smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)OC ZINC000000658685 551514644 /nfs/dbraw/zinc/51/46/44/551514644.db2.gz CDZKBXSFWQEGID-NVNXTCNLSA-N 0 1 537.363 3.370 50 10 KGCAMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000000693780 551527737 /nfs/dbraw/zinc/52/77/37/551527737.db2.gz FMWVABSHXWRTLS-NTEUORMPSA-N 0 1 541.221 3.473 50 10 KGCAMN CC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000000805276 551543471 /nfs/dbraw/zinc/54/34/71/551543471.db2.gz RBBKXJMLIAXQCA-YBEGLDIGSA-N 0 1 548.724 3.296 50 10 KGCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(I)c1OC ZINC000001061365 551600847 /nfs/dbraw/zinc/60/08/47/551600847.db2.gz FGFNHERSUAKGJE-RIYZIHGNSA-N 0 1 508.337 3.448 50 10 KGCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000001189772 551621645 /nfs/dbraw/zinc/62/16/45/551621645.db2.gz RUBRKTIFLHKARB-UHFFFAOYSA-N 0 1 512.687 3.282 50 10 KGCAMN CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000001199242 551623045 /nfs/dbraw/zinc/62/30/45/551623045.db2.gz HZJRRNWTIUUASV-DHDCSXOGSA-N 0 1 507.337 3.361 50 10 KGCAMN COc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000001314921 551640327 /nfs/dbraw/zinc/64/03/27/551640327.db2.gz MDLCMGAWBHEXNK-HZHRSRAPSA-N 0 1 569.570 3.213 50 10 KGCAMN COc1ccc(CCN2C(=O)NC(=O)C(=Cc3[nH]c4ccccc4c3CCNC(C)=O)C2=O)cc1OC ZINC000001323212 551642249 /nfs/dbraw/zinc/64/22/49/551642249.db2.gz QNAODWWNBCKQRA-HKWRFOASSA-N 0 1 504.543 3.409 50 10 biogenic KGCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000002175504 551783195 /nfs/dbraw/zinc/78/31/95/551783195.db2.gz XIEWIAHDQUIKGM-RGVLZGJSSA-N 0 1 559.467 3.335 50 10 KGCAMN CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)NC2=S)cc1 ZINC000002175768 551783256 /nfs/dbraw/zinc/78/32/56/551783256.db2.gz BHQYJWXGZAONSE-HYARGMPZSA-N 0 1 508.625 3.135 50 10 KGCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000002276335 552086592 /nfs/dbraw/zinc/08/65/92/552086592.db2.gz MVYNCGYIGQPFFL-UYRXBGFRSA-N 0 1 515.522 3.462 50 10 KGCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000002277516 551805557 /nfs/dbraw/zinc/80/55/57/551805557.db2.gz GWRIBRVDYDKLGQ-BKUYFWCQSA-N 0 1 515.522 3.462 50 10 KGCAMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000002287565 552087815 /nfs/dbraw/zinc/08/78/15/552087815.db2.gz ISDXCABXGYHZSL-MTJSOVHGSA-N 0 1 515.522 3.462 50 10 KGCAMN CC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)[nH]c2ccccc21 ZINC000002429532 552117513 /nfs/dbraw/zinc/11/75/13/552117513.db2.gz PXSIKOFRONSQFB-PDGQHHTCSA-N 0 1 511.401 3.440 50 10 KGCAMN COc1ccc(C(=O)Oc2c(I)cc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1 ZINC000002801599 552194662 /nfs/dbraw/zinc/19/46/62/552194662.db2.gz DSOBGUATNRYRCQ-UHFFFAOYSA-N 0 1 522.251 3.117 50 10 KGCAMN O=C1NC(=O)C(=Cc2cc(I)cc(I)c2OCc2ccccc2)C(=O)N1 ZINC000004118856 552438910 /nfs/dbraw/zinc/43/89/10/552438910.db2.gz JSJOGIYEGGTVEG-UHFFFAOYSA-N 0 1 574.112 3.224 50 10 KGCAMN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(CCCN2CCN(c3ccc(OC)cc3)CC2)C1=S ZINC000004761862 552477977 /nfs/dbraw/zinc/47/79/77/552477977.db2.gz QAFWJAQXSMLLJO-VWLOTQADSA-N 0 1 539.702 3.062 50 10 KGCAMN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(CCCN2CCN(c3ccc(OC)cc3)CC2)C1=S ZINC000004761867 552477998 /nfs/dbraw/zinc/47/79/98/552477998.db2.gz QAFWJAQXSMLLJO-RUZDIDTESA-N 0 1 539.702 3.062 50 10 KGCAMN COc1ccc(N2CCN(CCCNC(=O)C3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)CC2)cc1 ZINC000004794099 552485885 /nfs/dbraw/zinc/48/58/85/552485885.db2.gz CHXCEMAIDUNHFR-UHFFFAOYSA-N 0 1 585.590 3.248 50 10 KGCAMN Cc1cc(Br)ccc1N1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)NC1=S ZINC000006144735 552547293 /nfs/dbraw/zinc/54/72/93/552547293.db2.gz KKNPFBNCGBUORF-MOSHPQCFSA-N 0 1 567.465 3.402 50 10 KGCAMN COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000006280496 552576343 /nfs/dbraw/zinc/57/63/43/552576343.db2.gz KFWIWFIIPNPCLU-YBFXNURJSA-N 0 1 511.003 3.197 50 10 KGCAMN CC[C@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000008101053 552984014 /nfs/dbraw/zinc/98/40/14/552984014.db2.gz USZYSDMBJDPRIF-KYDXIMIVSA-N 0 1 811.878 3.158 50 10 KGCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CNc1ccc(N2CCOCC2)c(Br)c1 ZINC000008450519 553058484 /nfs/dbraw/zinc/05/84/84/553058484.db2.gz NMTFTYVPFDGIKY-WYMLVPIESA-N 0 1 505.369 3.169 50 10 KGCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(CS(=O)(=O)c4ccc(OC)cc4)o3)CC2)cc1 ZINC000008814289 553151355 /nfs/dbraw/zinc/15/13/55/553151355.db2.gz AJBOSJKDAITRSH-UHFFFAOYSA-N 0 1 527.643 3.213 50 10 KGCAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)CC1 ZINC000008834850 553161310 /nfs/dbraw/zinc/16/13/10/553161310.db2.gz QOJHJSJKXZDDEX-UZYVYHOESA-N 0 1 505.669 3.280 50 10 KGCAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000008858043 553168489 /nfs/dbraw/zinc/16/84/89/553168489.db2.gz PBKXHMAXQIJGKP-HKWRFOASSA-N 0 1 509.632 3.377 50 10 KGCAMN COc1ccc(N2CCN(CCCNC(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)cc1 ZINC000009251925 553227838 /nfs/dbraw/zinc/22/78/38/553227838.db2.gz GBSMJQFLFZCWRI-UHFFFAOYSA-N 0 1 501.027 3.183 50 10 KGCAMN CCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)NC2=S)cc1 ZINC000009311496 553239516 /nfs/dbraw/zinc/23/95/16/553239516.db2.gz BHQYJWXGZAONSE-HMAPJEAMSA-N 0 1 508.625 3.135 50 10 KGCAMN Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009397341 553255332 /nfs/dbraw/zinc/25/53/32/553255332.db2.gz LFNIPDCBARDEGD-FYJGNVAPSA-N 0 1 519.514 3.094 50 10 KGCAMN COc1ccc(N2CCN(CCCNC(=O)c3cccn4c(=O)c5cc(Cl)ccc5nc34)CC2)cc1 ZINC000009475107 553272180 /nfs/dbraw/zinc/27/21/80/553272180.db2.gz AHGHPKILNUITSZ-UHFFFAOYSA-N 0 1 506.006 3.452 50 10 KGCAMN COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3ccc(Cl)cc3)CC2)cc1 ZINC000009490150 553273611 /nfs/dbraw/zinc/27/36/11/553273611.db2.gz NDDYJPMXXHESHP-UHFFFAOYSA-N 0 1 511.007 3.212 50 10 KGCAMN CN1C(=O)/C(=C\c2cc(I)c(O)c(I)c2)SC1=S ZINC000011666942 553339926 /nfs/dbraw/zinc/33/99/26/553339926.db2.gz OYRRLAANILCDBO-XBXARRHUSA-N 0 1 503.124 3.432 50 10 KGCAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)CC1 ZINC000013597205 553477169 /nfs/dbraw/zinc/47/71/69/553477169.db2.gz AMKGWSIIUACEEY-PGMHBOJBSA-N 0 1 521.668 3.246 50 10 KGCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOc1ccccc1OC ZINC000013893956 553494314 /nfs/dbraw/zinc/49/43/14/553494314.db2.gz XXCFDLULFMKFBL-UHFFFAOYSA-N 0 1 505.321 3.064 50 10 KGCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(I)c1OC ZINC000015722991 1060023243 /nfs/dbraw/zinc/02/32/43/1060023243.db2.gz AJXHRRIRNPAAPX-NTUHNPAUSA-N 0 1 512.300 3.279 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000016020221 553550928 /nfs/dbraw/zinc/55/09/28/553550928.db2.gz KVUTYLUNMAELQE-ZIIYKKPRSA-N 0 1 517.969 3.223 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000016020222 553550942 /nfs/dbraw/zinc/55/09/42/553550942.db2.gz KVUTYLUNMAELQE-NLPMMIMISA-N 0 1 517.969 3.223 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000016020224 553550917 /nfs/dbraw/zinc/55/09/17/553550917.db2.gz KVUTYLUNMAELQE-OHRDTETDSA-N 0 1 517.969 3.223 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000016020226 553550885 /nfs/dbraw/zinc/55/08/85/553550885.db2.gz KVUTYLUNMAELQE-LBLLCNBYSA-N 0 1 517.969 3.223 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 ZINC000016021632 553551154 /nfs/dbraw/zinc/55/11/54/553551154.db2.gz SNQFSVOIYJLVRB-LIXUUISPSA-N 0 1 509.990 3.355 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 ZINC000016021634 553551180 /nfs/dbraw/zinc/55/11/80/553551180.db2.gz SNQFSVOIYJLVRB-DEGXZROYSA-N 0 1 509.990 3.355 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 ZINC000016021636 553551191 /nfs/dbraw/zinc/55/11/91/553551191.db2.gz SNQFSVOIYJLVRB-RISAILHGSA-N 0 1 509.990 3.355 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 ZINC000016021637 553551238 /nfs/dbraw/zinc/55/12/38/553551238.db2.gz SNQFSVOIYJLVRB-YMFVMPCESA-N 0 1 509.990 3.355 50 10 KGCAMN COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3ccc(Br)cc3)CC2)cc1 ZINC000017357207 553594485 /nfs/dbraw/zinc/59/44/85/553594485.db2.gz BDMXOUYFGASXSX-UHFFFAOYSA-N 0 1 555.458 3.321 50 10 KGCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000019877718 553629273 /nfs/dbraw/zinc/62/92/73/553629273.db2.gz PQDGLHNQLVOOFC-RGVLZGJSSA-N 0 1 515.016 3.226 50 10 KGCAMN CCOC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214498 553612868 /nfs/dbraw/zinc/61/28/68/553612868.db2.gz NWSLWAUDNLCSHM-AREMUKBSSA-N 0 1 508.619 3.476 50 10 KGCAMN CCOC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000020214500 553612922 /nfs/dbraw/zinc/61/29/22/553612922.db2.gz NWSLWAUDNLCSHM-SANMLTNESA-N 0 1 508.619 3.476 50 10 KGCAMN COc1ccc(N2CCN(CCCNC(=O)c3cccn3-c3nnc(N4CCCCC4)s3)CC2)cc1 ZINC000021535471 553710663 /nfs/dbraw/zinc/71/06/63/553710663.db2.gz XMKYIBFVBNIFDY-UHFFFAOYSA-N 0 1 509.680 3.270 50 10 KGCAMN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000022135324 1059005034 /nfs/dbraw/zinc/00/50/34/1059005034.db2.gz HZJRRNWTIUUASV-OQLLNIDSSA-N 0 1 507.337 3.361 50 10 KGCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)cc1 ZINC000029749963 553853202 /nfs/dbraw/zinc/85/32/02/553853202.db2.gz UIXDJTCYIPQPKB-UHFFFAOYSA-N 0 1 537.628 3.367 50 10 KGCAMN COc1ccc(N2C(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)NC2=S)cc1 ZINC000033333439 553921518 /nfs/dbraw/zinc/92/15/18/553921518.db2.gz GULAAGLJBXDJED-STZFKDTASA-N 0 1 504.568 3.180 50 10 KGCAMN COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2)cc1 ZINC000038152368 554272812 /nfs/dbraw/zinc/27/28/12/554272812.db2.gz GYIDJLFNIAMIDW-UHFFFAOYSA-N 0 1 539.610 3.010 50 10 KGCAMN COc1ccc(CN2C(=O)NC(=O)/C(=C/c3c(CCN(C)C(=O)c4ccccc4)cc4c(c3OC)OCO4)C2=O)cc1 ZINC000070670220 553601059 /nfs/dbraw/zinc/60/10/59/553601059.db2.gz ALADLVUTOFRBNX-JLPGSUDCSA-N 0 1 571.586 3.409 50 10 biogenic KGCAMN COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1/C=C1/C(=O)NC(=O)N(Cc3ccccc3)C1=O)OCO2 ZINC000070671973 553601495 /nfs/dbraw/zinc/60/14/95/553601495.db2.gz BBWRVJKHOKQCQO-KQWNVCNZSA-N 0 1 541.560 3.401 50 10 biogenic KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000070698944 553615344 /nfs/dbraw/zinc/61/53/44/553615344.db2.gz BYYJLNYWJSYSKQ-WENIATCFSA-N 0 1 531.996 3.265 50 10 biogenic KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000070698949 553615300 /nfs/dbraw/zinc/61/53/00/553615300.db2.gz BYYJLNYWJSYSKQ-ZUWWUPDZSA-N 0 1 531.996 3.265 50 10 biogenic KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000070698952 553615308 /nfs/dbraw/zinc/61/53/08/553615308.db2.gz BYYJLNYWJSYSKQ-VXVLLVOOSA-N 0 1 531.996 3.265 50 10 biogenic KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000070698958 553615355 /nfs/dbraw/zinc/61/53/55/553615355.db2.gz BYYJLNYWJSYSKQ-ZFASCNIYSA-N 0 1 531.996 3.265 50 10 biogenic KGCAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)N[C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC ZINC000070704615 553623256 /nfs/dbraw/zinc/62/32/56/553623256.db2.gz SJXHNPWXFTVMHO-ZEMURAQMSA-N 0 1 592.048 3.283 50 10 biogenic KGCAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)N[C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC ZINC000070704619 553623265 /nfs/dbraw/zinc/62/32/65/553623265.db2.gz SJXHNPWXFTVMHO-OYCGUKPQSA-N 0 1 592.048 3.283 50 10 biogenic KGCAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)N[C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC ZINC000070704622 553623297 /nfs/dbraw/zinc/62/32/97/553623297.db2.gz SJXHNPWXFTVMHO-SKJOVQEYSA-N 0 1 592.048 3.283 50 10 biogenic KGCAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)N[C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC ZINC000070704625 553623251 /nfs/dbraw/zinc/62/32/51/553623251.db2.gz SJXHNPWXFTVMHO-GMYGSIEDSA-N 0 1 592.048 3.283 50 10 biogenic KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)N[C@@]32C(=O)Nc3ccc(CC)cc32)cc1 ZINC000070707096 553629976 /nfs/dbraw/zinc/62/99/76/553629976.db2.gz ZNPVSTAJCIHMET-ZFXCNGLTSA-N 0 1 555.587 3.005 50 10 biogenic KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)N[C@]32C(=O)Nc3ccc(CC)cc32)cc1 ZINC000070707098 553629930 /nfs/dbraw/zinc/62/99/30/553629930.db2.gz ZNPVSTAJCIHMET-XDEUOAMESA-N 0 1 555.587 3.005 50 10 biogenic KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)N[C@@]32C(=O)Nc3ccc(CC)cc32)cc1 ZINC000070707100 553629942 /nfs/dbraw/zinc/62/99/42/553629942.db2.gz ZNPVSTAJCIHMET-WDYOTBSQSA-N 0 1 555.587 3.005 50 10 biogenic KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)N[C@]32C(=O)Nc3ccc(CC)cc32)cc1 ZINC000070707102 553629954 /nfs/dbraw/zinc/62/99/54/553629954.db2.gz ZNPVSTAJCIHMET-UGZASAPCSA-N 0 1 555.587 3.005 50 10 biogenic KGCAMN COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000096022186 553719980 /nfs/dbraw/zinc/71/99/80/553719980.db2.gz MXHCGVHFSJTHPB-JWGURIENSA-N 0 1 535.695 3.173 50 10 KGCAMN COCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000096022187 553719883 /nfs/dbraw/zinc/71/98/83/553719883.db2.gz MXHCGVHFSJTHPB-CJLVFECKSA-N 0 1 535.695 3.173 50 10 KGCAMN COc1ccc([C@@H]2CC(=O)Oc3c(O)c(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCC(N)=O ZINC000096114066 553724623 /nfs/dbraw/zinc/72/46/23/553724623.db2.gz MKWRJFYYNMQBKW-HNNXBMFYSA-N 0 1 503.463 3.185 50 10 biogenic KGCAMN COc1ccc([C@H]2CC(=O)Oc3c(O)c(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCC(N)=O ZINC000096114067 553724758 /nfs/dbraw/zinc/72/47/58/553724758.db2.gz MKWRJFYYNMQBKW-OAHLLOKOSA-N 0 1 503.463 3.185 50 10 biogenic KGCAMN COC(=O)C[C@@H](c1cccc(OCC(N)=O)c1)c1c2oc(-c3ccccc3)cc(O)c-2c(O)c(O)c1=O ZINC000096221763 553730913 /nfs/dbraw/zinc/73/09/13/553730913.db2.gz CVEYXNJSNZBBCS-KRWDZBQOSA-N 0 1 505.479 3.136 50 10 biogenic KGCAMN COC(=O)C[C@H](c1cccc(OCC(N)=O)c1)c1c2oc(-c3ccccc3)cc(O)c-2c(O)c(O)c1=O ZINC000096221764 553730923 /nfs/dbraw/zinc/73/09/23/553730923.db2.gz CVEYXNJSNZBBCS-QGZVFWFLSA-N 0 1 505.479 3.136 50 10 biogenic KGCAMN CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000096602148 553756919 /nfs/dbraw/zinc/75/69/19/553756919.db2.gz HJJKHDKYWAOJPY-YBEGLDIGSA-N 0 1 501.724 3.453 50 10 KGCAMN COCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000097947078 553783288 /nfs/dbraw/zinc/78/32/88/553783288.db2.gz YKZJDPFJELVWJD-OQKWZONESA-N 0 1 535.695 3.173 50 10 KGCAMN CC(=O)O[C@@H]1NC(=S)N(c2ccc(C)cc2)C(=O)[C@@H]1C=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000097960955 553874353 /nfs/dbraw/zinc/87/43/53/553874353.db2.gz IWSBVNXZLQSAJS-VSQVEQKJSA-N 0 1 522.608 3.245 50 10 KGCAMN CC(=O)O[C@@H]1NC(=S)N(c2ccc(C)cc2)C(=O)[C@H]1C=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000097960956 553874399 /nfs/dbraw/zinc/87/43/99/553874399.db2.gz IWSBVNXZLQSAJS-YYTVTGCCSA-N 0 1 522.608 3.245 50 10 KGCAMN CC(=O)O[C@H]1NC(=S)N(c2ccc(C)cc2)C(=O)[C@@H]1C=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000097960957 553874348 /nfs/dbraw/zinc/87/43/48/553874348.db2.gz IWSBVNXZLQSAJS-SXCBWIKFSA-N 0 1 522.608 3.245 50 10 KGCAMN CC(=O)O[C@H]1NC(=S)N(c2ccc(C)cc2)C(=O)[C@H]1C=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000097960958 553874422 /nfs/dbraw/zinc/87/44/22/553874422.db2.gz IWSBVNXZLQSAJS-KOGNFMBASA-N 0 1 522.608 3.245 50 10 KGCAMN COc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000097966721 553909611 /nfs/dbraw/zinc/90/96/11/553909611.db2.gz MDLCMGAWBHEXNK-HAHDFKILSA-N 0 1 569.570 3.213 50 10 KGCAMN COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3ccc(F)c(Cl)c3)CC2)cc1 ZINC000097985318 554022773 /nfs/dbraw/zinc/02/27/73/554022773.db2.gz RNBYBFBEMCSYMD-UHFFFAOYSA-N 0 1 528.997 3.351 50 10 KGCAMN O=C1NC(=O)C(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)N1 ZINC000098002696 554054203 /nfs/dbraw/zinc/05/42/03/554054203.db2.gz GMHJHACILNQAPC-UHFFFAOYSA-N 0 1 574.112 3.224 50 10 KGCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O ZINC000100235462 554258329 /nfs/dbraw/zinc/25/83/29/554258329.db2.gz RMEGPUVYXQNHTJ-WUXMJOGZSA-N 0 1 514.728 3.490 50 10 KGCAMN COc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000100291858 554284442 /nfs/dbraw/zinc/28/44/42/554284442.db2.gz QSAOXRDKGHWPGM-HAHDFKILSA-N 0 1 527.508 3.335 50 10 KGCAMN COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C(=O)NC2=S)cc1 ZINC000100345571 554329858 /nfs/dbraw/zinc/32/98/58/554329858.db2.gz INTKOVBIRKRGRJ-HMAPJEAMSA-N 0 1 527.558 3.331 50 10 KGCAMN COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)cc1 ZINC000100359213 554340078 /nfs/dbraw/zinc/34/00/78/554340078.db2.gz YBNPCDFAPKTLHP-UCQKPKSFSA-N 0 1 525.517 3.162 50 10 KGCAMN CN1C(=O)C(=CNc2ccc(S(=O)(=O)Nc3nccc(C=Cc4ccc(Cl)cc4)n3)cc2)C(=O)N(C)C1=O ZINC000100424697 554386098 /nfs/dbraw/zinc/38/60/98/554386098.db2.gz FBGAZBIFAFFOJY-VMPITWQZSA-N 0 1 553.000 3.447 50 10 KGCAMN CC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000100558403 554417253 /nfs/dbraw/zinc/41/72/53/554417253.db2.gz HMNYYINVCMPABE-YBEGLDIGSA-N 0 1 548.724 3.296 50 10 KGCAMN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000100648813 554436812 /nfs/dbraw/zinc/43/68/12/554436812.db2.gz FHSRYIKKRJDMNL-MHWRWJLKSA-N 0 1 519.373 3.231 50 10 KGCAMN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC(=S)N1C[C@@H]1CCCO1 ZINC000100712755 554454481 /nfs/dbraw/zinc/45/44/81/554454481.db2.gz XLYDFQUMTHDKSH-BAVLMPOVSA-N 0 1 547.706 3.397 50 10 KGCAMN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC(=S)N1C[C@H]1CCCO1 ZINC000100712757 554454595 /nfs/dbraw/zinc/45/45/95/554454595.db2.gz XLYDFQUMTHDKSH-VLZCYVRTSA-N 0 1 547.706 3.397 50 10 KGCAMN COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000100715028 554454454 /nfs/dbraw/zinc/45/44/54/554454454.db2.gz YKZJDPFJELVWJD-XLNRJJMWSA-N 0 1 535.695 3.173 50 10 KGCAMN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000100719444 554455178 /nfs/dbraw/zinc/45/51/78/554455178.db2.gz AJEFOGZXNUUCIA-PYCFMQQDSA-N 0 1 535.695 3.254 50 10 KGCAMN CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000100763779 554469452 /nfs/dbraw/zinc/46/94/52/554469452.db2.gz LLFQPMJPYKDQJF-HMAPJEAMSA-N 0 1 549.678 3.275 50 10 KGCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000100763832 554469468 /nfs/dbraw/zinc/46/94/68/554469468.db2.gz LLZPZJZYHGPZNU-XKZIYDEJSA-N 0 1 549.678 3.275 50 10 KGCAMN Cc1c(NC=C2C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100772414 554471676 /nfs/dbraw/zinc/47/16/76/554471676.db2.gz WZFUYXQLAISQAB-SFQUDFHCSA-N 0 1 501.490 3.247 50 10 KGCAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)CC1 ZINC000100863353 554496132 /nfs/dbraw/zinc/49/61/32/554496132.db2.gz MKKMTRJVWQAUIQ-PYCFMQQDSA-N 0 1 535.695 3.289 50 10 KGCAMN CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2 ZINC000101317121 554724329 /nfs/dbraw/zinc/72/43/29/554724329.db2.gz JAPCGIDKDUYKKT-CVRJGYJLSA-N 0 1 531.996 3.477 50 10 KGCAMN CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2 ZINC000101317125 554724312 /nfs/dbraw/zinc/72/43/12/554724312.db2.gz JAPCGIDKDUYKKT-PXMCIRSJSA-N 0 1 531.996 3.477 50 10 KGCAMN CCc1ccc2c(c1)[C@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2 ZINC000101317128 554724295 /nfs/dbraw/zinc/72/42/95/554724295.db2.gz JAPCGIDKDUYKKT-XOSJJEKJSA-N 0 1 531.996 3.477 50 10 KGCAMN CCc1ccc2c(c1)[C@@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2 ZINC000101317132 554724369 /nfs/dbraw/zinc/72/43/69/554724369.db2.gz JAPCGIDKDUYKKT-KMGQHQDOSA-N 0 1 531.996 3.477 50 10 KGCAMN O=C1Nc2ccc(Cl)cc2[C@]12N[C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000101317840 554725009 /nfs/dbraw/zinc/72/50/09/554725009.db2.gz AIDJWWQNVDPMAL-YRCDICCDSA-N 0 1 521.932 3.054 50 10 KGCAMN O=C1Nc2ccc(Cl)cc2[C@@]12N[C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000101317843 554724984 /nfs/dbraw/zinc/72/49/84/554724984.db2.gz AIDJWWQNVDPMAL-JYYLQKJRSA-N 0 1 521.932 3.054 50 10 KGCAMN O=C1Nc2ccc(Cl)cc2[C@]12N[C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000101317846 554724978 /nfs/dbraw/zinc/72/49/78/554724978.db2.gz AIDJWWQNVDPMAL-KKBCGBJISA-N 0 1 521.932 3.054 50 10 KGCAMN O=C1Nc2ccc(Cl)cc2[C@@]12N[C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000101317849 554725182 /nfs/dbraw/zinc/72/51/82/554725182.db2.gz AIDJWWQNVDPMAL-HGXGVQFASA-N 0 1 521.932 3.054 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000101323474 554728702 /nfs/dbraw/zinc/72/87/02/554728702.db2.gz ORQUMGLKNGRRGD-NLPMMIMISA-N 0 1 535.959 3.362 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000101323476 554728629 /nfs/dbraw/zinc/72/86/29/554728629.db2.gz ORQUMGLKNGRRGD-ZIIYKKPRSA-N 0 1 535.959 3.362 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000101323480 554728667 /nfs/dbraw/zinc/72/86/67/554728667.db2.gz ORQUMGLKNGRRGD-LBLLCNBYSA-N 0 1 535.959 3.362 50 10 KGCAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000101323484 554728635 /nfs/dbraw/zinc/72/86/35/554728635.db2.gz ORQUMGLKNGRRGD-OHRDTETDSA-N 0 1 535.959 3.362 50 10 KGCAMN COc1ccc(N2CCN(CCCNC(=O)c3cccc(Nc4nc5ccccc5n5nnnc45)c3)CC2)cc1 ZINC000101360848 554742439 /nfs/dbraw/zinc/74/24/39/554742439.db2.gz LQGXIZJHZFDPBJ-UHFFFAOYSA-N 0 1 537.628 3.367 50 10 KGCAMN CCN(CCc1c(/C=C2\C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)[nH]c2ccccc21)C(C)=O ZINC000101377887 554747083 /nfs/dbraw/zinc/74/70/83/554747083.db2.gz CZMCKUNNOZBYDI-OQKWZONESA-N 0 1 532.597 3.301 50 10 KGCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)OC ZINC000101394185 554756761 /nfs/dbraw/zinc/75/67/61/554756761.db2.gz CDZKBXSFWQEGID-OVCLIPMQSA-N 0 1 537.363 3.370 50 10 KGCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CNc1ccc(N2CCOCC2)c(Br)c1 ZINC000101415048 554764439 /nfs/dbraw/zinc/76/44/39/554764439.db2.gz NMTFTYVPFDGIKY-OWBHPGMISA-N 0 1 505.369 3.169 50 10 KGCAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1 ZINC000101592622 554803168 /nfs/dbraw/zinc/80/31/68/554803168.db2.gz QCWJBNRDIMBYET-BJWNKAMFSA-N 0 1 561.978 3.153 50 10 KGCAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1 ZINC000101592626 554803056 /nfs/dbraw/zinc/80/30/56/554803056.db2.gz QCWJBNRDIMBYET-UNESRPHWSA-N 0 1 561.978 3.153 50 10 KGCAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)N[C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1 ZINC000101592632 554803072 /nfs/dbraw/zinc/80/30/72/554803072.db2.gz QCWJBNRDIMBYET-WENIATCFSA-N 0 1 561.978 3.153 50 10 KGCAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)N[C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1 ZINC000101592636 554803129 /nfs/dbraw/zinc/80/31/29/554803129.db2.gz QCWJBNRDIMBYET-ZUWWUPDZSA-N 0 1 561.978 3.153 50 10 KGCAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)N[C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1 ZINC000101593264 554803313 /nfs/dbraw/zinc/80/33/13/554803313.db2.gz QCWJBNRDIMBYET-VXVLLVOOSA-N 0 1 561.978 3.153 50 10 KGCAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)N[C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1 ZINC000101593268 554803364 /nfs/dbraw/zinc/80/33/64/554803364.db2.gz QCWJBNRDIMBYET-ZFASCNIYSA-N 0 1 561.978 3.153 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)N[C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1 ZINC000101671452 554824830 /nfs/dbraw/zinc/82/48/30/554824830.db2.gz VUAIQSVTXOLYCX-YJKJJXLUSA-N 0 1 576.005 3.404 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)N[C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1 ZINC000101671455 554824846 /nfs/dbraw/zinc/82/48/46/554824846.db2.gz VUAIQSVTXOLYCX-ARKIEBMJSA-N 0 1 576.005 3.404 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)N[C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1 ZINC000101671458 554824817 /nfs/dbraw/zinc/82/48/17/554824817.db2.gz VUAIQSVTXOLYCX-IOHLZXCOSA-N 0 1 576.005 3.404 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)N[C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1 ZINC000101671462 554824836 /nfs/dbraw/zinc/82/48/36/554824836.db2.gz VUAIQSVTXOLYCX-IEGWVXRMSA-N 0 1 576.005 3.404 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)N[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000101673511 554827146 /nfs/dbraw/zinc/82/71/46/554827146.db2.gz AJFGSRGPRBRSGY-ZFASCNIYSA-N 0 1 561.978 3.096 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)N[C@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000101673515 554827187 /nfs/dbraw/zinc/82/71/87/554827187.db2.gz AJFGSRGPRBRSGY-VXVLLVOOSA-N 0 1 561.978 3.096 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)N[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000101673519 554827181 /nfs/dbraw/zinc/82/71/81/554827181.db2.gz AJFGSRGPRBRSGY-ZUWWUPDZSA-N 0 1 561.978 3.096 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)N[C@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000101673522 554827085 /nfs/dbraw/zinc/82/70/85/554827085.db2.gz AJFGSRGPRBRSGY-WENIATCFSA-N 0 1 561.978 3.096 50 10 KGCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(I)c1O ZINC000101737473 1059009972 /nfs/dbraw/zinc/00/99/72/1059009972.db2.gz VLVWPHRILRJZTF-RIYZIHGNSA-N 0 1 524.336 3.235 50 10 KGCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(CNS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1 ZINC000102766019 555055011 /nfs/dbraw/zinc/05/50/11/555055011.db2.gz DFHJNOMWPBBWJF-UHFFFAOYSA-N 0 1 536.698 3.424 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(CC)cc54)[C@H]3C2=O)cc1 ZINC000103519353 555424906 /nfs/dbraw/zinc/42/49/06/555424906.db2.gz ZNPVSTAJCIHMET-GWVATUMSSA-N 0 1 555.587 3.005 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5ccc(CC)cc54)[C@H]3C2=O)cc1 ZINC000103519355 555424902 /nfs/dbraw/zinc/42/49/02/555424902.db2.gz ZNPVSTAJCIHMET-ZWCIDBAPSA-N 0 1 555.587 3.005 50 10 KGCAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1OC ZINC000103539247 555437484 /nfs/dbraw/zinc/43/74/84/555437484.db2.gz SJXHNPWXFTVMHO-PIVZXJMWSA-N 0 1 592.048 3.283 50 10 KGCAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1OC ZINC000103539251 555437500 /nfs/dbraw/zinc/43/75/00/555437500.db2.gz SJXHNPWXFTVMHO-RJRVYABOSA-N 0 1 592.048 3.283 50 10 KGCAMN CC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000103877191 571368493 /nfs/dbraw/zinc/36/84/93/571368493.db2.gz RBBKXJMLIAXQCA-MHWRWJLKSA-N 0 1 548.724 3.296 50 10 KGCAMN COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104149310 571375347 /nfs/dbraw/zinc/37/53/47/571375347.db2.gz QYCQCPKTAMEYSR-RNIVLKNTSA-N 0 1 543.374 3.312 50 10 KGCAMN COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000104149310 571375346 /nfs/dbraw/zinc/37/53/46/571375346.db2.gz QYCQCPKTAMEYSR-RNIVLKNTSA-N 0 1 543.374 3.312 50 10 KGCAMN COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104149316 571375448 /nfs/dbraw/zinc/37/54/48/571375448.db2.gz QYCQCPKTAMEYSR-LPPOOGIUSA-N 0 1 543.374 3.312 50 10 KGCAMN COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000104149316 571375447 /nfs/dbraw/zinc/37/54/47/571375447.db2.gz QYCQCPKTAMEYSR-LPPOOGIUSA-N 0 1 543.374 3.312 50 10 KGCAMN CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000108830070 571426794 /nfs/dbraw/zinc/42/67/94/571426794.db2.gz WCDSQHSCRUCJJY-MHWRWJLKSA-N 0 1 501.724 3.453 50 10 KGCAMN CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000135749672 571448858 /nfs/dbraw/zinc/44/88/58/571448858.db2.gz HJJKHDKYWAOJPY-MHWRWJLKSA-N 0 1 501.724 3.453 50 10 KGCAMN COC(=O)[C@H](C(=O)C(=O)Nc1ccc(Cl)cc1Cl)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000198724554 571568799 /nfs/dbraw/zinc/56/87/99/571568799.db2.gz UZQWUGZYDSNYIT-IBGZPJMESA-N 0 1 564.337 3.470 50 10 KGCAMN COC(=O)C(C(=O)C(=O)Nc1ccc(Cl)cc1Cl)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000198724554 571568796 /nfs/dbraw/zinc/56/87/96/571568796.db2.gz UZQWUGZYDSNYIT-IBGZPJMESA-N 0 1 564.337 3.470 50 10 KGCAMN COC(=O)[C@@H](C(=O)C(=O)Nc1ccc(Cl)cc1Cl)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000198724572 571568874 /nfs/dbraw/zinc/56/88/74/571568874.db2.gz UZQWUGZYDSNYIT-LJQANCHMSA-N 0 1 564.337 3.470 50 10 KGCAMN COC(=O)C(C(=O)C(=O)Nc1ccc(Cl)cc1Cl)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000198724572 571568873 /nfs/dbraw/zinc/56/88/73/571568873.db2.gz UZQWUGZYDSNYIT-LJQANCHMSA-N 0 1 564.337 3.470 50 10 KGCAMN COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OC(C)C ZINC000217707997 1059579367 /nfs/dbraw/zinc/57/93/67/1059579367.db2.gz YBEGUZJUYQYSKI-FQEVSTJZSA-N 0 1 533.581 3.488 50 10 KGCAMN COc1cc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OC(C)C ZINC000217708072 1059579262 /nfs/dbraw/zinc/57/92/62/1059579262.db2.gz YBEGUZJUYQYSKI-HXUWFJFHSA-N 0 1 533.581 3.488 50 10 KGCAMN CN1CCN(C(=O)C[C@H](c2ccncc2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217752767 571602578 /nfs/dbraw/zinc/60/25/78/571602578.db2.gz CHDZFRVQUVOZLK-LJQANCHMSA-N 0 1 501.539 3.268 50 10 KGCAMN CN1CCN(C(=O)C[C@@H](c2ccncc2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217752827 571602626 /nfs/dbraw/zinc/60/26/26/571602626.db2.gz CHDZFRVQUVOZLK-IBGZPJMESA-N 0 1 501.539 3.268 50 10 KGCAMN CC(C)Oc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)cc1 ZINC000217806546 1059580181 /nfs/dbraw/zinc/58/01/81/1059580181.db2.gz JIZPLMOSOVJSPA-OAQYLSRUSA-N 0 1 503.555 3.479 50 10 KGCAMN CC(C)Oc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)cc1 ZINC000217806648 1059580143 /nfs/dbraw/zinc/58/01/43/1059580143.db2.gz JIZPLMOSOVJSPA-NRFANRHFSA-N 0 1 503.555 3.479 50 10 KGCAMN COC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000217809866 1059579647 /nfs/dbraw/zinc/57/96/47/1059579647.db2.gz FACVYCLKBXFABZ-HNNXBMFYSA-N 0 1 520.446 3.275 50 10 KGCAMN COC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000217809942 1059579415 /nfs/dbraw/zinc/57/94/15/1059579415.db2.gz FACVYCLKBXFABZ-OAHLLOKOSA-N 0 1 520.446 3.275 50 10 KGCAMN CN1CCN(C(=O)C[C@H](c2cccnc2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217927188 1059580093 /nfs/dbraw/zinc/58/00/93/1059580093.db2.gz RKMIRQNNIXWTSC-LJQANCHMSA-N 0 1 501.539 3.268 50 10 KGCAMN CN1CCN(C(=O)C[C@@H](c2cccnc2)c2c(=O)c(O)c(O)c3c(O)cc(-c4ccccc4)oc2-3)CC1 ZINC000217927257 1059580254 /nfs/dbraw/zinc/58/02/54/1059580254.db2.gz RKMIRQNNIXWTSC-IBGZPJMESA-N 0 1 501.539 3.268 50 10 KGCAMN O=C(C[C@H](c1cccc(OC(F)F)c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000218153780 571603720 /nfs/dbraw/zinc/60/37/20/571603720.db2.gz UBDUJWGIOIFAER-GOSISDBHSA-N 0 1 511.481 3.294 50 10 KGCAMN O=C(C[C@@H](c1cccc(OC(F)F)c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000218153848 571603741 /nfs/dbraw/zinc/60/37/41/571603741.db2.gz UBDUJWGIOIFAER-SFHVURJKSA-N 0 1 511.481 3.294 50 10 KGCAMN COc1cc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OC(C)C ZINC000230460575 572186489 /nfs/dbraw/zinc/18/64/89/572186489.db2.gz SURAEDHNWKNHOT-HXUWFJFHSA-N 0 1 533.581 3.488 50 10 KGCAMN COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)ccc1OC(C)C ZINC000230460608 572186621 /nfs/dbraw/zinc/18/66/21/572186621.db2.gz SURAEDHNWKNHOT-FQEVSTJZSA-N 0 1 533.581 3.488 50 10 KGCAMN CC(C)Oc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)cc1 ZINC000230465497 572186554 /nfs/dbraw/zinc/18/65/54/572186554.db2.gz VGVZSGMHAJTDCN-OAQYLSRUSA-N 0 1 503.555 3.479 50 10 KGCAMN CC(C)Oc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)nc3ccccn3c2=O)cc1 ZINC000230465531 572186580 /nfs/dbraw/zinc/18/65/80/572186580.db2.gz VGVZSGMHAJTDCN-NRFANRHFSA-N 0 1 503.555 3.479 50 10 KGCAMN O=C(C[C@@H](c1cccc(OC(F)F)c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230475621 572186590 /nfs/dbraw/zinc/18/65/90/572186590.db2.gz FOMNVKMSFTVBPB-SFHVURJKSA-N 0 1 511.481 3.294 50 10 KGCAMN O=C(C[C@H](c1cccc(OC(F)F)c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230475658 572186308 /nfs/dbraw/zinc/18/63/08/572186308.db2.gz FOMNVKMSFTVBPB-GOSISDBHSA-N 0 1 511.481 3.294 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1 ZINC000248340987 572258402 /nfs/dbraw/zinc/25/84/02/572258402.db2.gz VUAIQSVTXOLYCX-AUNXWYTLSA-N 0 1 576.005 3.404 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1 ZINC000248340988 572258452 /nfs/dbraw/zinc/25/84/52/572258452.db2.gz VUAIQSVTXOLYCX-UBHRBETOSA-N 0 1 576.005 3.404 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 ZINC000253486870 572290006 /nfs/dbraw/zinc/29/00/06/572290006.db2.gz AJFGSRGPRBRSGY-BJWNKAMFSA-N 0 1 561.978 3.096 50 10 KGCAMN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 ZINC000253486871 572290004 /nfs/dbraw/zinc/29/00/04/572290004.db2.gz AJFGSRGPRBRSGY-UNESRPHWSA-N 0 1 561.978 3.096 50 10 KGCAMN CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c([O-])c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000253487972 572291160 /nfs/dbraw/zinc/29/11/60/572291160.db2.gz USZYSDMBJDPRIF-GZCXFKAISA-N 0 1 811.878 3.158 50 10 KGCAMN CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000253487973 572291146 /nfs/dbraw/zinc/29/11/46/572291146.db2.gz USZYSDMBJDPRIF-ZCSDBHQRSA-N 0 1 811.878 3.158 50 10 KGCAMN COc1ccc(N2CCN(CCCNC(=O)[C@H]3[C@H](CO)[C@@H](O)c4cc5c(cc4[C@H]3c3cc(OC)c(OC)c(OC)c3)OCO5)CC2)cc1 ZINC000257189322 1059549215 /nfs/dbraw/zinc/54/92/15/1059549215.db2.gz NQAPQYSRAHFICO-QIUCNVDHSA-N 0 1 663.768 3.182 50 10 KGCAMN [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cc(I)cc(I)c2[O-])N1 ZINC000575442894 1059539405 /nfs/dbraw/zinc/53/94/05/1059539405.db2.gz GJWFJVCBRWSUCL-CYBMUJFWSA-N 0 1 531.095 3.448 50 10 KGCAMN [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cc(I)cc(I)c2[O-])N1 ZINC000575442895 1059539472 /nfs/dbraw/zinc/53/94/72/1059539472.db2.gz GJWFJVCBRWSUCL-ZDUSSCGKSA-N 0 1 531.095 3.448 50 10 KGCAMN