smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 ZINC000053147178 569852465 /nfs/dbraw/zinc/85/24/65/569852465.db2.gz RXWNCPJZOCPEPQ-FNQTVZJVSA-N 0 3 471.518 -0.794 40 0 in-vitro JBABHN COc1ccc(C[C@@H](N)C(=O)N(C)[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000053188912 569852424 /nfs/dbraw/zinc/85/24/24/569852424.db2.gz VZPOYHASKSFENZ-BPUAZMIESA-N 0 3 485.545 -0.452 40 0 JBABHN COc1ccc(C[C@@H](N)C(=O)N(C)[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000053188914 569852399 /nfs/dbraw/zinc/85/23/99/569852399.db2.gz VZPOYHASKSFENZ-CGTNEQSUSA-N 0 3 485.545 -0.452 40 0 JBABHN COc1ccc(C[C@@H](N)C(=O)N(C)[C@@H]2[C@H](CO)O[C@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000053188917 569852441 /nfs/dbraw/zinc/85/24/41/569852441.db2.gz VZPOYHASKSFENZ-YWXANTLCSA-N 0 3 485.545 -0.452 40 0 JBABHN COc1ccc(C[C@@H](N)C(=O)N(C)[C@@H]2[C@H](CO)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000053188920 569852426 /nfs/dbraw/zinc/85/24/26/569852426.db2.gz VZPOYHASKSFENZ-FWSLATNXSA-N 0 3 485.545 -0.452 40 0 JBABHN COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000058994963 195386758 /nfs/dbraw/zinc/38/67/58/195386758.db2.gz RXWNCPJZOCPEPQ-PZPPHJHLSA-N 0 3 471.518 -0.794 40 0 in-vitro JBABHN COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000059817042 569607859 /nfs/dbraw/zinc/60/78/59/569607859.db2.gz RXWNCPJZOCPEPQ-VRJGGCKTSA-N 0 3 471.518 -0.794 40 0 in-vitro JBABHN COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000059817043 569607864 /nfs/dbraw/zinc/60/78/64/569607864.db2.gz RXWNCPJZOCPEPQ-CIYCUSFMSA-N 0 3 471.518 -0.794 40 0 in-vitro JBABHN COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000059817045 569607794 /nfs/dbraw/zinc/60/77/94/569607794.db2.gz RXWNCPJZOCPEPQ-JYBRYBCISA-N 0 3 471.518 -0.794 40 0 in-vitro JBABHN COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 ZINC000061389312 569608969 /nfs/dbraw/zinc/60/89/69/569608969.db2.gz RXWNCPJZOCPEPQ-SKPTUPRPSA-N 0 3 471.518 -0.794 40 0 in-man JBABHN COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 ZINC000071789712 569698537 /nfs/dbraw/zinc/69/85/37/569698537.db2.gz RXWNCPJZOCPEPQ-QDMRSNDPSA-N 0 3 471.518 -0.794 40 0 in-vitro JBABHN COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(C4CCN(C)CC4)C3)C2=O)cc1 ZINC000225396240 560043814 /nfs/dbraw/zinc/04/38/14/560043814.db2.gz MEMXLLLXSMQOID-UXHICEINSA-N 0 3 456.543 -0.074 40 0 biogenic,in-vitro JBABHN O=S1(=O)CCN(Cc2cn(C[C@H]3C[C@@H](NCc4ccc(F)cc4)[C@H](O)[C@@H]3O)nn2)CC1 ZINC000225501210 291430906 /nfs/dbraw/zinc/43/09/06/291430906.db2.gz TZEQKMGOMSLKKZ-XLNTUCKNSA-N 0 3 453.540 -0.452 40 0 biogenic,in-vitro JBABHN CC(C)C[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)[O-] ZINC000255982796 570106525 /nfs/dbraw/zinc/10/65/25/570106525.db2.gz KEJKLBKXNJSXOW-MWDXBVQZSA-N 0 3 459.588 -0.934 40 0 JBABHN CC(C)C[C@H](N)C(=O)N[C@H](CO)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000255982797 570106534 /nfs/dbraw/zinc/10/65/34/570106534.db2.gz KEJKLBKXNJSXOW-VVLHAWIVSA-N 0 3 459.588 -0.934 40 0 JBABHN CC(C)C[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)[O-] ZINC000255982798 570106480 /nfs/dbraw/zinc/10/64/80/570106480.db2.gz KEJKLBKXNJSXOW-YLFCFFPRSA-N 0 3 459.588 -0.934 40 0 JBABHN CN(C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]1CC[C@@](O)(Cn2cnc3c2ncnc3N)[C@H](O)C1 ZINC000257221390 570114495 /nfs/dbraw/zinc/11/44/95/570114495.db2.gz DOVWFRHBHSFTRG-MSLCTRMTSA-N 0 3 455.519 -0.213 40 0 JBABHN CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(C)c(=O)[nH]c1=O)CO2 ZINC000257249310 570123119 /nfs/dbraw/zinc/12/31/19/570123119.db2.gz JHQFNBBPCPNMAZ-SPEDKVCISA-N 0 3 479.578 -0.035 40 0 JBABHN CN(C)CCOc1cccc(C(=O)N2C[C@@H](O)[C@H](n3cnc4c3n(C)c(=O)n(C)c4=O)C2)c1 ZINC000257287361 570134907 /nfs/dbraw/zinc/13/49/07/570134907.db2.gz PPOZHKGYDFTKFH-IAGOWNOFSA-N 0 3 456.503 -0.568 40 0 JBABHN C[C@]1(O)C[C@@H](O)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257287469 570134890 /nfs/dbraw/zinc/13/48/90/570134890.db2.gz PQCPYTBPXRYTPJ-BQLSAVKESA-N 0 3 456.507 -0.848 40 0 JBABHN C[C@@]1(O)C[C@H](O)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]1n1cnc2c1nc(N)nc2N ZINC000257287470 570134935 /nfs/dbraw/zinc/13/49/35/570134935.db2.gz PQCPYTBPXRYTPJ-FQSKDFRHSA-N 0 3 456.507 -0.848 40 0 JBABHN Cn1c2c(ncn2[C@@H]2CN(C(=O)c3ccc(OCCN4CCCC4)cc3)C[C@H]2O)c(=O)n(C)c1=O ZINC000257298251 570137961 /nfs/dbraw/zinc/13/79/61/570137961.db2.gz RKWRCBPSHMEGHZ-RTBURBONSA-N 0 3 482.541 -0.034 40 0 JBABHN CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(F)c(=O)[n-]c1=O)CO2 ZINC000257317061 570143647 /nfs/dbraw/zinc/14/36/47/570143647.db2.gz VIEMSCSXDYIMTG-FIKGOQFSSA-N 0 3 483.541 -0.205 40 0 JBABHN CC(=O)NCCCC[C@H]([NH3+])C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(F)c(=O)[n-]c1=O)CO2 ZINC000257320587 570144651 /nfs/dbraw/zinc/14/46/51/570144651.db2.gz VXLQUNKEWDXZBP-FIKGOQFSSA-N 0 3 483.541 -0.205 40 0 JBABHN CC(=O)NCCCC[C@H](N)C(=O)N(C)[C@@H]1CC[C@](O)(Cn2cnc3c2ncnc3N)[C@@H](O)C1 ZINC000257334106 570148740 /nfs/dbraw/zinc/14/87/40/570148740.db2.gz YEPAPGWIPJMJEY-JXSLOMFPSA-N 0 3 462.555 -0.855 40 0 JBABHN CN(C)CCCN(CC(=O)CN(CCCN(C)C)[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000575423571 1067933588 /nfs/dbraw/zinc/93/35/88/1067933588.db2.gz OPBPBIWRTDQXFM-BGYRXZFFSA-N 0 3 494.724 -0.563 40 0 JBABHN CSCC[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2 ZINC000585283992 1068432559 /nfs/dbraw/zinc/43/25/59/1068432559.db2.gz DNZAENGKPFHTDF-XEKQOVJPSA-N 0 3 464.596 0.145 40 0 JBABHN CNC(=O)[C@H]1CN(CC2(O)CCN(c3cccc(OC)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000585284586 1067718360 /nfs/dbraw/zinc/71/83/60/1067718360.db2.gz UAMPOEJEZKDSAK-KRWDZBQOSA-N 0 3 454.593 -0.034 40 0 JBABHN CNC(=O)[C@@H]1CN(CC2(O)CCN(c3cccc(OC)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000585284594 1067718485 /nfs/dbraw/zinc/71/84/85/1067718485.db2.gz UAMPOEJEZKDSAK-QGZVFWFLSA-N 0 3 454.593 -0.034 40 0 JBABHN CSCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2 ZINC000585286215 1067719269 /nfs/dbraw/zinc/71/92/69/1067719269.db2.gz OSBFRVMDOCPCBA-GXZWQRSESA-N 0 3 494.618 -0.412 40 0 JBABHN CC(C)C[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)CO2 ZINC000585290812 1067719246 /nfs/dbraw/zinc/71/92/46/1067719246.db2.gz GSYLEIYHGAPULC-WJONJSRFSA-N 0 3 476.578 -0.119 40 0 JBABHN CCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2 ZINC000585290874 1067719324 /nfs/dbraw/zinc/71/93/24/1067719324.db2.gz ILMXALHXNPTJPW-GXZWQRSESA-N 0 3 462.551 -0.365 40 0 JBABHN CC(C)C[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2 ZINC000585291617 1067719291 /nfs/dbraw/zinc/71/92/91/1067719291.db2.gz QSFVTSJIMOKVMJ-WCJKSRRJSA-N 0 3 476.578 -0.119 40 0 JBABHN O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CCC(c3cncn3CCO)CC2)C1 ZINC000585292242 1067719372 /nfs/dbraw/zinc/71/93/72/1067719372.db2.gz ZAVASGXCSJMSGK-RTWAWAEBSA-N 0 3 450.561 -0.149 40 0 JBABHN CCC[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)CO2 ZINC000585292267 1067719311 /nfs/dbraw/zinc/71/93/11/1067719311.db2.gz ZLYMVXGOYCLSON-PDSXEYIOSA-N 0 3 462.551 -0.365 40 0 JBABHN