smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c([O-])c(C(=O)C(c2ccccc2)(c2ccccc2)c2c([O-])n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000001277666 551636023 /nfs/dbraw/zinc/63/60/23/551636023.db2.gz AOOJDMAGYVPLMX-UHFFFAOYSA-N -2 0 504.499 0.625 50 0 KCAARL CC(C)C[C@H](N[P@@](=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000004475339 552461571 /nfs/dbraw/zinc/46/15/71/552461571.db2.gz ZPHBZEQOLSRPAK-XLCYBJAPSA-N -2 0 543.510 0.229 50 0 biogenic,in-vivo KCAARL CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000005273629 552496019 /nfs/dbraw/zinc/49/60/19/552496019.db2.gz JNBCIUTTWUUDDX-DFWAIWNTSA-N -2 0 649.742 0.402 50 0 KCAARL CC(C)C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000005273630 552496299 /nfs/dbraw/zinc/49/62/99/552496299.db2.gz JNBCIUTTWUUDDX-BAHGYDIPSA-N -2 0 649.742 0.402 50 0 KCAARL O=C([O-])c1ccc2c(c1)C(=O)N(NC(=O)c1cccc(C(=O)NN3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c1)C2=O ZINC000008397931 552997997 /nfs/dbraw/zinc/99/79/97/552997997.db2.gz FHLXPVVHUWSZNL-UHFFFAOYSA-N -2 0 542.416 0.965 50 0 KCAARL CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000008551760 553077725 /nfs/dbraw/zinc/07/77/25/553077725.db2.gz OEXFMSFODMQEPE-HDRQGHTBSA-N -4 0 865.686 0.245 50 0 endogenous,in-man KCAARL O=P([O-])([O-])c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)([O-])[O-] ZINC000012375665 553361203 /nfs/dbraw/zinc/36/12/03/553361203.db2.gz ZZINNIZBKBQXQM-UHFFFAOYSA-N -4 0 506.381 0.800 50 0 KCAARL CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000012863809 553423116 /nfs/dbraw/zinc/42/31/16/553423116.db2.gz LZBHIOXIMJAJHS-BPAFIMBUSA-N -2 0 511.597 0.971 50 0 biogenic KCAARL CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000012863817 553423263 /nfs/dbraw/zinc/42/32/63/553423263.db2.gz LZBHIOXIMJAJHS-QSFXBCCZSA-N -2 0 511.597 0.971 50 0 biogenic KCAARL Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC2)C(C)C)cc1 ZINC000012866590 553423610 /nfs/dbraw/zinc/42/36/10/553423610.db2.gz QNHHXNMNLXJQOK-ICSRJNTNSA-N -2 0 511.597 0.971 50 0 biogenic KCAARL CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@@H](CC(N)=O)C(=O)[O-])CC1 ZINC000012866975 553423631 /nfs/dbraw/zinc/42/36/31/553423631.db2.gz IVAXVIUIJDSBRM-IRWJRLHMSA-N -2 0 514.576 0.310 50 0 biogenic KCAARL CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@@H](CC(N)=O)C(=O)[O-])CC1 ZINC000012866981 553423612 /nfs/dbraw/zinc/42/36/12/553423612.db2.gz IVAXVIUIJDSBRM-YVVXQTMVSA-N -2 0 514.576 0.310 50 0 biogenic KCAARL CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@H](CC(N)=O)C(=O)[O-])CC1 ZINC000012866989 553423628 /nfs/dbraw/zinc/42/36/28/553423628.db2.gz IVAXVIUIJDSBRM-QCPWZWHMSA-N -2 0 514.576 0.310 50 0 biogenic KCAARL CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@H](CC(N)=O)C(=O)[O-])CC1 ZINC000012866994 553423641 /nfs/dbraw/zinc/42/36/41/553423641.db2.gz IVAXVIUIJDSBRM-CSFVBSKPSA-N -2 0 514.576 0.310 50 0 biogenic KCAARL COc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4no[n+]([O-])c4c3)cc2)nc(OC)n1 ZINC000013689417 553485692 /nfs/dbraw/zinc/48/56/92/553485692.db2.gz XVHWZWCHQCLNBG-UHFFFAOYSA-N -2 0 508.494 0.870 50 0 KCAARL COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C ZINC000015721247 553534745 /nfs/dbraw/zinc/53/47/45/553534745.db2.gz QJKPYQOKXLMHNY-KKUMJFAQSA-N -2 0 503.549 0.798 50 0 KCAARL O=C([O-])c1ccc(N2C(=O)C[C@H](N3CCN([C@H]4CC(=O)N(c5ccc(C(=O)[O-])cc5)C4=O)CC3)C2=O)cc1 ZINC000022930890 553767733 /nfs/dbraw/zinc/76/77/33/553767733.db2.gz FZZPTKKDZKZOPY-PMACEKPBSA-N -2 0 520.498 0.665 50 0 KCAARL CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000028010814 553837415 /nfs/dbraw/zinc/83/74/15/553837415.db2.gz JNBCIUTTWUUDDX-LSBAASHUSA-N -2 0 649.742 0.402 50 0 KCAARL CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000028236835 553841476 /nfs/dbraw/zinc/84/14/76/553841476.db2.gz QIFCKXCILLESCU-XHVFSLISSA-N -2 0 635.715 0.012 50 0 KCAARL Cc1nc(C)c(C(=O)NN2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1C(=O)NN1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000033353800 553927165 /nfs/dbraw/zinc/92/71/65/553927165.db2.gz QNZHJGCVIXYEOX-UHFFFAOYSA-N -2 0 571.458 0.977 50 0 KCAARL C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000038144941 554266426 /nfs/dbraw/zinc/26/64/26/554266426.db2.gz NGSCTGPAVYAVKO-HDBQEPRLSA-N -2 0 575.611 0.933 50 0 biogenic KCAARL O=C([O-])CCOCC(COCCC(=O)[O-])(COCCC(=O)[O-])NC(=O)CNC(=O)OCc1ccccc1 ZINC000039146943 554278661 /nfs/dbraw/zinc/27/86/61/554278661.db2.gz XMIQEIHGYZQFEO-UHFFFAOYSA-N -3 0 528.511 0.242 50 0 KCAARL O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-] ZINC000096300336 553748750 /nfs/dbraw/zinc/74/87/50/553748750.db2.gz MZPXCHJGEDEJHQ-UHFFFAOYSA-N -2 0 514.565 0.085 50 0 KCAARL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@@H](C)O ZINC000097972717 553967115 /nfs/dbraw/zinc/96/71/15/553967115.db2.gz CGUOWXRXLQXOKO-FCQBACSVSA-N -2 0 729.662 0.476 50 0 in-vitro KCAARL O=C([O-])c1cc(C(=O)[O-])cc(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c4=O)c1 ZINC000098043312 554126486 /nfs/dbraw/zinc/12/64/86/554126486.db2.gz VNXPQNLCRTWKSB-UHFFFAOYSA-N -4 0 544.384 0.684 50 0 KCAARL CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CF)[C@@H](C)O ZINC000100544224 554413643 /nfs/dbraw/zinc/41/36/43/554413643.db2.gz CTXDBLYOEUERAT-VUVYEONESA-N -2 0 626.635 0.041 50 0 KCAARL O=C([O-])c1ccc(N2C(=O)C[C@@H](N3CCN([C@H]4CC(=O)N(c5ccc(C(=O)[O-])cc5)C4=O)CC3)C2=O)cc1 ZINC000100820300 554479403 /nfs/dbraw/zinc/47/94/03/554479403.db2.gz FZZPTKKDZKZOPY-BGYRXZFFSA-N -2 0 520.498 0.665 50 0 KCAARL O=C([O-])c1ccc(N2C(=O)C[C@@H](N3CCN([C@@H]4CC(=O)N(c5ccc(C(=O)[O-])cc5)C4=O)CC3)C2=O)cc1 ZINC000100820304 554479266 /nfs/dbraw/zinc/47/92/66/554479266.db2.gz FZZPTKKDZKZOPY-WOJBJXKFSA-N -2 0 520.498 0.665 50 0 KCAARL O=C([O-])c1cccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)c1 ZINC000101290693 554707996 /nfs/dbraw/zinc/70/79/96/554707996.db2.gz REBVPQQONDEBJE-YOEHRIQHSA-N -2 0 525.499 0.878 50 0 KCAARL O=C([O-])c1cccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)c1 ZINC000101290704 554708053 /nfs/dbraw/zinc/70/80/53/554708053.db2.gz REBVPQQONDEBJE-WMLDXEAASA-N -2 0 525.499 0.878 50 0 KCAARL COc1cc([C@H](Nc2nc(O)c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000101291108 554708333 /nfs/dbraw/zinc/70/83/33/554708333.db2.gz CWAHMAWZJYIHRF-YJBOKZPZSA-N -2 0 555.525 0.887 50 0 KCAARL COc1cc([C@H](Nc2nc(O)c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)ccc1O ZINC000101291116 554708277 /nfs/dbraw/zinc/70/82/77/554708277.db2.gz CWAHMAWZJYIHRF-QAPCUYQASA-N -2 0 555.525 0.887 50 0 KCAARL O=C([O-])c1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000101291121 554708218 /nfs/dbraw/zinc/70/82/18/554708218.db2.gz HLUVQZATEXYURN-YOEHRIQHSA-N -2 0 525.499 0.878 50 0 KCAARL O=C([O-])c1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(O)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000101291123 554708212 /nfs/dbraw/zinc/70/82/12/554708212.db2.gz HLUVQZATEXYURN-WMLDXEAASA-N -2 0 525.499 0.878 50 0 KCAARL CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C ZINC000150340557 571457876 /nfs/dbraw/zinc/45/78/76/571457876.db2.gz GZDRODOYEFEHGG-NUDCOPPTSA-N -3 0 729.618 0.180 50 0 in-vitro KCAARL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000150340626 571457877 /nfs/dbraw/zinc/45/78/77/571457877.db2.gz XDMHHBKPMUGLEA-MNTOYCOOSA-N -2 0 671.704 0.891 50 0 KCAARL CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@@H](C)O ZINC000150340638 571457949 /nfs/dbraw/zinc/45/79/49/571457949.db2.gz KTZOWCXXAYFIFT-WSQGYFMSSA-N -2 0 729.662 0.476 50 0 in-vitro KCAARL CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000150344350 571459322 /nfs/dbraw/zinc/45/93/22/571459322.db2.gz ZPNCQMJLTSFJQH-CMOCDZPBSA-N -3 0 757.672 0.960 50 0 KCAARL CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C)C(C)C ZINC000150344666 571459348 /nfs/dbraw/zinc/45/93/48/571459348.db2.gz BKQMJQIAIFEZJR-OIOUIRQFSA-N -2 0 770.715 0.476 50 0 in-vitro KCAARL O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-] ZINC000150353082 571462608 /nfs/dbraw/zinc/46/26/08/571462608.db2.gz KOVYBDAGTRVAAO-UHFFFAOYSA-N -2 0 690.777 0.152 50 0 KCAARL O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-] ZINC000150695983 571529019 /nfs/dbraw/zinc/52/90/19/571529019.db2.gz MSJLLMHXLPFKRM-UHFFFAOYSA-N -2 0 734.830 0.168 50 0 KCAARL O=C([O-])CCOCC(COCCC(=O)[O-])(COCCC(=O)[O-])NC(=O)CCNC(=O)OCc1ccccc1 ZINC000167343234 571552769 /nfs/dbraw/zinc/55/27/69/571552769.db2.gz FGRAOMDSMMMTCG-UHFFFAOYSA-N -3 0 542.538 0.632 50 0 KCAARL 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@]34C)[C@H]1CC[C@@]2(O)C(=O)[O-] ZINC000253614802 572301340 /nfs/dbraw/zinc/30/13/40/572301340.db2.gz DUGCRLFACJHMID-BRJJDKLYSA-N -2 0 526.579 0.301 50 0 KCAARL 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@@]34C)[C@H]1CC[C@@]2(O)C(=O)[O-] ZINC000253614803 572301324 /nfs/dbraw/zinc/30/13/24/572301324.db2.gz DUGCRLFACJHMID-MNGCFDPYSA-N -2 0 526.579 0.301 50 0 KCAARL 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@]34C)[C@H]1CC[C@@]2(O)C(=O)[O-] ZINC000253614804 572301337 /nfs/dbraw/zinc/30/13/37/572301337.db2.gz DUGCRLFACJHMID-SRUDCEMDSA-N -2 0 526.579 0.301 50 0 KCAARL 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@@]34C)[C@H]1CC[C@@]2(O)C(=O)[O-] ZINC000253614805 572301354 /nfs/dbraw/zinc/30/13/54/572301354.db2.gz DUGCRLFACJHMID-ZDFNRFHCSA-N -2 0 526.579 0.301 50 0 KCAARL CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000255981320 572304537 /nfs/dbraw/zinc/30/45/37/572304537.db2.gz JNBCIUTTWUUDDX-NLPWIYRPSA-N -2 0 649.742 0.402 50 0 KCAARL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@@H](C)O ZINC000299817099 572138485 /nfs/dbraw/zinc/13/84/85/572138485.db2.gz CGUOWXRXLQXOKO-OBYCMQLASA-N -2 0 729.662 0.476 50 0 in-vitro KCAARL CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@@H](C)O ZINC000299817189 572138819 /nfs/dbraw/zinc/13/88/19/572138819.db2.gz KTZOWCXXAYFIFT-RBVULZSKSA-N -2 0 729.662 0.476 50 0 in-vitro KCAARL CNc1ccccc1C(=O)O[C@@H]1C[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-] ZINC000328579011 572146241 /nfs/dbraw/zinc/14/62/41/572146241.db2.gz HQAOQPLNLXQGMF-JHJVBQTASA-N -4 0 640.332 1.012 50 0 KCAARL CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC ZINC001501016304 1066286469 /nfs/dbraw/zinc/28/64/69/1066286469.db2.gz ODSYJUYFRJNUGK-GWSLLXFZSA-N -5 0 690.462 0.156 50 0 KCAARL CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCC ZINC001501016305 1066286615 /nfs/dbraw/zinc/28/66/15/1066286615.db2.gz ODSYJUYFRJNUGK-QILLPVKHSA-N -5 0 690.462 0.156 50 0 KCAARL CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC ZINC001501016308 1066286644 /nfs/dbraw/zinc/28/66/44/1066286644.db2.gz OTVQICSZDVCXQJ-GDOJDBDTSA-N -7 0 770.441 0.273 50 0 KCAARL 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