smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(N)nn2)[C@@]2(C)[C@@H]3C(=O)[C@@H](O)C[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000003955188 561690794 /nfs/dbraw/zinc/69/07/94/561690794.db2.gz PERZNADJRXUFKZ-YEAQTOLVSA-N 0 1 500.596 2.259 1 30 KEEFMN CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C2 ZINC000008035754 561704869 /nfs/dbraw/zinc/70/48/69/561704869.db2.gz ARUVJCBJOZWBGJ-OHXCDUNUSA-N 0 1 605.685 2.430 1 30 KEEFMN COc1cc2c(cc1OCCN1CCN(C)CC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000022925880 561759685 /nfs/dbraw/zinc/75/96/85/561759685.db2.gz HYJFRKGSJGMOJJ-UHFFFAOYSA-N 0 1 530.633 2.490 1 30 KEEFMN CCCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)OC)C(=O)[O-] ZINC000026578762 561803821 /nfs/dbraw/zinc/80/38/21/561803821.db2.gz HYOIXDQZRRYZMK-SSUZURRFSA-N 0 1 604.793 2.243 1 30 KEEFMN CCCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)OC)C(=O)[O-] ZINC000026578763 561803833 /nfs/dbraw/zinc/80/38/33/561803833.db2.gz HYOIXDQZRRYZMK-CQJMVLFOSA-N 0 1 604.793 2.243 1 30 KEEFMN CCCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC)C(=O)OC)C(=O)[O-] ZINC000026579551 561804894 /nfs/dbraw/zinc/80/48/94/561804894.db2.gz NFDGDKSWNHBFPY-SSUZURRFSA-N 0 1 604.793 2.387 1 30 KEEFMN CCCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC)C(=O)OC)C(=O)[O-] ZINC000026579552 561805011 /nfs/dbraw/zinc/80/50/11/561805011.db2.gz NFDGDKSWNHBFPY-CQJMVLFOSA-N 0 1 604.793 2.387 1 30 KEEFMN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NCCN1CCCCC1)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000026662712 561810641 /nfs/dbraw/zinc/81/06/41/561810641.db2.gz SKSXASSXTOSPTG-FCTGTBMNSA-N 0 1 522.683 2.169 1 30 KEEFMN COc1ccc(S(=O)(=O)N(CC#CCN2CCN(C)CC2)c2c(C)cc(Br)cc2C(=O)NO)cc1 ZINC000026744110 561818502 /nfs/dbraw/zinc/81/85/02/561818502.db2.gz HEYGZWVOCCBCPY-UHFFFAOYSA-N 0 1 565.490 2.331 1 30 KEEFMN COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(Br)cc2C(=O)NO)cc1 ZINC000026747346 561818983 /nfs/dbraw/zinc/81/89/83/561818983.db2.gz DPCXVXNEMYTZOE-UHFFFAOYSA-N 0 1 527.441 2.149 1 30 KEEFMN O=C(CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1)N1CCNCC1 ZINC000026989852 561832370 /nfs/dbraw/zinc/83/23/70/561832370.db2.gz DQLDJYJWPVFOFC-REUBFRLUSA-N 0 1 704.747 2.376 1 30 KEEFMN O=C(CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)N1)N1CCNCC1 ZINC000026998005 561833681 /nfs/dbraw/zinc/83/36/81/561833681.db2.gz QMTWRDGSYLQRRX-IARZGTGTSA-N 0 1 704.747 2.376 1 30 KEEFMN CO[C@H]1C[C@H](C)CC2=C3N=C(NC(=N)N4CCC4)N=C3C=C(NC(=O)C(C)=CCC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O ZINC000027212474 561847431 /nfs/dbraw/zinc/84/74/31/561847431.db2.gz GWPFYODKIDJHEJ-FOZRHDSQSA-N 0 1 653.781 2.248 1 30 KEEFMN O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CC(F)CN2)c1)c1cc(Cl)cc(Cl)c1O ZINC000028714186 561954805 /nfs/dbraw/zinc/95/48/05/561954805.db2.gz XXOIQPIKLKAJIY-QGZVFWFLSA-N 0 1 526.352 2.279 1 30 KEEFMN O=C([O-])C[C@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CC(F)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000028714221 561954813 /nfs/dbraw/zinc/95/48/13/561954813.db2.gz AFUIMRFSSKKBHP-KRWDZBQOSA-N 0 1 570.803 2.389 1 30 KEEFMN O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CC(F)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000028714228 561954781 /nfs/dbraw/zinc/95/47/81/561954781.db2.gz ILGKSKZHUCGGFE-KRWDZBQOSA-N 0 1 586.802 2.094 1 30 KEEFMN Cn1cnc(S(=O)(=O)N(CCN2CCCCC2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815298 561962361 /nfs/dbraw/zinc/96/23/61/561962361.db2.gz UAEZOGQVHWTHDN-QHCPKHFHSA-N 0 1 522.679 2.133 1 30 KEEFMN Cn1cnc(S(=O)(=O)N(CCN2CCCCC2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815300 561962390 /nfs/dbraw/zinc/96/23/90/561962390.db2.gz UAEZOGQVHWTHDN-HSZRJFAPSA-N 0 1 522.679 2.133 1 30 KEEFMN C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000028816951 561964434 /nfs/dbraw/zinc/96/44/34/561964434.db2.gz CNKQDBMEOMZSGP-ORYMTKCHSA-N 0 1 611.743 2.010 1 30 KEEFMN C[C@]1(CCCO)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000028882737 561977259 /nfs/dbraw/zinc/97/72/59/561977259.db2.gz AZVSYHOGIXLMKS-QFIPXVFZSA-N 0 1 505.574 2.153 1 30 KEEFMN C[C@@]1(CCCO)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000028882743 561977216 /nfs/dbraw/zinc/97/72/16/561977216.db2.gz AZVSYHOGIXLMKS-JOCHJYFZSA-N 0 1 505.574 2.153 1 30 KEEFMN CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(=O)NO)ccc3N2)c1=O ZINC000029128422 562000847 /nfs/dbraw/zinc/00/08/47/562000847.db2.gz QQQNUPKTFJRVEI-UHFFFAOYSA-N 0 1 533.588 2.169 1 30 KEEFMN COC[C@H]1OC(=O)C(C[NH+]2CCC(C(=O)[O-])CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134535 562004206 /nfs/dbraw/zinc/00/42/06/562004206.db2.gz CKMRQMKRECHPQM-GXVQPTNUSA-N 0 1 559.612 2.049 1 30 KEEFMN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C ZINC000029571947 562035817 /nfs/dbraw/zinc/03/58/17/562035817.db2.gz CASDXUDZAJNUIT-FWEHEUNISA-N 0 1 634.819 2.247 1 30 KEEFMN CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(O)C4=O)O[C@H]1CO ZINC000038151894 562066954 /nfs/dbraw/zinc/06/69/54/562066954.db2.gz MPHLAINIAOGXQY-VAZYIUBZSA-N 0 1 517.494 2.041 1 30 KEEFMN Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c1nccc2N1CCC(C(=O)N2CCN(CCO)CC2)CC1 ZINC000049071845 562664221 /nfs/dbraw/zinc/66/42/21/562664221.db2.gz LRWLSMIVBWZTPN-ULJHMMPZSA-N 0 1 531.613 2.248 1 30 KEEFMN CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000049772308 562678537 /nfs/dbraw/zinc/67/85/37/562678537.db2.gz AEEUCDDHSDVQCD-CRGCSIJASA-N 0 1 583.763 2.223 1 30 KEEFMN CN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NO ZINC000049780497 562681838 /nfs/dbraw/zinc/68/18/38/562681838.db2.gz SEPJJYNYJOZSET-ULNSLHSMSA-N 0 1 628.686 2.255 1 30 KEEFMN CN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NO ZINC000049863840 562689318 /nfs/dbraw/zinc/68/93/18/562689318.db2.gz SEPJJYNYJOZSET-AWCRTANDSA-N 0 1 628.686 2.255 1 30 in-vitro KEEFMN CC(C)CC[C@@]1(NS(C)(=O)=O)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000049878749 562690764 /nfs/dbraw/zinc/69/07/64/562690764.db2.gz HAMYOXVAZARZDZ-XMMPIXPASA-N 0 1 596.709 2.304 1 30 KEEFMN CC(C)CC[C@]1(NS(C)(=O)=O)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000049879121 562690761 /nfs/dbraw/zinc/69/07/61/562690761.db2.gz HAMYOXVAZARZDZ-DEOSSOPVSA-N 0 1 596.709 2.304 1 30 KEEFMN N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)[C@H](CN3CCCC3)C2)c1 ZINC000049881897 562691241 /nfs/dbraw/zinc/69/12/41/562691241.db2.gz UEUUMCKDBZXZNF-HXUWFJFHSA-N 0 1 544.033 2.117 1 30 KEEFMN N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)[C@@H](CN3CCCC3)C2)c1 ZINC000049881898 562691243 /nfs/dbraw/zinc/69/12/43/562691243.db2.gz UEUUMCKDBZXZNF-FQEVSTJZSA-N 0 1 544.033 2.117 1 30 KEEFMN C=CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O ZINC000049892861 562692235 /nfs/dbraw/zinc/69/22/35/562692235.db2.gz RQMUXJUBZYVKJT-UJEHQETKSA-N 0 1 613.789 2.279 1 30 KEEFMN COC[C@H]1OC(=O)C(C[N@@H+](C)CCCC(=O)[O-])=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000053059185 562696210 /nfs/dbraw/zinc/69/62/10/562696210.db2.gz BRYZLAMDURDEJP-MNORPUJZSA-N 0 1 547.601 2.049 1 30 KEEFMN CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3F)n2)CC1 ZINC000064550032 562708197 /nfs/dbraw/zinc/70/81/97/562708197.db2.gz NSKDLLYTWJVRPJ-JGCGQSQUSA-N 0 1 598.635 2.330 1 30 KEEFMN CC(C)Oc1c2ccc(C[NH+]3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000071280789 562716627 /nfs/dbraw/zinc/71/66/27/562716627.db2.gz JHZMDVOBBGFLGF-QZDXGZOUSA-N 0 1 591.661 2.267 1 30 KEEFMN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(C[NH+]6CCC6)ccc5c(Cl)c4C[C@H]3C[C@@H]12 ZINC000071296080 562717416 /nfs/dbraw/zinc/71/74/16/562717416.db2.gz YZSYQRJRZOVMOQ-PYDSOPTGSA-N 0 1 568.026 2.133 1 30 KEEFMN COc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC ZINC000072116409 562723128 /nfs/dbraw/zinc/72/31/28/562723128.db2.gz ZWWMKZCRQWIVFE-UHFFFAOYSA-N 0 1 640.763 2.432 1 30 KEEFMN COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@@H](N)Cc2ccccc2)cc1 ZINC000072120585 562724093 /nfs/dbraw/zinc/72/40/93/562724093.db2.gz YSVJXJIRUPBXEP-DQEYMECFSA-N 0 1 518.570 2.041 1 30 KEEFMN C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@]57[C@@H]([C@H]2[C@@H](O)[C@H]1[C@@H](OC(C)=O)[C@H]37)N4[C@H]6O ZINC000084652760 562746647 /nfs/dbraw/zinc/74/66/47/562746647.db2.gz HPZCKTUZVQUMAM-AEVXSNGSSA-N 0 1 549.620 2.060 1 30 KEEFMN C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@]57[C@@H]([C@H]2[C@@H](O)[C@H]1[C@@H](OC(C)=O)[C@H]37)[N@H+]4[C@H]6O ZINC000084652760 562746646 /nfs/dbraw/zinc/74/66/46/562746646.db2.gz HPZCKTUZVQUMAM-AEVXSNGSSA-N 0 1 549.620 2.060 1 30 KEEFMN C=C[C@@H]1[C@H](CC(=O)[O-])C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@]1(CO)O[C@H](CO)[C@]23OC(CCCO)=C4[NH2+]C([C@H](C)C5CCCCC5)=CC4=C2CC[C@@]1(O)[C@H]3O ZINC000085507180 291732206 /nfs/dbraw/zinc/73/22/06/291732206.db2.gz DBCOCAVOCRSMJE-KSKPUELYSA-N 0 1 768.921 2.202 1 30 biogenic,in-vitro KEEFMN C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2c(c1)OCO2 ZINC000095554104 562761173 /nfs/dbraw/zinc/76/11/73/562761173.db2.gz LFOULBUVHVTXRQ-FHGVHELMSA-N 0 1 666.735 2.090 1 30 KEEFMN C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(F)cc1 ZINC000095556447 562761797 /nfs/dbraw/zinc/76/17/97/562761797.db2.gz OPLCYWPYFIJWRN-MUFAAYGBSA-N 0 1 640.716 2.500 1 30 KEEFMN COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095599206 562777866 /nfs/dbraw/zinc/77/78/66/562777866.db2.gz RYIFWOIJOZENBD-CUVVAGTFSA-N 0 1 530.643 2.314 1 30 KEEFMN COc1cc(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095602103 562779937 /nfs/dbraw/zinc/77/99/37/562779937.db2.gz IAYXKVVXQGLOTQ-PHXPXVODSA-N 0 1 530.570 2.344 1 30 KEEFMN CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000095614727 562786867 /nfs/dbraw/zinc/78/68/67/562786867.db2.gz KEPPJQCQVJPFII-QCYRSXNMSA-N 0 1 728.880 2.500 1 30 KEEFMN 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