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@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(O)c(C[NH+]2CCOCC2)c1 ZINC000031923569 570507749 /nfs/dbraw/zinc/50/77/49/570507749.db2.gz CJCLOJYYXSFFKS-GOTSBHOMSA-N 1 1 383.532 4.920 40 10 GJCBMO CC[NH+](CC)c1ccc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)cc1 ZINC000005247173 204122349 /nfs/dbraw/zinc/12/23/49/204122349.db2.gz OCFLRNOQNZIGOU-XSFVSMFZSA-N 1 1 382.895 4.905 40 10 GJCBMO Cc1ccc(C[N@@H+](CCCn2ccnc2)Cc2ccc(N3CCCC3)c(F)c2)o1 ZINC000036740261 205022272 /nfs/dbraw/zinc/02/22/72/205022272.db2.gz XDLDVYGKYWDOIE-UHFFFAOYSA-N 1 1 396.510 4.616 40 10 GJCBMO CC1CC[NH+](Cc2c([O-])c(O)c(C[NH+]3CCC(C)CC3)c3ccccc32)CC1 ZINC000096305854 570228358 /nfs/dbraw/zinc/22/83/58/570228358.db2.gz GZDQZNIZCWDFPG-UHFFFAOYSA-N 1 1 382.548 4.715 40 10 GJCBMO Cc1ccc(C[N@@H+](Cc2cc(C)n(-c3ccc(C)cn3)c2C)C[C@@H](C)O)s1 ZINC000019216209 210232088 /nfs/dbraw/zinc/23/20/88/210232088.db2.gz XEMZNMCKJIQTBB-QGZVFWFLSA-N 1 1 383.561 4.550 40 10 GJCBMO Cc1cc[nH+]c(N[C@H](c2cccnc2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000045944553 209196214 /nfs/dbraw/zinc/19/62/14/209196214.db2.gz JGAQVXXYNMYEGH-LJQANCHMSA-N 1 1 376.847 4.894 40 10 GJCBMO Cc1cc[nH+]c(N[C@@H](c2cccnc2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000045944551 209194525 /nfs/dbraw/zinc/19/45/25/209194525.db2.gz JGAQVXXYNMYEGH-IBGZPJMESA-N 1 1 376.847 4.894 40 10 GJCBMO Cc1ccc[nH+]c1N[C@@H](c1cccnc1)c1cc(Cl)c2cccnc2c1O ZINC000046085508 212056249 /nfs/dbraw/zinc/05/62/49/212056249.db2.gz WEGIIIJERGFKDD-SFHVURJKSA-N 1 1 376.847 4.894 40 10 GJCBMO CC[C@@H](c1ccc(O)c(CN2CC[NH+](C)CC2)c1)[C@H](CC)c1ccc(OC)cc1 ZINC000019366908 210244268 /nfs/dbraw/zinc/24/42/68/210244268.db2.gz ORAVMMPYPPCELG-RPWUZVMVSA-N 1 1 396.575 4.836 40 10 GJCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc([N+](=O)[O-])cc3)S2)cc1 ZINC000006869790 570497598 /nfs/dbraw/zinc/49/75/98/570497598.db2.gz JLKWHQQJCWAXJA-AQTBWJFISA-N 1 1 396.472 4.523 40 10 GJCBMO Cc1ccc(C[N@@H+](Cc2cc(C)n(-c3ccc(C)cn3)c2C)C[C@H](C)O)s1 ZINC000019216211 210231238 /nfs/dbraw/zinc/23/12/38/210231238.db2.gz XEMZNMCKJIQTBB-KRWDZBQOSA-N 1 1 383.561 4.550 40 10 GJCBMO Cc1cccc(N[C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)[nH+]1 ZINC000045944548 209194984 /nfs/dbraw/zinc/19/49/84/209194984.db2.gz VQNWSJCXINAUOY-IBGZPJMESA-N 1 1 376.847 4.894 40 10 GJCBMO CC[C@@H](c1ccc(O)c(C[NH+]2CCOCC2)c1)[C@H](CC)c1ccc(OC)cc1 ZINC000031923566 570507704 /nfs/dbraw/zinc/50/77/04/570507704.db2.gz CJCLOJYYXSFFKS-PKTZIBPZSA-N 1 1 383.532 4.920 40 10 GJCBMO CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(O)c(CN2CC[NH+](C)CC2)c1 ZINC000019366907 210244349 /nfs/dbraw/zinc/24/43/49/210244349.db2.gz ORAVMMPYPPCELG-ZEQRLZLVSA-N 1 1 396.575 4.836 40 10 GJCBMO CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)C1=O ZINC000409086862 528291758 /nfs/dbraw/zinc/29/17/58/528291758.db2.gz HNZYRSSJDZULGU-XSFVSMFZSA-N 1 1 397.544 4.997 40 10 GJCBMO CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(CN2CC[NH+](C)CC2)c1 ZINC000019366909 570980157 /nfs/dbraw/zinc/98/01/57/570980157.db2.gz ORAVMMPYPPCELG-BJKOFHAPSA-N 1 1 396.575 4.836 40 10 GJCBMO CC[NH+](CC)c1ccc(NC=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1 ZINC000006350100 570477906 /nfs/dbraw/zinc/47/79/06/570477906.db2.gz FASUBKCZHOMUOR-ZHZULCJRSA-N 1 1 382.895 4.905 40 10 GJCBMO Cc1ccc(C[N@@H+](Cc2cc(C)n(-c3ncccc3C)c2C)C[C@H](C)O)s1 ZINC000019237890 207111703 /nfs/dbraw/zinc/11/17/03/207111703.db2.gz PTZBZVXIHZIJIS-KRWDZBQOSA-N 1 1 383.561 4.550 40 10 GJCBMO CC[NH+](CC)c1ccc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc1 ZINC000100929763 570279475 /nfs/dbraw/zinc/27/94/75/570279475.db2.gz ZHKFRTOVBRYUET-JCMHNJIXSA-N 1 1 376.504 4.868 40 10 GJCBMO O=C1/C(=C\c2ccc(Cl)cc2Cl)SC(=S)N1C[NH+]1CCCCC1 ZINC000034848107 570544743 /nfs/dbraw/zinc/54/47/43/570544743.db2.gz FOFAWUMWSPMXIU-RIYZIHGNSA-N 1 1 387.357 4.638 40 10 GJCBMO Cc1cccc(N[C@@H](c2cccnc2)c2cc(Cl)c3cccnc3c2O)[nH+]1 ZINC000045944561 206263295 /nfs/dbraw/zinc/26/32/95/206263295.db2.gz ZJJIHNSLPQUSGC-IBGZPJMESA-N 1 1 376.847 4.894 40 10 GJCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(C)C3=O)c2C)cc1 ZINC000408814481 528291830 /nfs/dbraw/zinc/29/18/30/528291830.db2.gz HCDPDRMJJFOBNA-UYRXBGFRSA-N 1 1 383.517 4.606 40 10 GJCBMO Cc1ccc(C[N@@H+](Cc2cc(C)n(-c3ncccc3C)c2C)C[C@@H](C)O)s1 ZINC000019237889 570967430 /nfs/dbraw/zinc/96/74/30/570967430.db2.gz PTZBZVXIHZIJIS-QGZVFWFLSA-N 1 1 383.561 4.550 40 10 GJCBMO CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+]2CCOCC2)c1 ZINC000031923575 207389345 /nfs/dbraw/zinc/38/93/45/207389345.db2.gz CJCLOJYYXSFFKS-XZOQPEGZSA-N 1 1 383.532 4.920 40 10 GJCBMO CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+]2CCOCC2)c1 ZINC000031923572 570507641 /nfs/dbraw/zinc/50/76/41/570507641.db2.gz CJCLOJYYXSFFKS-DHIUTWEWSA-N 1 1 383.532 4.920 40 10 GJCBMO CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(CN2CC[NH+](C)CC2)c1 ZINC000019366910 570980209 /nfs/dbraw/zinc/98/02/09/570980209.db2.gz ORAVMMPYPPCELG-DNQXCXABSA-N 1 1 396.575 4.836 40 10 GJCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000006869801 570497577 /nfs/dbraw/zinc/49/75/77/570497577.db2.gz JWNHTFKORKCHQM-AQTBWJFISA-N 1 1 396.472 4.523 40 10 GJCBMO CCN(CC)c1ccc(CNC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000260760848 570703343 /nfs/dbraw/zinc/70/33/43/570703343.db2.gz BJMYJKCDXOYAEC-FQEVSTJZSA-N 1 1 393.575 4.695 40 10 GJCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1 ZINC000049169088 560085097 /nfs/dbraw/zinc/08/50/97/560085097.db2.gz LOYKNCYHCFTYHJ-HNNXBMFYSA-N 1 1 388.437 4.637 40 10 biogenic,in-vitro GJCBMO CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 ZINC000049169088 560085099 /nfs/dbraw/zinc/08/50/99/560085099.db2.gz LOYKNCYHCFTYHJ-HNNXBMFYSA-N 1 1 388.437 4.637 40 10 biogenic,in-vitro GJCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 ZINC000049169088 560085100 /nfs/dbraw/zinc/08/51/00/560085100.db2.gz LOYKNCYHCFTYHJ-HNNXBMFYSA-N 1 1 388.437 4.637 40 10 biogenic,in-vitro GJCBMO CCN(CC)c1ccc(CNC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000225571335 570589483 /nfs/dbraw/zinc/58/94/83/570589483.db2.gz BJMYJKCDXOYAEC-HXUWFJFHSA-N 1 1 393.575 4.695 40 10 GJCBMO