smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@@H](NC(=O)[C@@H](O)c3ccccc3)C(=O)N12 ZINC000003830425 552418940 /nfs/dbraw/zinc/41/89/40/552418940.db2.gz DYAIAHUQIPBDIP-DETPVDSQSA-N -2 0 542.577 -0.917 40 0 KBABRL O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 ZINC000003830426 552418970 /nfs/dbraw/zinc/41/89/70/552418970.db2.gz DYAIAHUQIPBDIP-NORZTCDRSA-N -2 0 542.577 -0.917 40 0 in-man KBABRL O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@@H](O)c3ccccc3)C(=O)N12 ZINC000003830427 552418918 /nfs/dbraw/zinc/41/89/18/552418918.db2.gz DYAIAHUQIPBDIP-PVXIVEMSSA-N -2 0 542.577 -0.917 40 0 world KBABRL Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCC(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1 ZINC000004201150 291639786 /nfs/dbraw/zinc/63/97/86/291639786.db2.gz JHPZWXVBIKIHFY-LAQRGFTBSA-N -2 0 517.539 -0.831 40 0 biogenic,in-vitro KBABRL Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)COCC(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)[O-])C1 ZINC000004221509 291639795 /nfs/dbraw/zinc/63/97/95/291639795.db2.gz DHCXWHXCYWPPGV-LAQRGFTBSA-N -2 0 575.600 -0.629 40 0 biogenic,in-vitro KBABRL Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCCC(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)[O-])C1 ZINC000004221519 291639788 /nfs/dbraw/zinc/63/97/88/291639788.db2.gz VWMWOJIMHZRYAX-USNOLKROSA-N -2 0 570.603 -0.198 40 0 biogenic,in-vitro KBABRL CSCC(=O)N[C@H]1CCN(C(=O)CCC(=O)N2CC[C@H](NC(=O)c3cccn3C)[C@H]2C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000004221557 1066236388 /nfs/dbraw/zinc/23/63/88/1066236388.db2.gz XGJDOXVIOOLZRL-FEBSWUBLSA-N -2 0 537.595 -0.878 40 0 biogenic,in-vitro KBABRL 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 565088157 /nfs/dbraw/zinc/08/81/57/565088157.db2.gz JMFWYRWPJVEZPV-AVGVHVDKSA-N -2 0 508.432 -0.227 40 0 biogenic,in-vitro KBABRL O=C([O-])[C@H](CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[C@@H](C(=O)[O-])S(=O)(=O)[O-])cc2)cc1)S(=O)(=O)[O-] ZINC000004403579 552459270 /nfs/dbraw/zinc/45/92/70/552459270.db2.gz PCEBRIPHISVZOM-HOTGVXAUSA-N -4 0 608.581 -0.141 40 0 KBABRL O=C([O-])[C@@H](CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[C@@H](C(=O)[O-])S(=O)(=O)[O-])cc2)cc1)S(=O)(=O)[O-] ZINC000004403581 552459280 /nfs/dbraw/zinc/45/92/80/552459280.db2.gz PCEBRIPHISVZOM-IYBDPMFKSA-N -4 0 608.581 -0.141 40 0 KBABRL O=C([O-])[C@@H](CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[C@H](C(=O)[O-])S(=O)(=O)[O-])cc2)cc1)S(=O)(=O)[O-] ZINC000004403583 552459308 /nfs/dbraw/zinc/45/93/08/552459308.db2.gz PCEBRIPHISVZOM-HZPDHXFCSA-N -4 0 608.581 -0.141 40 0 KBABRL CC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C ZINC000004523451 552462798 /nfs/dbraw/zinc/46/27/98/552462798.db2.gz ALZSTTDFHZHSCA-QIRMHMFVSA-N -3 0 675.648 -0.531 40 0 KBABRL CC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C ZINC000004523452 552462887 /nfs/dbraw/zinc/46/28/87/552462887.db2.gz ALZSTTDFHZHSCA-MUFBNLQYSA-N -3 0 675.648 -0.531 40 0 KBABRL CC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C ZINC000004523453 552462860 /nfs/dbraw/zinc/46/28/60/552462860.db2.gz ALZSTTDFHZHSCA-APWUBMLTSA-N -3 0 675.648 -0.531 40 0 KBABRL CC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C ZINC000004523454 552462852 /nfs/dbraw/zinc/46/28/52/552462852.db2.gz ALZSTTDFHZHSCA-CWAZBZNHSA-N -3 0 675.648 -0.531 40 0 KBABRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000004772545 552481444 /nfs/dbraw/zinc/48/14/44/552481444.db2.gz PIHMDTSRKDVWKE-HOTGVXAUSA-N -3 0 583.562 -0.382 40 0 in-vivo KBABRL 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/nfs/dbraw/zinc/76/07/31/553760731.db2.gz AQOXEJNYXXLRQQ-QGZVFWFLSA-N -4 0 527.527 -0.675 40 0 fda KBABRL CC1=NC(=NNc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C(COP(=O)([O-])[O-])=C(C=O)C1=O ZINC000038175434 554273986 /nfs/dbraw/zinc/27/39/86/554273986.db2.gz WARIPKKTQPDRAP-VKAVYKQESA-N -4 0 511.383 -0.446 40 0 KBABRL CO[C@@H]1[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@@H]1n1cnc2c1ncnc2N ZINC000043335436 1066236817 /nfs/dbraw/zinc/23/68/17/1066236817.db2.gz OARVGPYQJRLYFE-POYYFJLXSA-N -4 0 521.209 -0.975 40 0 KBABRL O=c1[nH]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 554505129 /nfs/dbraw/zinc/50/51/29/554505129.db2.gz BLQCQNFLEGAHPA-LYFYHCNISA-N -4 0 547.037 -0.709 40 0 KBABRL O=c1[nH]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 554505231 /nfs/dbraw/zinc/50/52/31/554505231.db2.gz BLQCQNFLEGAHPA-VQVTYTSYSA-N -4 0 547.037 -0.709 40 0 KBABRL O=c1[nH]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 554505261 /nfs/dbraw/zinc/50/52/61/554505261.db2.gz BLQCQNFLEGAHPA-DSYKOEDSSA-N -4 0 547.037 -0.709 40 0 KBABRL O=C([O-])C[C@@H]1C(C(=O)[O-])=CO[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1 ZINC000077257282 553654606 /nfs/dbraw/zinc/65/46/06/553654606.db2.gz DIRWTXHNLLFBAL-WWGVPXPZSA-N -2 0 552.485 -0.893 40 0 biogenic,in-vitro KBABRL O=C([O-])C[C@H]1C(C(=O)[O-])=CO[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1 ZINC000077257283 553654723 /nfs/dbraw/zinc/65/47/23/553654723.db2.gz DIRWTXHNLLFBAL-LLAUJYGNSA-N -2 0 552.485 -0.893 40 0 biogenic,in-vitro KBABRL O=C([O-])C[C@@H]1C(C(=O)[O-])=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1 ZINC000077257285 553654717 /nfs/dbraw/zinc/65/47/17/553654717.db2.gz DIRWTXHNLLFBAL-QYACAUHPSA-N -2 0 552.485 -0.893 40 0 biogenic,in-vitro 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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1F ZINC000077916516 1066236885 /nfs/dbraw/zinc/23/68/85/1066236885.db2.gz CCXCDDWASROAJA-IBLRLFODSA-N -4 0 509.173 -0.652 40 0 KBABRL O=C([O-])c1nc[nH]c1C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(CCS(=O)(=O)[O-])cc3)CS[C@H]12)c1ccccc1 ZINC000078073264 553665486 /nfs/dbraw/zinc/66/54/86/553665486.db2.gz LNZMRLHZGOBKAN-CNDUHNDJSA-O -2 0 671.690 -0.264 40 0 KBABRL O=c1[nH]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 553684916 /nfs/dbraw/zinc/68/49/16/553684916.db2.gz BLQCQNFLEGAHPA-RRKCRQDMSA-N -4 0 547.037 -0.709 40 0 KBABRL 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 1066230021 /nfs/dbraw/zinc/23/00/21/1066230021.db2.gz YIDAQAJEKNRLJS-QJAHINBCSA-N -2 0 522.415 -0.135 40 0 endogenous,in-man KBABRL COc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(N(CCO)CCO)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N(CCO)CCO)n1 ZINC000095851081 553713926 /nfs/dbraw/zinc/71/39/26/553713926.db2.gz NXVLPCPHELYQAF-ONEGZZNKSA-N -2 0 794.826 -0.193 40 0 KBABRL CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1 ZINC000096077646 553723831 /nfs/dbraw/zinc/72/38/31/553723831.db2.gz JTBCMZVWWNFUFR-TYHXJLICSA-N -4 0 887.648 -0.316 40 0 in-vitro KBABRL CO[C@@]1(NC(=O)CSc2s[nH]c(=O)c2C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21 ZINC000097978536 1066238238 /nfs/dbraw/zinc/23/82/38/1066238238.db2.gz WCUINLYXNAJTNU-WBVHZDCISA-N -2 0 575.632 -0.333 40 0 KBABRL O=C([O-])C[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc1-2)C(=O)[O-] ZINC000102415337 1066238141 /nfs/dbraw/zinc/23/81/41/1066238141.db2.gz BZADBGDLIPFCIA-HOTGVXAUSA-N -4 0 570.510 -0.690 40 0 KBABRL 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