smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)C[C@@H]2C(=O)N[O-])cc1 ZINC000000580512 562918144 /nfs/dbraw/zinc/91/81/44/562918144.db2.gz QKXUIPRJJWLPIY-GOSISDBHSA-N -1 3 449.485 0.481 1 30 ICEFHM COCC(=O)N1C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21 ZINC000001490492 562922324 /nfs/dbraw/zinc/92/23/24/562922324.db2.gz PLYLMXDSDZFWLJ-GOSISDBHSA-N -1 3 449.485 0.753 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)N[O-])cc1 ZINC000003821514 562938834 /nfs/dbraw/zinc/93/88/34/562938834.db2.gz GETQXLAMYOMSJS-GOSISDBHSA-N -1 3 433.486 0.992 1 30 ICEFHM CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)N[O-])cc1 ZINC000003870354 562939134 /nfs/dbraw/zinc/93/91/34/562939134.db2.gz ULDXUWXTVRRUND-SWLSCSKDSA-N -1 3 435.524 0.052 1 30 in-vivo ICEFHM COCC(=O)N1C[C@@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21 ZINC000003923786 562939349 /nfs/dbraw/zinc/93/93/49/562939349.db2.gz PLYLMXDSDZFWLJ-SFHVURJKSA-N -1 3 449.485 0.753 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)C[C@H]2C(=O)N[O-])cc1 ZINC000003939291 562939619 /nfs/dbraw/zinc/93/96/19/562939619.db2.gz QKXUIPRJJWLPIY-SFHVURJKSA-N -1 3 449.485 0.481 1 30 ICEFHM C[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c([O-])c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1 ZINC000004097279 560194544 /nfs/dbraw/zinc/19/45/44/560194544.db2.gz QBQXQYSJPWXZJL-CBRKVWDDSA-N -1 3 444.392 0.288 1 30 in-vitro ICEFHM C[C@H]1O[C@@H]2C[C@@H](O)[C@@]1(O)c1c(O)c3c(c([O-])c12)C(=O)C1=C(C3=O)[C@H](C)O[C@H]2CC(=O)O[C@@H]12 ZINC000004097280 562941741 /nfs/dbraw/zinc/94/17/41/562941741.db2.gz QBQXQYSJPWXZJL-LHKCJDRRSA-N -1 3 444.392 0.288 1 30 in-vitro ICEFHM COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)CN)ccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013472382 562988106 /nfs/dbraw/zinc/98/81/06/562988106.db2.gz SMPHUFVVRJUBEO-QGZVFWFLSA-N -1 3 434.474 0.213 1 30 ICEFHM CCOC(=O)COc1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013472400 562988024 /nfs/dbraw/zinc/98/80/24/562988024.db2.gz HNZJOWLOGIHPSX-MRXNPFEDSA-N -1 3 436.446 0.040 1 30 ICEFHM O=C(N[O-])[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(Oc2cnccn2)cc1 ZINC000013472419 562988000 /nfs/dbraw/zinc/98/80/00/562988000.db2.gz GPRFBZZZKWQSKA-MRXNPFEDSA-N -1 3 428.430 0.680 1 30 ICEFHM COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](OC(C)=O)[C@@H]2C(=O)N[O-])cc1 ZINC000013537281 562992467 /nfs/dbraw/zinc/99/24/67/562992467.db2.gz IISMJBOLNRKABL-JJXSEGSLSA-N -1 3 444.462 0.025 1 30 ICEFHM CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)N[O-])cc1 ZINC000013561003 562994280 /nfs/dbraw/zinc/99/42/80/562994280.db2.gz PDYICDUZWJCQQF-MAUKXSAKSA-N -1 3 427.523 0.835 1 30 ICEFHM CCCCOc1ccc(S(=O)(=O)N2C[C@H](N3CCOCC3)C[C@@H]2C(=O)N[O-])cc1 ZINC000013561004 562994254 /nfs/dbraw/zinc/99/42/54/562994254.db2.gz PDYICDUZWJCQQF-CRAIPNDOSA-N -1 3 427.523 0.835 1 30 ICEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1cccnc1)C(=O)N[O-])C(C)(C)C ZINC000013802379 563008001 /nfs/dbraw/zinc/00/80/01/563008001.db2.gz SBRIIQLJHOIYAI-OWCLPIDISA-N -1 3 435.525 0.625 1 30 ICEFHM CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)N[O-])C1 ZINC000013804609 563008351 /nfs/dbraw/zinc/00/83/51/563008351.db2.gz QYFKTMNLZHLRIH-MRXNPFEDSA-N -1 3 445.494 0.439 1 30 ICEFHM CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)[C@H](C(=O)N[O-])C1 ZINC000013804612 563008299 /nfs/dbraw/zinc/00/82/99/563008299.db2.gz QYFKTMNLZHLRIH-INIZCTEOSA-N -1 3 445.494 0.439 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)C[C@@H]2C(=O)N[O-])cc1 ZINC000013804623 563008297 /nfs/dbraw/zinc/00/82/97/563008297.db2.gz BSHJFYSJFLAHQN-QGZVFWFLSA-N -1 3 425.507 0.982 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]2C(=O)N[O-])cc1 ZINC000013804625 563008306 /nfs/dbraw/zinc/00/83/06/563008306.db2.gz BSHJFYSJFLAHQN-KRWDZBQOSA-N -1 3 425.507 0.982 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)C[C@@H]2C(=O)N[O-])cc1 ZINC000013804644 563008322 /nfs/dbraw/zinc/00/83/22/563008322.db2.gz CRPDTHYTIJXWLZ-CQSZACIVSA-N -1 3 425.488 0.777 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)C[C@H]2C(=O)N[O-])cc1 ZINC000013804647 563008311 /nfs/dbraw/zinc/00/83/11/563008311.db2.gz CRPDTHYTIJXWLZ-AWEZNQCLSA-N -1 3 425.488 0.777 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)C[C@@H]2C(=O)N[O-])cc1 ZINC000013804698 563008329 /nfs/dbraw/zinc/00/83/29/563008329.db2.gz DOIKBNWTWCOTKR-GOSISDBHSA-N -1 3 448.501 0.785 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)C[C@H]2C(=O)N[O-])cc1 ZINC000013804701 563008356 /nfs/dbraw/zinc/00/83/56/563008356.db2.gz DOIKBNWTWCOTKR-SFHVURJKSA-N -1 3 448.501 0.785 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)C[C@@H]2C(=O)N[O-])cc1 ZINC000013804728 563008368 /nfs/dbraw/zinc/00/83/68/563008368.db2.gz CCVGKLVIMFBNBM-QGZVFWFLSA-N -1 3 440.522 0.872 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)C[C@H]2C(=O)N[O-])cc1 ZINC000013804731 563008364 /nfs/dbraw/zinc/00/83/64/563008364.db2.gz CCVGKLVIMFBNBM-KRWDZBQOSA-N -1 3 440.522 0.872 1 30 ICEFHM CCCN([C@H]1C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(OC)cc2)C1)S(C)(=O)=O ZINC000013835726 563012235 /nfs/dbraw/zinc/01/22/35/563012235.db2.gz CPBPQYOAJUZJNL-SWLSCSKDSA-N -1 3 435.524 0.004 1 30 ICEFHM CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)N[O-])cc1 ZINC000013835733 563012258 /nfs/dbraw/zinc/01/22/58/563012258.db2.gz YUFOYANNKICWEX-XJKSGUPXSA-N -1 3 429.495 0.265 1 30 ICEFHM CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)N[O-])cc1 ZINC000013835755 563012206 /nfs/dbraw/zinc/01/22/06/563012206.db2.gz IWJCPVCPLCTWHT-XJKSGUPXSA-N -1 3 447.535 0.148 1 30 ICEFHM CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)N[O-])cc1 ZINC000013835759 563012209 /nfs/dbraw/zinc/01/22/09/563012209.db2.gz NGILBKZKRQUURV-SWLSCSKDSA-N -1 3 440.478 0.006 1 30 ICEFHM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)N[O-])Cc1ccc(O)cc1 ZINC000013864277 563013569 /nfs/dbraw/zinc/01/35/69/563013569.db2.gz CHAFUQVXOKHDCA-APWZRJJASA-N -1 3 429.473 0.929 1 30 ICEFHM CN1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(NC(=N)N)c3c2)(C(=O)[O-])CC1 ZINC000014960808 563016049 /nfs/dbraw/zinc/01/60/49/563016049.db2.gz FZTVROFZUALKQE-UHFFFAOYSA-N -1 3 440.913 0.620 1 30 ICEFHM CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCS)C(=O)[O-] ZINC000026650884 563034606 /nfs/dbraw/zinc/03/46/06/563034606.db2.gz JSKMZRNSVVHODZ-HOTGVXAUSA-N -1 3 425.576 0.782 1 30 ICEFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2o1)[C@H](O)C(=O)N[O-] ZINC000026848259 563037719 /nfs/dbraw/zinc/03/77/19/563037719.db2.gz KZLOGGIKLPWTCN-HBFSDRIKSA-N -1 3 439.468 0.931 1 30 ICEFHM NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1nc2ccccc2s1)[C@H](O)C(=O)N[O-] ZINC000026851223 563037747 /nfs/dbraw/zinc/03/77/47/563037747.db2.gz MZPHSEVZVLKPSW-XUWXXGDYSA-N -1 3 442.497 0.534 1 30 ICEFHM CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC(N)=O)C(=O)N[O-] ZINC000027078506 563038985 /nfs/dbraw/zinc/03/89/85/563038985.db2.gz KUCCKIXXTYTZHG-PMPSAXMXSA-N -1 3 438.550 0.202 1 30 ICEFHM CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCOCC3)C[C@@H]2C(=O)N[O-])cc1 ZINC000027625212 563044650 /nfs/dbraw/zinc/04/46/50/563044650.db2.gz KUDBVBLUURDAMX-CTBJKRMSSA-N -1 3 440.522 0.822 1 30 ICEFHM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@@](C)(O)C(=O)N[O-] ZINC000027892400 563048060 /nfs/dbraw/zinc/04/80/60/563048060.db2.gz NKAFEKVEMSYZIX-SFYKDHMMSA-N -1 3 443.500 0.584 1 30 ICEFHM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@](C)(O)C(=O)N[O-] ZINC000027894435 563048054 /nfs/dbraw/zinc/04/80/54/563048054.db2.gz NKAFEKVEMSYZIX-YDHSSHFGSA-N -1 3 443.500 0.584 1 30 ICEFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CN1CCOCC1)C(=O)N[O-])c1ccccc1 ZINC000028226417 563051824 /nfs/dbraw/zinc/05/18/24/563051824.db2.gz DYKLASPWVUKEIT-QYZOEREBSA-N -1 3 434.537 0.706 1 30 ICEFHM CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)C)CC[C@@H]2C(=O)N[O-])cc1 ZINC000028339917 563052826 /nfs/dbraw/zinc/05/28/26/563052826.db2.gz DOFYUNJDVUXVMB-GOSISDBHSA-N -1 3 437.518 0.842 1 30 ICEFHM CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)C)CC[C@H]2C(=O)N[O-])cc1 ZINC000028339924 563052841 /nfs/dbraw/zinc/05/28/41/563052841.db2.gz DOFYUNJDVUXVMB-SFHVURJKSA-N -1 3 437.518 0.842 1 30 ICEFHM CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)C[C@@H]2C(=O)N[O-])cc1 ZINC000028526223 563056857 /nfs/dbraw/zinc/05/68/57/563056857.db2.gz YCIYENASUWAOBH-HXUWFJFHSA-N -1 3 444.513 0.864 1 30 ICEFHM CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC)C[C@@H]2C(=O)N[O-])cc1 ZINC000028528041 563057071 /nfs/dbraw/zinc/05/70/71/563057071.db2.gz CYIOQNVVHKTYRH-GOSISDBHSA-N -1 3 437.518 0.986 1 30 ICEFHM CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC)C[C@H]2C(=O)N[O-])cc1 ZINC000028528042 563057052 /nfs/dbraw/zinc/05/70/52/563057052.db2.gz CYIOQNVVHKTYRH-SFHVURJKSA-N -1 3 437.518 0.986 1 30 ICEFHM CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCO)cc2)[C@H]1C(=O)N[O-] ZINC000028571107 563059182 /nfs/dbraw/zinc/05/91/82/563059182.db2.gz MLHIPHSANXGLHI-INIZCTEOSA-N -1 3 428.532 0.841 1 30 ICEFHM COc1ccc(S(=O)(=O)N2CCN(c3ncc(C(=O)N[O-])s3)CC2)cc1OC ZINC000028963499 563070885 /nfs/dbraw/zinc/07/08/85/563070885.db2.gz GBYHFKMJQQDMBI-UHFFFAOYSA-N -1 3 428.492 0.790 1 30 ICEFHM Cn1cnc(S(=O)(=O)[N-][C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965356 563071008 /nfs/dbraw/zinc/07/10/08/563071008.db2.gz WRMWWYRDWRMJDG-MRXNPFEDSA-N -1 3 425.474 0.462 1 30 ICEFHM Cn1cnc(S(=O)(=O)[N-][C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965361 563070984 /nfs/dbraw/zinc/07/09/84/563070984.db2.gz WRMWWYRDWRMJDG-INIZCTEOSA-N -1 3 425.474 0.462 1 30 ICEFHM CCCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)N[O-])cc1 ZINC000028975044 563071445 /nfs/dbraw/zinc/07/14/45/563071445.db2.gz NGILBKZKRQUURV-IUODEOHRSA-N -1 3 440.478 0.006 1 30 ICEFHM CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000029038139 563071663 /nfs/dbraw/zinc/07/16/63/563071663.db2.gz YZXVQIOBIKCYRB-IRXDYDNUSA-N -1 3 436.534 0.271 1 30 ICEFHM COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(/C(N)=N/[O-])cc2)cc1 ZINC000034047418 563085476 /nfs/dbraw/zinc/08/54/76/563085476.db2.gz HTYBLKDBXIVZAV-UHFFFAOYSA-N -1 3 436.490 0.919 1 30 ICEFHM CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(C)(=O)=O)CC2)cc1 ZINC000034801897 563087496 /nfs/dbraw/zinc/08/74/96/563087496.db2.gz RNHOXGSFKJUDNY-UHFFFAOYSA-N -1 3 444.531 0.410 1 30 ICEFHM N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)NO ZINC000035075549 563089144 /nfs/dbraw/zinc/08/91/44/563089144.db2.gz YEJAVIRJCNETBI-ZETCQYMHSA-N -1 3 447.998 0.977 1 30 ICEFHM CO[C@]12[C@H]3N[C@H]3CN1c1c(c([O-])c(N=C3C=CC(=O)C=C3)c(C)c1O)[C@H]2COC(N)=O ZINC000038144775 563096263 /nfs/dbraw/zinc/09/62/63/563096263.db2.gz BUTUCRPJIYGXMX-YDBSYXHISA-N -1 3 426.429 0.869 1 30 ICEFHM O=C(N[O-])[C@H](CCCNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000040429524 563103311 /nfs/dbraw/zinc/10/33/11/563103311.db2.gz JCIYJOANUUNJFK-INIZCTEOSA-N -1 3 427.504 0.598 1 30 ICEFHM COc1ccc(CCC(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)N[O-])cc1OC ZINC000040899954 563110934 /nfs/dbraw/zinc/11/09/34/563110934.db2.gz KITOUJSPQKANAY-IRXDYDNUSA-N -1 3 442.472 0.936 1 30 ICEFHM O=C(N[O-])[C@H](CCCCNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000040953726 563114267 /nfs/dbraw/zinc/11/42/67/563114267.db2.gz HKMHBYGNETWHNU-KRWDZBQOSA-N -1 3 441.531 0.988 1 30 ICEFHM O=C(N[O-])[C@H](CNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000040976428 563115380 /nfs/dbraw/zinc/11/53/80/563115380.db2.gz HKDOGDQOXPWJEG-AWEZNQCLSA-N -1 3 435.430 0.096 1 30 ICEFHM O=C(N[O-])[C@@H](CNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000040976430 563115395 /nfs/dbraw/zinc/11/53/95/563115395.db2.gz HKDOGDQOXPWJEG-CQSZACIVSA-N -1 3 435.430 0.096 1 30 ICEFHM CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)[N-]c2ccccc2)O1 ZINC000043664071 563121105 /nfs/dbraw/zinc/12/11/05/563121105.db2.gz CFUVPDYBSZVVJV-CXTNEJHOSA-N -1 3 437.448 0.267 1 30 ICEFHM O=C(N[O-])[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000045253983 563126912 /nfs/dbraw/zinc/12/69/12/563126912.db2.gz YLTJCMLZAIRVFF-FHWLQOOXSA-N -1 3 445.520 0.420 1 30 ICEFHM O=C(N[O-])[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1 ZINC000045258513 563127509 /nfs/dbraw/zinc/12/75/09/563127509.db2.gz JRJYBZYDJRBFTK-FHWLQOOXSA-N -1 3 428.489 0.997 1 30 ICEFHM CN(C)C(=O)O[C@H]1C[C@H](C(=O)N[O-])[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)C1 ZINC000045261621 563127803 /nfs/dbraw/zinc/12/78/03/563127803.db2.gz VPNMZNYQFRFELQ-BZSNNMDCSA-N -1 3 433.509 0.228 1 30 ICEFHM CN1CCN(c2ccc(C(=O)NC(=O)NCCCCCC(=O)N[O-])cc2[N+](=O)[O-])CC1 ZINC000049046174 563136603 /nfs/dbraw/zinc/13/66/03/563136603.db2.gz KWMBXUBLZNWNEQ-UHFFFAOYSA-N -1 3 436.469 0.852 1 30 ICEFHM C[C@@H]1CCC(=O)C(O)=C([O-])C=CCc2cc(OC[C@H](O)CO)cc(O)c2C(=O)O[C@H]1C ZINC000049072502 563137878 /nfs/dbraw/zinc/13/78/78/563137878.db2.gz ONVZKBCMEQYVSA-YCXFBMDYSA-N -1 3 436.457 0.570 1 30 ICEFHM C[C@@H]1CCC([O-])=C(O)C(=O)C=CCc2cc(OC[C@H](O)CO)cc(O)c2C(=O)O[C@H]1C ZINC000049072502 563137877 /nfs/dbraw/zinc/13/78/77/563137877.db2.gz ONVZKBCMEQYVSA-YCXFBMDYSA-N -1 3 436.457 0.570 1 30 ICEFHM C[C@@H]1CCC(=O)C(O)=C([O-])C=CCc2cc(OC[C@@H](O)CO)cc(O)c2C(=O)O[C@H]1C ZINC000049072504 563137899 /nfs/dbraw/zinc/13/78/99/563137899.db2.gz ONVZKBCMEQYVSA-XDLGIMHPSA-N -1 3 436.457 0.570 1 30 ICEFHM C[C@@H]1CCC([O-])=C(O)C(=O)C=CCc2cc(OC[C@@H](O)CO)cc(O)c2C(=O)O[C@H]1C ZINC000049072504 563137897 /nfs/dbraw/zinc/13/78/97/563137897.db2.gz ONVZKBCMEQYVSA-XDLGIMHPSA-N -1 3 436.457 0.570 1 30 ICEFHM CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(N=C3C=CC(=O)C=C3)c(C)c1O)[C@@H]2COC(N)=O ZINC000053074451 563141053 /nfs/dbraw/zinc/14/10/53/563141053.db2.gz BUTUCRPJIYGXMX-SKVLZSBVSA-N -1 3 426.429 0.869 1 30 ICEFHM CO[C@@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(N=C3C=CC(=O)C=C3)c(C)c1O)[C@@H]2COC(N)=O ZINC000053074455 563141011 /nfs/dbraw/zinc/14/10/11/563141011.db2.gz BUTUCRPJIYGXMX-PGDDNOQISA-N -1 3 426.429 0.869 1 30 ICEFHM CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(N=C3C=CC(=O)C=C3)c(C)c1O)[C@H]2COC(N)=O ZINC000058533141 563143978 /nfs/dbraw/zinc/14/39/78/563143978.db2.gz BUTUCRPJIYGXMX-RQPRICHHSA-N -1 3 426.429 0.869 1 30 ICEFHM CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@H]2C(=O)N[O-])cc1 ZINC000058596220 563145685 /nfs/dbraw/zinc/14/56/85/563145685.db2.gz PDYICDUZWJCQQF-YJBOKZPZSA-N -1 3 427.523 0.835 1 30 ICEFHM COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2cccc(/C(N)=N\[O-])c2)cc1 ZINC000060049718 563146914 /nfs/dbraw/zinc/14/69/14/563146914.db2.gz KBDQTYYZGQNBID-UHFFFAOYSA-N -1 3 436.490 0.919 1 30 ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]c(=O)[nH]c4c3)NC(=O)[N-]C1=O)C2 ZINC000064549442 563155708 /nfs/dbraw/zinc/15/57/08/563155708.db2.gz HIGAESVQLVHANA-JOCHJYFZSA-N -1 3 431.408 0.451 1 30 ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC(N)=O)cc3)NC(=O)[N-]C1=O)C2 ZINC000064560748 563156314 /nfs/dbraw/zinc/15/63/14/563156314.db2.gz CIMXKGKYBNXAKQ-HSZRJFAPSA-N -1 3 432.436 0.309 1 30 ICEFHM C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(O)cc3)cc2)CC1)C(=O)N[O-] ZINC000066073995 563157278 /nfs/dbraw/zinc/15/72/78/563157278.db2.gz VDIMAFIACGSBAY-IIBYNOLFSA-N -1 3 438.484 0.878 1 30 ICEFHM C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[O-])C(=O)NO ZINC000066111865 563158909 /nfs/dbraw/zinc/15/89/09/563158909.db2.gz ZTNNRXFRYLKQJB-JSGCOSHPSA-N -1 3 425.442 0.150 1 30 ICEFHM COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)N[O-])cc3CN2C(=O)CN)cc1 ZINC000072104724 563162916 /nfs/dbraw/zinc/16/29/16/563162916.db2.gz SVRNOPFRLZARCJ-SFHVURJKSA-N -1 3 428.445 0.430 1 30 ICEFHM COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)N[O-])cc3CN2C(=O)[C@H](C)N)cc1 ZINC000072104726 563162936 /nfs/dbraw/zinc/16/29/36/563162936.db2.gz FDIXDVXLQRQXTA-DJJJIMSYSA-N -1 3 442.472 0.819 1 30 ICEFHM C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)c(O)c([O-])cc3O)C(=O)[C@@]2(O)[C@@H](O)O1 ZINC000072178809 563166360 /nfs/dbraw/zinc/16/63/60/563166360.db2.gz PLTDHXZQZPWZBC-QWOQCBQGSA-N -1 3 432.381 0.645 1 30 in-vitro ICEFHM COc1ccc(S(=O)(=O)N(Cc2cn(CCF)nn2)[C@@H](C(=O)N[O-])C(C)C)cc1 ZINC000084652304 563174912 /nfs/dbraw/zinc/17/49/12/563174912.db2.gz LOPZANGJCBIBLO-MRXNPFEDSA-N -1 3 429.474 0.977 1 30 ICEFHM COc1ccc([C@H]2CC(=O)c3c([O-])cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc3O2)cc1 ZINC000095486127 291314234 /nfs/dbraw/zinc/31/42/34/291314234.db2.gz DMPZEZRVMODILP-XUKPLFAISA-N -1 3 448.424 0.129 1 30 biogenic,in-vitro ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4C)NC(=O)[N-]C1=O)C2 ZINC000096173516 563195982 /nfs/dbraw/zinc/19/59/82/563195982.db2.gz FYIRGASZSQQNLR-HSZRJFAPSA-N -1 3 444.451 0.750 1 30 ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(=O)[nH]n4C)NC(=O)[N-]C1=O)C2 ZINC000096173519 563195962 /nfs/dbraw/zinc/19/59/62/563195962.db2.gz YYHHTNFLRDIRJO-HSZRJFAPSA-N -1 3 445.435 0.873 1 30 ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(=O)[nH]n(C)c4c3)NC(=O)[N-]C1=O)C2 ZINC000096173520 563195964 /nfs/dbraw/zinc/19/59/64/563195964.db2.gz BIVKESNWLPUQJF-HSZRJFAPSA-N -1 3 445.435 0.873 1 30 ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)[nH][nH]c4=O)NC(=O)[N-]C1=O)C2 ZINC000096173521 563195955 /nfs/dbraw/zinc/19/59/55/563195955.db2.gz JYAFYSVNZMUUKS-JOCHJYFZSA-N -1 3 431.408 0.863 1 30 ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)nn(C)c4c3)NC(=O)[N-]C1=O)C2 ZINC000096173522 563195971 /nfs/dbraw/zinc/19/59/71/563195971.db2.gz XCEQFNMMPTYJEH-HSZRJFAPSA-N -1 3 444.451 0.750 1 30 ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cncn4)cc3)NC(=O)[N-]C1=O)C2 ZINC000096173596 563195986 /nfs/dbraw/zinc/19/59/86/563195986.db2.gz OMAZILQNKVQPEO-HSZRJFAPSA-N -1 3 442.435 0.862 1 30 ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(OC)nc3OC)NC(=O)[N-]C1=O)C2 ZINC000096173697 563195993 /nfs/dbraw/zinc/19/59/93/563195993.db2.gz GUOOARDVBFVSBV-JOCHJYFZSA-N -1 3 436.424 0.693 1 30 ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)n[nH]c4c3)NC(=O)[N-]C1=O)C2 ZINC000096173703 563195988 /nfs/dbraw/zinc/19/59/88/563195988.db2.gz JPSFKRZRXRUYJN-JOCHJYFZSA-N -1 3 430.424 0.739 1 30 ICEFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]nc(N)c4c3)NC(=O)[N-]C1=O)C2 ZINC000096173704 563195980 /nfs/dbraw/zinc/19/59/80/563195980.db2.gz IPVXJEWAHXFHHP-JOCHJYFZSA-N -1 3 430.424 0.739 1 30 ICEFHM CC(C)[C@H](NC(=O)CN1c2ccc(Br)cc2C2(OCCO2)C1=O)C(=O)N[O-] ZINC000096258372 563196568 /nfs/dbraw/zinc/19/65/68/563196568.db2.gz HPQNYUDCDSBCAB-AWEZNQCLSA-N -1 3 442.266 0.642 1 30 ICEFHM CN1C[C@@H](OC(=O)N2CCC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000096308875 563197388 /nfs/dbraw/zinc/19/73/88/563197388.db2.gz KSBCPHOBEZMZNM-FHWLQOOXSA-N -1 3 445.520 0.372 1 30 ICEFHM CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)C[C@H]2C(=O)N[O-])cc1 ZINC000253640293 581093752 /nfs/dbraw/zinc/09/37/52/581093752.db2.gz YCIYENASUWAOBH-FQEVSTJZSA-N -1 3 444.513 0.864 1 30 ICEFHM