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]1O[C@H](O[C@@H]2C(=O)c3c(O)cc([O-])cc3O[C@H]2c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000002382920 291314956 /nfs/dbraw/zinc/31/49/56/291314956.db2.gz VQUPQWGKORWZII-UZIUJECQSA-N -1 1 434.397 0.333 1 0 biogenic,in-vitro ICAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](C)P(=O)([O-])[O-] ZINC000003794399 562937967 /nfs/dbraw/zinc/93/79/67/562937967.db2.gz MMBCXXJTXPVZHP-JQFCIGGWSA-N -1 1 429.454 0.997 1 0 ICAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@H](C)[P@](=O)([O-])O ZINC000003794399 562937965 /nfs/dbraw/zinc/93/79/65/562937965.db2.gz MMBCXXJTXPVZHP-JQFCIGGWSA-N -1 1 429.454 0.997 1 0 ICAFMM Nc1nc2[nH]cc(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(N)[nH+]1 ZINC000008602412 562955764 /nfs/dbraw/zinc/95/57/64/562955764.db2.gz NVNGVVOWLVRFNV-GFCCVEGCSA-N -1 1 427.421 0.782 1 0 ICAFMM CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000013558637 562993623 /nfs/dbraw/zinc/99/36/23/562993623.db2.gz UUZYQOUJTORBQO-ZVZYQTTQSA-N -1 1 431.493 0.013 1 0 ICAFMM CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013558639 562993620 /nfs/dbraw/zinc/99/36/20/562993620.db2.gz JLTQXEOXIJMCLZ-ZVZYQTTQSA-N -1 1 431.493 0.013 1 0 ICAFMM CCCCC[C@H](C)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCc1nn[n-]n1 ZINC000013587122 562995535 /nfs/dbraw/zinc/99/55/35/562995535.db2.gz QTJGTFTYRMDYHG-AVGNSLFASA-N -1 1 429.547 0.195 1 0 ICAFMM Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)[O-])cc3)nc2c(=O)[nH]1 ZINC000013604559 562997122 /nfs/dbraw/zinc/99/71/22/562997122.db2.gz FKVRTWTUJJKJFM-AWEZNQCLSA-N -1 1 449.431 0.056 1 0 ICAFMM Cc1c(=O)[nH]c(=O)n(COCCNC(=O)CC[P@](=O)([O-])O)c1Sc1ccccc1 ZINC000013652193 562999277 /nfs/dbraw/zinc/99/92/77/562999277.db2.gz MHQWWKATWHKURI-UHFFFAOYSA-N -1 1 443.418 0.654 1 0 ICAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@@H](C)P(=O)([O-])[O-] ZINC000013733549 563002147 /nfs/dbraw/zinc/00/21/47/563002147.db2.gz MMBCXXJTXPVZHP-COXVUDFISA-N -1 1 429.454 0.997 1 0 ICAFMM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@@H](C)[P@](=O)([O-])O ZINC000013733549 563002146 /nfs/dbraw/zinc/00/21/46/563002146.db2.gz MMBCXXJTXPVZHP-COXVUDFISA-N -1 1 429.454 0.997 1 0 ICAFMM CCNC(=O)N1CCN(C)[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)C1 ZINC000014979301 563017298 /nfs/dbraw/zinc/01/72/98/563017298.db2.gz GKNZGRCDXKQFMJ-OAHLLOKOSA-N -1 1 446.483 0.573 1 0 ICAFMM CCNC(=O)N1CCN(C)[C@H](c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)C1 ZINC000014979304 563017254 /nfs/dbraw/zinc/01/72/54/563017254.db2.gz GKNZGRCDXKQFMJ-HNNXBMFYSA-N -1 1 446.483 0.573 1 0 ICAFMM C[C@@H](O)[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)[O-])NC1=O ZINC000015211209 563017723 /nfs/dbraw/zinc/01/77/23/563017723.db2.gz YXFUJDVVUHPHCZ-XJSCNUFRSA-N -1 1 443.456 0.045 1 0 ICAFMM CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000015721744 563017929 /nfs/dbraw/zinc/01/79/29/563017929.db2.gz IJSCGKNXGRMPHS-FHWLQOOXSA-N -1 1 441.488 0.260 1 0 ICAFMM Nc1nc2[nH]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(N)[nH+]1 ZINC000021289021 563025343 /nfs/dbraw/zinc/02/53/43/563025343.db2.gz NVNGVVOWLVRFNV-LBPRGKRZSA-N -1 1 427.421 0.782 1 0 ICAFMM COC([S-])N=NC[C@H]1CN(c2ccc(OCCN3CCOCC3)c(F)c2)C(=O)O1 ZINC000027420709 563042044 /nfs/dbraw/zinc/04/20/44/563042044.db2.gz PLOIXAFFKUPUEH-AWEZNQCLSA-N -1 1 428.486 0.887 1 0 ICAFMM Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](Cc4cnc[nH]4)C(=O)[O-])cc3)nc2c(=O)[nH]1 ZINC000027432072 563042377 /nfs/dbraw/zinc/04/23/77/563042377.db2.gz FKVRTWTUJJKJFM-CQSZACIVSA-N -1 1 449.431 0.056 1 0 ICAFMM O=C(Cc1cccs1)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12 ZINC000027759206 563046957 /nfs/dbraw/zinc/04/69/57/563046957.db2.gz SEQDRKOVULWYBS-SWLSCSKDSA-N -1 1 437.528 0.940 1 0 ICAFMM O=C(Cc1cccs1)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@@H]12 ZINC000027759211 563046961 /nfs/dbraw/zinc/04/69/61/563046961.db2.gz SEQDRKOVULWYBS-WFASDCNBSA-N -1 1 437.528 0.940 1 0 ICAFMM O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12 ZINC000027759218 563046933 /nfs/dbraw/zinc/04/69/33/563046933.db2.gz SEQDRKOVULWYBS-IUODEOHRSA-N -1 1 437.528 0.940 1 0 ICAFMM O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@@H]12 ZINC000027759226 563046942 /nfs/dbraw/zinc/04/69/42/563046942.db2.gz SEQDRKOVULWYBS-DOMZBBRYSA-N -1 1 437.528 0.940 1 0 ICAFMM C[C@@H](NCc1cc(I)cc2[nH]c(=O)c(=O)[nH]c12)[P@](=O)([O-])O ZINC000027878224 563047766 /nfs/dbraw/zinc/04/77/66/563047766.db2.gz OQCIHSFMLURANM-YFKPBYRVSA-N -1 1 425.119 0.434 1 0 ICAFMM CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H]([NH3+])C(=O)[O-] ZINC000027879829 563047744 /nfs/dbraw/zinc/04/77/44/563047744.db2.gz QSWGWGLQCBDQIJ-RRFJBIMHSA-N -1 1 433.398 0.764 1 0 ICAFMM CC(C)C[C@H](N[P@@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H]([NH3+])C(=O)[O-] ZINC000027890421 563048052 /nfs/dbraw/zinc/04/80/52/563048052.db2.gz KOVONSMQDCGYNX-RRFJBIMHSA-N -1 1 432.414 0.337 1 0 ICAFMM COc1ccc(/C=c2\[n-]c(=O)/c(=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2=O)cc1OC ZINC000028009322 563049591 /nfs/dbraw/zinc/04/95/91/563049591.db2.gz IKTHRERUSYOAGA-SRKDFGFSSA-N -1 1 440.452 0.764 1 0 ICAFMM COc1cc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3ccc(OC)c(OC)c3)[n-]c2=O)c(OC)c1 ZINC000028010420 563049669 /nfs/dbraw/zinc/04/96/69/563049669.db2.gz KEXKQMCLCZUDLV-BZFPRQMESA-N -1 1 440.452 0.764 1 0 ICAFMM COc1cc(/C=c2\[nH]c(=O)/c(=C/c3cc(OC)c(OC)c(OC)c3)[n-]c2=O)cc(OC)c1 ZINC000028020440 563050064 /nfs/dbraw/zinc/05/00/64/563050064.db2.gz BWXCCOQGLRZQAH-PEMJCMRISA-N -1 1 440.452 0.764 1 0 ICAFMM COc1cc(/C=c2\[n-]c(=O)/c(=C/c3c(OC)cc(OC)cc3OC)[nH]c2=O)cc(OC)c1 ZINC000028020571 563050017 /nfs/dbraw/zinc/05/00/17/563050017.db2.gz HSHYBBXELSGITB-WFPDFGJGSA-N -1 1 440.452 0.764 1 0 ICAFMM C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c1ncnc2N([O-])C(=O)OCc1ccccc1 ZINC000028347010 563053041 /nfs/dbraw/zinc/05/30/41/563053041.db2.gz GXITWYVVXQZUGU-FXMYGGSYSA-N -1 1 431.405 0.360 1 0 ICAFMM CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCC[P@](=O)([O-])O)cc1 ZINC000028763485 563063919 /nfs/dbraw/zinc/06/39/19/563063919.db2.gz IGBHHGDWSNEKMX-UHFFFAOYSA-N -1 1 432.381 0.128 1 0 ICAFMM CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCC[P@](=O)([O-])O)cc1 ZINC000028763599 563063882 /nfs/dbraw/zinc/06/38/82/563063882.db2.gz QOVRSVLFAARMJU-UHFFFAOYSA-N -1 1 446.408 0.518 1 0 ICAFMM CCCCC[C@H](C)SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCc1nn[n-]n1 ZINC000029341056 563078486 /nfs/dbraw/zinc/07/84/86/563078486.db2.gz QTJGTFTYRMDYHG-YNEHKIRRSA-N -1 1 429.547 0.195 1 0 ICAFMM CCCCC[C@H](C)SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCc1nn[n-]n1 ZINC000029341061 563078421 /nfs/dbraw/zinc/07/84/21/563078421.db2.gz QTJGTFTYRMDYHG-XQQFMLRXSA-N -1 1 429.547 0.195 1 0 ICAFMM C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1ncnc2N([O-])C(=O)OCc1ccccc1 ZINC000033816079 563084668 /nfs/dbraw/zinc/08/46/68/563084668.db2.gz GXITWYVVXQZUGU-KJMSJTNLSA-N -1 1 431.405 0.360 1 0 ICAFMM O=C([O-])[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O ZINC000033830165 291317088 /nfs/dbraw/zinc/31/70/88/291317088.db2.gz IDRSJGHHZXBATQ-KWLWEVDOSA-N -1 1 430.365 0.437 1 0 biogenic,in-vitro ICAFMM CN1C(=O)CN(NC(=O)C2=C([O-])c3ccc(Br)cc3S(=O)(=O)N2)C1=S ZINC000034172734 563085759 /nfs/dbraw/zinc/08/57/59/563085759.db2.gz SOPVBQVWMZTLEQ-UHFFFAOYSA-N -1 1 447.292 0.058 1 0 ICAFMM NC(=O)[C@H](Cc1ccc(C2=CC(=O)[N-]S2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1 ZINC000034636818 563086683 /nfs/dbraw/zinc/08/66/83/563086683.db2.gz WCFSRDICJNIOMV-IRXDYDNUSA-N -1 1 442.497 0.410 1 0 ICAFMM N=C(N)c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])on1 ZINC000036107690 563091026 /nfs/dbraw/zinc/09/10/26/563091026.db2.gz UAZBOTICNAQWNV-SJORKVTESA-N -1 1 446.508 0.355 1 0 ICAFMM N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])n1 ZINC000036107704 563091101 /nfs/dbraw/zinc/09/11/01/563091101.db2.gz HFISHYMDWBDRMJ-ZBFHGGJFSA-N -1 1 446.508 0.355 1 0 ICAFMM N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])o1 ZINC000036107715 563091023 /nfs/dbraw/zinc/09/10/23/563091023.db2.gz LEQUHZVYDXGDIT-SJORKVTESA-N -1 1 445.520 0.960 1 0 ICAFMM NC(=O)[C@H](Cc1ccc([C@@H]2CC(=O)[N-]S2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1 ZINC000038216813 563097063 /nfs/dbraw/zinc/09/70/63/563097063.db2.gz HVAGYPIRUYTKKS-BZSNNMDCSA-N -1 1 444.513 0.500 1 0 ICAFMM NC(=O)[C@H](Cc1ccc([C@H]2CC(=O)[N-]S2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1 ZINC000038216814 563097074 /nfs/dbraw/zinc/09/70/74/563097074.db2.gz HVAGYPIRUYTKKS-OKZBNKHCSA-N -1 1 444.513 0.500 1 0 ICAFMM O=C([O-])[C@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000039339318 291317079 /nfs/dbraw/zinc/31/70/79/291317079.db2.gz JBFOLLJCGUCDQP-UNJWAJPSSA-N -1 1 446.364 0.142 1 0 biogenic,in-vitro ICAFMM O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)N(CSC(=S)[N-]N2CCOCC2)C1=O ZINC000040392816 563100054 /nfs/dbraw/zinc/10/00/54/563100054.db2.gz JISOZQPVNQYROJ-CQSZACIVSA-N -1 1 448.526 0.613 1 0 ICAFMM O=C1c2ccccc2C(=O)N1[C@H]1CCC(=O)N(CSC(=S)[N-]N2CCOCC2)C1=O ZINC000040392817 563100003 /nfs/dbraw/zinc/10/00/03/563100003.db2.gz JISOZQPVNQYROJ-AWEZNQCLSA-N -1 1 448.526 0.613 1 0 ICAFMM O=C([O-])[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)n(Cc2cnc[nH]2)c(=O)c2ccccc21 ZINC000040428789 563103183 /nfs/dbraw/zinc/10/31/83/563103183.db2.gz HQVZCKGAUPUWBY-SFHVURJKSA-N -1 1 447.451 0.747 1 0 ICAFMM COc1ncc(C[n+]2csc(CCO[P@@](=O)([O-])O[P@](=O)([O-])O)c2C)c(N)n1 ZINC000040447672 563103803 /nfs/dbraw/zinc/10/38/03/563103803.db2.gz PWBCVHDHRGCQHM-UHFFFAOYSA-O -1 1 441.319 0.542 1 0 in-vitro ICAFMM COc1ncc(C[n+]2csc(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)c2C)c(N)n1 ZINC000040447672 563103802 /nfs/dbraw/zinc/10/38/02/563103802.db2.gz PWBCVHDHRGCQHM-UHFFFAOYSA-O -1 1 441.319 0.542 1 0 in-vitro ICAFMM CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@H](O)N[C@H]([NH3+])C(=O)[O-] ZINC000040519670 563104399 /nfs/dbraw/zinc/10/43/99/563104399.db2.gz KOVONSMQDCGYNX-KKUMJFAQSA-N -1 1 432.414 0.337 1 0 ICAFMM CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H]([NH3+])C(=O)[O-] ZINC000040519674 563104342 /nfs/dbraw/zinc/10/43/42/563104342.db2.gz KOVONSMQDCGYNX-SOUVJXGZSA-N -1 1 432.414 0.337 1 0 ICAFMM CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@H](O)N[C@H]([NH3+])C(=O)[O-] ZINC000040520143 563104403 /nfs/dbraw/zinc/10/44/03/563104403.db2.gz QSWGWGLQCBDQIJ-KKUMJFAQSA-N -1 1 433.398 0.764 1 0 ICAFMM CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H]([NH3+])C(=O)[O-] ZINC000040520149 563104356 /nfs/dbraw/zinc/10/43/56/563104356.db2.gz QSWGWGLQCBDQIJ-SOUVJXGZSA-N -1 1 433.398 0.764 1 0 ICAFMM CCCCC[C@H](C)SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCc1nn[n-]n1 ZINC000040786049 563106690 /nfs/dbraw/zinc/10/66/90/563106690.db2.gz QTJGTFTYRMDYHG-RWMBFGLXSA-N -1 1 429.547 0.195 1 0 ICAFMM CC(=O)N1CCN(C)[C@@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)C1 ZINC000043013257 563116646 /nfs/dbraw/zinc/11/66/46/563116646.db2.gz NFEPQYVYHPMREC-OAQYLSRUSA-N -1 1 431.468 0.564 1 0 ICAFMM CC(=O)N1CCN(C)[C@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)C1 ZINC000043013259 563116662 /nfs/dbraw/zinc/11/66/62/563116662.db2.gz NFEPQYVYHPMREC-NRFANRHFSA-N -1 1 431.468 0.564 1 0 ICAFMM Nc1nc2c(c(=O)[nH]1)C[C@@H]([NH+](CCC[P@](=O)([O-])O)Cc1ccc(C(=O)[O-])cc1)CN2 ZINC000066079508 563157815 /nfs/dbraw/zinc/15/78/15/563157815.db2.gz VXUMTMABJUVYBD-CYBMUJFWSA-N -1 1 437.393 0.457 1 0 ICAFMM Nc1nc2c(c(=O)[nH]1)C[C@@H]([NH+](CCC[P@@](=O)([O-])O)Cc1ccc(C(=O)[O-])cc1)CN2 ZINC000066079508 563157813 /nfs/dbraw/zinc/15/78/13/563157813.db2.gz VXUMTMABJUVYBD-CYBMUJFWSA-N -1 1 437.393 0.457 1 0 ICAFMM Nc1nc2c(c(=O)[nH]1)C[C@@H]([N@@H+](CCCP(=O)([O-])O)Cc1ccc(C(=O)[O-])cc1)CN2 ZINC000066079508 563157812 /nfs/dbraw/zinc/15/78/12/563157812.db2.gz VXUMTMABJUVYBD-CYBMUJFWSA-N -1 1 437.393 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