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]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C ZINC000008436989 561705584 /nfs/dbraw/zinc/70/55/84/561705584.db2.gz OXFYAOOMMKGGAI-JLTOUBQASA-N 0 1 509.684 3.398 1 30 in-vitro KGEFMN CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C ZINC000008436989 561705582 /nfs/dbraw/zinc/70/55/82/561705582.db2.gz OXFYAOOMMKGGAI-JLTOUBQASA-N 0 1 509.684 3.398 1 30 in-vitro KGEFMN C#CCN(Cc1ccc2nc(CNC)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1 ZINC000013746454 561726661 /nfs/dbraw/zinc/72/66/61/561726661.db2.gz ZMKKVZTYZQBAMN-UHFFFAOYSA-N 0 1 510.554 3.121 1 30 KGEFMN N#Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 ZINC000013809192 561731768 /nfs/dbraw/zinc/73/17/68/561731768.db2.gz QCNCXPPJUJSUHJ-XMMPIXPASA-N 0 1 504.541 3.138 1 30 KGEFMN Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@@H](N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000013831544 561733405 /nfs/dbraw/zinc/73/34/05/561733405.db2.gz BAJUDOGQIVHKTI-MRXNPFEDSA-N 0 1 505.950 3.006 1 30 KGEFMN CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000014235732 561738182 /nfs/dbraw/zinc/73/81/82/561738182.db2.gz IBYMOKAONAMZRG-AAUSAPTBSA-N 0 1 565.748 3.461 1 30 KGEFMN N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc([N-]S(=O)(=O)c3ccccc3)cc2Br)[NH2+]1 ZINC000014947604 561744866 /nfs/dbraw/zinc/74/48/66/561744866.db2.gz ATYBKJSLBVYTSI-LQWHRVPQSA-N 0 1 533.448 3.264 1 30 KGEFMN COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCN1CCN(C)CC1 ZINC000022451398 561759275 /nfs/dbraw/zinc/75/92/75/561759275.db2.gz QGGPYEJZCHFGAW-UHFFFAOYSA-N 0 1 534.474 3.064 1 30 KGEFMN COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CC[NH+]3CCN(c4ccccc4)CC3)C(=O)[O-])cc2)cc1 ZINC000026014149 561766153 /nfs/dbraw/zinc/76/61/53/561766153.db2.gz GVUFJCREUUFMPP-NDEPHWFRSA-N 0 1 533.650 3.309 1 30 KGEFMN COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CC[NH+]3CCN(c4ccccc4)CC3)C(=O)[O-])cc2)cc1 ZINC000026014156 561766129 /nfs/dbraw/zinc/76/61/29/561766129.db2.gz GVUFJCREUUFMPP-MUUNZHRXSA-N 0 1 533.650 3.309 1 30 KGEFMN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)C(=O)NC ZINC000026155485 561768117 /nfs/dbraw/zinc/76/81/17/561768117.db2.gz RIMFTOHBLPPNOM-KRCBVYEFSA-N 0 1 636.838 3.109 1 30 KGEFMN O=C(CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO)NCCCCN1CCOCC1 ZINC000026387137 561784685 /nfs/dbraw/zinc/78/46/85/561784685.db2.gz ARCVMPXMLFTEBX-PXJZQJOASA-N 0 1 650.261 3.365 1 30 KGEFMN Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCCCN2CCOCC2)cc1 ZINC000026397998 561787567 /nfs/dbraw/zinc/78/75/67/561787567.db2.gz RHQDIPUHXQNFIY-IHLOFXLRSA-N 0 1 629.843 3.020 1 30 KGEFMN COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCN(C)CC3)cc2)c2c(C)cccc2C(=O)NO)cc1 ZINC000026745086 561818623 /nfs/dbraw/zinc/81/86/23/561818623.db2.gz SDPZKVFCJYXZLE-UHFFFAOYSA-N 0 1 524.643 3.270 1 30 KGEFMN Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)cc1 ZINC000026753288 561820117 /nfs/dbraw/zinc/82/01/17/561820117.db2.gz NNZVCFWWWKQTDA-UHFFFAOYSA-O 0 1 551.670 3.345 1 30 KGEFMN Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000026823463 581091326 /nfs/dbraw/zinc/09/13/26/581091326.db2.gz DEOITIKIOZSSRR-UHFFFAOYSA-O 0 1 551.670 3.345 1 30 KGEFMN CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSC/C(=N/O)c1ccc(Cl)cc1)C(=O)NO ZINC000027081306 561835159 /nfs/dbraw/zinc/83/51/59/561835159.db2.gz FOZOSRMLPGDMBZ-WOGVISRHSA-N 0 1 549.093 3.248 1 30 KGEFMN C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1c[n+](C[P@](=O)([O-])O)cn1)c1ccc(F)cc1F ZINC000027185838 561842528 /nfs/dbraw/zinc/84/25/28/561842528.db2.gz KNMOIBBUGPMCTF-NPMXOYFQSA-O 0 1 532.489 3.271 1 30 KGEFMN C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1c[n+](C[P@@](=O)([O-])O)cn1)c1ccc(F)cc1F ZINC000027185838 561842527 /nfs/dbraw/zinc/84/25/27/561842527.db2.gz KNMOIBBUGPMCTF-NPMXOYFQSA-O 0 1 532.489 3.271 1 30 KGEFMN CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O ZINC000027209131 561846678 /nfs/dbraw/zinc/84/66/78/561846678.db2.gz AGNVQYRHDFXYKF-JGSPDANKSA-N 0 1 577.681 3.355 1 30 KGEFMN CO[C@H]1C=CC=C(C)C(=O)NC2=CC3=NC(NC(=N)N4CCC(C)CC4)=NC3=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000027210451 561847082 /nfs/dbraw/zinc/84/70/82/561847082.db2.gz OGYQRGGCLKAOQM-MSWQDXEVSA-N 0 1 693.846 3.050 1 30 KGEFMN CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O ZINC000027210463 561847061 /nfs/dbraw/zinc/84/70/61/561847061.db2.gz FREGHQKQLWGWHX-UDEADWOUSA-N 0 1 605.735 3.474 1 30 KGEFMN CC[C@@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O ZINC000027210496 561847080 /nfs/dbraw/zinc/84/70/80/561847080.db2.gz VMXXHKARGFATOU-MUYNKVOUSA-N 0 1 577.681 3.355 1 30 KGEFMN CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O ZINC000027210501 561847067 /nfs/dbraw/zinc/84/70/67/561847067.db2.gz VMXXHKARGFATOU-NVOGRRDMSA-N 0 1 577.681 3.355 1 30 KGEFMN COc1cc2c(cc1OCCN1CCSCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000027215107 561848111 /nfs/dbraw/zinc/84/81/11/561848111.db2.gz JPUPKPIMQADTRZ-UHFFFAOYSA-N 0 1 533.658 3.292 1 30 KGEFMN CC[C@@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O ZINC000027304627 561849362 /nfs/dbraw/zinc/84/93/62/561849362.db2.gz WAXQESJXPPKIIV-AEFWYEPUSA-N 0 1 605.735 3.474 1 30 KGEFMN CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O ZINC000027304634 561849400 /nfs/dbraw/zinc/84/94/00/561849400.db2.gz WAXQESJXPPKIIV-LVGDOYRLSA-N 0 1 605.735 3.474 1 30 KGEFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCC#N)C2 ZINC000027317971 561852065 /nfs/dbraw/zinc/85/20/65/561852065.db2.gz WNJBAMXXDDUSRG-QTRWAJEPSA-N 0 1 512.720 3.238 1 30 KGEFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](N)CCC#N)C2 ZINC000027317973 561852082 /nfs/dbraw/zinc/85/20/82/561852082.db2.gz WNJBAMXXDDUSRG-FFMLRLECSA-N 0 1 512.720 3.238 1 30 KGEFMN CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC#N)NC(=O)OCc1ccccc1 ZINC000027405727 561855450 /nfs/dbraw/zinc/85/54/50/561855450.db2.gz VKZMULLAGUUFSH-UNFRKHOWSA-N 0 1 577.726 3.053 1 30 KGEFMN CC(C)(C)NC(=O)[C@H]1CCCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC#N)NC(=O)OCc1ccccc1 ZINC000027405731 561855423 /nfs/dbraw/zinc/85/54/23/561855423.db2.gz VKZMULLAGUUFSH-GCFVYEKYSA-N 0 1 577.726 3.053 1 30 KGEFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000027527164 561866655 /nfs/dbraw/zinc/86/66/55/561866655.db2.gz UIJPUNVNCOWEMQ-RUZDIDTESA-N 0 1 552.582 3.272 1 30 KGEFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000027527165 561866708 /nfs/dbraw/zinc/86/67/08/561866708.db2.gz UIJPUNVNCOWEMQ-VWLOTQADSA-N 0 1 552.582 3.272 1 30 KGEFMN COc1ccc(/C=C/C(=O)c2c(O)cc(OCC(=O)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)cc2O)cc1O ZINC000027551130 561867977 /nfs/dbraw/zinc/86/79/77/561867977.db2.gz LCVAEGDZLGHZOT-VMPITWQZSA-N 0 1 608.644 3.457 1 30 KGEFMN CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C ZINC000027619225 561872275 /nfs/dbraw/zinc/87/22/75/561872275.db2.gz KXLSGKXEVCCJPU-BPXGVECKSA-N 0 1 612.772 3.039 1 30 KGEFMN C#CCN(Cc1ccc2nc(CN3CCN(C)CC3)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1 ZINC000027747717 561883077 /nfs/dbraw/zinc/88/30/77/561883077.db2.gz PLMYSCHWIBCUFY-UHFFFAOYSA-N 0 1 579.661 3.149 1 30 KGEFMN C=C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C ZINC000027990200 561892999 /nfs/dbraw/zinc/89/29/99/561892999.db2.gz ZFZUCSZEDBBENP-HPMAGDRPSA-N 0 1 664.848 3.422 1 30 KGEFMN C=C[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C ZINC000027991903 561893188 /nfs/dbraw/zinc/89/31/88/561893188.db2.gz ZFZUCSZEDBBENP-KLLDHOPQSA-N 0 1 664.848 3.422 1 30 KGEFMN COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1 ZINC000028231980 561909170 /nfs/dbraw/zinc/90/91/70/561909170.db2.gz SOUVKJLYRGDDOT-VPYPWEPUSA-N 0 1 608.646 3.429 1 30 KGEFMN CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2C[C@@H](O)CN2CCN(c3ccccc3C#N)CC2)C1 ZINC000028331484 561912791 /nfs/dbraw/zinc/91/27/91/561912791.db2.gz QSOMURLAWOWKJQ-DEOSSOPVSA-N 0 1 610.500 3.114 1 30 KGEFMN CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2C[C@H](O)CN2CCN(c3ccccc3C#N)CC2)C1 ZINC000028331491 561912833 /nfs/dbraw/zinc/91/28/33/561912833.db2.gz QSOMURLAWOWKJQ-XMMPIXPASA-N 0 1 610.500 3.114 1 30 KGEFMN N#Cc1ccccc1N1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 ZINC000028646750 561945276 /nfs/dbraw/zinc/94/52/76/561945276.db2.gz ZPMLRLYIXVMETI-UHFFFAOYSA-N 0 1 523.081 3.287 1 30 KGEFMN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N([C@@H](C)c3cnc[nH]3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815992 561963566 /nfs/dbraw/zinc/96/35/66/561963566.db2.gz ULUSKVQFHGQMCA-RDPSFJRHSA-N 0 1 563.684 3.338 1 30 KGEFMN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N([C@@H](C)c3cnc[nH]3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815994 561963652 /nfs/dbraw/zinc/96/36/52/561963652.db2.gz ULUSKVQFHGQMCA-GBXCKJPGSA-N 0 1 563.684 3.338 1 30 KGEFMN C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C ZINC000028816953 561964460 /nfs/dbraw/zinc/96/44/60/561964460.db2.gz LRLJIVMILJUGBU-ZYADHFCISA-N 0 1 679.862 3.444 1 30 KGEFMN C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000028816962 561964444 /nfs/dbraw/zinc/96/44/44/561964444.db2.gz NPLKRVKGYGQWKN-BBACVFHCSA-N 0 1 678.834 3.108 1 30 KGEFMN C[C@]1(CC2CC2)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000028882724 561977242 /nfs/dbraw/zinc/97/72/42/561977242.db2.gz QOTHIWUGEIDJTH-QHCPKHFHSA-N 0 1 501.586 3.181 1 30 KGEFMN C[C@@]1(CC2CC2)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O ZINC000028882730 561977274 /nfs/dbraw/zinc/97/72/74/561977274.db2.gz QOTHIWUGEIDJTH-HSZRJFAPSA-N 0 1 501.586 3.181 1 30 KGEFMN COc1cccc(S(=O)(=O)[N-]c2ccc(-c3ccc(-c4ccccc4)n3CC(=O)NC(N)=[NH2+])cc2)c1 ZINC000029040200 561990506 /nfs/dbraw/zinc/99/05/06/561990506.db2.gz DDUHDVUYBDCHNW-UHFFFAOYSA-N 0 1 503.584 3.432 1 30 KGEFMN COC[C@H]1OC(=O)C(CN2CCN(C3CCCCC3)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029133967 562003835 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