIAFRM O=C([O-])/C(=C/c1cccc(-c2ccccc2Cl)n1)NC(=O)c1ccccc1 ZINC000028520892 204876161 /nfs/dbraw/zinc/87/61/61/204876161.db2.gz BCAQVLVQQUXMFV-UYRXBGFRSA-N -1 0 378.815 4.258 1 0 GIAFRM O=C([O-])c1cc(Nc2nnc(-c3cccc(C(F)(F)F)c3)s2)ccc1O ZINC000040379412 205062943 /nfs/dbraw/zinc/06/29/43/205062943.db2.gz ZCTZBIJZXAFWEW-UHFFFAOYSA-N -1 0 381.335 4.371 1 0 GIAFRM O=C([O-])c1cn(Cc2ccccc2C(F)(F)F)c2c(F)ccc(F)c2c1=O ZINC000045350346 205096449 /nfs/dbraw/zinc/09/64/49/205096449.db2.gz VIWBWYWQLVQBCU-UHFFFAOYSA-N -1 0 383.272 4.045 1 0 GIAFRM Cc1ccc2nc(CCc3ccccc3)n(-c3ccc(C(=O)[O-])cc3)c(=O)c2c1 ZINC000058569235 205176456 /nfs/dbraw/zinc/17/64/56/205176456.db2.gz PRINHAMBHBTIRS-UHFFFAOYSA-N -1 0 384.435 4.178 1 0 GIAFRM Nc1c(C(=O)[O-])c(-c2ccncc2)nn1-c1c(Cl)cc(Cl)cc1Cl ZINC000084632132 205397732 /nfs/dbraw/zinc/39/77/32/205397732.db2.gz ZZRPBQTWUXGZKR-UHFFFAOYSA-N -1 0 383.622 4.175 1 0 GIAFRM O=C([O-])c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(F)cc1 ZINC000084653070 205398082 /nfs/dbraw/zinc/39/80/82/205398082.db2.gz JRTRGBJQTJSXBO-UHFFFAOYSA-N -1 0 378.359 4.029 1 0 GIAFRM O=C([O-])[C@@H]1CSc2c(C3CC3)c(Cc3csc4ccccc34)cc(=O)n21 ZINC000084706050 205398337 /nfs/dbraw/zinc/39/83/37/205398337.db2.gz OVWUJMOHNYQOSR-HNNXBMFYSA-N -1 0 383.494 4.263 1 0 GIAFRM Cc1cc(NC(=O)CC(=O)[O-])c2c(c1Cc1ccc(O)c(C(C)C)c1)CCC2 ZINC000084707732 205399597 /nfs/dbraw/zinc/39/95/97/205399597.db2.gz OBCTYXFEJVMWDM-UHFFFAOYSA-N -1 0 381.472 4.317 1 0 GIAFRM Cc1c(CC(=O)[O-])c2cc(F)ccc2n1C(=O)c1cccc(C(F)(F)F)c1 ZINC000095583627 205501828 /nfs/dbraw/zinc/50/18/28/205501828.db2.gz MEVIRVSMGHEUHK-UHFFFAOYSA-N -1 0 379.309 4.423 1 0 GIAFRM C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)[O-] ZINC000005014995 204102318 /nfs/dbraw/zinc/10/23/18/204102318.db2.gz DHANXAPUOXTVQI-LBPRGKRZSA-N -1 0 389.864 4.065 3 0 GIAFRM COc1cccc(CN2C(=O)c3ccccc3[C@H](C(=O)[O-])[C@H]2c2ccsc2)c1 ZINC000007007241 204229814 /nfs/dbraw/zinc/22/98/14/204229814.db2.gz HVZHRGIRHPMNOQ-VQTJNVASSA-N -1 0 393.464 4.322 1 0 GIAFRM COC(=O)N1C2=C(c3ccccc3[C@@H]1CC(=O)[O-])[C@H]1O[C@@H](C2)c2ccccc21 ZINC000036381607 205015493 /nfs/dbraw/zinc/01/54/93/205015493.db2.gz GLKGSBGQSUVJBZ-MDKPJZGXSA-N -1 0 377.396 4.212 1 0 GIAFRM O=S(=O)(CCC(F)(F)F)c1nc(-c2ccccc2)c(-c2ccccc2)[n-]1 ZINC000040504969 205067520 /nfs/dbraw/zinc/06/75/20/205067520.db2.gz CQUSYCYPMXBFNQ-UHFFFAOYSA-N -1 0 380.391 4.470 1 0 GIAFRM O=C([O-])c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)ccc(F)c2c1=O ZINC000045390639 205096627 /nfs/dbraw/zinc/09/66/27/205096627.db2.gz HQYRHYDKZASBTL-UHFFFAOYSA-N -1 0 383.272 4.045 1 0 GIAFRM CCc1ccc([C@H]2C(C(=O)[O-])=C[C@@H](CC)N2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000061947037 205184145 /nfs/dbraw/zinc/18/41/45/205184145.db2.gz RQJOTWAKIUDVNP-NQIIRXRSSA-N -1 0 399.512 4.093 3 0 GIAFRM COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)C[C@@H](C(=O)[O-])CC1 ZINC000095583377 205501837 /nfs/dbraw/zinc/50/18/37/205501837.db2.gz CMAOWOOZIHRSRO-ZDUSSCGKSA-N -1 0 383.831 4.181 1 0 GIAFRM COc1cc([C@H]2CC(c3ccc(F)cc3)=NN2C(C)=O)cc2[n-]c(=S)oc21 ZINC000096934826 205579001 /nfs/dbraw/zinc/57/90/01/205579001.db2.gz GWQCMIBMXSKWOA-MRXNPFEDSA-N -1 0 385.420 4.336 1 0 GIAFRM CCC(=O)c1c([O-])c2ccc(-c3ccncc3)cc2n(-c2ccc(F)cc2)c1=O ZINC000100018815 205603821 /nfs/dbraw/zinc/60/38/21/205603821.db2.gz GIBNEVCVVUFLFL-UHFFFAOYSA-N -1 0 388.398 4.490 1 0 GIAFRM Cc1c(-c2ccc(=O)n(CC(F)(F)F)c2)c2cc(Cl)ccc2n1CC(=O)[O-] ZINC000117015751 205681258 /nfs/dbraw/zinc/68/12/58/205681258.db2.gz YIIJLXGEQMZOJV-UHFFFAOYSA-N -1 0 398.768 4.079 1 0 GIAFRM COc1cc(-c2cc(=O)c3c([O-])c4c(cc3o2)OC(C)(C)C=C4)cc(OC)c1O ZINC000014448381 560221580 /nfs/dbraw/zinc/22/15/80/560221580.db2.gz LJNMTAALHAPGLP-UHFFFAOYSA-N -1 0 396.395 4.073 1 0 biogenic,in-vitro GIAFRM COc1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)[O-])cc1OC ZINC000001647662 203915759 /nfs/dbraw/zinc/91/57/59/203915759.db2.gz AEFZILOFLIFSQA-UHFFFAOYSA-N -1 0 393.321 4.108 1 0 GIAFRM C[C@@]1(Cc2ccccc2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O ZINC000027649348 204859802 /nfs/dbraw/zinc/85/98/02/204859802.db2.gz GUZCUPSFMWJUAV-LJQANCHMSA-N -1 0 379.239 4.445 1 0 GIAFRM C[C@H]1CC[C@](Oc2ccc(CC(=O)Nc3ccc4c(c3)CCC4)cc2)(C(=O)[O-])C1 ZINC000027524634 204855994 /nfs/dbraw/zinc/85/59/94/204855994.db2.gz IGBQTBRMCUGPNH-UPCLLVRISA-N -1 0 393.483 4.379 1 0 GIAFRM C[C@@H](NC(=O)Cc1ccc(C(=O)[O-])cc1)c1ccccc1N1CCC[C@H](C)C1 ZINC000027563332 204858009 /nfs/dbraw/zinc/85/80/09/204858009.db2.gz CVCBNPONPMIIDX-DLBZAZTESA-N -1 0 380.488 4.041 1 0 GIAFRM O=S(=O)([N-]c1nc2cc(Cl)ccc2o1)c1ccc(OC(F)(F)F)cc1 ZINC000036241889 205009664 /nfs/dbraw/zinc/00/96/64/205009664.db2.gz HSCKZUSOGBMLRP-UHFFFAOYSA-N -1 0 392.742 4.181 1 0 GIAFRM COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3[C@@H](C)C(=O)[O-])cc2)cc1 ZINC000045321352 205093951 /nfs/dbraw/zinc/09/39/51/205093951.db2.gz XORCBTCEBZUVES-OAHLLOKOSA-N -1 0 396.464 4.383 1 0 GIAFRM O=C([O-])CCC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1 ZINC000058649481 205176363 /nfs/dbraw/zinc/17/63/63/205176363.db2.gz DLZZNQTXKPJOKN-IEBWSBKVSA-N -1 0 380.419 4.000 1 0 in-vitro GIAFRM O=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1 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377.263 4.176 1 0 GIAFRM O=C([O-])c1ccc2c(c1)NC(=O)/C2=C(\c1nc2ccccc2[nH]1)c1ccccc1 ZINC000084741224 205399394 /nfs/dbraw/zinc/39/93/94/205399394.db2.gz HLKARGIXQHWNKN-VXPUYCOJSA-N -1 0 381.391 4.172 1 0 GIAFRM COc1ccc(C(=O)Nc2cc(Cl)c(Br)cc2C(=O)[O-])cc1 ZINC000066156701 222138571 /nfs/dbraw/zinc/13/85/71/222138571.db2.gz IGPSUWGNHGRNJY-UHFFFAOYSA-N -1 0 384.613 4.062 3 0 GIAFRM COc1ccc(-c2ccn([C@H](C)CC(=O)[O-])c2-c2ccc(C(N)=O)cc2C)cc1 ZINC000071295748 222180311 /nfs/dbraw/zinc/18/03/11/222180311.db2.gz NWSMHPOVHBUYOS-OAHLLOKOSA-N -1 0 392.455 4.274 1 0 GIAFRM Cc1ccc2c(Cc3nc4c(s3)c(F)cc(F)c4F)cn(CC(=O)[O-])c2n1 ZINC000071331358 222181313 /nfs/dbraw/zinc/18/13/13/222181313.db2.gz JWXQDSJKVIYMHR-UHFFFAOYSA-N -1 0 391.374 4.047 1 0 GIAFRM COc1c(C([O-])=CC(=O)c2ccc3c(c2)OCO3)ccc2c1C=CC(C)(C)O2 ZINC000154495901 560044604 /nfs/dbraw/zinc/04/46/04/560044604.db2.gz LHCSKOARRBVEJM-UHFFFAOYSA-N -1 0 380.396 4.064 1 0 biogenic,in-vitro GIAFRM 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UPWUTIADEZAWQB-SNVBAGLBSA-N -1 0 389.260 4.337 1 0 GIAFRM CCCc1nc2c(nccc2C)n1Cc1ccc(O[C@@H](CCC)C(=O)[O-])cc1 ZINC000029337458 207359770 /nfs/dbraw/zinc/35/97/70/207359770.db2.gz OCRZHCYMFUQPSM-SFHVURJKSA-N -1 0 381.476 4.373 1 0 GIAFRM CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C/C(=O)[O-])[C@](C)(O)CC[C@@H]12 ZINC000045497786 207659300 /nfs/dbraw/zinc/65/93/00/207659300.db2.gz ISGZIAHLYCQZFM-DJKOWVEXSA-N -1 0 380.525 4.334 1 0 GIAFRM COc1cccc2c(=O)c(C(=O)[O-])cn(Cc3ccc(-c4ccccc4)cc3)c12 ZINC000096906838 208326941 /nfs/dbraw/zinc/32/69/41/208326941.db2.gz YBMXEHXXNBZPKT-UHFFFAOYSA-N -1 0 385.419 4.424 1 0 GIAFRM C[C@H](NC(=O)Cc1ccc(C(=O)[O-])cc1)c1ccccc1N1CCC[C@@H](C)C1 ZINC000169329584 136197094 /nfs/dbraw/zinc/19/70/94/136197094.db2.gz CVCBNPONPMIIDX-SJORKVTESA-N -1 0 380.488 4.041 1 0 GIAFRM COc1c(CC=C(C)C)c([O-])c(C(=O)c2ccccc2)c2c1C[C@@H](O)C(C)(C)O2 ZINC000085949824 291137328 /nfs/dbraw/zinc/13/73/28/291137328.db2.gz PWGWKJGQQHUWCP-GOSISDBHSA-N -1 0 396.483 4.215 1 0 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211278074 /nfs/dbraw/zinc/27/80/74/211278074.db2.gz QVDWMUNEMKEXNZ-ZDUSSCGKSA-N -1 0 383.831 4.181 1 0 GIAFRM Cc1ccc(/C(c2nc3ccccc3[nH]2)=C2\C(=O)Nc3ccc(C(=O)[O-])cc32)cc1 ZINC000084740706 211174142 /nfs/dbraw/zinc/17/41/42/211174142.db2.gz RHEKRIVAMQDVLV-QZQOTICOSA-N -1 0 395.418 4.481 1 0 GIAFRM O=C([O-])c1ccc2c(c1)NC(=O)/C2=C(/c1nc2ccccc2[nH]1)c1ccccc1 ZINC000084741222 211174035 /nfs/dbraw/zinc/17/40/35/211174035.db2.gz HLKARGIXQHWNKN-FMQUCBEESA-N -1 0 381.391 4.172 1 0 GIAFRM O=C([O-])/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cn1 ZINC000072113460 211069084 /nfs/dbraw/zinc/06/90/84/211069084.db2.gz HIGKIFCXDVRUFF-DUXPYHPUSA-N -1 0 376.456 4.415 1 0 GIAFRM O=C([O-])C1=Cc2cc(Cl)cc(-c3ccc(CO)cc3)c2O[C@@H]1C(F)(F)F ZINC000066066617 210999830 /nfs/dbraw/zinc/99/98/30/210999830.db2.gz LPUGRUAXJGJCMX-INIZCTEOSA-N -1 0 384.737 4.291 1 0 GIAFRM COc1ccccc1-c1cc2c(cc1F)c(=O)c1c([O-])nsc1n2C1CC1 ZINC000028571142 210529604 /nfs/dbraw/zinc/52/96/04/210529604.db2.gz NUBPDNKPJYPGII-UHFFFAOYSA-N -1 0 382.416 4.466 1 0 GIAFRM COC(=O)c1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@@H]3[C@H]2[C@@H]2CC[C@H]3C2)cc1 ZINC000005065053 570427909 /nfs/dbraw/zinc/42/79/09/570427909.db2.gz VLCQZNCIDLUVOZ-VNEALKQTSA-N -1 0 377.440 4.468 1 0 GIAFRM C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C ZINC000040164237 574414483 /nfs/dbraw/zinc/41/44/83/574414483.db2.gz DJVAMCYXFUWMLS-QPBRPKGDSA-N -1 0 386.532 4.382 1 0 endogenous,in-man GIAFRM CC(C)O[C@@H](Cc1ccc(OCc2noc(C3CCCCC3)n2)cc1)C(=O)[O-] ZINC000026475352 581097778 /nfs/dbraw/zinc/09/77/78/581097778.db2.gz QPPODAOWFXCUGL-SFHVURJKSA-N -1 0 388.464 4.117 1 0 GIAFRM O=C(Nc1ccc2c(c1)n(O)c([O-])c2C(=O)c1ccccc1)NC1CCCCC1 ZINC000018178204 210215136 /nfs/dbraw/zinc/21/51/36/210215136.db2.gz DVTBQQZLFKETBF-UHFFFAOYSA-N -1 0 393.443 4.269 1 0 GIAFRM Cc1cc(-c2c(F)cc3c(=O)c(C(=O)[O-])c(C)n(C4CC4)c3c2F)cc(C)n1 ZINC000013832974 210093431 /nfs/dbraw/zinc/09/34/31/210093431.db2.gz JHJZKKXDSBWSJD-UHFFFAOYSA-N -1 0 384.382 4.300 1 0 GIAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2-c2ccccc2)c1Br ZINC000013815562 210092124 /nfs/dbraw/zinc/09/21/24/210092124.db2.gz XBCZCJQNBKILNP-UHFFFAOYSA-N -1 0 399.291 4.275 1 0 GIAFRM O=C([O-])Cc1nn(Cc2nc3cc(F)ccc3s2)c2ccc(Cl)cc12 ZINC000013650635 210075907 /nfs/dbraw/zinc/07/59/07/210075907.db2.gz KBZBWIAKRNYGGT-UHFFFAOYSA-N -1 0 375.812 4.114 1 0 GIAFRM CS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccccc2)cc1Nc1ccccc1 ZINC000169341361 211635737 /nfs/dbraw/zinc/63/57/37/211635737.db2.gz WVJHXVHQYSCTEU-UHFFFAOYSA-N -1 0 396.468 4.144 1 0 GIAFRM CC[C@@H]1C(=O)c2c(cc(OCC(=O)[O-])c(Cl)c2Cl)[C@H]1c1ccccn1 ZINC000169343410 211635462 /nfs/dbraw/zinc/63/54/62/211635462.db2.gz PLEATYFGVZEHES-XPTSAGLGSA-N -1 0 380.227 4.206 1 0 GIAFRM O=C([O-])C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1cc(F)cc(C(F)(F)F)c1)O3 ZINC000096269837 211328874 /nfs/dbraw/zinc/32/88/74/211328874.db2.gz XAQXWFCNNIEQMY-QGHHPUGFSA-N -1 0 398.308 4.308 1 0 GIAFRM O=C([O-])C1=Cc2cc(Cl)cc(-c3ccc(CO)cc3)c2O[C@H]1C(F)(F)F ZINC000066066618 211001046 /nfs/dbraw/zinc/00/10/46/211001046.db2.gz LPUGRUAXJGJCMX-MRXNPFEDSA-N -1 0 384.737 4.291 1 0 GIAFRM C[C@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085551921 574416641 /nfs/dbraw/zinc/41/66/41/574416641.db2.gz KXGVEGMKQFWNSR-LWQXDJJRSA-N -1 0 392.580 4.478 1 0 endogenous,in-man GIAFRM O=C(Nc1ccc2c(c1)n(O)c([O-])c2C(=O)c1ccccc1)c1cccs1 ZINC000018088871 210213585 /nfs/dbraw/zinc/21/35/85/210213585.db2.gz ISEQZVPUNKCSSM-UHFFFAOYSA-N -1 0 378.409 4.129 1 0 GIAFRM COc1ccc2c(ccc(C(C)(C)C)c2C(=O)N(C)CC(=O)[O-])c1C(F)(F)F ZINC000013823586 210093915 /nfs/dbraw/zinc/09/39/15/210093915.db2.gz XNAIJHLKESVTQK-UHFFFAOYSA-N -1 0 397.393 4.321 1 0 GIAFRM CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)[O-])CCC1 ZINC000013836510 210093334 /nfs/dbraw/zinc/09/33/34/210093334.db2.gz HJVBXPOYFHMZAS-YYEGTTEGSA-N -1 0 392.536 4.031 1 0 GIAFRM O=C([O-])[C@H](CCc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2 ZINC000013606161 210072212 /nfs/dbraw/zinc/07/22/12/210072212.db2.gz UZOBICOUXZOJEI-GOSISDBHSA-N -1 0 388.419 4.034 1 0 GIAFRM O=C([O-])[C@H]1C[C@H](N2Cc3ccccc3NC2=O)c2c(Cl)cc(Cl)cc2N1 ZINC000013455368 210061243 /nfs/dbraw/zinc/06/12/43/210061243.db2.gz CQWYXNOVMPOVBX-CABCVRRESA-N -1 0 392.242 4.351 1 0 GIAFRM O=C([O-])c1ccc2c(c1)/C(=C/Cn1c(=O)[nH]c3ccccc31)c1ccccc1CO2 ZINC000100641960 211389432 /nfs/dbraw/zinc/38/94/32/211389432.db2.gz CRUUOXDOAAENSX-WOJGMQOQSA-N -1 0 398.418 4.464 1 0 GIAFRM COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1cccc(C(F)(F)F)c1 ZINC000095585370 211281194 /nfs/dbraw/zinc/28/11/94/211281194.db2.gz LICWDFZKJBXXGY-UHFFFAOYSA-N -1 0 391.345 4.293 1 0 GIAFRM O=C([O-])c1ccc2c(c1)/C(=C(\c1nc3ccccc3[nH]1)c1ccccc1)C(=O)N2 ZINC000084739141 211174082 /nfs/dbraw/zinc/17/40/82/211174082.db2.gz KMXYTUMWDQTWTG-FMQUCBEESA-N -1 0 381.391 4.172 1 0 GIAFRM O=C([O-])Cn1c2ccc(Cl)cc2c2c1C(=S)N(Cc1ccccc1)CC2 ZINC000082156806 211164481 /nfs/dbraw/zinc/16/44/81/211164481.db2.gz ITDKTVUYOKIPFE-UHFFFAOYSA-N -1 0 384.888 4.113 1 0 GIAFRM O=C([O-])[C@@H]1CSc2c(C3CC3)c(COc3cccc4ccccc43)cc(=O)n21 ZINC000071318942 211045105 /nfs/dbraw/zinc/04/51/05/211045105.db2.gz IVSRRHQXGBPNST-KRWDZBQOSA-N -1 0 393.464 4.189 1 0 GIAFRM COc1ccc(-c2ccn([C@@H](C)CC(=O)[O-])c2-c2ccc(C(N)=O)cc2C)cc1 ZINC000071295747 211044084 /nfs/dbraw/zinc/04/40/84/211044084.db2.gz NWSMHPOVHBUYOS-HNNXBMFYSA-N -1 0 392.455 4.274 1 0 GIAFRM COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3[C@H](C)C(=O)[O-])cc2)cc1 ZINC000045321349 210822660 /nfs/dbraw/zinc/82/26/60/210822660.db2.gz XORCBTCEBZUVES-HNNXBMFYSA-N -1 0 396.464 4.383 1 0 GIAFRM CCc1c(C)[nH]c(=O)c(NC(=O)CCCC(=O)[O-])c1Cc1cc(C)cc(C)c1 ZINC000029565493 210548529 /nfs/dbraw/zinc/54/85/29/210548529.db2.gz JTASUSQLUYKDJA-UHFFFAOYSA-N -1 0 384.476 4.059 1 0 GIAFRM CC(C)Cc1c(C(=O)[O-])c(C(F)F)nc(C(F)(F)F)c1C1=NCCS1 ZINC000013827923 210094638 /nfs/dbraw/zinc/09/46/38/210094638.db2.gz QPTHDQGQQNHRED-UHFFFAOYSA-N -1 0 382.354 4.428 1 0 GIAFRM Nc1ccccc1NC(=O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21 ZINC000013761278 210090027 /nfs/dbraw/zinc/09/00/27/210090027.db2.gz CHLTYDDLORXARY-AATRIKPKSA-N -1 0 390.226 4.407 1 0 GIAFRM Cc1cccc2c1C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2 ZINC000013731542 210086077 /nfs/dbraw/zinc/08/60/77/210086077.db2.gz VNRNPNJJEINOAI-QFIPXVFZSA-N -1 0 385.463 4.165 1 0 GIAFRM O=C([O-])C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013634632 210074381 /nfs/dbraw/zinc/07/43/81/210074381.db2.gz RBHZUPHSSLTKON-IERDGZPVSA-N -1 0 396.464 4.409 3 0 GIAFRM CC(C)(Oc1ccc(CNC(=O)c2cc(Cl)cc(Cl)c2)cc1)C(=O)[O-] ZINC000013649327 210075672 /nfs/dbraw/zinc/07/56/72/210075672.db2.gz VDODZNGFOUDNJK-UHFFFAOYSA-N -1 0 382.243 4.165 1 0 GIAFRM Cc1c(N2CCc3ccccc3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 ZINC000013605026 210072486 /nfs/dbraw/zinc/07/24/86/210072486.db2.gz RPTNNMGTZBVSGS-UHFFFAOYSA-N -1 0 392.430 4.045 1 0 GIAFRM O=C([O-])c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(CCO)n1 ZINC000013534756 210064842 /nfs/dbraw/zinc/06/48/42/210064842.db2.gz LDQUUHYSEIMRAJ-UHFFFAOYSA-N -1 0 377.227 4.214 1 0 GIAFRM O=C([O-])[C@H]1C[C@H](CC(=O)Nc2ccccc2)c2c(Cl)cc(Cl)cc2N1 ZINC000013455350 210060359 /nfs/dbraw/zinc/06/03/59/210060359.db2.gz OYIWRENTXLJIPF-MEBBXXQBSA-N -1 0 379.243 4.375 1 0 GIAFRM COc1cc(=O)c2c([O-])c(CC=C(C)C)c(-c3cc(O)c(OC)cc3O)oc-2c1 ZINC000014648312 291138157 /nfs/dbraw/zinc/13/81/57/291138157.db2.gz YIGFIYUYIAFKOH-UHFFFAOYSA-N -1 0 398.411 4.103 1 0 biogenic,in-vitro GIAFRM O=C([O-])c1ccc2c(c1)/C(=C/Cn1cnc3ncccc31)c1ccccc1CO2 ZINC000100040367 211382703 /nfs/dbraw/zinc/38/27/03/211382703.db2.gz DUYKMRMSRGYNJF-GIJQJNRQSA-N -1 0 383.407 4.154 1 0 GIAFRM Cc1ccc2c(c1)c1c(n2CC(=O)[O-])CCN(C(=O)c2cccc3ccccc32)C1 ZINC000096271034 211328565 /nfs/dbraw/zinc/32/85/65/211328565.db2.gz GEZZLXQCQXBMNF-UHFFFAOYSA-N -1 0 398.462 4.386 1 0 GIAFRM Cc1c(Cc2c[n-]n3c2nc(-c2ccncc2)cc3=O)cccc1C(F)(F)F ZINC000095582729 211280249 /nfs/dbraw/zinc/28/02/49/211280249.db2.gz SMLGFRBFJIQCQT-UHFFFAOYSA-N -1 0 384.361 4.415 1 0 GIAFRM O=C(Nc1c(=O)[nH][n-]c1-c1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000095564998 211277542 /nfs/dbraw/zinc/27/75/42/211277542.db2.gz IDILLEBJDTZATL-UHFFFAOYSA-N -1 0 392.640 4.451 3 0 GIAFRM CC(C)c1c2n(c(=O)cc1Cc1cccc3ccccc31)[C@H](C(=O)[O-])CS2 ZINC000084707054 211174024 /nfs/dbraw/zinc/17/40/24/211174024.db2.gz VLLLMEJFASALIE-SFHVURJKSA-N -1 0 379.481 4.447 1 0 GIAFRM O=C([O-])Cn1c2ccccc2nc1SCc1cccc(Br)c1 ZINC000084654807 211172648 /nfs/dbraw/zinc/17/26/48/211172648.db2.gz NXXSQMKZILJIRG-UHFFFAOYSA-N -1 0 377.263 4.176 1 0 GIAFRM Cc1cccc(CCc2cc(=O)n3c(c2-c2ccccc2)SC[C@H]3C(=O)[O-])c1 ZINC000084652048 211172459 /nfs/dbraw/zinc/17/24/59/211172459.db2.gz KMAZRACKVVROFD-IBGZPJMESA-N -1 0 391.492 4.340 1 0 GIAFRM Nc1c(-c2nc3cc(C(=O)[O-])ccc3[nH]2)sc(=S)n1Cc1ccccc1 ZINC000053295378 210873092 /nfs/dbraw/zinc/87/30/92/210873092.db2.gz DNFGRSDWZLVVLV-UHFFFAOYSA-N -1 0 382.470 4.151 1 0 GIAFRM CC(C)C[C@H](NC(=O)N(C(=O)c1cc2ccccc2[nH]1)c1ccccc1)C(=O)[O-] ZINC000040896255 210798208 /nfs/dbraw/zinc/79/82/08/210798208.db2.gz MUQTXBOSNNMHTI-IBGZPJMESA-N -1 0 393.443 4.024 1 0 GIAFRM C[C@]1(c2ccccc2)Cc2c3c(c(Cl)c(Cl)c2C1=O)O[C@H](C(=O)[O-])C3 ZINC000028002615 221664968 /nfs/dbraw/zinc/66/49/68/221664968.db2.gz VAIJWKARKIGGET-HXPMCKFVSA-N -1 0 377.223 4.078 1 0 GIAFRM CC(C)O[C@H](Cc1ccc(OCc2noc(C3CCCCC3)n2)cc1)C(=O)[O-] ZINC000026475355 581097795 /nfs/dbraw/zinc/09/77/95/581097795.db2.gz QPPODAOWFXCUGL-GOSISDBHSA-N -1 0 388.464 4.117 1 0 GIAFRM COc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(C)c(O)c1CC=C(C)C ZINC000095914470 291137309 /nfs/dbraw/zinc/13/73/09/291137309.db2.gz RUZILUVYYREOBK-UHFFFAOYSA-N -1 0 382.412 4.403 1 0 biogenic,in-vitro GIAFRM COc1cc(OC)c(-c2oc3cc([O-])cc(O)c3c(=O)c2CC=C(C)C)cc1O ZINC000014648310 291138114 /nfs/dbraw/zinc/13/81/14/291138114.db2.gz BSOHKHJORVDTBW-UHFFFAOYSA-N -1 0 398.411 4.103 1 0 biogenic,in-vitro GIAFRM COc1cccc(CN2C(=O)c3ccccc3[C@@H](C(=O)[O-])[C@@H]2c2ccsc2)c1 ZINC000007007240 220983690 /nfs/dbraw/zinc/98/36/90/220983690.db2.gz HVZHRGIRHPMNOQ-UXHICEINSA-N -1 0 393.464 4.322 1 0 GIAFRM CCCCOC1=C(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC)cc21 ZINC000013473361 221269114 /nfs/dbraw/zinc/26/91/14/221269114.db2.gz JAPVZQKCROHIIT-HXUWFJFHSA-N -1 0 398.411 4.170 1 0 GIAFRM O=C([O-])c1cn2c3c(cc(F)c(Cl)c3S[C@H](c3cccc(F)c3)C2)c1=O ZINC000027098789 221649690 /nfs/dbraw/zinc/64/96/90/221649690.db2.gz TZQWTQRYKXKDEW-ZDUSSCGKSA-N -1 0 393.798 4.478 1 0 GIAFRM C[C@@H](NC(=O)Cc1ccc(C(=O)[O-])cc1)c1ccccc1N1CCCC[C@@H]1C ZINC000027563338 221655596 /nfs/dbraw/zinc/65/55/96/221655596.db2.gz VRGPFBVTIGOXNH-DLBZAZTESA-N -1 0 380.488 4.184 1 0 GIAFRM COc1c(-c2ccnc(C)c2)ccc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000035090264 221813321 /nfs/dbraw/zinc/81/33/21/221813321.db2.gz HLRJZTZOCLOTAZ-UHFFFAOYSA-N -1 0 379.441 4.031 1 0 GIAFRM COc1cc2c(c([O-])c1Cc1ccccc1O)C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000071331901 222182082 /nfs/dbraw/zinc/18/20/82/222182082.db2.gz SCYWNQTZQMNLGR-LJQANCHMSA-N -1 0 392.407 4.109 1 0 GIAFRM C[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@]1(Cc1ccccc1)C(=O)[O-] ZINC000072116950 222207366 /nfs/dbraw/zinc/20/73/66/222207366.db2.gz LMGNJGNATLEIBX-CJAUYULYSA-N -1 0 385.463 4.398 1 0 GIAFRM COc1cccc(CN2C(=O)c3ccccc3[C@@H](C(=O)[O-])[C@H]2c2ccsc2)c1 ZINC000007007239 220983558 /nfs/dbraw/zinc/98/35/58/220983558.db2.gz HVZHRGIRHPMNOQ-WOJBJXKFSA-N -1 0 393.464 4.322 1 0 GIAFRM O=S(=O)([N-]c1ccccc1OCc1ccc2ccccc2n1)C(F)(F)F ZINC000040631805 221926964 /nfs/dbraw/zinc/92/69/64/221926964.db2.gz GOMIGKYJOVUUSR-UHFFFAOYSA-N -1 0 382.363 4.075 1 0 GIAFRM O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1 ZINC000087613217 222327685 /nfs/dbraw/zinc/32/76/85/222327685.db2.gz NCXZWZMYZVWHNN-UHFFFAOYSA-N -1 0 385.221 4.425 1 0 in-vitro GIAFRM COc1ccc(-c2c3[n-]cnc(=O)c3sc2-c2ccc(F)cc2)cc1OC ZINC000084669441 222319652 /nfs/dbraw/zinc/31/96/52/222319652.db2.gz ZWXSAHCDNQDWKN-UHFFFAOYSA-N -1 0 382.416 4.475 1 0 GIAFRM O=C([O-])c1cc2ccc(OCc3ccccc3)cc2n(Cc2ccccc2)c1=O ZINC000096286382 222409463 /nfs/dbraw/zinc/40/94/63/222409463.db2.gz QRNBZBJKAIEJAD-UHFFFAOYSA-N -1 0 385.419 4.327 1 0 GIAFRM CN(CCCC(=O)[O-])C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1 ZINC000169333676 222535217 /nfs/dbraw/zinc/53/52/17/222535217.db2.gz SNMRYJRTJKEPTQ-UHFFFAOYSA-N -1 0 390.439 4.029 1 0 GIAFRM C/C(=C\CC/C(C)=C/Cc1cc(C(=O)[O-])ccc1O)CC[C@H](O)C(C)(C)O ZINC000014511586 212116880 /nfs/dbraw/zinc/11/68/80/212116880.db2.gz YYGRLLZNBMWBAX-KEADJRCVSA-N -1 0 376.493 4.218 1 0 GIAFRM O=C([O-])Cn1cc(Cc2nc3c(s2)c(F)cc(F)c3F)c2ccc(F)cc21 ZINC000011536153 221117479 /nfs/dbraw/zinc/11/74/79/221117479.db2.gz YAKLHRCDDYEKID-UHFFFAOYSA-N -1 0 394.349 4.483 1 0 GIAFRM COc1cc(NC(=O)c2cccc(Oc3ccccc3)c2)c(C(=O)[O-])cc1OC ZINC000013168650 221263388 /nfs/dbraw/zinc/26/33/88/221263388.db2.gz DDQFNORCACZLLS-UHFFFAOYSA-N -1 0 393.395 4.447 1 0 GIAFRM CCOC1=C(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000013473433 221269341 /nfs/dbraw/zinc/26/93/41/221269341.db2.gz JUKZVYAZPQISFD-HXUWFJFHSA-N -1 0 398.411 4.168 1 0 GIAFRM CCCCCCNS(=O)(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C ZINC000013747387 221287560 /nfs/dbraw/zinc/28/75/60/221287560.db2.gz IYVPSRFATUKXLE-UHFFFAOYSA-N -1 0 383.558 4.470 1 0 GIAFRM O=C([O-])c1ccc(O)c2ncc(N3CCCC[C@H]3CCc3ccccn3)cc12 ZINC000169340467 136197191 /nfs/dbraw/zinc/19/71/91/136197191.db2.gz MHUSDGUNSHWROY-INIZCTEOSA-N -1 0 377.444 4.025 1 0 GIAFRM COc1ccc(-c2cc3c(cc2F)c(=O)c2c([O-])nsc2n3C2CC2)cc1 ZINC000028572043 221681811 /nfs/dbraw/zinc/68/18/11/221681811.db2.gz ZHNKEMCNFZELJQ-UHFFFAOYSA-N -1 0 382.416 4.466 1 0 GIAFRM CC(C)(C)CNC(=O)c1ccc2c(c1)Cc1c(-c3ccc(C(=O)[O-])cc3)n[nH]c1-2 ZINC000028714077 221682658 /nfs/dbraw/zinc/68/26/58/221682658.db2.gz IUNJWMVMZRHEDL-UHFFFAOYSA-N -1 0 389.455 4.122 1 0 GIAFRM COc1cc(C(=O)[O-])ccc1Cn1ccc2ccc(NC(=O)NC(C)(C)C)cc21 ZINC000029479127 221693635 /nfs/dbraw/zinc/69/36/35/221693635.db2.gz TUWYCYWXYVTGMA-UHFFFAOYSA-N -1 0 395.459 4.316 1 0 GIAFRM CC(C)n1cc(C(=O)[O-])c(=O)c2c(O)c(Cc3cccc(Cl)c3F)ccc21 ZINC000072106625 222205713 /nfs/dbraw/zinc/20/57/13/222205713.db2.gz QUXCPHQQUMZNEX-UHFFFAOYSA-N -1 0 389.810 4.370 1 0 GIAFRM O=C([O-])c1cc(=O)c2cc(F)cc(NC(=O)c3ccc(Cl)cc3Cl)c2o1 ZINC000096271889 222407963 /nfs/dbraw/zinc/40/79/63/222407963.db2.gz KBMRILYJLACQHU-UHFFFAOYSA-N -1 0 396.157 4.189 1 0 GIAFRM COC(=O)c1ccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1 ZINC000005065056 570427807 /nfs/dbraw/zinc/42/78/07/570427807.db2.gz VLCQZNCIDLUVOZ-OGIZJXODSA-N -1 0 377.440 4.468 1 0 GIAFRM COc1cc2oc(Oc3ccc(O)cc3O)cc([O-])c-2c(=O)c1CC=C(C)C ZINC000095911748 291138575 /nfs/dbraw/zinc/13/85/75/291138575.db2.gz CIWJENLWOBLTHL-UHFFFAOYSA-N -1 0 384.384 4.219 1 0 biogenic,in-vitro GIAFRM CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c([O-])c2c([C@@H](O)CC)cc(=O)oc12 ZINC000014586063 212117595 /nfs/dbraw/zinc/11/75/95/212117595.db2.gz LVYGPLHUPURZDF-DOMZBBRYSA-N -1 0 388.460 4.385 1 0 GIAFRM COc1c([C@@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2C=O)c1C(=O)[O-] ZINC000014721421 212117108 /nfs/dbraw/zinc/11/71/08/212117108.db2.gz BMVVUSNXBMJARY-HNNXBMFYSA-N -1 0 388.416 4.092 1 0 GIAFRM Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(-c3ccno3)cc2)c1C ZINC000013437978 221267628 /nfs/dbraw/zinc/26/76/28/221267628.db2.gz YBRONYXWWAUIFR-UHFFFAOYSA-N -1 0 395.440 4.414 1 0 GIAFRM CC(C)Oc1ccc2c(c1)C(Cl)=C(C(=O)[O-])[C@H](c1ccc3c(c1)OCO3)O2 ZINC000013473469 221268709 /nfs/dbraw/zinc/26/87/09/221268709.db2.gz FSPZCXDXOYLYCH-IBGZPJMESA-N -1 0 388.803 4.371 1 0 GIAFRM Cc1ccccc1NC(=O)N[C@H]1C[C@H](C(=O)[O-])Nc2cc(Cl)cc(Cl)c21 ZINC000013455321 221269314 /nfs/dbraw/zinc/26/93/14/221269314.db2.gz MXZXYWSVCUQROY-LSDHHAIUSA-N -1 0 394.258 4.433 1 0 GIAFRM O=C([O-])[C@H](Cc1cccc2ccccc21)NC(=O)c1ccccc1Br ZINC000013488297 221270712 /nfs/dbraw/zinc/27/07/12/221270712.db2.gz STJHKVDBCPTSKW-SFHVURJKSA-N -1 0 398.256 4.028 1 0 GIAFRM CC(=O)N[C@H](c1nc(-c2cccc(C(=O)[O-])c2)cs1)c1ccc(F)c(F)c1 ZINC000061926411 222064182 /nfs/dbraw/zinc/06/41/82/222064182.db2.gz GAPRQIKDVHSYKU-KRWDZBQOSA-N -1 0 388.395 4.012 3 0 GIAFRM O=C(Nc1ccccc1S(=O)(=O)c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000095593820 222357762 /nfs/dbraw/zinc/35/77/62/222357762.db2.gz BQAMHLDPRBDRJF-UHFFFAOYSA-N -1 0 387.844 4.131 1 0 GIAFRM O=C([O-])[C@@H]1[C@@H](Cc2c[nH]c3ccccc23)CCN1C(=O)c1ccc2ccccc2c1 ZINC000103255426 222494184 /nfs/dbraw/zinc/49/41/84/222494184.db2.gz KJXIJMCTHOJNEM-JPYJTQIMSA-N -1 0 398.462 4.479 1 0 GIAFRM O=C([O-])[C@@H](CCc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2 ZINC000013606159 221277239 /nfs/dbraw/zinc/27/72/39/221277239.db2.gz UZOBICOUXZOJEI-SFHVURJKSA-N -1 0 388.419 4.034 1 0 GIAFRM O=C([O-])[C@@H](Cc1cccc2ccccc21)NC(=O)c1ccccc1Br ZINC000013488282 221270328 /nfs/dbraw/zinc/27/03/28/221270328.db2.gz STJHKVDBCPTSKW-GOSISDBHSA-N -1 0 398.256 4.028 1 0 GIAFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ncccc2C(=O)[O-])cc1 ZINC000013560845 221273093 /nfs/dbraw/zinc/27/30/93/221273093.db2.gz WNOVNRNMKSZCHV-UHFFFAOYSA-N -1 0 386.455 4.419 1 0 GIAFRM COc1c([C@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2C=O)c1C(=O)[O-] ZINC000014721423 221315012 /nfs/dbraw/zinc/31/50/12/221315012.db2.gz BMVVUSNXBMJARY-OAHLLOKOSA-N -1 0 388.416 4.092 1 0 GIAFRM CCc1cccc([C@H](C)CC)c1NC(=O)CC1=S([O-])c2ccccc2NC1=O ZINC000016957318 221374377 /nfs/dbraw/zinc/37/43/77/221374377.db2.gz KVDDCNDTBYRYTC-SCVXQASVSA-N -1 0 398.528 4.220 1 0 GIAFRM O=C([O-])c1ccc(O)c2ncc(N3CCCC[C@@H]3CCc3ccccn3)cc12 ZINC000169340465 136197086 /nfs/dbraw/zinc/19/70/86/136197086.db2.gz MHUSDGUNSHWROY-MRXNPFEDSA-N -1 0 377.444 4.025 1 0 GIAFRM CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C/CCCC(=O)[O-])CCC1 ZINC000026169467 221637374 /nfs/dbraw/zinc/63/73/74/221637374.db2.gz HJVBXPOYFHMZAS-GHQPJZDFSA-N -1 0 392.536 4.031 1 0 GIAFRM COc1cc(-c2nc(C(=O)[O-])cc3c4ccccc4n(C)c32)cc(OC)c1OC ZINC000040423105 221923253 /nfs/dbraw/zinc/92/32/53/221923253.db2.gz NCVUTLXUDQIUQG-UHFFFAOYSA-N -1 0 392.411 4.118 1 0 GIAFRM O=C([O-])c1cccc(-c2csc([C@@](O)(c3ccccc3)C(F)(F)F)n2)c1 ZINC000061907311 222062548 /nfs/dbraw/zinc/06/25/48/222062548.db2.gz XXAZZTJZQZXIQS-KRWDZBQOSA-N -1 0 379.359 4.307 3 0 GIAFRM O=S(=O)([N-]c1ccc2cccnc2c1O)c1ccc(-c2ccccc2)cc1 ZINC000066103264 222137942 /nfs/dbraw/zinc/13/79/42/222137942.db2.gz MMPMIOYHRSNFRM-UHFFFAOYSA-N -1 0 376.437 4.408 1 0 GIAFRM Cc1cccc2scc(Cn3c4ccccc4n(CCCC(=O)[O-])c3=O)c21 ZINC000072178162 222217119 /nfs/dbraw/zinc/21/71/19/222217119.db2.gz WYBNXPWKJQJMLG-UHFFFAOYSA-N -1 0 380.469 4.239 1 0 in-vitro GIAFRM CC(C)CCn1c2ccccc2nc1CN1c2ccccc2[C@@H](CC(=O)[O-])C1=O ZINC000084375197 222315883 /nfs/dbraw/zinc/31/58/83/222315883.db2.gz OPEBRRKJBKZXRL-QGZVFWFLSA-N -1 0 391.471 4.188 1 0 GIAFRM CN(C)c1cc(C(=O)[O-])cc(OCc2ccccc2)c1C(=O)c1ccccc1 ZINC000169343319 222536057 /nfs/dbraw/zinc/53/60/57/222536057.db2.gz OLBDMNNJRRMHTR-UHFFFAOYSA-N -1 0 375.424 4.261 1 0 GIAFRM C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253986339 222743794 /nfs/dbraw/zinc/74/37/94/222743794.db2.gz DGABKXLVXPYZII-CLVCILRJSA-N -1 0 392.580 4.478 3 0 GIAFRM CC1CCN(C(=O)c2ccc3c(c2)nc2c(c3SCC(=O)[O-])CCCC2)CC1 ZINC000006736938 220956267 /nfs/dbraw/zinc/95/62/67/220956267.db2.gz AXLKDSAZRHHSNN-UHFFFAOYSA-N -1 0 398.528 4.162 1 0 GIAFRM CC(=O)[N-]S(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1 ZINC000013477362 221268896 /nfs/dbraw/zinc/26/88/96/221268896.db2.gz QJXSTPCPFJGXDQ-UHFFFAOYSA-N -1 0 390.464 4.327 1 0 GIAFRM CN(C(=O)N[C@H]1C[C@H](C(=O)[O-])Nc2cc(Cl)cc(Cl)c21)c1ccccc1 ZINC000013455302 221269320 /nfs/dbraw/zinc/26/93/20/221269320.db2.gz VWMLIPRIVKIQAE-LSDHHAIUSA-N -1 0 394.258 4.149 1 0 GIAFRM O=C(Nc1ccccc1)Nc1ccc2c(c1)n(O)c([O-])c2C(=O)c1ccccc1 ZINC000018192135 221388460 /nfs/dbraw/zinc/38/84/60/221388460.db2.gz NCXUMVDNZWMXMO-UHFFFAOYSA-N -1 0 387.395 4.459 1 0 GIAFRM O=C([O-])c1cc(F)ccc1-c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O ZINC000029478139 221694622 /nfs/dbraw/zinc/69/46/22/221694622.db2.gz ZSEGSAMJKNPAIJ-KSFYIVLOSA-N -1 0 378.399 4.476 1 0 GIAFRM O=C([O-])c1cccc(-c2csc([C@](O)(c3ccccc3)C(F)(F)F)n2)c1 ZINC000061907310 222062236 /nfs/dbraw/zinc/06/22/36/222062236.db2.gz XXAZZTJZQZXIQS-QGZVFWFLSA-N -1 0 379.359 4.307 3 0 GIAFRM Cc1ccc(/C=C/c2ccc(/C=C3\SC(=O)N(CC(=O)[O-])C3=O)cc2)cc1 ZINC000072175123 222216611 /nfs/dbraw/zinc/21/66/11/222216611.db2.gz ODQUCWBIUHENKK-CMPYXSCOSA-N -1 0 379.437 4.286 1 0 GIAFRM COc1ccc(-c2cc(=O)n3[n-]c(C(F)(F)F)c(-c4ccccc4)c3n2)cc1 ZINC000101404861 222471596 /nfs/dbraw/zinc/47/15/96/222471596.db2.gz OWULANHXEZOICN-UHFFFAOYSA-N -1 0 385.345 4.384 1 0 GIAFRM CCCCSc1cc(C(=O)[O-])cc(S(C)(=O)=O)c1Oc1ccccc1 ZINC000169341359 222535958 /nfs/dbraw/zinc/53/59/58/222535958.db2.gz XZCAEHORJLTXFO-UHFFFAOYSA-N -1 0 380.487 4.473 1 0 GIAFRM C[C@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000085551933 574416643 /nfs/dbraw/zinc/41/66/43/574416643.db2.gz RUDATBOHQWOJDD-JLXCKZAHSA-N -1 0 392.580 4.478 1 0 endogenous,in-man GIAFRM Cc1c(C(=O)c2ccccc2)cn2ncnc(Nc3cc(C(=O)[O-])ccc3C)c12 ZINC000003819147 220667662 /nfs/dbraw/zinc/66/76/62/220667662.db2.gz KIMDKFOBPWJXPJ-UHFFFAOYSA-N -1 0 386.411 4.019 1 0 GIAFRM O=C([O-])c1[nH]c2ccc(Cl)cc2c1CC(=O)Nc1ccc(F)c(Cl)c1 ZINC000004920242 220792356 /nfs/dbraw/zinc/79/23/56/220792356.db2.gz WRFFHOYTUATHRH-UHFFFAOYSA-N -1 0 381.190 4.493 1 0 GIAFRM O=C([O-])[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1CCCCC1 ZINC000013738982 221287566 /nfs/dbraw/zinc/28/75/66/221287566.db2.gz FURCQFVZVJNZAB-ZSTXGWIISA-N -1 0 389.495 4.291 1 0 GIAFRM CCCCc1ccnc(NC(=O)C2(C[C@H](CCOC)C(=O)[O-])CCCC2)c1 ZINC000028642407 221682176 /nfs/dbraw/zinc/68/21/76/221682176.db2.gz LZQQBLZDXZIRRO-KRWDZBQOSA-N -1 0 376.497 4.051 1 0 GIAFRM O=c1cc(-c2ccc(OCc3ccc(Cl)nc3)cc2)oc2cc([O-])cc(O)c12 ZINC000053298508 222009272 /nfs/dbraw/zinc/00/92/72/222009272.db2.gz XUEQPCVMPXPGHK-UHFFFAOYSA-N -1 0 395.798 4.499 1 0 GIAFRM CC(=O)N[C@@H](c1nc(-c2cccc(C(=O)[O-])c2)cs1)c1ccc(F)c(F)c1 ZINC000061926412 222064101 /nfs/dbraw/zinc/06/41/01/222064101.db2.gz GAPRQIKDVHSYKU-QGZVFWFLSA-N -1 0 388.395 4.012 3 0 GIAFRM O=C([O-])c1ccc2c(c1)/C(=C(/c1nc3ccccc3[nH]1)c1ccccc1)C(=O)N2 ZINC000084739143 222321657 /nfs/dbraw/zinc/32/16/57/222321657.db2.gz KMXYTUMWDQTWTG-VXPUYCOJSA-N -1 0 381.391 4.172 1 0 GIAFRM CS(=O)(=O)c1cc(C(=O)[O-])cc(NCc2ccccc2)c1Nc1ccccc1 ZINC000169341370 222535594 /nfs/dbraw/zinc/53/55/94/222535594.db2.gz WITPQGCVRQPKFH-UHFFFAOYSA-N -1 0 396.468 4.144 1 0 GIAFRM CC(C)Oc1ccc2c(c1)C(Cl)=C(C(=O)[O-])[C@@H](c1ccc3c(c1)OCO3)O2 ZINC000013473470 221269383 /nfs/dbraw/zinc/26/93/83/221269383.db2.gz FSPZCXDXOYLYCH-LJQANCHMSA-N -1 0 388.803 4.371 1 0 GIAFRM O=C([O-])[C@@H]1C[C@H](C(=O)OCc2ccccc2)c2c(Cl)cc(Cl)cc2N1 ZINC000013455199 221269524 /nfs/dbraw/zinc/26/95/24/221269524.db2.gz BOCRIMBCASJYAV-WFASDCNBSA-N -1 0 380.227 4.089 1 0 GIAFRM CCCCc1ccc2c(ccc(OC)c2C(F)(F)F)c1C(=O)N(C)CC(=O)[O-] ZINC000013823584 221290521 /nfs/dbraw/zinc/29/05/21/221290521.db2.gz MPMHPSNOOKYLPA-UHFFFAOYSA-N -1 0 397.393 4.366 1 0 GIAFRM Cc1ccc(S(=O)(=O)[N-]c2cc(Br)cc3cccnc32)cc1 ZINC000013815831 221290556 /nfs/dbraw/zinc/29/05/56/221290556.db2.gz KVMDVIGVTUVGRS-UHFFFAOYSA-N -1 0 377.263 4.107 1 0 GIAFRM CCCN(CCC)S(=O)(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C ZINC000013747385 221287204 /nfs/dbraw/zinc/28/72/04/221287204.db2.gz RBPVFOGDJGPWDZ-UHFFFAOYSA-N -1 0 383.558 4.422 1 0 GIAFRM C[C@H](Oc1ccc(Oc2cnc3ccc(Br)cc3n2)cc1)C(=O)[O-] ZINC000029475747 221693215 /nfs/dbraw/zinc/69/32/15/221693215.db2.gz BXUHTNAITYOGIM-JTQLQIEISA-N -1 0 389.205 4.037 1 0 GIAFRM O=C([O-])Cn1c2ccccc2nc1SCc1ccc(Br)cc1 ZINC000084654804 222319488 /nfs/dbraw/zinc/31/94/88/222319488.db2.gz VKZMILAGNPLFMV-UHFFFAOYSA-N -1 0 377.263 4.176 1 0 GIAFRM COc1ccc(Cn2[n-]c(COc3cc(Cl)cc(Cl)c3)cc2=O)cc1 ZINC000095552938 222354011 /nfs/dbraw/zinc/35/40/11/222354011.db2.gz OBSHCYGHNPUPRP-UHFFFAOYSA-N -1 0 379.243 4.119 1 0 GIAFRM