smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@]12C=CC[N@H+]3CC[C@@]4(c5ccc(O)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000004096378 560194082 /nfs/dbraw/zinc/19/40/82/560194082.db2.gz MNCVVTFLNVITRD-RLFCDOPRSA-N 1 1 400.475 0.768 10 0 in-vitro HCAEMO CC(C)C[N@H+]1CC[C@@H](N2CCOCC2)[C@@H](CCC(=O)NCCN2CCOCC2)C1 ZINC000012039959 558312636 /nfs/dbraw/zinc/31/26/36/558312636.db2.gz QWVVCAFEXCEPGS-LEWJYISDSA-N 1 1 410.603 0.894 10 0 HCAEMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)C[N@H+]21)NCc1ccc(F)cc1 ZINC000015707650 291182978 /nfs/dbraw/zinc/18/29/78/291182978.db2.gz HDEJAFXGBLSHPI-KSZLIROESA-N 1 1 402.470 0.690 10 0 biogenic HCAEMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)C[N@@H+]21)NCc1ccc(F)cc1 ZINC000015707650 291182976 /nfs/dbraw/zinc/18/29/76/291182976.db2.gz HDEJAFXGBLSHPI-KSZLIROESA-N 1 1 402.470 0.690 10 0 biogenic HCAEMO CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccc(F)cc3)[N@@H+]2C1 ZINC000015707677 291173865 /nfs/dbraw/zinc/17/38/65/291173865.db2.gz ZZLFVPZNWLHYAP-KSZLIROESA-N 1 1 419.501 0.871 10 0 biogenic HCAEMO CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccc(F)cc3)[N@H+]2C1 ZINC000015707677 291173864 /nfs/dbraw/zinc/17/38/64/291173864.db2.gz ZZLFVPZNWLHYAP-KSZLIROESA-N 1 1 419.501 0.871 10 0 biogenic HCAEMO O=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)[N@@H+]2C1 ZINC000015708244 291184553 /nfs/dbraw/zinc/18/45/53/291184553.db2.gz RIUKPPRNCHMPGF-XHSDSOJGSA-N 1 1 421.523 0.450 10 0 biogenic HCAEMO O=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)[N@H+]2C1 ZINC000015708244 291184552 /nfs/dbraw/zinc/18/45/52/291184552.db2.gz RIUKPPRNCHMPGF-XHSDSOJGSA-N 1 1 421.523 0.450 10 0 biogenic HCAEMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccccc3)C[N@H+]21)NC1CC1 ZINC000015708348 291182971 /nfs/dbraw/zinc/18/29/71/291182971.db2.gz VDZSCTRQABGZNV-BBWFWOEESA-N 1 1 401.536 0.973 10 0 HCAEMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccccc3)C[N@@H+]21)NC1CC1 ZINC000015708348 291182969 /nfs/dbraw/zinc/18/29/69/291182969.db2.gz VDZSCTRQABGZNV-BBWFWOEESA-N 1 1 401.536 0.973 10 0 HCAEMO CCN1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000015864261 569016489 /nfs/dbraw/zinc/01/64/89/569016489.db2.gz NVSIEOJWYUXWCU-QGZVFWFLSA-N 1 1 412.531 0.733 10 0 HCAEMO CCN1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000015864262 569016434 /nfs/dbraw/zinc/01/64/34/569016434.db2.gz NVSIEOJWYUXWCU-KRWDZBQOSA-N 1 1 412.531 0.733 10 0 HCAEMO O=S(=O)(CCN(C1CCCC1)S(=O)(=O)c1ccc(F)cc1)N1CC[NH2+]CC1 ZINC000015868826 558759629 /nfs/dbraw/zinc/75/96/29/558759629.db2.gz BHHHRICPMTUDBQ-UHFFFAOYSA-N 1 1 419.544 0.994 10 0 HCAEMO O=S(=O)(CCN(C1CCCC1)S(=O)(=O)c1ccccc1)N1CC[NH2+]CC1 ZINC000015868828 558759522 /nfs/dbraw/zinc/75/95/22/558759522.db2.gz VCDJDQFOJNEJKX-UHFFFAOYSA-N 1 1 401.554 0.855 10 0 HCAEMO CC(C)N(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000015868833 558759623 /nfs/dbraw/zinc/75/96/23/558759623.db2.gz FFIOVDZJPHFJQP-UHFFFAOYSA-N 1 1 409.961 0.974 10 0 HCAEMO COCCCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000015868972 558759534 /nfs/dbraw/zinc/75/95/34/558759534.db2.gz QZKAUCAHGQAYMT-UHFFFAOYSA-N 1 1 419.569 0.257 10 0 HCAEMO CC(C)CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000015868983 558759563 /nfs/dbraw/zinc/75/95/63/558759563.db2.gz UVKLBIFOVMICGX-UHFFFAOYSA-N 1 1 407.533 0.707 10 0 HCAEMO C/C=C(/C)C(=O)O[C@@H]1CC[N@@H+]2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@@H]12 ZINC000015955442 291170989 /nfs/dbraw/zinc/17/09/89/291170989.db2.gz QHOZSLCIKHUPSU-DYPLZJDESA-N 1 1 411.495 0.959 10 0 HCAEMO C/C=C(/C)C(=O)O[C@@H]1CC[N@@H+]2CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)O)[C@@H]12 ZINC000015955443 291170957 /nfs/dbraw/zinc/17/09/57/291170957.db2.gz QHOZSLCIKHUPSU-AUCNRASCSA-N 1 1 411.495 0.959 10 0 HCAEMO O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCC[NH+]1CCOCC1 ZINC000020130732 571314673 /nfs/dbraw/zinc/31/46/73/571314673.db2.gz VMOHAQJSKFJWMT-UHFFFAOYSA-N 1 1 400.479 0.346 10 0 HCAEMO COc1cccc2c1cc1c(=O)n(CC(=O)NCCC[NH+]3CCOCC3)nc(C)n12 ZINC000020384535 568603089 /nfs/dbraw/zinc/60/30/89/568603089.db2.gz QFPKEHNEHCUVHC-UHFFFAOYSA-N 1 1 413.478 0.805 10 0 HCAEMO COc1ccc2c(cc3c(=O)n(CC(=O)NCCC[NH+]4CCOCC4)nc(C)n32)c1 ZINC000020384633 568603139 /nfs/dbraw/zinc/60/31/39/568603139.db2.gz YQSRGDZHKJGNGP-UHFFFAOYSA-N 1 1 413.478 0.805 10 0 HCAEMO Cc1nn(CC(=O)NCCC[NH+]2CCOCC2)c(=O)c2cc3cc(F)ccc3n21 ZINC000020384648 568603047 /nfs/dbraw/zinc/60/30/47/568603047.db2.gz PMEKSVQQFDKMKH-UHFFFAOYSA-N 1 1 401.442 0.935 10 0 HCAEMO O=C(NCCC[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 ZINC000020511773 568621560 /nfs/dbraw/zinc/62/15/60/568621560.db2.gz XPJJXBAVXOEACB-QGZVFWFLSA-N 1 1 402.561 0.268 10 0 HCAEMO O=C(NCCC[NH+]1CCOCC1)[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 ZINC000020511776 568621399 /nfs/dbraw/zinc/62/13/99/568621399.db2.gz XPJJXBAVXOEACB-KRWDZBQOSA-N 1 1 402.561 0.268 10 0 HCAEMO Cn1ccnc1SCCNC(=O)C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1 ZINC000020600750 527448008 /nfs/dbraw/zinc/44/80/08/527448008.db2.gz QRLMUMHXEGHMJZ-SFHVURJKSA-N 1 1 413.547 0.986 10 0 HCAEMO Cn1ccnc1SCCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1 ZINC000020600750 527448003 /nfs/dbraw/zinc/44/80/03/527448003.db2.gz QRLMUMHXEGHMJZ-SFHVURJKSA-N 1 1 413.547 0.986 10 0 HCAEMO Cn1ccnc1SCCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1 ZINC000020600751 527448245 /nfs/dbraw/zinc/44/82/45/527448245.db2.gz QRLMUMHXEGHMJZ-GOSISDBHSA-N 1 1 413.547 0.986 10 0 HCAEMO Cn1ccnc1SCCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1 ZINC000020600751 527448238 /nfs/dbraw/zinc/44/82/38/527448238.db2.gz QRLMUMHXEGHMJZ-GOSISDBHSA-N 1 1 413.547 0.986 10 0 HCAEMO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)N1CC[NH+](C)CC1 ZINC000021021934 568453941 /nfs/dbraw/zinc/45/39/41/568453941.db2.gz VEEGXACRTMTTKW-IBGZPJMESA-N 1 1 420.535 0.523 10 0 HCAEMO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)N1CC[NH+](C)CC1 ZINC000021021940 568454065 /nfs/dbraw/zinc/45/40/65/568454065.db2.gz VEEGXACRTMTTKW-LJQANCHMSA-N 1 1 420.535 0.523 10 0 HCAEMO C[N@H+]1[C@@H]2CCN(Cc3ncc[nH]3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccco1 ZINC000022922583 291175978 /nfs/dbraw/zinc/17/59/78/291175978.db2.gz FLDKRFIBIJQFNI-GMBSWORKSA-N 1 1 400.483 0.472 10 0 biogenic HCAEMO COCCNC(=O)[C@H]1O[C@H](CCN2CC[NH+](Cc3ccccc3)CC2)CC[C@@H]1O ZINC000030878907 291178009 /nfs/dbraw/zinc/17/80/09/291178009.db2.gz CVGZIVLQXILUGL-ACRUOGEOSA-N 1 1 405.539 0.865 10 0 HCAEMO CC(C)CC(=O)Nc1ccc(N2CC[NH+](C[C@@H](O)CN3CCOCC3)CC2)nc1 ZINC000034667972 132793192 /nfs/dbraw/zinc/79/31/92/132793192.db2.gz IQIVXRGYFDWTNA-LJQANCHMSA-N 1 1 405.543 0.881 10 0 HCAEMO CC(C)(CO)[N@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccccc2)C1 ZINC000034691581 557372223 /nfs/dbraw/zinc/37/22/23/557372223.db2.gz XPEXNNYGBNMLTD-HXUWFJFHSA-N 1 1 405.539 0.933 10 0 HCAEMO CC(C)(CO)[N@@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccccc2)C1 ZINC000034691581 557372219 /nfs/dbraw/zinc/37/22/19/557372219.db2.gz XPEXNNYGBNMLTD-HXUWFJFHSA-N 1 1 405.539 0.933 10 0 HCAEMO CC(C)(CO)[N@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccccc2)C1 ZINC000034691582 557372134 /nfs/dbraw/zinc/37/21/34/557372134.db2.gz XPEXNNYGBNMLTD-FQEVSTJZSA-N 1 1 405.539 0.933 10 0 HCAEMO CC(C)(CO)[N@@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccccc2)C1 ZINC000034691582 557372130 /nfs/dbraw/zinc/37/21/30/557372130.db2.gz XPEXNNYGBNMLTD-FQEVSTJZSA-N 1 1 405.539 0.933 10 0 HCAEMO COc1cccc(OC)c1C(=O)N1CCN(C[C@@H]2C[N@@H+](C[C@H](C)O)CCO2)CC1 ZINC000034691607 557372246 /nfs/dbraw/zinc/37/22/46/557372246.db2.gz NKYDNIGRFOMUJX-DLBZAZTESA-N 1 1 407.511 0.543 10 0 HCAEMO COc1cccc(OC)c1C(=O)N1CCN(C[C@@H]2C[N@H+](C[C@H](C)O)CCO2)CC1 ZINC000034691607 557372241 /nfs/dbraw/zinc/37/22/41/557372241.db2.gz NKYDNIGRFOMUJX-DLBZAZTESA-N 1 1 407.511 0.543 10 0 HCAEMO COc1cccc(OC)c1C(=O)N1CCN(C[C@@H]2C[N@@H+](C[C@@H](C)O)CCO2)CC1 ZINC000034691608 557372193 /nfs/dbraw/zinc/37/21/93/557372193.db2.gz NKYDNIGRFOMUJX-IAGOWNOFSA-N 1 1 407.511 0.543 10 0 HCAEMO COc1cccc(OC)c1C(=O)N1CCN(C[C@@H]2C[N@H+](C[C@@H](C)O)CCO2)CC1 ZINC000034691608 557372191 /nfs/dbraw/zinc/37/21/91/557372191.db2.gz NKYDNIGRFOMUJX-IAGOWNOFSA-N 1 1 407.511 0.543 10 0 HCAEMO Cc1ccc(C[N@@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[C@@H](O)C2)N3C)cc1 ZINC000035442593 291182155 /nfs/dbraw/zinc/18/21/55/291182155.db2.gz WJJSCFFHBOBARN-HIUFNZKISA-N 1 1 414.550 0.742 10 0 biogenic HCAEMO Cc1ccc(C[N@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[C@@H](O)C2)N3C)cc1 ZINC000035442593 291182154 /nfs/dbraw/zinc/18/21/54/291182154.db2.gz WJJSCFFHBOBARN-HIUFNZKISA-N 1 1 414.550 0.742 10 0 biogenic HCAEMO Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[C@@H](O)C2)[N@H+]3C)cc1 ZINC000035442593 291182152 /nfs/dbraw/zinc/18/21/52/291182152.db2.gz WJJSCFFHBOBARN-HIUFNZKISA-N 1 1 414.550 0.742 10 0 biogenic HCAEMO CCn1c(=O)c(=O)n(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2cccnc21 ZINC000035449665 569037619 /nfs/dbraw/zinc/03/76/19/569037619.db2.gz XTOLGABNTANLKX-UHFFFAOYSA-N 1 1 407.474 0.923 10 0 HCAEMO CCc1cc(NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)n2nc(C(=O)OC)nc2n1 ZINC000040149461 571196978 /nfs/dbraw/zinc/19/69/78/571196978.db2.gz ADMLEIWZRJUDLT-HIFRSBDPSA-N 1 1 404.471 0.623 10 0 HCAEMO CCc1cc(NC[C@H]([C@@H]2CCOC2)[NH+]2CCOCC2)n2nc(C(=O)OC)nc2n1 ZINC000040149463 571196949 /nfs/dbraw/zinc/19/69/49/571196949.db2.gz ADMLEIWZRJUDLT-UKRRQHHQSA-N 1 1 404.471 0.623 10 0 HCAEMO CCc1cc(NC[C@@H]([C@H]2CCOC2)[NH+]2CCOCC2)n2nc(C(=O)OC)nc2n1 ZINC000040149464 571196997 /nfs/dbraw/zinc/19/69/97/571196997.db2.gz ADMLEIWZRJUDLT-ZFWWWQNUSA-N 1 1 404.471 0.623 10 0 HCAEMO CCc1cc(NC[C@H]([C@H]2CCOC2)[NH+]2CCOCC2)n2nc(C(=O)OC)nc2n1 ZINC000040149465 571196890 /nfs/dbraw/zinc/19/68/90/571196890.db2.gz ADMLEIWZRJUDLT-DZGCQCFKSA-N 1 1 404.471 0.623 10 0 HCAEMO CCN1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000045974493 521633558 /nfs/dbraw/zinc/63/35/58/521633558.db2.gz PAOPTKCHURJZJC-QGZVFWFLSA-N 1 1 424.567 0.602 10 0 HCAEMO CCN1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000045974494 521653496 /nfs/dbraw/zinc/65/34/96/521653496.db2.gz PAOPTKCHURJZJC-KRWDZBQOSA-N 1 1 424.567 0.602 10 0 HCAEMO CC(C)NC(=O)N1CC[NH2+]C[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000067902407 291173872 /nfs/dbraw/zinc/17/38/72/291173872.db2.gz NKALLYOHVQTBBS-IAGOWNOFSA-N 1 1 400.483 0.072 10 0 biogenic HCAEMO Cn1c(C[NH+]2CCC([C@@H]3CCCCCN3S(C)(=O)=O)CC2)cc(=O)n(C)c1=O ZINC000069951903 571251308 /nfs/dbraw/zinc/25/13/08/571251308.db2.gz LTQGAKUWRYWDOG-KRWDZBQOSA-N 1 1 412.556 0.500 10 0 HCAEMO Cn1c(C[NH+]2CCC([C@H]3CCCCCN3S(C)(=O)=O)CC2)cc(=O)n(C)c1=O ZINC000069951904 571251323 /nfs/dbraw/zinc/25/13/23/571251323.db2.gz LTQGAKUWRYWDOG-QGZVFWFLSA-N 1 1 412.556 0.500 10 0 HCAEMO CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@@H+](C)C1 ZINC000101166817 569352556 /nfs/dbraw/zinc/35/25/56/569352556.db2.gz KDLRVYVGXIQJDK-RGZUKHEUSA-N 1 1 424.991 0.390 10 0 HCAEMO COc1cccc(OC)c1C(=O)N1CCN(C[C@H]2C[N@@H+](C[C@H](C)O)CCO2)CC1 ZINC000105038230 560860397 /nfs/dbraw/zinc/86/03/97/560860397.db2.gz NKYDNIGRFOMUJX-IRXDYDNUSA-N 1 1 407.511 0.543 10 0 HCAEMO COc1cccc(OC)c1C(=O)N1CCN(C[C@H]2C[N@H+](C[C@H](C)O)CCO2)CC1 ZINC000105038230 560860395 /nfs/dbraw/zinc/86/03/95/560860395.db2.gz NKYDNIGRFOMUJX-IRXDYDNUSA-N 1 1 407.511 0.543 10 0 HCAEMO CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)[N@@H+](C)C1 ZINC000137084036 559290881 /nfs/dbraw/zinc/29/08/81/559290881.db2.gz KDLRVYVGXIQJDK-YFQSXAKXSA-N 1 1 424.991 0.390 10 0 HCAEMO COc1cccc(OC)c1C(=O)N1CCN(C[C@H]2C[N@@H+](C[C@@H](C)O)CCO2)CC1 ZINC000169679818 569126876 /nfs/dbraw/zinc/12/68/76/569126876.db2.gz NKYDNIGRFOMUJX-SJORKVTESA-N 1 1 407.511 0.543 10 0 HCAEMO COc1cccc(OC)c1C(=O)N1CCN(C[C@H]2C[N@H+](C[C@@H](C)O)CCO2)CC1 ZINC000169679818 569126875 /nfs/dbraw/zinc/12/68/75/569126875.db2.gz NKYDNIGRFOMUJX-SJORKVTESA-N 1 1 407.511 0.543 10 0 HCAEMO Cn1ccnc1C[NH2+]C[C@]1(COc2ccc(S(C)(=O)=O)cc2)C[C@@H](O)[C@@H](O)C1 ZINC000225287249 291182680 /nfs/dbraw/zinc/18/26/80/291182680.db2.gz ADSVYGBKWUOUIZ-DZFIZOCASA-N 1 1 409.508 0.494 10 0 biogenic HCAEMO Cc1cc(C(=O)N[C@@H]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)CC(=O)N(C)C2)nn1C ZINC000225405682 291181249 /nfs/dbraw/zinc/18/12/49/291181249.db2.gz LJEMRYZEPXBNDC-IAGOWNOFSA-N 1 1 418.542 0.250 10 0 HCAEMO C/C=C(/C)C(=O)O[C@@H]1CC[N@@H+]2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@H]12 ZINC000257521436 291170979 /nfs/dbraw/zinc/17/09/79/291170979.db2.gz QHOZSLCIKHUPSU-GYXVHIOLSA-N 1 1 411.495 0.959 10 0 HCAEMO COC(=O)[C@@H]([NH3+])Cn1cnc(I)c1I ZINC000308556516 559011370 /nfs/dbraw/zinc/01/13/70/559011370.db2.gz SPLVFXPZPJTANW-BYPYZUCNSA-N 1 1 420.976 0.593 10 0 HCAEMO COC(=O)[C@H]([NH3+])Cn1cnc(I)c1I ZINC000308556517 559011384 /nfs/dbraw/zinc/01/13/84/559011384.db2.gz SPLVFXPZPJTANW-SCSAIBSYSA-N 1 1 420.976 0.593 10 0 HCAEMO