smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(C4=COCCO4)o3)cc2)C1 ZINC000011634819 562978895 /nfs/dbraw/zinc/97/88/95/562978895.db2.gz WASWTIOEXMNZOY-ZDUSSCGKSA-N -1 3 434.474 2.088 3 0 IEAFHM Cc1cc(C)n2nc(C(=O)N3CCC[C@H](C[N-]S(=O)(=O)c4cccs4)C3)cc2n1 ZINC000012051469 562980624 /nfs/dbraw/zinc/98/06/24/562980624.db2.gz PZBXQEKALWIWBJ-OAHLLOKOSA-N -1 3 433.559 2.238 3 0 IEAFHM C[C@H]1CN(c2cc3c(c(N)c2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CCN1 ZINC000013649663 562998977 /nfs/dbraw/zinc/99/89/77/562998977.db2.gz QCMWWTVKMMAPML-JTQLQIEISA-N -1 3 432.402 2.487 1 0 IEAFHM NC(=[NH2+])c1ccc(-c2csc(N(CCCC(=O)[O-])C3CCN(CC(=O)[O-])CC3)n2)cc1 ZINC000013765839 563005610 /nfs/dbraw/zinc/00/56/10/563005610.db2.gz OQCZUOBRJHZFIL-UHFFFAOYSA-N -1 3 445.545 2.314 1 0 IEAFHM COC(=O)[C@H](C)N[P@@](=O)(OC/C=C\Cn1cnc2c1nc[n-]c2=O)Oc1ccccc1 ZINC000026279111 563030631 /nfs/dbraw/zinc/03/06/31/563030631.db2.gz HGXRWQIKXWHVAU-PJGGZKHXSA-N -1 3 447.388 2.031 1 0 IEAFHM CN(CCN(C)S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc2ccccc2n1 ZINC000027768164 563047099 /nfs/dbraw/zinc/04/70/99/563047099.db2.gz BCDNDQQWTUJSOH-UHFFFAOYSA-N -1 3 448.570 2.363 1 0 IEAFHM O=C(OCCOCCOCCOCCO)c1cccc2oc(-c3ccccc3[O-])nc21 ZINC000029131980 563075644 /nfs/dbraw/zinc/07/56/44/563075644.db2.gz FIOISZNTIHRFJO-UHFFFAOYSA-N -1 3 431.441 2.399 1 0 IEAFHM CC(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(NC(=N)N)c2)cc1)C(=O)[O-] ZINC000029248068 563077272 /nfs/dbraw/zinc/07/72/72/563077272.db2.gz XOCAITJQZBYGFQ-KRWDZBQOSA-N -1 3 427.461 2.375 1 0 IEAFHM Cc1cc([C@@H](C)Nc2ccccc2-c2nnn[n-]2)c2nc(N3CCOCC3)cc(=O)n2c1 ZINC000038839887 563098447 /nfs/dbraw/zinc/09/84/47/563098447.db2.gz VOKGKARHNCQWAZ-OAHLLOKOSA-N -1 3 432.488 2.193 1 0 IEAFHM Cc1cc([C@@H](C)Nc2ccccc2-c2nn[n-]n2)c2nc(N3CCOCC3)cc(=O)n2c1 ZINC000038839887 563098448 /nfs/dbraw/zinc/09/84/48/563098448.db2.gz VOKGKARHNCQWAZ-OAHLLOKOSA-N -1 3 432.488 2.193 1 0 IEAFHM CCCC1=C([O-])N([C@@H](CCC(=O)OC)Sc2ccc(OC)cc2)S(=O)(=O)N1C ZINC000040875997 563109423 /nfs/dbraw/zinc/10/94/23/563109423.db2.gz MVPOBHQSLZOJDK-JKSUJKDBSA-N -1 3 430.548 2.254 1 0 IEAFHM CC(C)NC(=O)CC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC(C)C ZINC000040897591 563110664 /nfs/dbraw/zinc/11/06/64/563110664.db2.gz WBUPWRCLPHHIKH-CQSZACIVSA-N -1 3 438.377 2.470 1 0 IEAFHM CCN1C2=N[C@@H]3CCC[C@@H]3N2[C@@H]2N=CN(Cc3ccc([O-])c(Br)c3)[C@@H]2C1=O ZINC000040938399 563113148 /nfs/dbraw/zinc/11/31/48/563113148.db2.gz UJWIAPHNKMQZCP-OHFALNGGSA-N -1 3 432.322 2.148 1 0 IEAFHM CCN1C2=N[C@@H]3CCC[C@@H]3N2[C@@H]2N=CN(Cc3ccc([O-])c(Br)c3)[C@H]2C1=O ZINC000040938401 563113156 /nfs/dbraw/zinc/11/31/56/563113156.db2.gz UJWIAPHNKMQZCP-WTTBNOFXSA-N -1 3 432.322 2.148 1 0 IEAFHM CC(=O)SCC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCCN(C)C)cc2)nc1 ZINC000045495462 563134313 /nfs/dbraw/zinc/13/43/13/563134313.db2.gz VDMDJOLMMKEIRQ-UHFFFAOYSA-N -1 3 437.543 2.285 1 0 IEAFHM C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N(CCO)C3)O2 ZINC000013367794 562985822 /nfs/dbraw/zinc/98/58/22/562985822.db2.gz PAILZINGRRXKCY-RNIWIPBASA-N -1 3 445.556 2.218 1 0 IEAFHM CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ncccc4[O-])cc3)cc2n(C)c1=O ZINC000013678932 563000751 /nfs/dbraw/zinc/00/07/51/563000751.db2.gz YEIYMAQXUQPVOE-UHFFFAOYSA-N -1 3 449.467 2.223 1 0 IEAFHM COC(=O)[C@@H](C)N[P@@](=O)(OCC=C=Cn1cnc2c1nc[n-]c2=O)Oc1ccccc1 ZINC000026269723 563030349 /nfs/dbraw/zinc/03/03/49/563030349.db2.gz QKKZHFYFOSZJAV-LNCYIUMNSA-N -1 3 445.372 2.100 1 0 IEAFHM N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)[O-])cc1)Cc1ccccc1F ZINC000028379121 563054066 /nfs/dbraw/zinc/05/40/66/563054066.db2.gz NQCPHLGHRPZTLE-QUCCMNQESA-N -1 3 427.476 2.091 1 0 IEAFHM CC(C)OC(=O)N[C@H](Cc1ccc(NC(=O)c2cccc(NC(=N)N)c2)cc1)C(=O)[O-] ZINC000029248074 563077268 /nfs/dbraw/zinc/07/72/68/563077268.db2.gz XOCAITJQZBYGFQ-QGZVFWFLSA-N -1 3 427.461 2.375 1 0 IEAFHM COc1cc(C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)cc(OC)c1[O-] ZINC000035934392 563090450 /nfs/dbraw/zinc/09/04/50/563090450.db2.gz TUYATMIGLCAYDA-WAQFEYKTSA-N -1 3 441.436 2.328 1 0 IEAFHM CC(C)NC(=O)CC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC(C)C ZINC000040897588 563110677 /nfs/dbraw/zinc/11/06/77/563110677.db2.gz WBUPWRCLPHHIKH-AWEZNQCLSA-N -1 3 438.377 2.470 1 0 IEAFHM NC(=O)c1ccc(N2CC[C@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000045350940 563132265 /nfs/dbraw/zinc/13/22/65/563132265.db2.gz ZLADJJKLKTWOER-CFNZNRNTSA-N -1 3 443.909 2.335 1 0 IEAFHM O=C1[N-]C(=O)[C@@](CN2Cc3cc(OCc4ccncc4)ccc3C2=O)(c2ccc(F)cc2)N1 ZINC000049070770 563137788 /nfs/dbraw/zinc/13/77/88/563137788.db2.gz KUGLIACWEJGELJ-XMMPIXPASA-N -1 3 446.438 2.490 1 0 IEAFHM CSc1nn(-c2ccccc2)c2nc(CNc3ccc(S(N)(=O)=O)cc3)[n-]c(=O)c12 ZINC000064447737 563153301 /nfs/dbraw/zinc/15/33/01/563153301.db2.gz VWOROLAIAIKWQM-UHFFFAOYSA-N -1 3 442.526 2.090 1 0 IEAFHM Cc1c(=O)n(C)c2nc[n-]c(=O)c2c1Nc1ccc(I)cc1F ZINC000096167555 563195201 /nfs/dbraw/zinc/19/52/01/563195201.db2.gz YYIJQLXUSZWHSA-UHFFFAOYSA-N -1 3 426.189 2.418 1 0 IEAFHM CCOCCCNC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692559 562975564 /nfs/dbraw/zinc/97/55/64/562975564.db2.gz CWJHXBLLFIRODL-KRWDZBQOSA-N -1 3 448.570 2.124 3 0 IEAFHM CC(C)(C)NC(=O)N[C@H](Cc1ccc(NC(=O)c2cccc(NC(=N)N)c2)cc1)C(=O)[O-] ZINC000029247523 563077172 /nfs/dbraw/zinc/07/71/72/563077172.db2.gz NYIZCWIYRUTEKV-QGZVFWFLSA-N -1 3 440.504 2.338 1 0 IEAFHM COc1cccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)[N-]S(=O)(=O)[C@H]3C[C@@H]4C=C[C@@]32O4)c1 ZINC000036383010 563094131 /nfs/dbraw/zinc/09/41/31/563094131.db2.gz MPKZBFYOPOARMA-DDTUGOMQSA-N -1 3 441.505 2.231 3 0 IEAFHM CCCC1=C([O-])N([C@H](CCC(=O)OC)Sc2ccc(OC)cc2)S(=O)(=O)N1C ZINC000040876000 563109400 /nfs/dbraw/zinc/10/94/00/563109400.db2.gz MVPOBHQSLZOJDK-HOTGVXAUSA-N -1 3 430.548 2.254 1 0 IEAFHM COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCS(=O)(=O)[O-])CC1 ZINC000043023859 563117357 /nfs/dbraw/zinc/11/73/57/563117357.db2.gz RAVVCCLPZXTGMZ-UHFFFAOYSA-N -1 3 433.958 2.183 1 0 IEAFHM N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)Nc1ccc(C(=O)[O-])cc1)Cc1cc(F)c(F)cc1F ZINC000045496484 563134498 /nfs/dbraw/zinc/13/44/98/563134498.db2.gz MAOCREITXFWXQB-ACJLOTCBSA-N -1 3 448.401 2.287 1 0 IEAFHM O=C([N-]C1=NC(=O)CS1)[C@@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 ZINC000049803559 563140128 /nfs/dbraw/zinc/14/01/28/563140128.db2.gz YSVSJBWRQQHQBO-KRWDZBQOSA-N -1 3 436.555 2.269 1 0 IEAFHM COc1ccc([C@@H](CC(=O)[O-])NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1 ZINC000058538222 563144066 /nfs/dbraw/zinc/14/40/66/563144066.db2.gz RVABLDVEIYLIRF-HXUWFJFHSA-N -1 3 425.485 2.392 1 0 IEAFHM C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H](C)[C@H]2C(=O)c2c([O-])c([C@@]3(O)CCC(=O)C[C@H]3O)c[nH]c2=O)C1 ZINC000095586135 563189161 /nfs/dbraw/zinc/18/91/61/563189161.db2.gz JBHMFFSKSHTICZ-SPEVKLISSA-N -1 3 429.513 2.439 1 0 IEAFHM COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N(C)C)cn2)cc(-c2nccc(=O)[n-]2)c1 ZINC000096273783 563196942 /nfs/dbraw/zinc/19/69/42/563196942.db2.gz UQFUOGIWCIAKAA-ZDUSSCGKSA-N -1 3 425.445 2.135 1 0 IEAFHM C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(C4=COCCO4)o3)cc2)C1 ZINC000011634815 562978900 /nfs/dbraw/zinc/97/89/00/562978900.db2.gz SQRHNNJMSDYZCJ-KBPBESRZSA-N -1 3 448.501 2.334 1 0 IEAFHM COc1ccc(NC(=O)c2[n-]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000015952236 563020327 /nfs/dbraw/zinc/02/03/27/563020327.db2.gz CBIPPNBYZOCBGY-UHFFFAOYSA-N -1 3 429.477 2.364 3 0 IEAFHM COc1ccc(NC(=O)c2nc[n-]c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000015952236 563020329 /nfs/dbraw/zinc/02/03/29/563020329.db2.gz CBIPPNBYZOCBGY-UHFFFAOYSA-N -1 3 429.477 2.364 3 0 IEAFHM Nc1cc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCNCC4)c(F)c32)c(F)cc1F ZINC000029564014 563082483 /nfs/dbraw/zinc/08/24/83/563082483.db2.gz UXVGKGJGRAHQNE-UHFFFAOYSA-N -1 3 436.365 2.237 1 0 IEAFHM N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(C(=O)[O-])c2)CC1)Cc1cc(F)c(F)cc1F ZINC000036479653 563095502 /nfs/dbraw/zinc/09/55/02/563095502.db2.gz LJDGJZNBWICGDO-MRXNPFEDSA-N -1 3 449.429 2.047 1 0 IEAFHM CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)c2oc(CO)cc(=O)c2O[C@]1([O-])C(F)(F)F ZINC000095559026 563181868 /nfs/dbraw/zinc/18/18/68/563181868.db2.gz DBKSKPODNPGURY-DOXZYTNZSA-N -1 3 444.358 2.095 1 0 IEAFHM Nc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)c2nc3c([n-]c(=S)[nH]c3=O)[nH]2)cc1 ZINC000005545766 562944249 /nfs/dbraw/zinc/94/42/49/562944249.db2.gz GUUQPBLJSNNXBS-QPEQYQDCSA-N -1 3 448.464 2.174 1 0 IEAFHM O=CN([O-])[C@H](CO)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000013471939 562987876 /nfs/dbraw/zinc/98/78/76/562987876.db2.gz VWWHTVYUWIWLPA-GFCCVEGCSA-N -1 3 435.376 2.360 1 0 IEAFHM COC(=O)[C@@H](C)N[P@](=O)(OC/C=C\Cn1cnc2c1nc[n-]c2=O)Oc1ccccc1 ZINC000026279117 563030629 /nfs/dbraw/zinc/03/06/29/563030629.db2.gz HGXRWQIKXWHVAU-OWWUWSSBSA-N -1 3 447.388 2.031 1 0 IEAFHM CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(C(=O)NC)n(Cc3ccc([O-])c(Cl)c3)c2C1=O ZINC000028264373 563052456 /nfs/dbraw/zinc/05/24/56/563052456.db2.gz FTOJUJFKGZQBQW-KGLIPLIRSA-N -1 3 442.907 2.223 1 0 IEAFHM CC(C)(C)NC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(NC(=N)N)c2)cc1)C(=O)[O-] ZINC000029247518 563077189 /nfs/dbraw/zinc/07/71/89/563077189.db2.gz NYIZCWIYRUTEKV-KRWDZBQOSA-N -1 3 440.504 2.338 1 0 IEAFHM C[C@H](CO)Nc1cc([N-]S(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1 ZINC000034072624 563085418 /nfs/dbraw/zinc/08/54/18/563085418.db2.gz KSNXUQRPDJFHTM-LLVKDONJSA-N -1 3 445.517 2.202 1 0 IEAFHM COC(=O)[C@@H](CC(C)C)[N-]S(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC ZINC000036382891 563094117 /nfs/dbraw/zinc/09/41/17/563094117.db2.gz WDFQRUGPPWZGSQ-MOPGFXCFSA-N -1 3 442.578 2.498 3 0 IEAFHM [O-]c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCOCC2)n1 ZINC000073160253 563169373 /nfs/dbraw/zinc/16/93/73/563169373.db2.gz AVINCSKSPOENJS-UHFFFAOYSA-N -1 3 432.431 2.132 1 0 IEAFHM O=C(CCC(=O)N1CCNCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)[N-]C5=O)CCC4 ZINC000073225030 563171156 /nfs/dbraw/zinc/17/11/56/563171156.db2.gz CWYBOMZPIGUTEV-UHFFFAOYSA-N -1 3 444.491 2.088 1 0 IEAFHM CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)c2oc(CO)cc(=O)c2O[C@]1([O-])C(F)(F)F ZINC000095560194 563182198 /nfs/dbraw/zinc/18/21/98/563182198.db2.gz JGPVDMQJJVPTJR-DOXZYTNZSA-N -1 3 428.359 2.395 1 0 IEAFHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc3cc(Br)ccc3n3nnnc23)S1 ZINC000096931760 563198707 /nfs/dbraw/zinc/19/87/07/563198707.db2.gz ZGAOWOMUISSGER-AWEZNQCLSA-N -1 3 434.279 2.041 1 0 IEAFHM COc1cc([C@H]2SCC(=O)N2[N-]C(=O)c2ccc(NC(C)=O)cc2OC)ccc1O ZINC000001660545 562924234 /nfs/dbraw/zinc/92/42/34/562924234.db2.gz XVIPIIATAHTROV-HXUWFJFHSA-N -1 3 431.470 2.287 1 0 IEAFHM Cc1cc(C)n2nc(C(=O)N3CCC[C@@H](C[N-]S(=O)(=O)c4cccs4)C3)cc2n1 ZINC000012051466 562980589 /nfs/dbraw/zinc/98/05/89/562980589.db2.gz PZBXQEKALWIWBJ-HNNXBMFYSA-N -1 3 433.559 2.238 3 0 IEAFHM CCCc1c(COc2ccc(Cc3nnn(Cc4nnn[n-]4)n3)cc2)ccc(C(C)=O)c1O ZINC000013824188 563010436 /nfs/dbraw/zinc/01/04/36/563010436.db2.gz GLEDJLRNICFTON-UHFFFAOYSA-N -1 3 448.487 2.265 1 0 IEAFHM CCO[P@](=O)(CNC(C)=O)N[C@@H](Cc1ccccc1)N[C@@H](CCSC)C(=O)[O-] ZINC000028223994 563051757 /nfs/dbraw/zinc/05/17/57/563051757.db2.gz HBPDXBYVKDZYAK-JKFGOPGYSA-N -1 3 431.495 2.264 1 0 IEAFHM COC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC ZINC000036382962 563094111 /nfs/dbraw/zinc/09/41/11/563094111.db2.gz WDFQRUGPPWZGSQ-OALUTQOASA-N -1 3 442.578 2.498 3 0 IEAFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccccn4)cc3)NC(=O)[N-]C1=O)C2 ZINC000058590591 563145421 /nfs/dbraw/zinc/14/54/21/563145421.db2.gz JMIRNYQKOOQOBS-DEOSSOPVSA-N -1 3 428.448 2.448 1 0 IEAFHM CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1NC(=O)CCN1CCOCC1 ZINC000073223639 563170932 /nfs/dbraw/zinc/17/09/32/563170932.db2.gz WURSGCMBSCSYOG-UHFFFAOYSA-N -1 3 446.504 2.287 1 0 IEAFHM COC(=O)[C@]1(Cc2ccc3c(c2)C[C@H](O)C(C)(C)O3)OC(=O)C([O-])=C1c1ccc(O)cc1 ZINC000084724161 563178093 /nfs/dbraw/zinc/17/80/93/563178093.db2.gz NSXYYYUKWBLFQH-MHECFPHRSA-N -1 3 440.448 2.447 1 0 IEAFHM C[C@@H](O)[C@@H]1C(=O)[N-]C2=Nc3ccc(OCCCC(=O)N(C)C4CCCCC4)cc3CN21 ZINC000026936507 563037879 /nfs/dbraw/zinc/03/78/79/563037879.db2.gz HCBHJNHOGXHCLR-QVKFZJNVSA-N -1 3 428.533 2.319 1 0 IEAFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccnc(N)c4)cc3)NC(=O)[N-]C1=O)C2 ZINC000058590512 563145352 /nfs/dbraw/zinc/14/53/52/563145352.db2.gz BLBSVSQAGPCYLR-DEOSSOPVSA-N -1 3 443.463 2.030 1 0 IEAFHM CCCCN1CCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)[N-]C(=O)NC2=O)CC1 ZINC000072106114 563162984 /nfs/dbraw/zinc/16/29/84/563162984.db2.gz XMLQRYVULFQRSB-UHFFFAOYSA-N -1 3 436.512 2.458 1 0 IEAFHM COC(=O)Nc1nc2ccc(S(=O)(=O)NCc3ccc(Br)cc3)cc2[n-]1 ZINC000084605068 563174191 /nfs/dbraw/zinc/17/41/91/563174191.db2.gz XTZIBKXJLYCYAZ-UHFFFAOYSA-N -1 3 439.291 2.404 1 0 IEAFHM COC(=O)Nc1nc2cc(S(=O)(=O)NCc3ccc(Br)cc3)ccc2[n-]1 ZINC000084605068 563174193 /nfs/dbraw/zinc/17/41/93/563174193.db2.gz XTZIBKXJLYCYAZ-UHFFFAOYSA-N -1 3 439.291 2.404 1 0 IEAFHM CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)c2oc(CO)cc(=O)c2O[C@]1([O-])C(F)(F)F ZINC000095559028 563181923 /nfs/dbraw/zinc/18/19/23/563181923.db2.gz 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O=C1[N-]C(=O)[C@](CN2Cc3cc(OCc4ccncc4)ccc3C2=O)(c2ccc(F)cc2)N1 ZINC000049070771 563137821 /nfs/dbraw/zinc/13/78/21/563137821.db2.gz KUGLIACWEJGELJ-DEOSSOPVSA-N -1 3 446.438 2.490 1 0 IEAFHM C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H](C)[C@H]2C(=O)c2c([O-])c([C@]3(O)CCC(=O)C[C@@H]3O)c[nH]c2=O)C1 ZINC000095586132 563189147 /nfs/dbraw/zinc/18/91/47/563189147.db2.gz JBHMFFSKSHTICZ-YNMFTQMLSA-N -1 3 429.513 2.439 1 0 IEAFHM CCOCCCNC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692558 562975587 /nfs/dbraw/zinc/97/55/87/562975587.db2.gz CWJHXBLLFIRODL-QGZVFWFLSA-N -1 3 448.570 2.124 3 0 IEAFHM C[C@@H]1CN(c2cc3c(c(N)c2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CCN1 ZINC000013649661 562998981 /nfs/dbraw/zinc/99/89/81/562998981.db2.gz QCMWWTVKMMAPML-SNVBAGLBSA-N -1 3 432.402 2.487 1 0 IEAFHM Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH][n-]c(=O)c2c1 ZINC000013818867 563009772 /nfs/dbraw/zinc/00/97/72/563009772.db2.gz IMZQOJBVWCOHFL-UHFFFAOYSA-N -1 3 432.484 2.105 1 0 IEAFHM N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)Nc1ccc(C(=O)[O-])cc1)Cc1cc(F)c(F)cc1F ZINC000045496486 563134486 /nfs/dbraw/zinc/13/44/86/563134486.db2.gz MAOCREITXFWXQB-FZKQIMNGSA-N -1 3 448.401 2.287 1 0 IEAFHM COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccncc4)cc3)NC(=O)[N-]C1=O)C2 ZINC000058590510 563145371 /nfs/dbraw/zinc/14/53/71/563145371.db2.gz UNCBVXXZWZQBOV-DEOSSOPVSA-N -1 3 428.448 2.448 1 0 IEAFHM CS(=O)(=O)N1CCC(c2cc([N-]c3nccn4c(-c5cn[nH]c5)cnc34)sn2)CC1 ZINC000072109209 563163267 /nfs/dbraw/zinc/16/32/67/563163267.db2.gz DEYRVWAAPWPOND-UHFFFAOYSA-N -1 3 444.546 2.459 1 0 IEAFHM CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)C(C)C)c(OCc2c[nH]cn2)c1)C(=O)[O-] ZINC000072142509 563164824 /nfs/dbraw/zinc/16/48/24/563164824.db2.gz JPXKGMXKGGSBMN-AGRHKRQWSA-N -1 3 445.520 2.140 1 0 IEAFHM COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N(C)C)nc2)cc(-c2nccc(=O)[n-]2)c1 ZINC000096273781 563196924 /nfs/dbraw/zinc/19/69/24/563196924.db2.gz HBIFNWXYLNVLIK-ZDUSSCGKSA-N -1 3 425.445 2.135 1 0 IEAFHM 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