smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1OC(=O)CCC ZINC000004257714 560197896 /nfs/dbraw/zinc/19/78/96/560197896.db2.gz CJGYSWNGNKCJSB-QMJNRFBBSA-N -1 0 469.391 1.690 3 0 in-vitro JDAFRM O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)[O-])N2C1=O ZINC000003821449 562929285 /nfs/dbraw/zinc/92/92/85/562929285.db2.gz BMRLLUBOZMRUIK-PNJWGLBASA-N -1 0 479.533 1.941 1 0 JDAFRM O=C([O-])C[C@H](NC(=O)CNC(=O)c1cnc(NC(=O)NCc2ccccc2)o1)c1cccnc1 ZINC000003985521 562931512 /nfs/dbraw/zinc/93/15/12/562931512.db2.gz KAUTWCRUPICGMP-INIZCTEOSA-N -1 0 466.454 1.453 1 0 JDAFRM Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@@H]2[C@H]1O ZINC000004475108 562933442 /nfs/dbraw/zinc/93/34/42/562933442.db2.gz AAZMHPMNAVEBRE-NYMYIZQJSA-N -1 0 471.819 1.987 1 0 JDAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(C)(=O)=O)C(=O)[O-])cc1 ZINC000013436434 562962431 /nfs/dbraw/zinc/96/24/31/562962431.db2.gz LBTMUQGNXSWGSG-ROUUACIJSA-N -1 0 464.565 1.809 1 0 JDAFRM O=C([O-])C[C@@H](NC(=O)CNC(=O)c1coc(NC(=O)NCc2ccccc2)n1)c1cccnc1 ZINC000013441546 562963352 /nfs/dbraw/zinc/96/33/52/562963352.db2.gz XEVNETHTGZYGEY-MRXNPFEDSA-N -1 0 466.454 1.453 1 0 JDAFRM Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])c(=O)nc1NCCC(=O)Nc1ncc[nH]1 ZINC000013486986 562967554 /nfs/dbraw/zinc/96/75/54/562967554.db2.gz GEDRCZWJECGUOX-INIZCTEOSA-N -1 0 483.485 1.095 1 0 JDAFRM O=C([O-])C[C@H](NC(=O)Cn1cccc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1 ZINC000013489938 562969054 /nfs/dbraw/zinc/96/90/54/562969054.db2.gz CDIQJJMJTFHODD-FQEVSTJZSA-N -1 0 462.510 1.941 1 0 JDAFRM Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O ZINC000013518483 562970654 /nfs/dbraw/zinc/97/06/54/562970654.db2.gz AAZMHPMNAVEBRE-BTABJRDXSA-N -1 0 471.819 1.987 1 0 JDAFRM COc1cc(OC)nc(O[C@H](C(=O)[O-])[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1 ZINC000013561024 562975500 /nfs/dbraw/zinc/97/55/00/562975500.db2.gz IGKCOJUPPUGBIE-QPPBQGQZSA-N -1 0 464.478 1.836 1 0 JDAFRM CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)[O-])Oc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819293 562997141 /nfs/dbraw/zinc/99/71/41/562997141.db2.gz CLKQXEGDLZQTME-FTWJINIUSA-N -1 0 486.521 1.733 1 0 JDAFRM NC(=[NH2+])c1cccc(CCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000013828174 562999015 /nfs/dbraw/zinc/99/90/15/562999015.db2.gz VELHMHQKAAJWPH-SFTDATJTSA-N -1 0 496.564 1.845 1 0 JDAFRM NC(=[NH2+])c1ccc(CCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000013828154 562999044 /nfs/dbraw/zinc/99/90/44/562999044.db2.gz OVSOJXZNRUQFGQ-SFTDATJTSA-N -1 0 496.564 1.845 1 0 JDAFRM Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(=O)[O-])c1 ZINC000013862591 563002950 /nfs/dbraw/zinc/00/29/50/563002950.db2.gz YKQSHERKIWLBCJ-SFHVURJKSA-N -1 0 484.459 1.817 1 0 JDAFRM C[C@@H](C(=O)N1CCOCC1)N1CC[C@H]([N-]S(=O)(=O)c2nc3cc(Cl)ccc3s2)C1=O ZINC000014950097 563007112 /nfs/dbraw/zinc/00/71/12/563007112.db2.gz SRLCBDHMFDIPRY-AAEUAGOBSA-N -1 0 472.976 1.076 1 0 JDAFRM CS(=O)(=O)c1ccc(CN2C(=O)C[C@@]3(c4cc(Cl)ccc4N(CC(=O)[O-])C3=O)C2=O)cc1 ZINC000014976662 563010328 /nfs/dbraw/zinc/01/03/28/563010328.db2.gz ZBGGRYYJOCXSEE-NRFANRHFSA-N -1 0 476.894 1.372 1 0 JDAFRM Cn1nnc2cc(CN3C(=O)C[C@]4(c5cc(Cl)ccc5N(CC(=O)[O-])C4=O)C3=O)ccc21 ZINC000014976721 563010435 /nfs/dbraw/zinc/01/04/35/563010435.db2.gz HUADETLFVZSYQX-OAQYLSRUSA-N -1 0 453.842 1.250 1 0 JDAFRM Cn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2)nc1[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000014979338 563010975 /nfs/dbraw/zinc/01/09/75/563010975.db2.gz ZUUXMVZRRTYKLW-HNNXBMFYSA-N -1 0 462.478 1.863 1 0 JDAFRM CC(=O)Nc1ccc(S(=O)(=O)N(C)[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000026260557 563024668 /nfs/dbraw/zinc/02/46/68/563024668.db2.gz SSBIPQKTBHEGEE-UHFFFAOYSA-N -1 0 462.347 1.922 1 0 JDAFRM CC(C)C[C@@H](NC(=O)[C@H](CCC(=O)[O-])Oc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026747633 563035033 /nfs/dbraw/zinc/03/50/33/563035033.db2.gz CLKQXEGDLZQTME-WVSSGHNYSA-N -1 0 486.521 1.733 1 0 JDAFRM CC(C)C[C@@H](NC(=O)[C@H](CCC(=O)[O-])Oc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000026747638 563035043 /nfs/dbraw/zinc/03/50/43/563035043.db2.gz CLKQXEGDLZQTME-UNMPFANTSA-N -1 0 486.521 1.733 1 0 JDAFRM C[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000026750860 563035231 /nfs/dbraw/zinc/03/52/31/563035231.db2.gz JUKHDGIMURKPAP-UXPWSPDFSA-N -1 0 453.495 1.968 1 0 JDAFRM COc1cc(/C=C/NC(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)[O-])cc(OC)c1OC ZINC000028254539 563059135 /nfs/dbraw/zinc/05/91/35/563059135.db2.gz DBFXJSJIDNLITG-UAWPIKNUSA-N -1 0 451.501 1.498 1 0 JDAFRM CCO[P@](=O)([O-])CCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 ZINC000028764031 563078454 /nfs/dbraw/zinc/07/84/54/563078454.db2.gz BDXXPVVJVVLLLJ-UHFFFAOYSA-N -1 0 474.462 1.562 1 0 JDAFRM CN(C)C(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1[O-] ZINC000028895756 563085691 /nfs/dbraw/zinc/08/56/91/563085691.db2.gz MMHODSINCYCTKD-UHFFFAOYSA-N -1 0 497.577 1.826 1 0 JDAFRM COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)NCC(=O)[O-])OC3=O ZINC000028966711 563089384 /nfs/dbraw/zinc/08/93/84/563089384.db2.gz MIAQFLTZGKDJEU-VJAXSBKKSA-N -1 0 489.521 1.987 1 0 JDAFRM CN1CCN(C(=O)c2cc(F)ccc2CNC(=O)c2nc(C(C)(C)C)n(C)c(=O)c2[O-])CC1 ZINC000029046991 563092494 /nfs/dbraw/zinc/09/24/94/563092494.db2.gz CTRQACJVRNOHLW-UHFFFAOYSA-N -1 0 459.522 1.240 1 0 JDAFRM CC(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(Nc3nc(O)c[nH]3)c2)cc1)C(=O)[O-] ZINC000029311787 563099862 /nfs/dbraw/zinc/09/98/62/563099862.db2.gz HAVKADYFCFXNIM-SFHVURJKSA-N -1 0 467.482 1.967 1 0 JDAFRM Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])c(=O)nc1N1CCN(c2ccccn2)CC1 ZINC000029402643 563102586 /nfs/dbraw/zinc/10/25/86/563102586.db2.gz UUVNZZLFXSXOAH-FQEVSTJZSA-N -1 0 492.536 1.653 1 0 JDAFRM CCCC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029484803 563105490 /nfs/dbraw/zinc/10/54/90/563105490.db2.gz PYGURUCNDCCFGM-IZIWBXRVSA-N -1 0 486.543 1.058 1 0 JDAFRM Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)[O-])cc2)c(=O)n(C)c(=O)n1C ZINC000034356451 563113275 /nfs/dbraw/zinc/11/32/75/563113275.db2.gz LYHCGYLAKNFJSM-KRWDZBQOSA-N -1 0 457.433 1.763 1 0 JDAFRM O=S(=O)([N-]CCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1c(F)cccc1F ZINC000036380436 563127627 /nfs/dbraw/zinc/12/76/27/563127627.db2.gz VKISUPQZQYQECK-UHFFFAOYSA-N -1 0 462.496 1.773 3 0 JDAFRM CC(C)(C)OC(=O)CNC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1[O-] ZINC000038335842 563133896 /nfs/dbraw/zinc/13/38/96/563133896.db2.gz NDEBWUYMILKASF-UHFFFAOYSA-N -1 0 464.338 1.551 1 0 JDAFRM NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)(=O)c1ccccc1 ZINC000039346347 563136687 /nfs/dbraw/zinc/13/66/87/563136687.db2.gz QBUIKUPGVPQFPI-UHFFFAOYSA-N -1 0 472.522 1.619 1 0 JDAFRM C[C@@H](NC(=O)OCc1ccccc1)[P@@](=O)([O-])O[C@H]1C[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO ZINC000040395465 563139197 /nfs/dbraw/zinc/13/91/97/563139197.db2.gz QULXISINZGYNPG-ARLBYUKCSA-N -1 0 492.429 1.531 1 0 JDAFRM CC[C@H](C)S(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O ZINC000040505458 563144916 /nfs/dbraw/zinc/14/49/16/563144916.db2.gz XISSWVIQBURLPU-JTQLQIEISA-N -1 0 452.532 1.358 1 0 JDAFRM CCOC(=O)c1ccc(Cn2c3nc4c(c(=O)n(C)c(=O)n4C)n3c(=O)c(CC=C(C)C)c2[O-])cc1 ZINC000040632038 563147095 /nfs/dbraw/zinc/14/70/95/563147095.db2.gz NXNWTPKGPWMOIS-UHFFFAOYSA-N -1 0 493.520 1.486 1 0 JDAFRM NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1[S@@](=O)c1ccccc1 ZINC000040632445 563147108 /nfs/dbraw/zinc/14/71/08/563147108.db2.gz JFZMTBHWTJPQBZ-HHHXNRCGSA-N -1 0 456.523 1.953 1 0 JDAFRM COc1ccc(Cn2c3nc4c(c(=O)n(C)c(=O)n4C)n3c(=O)c(CC=C(C)C)c2[O-])cc1 ZINC000040631876 563147140 /nfs/dbraw/zinc/14/71/40/563147140.db2.gz QWSQVXWRUHTTCI-UHFFFAOYSA-N -1 0 451.483 1.318 1 0 JDAFRM NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1[S@](=O)c1ccccc1 ZINC000040632442 563147145 /nfs/dbraw/zinc/14/71/45/563147145.db2.gz JFZMTBHWTJPQBZ-MHZLTWQESA-N -1 0 456.523 1.953 1 0 JDAFRM COC(=O)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)/C=C/c1ccc(OC)c(OC)c1)C(C)C ZINC000040951187 563159589 /nfs/dbraw/zinc/15/95/89/563159589.db2.gz OYGDFGMYQAEBEV-NWZDLWMRSA-N -1 0 450.488 1.380 1 0 JDAFRM COC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)/C=C/c1ccc(OC)c(OC)c1)C(C)C ZINC000040951184 563159598 /nfs/dbraw/zinc/15/95/98/563159598.db2.gz OYGDFGMYQAEBEV-RJPQJGKWSA-N -1 0 450.488 1.380 1 0 JDAFRM Nc1nc2c(cnn2CCCc2ccc3c(c2S(=O)(=O)[O-])OCO3)c2nc(-c3ccco3)nn21 ZINC000045299836 563185347 /nfs/dbraw/zinc/18/53/47/563185347.db2.gz VVUWVVNIYXRXJX-UHFFFAOYSA-N -1 0 483.466 1.924 1 0 JDAFRM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(=O)OC)CC3)nc21 ZINC000045317500 563187648 /nfs/dbraw/zinc/18/76/48/563187648.db2.gz NSSPPUCTCZLLOY-UHFFFAOYSA-N -1 0 496.549 1.815 1 0 JDAFRM COC(=O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)nn1 ZINC000049049594 563199778 /nfs/dbraw/zinc/19/97/78/563199778.db2.gz IPCGBJAZJCVRAN-UHFFFAOYSA-N -1 0 456.434 1.788 1 0 JDAFRM COC(=O)C[C@H]1CCC[C@H]2CC(=O)N(OCC(=O)[C@H](CC(=O)[O-])NC(=O)OCc3ccccc3)[C@H]21 ZINC000058581820 563207738 /nfs/dbraw/zinc/20/77/38/563207738.db2.gz ZSYCMOKJFLTTCF-DDOIHHOZSA-N -1 0 490.509 1.837 1 0 JDAFRM O=C([O-])C1=C(/C=C/CNC(=O)c2cccnc2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12 ZINC000058602899 563208381 /nfs/dbraw/zinc/20/83/81/563208381.db2.gz GWNAPBYUWMZUHG-OUKBJYGTSA-N -1 0 478.530 1.349 1 0 JDAFRM C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000118915340 571844233 /nfs/dbraw/zinc/84/42/33/571844233.db2.gz QTXWOOLAHRQMGZ-YCKUYXEMSA-N -1 0 480.554 1.055 1 0 endogenous,world JDAFRM C[C@]12CC[C@@H]3[C@@H](CCC4=C(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000031415830 574414023 /nfs/dbraw/zinc/41/40/23/574414023.db2.gz JIKFCHILHFFTSH-NSSHRRGUSA-N -1 0 478.538 1.324 1 0 endogenous,world JDAFRM C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000040165231 574414596 /nfs/dbraw/zinc/41/45/96/574414596.db2.gz GYNWSIBKBBWJJW-IJHMSMKGSA-N -1 0 468.587 1.667 1 0 endogenous,world JDAFRM COc1cc2c(cc1OS(=O)(=O)[O-])C[C@H]1[NH2+]CCc3cc(OC)c(OS(=O)(=O)[O-])c-2c31 ZINC000095099670 560062255 /nfs/dbraw/zinc/06/22/55/560062255.db2.gz JVABMQGVEGZDAO-GFCCVEGCSA-N -1 0 473.481 1.477 1 0 biogenic,in-vitro JDAFRM O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1 ZINC000013436048 562962304 /nfs/dbraw/zinc/96/23/04/562962304.db2.gz VJTDBRLHPYYFBZ-PXNSSMCTSA-N -1 0 451.527 1.948 1 0 JDAFRM CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000013439181 562962724 /nfs/dbraw/zinc/96/27/24/562962724.db2.gz QSHRUPUGFAKTBV-HPZZRFSDSA-N -1 0 485.484 1.626 1 0 JDAFRM 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