smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c(=O)n(C[C@@]2(CO)C[C@@H]2CO)cc1I ZINC000000592581 210249991 /nfs/dbraw/zinc/24/99/91/210249991.db2.gz JSGIWNISLYMYGA-LHLIQPBNSA-N 0 0 352.128 -0.868 1 0 FBAFRN CCCCCCOc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(N)n1 ZINC000001555064 206888588 /nfs/dbraw/zinc/88/85/88/206888588.db2.gz HMRUHHFLIMYEAF-OXUWNYNTSA-N 0 0 367.406 -0.021 1 0 FBAFRN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)C2)cc1I ZINC000001573235 210360082 /nfs/dbraw/zinc/36/00/82/210360082.db2.gz NEWOWXPKUVLDTM-HAFWLYHUSA-N 0 0 352.128 -0.555 1 0 FBAFRN CO[C@@H]1N([C@@H]2C[C@@H](O)[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(F)Br ZINC000001639718 204015334 /nfs/dbraw/zinc/01/53/34/204015334.db2.gz JXBABPBZPSKYSI-SZKCDQRNSA-N 0 0 357.132 -0.960 1 0 FBAFRN O=c1c2nn3c(nn2c(=O)n1-c1ccccc1)c(=O)n(-c1ccccc1)c3=O ZINC000001643089 206891081 /nfs/dbraw/zinc/89/10/81/206891081.db2.gz HIGIECWFVNHHFZ-UHFFFAOYSA-N 0 0 374.316 -0.558 1 0 FBAFRN CCOC(=O)[C@H](SCCO)[C@H](C(=O)OCC)n1ccc(=O)[nH]c1=O ZINC000001647371 206891476 /nfs/dbraw/zinc/89/14/76/206891476.db2.gz XQNVZIILBXADRV-GHMZBOCLSA-N 0 0 360.388 -0.702 1 0 FBAFRN CCOC(=O)[C@@H](SCCO)[C@H](C(=O)OCC)n1cc(C)c(=O)[nH]c1=O ZINC000001647373 206891547 /nfs/dbraw/zinc/89/15/47/206891547.db2.gz RIIWRFCCEWJCCI-MNOVXSKESA-N 0 0 374.415 -0.394 1 0 FBAFRN CCOC(=O)[C@H](SCCO)[C@H](C(=O)OCC)n1cc(C)c(=O)[nH]c1=O ZINC000001647375 210364513 /nfs/dbraw/zinc/36/45/13/210364513.db2.gz RIIWRFCCEWJCCI-GHMZBOCLSA-N 0 0 374.415 -0.394 1 0 FBAFRN CCOC(=O)[C@H](SCCO)[C@@H](C(=O)OCC)n1cc(C)c(=O)[nH]c1=O ZINC000001647376 210364595 /nfs/dbraw/zinc/36/45/95/210364595.db2.gz RIIWRFCCEWJCCI-WDEREUQCSA-N 0 0 374.415 -0.394 1 0 FBAFRN CCOC(=O)[C@@H](SCCO)[C@H](C(=O)OCC)n1ccc(N)nc1=O ZINC000001647381 204016951 /nfs/dbraw/zinc/01/69/51/204016951.db2.gz XZWBNFSXIWTASY-MNOVXSKESA-N 0 0 359.404 -0.413 1 0 FBAFRN CCOC(=O)[C@H](SCCO)[C@H](C(=O)OCC)n1ccc(N)nc1=O ZINC000001647383 204016625 /nfs/dbraw/zinc/01/66/25/204016625.db2.gz XZWBNFSXIWTASY-GHMZBOCLSA-N 0 0 359.404 -0.413 1 0 FBAFRN CC(=O)O[C@@H]1[C@@H](OC(C)=O)CO[C@H](n2nc(N)nc2C)[C@H]1OC(C)=O ZINC000001656951 204016062 /nfs/dbraw/zinc/01/60/62/204016062.db2.gz RNEMBXSCJLFPLG-RNJOBUHISA-N 0 0 356.335 -0.507 1 0 FBAFRN CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCc1c[nH+]c(N)[nH]1 ZINC000001890854 560185208 /nfs/dbraw/zinc/18/52/08/560185208.db2.gz ANTVWDOUZRJATD-SRVKXCTJSA-N 0 0 367.406 -0.576 1 0 in-vitro FBAFRN CNC(=O)[C@H]1S[C@@H](n2cnc3c2nc(Cl)nc3NC)[C@H](O)[C@@H]1O ZINC000003817169 204111351 /nfs/dbraw/zinc/11/13/51/204111351.db2.gz KQEDWUPJFFHILG-QMWPFBOUSA-N 0 0 358.811 -0.397 1 0 FBAFRN CCN[C@H]1CN(CCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000003870424 210150368 /nfs/dbraw/zinc/15/03/68/210150368.db2.gz XACIEZJJSXJZMD-VIFPVBQESA-N 0 0 369.490 -0.303 1 0 in-vivo FBAFRN CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-] ZINC000003952423 204116406 /nfs/dbraw/zinc/11/64/06/204116406.db2.gz ZFCGPWGFGUDLHO-UHFZAUJKSA-N 0 0 357.407 -0.613 1 0 FBAFRN CC(=CCNc1ncnc2nc[nH]c21)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000004096071 560193806 /nfs/dbraw/zinc/19/38/06/560193806.db2.gz BTXBYCHDVZGXMF-IEDJDMPFSA-N 0 0 351.363 -0.833 1 0 in-vitro FBAFRN Cc1cn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000004166484 219551232 /nfs/dbraw/zinc/55/12/32/219551232.db2.gz MBXHULDEJNNQLN-KYEXWDHISA-N 0 0 362.338 -0.679 1 0 FBAFRN Cc1ccc(C(=O)Nc2ccn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc1 ZINC000004581496 207029371 /nfs/dbraw/zinc/02/93/71/207029371.db2.gz WVXMXQRRIYEPJO-DCDXPUDHSA-N 0 0 361.354 -0.584 1 0 FBAFRN Cc1ccc(C(=O)Nc2ccn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc1 ZINC000004581497 204148749 /nfs/dbraw/zinc/14/87/49/204148749.db2.gz WVXMXQRRIYEPJO-ADSMDIBLSA-N 0 0 361.354 -0.584 1 0 FBAFRN COC(=O)/C=C/c1cc(OC)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000005607253 203921670 /nfs/dbraw/zinc/92/16/70/203921670.db2.gz USFDIQKRDRIDPN-CTYIEIGBSA-N 0 0 370.354 -0.940 1 0 FBAFRN CO[C@]1(C)CNCC(C)(C)NC(=O)[C@@](C)(OC)CNCC(C)(C)NC1=O ZINC000005741520 207114706 /nfs/dbraw/zinc/11/47/06/207114706.db2.gz XZHCFUDUNBPION-HDICACEKSA-N 0 0 372.510 -0.221 1 0 FBAFRN CO[C@@]1(C)CNCC(C)(C)NC(=O)[C@@](C)(OC)CNCC(C)(C)NC1=O ZINC000005741525 207114631 /nfs/dbraw/zinc/11/46/31/207114631.db2.gz XZHCFUDUNBPION-ROUUACIJSA-N 0 0 372.510 -0.221 1 0 FBAFRN CC(=O)O[C@@H]1CO[C@H](n2nc(N)nc2C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006010220 204233766 /nfs/dbraw/zinc/23/37/66/204233766.db2.gz RNEMBXSCJLFPLG-NDBYEHHHSA-N 0 0 356.335 -0.507 1 0 FBAFRN CC(=O)O[C@@H]1CO[C@@H](n2nc(N)nc2C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006010221 207124837 /nfs/dbraw/zinc/12/48/37/207124837.db2.gz RNEMBXSCJLFPLG-FVCCEPFGSA-N 0 0 356.335 -0.507 1 0 FBAFRN NC1=C(N2CCOCC2)C(=O)NC2=NC(=Cc3ccccc3O)C(=O)N21 ZINC000006513755 204250696 /nfs/dbraw/zinc/25/06/96/204250696.db2.gz WCUNVPFYZXHEFG-LUAWRHEFSA-N 0 0 355.354 -0.479 1 0 FBAFRN O=c1[nH]c(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1C=CBr ZINC000006524078 210676014 /nfs/dbraw/zinc/67/60/14/210676014.db2.gz MKTKCOYEIQIULI-HQNLTJAPSA-N 0 0 365.205 -0.770 1 0 FBAFRN O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)cc1C=CBr ZINC000006524118 204252043 /nfs/dbraw/zinc/25/20/43/204252043.db2.gz RSXMBWPGSYJRMA-LXWWAJQASA-N 0 0 351.128 -0.509 1 0 FBAFRN Cc1ccc(S(=O)(=O)n2nc(C(=O)N3CCOCC3)nc2N)cc1 ZINC000006732636 207159287 /nfs/dbraw/zinc/15/92/87/207159287.db2.gz VWIWWOYAZYCCEC-UHFFFAOYSA-N 0 0 351.388 -0.122 1 0 FBAFRN Nc1nc(Nc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000012494850 560212323 /nfs/dbraw/zinc/21/23/23/560212323.db2.gz SCNILGOVBBRMBK-NYMYIZQJSA-N 0 0 358.358 -0.236 1 0 endogenous,in-vitro FBAFRN Cn1ncc(NCCn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1=O ZINC000013216885 211027984 /nfs/dbraw/zinc/02/79/84/211027984.db2.gz GMCDTCCLPVHDCL-UHFFFAOYSA-N 0 0 365.781 -0.707 1 0 FBAFRN CC[C@@H](C)[C@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] ZINC000013369770 560215202 /nfs/dbraw/zinc/21/52/02/560215202.db2.gz ZFCGPWGFGUDLHO-RMPHRYRLSA-N 0 0 357.407 -0.613 1 0 in-vitro FBAFRN CC[C@H](C)[C@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] ZINC000013369772 560215245 /nfs/dbraw/zinc/21/52/45/560215245.db2.gz ZFCGPWGFGUDLHO-RNWYCLNJSA-N 0 0 357.407 -0.613 1 0 in-vitro FBAFRN CC[C@@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] ZINC000013369774 560215249 /nfs/dbraw/zinc/21/52/49/560215249.db2.gz ZFCGPWGFGUDLHO-LDMBFOFVSA-N 0 0 357.407 -0.613 1 0 in-vitro FBAFRN CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] ZINC000013369776 560215238 /nfs/dbraw/zinc/21/52/38/560215238.db2.gz ZFCGPWGFGUDLHO-KZZRWZIVSA-N 0 0 357.407 -0.613 1 0 in-vitro FBAFRN NS(=O)(=O)c1ccc(NC(=O)C[NH2+]CC(=O)[O-])c(Br)c1 ZINC000013472887 220068546 /nfs/dbraw/zinc/06/85/46/220068546.db2.gz GICAXMYITQGXAV-UHFFFAOYSA-N 0 0 366.193 -0.291 1 0 FBAFRN COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(C)C ZINC000013557403 220073228 /nfs/dbraw/zinc/07/32/28/220073228.db2.gz BRIGIKGUSAHAGE-IHRRRGAJSA-N 0 0 373.450 -0.672 1 0 FBAFRN CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H](C(=O)NCC(=O)[O-])C1 ZINC000013602896 220078001 /nfs/dbraw/zinc/07/80/01/220078001.db2.gz JUPPSRWKBNVACR-STQMWFEESA-N 0 0 356.423 -0.941 1 0 FBAFRN CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H](C(=O)NCCC(=O)[O-])C1 ZINC000013602897 211043378 /nfs/dbraw/zinc/04/33/78/211043378.db2.gz QYUYNGBMGFHKFY-KGLIPLIRSA-N 0 0 370.450 -0.550 1 0 FBAFRN CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H](C(=O)NCCC(=O)[O-])C1 ZINC000013602900 220078298 /nfs/dbraw/zinc/07/82/98/220078298.db2.gz QYUYNGBMGFHKFY-KBPBESRZSA-N 0 0 370.450 -0.550 1 0 FBAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](O)[C@H]1O ZINC000013604507 581100368 /nfs/dbraw/zinc/10/03/68/581100368.db2.gz MWRLOONYLXZSAW-RSUWNVLCSA-N 0 0 371.353 -0.229 1 0 FBAFRN CC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](CCC[NH3+])C(=O)[O-] ZINC000013648972 204541782 /nfs/dbraw/zinc/54/17/82/204541782.db2.gz NZQGXDSCMFIXES-SRVKXCTJSA-N 0 0 374.438 -0.982 1 0 FBAFRN CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O ZINC000013678647 204544086 /nfs/dbraw/zinc/54/40/86/204544086.db2.gz RQQKIJUHPZYHFW-FLNNQWSLSA-N 0 0 372.838 -0.055 1 0 FBAFRN O=C([O-])CCNC(=O)c1cc2n(n1)CCN(CCC1CC[NH2+]CC1)C2=O ZINC000013762322 220093337 /nfs/dbraw/zinc/09/33/37/220093337.db2.gz RIMGWTGKJRYUQN-UHFFFAOYSA-N 0 0 363.418 -0.067 1 0 FBAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)c2ccccc2)[C@H]1O ZINC000013766366 220093736 /nfs/dbraw/zinc/09/37/36/220093736.db2.gz ONULWZBXVFUGAX-WYFUGZQLSA-N 0 0 370.369 -0.542 1 0 FBAFRN CCCN(CCC)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O ZINC000013778742 220094949 /nfs/dbraw/zinc/09/49/49/220094949.db2.gz XIBPARAFOQGPJL-CYZMBNFOSA-N 0 0 369.422 -0.641 1 0 FBAFRN O=C([O-])[C@@H](O)CNC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1 ZINC000013803124 211059393 /nfs/dbraw/zinc/05/93/93/211059393.db2.gz XGDVRXHWQGEVTD-KGLIPLIRSA-N 0 0 355.435 -0.434 1 0 FBAFRN O=C([O-])[C@H](O)CNC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1 ZINC000013803126 211059887 /nfs/dbraw/zinc/05/98/87/211059887.db2.gz XGDVRXHWQGEVTD-ZIAGYGMSSA-N 0 0 355.435 -0.434 1 0 FBAFRN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)C1 ZINC000013836056 560220788 /nfs/dbraw/zinc/22/07/88/560220788.db2.gz IWYGASZUHRTKFM-SWHYSGLUSA-N 0 0 361.402 -0.718 1 0 in-vitro FBAFRN CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000013861511 211063967 /nfs/dbraw/zinc/06/39/67/211063967.db2.gz HPUURONQWKICJL-BQVMBELUSA-N 0 0 350.379 -0.666 1 0 FBAFRN CCN(C(=O)N1C[C@@H](C(=O)[O-])[C@@H]([NH3+])[C@@H]1CNS(C)(=O)=O)C(C)C ZINC000013862550 220097832 /nfs/dbraw/zinc/09/78/32/220097832.db2.gz MZWVBOOZFXZSJI-OUAUKWLOSA-N 0 0 350.441 -0.902 1 0 FBAFRN [NH3+]CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)[O-] ZINC000014921287 560227560 /nfs/dbraw/zinc/22/75/60/560227560.db2.gz JAJMETBQBCMJSZ-IHRRRGAJSA-N 0 0 365.386 -0.873 1 0 in-vitro FBAFRN COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(COC(C)=O)=C2COC(C)=O ZINC000017022507 204647205 /nfs/dbraw/zinc/64/72/05/204647205.db2.gz STEXOMYLGXHYLM-OKILXGFUSA-N 0 0 354.311 -0.167 1 0 FBAFRN CCOC(=O)C1=NN2[C@@H](O)[C@@]3(C)CC(C(=O)OCC)=NN3[C@H](O)[C@@]2(C)C1 ZINC000017064449 204647818 /nfs/dbraw/zinc/64/78/18/204647818.db2.gz DGBPJSJWNZQGQU-QKPAOTATSA-N 0 0 368.390 -0.596 1 0 FBAFRN CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC#N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017217910 220211128 /nfs/dbraw/zinc/21/11/28/220211128.db2.gz ZKRFZPUNBWXYPJ-AHDPXTMNSA-N 0 0 372.330 -0.860 1 0 FBAFRN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC#N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017217913 211183707 /nfs/dbraw/zinc/18/37/07/211183707.db2.gz ZKRFZPUNBWXYPJ-KHMAMNHCSA-N 0 0 372.330 -0.860 1 0 FBAFRN 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