smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000004963446 554484129 /nfs/dbraw/zinc/48/41/29/554484129.db2.gz GPSWIPSPPHPSMY-WMPKNSHKSA-N 1 3 466.670 3.480 40 0 JGABHO N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000004963446 554484131 /nfs/dbraw/zinc/48/41/31/554484131.db2.gz GPSWIPSPPHPSMY-WMPKNSHKSA-N 1 3 466.670 3.480 40 0 JGABHO CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1 ZINC000222013491 569883808 /nfs/dbraw/zinc/88/38/08/569883808.db2.gz GKUWVUVTUGDHML-UXPWSPDFSA-N 1 3 454.537 3.186 40 0 JGABHO CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000222013491 569883809 /nfs/dbraw/zinc/88/38/09/569883809.db2.gz GKUWVUVTUGDHML-UXPWSPDFSA-N 1 3 454.537 3.186 40 0 JGABHO CCCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCCC)cc2)cc1 ZINC000004917219 554483594 /nfs/dbraw/zinc/48/35/94/554483594.db2.gz TVVKGOWTAKXFKO-UHFFFAOYSA-N 1 3 474.627 3.176 40 0 JGABHO C[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H](N[C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O ZINC000013388264 555393834 /nfs/dbraw/zinc/39/38/34/555393834.db2.gz GAYZXSULDPNZOI-CKDKRRSNSA-N 1 3 494.636 3.287 40 0 JGABHO C[C@@H]1CCCC[C@H]1N[C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+][C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O ZINC000013388264 555393837 /nfs/dbraw/zinc/39/38/37/555393837.db2.gz GAYZXSULDPNZOI-CKDKRRSNSA-N 1 3 494.636 3.287 40 0 JGABHO CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(Cc2cc([C@H](O)C[NH2+]C(C)(C)C)cc(CO)c2[O-])c1 ZINC000077270662 569705241 /nfs/dbraw/zinc/70/52/41/569705241.db2.gz YGTPUUFMIIQKAR-DHIUTWEWSA-N 1 3 460.615 3.024 40 0 in-vitro JGABHO CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(Cc2cc([C@@H](O)C[NH2+]C(C)(C)C)cc(CO)c2[O-])c1 ZINC000077270667 569705251 /nfs/dbraw/zinc/70/52/51/569705251.db2.gz YGTPUUFMIIQKAR-GOTSBHOMSA-N 1 3 460.615 3.024 40 0 in-vitro JGABHO CC(C)[C@@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1 ZINC000057774415 195359760 /nfs/dbraw/zinc/35/97/60/195359760.db2.gz GKUWVUVTUGDHML-FFZOFVMBSA-N 1 3 454.537 3.186 40 0 JGABHO CC(C)[C@@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000057774415 195359762 /nfs/dbraw/zinc/35/97/62/195359762.db2.gz GKUWVUVTUGDHML-FFZOFVMBSA-N 1 3 454.537 3.186 40 0 JGABHO CCN(Cc1ccnc(N2CCOCC2)n1)[C@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257226952 570116151 /nfs/dbraw/zinc/11/61/51/570116151.db2.gz FMYLYGNVZJBLGL-VWLOTQADSA-N 1 3 465.642 3.349 40 0 JGABHO CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1 ZINC000057774412 195359948 /nfs/dbraw/zinc/35/99/48/195359948.db2.gz GKUWVUVTUGDHML-VDGAXYAQSA-N 1 3 454.537 3.186 40 0 JGABHO CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000057774412 195359951 /nfs/dbraw/zinc/35/99/51/195359951.db2.gz GKUWVUVTUGDHML-VDGAXYAQSA-N 1 3 454.537 3.186 40 0 JGABHO CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1 ZINC000057774418 195360060 /nfs/dbraw/zinc/36/00/60/195360060.db2.gz GKUWVUVTUGDHML-DBVUQKKJSA-N 1 3 454.537 3.186 40 0 JGABHO CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000057774418 195360061 /nfs/dbraw/zinc/36/00/61/195360061.db2.gz GKUWVUVTUGDHML-DBVUQKKJSA-N 1 3 454.537 3.186 40 0 JGABHO CC(C)(C)NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]C(C)(C)C)cc2)cc1 ZINC000001580994 553979599 /nfs/dbraw/zinc/97/95/99/553979599.db2.gz SNNDQQAMEBGLAQ-UHFFFAOYSA-N 1 3 474.627 3.173 40 0 JGABHO C[C@H]1CCCC[C@H]1N[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([NH2+][C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O ZINC000013388266 555393735 /nfs/dbraw/zinc/39/37/35/555393735.db2.gz GAYZXSULDPNZOI-YIPPPDBNSA-N 1 3 494.636 3.287 40 0 JGABHO C[C@H]1CCCC[C@H]1N[C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+][C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O ZINC000013388266 555393739 /nfs/dbraw/zinc/39/37/39/555393739.db2.gz GAYZXSULDPNZOI-YIPPPDBNSA-N 1 3 494.636 3.287 40 0 JGABHO CCN(Cc1ccnc(N2CCOCC2)n1)[C@@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257226951 570116168 /nfs/dbraw/zinc/11/61/68/570116168.db2.gz FMYLYGNVZJBLGL-RUZDIDTESA-N 1 3 465.642 3.349 40 0 JGABHO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)COCCN(C)C)C[C@@H]32)cc1 ZINC000257299560 570138189 /nfs/dbraw/zinc/13/81/89/570138189.db2.gz RQNZUIAHWUGVEY-TWJOJJKGSA-N 1 3 451.611 3.090 40 0 JGABHO COc1ccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)COCCN(C)C)C[C@@H]32)cc1 ZINC000257299560 570138191 /nfs/dbraw/zinc/13/81/91/570138191.db2.gz RQNZUIAHWUGVEY-TWJOJJKGSA-N 1 3 451.611 3.090 40 0 JGABHO C[C@H]1CCCC[C@H]1[NH2+][C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](N[C@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O ZINC000013388262 555393894 /nfs/dbraw/zinc/39/38/94/555393894.db2.gz GAYZXSULDPNZOI-KEPNZDNYSA-N 1 3 494.636 3.287 40 0 JGABHO C[C@H]1CCCC[C@H]1N[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([NH2+][C@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O ZINC000013388262 555393897 /nfs/dbraw/zinc/39/38/97/555393897.db2.gz GAYZXSULDPNZOI-KEPNZDNYSA-N 1 3 494.636 3.287 40 0 JGABHO CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1 ZINC000222013603 569883815 /nfs/dbraw/zinc/88/38/15/569883815.db2.gz GKUWVUVTUGDHML-AHRSYUTCSA-N 1 3 454.537 3.186 40 0 JGABHO CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000222013603 569883816 /nfs/dbraw/zinc/88/38/16/569883816.db2.gz GKUWVUVTUGDHML-AHRSYUTCSA-N 1 3 454.537 3.186 40 0 JGABHO COc1ccc(CN(C)[C@H]2CN(Cc3cccc(OCC[NH+]4CCCCC4)c3)C[C@@H]2O)cc1 ZINC000257240638 570120391 /nfs/dbraw/zinc/12/03/91/570120391.db2.gz HULMJGOGWLYUMI-SVBPBHIXSA-N 1 3 453.627 3.237 40 0 JGABHO N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000004963449 554484076 /nfs/dbraw/zinc/48/40/76/554484076.db2.gz GPSWIPSPPHPSMY-UIOOFZCWSA-N 1 3 466.670 3.480 40 0 JGABHO C[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H](N[C@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O ZINC000247979526 570072113 /nfs/dbraw/zinc/07/21/13/570072113.db2.gz GAYZXSULDPNZOI-CUFVDVMRSA-N 1 3 494.636 3.287 40 0 JGABHO C[C@@H]1CCCC[C@@H]1N[C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+][C@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O ZINC000247979526 570072114 /nfs/dbraw/zinc/07/21/14/570072114.db2.gz GAYZXSULDPNZOI-CUFVDVMRSA-N 1 3 494.636 3.287 40 0 JGABHO CC[C@H](C)NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+][C@@H](C)CC)cc2)cc1 ZINC000004917202 554483580 /nfs/dbraw/zinc/48/35/80/554483580.db2.gz WUJXWWBIKAFXTA-ROUUACIJSA-N 1 3 474.627 3.173 40 0 JGABHO CCOC(=O)c1ccc(N2C(=O)C[C@H](NCC3CC[NH+](Cc4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000015023272 555864270 /nfs/dbraw/zinc/86/42/70/555864270.db2.gz BSFODZSZCRNAOK-DEOSSOPVSA-N 1 3 479.577 3.006 40 0 JGABHO CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006193090 521284073 /nfs/dbraw/zinc/28/40/73/521284073.db2.gz YCFQUCNMEGCVHQ-UHFFFAOYSA-N 1 3 487.714 3.431 40 0 JGABHO C[C@@H]1CCCC[C@@H]1N[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([NH2+][C@H]4CCCC[C@H]4C)C3=O)cc2)C1=O ZINC000247979536 570072000 /nfs/dbraw/zinc/07/20/00/570072000.db2.gz GAYZXSULDPNZOI-IBQKTUQISA-N 1 3 494.636 3.287 40 0 JGABHO C[C@@H]1CCCC[C@@H]1N[C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+][C@H]4CCCC[C@H]4C)C3=O)cc2)C1=O ZINC000247979536 570072002 /nfs/dbraw/zinc/07/20/02/570072002.db2.gz GAYZXSULDPNZOI-IBQKTUQISA-N 1 3 494.636 3.287 40 0 JGABHO C[C@@H]1CCCC[C@H]1[NH2+][C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](N[C@H]4CCCC[C@H]4C)C3=O)cc2)C1=O ZINC000247979533 570072118 /nfs/dbraw/zinc/07/21/18/570072118.db2.gz GAYZXSULDPNZOI-FEXDQFBZSA-N 1 3 494.636 3.287 40 0 JGABHO C[C@@H]1CCCC[C@H]1N[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([NH2+][C@H]4CCCC[C@H]4C)C3=O)cc2)C1=O ZINC000247979533 570072119 /nfs/dbraw/zinc/07/21/19/570072119.db2.gz GAYZXSULDPNZOI-FEXDQFBZSA-N 1 3 494.636 3.287 40 0 JGABHO COc1cc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000257275088 570131226 /nfs/dbraw/zinc/13/12/26/570131226.db2.gz NNVVEGPQCQZKAC-VXKWHMMOSA-N 1 3 467.601 3.082 40 0 JGABHO CC(C)[C@@H](N)C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1 ZINC000057774422 195359696 /nfs/dbraw/zinc/35/96/96/195359696.db2.gz GKUWVUVTUGDHML-PWIZWCRZSA-N 1 3 454.537 3.186 40 0 JGABHO CC(C)[C@@H](N)C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000057774422 195359698 /nfs/dbraw/zinc/35/96/98/195359698.db2.gz GKUWVUVTUGDHML-PWIZWCRZSA-N 1 3 454.537 3.186 40 0 JGABHO CC[C@@H](C)NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+][C@H](C)CC)cc2)cc1 ZINC000004917208 554483523 /nfs/dbraw/zinc/48/35/23/554483523.db2.gz WUJXWWBIKAFXTA-QZTJIDSGSA-N 1 3 474.627 3.173 40 0 JGABHO N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000004963447 554484081 /nfs/dbraw/zinc/48/40/81/554484081.db2.gz GPSWIPSPPHPSMY-CLJLJLNGSA-N 1 3 466.670 3.480 40 0 JGABHO C[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H](N[C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O ZINC000013388260 555393797 /nfs/dbraw/zinc/39/37/97/555393797.db2.gz GAYZXSULDPNZOI-DFFBZWOXSA-N 1 3 494.636 3.287 40 0 JGABHO C[C@@H]1CCCC[C@@H]1N[C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+][C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O ZINC000013388260 555393801 /nfs/dbraw/zinc/39/38/01/555393801.db2.gz GAYZXSULDPNZOI-DFFBZWOXSA-N 1 3 494.636 3.287 40 0 JGABHO CCOC(=O)c1ccc(N2C(=O)C[C@@H](NCC3CC[NH+](Cc4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000100215119 569755630 /nfs/dbraw/zinc/75/56/30/569755630.db2.gz BSFODZSZCRNAOK-XMMPIXPASA-N 1 3 479.577 3.006 40 0 JGABHO CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(Cc2cc([C@H](O)C[NH2+]C(C)(C)C)cc(CO)c2[O-])c1 ZINC000077270657 569705245 /nfs/dbraw/zinc/70/52/45/569705245.db2.gz YGTPUUFMIIQKAR-XZOQPEGZSA-N 1 3 460.615 3.024 40 0 in-vitro JGABHO CC(C)(C)[NH2+]C[C@H](O)c1cc(CO)c([O-])c(Cc2cc([C@H](O)C[NH2+]C(C)(C)C)ccc2O)c1 ZINC000077270672 569705249 /nfs/dbraw/zinc/70/52/49/569705249.db2.gz YGTPUUFMIIQKAR-PKTZIBPZSA-N 1 3 460.615 3.024 40 0 in-vitro JGABHO