smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NCc1ccccc1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@H]12 ZINC000003830433 552418958 /nfs/dbraw/zinc/41/89/58/552418958.db2.gz SLAYUXIURFNXPG-MAUKXSAKSA-N -2 3 519.565 -0.710 40 0 in-man KBABHL NCc1ccccc1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@@H]12 ZINC000003830435 552418979 /nfs/dbraw/zinc/41/89/79/552418979.db2.gz SLAYUXIURFNXPG-YJBOKZPZSA-N -2 3 519.565 -0.710 40 0 in-man KBABHL NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@@H]12 ZINC000003830436 552418894 /nfs/dbraw/zinc/41/88/94/552418894.db2.gz SLAYUXIURFNXPG-QAPCUYQASA-N -2 3 519.565 -0.710 40 0 in-man KBABHL Cn1cnc(S(=O)(=O)[N-][C@H]2CCN(C(=O)CSCC(=O)[O-])[C@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)C2)c1 ZINC000004151594 291639797 /nfs/dbraw/zinc/63/97/97/291639797.db2.gz JVIDRQYHMFIYDF-KSZLIROESA-N -2 3 566.662 -0.911 40 0 biogenic,in-vitro KBABHL COC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-] ZINC000004151691 552443395 /nfs/dbraw/zinc/44/33/95/552443395.db2.gz LIAAVOSBXGBILZ-ZNMIVQPWSA-N -2 3 517.582 -0.349 40 0 biogenic,in-vitro KBABHL NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-] ZINC000004221668 552450403 /nfs/dbraw/zinc/45/04/03/552450403.db2.gz IPLINYODIIANPE-BPUTZDHNSA-N -2 3 558.660 -0.239 40 0 biogenic,in-vitro KBABHL NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-] ZINC000004221743 291640172 /nfs/dbraw/zinc/64/01/72/291640172.db2.gz VUTXAUGEJRPSEZ-KSZLIROESA-N -2 3 552.631 -0.300 40 0 biogenic,in-vitro KBABHL COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-] ZINC000004349710 565088179 /nfs/dbraw/zinc/08/81/79/565088179.db2.gz JMFWYRWPJVEZPV-AVGVHVDKSA-N -3 3 508.432 -0.227 40 0 biogenic,in-vitro KBABHL COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000004349710 565088175 /nfs/dbraw/zinc/08/81/75/565088175.db2.gz JMFWYRWPJVEZPV-AVGVHVDKSA-N -2 3 508.432 -0.227 40 0 biogenic,in-vitro KBABHL O=c1[n-]c(=S)ccn1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000013527347 561717434 /nfs/dbraw/zinc/71/74/34/561717434.db2.gz GKVHYBAWZAYQDO-XVFCMESISA-N -5 3 500.208 -0.719 40 0 in-vitro KBABHL O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)cc1Br ZINC000060291588 554505139 /nfs/dbraw/zinc/50/51/39/554505139.db2.gz BLQCQNFLEGAHPA-LYFYHCNISA-N -5 3 547.037 -0.709 40 0 KBABHL O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)cc1Br ZINC000060291594 554505246 /nfs/dbraw/zinc/50/52/46/554505246.db2.gz BLQCQNFLEGAHPA-VQVTYTSYSA-N -5 3 547.037 -0.709 40 0 KBABHL O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)cc1Br ZINC000060291600 554505271 /nfs/dbraw/zinc/50/52/71/554505271.db2.gz BLQCQNFLEGAHPA-DSYKOEDSSA-N -5 3 547.037 -0.709 40 0 KBABHL O=C([O-])CN1CCN(Cc2cccc[n+]2[O-])CCN(CC(=O)[O-])CCN(Cc2cccc[n+]2[O-])CC1 ZINC000065734891 554527257 /nfs/dbraw/zinc/52/72/57/554527257.db2.gz RXPIRPIYDSVSOO-UHFFFAOYSA-N -2 3 502.572 -0.956 40 0 in-vitro KBABHL COc1cc(C(=O)OCC2=CC[C@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]23)ccc1[O-] ZINC000067912546 291631229 /nfs/dbraw/zinc/63/12/29/291631229.db2.gz RYWDJUUPROVLNV-MJLVDGNHSA-N -2 3 524.475 -0.739 40 0 biogenic,in-vitro KBABHL COc1cc(C(=O)OCC2=CC[C@@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]23)ccc1[O-] ZINC000067912548 291630795 /nfs/dbraw/zinc/63/07/95/291630795.db2.gz RYWDJUUPROVLNV-KLDVIXAJSA-N -2 3 524.475 -0.739 40 0 biogenic,in-vitro KBABHL COc1cc(C(=O)OCC2=CC[C@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]23)ccc1[O-] ZINC000067912549 554537593 /nfs/dbraw/zinc/53/75/93/554537593.db2.gz RYWDJUUPROVLNV-MMMBEEEKSA-N -2 3 524.475 -0.739 40 0 biogenic,in-vitro KBABHL COc1cc(C(=O)OCC2=CC[C@@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]23)ccc1[O-] ZINC000067912552 291630798 /nfs/dbraw/zinc/63/07/98/291630798.db2.gz RYWDJUUPROVLNV-WUQRGIRUSA-N -2 3 524.475 -0.739 40 0 biogenic,in-vitro KBABHL O=C(CCCCCCCCC(=O)OCCCNC(=O)NC(=O)c1c[nH]c(=O)[n-]c1=O)OCCCNC(=O)NC(=O)c1c[nH]c(=O)nc1[O-] ZINC000082170555 553674179 /nfs/dbraw/zinc/67/41/79/553674179.db2.gz GBHWIVIPFIMNBW-UHFFFAOYSA-N -2 3 678.656 -0.994 40 0 KBABHL O=C(CCCCCCCCC(=O)OCCCNC(=O)NC(=O)c1c[nH]c(=O)[n-]c1=O)OCCCNC(=O)NC(=O)c1c[nH]c([O-])nc1=O ZINC000082170555 553674175 /nfs/dbraw/zinc/67/41/75/553674175.db2.gz GBHWIVIPFIMNBW-UHFFFAOYSA-N -2 3 678.656 -0.994 40 0 KBABHL O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)cc1Br ZINC000085592135 553684925 /nfs/dbraw/zinc/68/49/25/553684925.db2.gz BLQCQNFLEGAHPA-RRKCRQDMSA-N -5 3 547.037 -0.709 40 0 KBABHL COc1c(=O)cc2oc(-c3ccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(OC)c([O-])c-2c1[O-] ZINC000095619662 1066230054 /nfs/dbraw/zinc/23/00/54/1066230054.db2.gz YIDAQAJEKNRLJS-QJAHINBCSA-N -3 3 522.415 -0.135 40 0 endogenous,in-man KBABHL O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)Nc1ccc(C(=O)[O-])cc1)CCN(CC(=O)[O-])CC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000104837819 571386795 /nfs/dbraw/zinc/38/67/95/571386795.db2.gz KMFVIXALCGCFFO-UHFFFAOYSA-N -5 3 631.595 -0.180 40 0 KBABHL O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCc1ccccc1)CCN(CC(=O)[O-])CC(=O)NCCc1ccccc1 ZINC000104837828 571386788 /nfs/dbraw/zinc/38/67/88/571386788.db2.gz VDYDYFKLYKHFHZ-UHFFFAOYSA-N -3 3 599.685 -0.136 40 0 KBABHL COc1cc(C(=O)OCC2=CC[C@@H]3C(C(=O)[O-])=CO[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]23)ccc1[O-] ZINC000105426727 291630802 /nfs/dbraw/zinc/63/08/02/291630802.db2.gz RYWDJUUPROVLNV-MQIDYUMQSA-N -2 3 524.475 -0.739 40 0 biogenic,in-vitro KBABHL CCc1cc(Cc2ccc(C)c(NC(=O)C([O-])=C3C(=O)[N-]C(=O)NC3=O)c2CC)cc(C)c1NC(=O)C([O-])=C1C(=O)[N-]C(=O)NC1=O ZINC000150437116 562843404 /nfs/dbraw/zinc/84/34/04/562843404.db2.gz HLHNCDYRLVHJOH-UHFFFAOYSA-N -4 3 646.613 -0.001 40 0 KBABHL O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000150472319 571509887 /nfs/dbraw/zinc/50/98/87/571509887.db2.gz INZAFHANMSEYCT-VMPREFPWSA-N -5 3 765.777 -0.267 40 0 KBABHL O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000150472323 571509786 /nfs/dbraw/zinc/50/97/86/571509786.db2.gz INZAFHANMSEYCT-ISILISOKSA-N -5 3 765.777 -0.267 40 0 KBABHL COc1cc(C(=O)OCC2=CC[C@@H]3C(C(=O)[O-])=CO[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]23)ccc1[O-] ZINC000230032764 560036106 /nfs/dbraw/zinc/03/61/06/560036106.db2.gz RYWDJUUPROVLNV-UMFLGGPSSA-N -2 3 524.475 -0.739 40 0 biogenic,in-vitro KBABHL O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])CCN(CC(=O)[O-])CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000254746709 572303413 /nfs/dbraw/zinc/30/34/13/572303413.db2.gz INZAFHANMSEYCT-FQLXRVMXSA-N -5 3 765.777 -0.267 40 0 KBABHL CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1cc(I)c([O-])c(I)c1)[C@H](C)O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000426560848 1066207951 /nfs/dbraw/zinc/20/79/51/1066207951.db2.gz OLHLKDQPMLYABU-MIQYYDCSSA-N -2 3 952.582 -0.338 40 0 KBABHL CO[C@@H]1CCCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)C(C)C)[C@@H]1CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000585293029 1066203874 /nfs/dbraw/zinc/20/38/74/1066203874.db2.gz CEOCHEZPLJDAPO-FBSOPKPWSA-N -3 3 530.575 -0.850 40 0 KBABHL CO[C@@H]1CCCN(C(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)CC(C)C)[C@@H]1CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000585294022 1066203004 /nfs/dbraw/zinc/20/30/04/1066203004.db2.gz HGXYJOLAKOWMFT-SMLCLMEVSA-N -3 3 530.575 -0.850 40 0 KBABHL CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CC[C@H](OC)[C@H](CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C1 ZINC000585294066 1066202838 /nfs/dbraw/zinc/20/28/38/1066202838.db2.gz LBRDVJGYNPJKGI-CTWRKMMKSA-N -3 3 592.646 -0.146 40 0 KBABHL CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000585294071 1066203809 /nfs/dbraw/zinc/20/38/09/1066203809.db2.gz LJXQMXWWYLVFDR-ALGQRKQJSA-N -3 3 578.619 -0.393 40 0 KBABHL CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000585294074 1066203595 /nfs/dbraw/zinc/20/35/95/1066203595.db2.gz LJXQMXWWYLVFDR-QGLKVJOYSA-N -3 3 578.619 -0.393 40 0 KBABHL CO[C@H]1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(C)C)C[C@H]1CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000585294097 1066203613 /nfs/dbraw/zinc/20/36/13/1066203613.db2.gz MWVNZVKDYRNWKM-FPSMNIFISA-N -3 3 544.602 -0.603 40 0 KBABHL CO[C@@H]1CCCN(C(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)CC(C)C)[C@@H]1CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000585294151 1066203734 /nfs/dbraw/zinc/20/37/34/1066203734.db2.gz OUCOVGIARJJKMM-SMLCLMEVSA-N -3 3 530.575 -0.850 40 0 KBABHL CO[C@@H]1CCCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(C)C)[C@@H]1CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000585294393 1066203039 /nfs/dbraw/zinc/20/30/39/1066203039.db2.gz QNMVBNAMFCPVMB-NNPSNHGLSA-N -3 3 544.602 -0.460 40 0 KBABHL CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](N)Cc1cc(I)c([O-])c(I)c1)[C@H](C)O)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000644163956 1066230233 /nfs/dbraw/zinc/23/02/33/1066230233.db2.gz OLHLKDQPMLYABU-BLAJOPJLSA-N -2 3 952.582 -0.338 40 0 KBABHL CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](N)Cc1cc(I)c([O-])c(I)c1)[C@H](C)O)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000644163957 1066229977 /nfs/dbraw/zinc/22/99/77/1066229977.db2.gz OLHLKDQPMLYABU-LVBNJYOWSA-N -2 3 952.582 -0.338 40 0 KBABHL CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](N)Cc1cc(I)c([O-])c(I)c1)[C@H](C)O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000644163958 1066230315 /nfs/dbraw/zinc/23/03/15/1066230315.db2.gz OLHLKDQPMLYABU-OIRCBSIESA-N -2 3 952.582 -0.338 40 0 KBABHL CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](N)Cc1cc(I)c([O-])c(I)c1)[C@H](C)O)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000644163959 1066230134 /nfs/dbraw/zinc/23/01/34/1066230134.db2.gz OLHLKDQPMLYABU-VTCNNBFFSA-N -2 3 952.582 -0.338 40 0 KBABHL O=c1[n-]c(=S)ccn1[C@@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@H](O)[C@@H]1O ZINC001529045113 1066233939 /nfs/dbraw/zinc/23/39/39/1066233939.db2.gz DFGBPSGNGNHNQM-YDLFOAGRSA-N -5 3 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