smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000008683446 562951812 /nfs/dbraw/zinc/95/18/12/562951812.db2.gz QYHWYOGDVNSSLH-ZVHZXABRSA-N 0 2 462.535 3.845 1 30 JHEFLN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000008683446 562951813 /nfs/dbraw/zinc/95/18/13/562951813.db2.gz QYHWYOGDVNSSLH-ZVHZXABRSA-N 0 2 462.535 3.845 1 30 JHEFLN CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1 ZINC000013672868 562982800 /nfs/dbraw/zinc/98/28/00/562982800.db2.gz TVIVIPOVWYABKU-UHFFFAOYSA-N 0 2 450.586 3.839 1 30 JHEFLN Cc1c(N2CCC3=C(C2)/C(=N/O)[C@H](C)CS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000049778019 563203571 /nfs/dbraw/zinc/20/35/71/563203571.db2.gz GEXJSPRRZAAEMM-AFWHTBIHSA-N 0 2 454.552 3.603 1 30 JHEFLN CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=N[S@](=O)ON2)cc1 ZINC000013760704 562989581 /nfs/dbraw/zinc/98/95/81/562989581.db2.gz HWXFEIHVCBECJM-DHUJRADRSA-N 0 2 490.541 3.797 1 30 JHEFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3C#N)cc2)cc1 ZINC000040914916 563155362 /nfs/dbraw/zinc/15/53/62/563155362.db2.gz BTUGHBMTIVGDKM-VWLOTQADSA-N 0 2 495.472 3.612 1 30 JHEFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3C#N)cc2)cc1 ZINC000040914916 563155363 /nfs/dbraw/zinc/15/53/63/563155363.db2.gz BTUGHBMTIVGDKM-VWLOTQADSA-N 0 2 495.472 3.612 1 30 JHEFLN CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@@H](S)CCS ZINC000036757861 563130728 /nfs/dbraw/zinc/13/07/28/563130728.db2.gz ALOQRLGFDCPDSP-MSOLQXFVSA-N 0 2 470.682 3.597 1 30 JHEFLN COc1ccc(C2=C(C(=O)c3cc(OC)c(O)c(OC)c3)c3cc(O)c(OC)cc3C2=O)cc1O ZINC000028650960 563073960 /nfs/dbraw/zinc/07/39/60/563073960.db2.gz QHGIRXSYNFCHHJ-UHFFFAOYSA-N 0 2 478.453 3.828 1 30 JHEFLN COc1cc(OC)c(C(=O)/C=C/c2ccccc2Br)c(O)c1CN1CCOCC1 ZINC000045350881 563191719 /nfs/dbraw/zinc/19/17/19/563191719.db2.gz OLZYIEOBLQZURE-BQYQJAHWSA-N 0 2 462.340 3.900 1 30 JHEFLN Cc1ccc(S(=O)(=O)[C@@]2(CC#Cc3ccc(C(F)(F)F)cc3)SC(=O)NC2=O)cc1 ZINC000026028902 563022158 /nfs/dbraw/zinc/02/21/58/563022158.db2.gz BDROVFVHXMVUHU-LJQANCHMSA-N 0 2 453.463 3.909 1 30 JHEFLN Cc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccc(C(F)(F)F)cc3)SC(=O)NC2=O)cc1 ZINC000026028908 563022269 /nfs/dbraw/zinc/02/22/69/563022269.db2.gz BDROVFVHXMVUHU-IBGZPJMESA-N 0 2 453.463 3.909 1 30 JHEFLN CS(=O)(=O)N=C(O)NCCc1c2cc(Br)ccc2[nH]c1-c1ccc(F)cc1 ZINC000029041486 563091749 /nfs/dbraw/zinc/09/17/49/563091749.db2.gz ASQXPPFKSBAWCP-UHFFFAOYSA-N 0 2 454.321 3.742 1 30 JHEFLN CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@H](S)CCS ZINC000036757859 563130718 /nfs/dbraw/zinc/13/07/18/563130718.db2.gz ALOQRLGFDCPDSP-ROUUACIJSA-N 0 2 470.682 3.597 1 30 JHEFLN Cc1ccc(S(=O)(=O)[C@@]2(CC#Cc3ccc(Br)cc3)SC(=O)NC2=O)cc1 ZINC000003822880 562929347 /nfs/dbraw/zinc/92/93/47/562929347.db2.gz LXBRWNLPUFPAPP-LJQANCHMSA-N 0 2 464.362 3.652 1 30 JHEFLN COc1cc(C=Cc2cc(O)c([C@H]3C(=O)C=C(C)O[C@@H]3c3ccc(O)c(O)c3)c(=O)o2)ccc1O ZINC000013432704 562962294 /nfs/dbraw/zinc/96/22/94/562962294.db2.gz LDTVSIZNVSZWDV-DSJLGJJVSA-N 0 2 478.453 3.969 1 30 JHEFLN O=C(NCCCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NO)OCc1ccccc1 ZINC000040428714 563143177 /nfs/dbraw/zinc/14/31/77/563143177.db2.gz FIAIOOXBOSIPBY-SFHVURJKSA-N 0 2 468.337 3.694 1 30 JHEFLN COc1cc(OC)c(C(=O)/C=C/c2ccccc2Br)c([O-])c1CN1CC[NH+](C)CC1 ZINC000045350728 563191765 /nfs/dbraw/zinc/19/17/65/563191765.db2.gz OXUZBRCWJXAJSH-CMDGGOBGSA-N 0 2 475.383 3.815 1 30 JHEFLN CS(=O)(=O)c1ccc(/C(=N\OCCCCC(=O)[O-])[C@@H](Cc2ccccc2)n2cc[nH+]c2)cc1 ZINC000013738913 562986595 /nfs/dbraw/zinc/98/65/95/562986595.db2.gz HUEHGTXCHOBDGH-GLOZLRHISA-N 0 2 469.563 3.746 1 30 JHEFLN Cc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)N=C(O)NC4CCCCC4)cc3)n2)cc1 ZINC000043019101 563164795 /nfs/dbraw/zinc/16/47/95/563164795.db2.gz OFFYPFKOLWBHJC-UHFFFAOYSA-N 0 2 466.563 3.733 1 30 JHEFLN CC(=O)Nc1nc(C)c(S(=O)(=O)N=C(O)N2c3ccccc3CCc3ccccc32)s1 ZINC000006017982 562936384 /nfs/dbraw/zinc/93/63/84/562936384.db2.gz KNKOOUJHJGHGGO-UHFFFAOYSA-N 0 2 456.549 3.950 1 30 JHEFLN CC1(C)NC(=O)N(C/C(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)=N/O)C1=O ZINC000028821530 563080676 /nfs/dbraw/zinc/08/06/76/563080676.db2.gz XRXOKKLROFIKEH-YSMPRRRNSA-N 0 2 451.401 3.792 1 30 JHEFLN Cn1c(C(=O)n2[nH]c(=O)c3cc(C#N)ccc32)cc2cccc(S(=O)(=O)c3ccccc3)c21 ZINC000040379642 563137281 /nfs/dbraw/zinc/13/72/81/563137281.db2.gz BNFOTWPJPPNAIY-UHFFFAOYSA-N 0 2 456.483 3.627 1 30 JHEFLN CO/N=C1/C2=C(CCN(c3c(N)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C)C2)SC[C@@H]1C ZINC000049793603 563203973 /nfs/dbraw/zinc/20/39/73/563203973.db2.gz ZNRMJFHMJAFXTN-FGXUQTDGSA-N 0 2 468.579 3.775 1 30 JHEFLN CC(C)(C)c1ccc(CN(O)C(=S)NCc2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1 ZINC000028460314 563064541 /nfs/dbraw/zinc/06/45/41/563064541.db2.gz DSMHVKTWZARQQJ-UHFFFAOYSA-N 0 2 466.585 3.941 1 30 JHEFLN CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2ccccc2C(F)(F)F)c1O ZINC000036143832 563122745 /nfs/dbraw/zinc/12/27/45/563122745.db2.gz NEZMHIVTYRWBEX-UHFFFAOYSA-N 0 2 461.853 3.676 1 30 JHEFLN Cc1c(N2CCC3=C(C2)/C(=N/O)[C@@H](C)CS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000049778020 563203544 /nfs/dbraw/zinc/20/35/44/563203544.db2.gz GEXJSPRRZAAEMM-IYIULGAHSA-N 0 2 454.552 3.603 1 30 JHEFLN CO/N=C1/C2=C(CCN(c3c(N)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C)C2)SC[C@H]1C ZINC000049793602 563203975 /nfs/dbraw/zinc/20/39/75/563203975.db2.gz ZNRMJFHMJAFXTN-YBYUCMOYSA-N 0 2 468.579 3.775 1 30 JHEFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N=NC(C)c4ccccc4)CC3)cc21 ZINC000040556699 563145304 /nfs/dbraw/zinc/14/53/04/563145304.db2.gz VJUVEFLZWAYPJZ-YUMHPJSZSA-N 0 2 495.580 3.691 1 30 JHEFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C#N)c1 ZINC000049067816 563200823 /nfs/dbraw/zinc/20/08/23/563200823.db2.gz YIQNROYJCYQWIM-VWLOTQADSA-N 0 2 495.472 3.612 1 30 JHEFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C#N)c1 ZINC000049067816 563200824 /nfs/dbraw/zinc/20/08/24/563200824.db2.gz YIQNROYJCYQWIM-VWLOTQADSA-N 0 2 495.472 3.612 1 30 JHEFLN CO/N=C1\CCSC2=C1CN(c1c(N)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1C)CC2 ZINC000049777971 563203548 /nfs/dbraw/zinc/20/35/48/563203548.db2.gz XXMFJGKILVJUCC-XIEYBQDHSA-N 0 2 454.552 3.529 1 30 JHEFLN CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=N[S@@](=O)ON2)cc1 ZINC000013760705 562989599 /nfs/dbraw/zinc/98/95/99/562989599.db2.gz HWXFEIHVCBECJM-PGUFJCEWSA-N 0 2 490.541 3.797 1 30 JHEFLN CS(=O)(=O)c1ccc(/C(=N\OCCCCC(=O)[O-])[C@H](Cc2ccccc2)n2cc[nH+]c2)cc1 ZINC000013738914 562986558 /nfs/dbraw/zinc/98/65/58/562986558.db2.gz HUEHGTXCHOBDGH-PEGRNHCYSA-N 0 2 469.563 3.746 1 30 JHEFLN COc1ccc(C/C(=N/O)C(=O)NCCc2ccc(O)c(Br)c2)cc1Br ZINC000015268944 563011473 /nfs/dbraw/zinc/01/14/73/563011473.db2.gz KOXDPWRJBODQLS-JCMHNJIXSA-N 0 2 486.160 3.657 1 30 JHEFLN CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@H](S)CCS ZINC000036757858 563130746 /nfs/dbraw/zinc/13/07/46/563130746.db2.gz ALOQRLGFDCPDSP-ZWKOTPCHSA-N 0 2 470.682 3.597 1 30 JHEFLN O=c1ccc(-c2ccc(Cl)cc2)nn1-c1ccc(S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000043020744 563165003 /nfs/dbraw/zinc/16/50/03/563165003.db2.gz NQDZMLAOONQNEY-UHFFFAOYSA-N 0 2 494.960 3.945 1 30 JHEFLN Cc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccc(Br)cc3)SC(=O)NC2=O)cc1 ZINC000001484958 562920146 /nfs/dbraw/zinc/92/01/46/562920146.db2.gz LXBRWNLPUFPAPP-IBGZPJMESA-N 0 2 464.362 3.652 1 30 JHEFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCC#CCO ZINC000013488263 562968269 /nfs/dbraw/zinc/96/82/69/562968269.db2.gz XGEPLEYWMXVDFS-UHFFFAOYSA-N 0 2 497.573 3.750 1 30 JHEFLN CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@@H](S)CCS ZINC000036757860 563130783 /nfs/dbraw/zinc/13/07/83/563130783.db2.gz ALOQRLGFDCPDSP-QZTJIDSGSA-N 0 2 470.682 3.597 1 30 JHEFLN COc1cc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c(O)c1CN1CCOCC1 ZINC000045394328 563195245 /nfs/dbraw/zinc/19/52/45/563195245.db2.gz GHEJTJYHRANOKZ-VOTSOKGWSA-N 0 2 462.340 3.900 1 30 JHEFLN Cn1c(COc2ccc(C=CC(=O)c3cc(-c4nn[nH]n4)ccc3O)cc2)nc2ccccc21 ZINC000013761569 562990085 /nfs/dbraw/zinc/99/00/85/562990085.db2.gz HBBQEJISIMWYOF-XYOKQWHBSA-N 0 2 452.474 3.934 1 30 JHEFLN Cc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)N=C(O)NCc4ccccc4)cc3)n2)cc1 ZINC000043017130 563164589 /nfs/dbraw/zinc/16/45/89/563164589.db2.gz SOJXXAXKQADXFU-UHFFFAOYSA-N 0 2 474.542 3.600 1 30 JHEFLN COc1cc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c([O-])c1CN1CC[NH+](C)CC1 ZINC000045387200 563194623 /nfs/dbraw/zinc/19/46/23/563194623.db2.gz JLVGIBMPJAZTRN-BQYQJAHWSA-N 0 2 475.383 3.815 1 30 JHEFLN CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ccc(C)cn1)CC(C)(C)CC2 ZINC000028565509 563069384 /nfs/dbraw/zinc/06/93/84/563069384.db2.gz WWIPSIPQPKJGFU-UHFFFAOYSA-N 0 2 451.570 3.858 1 30 JHEFLN CS(=O)(=O)N=C(O)NCCCc1ccc2c(ccc(Cl)c2C(=O)NCC2CCCCC2)n1 ZINC000043012175 563164222 /nfs/dbraw/zinc/16/42/22/563164222.db2.gz FYOBCMUFSRQSRK-UHFFFAOYSA-N 0 2 481.018 3.594 1 30 JHEFLN COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C(O)(C(F)(F)F)C(F)(F)F)c(F)c1 ZINC000036161746 563123119 /nfs/dbraw/zinc/12/31/19/563123119.db2.gz WVWYMPHEDAYNLZ-UHFFFAOYSA-N 0 2 471.300 3.890 1 30 JHEFLN CCCCNC(O)=NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1 ZINC000043076798 563166705 /nfs/dbraw/zinc/16/67/05/563166705.db2.gz QCLHYRKLZARHON-UHFFFAOYSA-N 0 2 460.943 3.545 1 30 JHEFLN CC1=CC(=O)[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1 ZINC000013432696 562962339 /nfs/dbraw/zinc/96/23/39/562962339.db2.gz KYFXISLAEBFZFO-NJPHHMIOSA-N 0 2 464.426 3.666 1 30 JHEFLN