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)=CC(=O)O[C@@H]1/C=C/[C@@](C)(CC[C@@H](O)C(C)(C)O)C/C=C(/CO)C(=O)/C=C\[C@@]1(C)O ZINC000095919361 560054488 /nfs/dbraw/zinc/05/44/88/560054488.db2.gz GFAQUYIQNBAVAL-AVKDQZJJSA-N 0 0 450.572 2.538 1 30 biogenic,in-vitro JFEFRN CC1(C)CC[C@H](O)[C@]2(CO)[C@]3(CCC4=CC(=O)OC4)OC=C[C@]12[C@H]1C[C@]3(C)C#CCCC(=O)O1 ZINC000085542153 560071367 /nfs/dbraw/zinc/07/13/67/560071367.db2.gz JNVSFOMZCKLWNW-UBMZVWCKSA-N 0 0 470.562 2.798 1 30 biogenic,in-vitro JFEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)Cc1ccccc1 ZINC000003812212 562928710 /nfs/dbraw/zinc/92/87/10/562928710.db2.gz JXGACOLDOLFHQF-FDFHNCONSA-N 0 0 455.624 2.532 1 30 JFEFRN CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000003915698 562929812 /nfs/dbraw/zinc/92/98/12/562929812.db2.gz IXTCZMJQGGONPY-XJAYAHQCSA-N 0 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/nfs/dbraw/zinc/20/88/68/563208868.db2.gz BSGREXYSTRLYNX-SZXQPVLSSA-N 0 0 496.589 2.698 1 30 JFEFRN CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937449 571849746 /nfs/dbraw/zinc/84/97/46/571849746.db2.gz IBJZGHYOMSKIJB-NSJPBIFGSA-N 0 0 486.605 2.514 1 30 endogenous,in-man JFEFRN C=C[C@@](C)(O)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCO ZINC000036410709 291479494 /nfs/dbraw/zinc/47/94/94/291479494.db2.gz WWPCIPLSEBENOX-CDMNDOQLSA-N 0 0 450.572 2.863 1 30 biogenic,in-vitro JFEFRN CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000033903539 519755261 /nfs/dbraw/zinc/75/52/61/519755261.db2.gz WJOHZNCJWYWUJD-TWVWATQVSA-N 0 0 494.531 2.938 1 30 JFEFRN C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(COC3=O)[C@H](C=O)C(C)(C)CC[C@@H]1OC(C)=O ZINC000095918635 560055062 /nfs/dbraw/zinc/05/50/62/560055062.db2.gz 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CS(=O)(=O)c1ccc(OC2CCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1 ZINC000053312517 563205759 /nfs/dbraw/zinc/20/57/59/563205759.db2.gz FAANYHOWOLYOBE-UHFFFAOYSA-N 0 0 457.527 2.995 1 30 JFEFRN CNC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1 ZINC000058502011 563206691 /nfs/dbraw/zinc/20/66/91/563206691.db2.gz BJIXEVSFOCSLNZ-ZVBGSRNCSA-N 0 0 481.294 2.557 1 30 JFEFRN CCOC(=O)N1C[C@]2(C)O[C@](C)(C1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000058506371 563206721 /nfs/dbraw/zinc/20/67/21/563206721.db2.gz AKDBCKQNGDIJOS-LOHFZDIYSA-N 0 0 451.401 2.702 1 30 JFEFRN C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@@]1(C)[C@H](C[C@H]3O)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O ZINC000095918634 291478471 /nfs/dbraw/zinc/47/84/71/291478471.db2.gz STGHKRVRVKZACG-PIYVKWPESA-N 0 0 476.566 2.750 1 30 biogenic,in-vitro JFEFRN C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000044359793 291478482 /nfs/dbraw/zinc/47/84/82/291478482.db2.gz 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/nfs/dbraw/zinc/42/24/42/574422442.db2.gz KQBCIGPPRFLKLS-IQAPPTCVSA-N 0 0 478.670 2.985 1 30 endogenous,in-man JFEFRN CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000008214903 560206972 /nfs/dbraw/zinc/20/69/72/560206972.db2.gz MGQUMSFBIYXTTE-PSPXRXLKSA-N 0 0 460.567 2.977 1 30 in-vitro JFEFRN N#Cc1ccc(-c2ccc(OC[C@H](CCn3nnc4ccccc4c3=O)C(=O)NO)cc2)cc1 ZINC000000602957 562918558 /nfs/dbraw/zinc/91/85/58/562918558.db2.gz ITDDXQSXMTUIFM-FQEVSTJZSA-N 0 0 455.474 2.921 1 30 JFEFRN N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 ZINC000003250522 562926816 /nfs/dbraw/zinc/92/68/16/562926816.db2.gz XQMKDKPJBHSDKB-UHFFFAOYSA-N 0 0 461.565 2.639 3 30 JFEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CN(C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000003818003 562929032 /nfs/dbraw/zinc/92/90/32/562929032.db2.gz ZLXSMXRIMOZSHG-CVDCTZTESA-N 0 0 483.590 2.969 1 30 JFEFRN CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO ZINC000003821311 562929331 /nfs/dbraw/zinc/92/93/31/562929331.db2.gz BIDYRGOZWOVNRZ-BCQCSXDESA-N 0 0 484.593 2.951 1 30 JFEFRN CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C ZINC000004216210 562932837 /nfs/dbraw/zinc/93/28/37/562932837.db2.gz WEGNFRKBIKYVLC-QVJFAUEHSA-N 0 0 476.541 2.846 1 30 in-man JFEFRN CN(C)/C=N/S(=O)(=O)c1nn2c(C=O)c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)nc2s1 ZINC000005544039 562934159 /nfs/dbraw/zinc/93/41/59/562934159.db2.gz ULLRDSBDZSEJER-VXLYETTFSA-N 0 0 474.480 2.717 1 30 JFEFRN C=CCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C(/C#N)c1nc2ccccc2n1C ZINC000012470330 562960103 /nfs/dbraw/zinc/96/01/03/562960103.db2.gz PZIGOHUQRSCTDW-BHOLTDOJSA-N 0 0 488.569 2.560 3 30 JFEFRN O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4cccnc4)CC3)cc2)cc1)NO ZINC000013531626 562972285 /nfs/dbraw/zinc/97/22/85/562972285.db2.gz UDUAOYPQRSHOQL-KPKJPENVSA-N 0 0 471.561 2.852 1 30 JFEFRN CS(=O)(=O)c1ccc(-c2cc(C(=O)CCCO[N+](=O)[O-])nn2-c2ccc(C#N)cc2)cc1 ZINC000013560541 562975397 /nfs/dbraw/zinc/97/53/97/562975397.db2.gz SHRSXGCHDJGAGS-UHFFFAOYSA-N 0 0 454.464 2.986 1 30 JFEFRN CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4ccccc43)cc2)[C@@H](C(=O)NO)C1 ZINC000013587715 562977235 /nfs/dbraw/zinc/97/72/35/562977235.db2.gz DTKRCIBCJDXQMT-FPOVZHCZSA-N 0 0 462.506 2.742 1 30 JFEFRN CN(C)S(=O)(=O)N=C(Nc1cccnc1)N[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)(C)C ZINC000013588826 562977771 /nfs/dbraw/zinc/97/77/71/562977771.db2.gz YWEVIYPMZGZZOP-GOSISDBHSA-N 0 0 466.995 2.701 1 30 JFEFRN C#CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1 ZINC000013746445 562988043 /nfs/dbraw/zinc/98/80/43/562988043.db2.gz CRNDRGOFRZSZHP-UHFFFAOYSA-N 0 0 497.511 2.893 1 30 JFEFRN CC(C)(C)OC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000013808277 562995493 /nfs/dbraw/zinc/99/54/93/562995493.db2.gz RSMQCSLXBNSQJJ-UHFFFAOYSA-N 0 0 480.499 2.638 1 30 JFEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2ncccc2O)c2ccccc2)CC1 ZINC000013833293 563000350 /nfs/dbraw/zinc/00/03/50/563000350.db2.gz GRVWQHQUUBLDEM-DHIUTWEWSA-N 0 0 484.560 2.761 1 30 JFEFRN COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2cccnc2)C(=O)NO)cc1 ZINC000013863996 563003708 /nfs/dbraw/zinc/00/37/08/563003708.db2.gz SSFOEYVZLXDDTG-FQEVSTJZSA-N 0 0 467.613 2.934 1 30 JFEFRN COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1 ZINC000014950497 563007167 /nfs/dbraw/zinc/00/71/67/563007167.db2.gz PZLTVVGYKMLOSY-UHFFFAOYSA-N 0 0 498.524 2.766 1 30 JFEFRN COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(C(=O)NO)c1OC ZINC000026497747 563028822 /nfs/dbraw/zinc/02/88/22/563028822.db2.gz QTBRRNPXGRIPDP-UHFFFAOYSA-N 0 0 470.931 2.708 1 30 JFEFRN CC[C@H](C)[C@@H](NC(=O)NCCc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO ZINC000026500068 563029091 /nfs/dbraw/zinc/02/90/91/563029091.db2.gz NGYOTYKXPJVPRK-JJEOQYAHSA-N 0 0 479.581 2.657 1 30 JFEFRN CSCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C ZINC000027085113 563039189 /nfs/dbraw/zinc/03/91/89/563039189.db2.gz MYYKGGHSHAEJSU-UZLBHIALSA-N 0 0 462.616 2.622 1 30 JFEFRN [NH3+]C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C/C1=N\OCc1ccccc1 ZINC000027107541 563040462 /nfs/dbraw/zinc/04/04/62/563040462.db2.gz LRNNKSYRIPNAHL-WVZIWNLSSA-N 0 0 465.485 2.536 1 30 JFEFRN Clc1cccc2c1[C@@H](CN=NC1=NCCN1)c1cccc(Cl)c1[C@H]2CN=NC1=NCCN1 ZINC000027560576 563046822 /nfs/dbraw/zinc/04/68/22/563046822.db2.gz IQMPJXZVNRRXRS-LVRQPIMZSA-N 0 0 469.380 2.640 1 30 JFEFRN C[C@@H](S)C(=O)NCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027990109 563053906 /nfs/dbraw/zinc/05/39/06/563053906.db2.gz JMSJKAZJFPCPAD-IVZQSRNASA-N 0 0 459.015 2.502 1 30 JFEFRN Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)COC3)cc2)c2ccccc2n1 ZINC000028351242 563061037 /nfs/dbraw/zinc/06/10/37/563061037.db2.gz JTEXDSSTTHRJGK-UHFFFAOYSA-N 0 0 456.520 2.808 1 30 JFEFRN C=CCNC(=O)[C@]1(N(CCCN2CCOCC2)C(=O)c2cccnc2)CCCc2cc(OC)ccc21 ZINC000028953471 563087951 /nfs/dbraw/zinc/08/79/51/563087951.db2.gz IZJWVGLPJXUCQE-NDEPHWFRSA-N 0 0 492.620 2.789 1 30 JFEFRN CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)c1 ZINC000028953697 563087997 /nfs/dbraw/zinc/08/79/97/563087997.db2.gz ROQPXSVJMSAZEW-HSZRJFAPSA-N 0 0 474.604 2.971 1 30 JFEFRN CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)cc1 ZINC000028953701 563088017 /nfs/dbraw/zinc/08/80/17/563088017.db2.gz MFACBWNERQHKIK-HSZRJFAPSA-N 0 0 474.604 2.971 1 30 JFEFRN Cc1cc(COc2cccc([C@@]3(C(=O)N4CCN(C)CC4)C[C@H]3C(=O)NO)c2)c2ccccc2n1 ZINC000029135379 563098134 /nfs/dbraw/zinc/09/81/34/563098134.db2.gz XACGDVHRXILWLO-HOFKKMOUSA-N 0 0 474.561 2.659 1 30 JFEFRN COc1ccc(S(=O)(=O)[C@H](CCCCc2ccc3c(c2)OCO3)CC(=O)NO)cc1OC ZINC000029396045 563102200 /nfs/dbraw/zinc/10/22/00/563102200.db2.gz QXMYNGZVAQOGPB-MRXNPFEDSA-N 0 0 465.524 2.883 1 30 JFEFRN CSc1nc2ccccc2c(=O)n1/N=C1/c2cc(Cl)ccc2N(CN2CCOCC2)C1=O ZINC000031905229 563109081 /nfs/dbraw/zinc/10/90/81/563109081.db2.gz PGASGTXWCBXNQD-PLRJNAJWSA-N 0 0 469.954 2.661 1 30 JFEFRN NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000034718124 563114892 /nfs/dbraw/zinc/11/48/92/563114892.db2.gz IYIHPLFHEGXHSX-UHFFFAOYSA-N 0 0 469.303 2.606 1 30 JFEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000034801899 563115865 /nfs/dbraw/zinc/11/58/65/563115865.db2.gz KRGBAILWDVNOCW-UHFFFAOYSA-N 0 0 484.574 2.599 1 30 JFEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1 ZINC000034801891 563115885 /nfs/dbraw/zinc/11/58/85/563115885.db2.gz LWFCUEQJXZSHMP-UHFFFAOYSA-N 0 0 484.574 2.599 1 30 JFEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(C)c3ccccc3)CC2)cc1 ZINC000034802400 563115970 /nfs/dbraw/zinc/11/59/70/563115970.db2.gz WXIYDIUGDDBCAM-UHFFFAOYSA-N 0 0 499.589 2.706 1 30 JFEFRN COc1ccc(Oc2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc(N)c2C#N)cc1 ZINC000038151266 563132374 /nfs/dbraw/zinc/13/23/74/563132374.db2.gz KSOFLDHKAGJBFC-UHFFFAOYSA-N 0 0 452.492 2.670 1 30 JFEFRN CC(C)(O)c1ccc(C#Cc2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-] ZINC000038382489 563134109 /nfs/dbraw/zinc/13/41/09/563134109.db2.gz NADJKCIOGSRVDA-UHFFFAOYSA-N 0 0 480.524 2.539 1 30 JFEFRN CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)([C@@H]1C[C@H]3C[C@H](O)O[C@H]3O1)[C@H](C)C[C@@H]2OC(C)=O ZINC000040392548 563138032 /nfs/dbraw/zinc/13/80/32/563138032.db2.gz UXXDLTAQAXEQEL-MZVKURBCSA-N 0 0 452.544 2.553 1 30 JFEFRN Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO ZINC000040979946 563162470 /nfs/dbraw/zinc/16/24/70/563162470.db2.gz HGHDKUIVPHCCKQ-UHFFFAOYSA-N 0 0 452.417 2.969 1 30 JFEFRN CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1 ZINC000043207877 563168909 /nfs/dbraw/zinc/16/89/09/563168909.db2.gz SSEDQERECATUBR-UHFFFAOYSA-N 0 0 485.595 2.895 1 30 in-vitro JFEFRN CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@]1(C)[NH3+] ZINC000045291834 563185031 /nfs/dbraw/zinc/18/50/31/563185031.db2.gz NYGPQPZZWVEYAD-FVEJEDPZSA-N 0 0 489.454 2.821 1 30 JFEFRN NC(=S)N/N=C1\c2ccccc2N(CN2CCN(c3ccnc4cc(Cl)ccc43)CC2)C1=O ZINC000045358972 563192811 /nfs/dbraw/zinc/19/28/11/563192811.db2.gz LNGFBUOCOSYLFV-SZXQPVLSSA-N 0 0 479.997 2.552 1 30 JFEFRN CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(C(=O)N3CCOCC3)ccc2[nH]1)C(C)C ZINC000045497174 563196013 /nfs/dbraw/zinc/19/60/13/563196013.db2.gz XVHKWSXBSGNELH-IERDGZPVSA-N 0 0 473.574 2.551 1 30 JFEFRN C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(OCCNc3ccccn3)cc(O)c2C(=O)O[C@H]1C ZINC000049071588 563201375 /nfs/dbraw/zinc/20/13/75/563201375.db2.gz OUTAOFSQGMSHNJ-SEJQHQNESA-N 0 0 482.533 2.724 1 30 JFEFRN COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1 ZINC000013681393 581100197 /nfs/dbraw/zinc/10/01/97/581100197.db2.gz DEICWEOUUHPMHI-MIZPHKNDSA-N 0 0 467.547 2.627 1 30 JFEFRN 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COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC#N)n4)c3n2)cc(OC)c1OC ZINC000036348722 563126529 /nfs/dbraw/zinc/12/65/29/563126529.db2.gz QZFWIGVKYRKNAV-UHFFFAOYSA-N 0 0 459.466 2.838 1 30 JFEFRN N#Cc1c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cccs2)c2c1-c1ccccc1CC2 ZINC000039109581 563136172 /nfs/dbraw/zinc/13/61/72/563136172.db2.gz SIMXXVPFGGJRMS-HWLDZIHSSA-N 0 0 482.583 2.556 1 30 JFEFRN CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000039286576 563136546 /nfs/dbraw/zinc/13/65/46/563136546.db2.gz RWKMFNKALGKSFN-CYBFZDFUSA-N 0 0 480.504 2.739 1 30 JFEFRN O=C1c2ccccc2C(=O)N1C/C=C\Cn1cc(C#Cc2ccc(Br)cc2)c(=O)[nH]c1=O ZINC000040430521 563143652 /nfs/dbraw/zinc/14/36/52/563143652.db2.gz PQSYKAJEWQRKDN-ARJAWSKDSA-N 0 0 490.313 2.551 1 30 JFEFRN COc1ccc(NC(=N[C@@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(C)(C)C)NC#N)c(OC)n1 ZINC000040952312 563159927 /nfs/dbraw/zinc/15/99/27/563159927.db2.gz BRQNQXWNCOAPRB-JOCHJYFZSA-N 0 0 484.557 2.686 1 30 JFEFRN CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1 ZINC000045245568 563181713 /nfs/dbraw/zinc/18/17/13/563181713.db2.gz OYNXBIHVQMLXIA-UHFFFAOYSA-N 0 0 452.916 2.793 1 30 JFEFRN CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)NCCc1ccccc1 ZINC000045348201 563191415 /nfs/dbraw/zinc/19/14/15/563191415.db2.gz XMLZTNZIEIZZJM-NRFANRHFSA-N 0 0 469.538 2.592 1 30 JFEFRN COc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c(C#N)c1 ZINC000049109693 563202137 /nfs/dbraw/zinc/20/21/37/563202137.db2.gz BEESLPAFNGNTIJ-UHFFFAOYSA-N 0 0 455.425 2.847 1 30 JFEFRN C=C1CO[C@@]2(O)[C@H]3O[C@]34[C@H](OC(=O)[C@](O)(CO)C[C@@H](C)C[C@H](C)CC)CC[C@H](C)[C@@]4(C)C[C@@H]12 ZINC000049784332 563203681 /nfs/dbraw/zinc/20/36/81/563203681.db2.gz MMGJJGNQFININV-AXEREUPESA-N 0 0 466.615 2.953 1 30 JFEFRN CS(=O)(=O)c1ccc(OC2CCOCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1 ZINC000053296801 563205708 /nfs/dbraw/zinc/20/57/08/563205708.db2.gz QETFEWXEKGEZHJ-UHFFFAOYSA-N 0 0 487.553 2.621 1 30 JFEFRN CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(C)=O)C[C@@]1(C)C[NH3+] ZINC000058582204 563207794 /nfs/dbraw/zinc/20/77/94/563207794.db2.gz MKFCVNAUYVOCCB-RNHXXFPGSA-N 0 0 472.517 2.944 1 30 JFEFRN C[C@H]1C(=O)O[C@@H]([C@@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C[C@@H]1C ZINC000118937055 571846651 /nfs/dbraw/zinc/84/66/51/571846651.db2.gz SPZVPSAUINZULS-CDNRGRKLSA-N 0 0 488.621 2.546 1 30 endogenous,in-man JFEFRN C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O ZINC000095912802 291478485 /nfs/dbraw/zinc/47/84/85/291478485.db2.gz UUUYXKIXDUNIEG-JZIBYMBPSA-N 0 0 476.566 2.750 1 30 biogenic,in-vitro JFEFRN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102526803 130179063 /nfs/dbraw/zinc/17/90/63/130179063.db2.gz AVLILEZRXWCJFP-LIZUAHCZSA-N 0 0 478.545 2.773 3 30 JFEFRN COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@@H](OC(C)=O)[C@]13C ZINC000003978915 560192909 /nfs/dbraw/zinc/19/29/09/560192909.db2.gz CDTMPWYDQKWYFT-FNDAPTHCSA-N 0 0 476.566 2.992 1 30 in-vitro JFEFRN CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000008214905 560206980 /nfs/dbraw/zinc/20/69/80/560206980.db2.gz MGQUMSFBIYXTTE-MLYNESDLSA-N 0 0 460.567 2.977 1 30 in-vitro JFEFRN COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@]23[C@@]1(C)CC[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]13C ZINC000003978396 562931440 /nfs/dbraw/zinc/93/14/40/562931440.db2.gz CDTMPWYDQKWYFT-QANZSIJBSA-N 0 0 476.566 2.992 3 30 in-vitro JFEFRN CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000005202146 562933827 /nfs/dbraw/zinc/93/38/27/562933827.db2.gz RUVPNJSJTWTANE-LFCBYZEKSA-N 0 0 486.605 2.754 1 30 JFEFRN CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12 ZINC000008214902 562938973 /nfs/dbraw/zinc/93/89/73/562938973.db2.gz MGQUMSFBIYXTTE-IVSJWCEBSA-N 0 0 460.567 2.977 1 30 in-vitro JFEFRN CS(=O)(=O)c1ccccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000013444529 562963953 /nfs/dbraw/zinc/96/39/53/562963953.db2.gz PMCYJSRQOFQRLF-UHFFFAOYSA-N 0 0 493.589 2.661 1 30 JFEFRN COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC ZINC000013475645 562967067 /nfs/dbraw/zinc/96/70/67/562967067.db2.gz AJYMYKJMGGNMHX-UHFFFAOYSA-N 0 0 462.510 2.889 1 30 JFEFRN COc1cc(CNc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1 ZINC000013518174 562970650 /nfs/dbraw/zinc/97/06/50/562970650.db2.gz MAPLEBZZVBOXKC-OAQYLSRUSA-N 0 0 492.598 2.652 1 30 JFEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO ZINC000013741989 562987169 /nfs/dbraw/zinc/98/71/69/562987169.db2.gz RRLGEVWMENCJGJ-IRLDBZIGSA-N 0 0 455.555 2.611 1 30 JFEFRN N/C(=N\O)c1cccc(CN2C(=O)N3[C@H](Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000013782675 562992613 /nfs/dbraw/zinc/99/26/13/562992613.db2.gz HWJHKDYAWSNYKY-DNWFFMNZSA-N 0 0 456.546 2.984 1 30 JFEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2cccnc21)C(=O)NO)C(C)(C)C ZINC000013802397 562994398 /nfs/dbraw/zinc/99/43/98/562994398.db2.gz BRZXSVRUJXSSFG-HLAWJBBLSA-N 0 0 472.586 2.565 1 30 JFEFRN CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013808275 562995441 /nfs/dbraw/zinc/99/54/41/562995441.db2.gz BEKYMPWGANBKBK-UHFFFAOYSA-N 0 0 480.499 2.638 1 30 JFEFRN CN(C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 ZINC000013813417 562995989 /nfs/dbraw/zinc/99/59/89/562995989.db2.gz HMTOSAULPVTKEX-XMMPIXPASA-N 0 0 478.622 2.606 1 30 JFEFRN COc1ccc(Cc2nc(NC3=NC(=O)N(C)C3=O)n(C)c2Cc2ccc(OC)c(OC)c2O)cc1 ZINC000014684298 563006166 /nfs/dbraw/zinc/00/61/66/563006166.db2.gz WVQSYFNWLYCGGT-UHFFFAOYSA-N 0 0 493.520 2.545 1 30 JFEFRN O=C1[C@@H]2[C@@H](C(=O)N1OS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1 ZINC000018153913 563014548 /nfs/dbraw/zinc/01/45/48/563014548.db2.gz ZNQXPIBRCRGKBW-VXKWHMMOSA-N 0 0 491.525 2.551 1 30 JFEFRN C(C#Cc1ncnc2c1ncn2[C@H]1CCCCO1)#Cc1ncnc2c1ncn2[C@H]1CCCCO1 ZINC000026001430 563021330 /nfs/dbraw/zinc/02/13/30/563021330.db2.gz XQOQAHXLPIPOFP-WOJBJXKFSA-N 0 0 454.494 2.767 1 30 JFEFRN CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2)CN1C/C=C/[C@@H]([NH3+])CS)C(=O)[O-] ZINC000026255057 563024571 /nfs/dbraw/zinc/02/45/71/563024571.db2.gz FOUVKRMFAWLSGW-QJUPYIRNSA-N 0 0 495.711 2.768 1 30 JFEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cc(OC)nc2OC)cc1 ZINC000026475953 563028114 /nfs/dbraw/zinc/02/81/14/563028114.db2.gz XFKRGURHEZYQDK-UHFFFAOYSA-N 0 0 473.507 2.622 1 30 JFEFRN COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)cc1 ZINC000026731365 563034221 /nfs/dbraw/zinc/03/42/21/563034221.db2.gz IRBWGGQXMBAYQL-YADHBBJMSA-N 0 0 495.642 2.646 1 30 JFEFRN O=C(CCCSC[C@H](NC(=O)CCCc1ccccc1)C(=O)NCc1ccccc1)NO ZINC000026815684 563035448 /nfs/dbraw/zinc/03/54/48/563035448.db2.gz NIEAXVTXUCNMCO-NRFANRHFSA-N 0 0 457.596 2.829 1 30 JFEFRN O=C(CCCSC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NO ZINC000026821302 563035650 /nfs/dbraw/zinc/03/56/50/563035650.db2.gz ZOJDPNBRNJRXAJ-SFHVURJKSA-N 0 0 494.411 2.883 1 30 JFEFRN C/C(=C\c1ncc([S@](=O)c2ccccc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000027521754 563045037 /nfs/dbraw/zinc/04/50/37/563045037.db2.gz MJXZFFIJRTXRRQ-OXENZTEESA-N 0 0 491.606 2.546 1 30 JFEFRN CN1CCN(c2nnnc3c4cc(C#N)c(N5CCN(Cc6ccccc6)CC5)nc4sc32)CC1 ZINC000027524499 563045392 /nfs/dbraw/zinc/04/53/92/563045392.db2.gz LEQKEVKQDWXTAW-UHFFFAOYSA-N 0 0 485.621 2.580 1 30 JFEFRN Clc1cccc2c1[C@H](CN=NC1=NCCN1)c1cccc(Cl)c1[C@H]2CN=NC1=NCCN1 ZINC000027560573 563046797 /nfs/dbraw/zinc/04/67/97/563046797.db2.gz IQMPJXZVNRRXRS-CDHHSYJFSA-N 0 0 469.380 2.640 1 30 JFEFRN Cc1ccc(S(=O)(=O)[N-]C(=O)OCCC[C@@H](C)[NH2+]C[C@H](O)c2ccc(O)c(O)c2)cc1 ZINC000027711821 563049860 /nfs/dbraw/zinc/04/98/60/563049860.db2.gz VDIFKRZJVCTOQV-QRWLVFNGSA-N 0 0 452.529 2.517 1 30 JFEFRN CC(C)(C)C(=O)[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1C=O ZINC000028713322 563077316 /nfs/dbraw/zinc/07/73/16/563077316.db2.gz RZTNSTUPWUPLQQ-YUMYIRISSA-N 0 0 492.528 2.685 1 30 JFEFRN Cn1cncc1CN1C[C@@H](N(Cc2cccnc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815051 563079242 /nfs/dbraw/zinc/07/92/42/563079242.db2.gz LZTNOABSCLWKFL-QHCPKHFHSA-N 0 0 499.600 2.904 1 30 JFEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(O)c(/C=N/OC(C)(C)C)c2cc1C3 ZINC000029048172 563092578 /nfs/dbraw/zinc/09/25/78/563092578.db2.gz WOPSJUWZORPHGO-NNGVJWLTSA-N 0 0 463.490 2.934 1 30 JFEFRN CN(C)c1ccc(S(=O)(=O)C[C@@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1 ZINC000035259861 563119623 /nfs/dbraw/zinc/11/96/23/563119623.db2.gz GGDBEAWECIWXTD-LJQANCHMSA-N 0 0 455.458 2.806 1 30 JFEFRN C=CCN1c2ccccc2[C@]23CCC(=O)N(Cc4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000036381568 563127787 /nfs/dbraw/zinc/12/77/87/563127787.db2.gz DCWGENWGZORXDM-NVQXNPDNSA-N 0 0 475.501 2.727 1 30 JFEFRN CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#Cc1ccsc1 ZINC000038151286 563132355 /nfs/dbraw/zinc/13/23/55/563132355.db2.gz WKBOMZWJDGUHFH-UHFFFAOYSA-N 0 0 455.561 2.857 1 30 JFEFRN COc1ccc(CC(=O)N[C@@H](N=C(NC#N)Nc2cccnc2OC)C(C)(Cl)Cl)cc1OC ZINC000040950042 563159317 /nfs/dbraw/zinc/15/93/17/563159317.db2.gz ORBQRCOUYGUISE-IBGZPJMESA-N 0 0 495.367 2.825 1 30 JFEFRN C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)/C(C)=C\C ZINC000040975418 563162011 /nfs/dbraw/zinc/16/20/11/563162011.db2.gz PCVNWLLLIYHKJV-QUVZSFPHSA-N 0 0 464.555 2.567 1 30 JFEFRN C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](OC(C)=O)[C@@]1(C)CC[C@H](O1)[C@](C)(O)CC[C@H]2OC(C)=O ZINC000042887682 563163274 /nfs/dbraw/zinc/16/32/74/563163274.db2.gz XEMHTBDOSSDMLI-UEMXEBGWSA-N 0 0 452.544 2.991 1 30 JFEFRN CCCCCCCc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 ZINC000049745825 563203309 /nfs/dbraw/zinc/20/33/09/563203309.db2.gz WRCPYNKCFOFQCH-OSKXVONFSA-N 0 0 471.019 2.810 1 30 JFEFRN C=C1C[C@@H](O)[C@@H](O)C(=C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 ZINC000049780444 563203576 /nfs/dbraw/zinc/20/35/76/563203576.db2.gz KBKLBYIJUCULTB-UMPBZRBBSA-N 0 0 492.565 2.870 1 30 JFEFRN CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O ZINC000049802786 563204090 /nfs/dbraw/zinc/20/40/90/563204090.db2.gz MFPJMEIBOYFMKC-GQYGZUCJSA-N 0 0 484.589 2.832 1 30 JFEFRN COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1 ZINC000058554823 563207279 /nfs/dbraw/zinc/20/72/79/563207279.db2.gz DEICWEOUUHPMHI-QTEQDKRBSA-N 0 0 467.547 2.627 1 30 JFEFRN CO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H](C(C)C=C(C)C(=O)C=CCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O ZINC000058583236 563207918 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