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](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCCCCCCCCNC1=O)[P@@](=O)([O-])O ZINC000003785378 562937925 /nfs/dbraw/zinc/93/79/25/562937925.db2.gz JANOCMLVAXHACE-CEXWTWQISA-N -1 1 447.557 3.030 1 0 IGAFMM CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCCCCCCCCNC1=O)[P@](=O)([O-])O ZINC000003785378 562937926 /nfs/dbraw/zinc/93/79/26/562937926.db2.gz JANOCMLVAXHACE-CEXWTWQISA-N -1 1 447.557 3.030 1 0 IGAFMM [O-]c1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc32)cc1Br ZINC000014974443 563016809 /nfs/dbraw/zinc/01/68/09/563016809.db2.gz ZYDLLQQSZLGFKF-UHFFFAOYSA-N -1 1 434.290 3.413 1 0 IGAFMM COC(=O)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc([N-]S(C)(=O)=O)c(OC)c1 ZINC000026485050 563032353 /nfs/dbraw/zinc/03/23/53/563032353.db2.gz USGOCRZUDREISO-HXUWFJFHSA-N -1 1 429.498 3.262 1 0 IGAFMM O=C([O-])C[C@H](NC(=O)Cc1cccc(CCc2ccc3c(n2)NCCC3)c1)c1cccnc1 ZINC000013489936 562990113 /nfs/dbraw/zinc/99/01/13/562990113.db2.gz ZFAFRTHFBFICQH-QHCPKHFHSA-N -1 1 444.535 3.495 1 0 IGAFMM COc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[n-]c1=O ZINC000096273776 563196952 /nfs/dbraw/zinc/19/69/52/563196952.db2.gz RJQDHSHCSRWNGF-UHFFFAOYSA-N -1 1 430.482 3.429 1 0 IGAFMM COc1cc2c(c(OC)c1[O-])-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CC(C)=O)CC2 ZINC000029466719 563080415 /nfs/dbraw/zinc/08/04/15/563080415.db2.gz WHCRDQXQNLIIDN-INIZCTEOSA-N -1 1 443.521 3.241 1 0 IGAFMM CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)cc1)[P@](=O)([O-])O ZINC000028643124 563060605 /nfs/dbraw/zinc/06/06/05/563060605.db2.gz HTKNWYDCBWYORK-HXUWFJFHSA-N -1 1 438.486 3.392 1 0 IGAFMM O=C1OCC2=Nc3n[nH]cc3[C@H](c3cc(Br)cc(Br)c3[O-])C12 ZINC000071280634 563161458 /nfs/dbraw/zinc/16/14/58/563161458.db2.gz HEWOOYRHTDFCIG-JTQLQIEISA-N -1 1 427.052 3.009 1 0 IGAFMM CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCCCCCCCCNC1=O)[P@@](=O)([O-])O ZINC000013890300 563013875 /nfs/dbraw/zinc/01/38/75/563013875.db2.gz JANOCMLVAXHACE-GBESFXJTSA-N -1 1 447.557 3.030 1 0 IGAFMM CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCCCCCCCCNC1=O)[P@](=O)([O-])O ZINC000013890300 563013877 /nfs/dbraw/zinc/01/38/77/563013877.db2.gz JANOCMLVAXHACE-GBESFXJTSA-N -1 1 447.557 3.030 1 0 IGAFMM C[N@@H+](C/C=C/c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2)CCO ZINC000036178080 563091607 /nfs/dbraw/zinc/09/16/07/563091607.db2.gz JCYHJGUWBFKOMS-RMKNXTFCSA-N -1 1 444.553 3.002 1 0 IGAFMM C[N@H+](C/C=C/c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2)CCO ZINC000036178080 563091609 /nfs/dbraw/zinc/09/16/09/563091609.db2.gz JCYHJGUWBFKOMS-RMKNXTFCSA-N -1 1 444.553 3.002 1 0 IGAFMM CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1[O-])C(=O)O[C@@H](C)C2 ZINC000014616104 571715769 /nfs/dbraw/zinc/71/57/69/571715769.db2.gz BPZZWRPHVVDAPT-YVEFUNNKSA-N -1 1 431.872 3.051 2 0 endogenous,in-man IGAFMM COc1ccc([C@H]2CC(=O)C[C@@H](c3ccc(OC)cc3)C23C(=O)[N-]C(=S)NC3=O)cc1 ZINC000001860533 562925020 /nfs/dbraw/zinc/92/50/20/562925020.db2.gz OANOGOKZZAEWTE-KDURUIRLSA-N -1 1 438.505 3.292 1 0 IGAFMM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3ccccc3N2)c1=O ZINC000029128630 563075232 /nfs/dbraw/zinc/07/52/32/563075232.db2.gz SVLHDHVYVKADRI-UHFFFAOYSA-N -1 1 444.538 3.285 1 0 IGAFMM Cc1onc(NC(=O)NCC(=O)[O-])c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569449 563058886 /nfs/dbraw/zinc/05/88/86/563058886.db2.gz WXXIVTGJALXTJV-UHFFFAOYSA-N -1 1 441.284 3.168 1 0 IGAFMM O=C(NCc1ccc(F)cc1)c1c([O-])c(=O)n(-c2ccc(F)cc2)nc1C(F)(F)F ZINC000084710082 563177215 /nfs/dbraw/zinc/17/72/15/563177215.db2.gz WMQNWHSKKFLXLP-UHFFFAOYSA-N -1 1 425.313 3.165 1 0 IGAFMM CC(C)=CCc1ccc([O-])c(C=O)c1C(=O)c1cc(C)cc(OC[C@H](O)C(C)(C)O)c1O ZINC000014721443 563014952 /nfs/dbraw/zinc/01/49/52/563014952.db2.gz AXMCRMUBMNEKLN-NRFANRHFSA-N -1 1 442.508 3.469 1 0 in-vivo IGAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NC[C@@H]2CC[NH2+]C2)ccc2c1CCCC2 ZINC000014964516 563016310 /nfs/dbraw/zinc/01/63/10/563016310.db2.gz PIJOZYSVYHUJFP-OAHLLOKOSA-N -1 1 429.542 3.086 1 0 IGAFMM O=C(NCc1ccc(F)cc1)c1c([O-])c(=O)n(Cc2cccs2)nc1C(F)(F)F ZINC000084729495 563178427 /nfs/dbraw/zinc/17/84/27/563178427.db2.gz ANYMRQFPGKPEEC-UHFFFAOYSA-N -1 1 427.379 3.147 1 0 IGAFMM COCCCNC(=O)c1ccc(N2CCCC2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000004001711 562940583 /nfs/dbraw/zinc/94/05/83/562940583.db2.gz AEJWTIXIUWUBKG-UHFFFAOYSA-N -1 1 431.558 3.162 3 0 IGAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NC[C@H]2CCC[NH2+]C2)ccc2c1CCCC2 ZINC000014964512 563016259 /nfs/dbraw/zinc/01/62/59/563016259.db2.gz AFWKDAQYJRMYRM-INIZCTEOSA-N -1 1 443.569 3.476 1 0 IGAFMM O=[P@]([O-])(O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnnn1Cc1ccccc1 ZINC000029318476 563077716 /nfs/dbraw/zinc/07/77/16/563077716.db2.gz TZPVQFHJFOWMMZ-QFIPXVFZSA-N -1 1 449.451 3.397 1 0 IGAFMM COc1cc2oc(C)cc([O-])c-2c(=O)c1Cc1c(O)c(C)c(O)c2c1C[C@@H](C)OC2=O ZINC000013385317 291357737 /nfs/dbraw/zinc/35/77/37/291357737.db2.gz UHMOSKKGJKWQDG-SECBINFHSA-N -1 1 426.421 3.227 1 0 biogenic,in-vitro IGAFMM CN(C[C@@H](C(=O)[O-])c1ccc2c(c1)OCC2)C(=O)CCCCc1ccc2c(n1)NCCC2 ZINC000013860634 563012574 /nfs/dbraw/zinc/01/25/74/563012574.db2.gz CKABJNNBXOFZHJ-OAQYLSRUSA-N -1 1 437.540 3.414 1 0 IGAFMM O=C([O-])c1cn(C2CC2)c2c(F)c(N3CCO[C@@H](CN4CCCCC4)C3)c(F)cc2c1=O ZINC000028767124 563064225 /nfs/dbraw/zinc/06/42/25/563064225.db2.gz KDZTYCCPDHHCCV-HNNXBMFYSA-N -1 1 447.482 3.004 1 0 IGAFMM C=CC(=O)Nc1c(OC)cc([O-])c2c1ccn(-c1cccc(C(=O)N3CCCCC3)c1)c2=O ZINC000096938029 563199713 /nfs/dbraw/zinc/19/97/13/563199713.db2.gz WATSYYTVDIXSBK-UHFFFAOYSA-N -1 1 447.491 3.456 1 0 IGAFMM O=C([O-])C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCO2 ZINC000013817629 563009560 /nfs/dbraw/zinc/00/95/60/563009560.db2.gz FZBGGWKHCWPGOF-SFHVURJKSA-N -1 1 425.485 3.213 1 0 IGAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NC[C@@H]2CCC[NH2+]C2)ccc2c1CCCC2 ZINC000014964508 563016266 /nfs/dbraw/zinc/01/62/66/563016266.db2.gz AFWKDAQYJRMYRM-MRXNPFEDSA-N -1 1 443.569 3.476 1 0 IGAFMM O=C(CCCCO[N+](=O)[O-])OCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049115807 563138755 /nfs/dbraw/zinc/13/87/55/563138755.db2.gz PNBZBNLSOIJVIP-UHFFFAOYSA-N -1 1 429.381 3.424 1 0 IGAFMM O=C(CCCCO[N+](=O)[O-])OCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049115807 563138756 /nfs/dbraw/zinc/13/87/56/563138756.db2.gz PNBZBNLSOIJVIP-UHFFFAOYSA-N -1 1 429.381 3.424 1 0 IGAFMM O=c1cc(OCCCCO[N+](=O)[O-])cc2oc(-c3ccc4c(c3)OCCO4)cc([O-])c1-2 ZINC000096273328 563196859 /nfs/dbraw/zinc/19/68/59/563196859.db2.gz RLWABUVFCFPHBN-UHFFFAOYSA-N -1 1 429.381 3.304 1 0 IGAFMM O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCCCO[N+](=O)[O-])cc([O-])c12 ZINC000096273328 563196861 /nfs/dbraw/zinc/19/68/61/563196861.db2.gz RLWABUVFCFPHBN-UHFFFAOYSA-N -1 1 429.381 3.304 1 0 IGAFMM CCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(C(C)C)C3)nc2c(=O)[n-]1 ZINC000014955567 563015817 /nfs/dbraw/zinc/01/58/17/563015817.db2.gz SUNRSIDIGUGCSU-UHFFFAOYSA-N -1 1 438.532 3.413 1 0 IGAFMM C[NH+](C)CCCNc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964435 563016308 /nfs/dbraw/zinc/01/63/08/563016308.db2.gz VXNZQTZFKFJIJI-UHFFFAOYSA-N -1 1 431.558 3.428 1 0 IGAFMM CCCCS(=O)(=O)N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)[O-] ZINC000028370782 563053783 /nfs/dbraw/zinc/05/37/83/563053783.db2.gz ADPBZOJNGBDSMJ-IBGZPJMESA-N -1 1 425.595 3.496 1 0 IGAFMM Cc1cc(COc2ccc(C(=O)CCC3(C)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892520 563068475 /nfs/dbraw/zinc/06/84/75/563068475.db2.gz ZUXNMEBHGOPNIP-UHFFFAOYSA-N -1 1 445.475 3.457 1 0 IGAFMM CN(C)C(=O)c1ccc(N2C(=O)O/C(=C\c3ccc([O-])c(Br)c3)C2=O)cc1 ZINC000084619540 563174661 /nfs/dbraw/zinc/17/46/61/563174661.db2.gz PSQOZUDHTBPGRC-YBEGLDIGSA-N -1 1 431.242 3.381 1 0 IGAFMM COc1ccccc1[C@@H]1CC(=O)C[C@@H](c2ccccc2OC)C12C(=O)[N-]C(=S)NC2=O ZINC000005924755 562945457 /nfs/dbraw/zinc/94/54/57/562945457.db2.gz POMVPHZAPHHHIS-IRXDYDNUSA-N -1 1 438.505 3.292 1 0 IGAFMM O=C([O-])C1N=C(c2sccc2NC(=O)Cc2csc3ccccc23)NC(=O)C1=O ZINC000003583400 562936626 /nfs/dbraw/zinc/93/66/26/562936626.db2.gz YAVCDOHXIACIMS-UHFFFAOYSA-N -1 1 427.463 3.298 1 0 IGAFMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H]3CCCO3)ccc2N2CCCC2)cc1 ZINC000009662201 562974843 /nfs/dbraw/zinc/97/48/43/562974843.db2.gz CKRUBPIAYOBZIY-HXUWFJFHSA-N -1 1 445.541 3.214 3 0 IGAFMM COc1ccccc1[C@H]1CC(=O)C[C@H](c2ccccc2OC)C12C(=O)[N-]C(=S)NC2=O ZINC000005924753 562945470 /nfs/dbraw/zinc/94/54/70/562945470.db2.gz POMVPHZAPHHHIS-IAGOWNOFSA-N -1 1 438.505 3.292 1 0 IGAFMM COc1ccc([C@@H](CC(=O)[O-])Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)cn1 ZINC000028568683 563058513 /nfs/dbraw/zinc/05/85/13/563058513.db2.gz YEEBBNWKQGDACU-QGZVFWFLSA-N -1 1 437.500 3.203 1 0 IGAFMM O=S1(=O)N=C(Nc2ccccc2Br)Nc2c([O-])cc(Br)cc21 ZINC000028822743 563065743 /nfs/dbraw/zinc/06/57/43/563065743.db2.gz VNDBWCAKDZRRNY-UHFFFAOYSA-N -1 1 447.108 3.500 1 0 IGAFMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@@H]3CCCO3)ccc2N2CCCC2)cc1 ZINC000009662200 562974816 /nfs/dbraw/zinc/97/48/16/562974816.db2.gz CKRUBPIAYOBZIY-FQEVSTJZSA-N -1 1 445.541 3.214 3 0 IGAFMM O=C([O-])[C@@H](CNC(=O)CC[C@@H]1CCc2cc3c(nc2C1)NCCC3)c1ccc2c(c1)OCC2 ZINC000013860640 563012551 /nfs/dbraw/zinc/01/25/51/563012551.db2.gz ZIYZOTDZIZBOGY-KKSFZXQISA-N -1 1 449.551 3.244 1 0 IGAFMM CN1CCC[C@H]2CN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(O)cc3)C[C@@H]21 ZINC000028457712 563054816 /nfs/dbraw/zinc/05/48/16/563054816.db2.gz JBUVEDXBSJTVCV-FPTDNZKUSA-N -1 1 437.471 3.064 1 0 IGAFMM COc1ccc([C@H](CC(=O)[O-])Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)cn1 ZINC000028568684 563058518 /nfs/dbraw/zinc/05/85/18/563058518.db2.gz YEEBBNWKQGDACU-KRWDZBQOSA-N -1 1 437.500 3.203 1 0 IGAFMM O=C([O-])[C@@H](CNC(=O)CC[C@H]1CCc2cc3c(nc2C1)NCCC3)c1ccc2c(c1)OCC2 ZINC000013860642 563012569 /nfs/dbraw/zinc/01/25/69/563012569.db2.gz ZIYZOTDZIZBOGY-IERDGZPVSA-N -1 1 449.551 3.244 1 0 IGAFMM CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(CC)C3)nc2c(=O)[n-]1 ZINC000014955538 563015789 /nfs/dbraw/zinc/01/57/89/563015789.db2.gz INLBUQIADGPECI-UHFFFAOYSA-N -1 1 438.532 3.414 1 0 IGAFMM COC(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccc([N-]S(C)(=O)=O)c(OC)c1 ZINC000026485043 563032302 /nfs/dbraw/zinc/03/23/02/563032302.db2.gz USGOCRZUDREISO-FQEVSTJZSA-N -1 1 429.498 3.262 1 0 IGAFMM NC(=O)c1ccc(Oc2cccc(CC(=O)[O-])c2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000045259768 563127649 /nfs/dbraw/zinc/12/76/49/563127649.db2.gz MYRIXKLAPMTTFW-UHFFFAOYSA-N -1 1 426.450 3.006 1 0 IGAFMM CC[NH2+]CCCNc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964455 563016263 /nfs/dbraw/zinc/01/62/63/563016263.db2.gz FVGLFZIOTFXSLP-UHFFFAOYSA-N -1 1 431.558 3.476 1 0 IGAFMM Cc1ccc2ccc(C(=O)NCCCNC(=O)c3ccc4ccc(C)nc4c3O)c([O-])c2n1 ZINC000040878747 563109672 /nfs/dbraw/zinc/10/96/72/563109672.db2.gz YLORZWZIAPQLEK-UHFFFAOYSA-N -1 1 444.491 3.361 1 0 IGAFMM O=C(NCc1ccc(F)cc1)c1c([O-])c(=O)n(Cc2ccc(F)cc2)nc1C(F)(F)F ZINC000084713085 563177783 /nfs/dbraw/zinc/17/77/83/563177783.db2.gz DMZFXWMIQSEQMA-UHFFFAOYSA-N -1 1 439.340 3.224 1 0 IGAFMM 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