smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)c(O)c3)c(=O)[nH]c21 ZINC000013683966 563001119 /nfs/dbraw/zinc/00/11/19/563001119.db2.gz SYGXMTOEPUHDQA-UHFFFAOYSA-N 0 0 440.496 3.489 1 10 IGCFRN COc1ccc(N2CCN([C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4C)C3)CC2)cc1 ZINC000055089266 563142316 /nfs/dbraw/zinc/14/23/16/563142316.db2.gz JDTGLYGWKHGPRN-QFIPXVFZSA-N 0 0 443.613 3.287 3 10 IGCFRN Oc1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1O ZINC000064539310 563154986 /nfs/dbraw/zinc/15/49/86/563154986.db2.gz XGLLCMUCSWPKPD-UHFFFAOYSA-N 0 0 432.480 3.186 1 10 IGCFRN Cc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000073221298 563170623 /nfs/dbraw/zinc/17/06/23/563170623.db2.gz GERZTEWXMYZPMO-UHFFFAOYSA-N 0 0 445.512 3.463 1 10 IGCFRN Cc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000073223122 563170935 /nfs/dbraw/zinc/17/09/35/563170935.db2.gz BHIQGNHOQLOMNC-UHFFFAOYSA-N 0 0 445.512 3.463 1 10 IGCFRN [NH3+]CCCn1c2c(c3ccc(NC(=O)CCCCC(=O)[O-])cc3c1=O)C(=O)c1ccccc1-2 ZINC000095582336 563187882 /nfs/dbraw/zinc/18/78/82/563187882.db2.gz ZTZGSAQMOAXLHI-UHFFFAOYSA-N 0 0 447.491 3.145 1 10 IGCFRN Cc1ccc(N2C(=O)/C(=C3\SC(C(N)=O)=C(N)N3c3ccccc3)SC2=S)cc1 ZINC000005733354 562944536 /nfs/dbraw/zinc/94/45/36/562944536.db2.gz XLHNBAISIYQFLX-XDJHFCHBSA-N 0 0 440.575 3.395 1 10 IGCFRN CCOC(=O)N1CCC(N(Cc2cc(Br)ccc2O)C(=O)N(C)C)CC1 ZINC000040917903 563111689 /nfs/dbraw/zinc/11/16/89/563111689.db2.gz IYMHVCZZZVFVTN-UHFFFAOYSA-N 0 0 428.327 3.259 1 10 IGCFRN CN1c2ccccc2C(=O)N2[C@H](C(=O)N3CCSCC3)Cc3c4ccccc4[nH]c3[C@@H]12 ZINC000096940245 563200164 /nfs/dbraw/zinc/20/01/64/563200164.db2.gz MLPJNBADYKDSMC-UNMCSNQZSA-N 0 0 432.549 3.259 1 10 IGCFRN O=C(NCCCNC(=O)c1ccc2c(ccc(O)c2O)c1)c1ccc2c(ccc(O)c2O)c1 ZINC000001651541 562923848 /nfs/dbraw/zinc/92/38/48/562923848.db2.gz BQROATPHCLGYEJ-UHFFFAOYSA-N 0 0 446.459 3.365 1 10 IGCFRN CCc1ccc(S(=O)(=O)N2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000055284494 563142519 /nfs/dbraw/zinc/14/25/19/563142519.db2.gz PXPXXKFMPZHKPB-JOCHJYFZSA-N 0 0 443.613 3.233 3 10 IGCFRN Cc1ccc(S(=O)(=O)NCCn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1 ZINC000084710433 563177348 /nfs/dbraw/zinc/17/73/48/563177348.db2.gz ALSMIFCFEUMACX-UHFFFAOYSA-N 0 0 444.512 3.500 1 10 IGCFRN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(O)c(O)c2)C3=O)cc1 ZINC000095601788 563192986 /nfs/dbraw/zinc/19/29/86/563192986.db2.gz AJGBLFFSLGNZHK-UHFFFAOYSA-N 0 0 438.461 3.003 1 10 IGCFRN COc1ccnc2c1C(=O)c1c(-c3ccccc3NC(=O)C(F)(F)F)ccnc1C2=O ZINC000000590484 562918353 /nfs/dbraw/zinc/91/83/53/562918353.db2.gz KMIYUKZGJUWFHO-UHFFFAOYSA-N 0 0 427.338 3.428 1 10 IGCFRN O=C(Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1)c1cc(O)c(O)c(O)c1 ZINC000043080759 563118571 /nfs/dbraw/zinc/11/85/71/563118571.db2.gz BZZBCLLALATNIQ-UHFFFAOYSA-N 0 0 448.884 3.188 1 10 IGCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccco2)nc1 ZINC000043103783 563118621 /nfs/dbraw/zinc/11/86/21/563118621.db2.gz MXLMOGNTOCMUNX-IYBDPMFKSA-N 0 0 442.541 3.338 1 10 IGCFRN CN1c2ccccc2[C@H](CNC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2C1=O ZINC000045506451 563134926 /nfs/dbraw/zinc/13/49/26/563134926.db2.gz HKIDSMNVQATMCD-OAQYLSRUSA-N 0 0 431.467 3.094 1 10 IGCFRN Cc1cc(C(N)=O)ccc1-n1c(Cc2nn[nH]n2)ccc1-c1ccc(Br)cc1 ZINC000068201303 563161211 /nfs/dbraw/zinc/16/12/11/563161211.db2.gz QXFUCGFJJRTWSI-UHFFFAOYSA-N 0 0 437.301 3.418 1 10 IGCFRN COc1ccc2c(c1)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCn1ccnc1)C2=O ZINC000095597378 563191873 /nfs/dbraw/zinc/19/18/73/563191873.db2.gz PUGVZSJHSDLYIN-UHFFFAOYSA-N 0 0 430.420 3.417 1 10 IGCFRN CCC[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000012469598 520947354 /nfs/dbraw/zinc/94/73/54/520947354.db2.gz NKFNYMLSWOYBRB-KCXPTXFHSA-N 0 0 428.872 3.119 1 10 IGCFRN O=C(NCCCNC(=O)c1ccc2cc(O)c(O)cc2c1)c1ccc2cc(O)c(O)cc2c1 ZINC000001647698 562923703 /nfs/dbraw/zinc/92/37/03/562923703.db2.gz ALWHTIREUNWMMD-UHFFFAOYSA-N 0 0 446.459 3.365 1 10 IGCFRN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1)c1cc(O)c(O)c(O)c1 ZINC000043017238 563116972 /nfs/dbraw/zinc/11/69/72/563116972.db2.gz FTOBXSMPDATVNH-UHFFFAOYSA-N 0 0 436.392 3.135 1 10 IGCFRN CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc(O)c(O)c3)c(=O)[nH]c21 ZINC000013683970 563001146 /nfs/dbraw/zinc/00/11/46/563001146.db2.gz SKGUFJXEPKMCBZ-UHFFFAOYSA-N 0 0 426.469 3.447 1 10 IGCFRN CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)NC2CCCCC2)cc1 ZINC000013650000 562998995 /nfs/dbraw/zinc/99/89/95/562998995.db2.gz WXJDYMMHKRVPQQ-RIYZIHGNSA-N 0 0 430.526 3.385 1 10 IGCFRN CN(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000028957600 563070432 /nfs/dbraw/zinc/07/04/32/563070432.db2.gz DYQBXNPDSLWHJD-HXUWFJFHSA-N 0 0 435.977 3.266 1 10 IGCFRN CCOC(=O)c1ccc2c(c1)NC(=O)[C@@H](N1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000036201437 563092035 /nfs/dbraw/zinc/09/20/35/563092035.db2.gz SVKIQVIXDVLDMJ-NRFANRHFSA-N 0 0 427.526 3.064 3 10 IGCFRN CC(C)C[C@H](C(N)=O)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095555004 563181228 /nfs/dbraw/zinc/18/12/28/563181228.db2.gz VTMZJJQHLUJPNO-HXUWFJFHSA-N 0 0 437.993 3.497 1 10 IGCFRN COc1ccc(N(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029318635 563077737 /nfs/dbraw/zinc/07/77/37/563077737.db2.gz RUPZXEJUQDLOMB-UHFFFAOYSA-N 0 0 428.529 3.175 1 10 IGCFRN COc1ccc(N2CCN([C@@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3=O)CC2)cc1 ZINC000028569139 563058640 /nfs/dbraw/zinc/05/86/40/563058640.db2.gz QTIBVAHZQWKXJX-GOSISDBHSA-N 0 0 434.323 3.456 1 10 IGCFRN O=C(c1ccncc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)C[NH2+]CC2 ZINC000038799623 563098247 /nfs/dbraw/zinc/09/82/47/563098247.db2.gz ZFACXJFGUZPDGM-UHFFFAOYSA-N 0 0 427.913 3.413 1 10 IGCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCc2ccccn2)c1=O ZINC000043151015 563119075 /nfs/dbraw/zinc/11/90/75/563119075.db2.gz ZYHQEODROZFYKV-UHFFFAOYSA-N 0 0 446.511 3.296 1 10 IGCFRN CC(C)COC(=O)N1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 ZINC000040763398 563106440 /nfs/dbraw/zinc/10/64/40/563106440.db2.gz DLXGKADUCXXSNP-UHFFFAOYSA-N 0 0 430.461 3.032 1 10 IGCFRN CC(=O)Nc1cccc(-c2ccnc3c2C[C@H](C(=O)NCc2ccc(N(C)C)cc2)O3)c1 ZINC000061906758 563148640 /nfs/dbraw/zinc/14/86/40/563148640.db2.gz YTCQVRYCMYTESW-HSZRJFAPSA-N 0 0 430.508 3.393 3 10 IGCFRN CCCCNC(=O)c1c2ccc(Br)cn2c2c1C(=O)c1cccnc1C2=O ZINC000072118068 563163754 /nfs/dbraw/zinc/16/37/54/563163754.db2.gz ZZSCZWZRDJZCQB-UHFFFAOYSA-N 0 0 426.270 3.402 1 10 IGCFRN COc1cc(C(=O)Nc2ccc(-c3cc(O)c(O)c(OC)c3)cc2[N+](=O)[O-])cc(O)c1O ZINC000073200355 563170328 /nfs/dbraw/zinc/17/03/28/563170328.db2.gz KHCALIJLMYITCQ-UHFFFAOYSA-N 0 0 442.380 3.354 1 10 IGCFRN Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000073224102 563170941 /nfs/dbraw/zinc/17/09/41/563170941.db2.gz FZCWJSIRPYGSIE-UHFFFAOYSA-N 0 0 431.485 3.073 1 10 IGCFRN CN(C)c1ccnc2c1C(=O)c1c(-c3ccccc3NC(=O)C(F)(F)F)ccnc1C2=O ZINC000026977261 563038509 /nfs/dbraw/zinc/03/85/09/563038509.db2.gz SGLCYAHRUHJFMT-UHFFFAOYSA-N 0 0 440.381 3.486 1 10 IGCFRN O=C1c2ccccc2C(=O)c2c3nc(CCN4CCN(c5ccccn5)CC4)[nH]c3ccc21 ZINC000095586610 563189266 /nfs/dbraw/zinc/18/92/66/563189266.db2.gz ZQHBXMWLOZCKRF-UHFFFAOYSA-N 0 0 437.503 3.098 1 10 IGCFRN CC(=O)Nc1cccc(-c2ccnc3c2C[C@@H](C(=O)NCc2ccc(N(C)C)cc2)O3)c1 ZINC000061906759 563148639 /nfs/dbraw/zinc/14/86/39/563148639.db2.gz YTCQVRYCMYTESW-QHCPKHFHSA-N 0 0 430.508 3.393 3 10 IGCFRN CN1c2ccccc2[C@@H](CNC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2C1=O ZINC000045506453 563134898 /nfs/dbraw/zinc/13/48/98/563134898.db2.gz HKIDSMNVQATMCD-NRFANRHFSA-N 0 0 431.467 3.094 1 10 IGCFRN Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c(n[nH]c2-c2ccccc2)C4=NCC3)cc1 ZINC000013687159 563001210 /nfs/dbraw/zinc/00/12/10/563001210.db2.gz IKAVKWVQISADCZ-UHFFFAOYSA-N 0 0 442.500 3.362 1 10 IGCFRN COc1ccc2c(c(/C=C3\C(=O)NN=C3c3snnc3C)cn2C)c1Br ZINC000028954984 563070094 /nfs/dbraw/zinc/07/00/94/563070094.db2.gz YNRNVJNBIDFYIU-POHAHGRESA-N 0 0 432.303 3.027 1 10 IGCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NCc2ccccn2)c1=O ZINC000045260054 563127675 /nfs/dbraw/zinc/12/76/75/563127675.db2.gz NKMRAUNOTUPLIP-UHFFFAOYSA-N 0 0 446.511 3.296 1 10 IGCFRN CCc1ccc(S(=O)(=O)N2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000055284489 563142610 /nfs/dbraw/zinc/14/26/10/563142610.db2.gz PXPXXKFMPZHKPB-QFIPXVFZSA-N 0 0 443.613 3.233 3 10 IGCFRN Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000073223120 563170892 /nfs/dbraw/zinc/17/08/92/563170892.db2.gz GABHWWZRGKUDMT-UHFFFAOYSA-N 0 0 431.485 3.073 1 10 IGCFRN CCOC(=O)c1c(N)n(-c2ccc(Br)cc2)c2c1C(=O)c1cccnc1C2=O ZINC000040934548 563112476 /nfs/dbraw/zinc/11/24/76/563112476.db2.gz IJHVSNPYBFXACI-UHFFFAOYSA-N 0 0 440.253 3.169 1 10 IGCFRN Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)c1 ZINC000043062469 563117720 /nfs/dbraw/zinc/11/77/20/563117720.db2.gz VUQDCYLXXICKOQ-UHFFFAOYSA-N 0 0 428.466 3.473 1 10 IGCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1cccc2cccnc21 ZINC000095598610 563192268 /nfs/dbraw/zinc/19/22/68/563192268.db2.gz UHIPAVDVQCEWHZ-IYBDPMFKSA-N 0 0 426.542 3.231 1 10 IGCFRN CCOC(=O)c1c(N)n(-c2ccc(C(F)(F)F)cc2)c2c1C(=O)c1cccnc1C2=O ZINC000040414150 563102075 /nfs/dbraw/zinc/10/20/75/563102075.db2.gz LCQSIBVVIHSCEC-UHFFFAOYSA-N 0 0 429.354 3.425 1 10 IGCFRN CN1c2ccccc2C(=O)N2[C@@H](C(=O)N3CCSCC3)Cc3c4ccccc4[nH]c3[C@H]12 ZINC000096940246 563200151 /nfs/dbraw/zinc/20/01/51/563200151.db2.gz MLPJNBADYKDSMC-IFMALSPDSA-N 0 0 432.549 3.259 1 10 IGCFRN CCOC(=O)COc1ccc(C(=O)C(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl ZINC000028020920 563050110 /nfs/dbraw/zinc/05/01/10/563050110.db2.gz DWNGRFLWHHEYCS-UHFFFAOYSA-N 0 0 426.252 3.165 1 10 IGCFRN CC(C)(C)OC(=O)N1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 ZINC000033817227 563084697 /nfs/dbraw/zinc/08/46/97/563084697.db2.gz OEQOWFQUYKOPKD-UHFFFAOYSA-N 0 0 430.461 3.175 1 10 IGCFRN COc1cc2c3c(n(CCCCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000013652368 562999331 /nfs/dbraw/zinc/99/93/31/562999331.db2.gz FOLCVJGAUGDHAF-UHFFFAOYSA-N 0 0 437.448 3.121 1 10 IGCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cnco2)s1 ZINC000029125311 563074260 /nfs/dbraw/zinc/07/42/60/563074260.db2.gz ZDOJWYRRNNEKDS-OKILXGFUSA-N 0 0 448.570 3.399 1 10 IGCFRN COc1ccc(N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc54)nn3)CC2)cc1 ZINC000064510688 563154010 /nfs/dbraw/zinc/15/40/10/563154010.db2.gz KEKPAYMIDZZACY-UHFFFAOYSA-N 0 0 444.539 3.463 1 10 IGCFRN O=C1NC(=S)S[C@@H]1Cc1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2 ZINC000095564470 563183179 /nfs/dbraw/zinc/18/31/79/563183179.db2.gz TVGFNCNXPPOUII-MRXNPFEDSA-N 0 0 436.917 3.464 1 10 IGCFRN O=C(c1cccc2ccccc21)n1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 ZINC000095585485 563188949 /nfs/dbraw/zinc/18/89/49/563188949.db2.gz RWECERWMOSPKHW-UHFFFAOYSA-N 0 0 425.469 3.397 1 10 IGCFRN CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)c(O)c2)c(O)c(O)c1-c1ccc(O)cc1 ZINC000005808314 562944681 /nfs/dbraw/zinc/94/46/81/562944681.db2.gz ZJYMCBIUBPWIGC-UHFFFAOYSA-N 0 0 426.377 3.399 1 10 IGCFRN Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2n[nH]c(-c5ccccc5)c2C4=NCC3)cc1 ZINC000013687124 563001198 /nfs/dbraw/zinc/00/11/98/563001198.db2.gz WVXXRXIFFGAKDA-UHFFFAOYSA-N 0 0 442.500 3.362 1 10 IGCFRN O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000028528691 563057283 /nfs/dbraw/zinc/05/72/83/563057283.db2.gz TWNJSCSCRJSCJX-MKICQXMISA-N 0 0 440.496 3.028 1 10 IGCFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3cccc(O)c3)C2)c(O)c1 ZINC000040874818 563109367 /nfs/dbraw/zinc/10/93/67/563109367.db2.gz UTLHNKPTIYDOOB-OAQYLSRUSA-N 0 0 439.493 3.110 1 10 IGCFRN COc1ccc(N2CCN([C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4C)C3)CC2)cc1 ZINC000055089267 563142314 /nfs/dbraw/zinc/14/23/14/563142314.db2.gz JDTGLYGWKHGPRN-JOCHJYFZSA-N 0 0 443.613 3.287 3 10 IGCFRN Cc1ccc(CC(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1 ZINC000029405836 563079512 /nfs/dbraw/zinc/07/95/12/563079512.db2.gz XKGVRECBVLGQCO-ZJSXRUAMSA-N 0 0 438.432 3.354 1 10 IGCFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3cccc(O)c3)C2)c(O)c1 ZINC000040874816 563109365 /nfs/dbraw/zinc/10/93/65/563109365.db2.gz UTLHNKPTIYDOOB-NRFANRHFSA-N 0 0 439.493 3.110 1 10 IGCFRN CC(C)Oc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c43)CC2)cc1 ZINC000095601832 563192981 /nfs/dbraw/zinc/19/29/81/563192981.db2.gz BBAYVKUTQMCBTD-UHFFFAOYSA-N 0 0 425.558 3.481 1 10 IGCFRN CN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(Cc3ccccc3)n(Cc3cccc(O)c3O)c2C1=O ZINC000013763740 563005548 /nfs/dbraw/zinc/00/55/48/563005548.db2.gz RWPXLKNXJVXFKX-MSOLQXFVSA-N 0 0 443.507 3.116 1 10 IGCFRN O=C(Nc1ccccc1-c1ccnc2c1C(=O)c1c([N+](=O)[O-])ccnc1C2=O)C(F)(F)F ZINC000026991729 563038821 /nfs/dbraw/zinc/03/88/21/563038821.db2.gz RFSJCVJLNACMNQ-UHFFFAOYSA-N 0 0 442.309 3.328 1 10 IGCFRN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)C(N=[N+]=[N-])(N=[N+]=[N-])c1cc2ccccc2nc1-3 ZINC000040873938 563109276 /nfs/dbraw/zinc/10/92/76/563109276.db2.gz GLIYGLXBYJSKKM-IBGZPJMESA-N 0 0 430.384 3.311 1 10 IGCFRN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1 ZINC000043023410 563117293 /nfs/dbraw/zinc/11/72/93/563117293.db2.gz FXJPAIKRUKMPPJ-UHFFFAOYSA-N 0 0 444.465 3.255 1 10 IGCFRN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1C ZINC000043024693 563117360 /nfs/dbraw/zinc/11/73/60/563117360.db2.gz GMGHNZMCRJINGZ-UHFFFAOYSA-N 0 0 428.466 3.473 1 10 IGCFRN O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000001719701 562924518 /nfs/dbraw/zinc/92/45/18/562924518.db2.gz VUQNIQRUKLDVBB-IBGZPJMESA-N 0 0 436.420 3.091 1 10 IGCFRN Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)cc2)n1 ZINC000013527732 562991834 /nfs/dbraw/zinc/99/18/34/562991834.db2.gz RZAGKOXWYPQVIO-UHFFFAOYSA-N 0 0 447.520 3.330 1 10 IGCFRN CCCC[NH+]1CCN(Cc2c(=O)c(O)c([O-])c3c(O)cc(-c4ccc(O)cc4)oc2-3)CC1 ZINC000095563629 563182899 /nfs/dbraw/zinc/18/28/99/563182899.db2.gz SSMAFYAMAYEXLB-UHFFFAOYSA-N 0 0 440.496 3.200 1 10 IGCFRN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(S(N)(=O)=O)ccc32)cc1 ZINC000026840185 563037506 /nfs/dbraw/zinc/03/75/06/563037506.db2.gz ZFGRKZORRVLICS-UHFFFAOYSA-N 0 0 442.522 3.151 1 10 IGCFRN CCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2c1C(=O)C(=O)c1ccccc1-2 ZINC000027859099 563047436 /nfs/dbraw/zinc/04/74/36/563047436.db2.gz PBDLVMLXRJIHRH-UHFFFAOYSA-N 0 0 425.444 3.345 1 10 IGCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cnco2)cc1 ZINC000095598619 563192229 /nfs/dbraw/zinc/19/22/29/563192229.db2.gz MFWWMMTXUZBNQU-IYBDPMFKSA-N 0 0 442.541 3.338 1 10 IGCFRN CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4conc4Cl)CC3)c(F)c2)C(=O)O1 ZINC000027407334 563041789 /nfs/dbraw/zinc/04/17/89/563041789.db2.gz UUIPNSYGSJYSMT-HNNXBMFYSA-N 0 0 434.855 3.222 1 10 IGCFRN CCCCOC(=O)N1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 ZINC000040564748 563104694 /nfs/dbraw/zinc/10/46/94/563104694.db2.gz NUJNJFXIYKYAAH-UHFFFAOYSA-N 0 0 430.461 3.177 1 10 IGCFRN CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](C)(c4ccc(F)cc4F)O3)cc2)CC1 ZINC000040936229 563112754 /nfs/dbraw/zinc/11/27/54/563112754.db2.gz VVAHJSXAXRVBPR-NZQKXSOJSA-N 0 0 432.467 3.300 1 10 IGCFRN COc1c(O)c(O)c(CO)c2c1C=C[C@H]1[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)cc4)C[C@@H]3O[C@H]21 ZINC000085596372 291357212 /nfs/dbraw/zinc/35/72/12/291357212.db2.gz UOSYLNWKVWMOKR-OTUXYUNRSA-N 0 0 440.492 3.332 1 10 biogenic,in-vitro IGCFRN O=C(N[C@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000013761336 563005150 /nfs/dbraw/zinc/00/51/50/563005150.db2.gz VUQNIQRUKLDVBB-LJQANCHMSA-N 0 0 436.420 3.091 1 10 IGCFRN COc1cc(CCC(=O)C[C@H](O)CC2(c3ccc(O)c(O)c3)CCCC2)c(CO)cc1O ZINC000085626266 291357375 /nfs/dbraw/zinc/35/73/75/291357375.db2.gz OQOMDOQHOIQCMG-FQEVSTJZSA-N 0 0 444.524 3.459 1 10 biogenic,in-vitro IGCFRN O=C(CCc1ccccc1)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 ZINC000029398658 563079295 /nfs/dbraw/zinc/07/92/95/563079295.db2.gz CATOHSUUJJQTQN-ZJSXRUAMSA-N 0 0 438.432 3.435 1 10 IGCFRN COc1cc(O)c(C(C)=O)c(O)c1-c1c(C)cc(O)c2c1C(=O)c1cccc(O)c1C2=O ZINC000034651840 563086815 /nfs/dbraw/zinc/08/68/15/563086815.db2.gz YSWIJPRDSZZOMY-UHFFFAOYSA-N 0 0 434.400 3.471 1 10 IGCFRN CCOC(=O)c1ccc2c(c1)NC(=O)[C@H](N1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000036201434 563091983 /nfs/dbraw/zinc/09/19/83/563091983.db2.gz SVKIQVIXDVLDMJ-OAQYLSRUSA-N 0 0 427.526 3.064 3 10 IGCFRN O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(CN2CCOCC2)ccc1O ZINC000035242421 563089505 /nfs/dbraw/zinc/08/95/05/563089505.db2.gz QORGZAYCQAHENG-UHFFFAOYSA-N 0 0 435.402 3.108 1 10 IGCFRN CN(C)c1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000072170856 563164942 /nfs/dbraw/zinc/16/49/42/563164942.db2.gz BXDONTXTUCOTLG-UHFFFAOYSA-N 0 0 444.322 3.463 1 10 IGCFRN O=C1NC(=S)S[C@H]1Cc1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2 ZINC000095564471 563183192 /nfs/dbraw/zinc/18/31/92/563183192.db2.gz TVGFNCNXPPOUII-INIZCTEOSA-N 0 0 436.917 3.464 1 10 IGCFRN O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCNS(=O)(=O)c1ccccc1 ZINC000084706436 563176908 /nfs/dbraw/zinc/17/69/08/563176908.db2.gz AIRWHVICXNKETD-UHFFFAOYSA-N 0 0 430.485 3.191 1 10 IGCFRN