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)(C)OC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H]([NH3+])COC(C)(C)C)c2c1C(=O)c1ccccc1C2=O ZINC000029131544 562003203 /nfs/dbraw/zinc/00/32/03/562003203.db2.gz NZDIJXOFSTYGSD-VXKWHMMOSA-N 1 1 610.756 1.803 1 10 KDCFMO COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SC[C@@H](N)C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)[N@@H+]1C ZINC000042803371 562088185 /nfs/dbraw/zinc/08/81/85/562088185.db2.gz IDGGTQFUYFZADM-MKCYGLBDSA-N 1 1 615.705 1.971 1 10 KDCFMO COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SC[C@@H](N)C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)[N@H+]1C ZINC000042803371 562088184 /nfs/dbraw/zinc/08/81/84/562088184.db2.gz IDGGTQFUYFZADM-MKCYGLBDSA-N 1 1 615.705 1.971 1 10 KDCFMO CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC(=O)N2CC[NH+](CC)CC2)c1=O ZINC000045253866 562659831 /nfs/dbraw/zinc/65/98/31/562659831.db2.gz GQFFSMUOVRZLPX-UHFFFAOYSA-N 1 1 509.611 1.865 1 10 KDCFMO CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NCC(=O)N2CC[NH+](CC)CC2)c1=O ZINC000045301752 562660506 /nfs/dbraw/zinc/66/05/06/562660506.db2.gz SQZBWOCANVVLAL-UHFFFAOYSA-N 1 1 509.611 1.865 1 10 KDCFMO COC(=O)[C@H](CCCC[N@@H+](C)[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O)OC(C)=O ZINC000049765411 562676971 /nfs/dbraw/zinc/67/69/71/562676971.db2.gz HFMIPVYXKIUPRZ-VTWZVSIXSA-N 1 1 743.759 1.249 1 10 KDCFMO COC(=O)[C@H](CCCC[N@@H+](C)[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O)OC(C)=O ZINC000049765413 562676948 /nfs/dbraw/zinc/67/69/48/562676948.db2.gz HFMIPVYXKIUPRZ-FNVBZEIRSA-N 1 1 743.759 1.249 1 10 KDCFMO COC(=O)[C@H](CCCC[N@@H+](C)[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O)OC(C)=O ZINC000049765414 562676935 /nfs/dbraw/zinc/67/69/35/562676935.db2.gz HFMIPVYXKIUPRZ-NYAAIBODSA-N 1 1 743.759 1.249 1 10 KDCFMO COC(=O)[C@H](CCCC[N@@H+](C)[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(C)=O ZINC000049765415 562676931 /nfs/dbraw/zinc/67/69/31/562676931.db2.gz HFMIPVYXKIUPRZ-MRRPCLHWSA-N 1 1 743.759 1.249 1 10 KDCFMO NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 ZINC000058590633 562700369 /nfs/dbraw/zinc/70/03/69/562700369.db2.gz WMLRSYORVAKYEV-ZXRKZBAXSA-N 1 1 611.751 1.412 1 10 KDCFMO COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SC[C@H](N)C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)[N@@H+]1C ZINC000058592421 562700589 /nfs/dbraw/zinc/70/05/89/562700589.db2.gz IDGGTQFUYFZADM-AYNXZWFTSA-N 1 1 615.705 1.971 1 10 KDCFMO COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SC[C@H](N)C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)[N@H+]1C ZINC000058592421 562700588 /nfs/dbraw/zinc/70/05/88/562700588.db2.gz IDGGTQFUYFZADM-AYNXZWFTSA-N 1 1 615.705 1.971 1 10 KDCFMO NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)NCc1ccccc1 ZINC000058638747 562701159 /nfs/dbraw/zinc/70/11/59/562701159.db2.gz FLBBIHXQPRFFFI-ZXRKZBAXSA-N 1 1 611.751 1.412 1 10 KDCFMO COCCOc1ccc(N2CC[NH+](CCn3ncc4c5nn(Cc6ccccc6)c(=O)n5c(N)nc43)CC2)c(F)c1 ZINC000071296846 562717663 /nfs/dbraw/zinc/71/76/63/562717663.db2.gz PNGNBTDZXHEYMO-UHFFFAOYSA-N 1 1 561.622 1.858 1 10 KDCFMO CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CC[NH3+])CC4)c2)CC1 ZINC000071317900 562718346 /nfs/dbraw/zinc/71/83/46/562718346.db2.gz FNVWTCCOPVJPNB-UHFFFAOYSA-N 1 1 531.543 1.890 1 10 KDCFMO Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N@@H+](C)C[C@@H]4CO)ccc3OC(F)(F)F)ncc1CC2 ZINC000071318312 562718470 /nfs/dbraw/zinc/71/84/70/562718470.db2.gz VCZOROQVTTWAJY-OAHLLOKOSA-N 1 1 532.527 1.830 1 10 KDCFMO Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N@@H+](C)C[C@H]4CO)ccc3OC(F)(F)F)ncc1CC2 ZINC000071329387 562718897 /nfs/dbraw/zinc/71/88/97/562718897.db2.gz VCZOROQVTTWAJY-HNNXBMFYSA-N 1 1 532.527 1.830 1 10 KDCFMO COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CC3(c4ccc(N)[nH+]c4)CCCC3)cc(O)c1C2=O ZINC000085568989 565144516 /nfs/dbraw/zinc/14/45/16/565144516.db2.gz YZLYWJXBMPWEHN-SVRKAYTQSA-N 1 1 606.628 1.387 1 10 biogenic,in-vitro KDCFMO COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CC3(c4ccc(N)[nH+]c4)CCCCC3)cc(O)c1C2=O ZINC000085568993 291715623 /nfs/dbraw/zinc/71/56/23/291715623.db2.gz VIBOMSMYDCFUEL-XFXFFQFUSA-N 1 1 620.655 1.777 1 10 biogenic,in-vitro KDCFMO CC1C=C2C(=O)c3cccc(O[C@@H]4O[C@@]5(CO)C=C[C@H](Cc6cc[nH+]c(N)c6)[C@@](O)([C@H]4O)[C@@H]5O)c3C(=O)C2=C(O)C1 ZINC000085592422 291695419 /nfs/dbraw/zinc/69/54/19/291695419.db2.gz JNSRJRRSZDDWNB-GMQLXZRMSA-N 1 1 562.575 1.025 1 10 biogenic,in-vitro KDCFMO C[NH2+]CNc1cc(CC/C(C)=C(\CO)C[C@@]23O[C@]2(C(=O)OCCO)C(=O)c2ccccc2C3=O)ccn1 ZINC000085592657 560065619 /nfs/dbraw/zinc/06/56/19/560065619.db2.gz QXRGUIACCSSTAS-PAFZXYDCSA-N 1 1 509.559 1.424 1 10 biogenic,in-vitro KDCFMO [N-]=[N+]=NCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095548806 562759482 /nfs/dbraw/zinc/75/94/82/562759482.db2.gz MYVUEODOVVIFLC-IHZBLBIESA-N 1 1 782.911 1.477 1 10 KDCFMO COc1ccc(N2CCN(C(=O)CNC(=O)CCC[N@H+]3CCc4cccc5c4[C@@H]3CNC5=O)CC2)cc1 ZINC000095581656 562772301 /nfs/dbraw/zinc/77/23/01/562772301.db2.gz NMRKBOTUPOLSGM-DEOSSOPVSA-N 1 1 505.619 1.583 1 10 KDCFMO COc1ccc(N2CCN(C(=O)CNC(=O)CCC[N@H+]3CCc4cccc5c4[C@H]3CNC5=O)CC2)cc1 ZINC000095581657 562772268 /nfs/dbraw/zinc/77/22/68/562772268.db2.gz NMRKBOTUPOLSGM-XMMPIXPASA-N 1 1 505.619 1.583 1 10 KDCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC)cccc12 ZINC000095754024 562788863 /nfs/dbraw/zinc/78/88/63/562788863.db2.gz YIBDRCQJMLYBPV-LVVXBAQPSA-N 1 1 612.661 1.696 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCCN1CCOCC1)Cc1cccnc1 ZINC000103246056 562819813 /nfs/dbraw/zinc/81/98/13/562819813.db2.gz HRFQLDLMQNMNDE-FTJBHMTQSA-N 1 1 572.732 1.482 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCCN1CCOCC1)Cc1cccnc1 ZINC000103246060 562819823 /nfs/dbraw/zinc/81/98/23/562819823.db2.gz HRFQLDLMQNMNDE-UIOOFZCWSA-N 1 1 572.732 1.482 1 10 KDCFMO O=C(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246074 562819773 /nfs/dbraw/zinc/81/97/73/562819773.db2.gz YYTKYXPQCPHWLH-FTJBHMTQSA-N 1 1 523.634 1.825 1 10 KDCFMO O=C(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246077 562819801 /nfs/dbraw/zinc/81/98/01/562819801.db2.gz YYTKYXPQCPHWLH-UIOOFZCWSA-N 1 1 523.634 1.825 1 10 KDCFMO O=C(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246079 562819810 /nfs/dbraw/zinc/81/98/10/562819810.db2.gz YYTKYXPQCPHWLH-CLJLJLNGSA-N 1 1 523.634 1.825 1 10 KDCFMO O=C(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246081 562819839 /nfs/dbraw/zinc/81/98/39/562819839.db2.gz YYTKYXPQCPHWLH-IZZNHLLZSA-N 1 1 523.634 1.825 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246096 562819861 /nfs/dbraw/zinc/81/98/61/562819861.db2.gz GHPFJFIFYMTOFD-LOSJGSFVSA-N 1 1 565.737 1.761 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246098 562819871 /nfs/dbraw/zinc/81/98/71/562819871.db2.gz GHPFJFIFYMTOFD-DQEYMECFSA-N 1 1 565.737 1.761 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246101 562819889 /nfs/dbraw/zinc/81/98/89/562819889.db2.gz GHPFJFIFYMTOFD-JWQCQUIFSA-N 1 1 565.737 1.761 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246104 562819866 /nfs/dbraw/zinc/81/98/66/562819866.db2.gz GHPFJFIFYMTOFD-RPBOFIJWSA-N 1 1 565.737 1.761 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCC1 ZINC000103246127 562819883 /nfs/dbraw/zinc/81/98/83/562819883.db2.gz WFQHGVIGSDUMJI-BJKOFHAPSA-N 1 1 551.710 1.371 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCC1 ZINC000103246129 562819881 /nfs/dbraw/zinc/81/98/81/562819881.db2.gz WFQHGVIGSDUMJI-ZEQRLZLVSA-N 1 1 551.710 1.371 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCC1 ZINC000103246131 562819853 /nfs/dbraw/zinc/81/98/53/562819853.db2.gz WFQHGVIGSDUMJI-DNQXCXABSA-N 1 1 551.710 1.371 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCC1 ZINC000103246132 562819849 /nfs/dbraw/zinc/81/98/49/562819849.db2.gz WFQHGVIGSDUMJI-RPWUZVMVSA-N 1 1 551.710 1.371 1 10 KDCFMO C[NH+]1CCN(C(=O)c2cccc(N3CCc4c3nc(N3CCOCC3)nc4-c3cnc(N)nc3)c2)CC1 ZINC000118758829 562830544 /nfs/dbraw/zinc/83/05/44/562830544.db2.gz WLFNJMGPVOWFPV-UHFFFAOYSA-N 1 1 501.595 1.434 1 10 KDCFMO C[NH+]1CCN(C(=O)c2ccc(N3CCc4c3nc(N3CCOCC3)nc4-c3cnc(N)nc3)cc2)CC1 ZINC000118760761 562830508 /nfs/dbraw/zinc/83/05/08/562830508.db2.gz AXRPBWXWDKFKQI-UHFFFAOYSA-N 1 1 501.595 1.434 1 10 KDCFMO CC(=O)N1CC[NH+](Cc2ccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2)CC1 ZINC000147539508 562839408 /nfs/dbraw/zinc/83/94/08/562839408.db2.gz SIIBOGOIHIGFOP-UHFFFAOYSA-N 1 1 503.607 1.949 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCCN1CCOCC1)Cc1cccnc1 ZINC000169311303 562855064 /nfs/dbraw/zinc/85/50/64/562855064.db2.gz HRFQLDLMQNMNDE-IZZNHLLZSA-N 1 1 572.732 1.482 1 10 KDCFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCCN1CCOCC1)Cc1cccnc1 ZINC000169311305 562855070 /nfs/dbraw/zinc/85/50/70/562855070.db2.gz HRFQLDLMQNMNDE-CLJLJLNGSA-N 1 1 572.732 1.482 1 10 KDCFMO COc1c(=O)n(C)c(Cc2ccccc2)nc1C(=O)N1CC[NH+](CCCNC(=O)c2ccc(O)c(O)c2)CC1 ZINC000299855298 562891636 /nfs/dbraw/zinc/89/16/36/562891636.db2.gz DKCZFZRXGXNPCM-UHFFFAOYSA-N 1 1 535.601 1.369 1 10 KDCFMO COc1c(=O)n(C)c(Cc2ccc(O)cc2)nc1C(=O)N1CC[NH+](CCCNC(=O)c2ccc(O)c(O)c2)CC1 ZINC000299858077 562892385 /nfs/dbraw/zinc/89/23/85/562892385.db2.gz QAIANVFGMFWSMR-UHFFFAOYSA-N 1 1 551.600 1.074 1 10 KDCFMO COc1c(=O)n(C)c(Cc2ccc(F)cc2)nc1C(=O)N1CC[NH+](CCCNC(=O)c2ccc(O)c(O)c2)CC1 ZINC000299858795 562892526 /nfs/dbraw/zinc/89/25/26/562892526.db2.gz UIKYCFRFIDGLEM-UHFFFAOYSA-N 1 1 553.591 1.508 1 10 KDCFMO C[C@H](NC(=O)[C@@H](N)Cc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc3ccc(N)cc3)cc1C2=O ZINC000653747686 562910515 /nfs/dbraw/zinc/91/05/15/562910515.db2.gz LIHCDMQKWKYQQV-AWMUEAEQSA-N 1 1 704.788 1.653 1 10 KDCFMO C[C@H](NC(=O)[C@H](N)Cc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc3ccc(N)cc3)cc1C2=O ZINC000653747687 562910521 /nfs/dbraw/zinc/91/05/21/562910521.db2.gz LIHCDMQKWKYQQV-PYTHCZBLSA-N 1 1 704.788 1.653 1 10 KDCFMO C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3ccc(N)cc3)cc1C2=O ZINC000653747688 562910512 /nfs/dbraw/zinc/91/05/12/562910512.db2.gz LIHCDMQKWKYQQV-WHYVHFBVSA-N 1 1 704.788 1.653 1 10 KDCFMO C[C@H](NC(=O)[C@H](N)Cc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc3ccc(N)cc3)cc1C2=O ZINC000653747688 562910511 /nfs/dbraw/zinc/91/05/11/562910511.db2.gz LIHCDMQKWKYQQV-WHYVHFBVSA-N 1 1 704.788 1.653 1 10 KDCFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2cnnn2CCCC1=O ZINC000061946330 562703976 /nfs/dbraw/zinc/70/39/76/562703976.db2.gz OKVDUKBBVHEMKE-WZOHSFFVSA-N 1 1 500.644 1.763 3 10 KDCFMO