smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@H](c1ccc(Cl)cc1Cl)[C@H]([NH3+])c1ccc(Cl)cc1Cl ZINC000000732112 219318147 /nfs/dbraw/zinc/31/81/47/219318147.db2.gz UXVDOQZLEYUGHO-ZIAGYGMSSA-N 2 2 350.076 5.000 50 0 FKAALP [NH3+][C@@H](c1ccc(Cl)cc1Cl)[C@@H]([NH3+])c1ccc(Cl)cc1Cl ZINC000000732113 570454097 /nfs/dbraw/zinc/45/40/97/570454097.db2.gz UXVDOQZLEYUGHO-KBPBESRZSA-N 2 2 350.076 5.000 50 0 FKAALP CCc1ccc(-c2cn3c4ccccc4[nH+]c3n2CC[NH+]2CCCCC2)cc1 ZINC000000845934 570460215 /nfs/dbraw/zinc/46/02/15/570460215.db2.gz FJUVUZWJUFBKFH-UHFFFAOYSA-N 2 2 372.516 5.004 50 0 FKAALP Cc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH+]2CCCCC2)cc1 ZINC000000858818 570461492 /nfs/dbraw/zinc/46/14/92/570461492.db2.gz NAHVROQHDZCVSB-UHFFFAOYSA-N 2 2 372.516 5.140 50 0 FKAALP [NH2+]=C(Nc1ccc(CC[NH2+]Cc2cccc(Cl)c2)cc1)c1cccs1 ZINC000001895591 204022234 /nfs/dbraw/zinc/02/22/34/204022234.db2.gz ZZVGLDBDDYESAB-UHFFFAOYSA-N 2 2 369.921 5.171 50 0 in-vivo FKAALP [NH2+]=C1c2ccccc2CN1c1ccc(N2Cc3ccccc3C2=[NH2+])c(Cl)c1 ZINC000003213361 571345580 /nfs/dbraw/zinc/34/55/80/571345580.db2.gz SVCYIJQMNOWDQF-UHFFFAOYSA-N 2 2 372.859 5.031 50 0 FKAALP c1ccc(CC[NH+]2CCC([NH2+]C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000004022838 570573108 /nfs/dbraw/zinc/57/31/08/570573108.db2.gz ODRLWFQCDUTMIO-UHFFFAOYSA-N 2 2 370.540 5.073 50 0 FKAALP CC[NH+](CC)CCNc1cc(-c2ccccc2)[nH+]c2ccc(Cl)cc12 ZINC000004541746 571131198 /nfs/dbraw/zinc/13/11/98/571131198.db2.gz ZPLFKFRELDMWJN-UHFFFAOYSA-N 2 2 353.897 5.309 50 0 FKAALP CCCCCC[C@@H](C)Nc1ccc([NH2+][C@@H](C)CCC[NH+](CC)CC)cc1 ZINC000004552240 571131630 /nfs/dbraw/zinc/13/16/30/571131630.db2.gz GFVQYDVMTCAVFN-RTWAWAEBSA-N 2 2 361.618 6.380 50 0 FKAALP CCCCCC[C@@H](C)[NH2+]c1ccc(N[C@@H](C)CCC[NH+](CC)CC)cc1 ZINC000004552240 571131627 /nfs/dbraw/zinc/13/16/27/571131627.db2.gz GFVQYDVMTCAVFN-RTWAWAEBSA-N 2 2 361.618 6.380 50 0 FKAALP CCCCCC[C@H](C)Nc1ccc([NH2+][C@@H](C)CCC[NH+](CC)CC)cc1 ZINC000004552241 571131650 /nfs/dbraw/zinc/13/16/50/571131650.db2.gz GFVQYDVMTCAVFN-SFTDATJTSA-N 2 2 361.618 6.380 50 0 FKAALP CCCCCC[C@H](C)[NH2+]c1ccc(N[C@@H](C)CCC[NH+](CC)CC)cc1 ZINC000004552241 571131648 /nfs/dbraw/zinc/13/16/48/571131648.db2.gz GFVQYDVMTCAVFN-SFTDATJTSA-N 2 2 361.618 6.380 50 0 FKAALP CCCCCC[C@@H](C)Nc1ccc([NH2+][C@H](C)CCC[NH+](CC)CC)cc1 ZINC000004552242 571131620 /nfs/dbraw/zinc/13/16/20/571131620.db2.gz GFVQYDVMTCAVFN-NHCUHLMSSA-N 2 2 361.618 6.380 50 0 FKAALP CCCCCC[C@@H](C)[NH2+]c1ccc(N[C@H](C)CCC[NH+](CC)CC)cc1 ZINC000004552242 571131619 /nfs/dbraw/zinc/13/16/19/571131619.db2.gz GFVQYDVMTCAVFN-NHCUHLMSSA-N 2 2 361.618 6.380 50 0 FKAALP CCCCCC[C@H](C)Nc1ccc([NH2+][C@H](C)CCC[NH+](CC)CC)cc1 ZINC000004552243 571131745 /nfs/dbraw/zinc/13/17/45/571131745.db2.gz GFVQYDVMTCAVFN-LEWJYISDSA-N 2 2 361.618 6.380 50 0 FKAALP CCCCCC[C@H](C)[NH2+]c1ccc(N[C@H](C)CCC[NH+](CC)CC)cc1 ZINC000004552243 571131744 /nfs/dbraw/zinc/13/17/44/571131744.db2.gz GFVQYDVMTCAVFN-LEWJYISDSA-N 2 2 361.618 6.380 50 0 FKAALP CC[NH+](CC)CCC[NH+](C/C=C/c1ccccc1)C/C=C/c1ccccc1 ZINC000004699216 571163838 /nfs/dbraw/zinc/16/38/38/571163838.db2.gz NGXNAGHFDSKXPZ-GDAWTGGTSA-N 2 2 362.561 5.447 50 0 FKAALP c1ccc(Oc2cccc(C[NH+]3CCC([NH+]4CCCCCC4)CC3)c2)cc1 ZINC000004703440 570601733 /nfs/dbraw/zinc/60/17/33/570601733.db2.gz ABOUIJXJWCDZLU-UHFFFAOYSA-N 2 2 364.533 5.319 50 0 FKAALP Cc1ccc(-c2cn3c4ccccc4[nH+]c3n2CC[NH2+]C2CCCCC2)cc1 ZINC000004806569 207050040 /nfs/dbraw/zinc/05/00/40/207050040.db2.gz WQYSFGWWKKDJGC-UHFFFAOYSA-N 2 2 372.516 5.187 50 0 FKAALP Cc1ccc([C@H]([NH2+]Cc2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)cc1 ZINC000007984403 207214743 /nfs/dbraw/zinc/21/47/43/207214743.db2.gz CNKKUALOXYRRLC-XMMPIXPASA-N 2 2 353.469 5.060 50 0 FKAALP Cc1ccc([C@@H]([NH2+]Cc2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)cc1 ZINC000007984405 204312924 /nfs/dbraw/zinc/31/29/24/204312924.db2.gz CNKKUALOXYRRLC-DEOSSOPVSA-N 2 2 353.469 5.060 50 0 FKAALP CCC[NH+]1CCC([NH2+]Cc2ccc(-c3cccc(Cl)c3Cl)o2)CC1 ZINC000008327823 571040897 /nfs/dbraw/zinc/04/08/97/571040897.db2.gz NOZDPBYYQDTVDP-UHFFFAOYSA-N 2 2 367.320 5.217 50 0 FKAALP CC[NH+](CC)CCn1c2ccccc2[nH+]c1NCc1cccc2ccccc21 ZINC000013748586 220091917 /nfs/dbraw/zinc/09/19/17/220091917.db2.gz XZDQDQIONBBCJK-UHFFFAOYSA-N 2 2 372.516 5.143 50 0 FKAALP CC[NH+](CC)CCn1c2ccccc2[nH+]c1NCc1ccc(C(C)C)cc1 ZINC000013748741 570788897 /nfs/dbraw/zinc/78/88/97/570788897.db2.gz RMWAXAWELFSSFN-UHFFFAOYSA-N 2 2 364.537 5.114 50 0 FKAALP CC[N@H+]1CCC[C@@H]1C[NH2+][C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21 ZINC000019802434 211258053 /nfs/dbraw/zinc/25/80/53/211258053.db2.gz YFPIRWFEOJUQFS-IEBWSBKVSA-N 2 2 372.965 5.162 50 0 FKAALP CC[N@@H+]1CCC[C@@H]1C[NH2+][C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21 ZINC000019802434 211258050 /nfs/dbraw/zinc/25/80/50/211258050.db2.gz YFPIRWFEOJUQFS-IEBWSBKVSA-N 2 2 372.965 5.162 50 0 FKAALP CC[N@H+]1CCC[C@H]1C[NH2+][C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21 ZINC000019802436 220298469 /nfs/dbraw/zinc/29/84/69/220298469.db2.gz YFPIRWFEOJUQFS-PKOBYXMFSA-N 2 2 372.965 5.162 50 0 FKAALP CC[N@@H+]1CCC[C@H]1C[NH2+][C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21 ZINC000019802436 220298465 /nfs/dbraw/zinc/29/84/65/220298465.db2.gz YFPIRWFEOJUQFS-PKOBYXMFSA-N 2 2 372.965 5.162 50 0 FKAALP C[C@H]([NH2+]Cc1ccc(-c2ccccc2)s1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000057801148 205244178 /nfs/dbraw/zinc/24/41/78/205244178.db2.gz NPCFOCFPUPOJHX-KRWDZBQOSA-N 2 2 359.498 5.452 50 0 FKAALP C[C@@H]([NH2+]Cc1ccc(-c2ccccc2)s1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000057801151 205243731 /nfs/dbraw/zinc/24/37/31/205243731.db2.gz NPCFOCFPUPOJHX-QGZVFWFLSA-N 2 2 359.498 5.452 50 0 FKAALP C[NH+](C)CCC[N@@H+](C)Cc1ccccc1Sc1ccc2ccccc2c1 ZINC000075373221 205037606 /nfs/dbraw/zinc/03/76/06/205037606.db2.gz SORPIHFFHFCSIW-UHFFFAOYSA-N 2 2 364.558 5.375 50 0 FKAALP C[NH+](C)CCC[N@H+](C)Cc1ccccc1Sc1ccc2ccccc2c1 ZINC000075373221 205037603 /nfs/dbraw/zinc/03/76/03/205037603.db2.gz SORPIHFFHFCSIW-UHFFFAOYSA-N 2 2 364.558 5.375 50 0 FKAALP Cc1cc(N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c2ccccc2[nH+]1 ZINC000089583065 571212721 /nfs/dbraw/zinc/21/27/21/571212721.db2.gz IXPSBMFSOYHPQY-FQEVSTJZSA-N 2 2 362.864 5.132 50 0 FKAALP Cc1cc(N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c2ccccc2[nH+]1 ZINC000089583069 571212603 /nfs/dbraw/zinc/21/26/03/571212603.db2.gz IXPSBMFSOYHPQY-HXUWFJFHSA-N 2 2 362.864 5.132 50 0 FKAALP CC(C)n1cc[nH+]c1C1CC[NH+](Cc2ccc(C(F)(F)F)c(F)c2)CC1 ZINC000091434210 571239436 /nfs/dbraw/zinc/23/94/36/571239436.db2.gz HMRSCEDOBYGJBR-UHFFFAOYSA-N 2 2 369.406 5.002 50 0 FKAALP c1cn(CC2CCC2)c(C2CC[NH+](Cc3cccc4ccccc43)CC2)[nH+]1 ZINC000091754588 571243292 /nfs/dbraw/zinc/24/32/92/571243292.db2.gz ZRNYYSKGVXNZGH-UHFFFAOYSA-N 2 2 359.517 5.216 50 0 FKAALP CC(C)n1cc[nH+]c1[C@@H]1CCC[N@@H+](Cc2ccc(F)c(C(F)(F)F)c2)C1 ZINC000095366051 209031579 /nfs/dbraw/zinc/03/15/79/209031579.db2.gz DGIYDWWAQLOKMN-OAHLLOKOSA-N 2 2 369.406 5.002 50 0 FKAALP CC(C)n1cc[nH+]c1[C@@H]1CCC[N@H+](Cc2ccc(F)c(C(F)(F)F)c2)C1 ZINC000095366051 209031578 /nfs/dbraw/zinc/03/15/78/209031578.db2.gz DGIYDWWAQLOKMN-OAHLLOKOSA-N 2 2 369.406 5.002 50 0 FKAALP CC(C)n1cc[nH+]c1[C@H]1CCC[N@@H+](Cc2ccc(F)c(C(F)(F)F)c2)C1 ZINC000095366052 570455571 /nfs/dbraw/zinc/45/55/71/570455571.db2.gz DGIYDWWAQLOKMN-HNNXBMFYSA-N 2 2 369.406 5.002 50 0 FKAALP CC(C)n1cc[nH+]c1[C@H]1CCC[N@H+](Cc2ccc(F)c(C(F)(F)F)c2)C1 ZINC000095366052 570455566 /nfs/dbraw/zinc/45/55/66/570455566.db2.gz DGIYDWWAQLOKMN-HNNXBMFYSA-N 2 2 369.406 5.002 50 0 FKAALP C[C@H]([NH2+]Cc1ccc(Cn2cc[nH+]c2)cc1)c1cc(Cl)cc(Cl)c1 ZINC000095967279 209091645 /nfs/dbraw/zinc/09/16/45/209091645.db2.gz RCGIAZPWDUVYCT-AWEZNQCLSA-N 2 2 360.288 5.089 50 0 FKAALP C[C@@H]([NH2+]Cc1ccc(Cn2cc[nH+]c2)cc1)c1cc(Cl)cc(Cl)c1 ZINC000095967280 571333205 /nfs/dbraw/zinc/33/32/05/571333205.db2.gz RCGIAZPWDUVYCT-CQSZACIVSA-N 2 2 360.288 5.089 50 0 FKAALP CC[N@H+]1CCC[C@H]1C[NH2+][C@H]1Cc2cc(Cl)ccc2Sc2ccccc21 ZINC000249701201 521658329 /nfs/dbraw/zinc/65/83/29/521658329.db2.gz YFPIRWFEOJUQFS-HKUYNNGSSA-N 2 2 372.965 5.162 50 0 FKAALP CC[N@@H+]1CCC[C@H]1C[NH2+][C@H]1Cc2cc(Cl)ccc2Sc2ccccc21 ZINC000249701201 521658328 /nfs/dbraw/zinc/65/83/28/521658328.db2.gz YFPIRWFEOJUQFS-HKUYNNGSSA-N 2 2 372.965 5.162 50 0 FKAALP CC[N@H+]1CCC[C@@H]1C[NH2+][C@H]1Cc2cc(Cl)ccc2Sc2ccccc21 ZINC000249701203 521640546 /nfs/dbraw/zinc/64/05/46/521640546.db2.gz YFPIRWFEOJUQFS-MJGOQNOKSA-N 2 2 372.965 5.162 50 0 FKAALP CC[N@@H+]1CCC[C@@H]1C[NH2+][C@H]1Cc2cc(Cl)ccc2Sc2ccccc21 ZINC000249701203 521640542 /nfs/dbraw/zinc/64/05/42/521640542.db2.gz YFPIRWFEOJUQFS-MJGOQNOKSA-N 2 2 372.965 5.162 50 0 FKAALP