smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2cccc(F)c2)CC3)c1 ZINC000028649807 563073628 /nfs/dbraw/zinc/07/36/28/563073628.db2.gz QNMUEKMSHUZEJK-SLFPBUGXSA-N 1 1 462.569 4.108 1 30 JIEFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C#N)c3)c3ccccc32)CC1 ZINC000036089473 563122005 /nfs/dbraw/zinc/12/20/05/563122005.db2.gz KFJWHJLUTALKOZ-UHFFFAOYSA-N 1 1 470.964 4.334 1 30 JIEFMO Cc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000045496653 563195768 /nfs/dbraw/zinc/19/57/68/563195768.db2.gz BECGQBDLADDXNK-UHFFFAOYSA-N 1 1 474.590 4.452 1 30 JIEFMO Cn1c(-c2ccc(NC(=N)N)c(C(F)(F)F)c2)ccc1-c1ccc(NC(N)=[NH2+])c(C(F)(F)F)c1 ZINC000028469239 563065201 /nfs/dbraw/zinc/06/52/01/563065201.db2.gz XMLVCDPQBVXIAL-UHFFFAOYSA-N 1 1 483.420 4.207 1 30 JIEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2nccs2)c1 ZINC000028764152 563078489 /nfs/dbraw/zinc/07/84/89/563078489.db2.gz XWPKYRCUPQXEHS-VQHVLOKHSA-N 1 1 475.680 4.270 1 30 JIEFMO C[C@H](NC=CC=[NH+][C@@H](C)C(=O)O[C@@H](C)OCc1ccccc1)C(=O)O[C@@H](C)OCc1ccccc1 ZINC000045338782 563190836 /nfs/dbraw/zinc/19/08/36/563190836.db2.gz VGLSTKBYJHBXAQ-ZEKMHRFJSA-N 1 1 482.577 4.150 1 30 JIEFMO C=CC[N@H+](Cc1ccc(C(=O)OCCCC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043015222 563164485 /nfs/dbraw/zinc/16/44/85/563164485.db2.gz GZQRCKMUEMAMKJ-AREMUKBSSA-N 1 1 484.547 4.089 1 30 JIEFMO CC[NH+]=C(c1ccc(OC)c(OC)c1)N1CCCc2cc(C3N=NC(=O)S[C@H]3C)ccc21 ZINC000003943900 562930471 /nfs/dbraw/zinc/93/04/71/562930471.db2.gz NNDBXESVYQQFSH-PJKMFFJWSA-N 1 1 452.580 4.472 1 30 JIEFMO CCOC(=O)c1c[nH+]c2cc(OC)c(OC)cc2c1N1CCN(C(=S)NCc2ccccc2)CC1 ZINC000013528830 562971962 /nfs/dbraw/zinc/97/19/62/562971962.db2.gz IKPJHPQFDJLZQL-UHFFFAOYSA-N 1 1 494.617 4.037 1 30 JIEFMO Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCC[N@H+]3CC3CC3)cc2)c2ccccc2n1 ZINC000013587732 562977264 /nfs/dbraw/zinc/97/72/64/562977264.db2.gz XORDSICOUVZNCB-AHWVRZQESA-N 1 1 488.588 4.057 1 30 JIEFMO CCC1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028949811 563086892 /nfs/dbraw/zinc/08/68/92/563086892.db2.gz QDEOPZURSJNPIE-RPBOFIJWSA-N 1 1 493.051 4.014 1 30 JIEFMO COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCC[NH+]1CCOCC1 ZINC000028952911 563087834 /nfs/dbraw/zinc/08/78/34/563087834.db2.gz YAOFOVYWIFNOKW-XUZZJYLKSA-N 1 1 458.562 4.184 1 30 JIEFMO CC[N@H+]1CCC[C@H](Nc2nc(NC(=N)Nc3ccc(Cl)cc3)nc(C(Cl)(Cl)Cl)n2)C1 ZINC000029564746 563107267 /nfs/dbraw/zinc/10/72/67/563107267.db2.gz NLTRLEOJEDMQCI-ZDUSSCGKSA-N 1 1 492.242 4.306 1 30 JIEFMO CN1CC[NH+](CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000034470971 563113639 /nfs/dbraw/zinc/11/36/39/563113639.db2.gz GYAMIURAOGIDLV-RSYZWFLXSA-N 1 1 490.602 4.277 1 30 JIEFMO C[n+]1c2ccccc2c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc21 ZINC000005579276 562934281 /nfs/dbraw/zinc/93/42/81/562934281.db2.gz CDVOKVURRVFWRU-UHFFFAOYSA-O 1 1 470.534 4.045 1 30 JIEFMO C=CC[N@H+](C)CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000013450776 562964682 /nfs/dbraw/zinc/96/46/82/562964682.db2.gz SXUYEZYCRHATMZ-GBXCKJPGSA-N 1 1 490.522 4.436 1 30 JIEFMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccnc2)c1 ZINC000028764149 563078483 /nfs/dbraw/zinc/07/84/83/563078483.db2.gz QRMIBVTWBYRHPX-VQHVLOKHSA-N 1 1 469.651 4.209 1 30 JIEFMO CN(C)CC[NH2+][C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000040810761 563148699 /nfs/dbraw/zinc/14/86/99/563148699.db2.gz SWGQDPWKPYZEEH-GOSISDBHSA-N 1 1 465.413 4.372 1 30 JIEFMO N#Cc1cc2c(cccc2OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000022934132 563018672 /nfs/dbraw/zinc/01/86/72/563018672.db2.gz ANGLBIQQDUPXGG-DEOSSOPVSA-N 1 1 467.569 4.451 1 30 JIEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccccc2F)CC3)c1 ZINC000028649802 563073644 /nfs/dbraw/zinc/07/36/44/563073644.db2.gz WNGJPPISYOJSKE-IILZIBOQSA-N 1 1 462.569 4.108 1 30 JIEFMO C[C@H](COc1nccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)n1)[NH+](C)C ZINC000040407755 563140386 /nfs/dbraw/zinc/14/03/86/563140386.db2.gz TZAQWGAFQRPCOC-LGAXTHIBSA-N 1 1 469.549 4.049 1 30 JIEFMO N#Cc1ccc2[nH]cc(CCCC[N@@H+](CC3CC3)[C@@H]3COc4ccc5c(c4C3)C(=O)NC5)c2c1 ZINC000045364209 563192846 /nfs/dbraw/zinc/19/28/46/563192846.db2.gz MPWYHMZQNZPQHG-QFIPXVFZSA-N 1 1 454.574 4.321 1 30 JIEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[N@H+]1CC[C@H](NS(C)(=O)=O)[C@@H](C)C1 ZINC000058494500 563206654 /nfs/dbraw/zinc/20/66/54/563206654.db2.gz DEUHHHBUOZFXCN-LMUJWQPBSA-N 1 1 492.649 4.150 1 30 JIEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)cc2)CC3)c1 ZINC000028649815 563073678 /nfs/dbraw/zinc/07/36/78/563073678.db2.gz CNWBIDNIDQATHZ-SLFPBUGXSA-N 1 1 462.569 4.108 1 30 JIEFMO O=C1C(=Cc2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000038151828 563132384 /nfs/dbraw/zinc/13/23/84/563132384.db2.gz COXHSSWZQBEBOP-ASQQUZFQSA-N 1 1 479.576 4.372 1 30 JIEFMO O=C(CN1C=C(/C=N/O)C=CC1)C1CCC(C2CCC(C(=O)C[N@@H+]3CCC[C@@H](/C=N/O)C3)CC2)CC1 ZINC000038807866 563135611 /nfs/dbraw/zinc/13/56/11/563135611.db2.gz MZAYGEXCGNLKPA-IDPNQFAUSA-N 1 1 498.668 4.125 1 30 JIEFMO CCOC(=O)ONC(=N)c1ccc(-c2ccc(-c3ccc(C(=[NH2+])NOC(=O)OCC)cc3)o2)cc1 ZINC000038808936 563135635 /nfs/dbraw/zinc/13/56/35/563135635.db2.gz NGCNSGHAJPIIPO-UHFFFAOYSA-N 1 1 480.477 4.410 1 30 JIEFMO CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@@H](c1cccs1)C[N@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000040862156 563150244 /nfs/dbraw/zinc/15/02/44/563150244.db2.gz OOQDNOVGWKNLLN-KODGJLPZSA-N 1 1 475.639 4.271 1 30 JIEFMO CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@@H](c1cccs1)C[N@@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000040862156 563150245 /nfs/dbraw/zinc/15/02/45/563150245.db2.gz OOQDNOVGWKNLLN-KODGJLPZSA-N 1 1 475.639 4.271 1 30 JIEFMO CN1CC[NH+](CCOc2ccc(-c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3)cc2)CC1 ZINC000040956965 563161048 /nfs/dbraw/zinc/16/10/48/563161048.db2.gz VYIMDEHSEMUAKI-UHFFFAOYSA-N 1 1 452.562 4.471 1 30 JIEFMO CCCc1ccc(CON=C2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049110415 563202188 /nfs/dbraw/zinc/20/21/88/563202188.db2.gz MGQKQXHHBNFHJC-SANMLTNESA-N 1 1 483.563 4.065 1 30 JIEFMO CCCCCCCCN1C(=O)c2cccc3c(NCC[NH+]4CCN(C)CC4)ccc(c32)C1=O ZINC000049763088 563203414 /nfs/dbraw/zinc/20/34/14/563203414.db2.gz DKLVCOVVRXFALT-UHFFFAOYSA-N 1 1 450.627 4.456 1 30 JIEFMO N#Cc1cc2c(cccc2OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000022934128 563018650 /nfs/dbraw/zinc/01/86/50/563018650.db2.gz ANGLBIQQDUPXGG-XMMPIXPASA-N 1 1 467.569 4.451 1 30 JIEFMO COc1ccc(S(=O)(=O)c2ccc([C@@H](C#N)N3CC[N@@H+](C4CCCCC4)C[C@@H]3C)cc2)cc1 ZINC000022924560 563017426 /nfs/dbraw/zinc/01/74/26/563017426.db2.gz ZZGCDZZIMASOAY-RXFWQSSRSA-N 1 1 467.635 4.431 1 30 JIEFMO COc1ccc(S(=O)(=O)c2ccc([C@@H](C#N)N3CC[N@H+](C4CCCCC4)C[C@@H]3C)cc2)cc1 ZINC000022924560 563017428 /nfs/dbraw/zinc/01/74/28/563017428.db2.gz ZZGCDZZIMASOAY-RXFWQSSRSA-N 1 1 467.635 4.431 1 30 JIEFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3ccc(C#N)cc3C2)CC1 ZINC000036351888 563127208 /nfs/dbraw/zinc/12/72/08/563127208.db2.gz GQGGDNLJDZHJKN-HSZRJFAPSA-N 1 1 484.019 4.380 1 30 in-vitro JIEFMO CN1CC[NH+](CCOc2ccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc43)cc2)CC1 ZINC000040956499 563160929 /nfs/dbraw/zinc/16/09/29/563160929.db2.gz ZPKBYERIJJCKAI-UHFFFAOYSA-N 1 1 452.562 4.471 1 30 JIEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc3ccccc3c2)CC1)c1ccc(F)cc1F ZINC000049068493 563200931 /nfs/dbraw/zinc/20/09/31/563200931.db2.gz BYCXWHVHHMRTGR-HHHXNRCGSA-N 1 1 491.542 4.266 1 30 JIEFMO C=C1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)C[NH2+]1 ZINC000101297969 581091239 /nfs/dbraw/zinc/09/12/39/581091239.db2.gz COJSAULFNAZMSW-REUBFRLUSA-N 1 1 485.619 4.053 1 30 JIEFMO CN1CCc2c[nH+]cn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O ZINC000013473917 562966531 /nfs/dbraw/zinc/96/65/31/562966531.db2.gz WLEUBRYSZJGDFY-SANMLTNESA-N 1 1 463.541 4.342 1 30 JIEFMO COc1ccc(Cl)c(Nc2c(C#N)cnc3cc4c(cc32)ncn4CC[NH+]2CCOCC2)c1 ZINC000013818543 562997011 /nfs/dbraw/zinc/99/70/11/562997011.db2.gz CEQOEOYCGNLAKF-UHFFFAOYSA-N 1 1 462.941 4.194 1 30 JIEFMO C=CC[N@@H+](C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863659 563003479 /nfs/dbraw/zinc/00/34/79/563003479.db2.gz BFXGHOJOXUBCTO-UHFFFAOYSA-N 1 1 450.340 4.196 1 30 JIEFMO C=CC[N@H+](C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863659 563003480 /nfs/dbraw/zinc/00/34/80/563003480.db2.gz BFXGHOJOXUBCTO-UHFFFAOYSA-N 1 1 450.340 4.196 1 30 JIEFMO COc1ccccc1[C@@H]1Cc2c(c(=O)c3cc(Cl)ccc3n2O)/C(=[NH+]/CCCN(C)C)C1 ZINC000027088156 563039353 /nfs/dbraw/zinc/03/93/53/563039353.db2.gz JZGQENLZOIQZOV-DFIGIENVSA-N 1 1 453.970 4.372 1 30 JIEFMO C[C@H]1CN(c2cccc3cc(C#N)ccc32)CC[N@H+]1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821525 563080587 /nfs/dbraw/zinc/08/05/87/563080587.db2.gz WNCRJQLQHVFPBO-PPHZAIPVSA-N 1 1 454.574 4.025 1 30 JIEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CC[NH+](CCO)CC2)n1 ZINC000049112245 563202440 /nfs/dbraw/zinc/20/24/40/563202440.db2.gz WUJFWMRQXPIJIN-AATRIKPKSA-N 1 1 493.615 4.162 1 30 JIEFMO C/C(CCN1CCCc2[nH+]c(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000003965289 562931241 /nfs/dbraw/zinc/93/12/41/562931241.db2.gz ZCSUYCHKAQUGEK-OJCBESBOSA-N 1 1 476.625 4.362 1 30 JIEFMO Cc1[nH+]ccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(C#N)c1 ZINC000013611514 562979439 /nfs/dbraw/zinc/97/94/39/562979439.db2.gz KEOSSYBRTAEQPD-UHFFFAOYSA-N 1 1 492.421 4.233 1 30 JIEFMO COc1ccc([C@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=[NH+]/CCCN(C)C)C2)cc1 ZINC000027086328 563039233 /nfs/dbraw/zinc/03/92/33/563039233.db2.gz POBHLZXRLGRVKF-GQKAQOFESA-N 1 1 453.970 4.372 1 30 JIEFMO COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1nc2ccccc2s1 ZINC000040974502 563161762 /nfs/dbraw/zinc/16/17/62/563161762.db2.gz IHIWIJQINPEDTB-UHFFFAOYSA-N 1 1 488.617 4.485 1 30 JIEFMO Cc1cc(COc2ccc(NC(=O)[C@H]3CC[N@H+](C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000013587726 562977301 /nfs/dbraw/zinc/97/73/01/562977301.db2.gz STALJGVVURZIBK-DQEYMECFSA-N 1 1 488.588 4.057 1 30 JIEFMO C=C(Br)C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(I)cc1)[C@@H]2C(=O)OC ZINC000013761879 562990231 /nfs/dbraw/zinc/99/02/31/562990231.db2.gz DLPVJOABBWHGLU-HZMVEIRTSA-N 1 1 490.179 4.309 1 30 JIEFMO C=C(Br)C[N@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(I)cc1)[C@@H]2C(=O)OC ZINC000013761879 562990233 /nfs/dbraw/zinc/99/02/33/562990233.db2.gz DLPVJOABBWHGLU-HZMVEIRTSA-N 1 1 490.179 4.309 1 30 JIEFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5ccc(C#N)cc54)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950332 563086963 /nfs/dbraw/zinc/08/69/63/563086963.db2.gz IANUKZYEFHFNGQ-ITLAICGJSA-N 1 1 494.639 4.104 1 30 JIEFMO CC(C)([NH3+])CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1 ZINC000035986195 563121768 /nfs/dbraw/zinc/12/17/68/563121768.db2.gz DEPRXLRJLFPMSV-UHFFFAOYSA-N 1 1 474.609 4.324 1 30 JIEFMO CO[C@@H]1C[N@@H+](C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1n1c2cc(F)c(C)cc2nc1C(C)(C)O ZINC000029128928 563096543 /nfs/dbraw/zinc/09/65/43/563096543.db2.gz MYTCQPRTHRAXMM-YQIFXUADSA-N 1 1 476.596 4.260 1 30 JIEFMO Cc1nc([C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2ccc(C#N)cc2)[nH]c1-c1ccccc1 ZINC000036216174 563124408 /nfs/dbraw/zinc/12/44/08/563124408.db2.gz SIDLOQOIPXBKEU-UIOOFZCWSA-N 1 1 461.569 4.453 1 30 JIEFMO O=C1C(=Cc2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036269703 563125006 /nfs/dbraw/zinc/12/50/06/563125006.db2.gz LDINXOXSKGHJMD-QVQOIBQGSA-N 1 1 479.576 4.372 1 30 JIEFMO COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1C[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000045302519 563186362 /nfs/dbraw/zinc/18/63/62/563186362.db2.gz VRZCWIXYYRSIDB-QHCPKHFHSA-N 1 1 468.557 4.183 1 30 JIEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(F)c2)CC3)c1 ZINC000028649823 563073673 /nfs/dbraw/zinc/07/36/73/563073673.db2.gz UCSSGPYXNKSSCB-PGTSUSQTSA-N 1 1 480.559 4.247 1 30 JIEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2N[C@@H]1C[C@H]1c1ccccc1 ZINC000028952919 563087841 /nfs/dbraw/zinc/08/78/41/563087841.db2.gz NHWFEYYJOLZGNB-XUZZJYLKSA-N 1 1 458.562 4.184 1 30 JIEFMO N#CC1(c2ccc(Cl)cc2)CC[NH+](CCCNS(=O)(=O)c2ccccc2Cl)CC1 ZINC000029125933 563095007 /nfs/dbraw/zinc/09/50/07/563095007.db2.gz VEMZUTIWQNTLCQ-UHFFFAOYSA-N 1 1 452.407 4.219 1 30 JIEFMO C[NH+]1CCN(C2=Nc3ccccc3N(NC(=O)c3ccc(C#N)cc3)c3ccc(Cl)cc32)CC1 ZINC000036089490 563122097 /nfs/dbraw/zinc/12/20/97/563122097.db2.gz AUKPHAAWNDZREH-UHFFFAOYSA-N 1 1 470.964 4.334 1 30 JIEFMO Cc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000045484720 563195478 /nfs/dbraw/zinc/19/54/78/563195478.db2.gz HMGYAOFKBQVVQM-UHFFFAOYSA-N 1 1 487.633 4.367 1 30 JIEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc3ccccc3c2)CC1)c1ccc(F)cc1F ZINC000049068495 563200949 /nfs/dbraw/zinc/20/09/49/563200949.db2.gz BYCXWHVHHMRTGR-MHZLTWQESA-N 1 1 491.542 4.266 1 30 JIEFMO Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 ZINC000049784298 563203656 /nfs/dbraw/zinc/20/36/56/563203656.db2.gz JZDHTZPWSFVURY-WEWMWRJBSA-N 1 1 499.659 4.012 1 30 JIEFMO CN1CCc2c[nH+]cn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@@H]1C2=O ZINC000013473918 562966520 /nfs/dbraw/zinc/96/65/20/562966520.db2.gz WLEUBRYSZJGDFY-AREMUKBSSA-N 1 1 463.541 4.342 1 30 JIEFMO CC[NH+]=C(c1ccc(OC)c(OC)c1)N1CCCc2cc(C3N=NC(=O)S[C@@H]3C)ccc21 ZINC000013904527 563004461 /nfs/dbraw/zinc/00/44/61/563004461.db2.gz NNDBXESVYQQFSH-KEWXSAMVSA-N 1 1 452.580 4.472 1 30 JIEFMO C=CC[N@H+](CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)cc1 ZINC000026400189 563027596 /nfs/dbraw/zinc/02/75/96/563027596.db2.gz ZPBBSJRKKFAVCK-UHFFFAOYSA-N 1 1 450.579 4.189 1 30 JIEFMO CN(C)CCC/[NH+]=C1\C[C@H](c2ccc(N(C)C)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099663 563039817 /nfs/dbraw/zinc/03/98/17/563039817.db2.gz WJSLFNZCYAWANG-XOBBFWGZSA-N 1 1 467.013 4.429 1 30 JIEFMO C[NH+](C)CCN[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040762762 563147880 /nfs/dbraw/zinc/14/78/80/563147880.db2.gz YFBVDGZTAUKJQF-IBGZPJMESA-N 1 1 479.440 4.242 1 30 JIEFMO COCCCn1c2ccc(C[N@@H+](C)C3CCCCC3)cc2nc1NC(=O)c1cccc(C#N)c1 ZINC000042878548 563163201 /nfs/dbraw/zinc/16/32/01/563163201.db2.gz CQCKNCKQMQAWLH-UHFFFAOYSA-N 1 1 459.594 4.961 1 30 JIEFMO COc1ccc(-c2ccc(CNC(=O)c3cccc(C#N)c3)c(F)c2)cc1CN1CCC[N@@H+](C)CC1 ZINC000045191405 563175812 /nfs/dbraw/zinc/17/58/12/563175812.db2.gz USNMLWPETGDSLY-UHFFFAOYSA-N 1 1 486.591 4.440 1 30 JIEFMO COc1ccc(-c2ccc(CNC(=O)c3cccc(C#N)c3)c(F)c2)cc1C[N@@H+]1CCCN(C)CC1 ZINC000045191405 563175813 /nfs/dbraw/zinc/17/58/13/563175813.db2.gz USNMLWPETGDSLY-UHFFFAOYSA-N 1 1 486.591 4.440 1 30 JIEFMO COc1ccc(-c2ccc(CNC(=O)c3cccc(C#N)c3)c(F)c2)cc1C[N@H+]1CCCN(C)CC1 ZINC000045191405 563175814 /nfs/dbraw/zinc/17/58/14/563175814.db2.gz USNMLWPETGDSLY-UHFFFAOYSA-N 1 1 486.591 4.440 1 30 JIEFMO C[C@H](NC=CC=[NH+][C@@H](C)C(=O)OCc1c[nH]c2ccccc12)C(=O)OCc1c[nH]c2ccccc12 ZINC000045374564 563194093 /nfs/dbraw/zinc/19/40/93/563194093.db2.gz SCGZJKAKGZIUNL-PYMJOJEQSA-N 1 1 472.545 4.387 1 30 JIEFMO CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CC[NH+](CCOC)CC2)cc1 ZINC000029468599 563104346 /nfs/dbraw/zinc/10/43/46/563104346.db2.gz JWTMYTDEFNPXSL-PNHLSOANSA-N 1 1 457.018 4.164 1 30 JIEFMO Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N3CC[NH+](C)CC3)sc2ncc1C#N ZINC000040918334 563156246 /nfs/dbraw/zinc/15/62/46/563156246.db2.gz HHLNVCKLKSYSJN-ZZXKWVIFSA-N 1 1 456.575 4.489 1 30 JIEFMO N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCC[N@H+]3CC3CCCCC3)cc2)c1 ZINC000045189094 563175106 /nfs/dbraw/zinc/17/51/06/563175106.db2.gz YCAYXDRWPXYJPB-DEOSSOPVSA-N 1 1 480.634 4.134 1 30 JIEFMO N#Cc1c[nH]c(C(=O)Nc2ccc(C3CC[NH+](CCN4CCOCC4)CC3)cc2C2=CCCCC2)n1 ZINC000034644444 563114422 /nfs/dbraw/zinc/11/44/22/563114422.db2.gz MVPRWLBKNHWFPM-UHFFFAOYSA-N 1 1 488.636 4.003 1 30 JIEFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3ccc(C#N)cc3C2)CC1 ZINC000036351889 563127182 /nfs/dbraw/zinc/12/71/82/563127182.db2.gz GQGGDNLJDZHJKN-QHCPKHFHSA-N 1 1 484.019 4.380 1 30 in-vitro JIEFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3cc(C#N)ccc3C2)CC1 ZINC000036351908 563127193 /nfs/dbraw/zinc/12/71/93/563127193.db2.gz GQQWSGJBHQVUSW-QHCPKHFHSA-N 1 1 484.019 4.380 1 30 JIEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CC#CCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013864714 563004091 /nfs/dbraw/zinc/00/40/91/563004091.db2.gz ZMBXOOLDCNMQRK-UHFFFAOYSA-N 1 1 456.498 4.179 1 30 JIEFMO O=C(CN1C=C(/C=N/O)C=CC1)C1CCC(C2CCC(C(=O)C[N@@H+]3CCC[C@H](/C=N/O)C3)CC2)CC1 ZINC000038807864 563135641 /nfs/dbraw/zinc/13/56/41/563135641.db2.gz MZAYGEXCGNLKPA-WDCUIIGRSA-N 1 1 498.668 4.125 1 30 JIEFMO CCCC[NH+]1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1 ZINC000013521089 562970912 /nfs/dbraw/zinc/97/09/12/562970912.db2.gz DTPBPOWGEIFZGM-UHFFFAOYSA-N 1 1 466.987 4.046 1 30 JIEFMO COc1ccc(S(=O)(=O)c2ccc([C@H](C#N)N3CC[N@@H+](C4CCCCC4)C[C@@H]3C)cc2)cc1 ZINC000022924565 563017389 /nfs/dbraw/zinc/01/73/89/563017389.db2.gz ZZGCDZZIMASOAY-FNZWTVRRSA-N 1 1 467.635 4.431 1 30 JIEFMO COc1ccc(S(=O)(=O)c2ccc([C@H](C#N)N3CC[N@H+](C4CCCCC4)C[C@@H]3C)cc2)cc1 ZINC000022924565 563017390 /nfs/dbraw/zinc/01/73/90/563017390.db2.gz ZZGCDZZIMASOAY-FNZWTVRRSA-N 1 1 467.635 4.431 1 30 JIEFMO COc1ccc([C@@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=[NH+]/CCCN(C)C)C2)cc1 ZINC000027086335 563039195 /nfs/dbraw/zinc/03/91/95/563039195.db2.gz POBHLZXRLGRVKF-ZURFJKDFSA-N 1 1 453.970 4.372 1 30 JIEFMO COc1ccccc1[C@H]1Cc2c(c(=O)c3cc(Cl)ccc3n2O)/C(=[NH+]/CCCN(C)C)C1 ZINC000027088149 563039325 /nfs/dbraw/zinc/03/93/25/563039325.db2.gz JZGQENLZOIQZOV-BMJQMZGESA-N 1 1 453.970 4.372 1 30 JIEFMO CCc1cccc(N(C)C(=[NH2+])Nc2cc(Br)cc(S(C)(=O)=O)c2Br)c1 ZINC000027424482 563043839 /nfs/dbraw/zinc/04/38/39/563043839.db2.gz DPWBGVHIJCPLPO-UHFFFAOYSA-N 1 1 489.233 4.260 1 30 JIEFMO CCNC(=O)ONC(C)=NCCCCCCCCCCCC[NH+]=C(C)NOC(=O)NCC ZINC000040602065 563146855 /nfs/dbraw/zinc/14/68/55/563146855.db2.gz HJIPRJHEGWVOLC-UHFFFAOYSA-N 1 1 456.632 4.226 1 30 JIEFMO N#Cc1ccc2[nH]cc(CCCC[N@@H+](CC3CC3)[C@H]3COc4ccc5c(c4C3)C(=O)NC5)c2c1 ZINC000045364206 563192859 /nfs/dbraw/zinc/19/28/59/563192859.db2.gz MPWYHMZQNZPQHG-JOCHJYFZSA-N 1 1 454.574 4.321 1 30 JIEFMO COc1ccc(S(=O)(=O)c2ccc([C@@H](C#N)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026281817 563025409 /nfs/dbraw/zinc/02/54/09/563025409.db2.gz SEXKJERBKVAFLC-RUZDIDTESA-N 1 1 453.608 4.043 1 30 JIEFMO O=C1C(=Cc2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000013761226 562989817 /nfs/dbraw/zinc/98/98/17/562989817.db2.gz LDINXOXSKGHJMD-ALCRUDIMSA-N 1 1 479.576 4.372 1 30 JIEFMO C=C(Br)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 ZINC000028768135 563078908 /nfs/dbraw/zinc/07/89/08/563078908.db2.gz DLPVJOABBWHGLU-NCOADZHNSA-N 1 1 490.179 4.309 1 30 JIEFMO C=C(Br)C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 ZINC000028768135 563078910 /nfs/dbraw/zinc/07/89/10/563078910.db2.gz DLPVJOABBWHGLU-NCOADZHNSA-N 1 1 490.179 4.309 1 30 JIEFMO CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)C[N@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000040405965 563140074 /nfs/dbraw/zinc/14/00/74/563140074.db2.gz QCJBQWRNIHMECQ-DUNSEXALSA-N 1 1 499.561 4.426 1 30 JIEFMO CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)C[N@@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000040405965 563140075 /nfs/dbraw/zinc/14/00/75/563140075.db2.gz QCJBQWRNIHMECQ-DUNSEXALSA-N 1 1 499.561 4.426 1 30 JIEFMO C[C@@H](COc1nccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)n1)[NH+](C)C ZINC000040407750 563140384 /nfs/dbraw/zinc/14/03/84/563140384.db2.gz TZAQWGAFQRPCOC-UQVTXDNYSA-N 1 1 469.549 4.049 1 30 JIEFMO C=CC[N@H+](Cc1ccc(C(=O)OCCCCC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043070882 563166327 /nfs/dbraw/zinc/16/63/27/563166327.db2.gz YHHGYFIWQQXSOF-MHZLTWQESA-N 1 1 498.574 4.479 1 30 JIEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[N@H+]1CC[C@H](NS(C)(=O)=O)[C@H](C)C1 ZINC000045351360 563191826 /nfs/dbraw/zinc/19/18/26/563191826.db2.gz DEUHHHBUOZFXCN-YJXCYHBTSA-N 1 1 492.649 4.150 1 30 JIEFMO C=C1CC[C@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)C[NH2+]1 ZINC000101297965 581091335 /nfs/dbraw/zinc/09/13/35/581091335.db2.gz COJSAULFNAZMSW-ZRRKCSAHSA-N 1 1 485.619 4.053 1 30 JIEFMO C=CC[N@H+](CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)c(OC)c1 ZINC000026398994 563027461 /nfs/dbraw/zinc/02/74/61/563027461.db2.gz JMIYMTHVIZDLSW-UHFFFAOYSA-N 1 1 480.605 4.197 1 30 JIEFMO CN1CC[NH+](CCOc2cccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc43)c2)CC1 ZINC000040876223 563152413 /nfs/dbraw/zinc/15/24/13/563152413.db2.gz MMVHNEPFDQHBTM-UHFFFAOYSA-N 1 1 452.562 4.471 1 30 JIEFMO COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1C[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000045302520 563186392 /nfs/dbraw/zinc/18/63/92/563186392.db2.gz VRZCWIXYYRSIDB-HSZRJFAPSA-N 1 1 468.557 4.183 1 30 JIEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2cccc3ccccc32)CC1)c1ccc(F)cc1F ZINC000049050771 563199963 /nfs/dbraw/zinc/19/99/63/563199963.db2.gz ZKHDFWRNVQGPQM-HHHXNRCGSA-N 1 1 491.542 4.266 1 30 JIEFMO Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1[nH+]ccc2N1CCOCC1 ZINC000049087564 563201558 /nfs/dbraw/zinc/20/15/58/563201558.db2.gz JHIBRDAQHNVQKG-QRVIBDJDSA-N 1 1 496.527 4.065 1 30 JIEFMO CN(C)CCC/[NH+]=C1\C[C@@H](c2ccc(N(C)C)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099660 563039866 /nfs/dbraw/zinc/03/98/66/563039866.db2.gz WJSLFNZCYAWANG-DFGLOMHJSA-N 1 1 467.013 4.429 1 30 JIEFMO CO[C@@H]1C[N@@H+](C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1n1c2ccc(C)cc2nc1C(C)(C)O ZINC000029128964 563096566 /nfs/dbraw/zinc/09/65/66/563096566.db2.gz DDPFMTCKLODLQM-GKBBYZSKSA-N 1 1 458.606 4.121 1 30 JIEFMO C=CC[N@H+](Cc1ccc(C(=O)OCCCC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043015225 563164544 /nfs/dbraw/zinc/16/45/44/563164544.db2.gz GZQRCKMUEMAMKJ-SANMLTNESA-N 1 1 484.547 4.089 1 30 JIEFMO COc1ccc(-c2ccc(CNC(=O)c3ccc(C#N)cc3)c(F)c2)cc1CN1CCC[N@@H+](C)CC1 ZINC000045303042 563186935 /nfs/dbraw/zinc/18/69/35/563186935.db2.gz UMQBCYMSRNKPNE-UHFFFAOYSA-N 1 1 486.591 4.440 1 30 JIEFMO COc1ccc(-c2ccc(CNC(=O)c3ccc(C#N)cc3)c(F)c2)cc1C[N@@H+]1CCCN(C)CC1 ZINC000045303042 563186936 /nfs/dbraw/zinc/18/69/36/563186936.db2.gz UMQBCYMSRNKPNE-UHFFFAOYSA-N 1 1 486.591 4.440 1 30 JIEFMO COc1ccc(-c2ccc(CNC(=O)c3ccc(C#N)cc3)c(F)c2)cc1C[N@H+]1CCCN(C)CC1 ZINC000045303042 563186938 /nfs/dbraw/zinc/18/69/38/563186938.db2.gz UMQBCYMSRNKPNE-UHFFFAOYSA-N 1 1 486.591 4.440 1 30 JIEFMO COc1ccc(CNC(=[NH2+])Nc2nc(-c3ccc(OCCCn4ccnc4)cc3)cs2)cc1 ZINC000045334920 563189773 /nfs/dbraw/zinc/18/97/73/563189773.db2.gz CNHSHMGJCJMVPO-UHFFFAOYSA-N 1 1 462.579 4.220 1 30 JIEFMO C[C@H](OCc1ccccc1)OC(=O)[C@H](C)NC=CC=[NH+][C@@H](C)C(=O)O[C@H](C)OCc1ccccc1 ZINC000045338787 563190848 /nfs/dbraw/zinc/19/08/48/563190848.db2.gz VGLSTKBYJHBXAQ-CQBJLAQDSA-N 1 1 482.577 4.150 1 30 JIEFMO O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC[NH+](CCc2ccccc2)CC1 ZINC000013674616 562983058 /nfs/dbraw/zinc/98/30/58/562983058.db2.gz PUHDBKGWNNZTBP-UHFFFAOYSA-N 1 1 494.613 4.083 1 30 JIEFMO COc1ccc(S(=O)(=O)c2ccc([C@H](C#N)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026281821 563025365 /nfs/dbraw/zinc/02/53/65/563025365.db2.gz SEXKJERBKVAFLC-VWLOTQADSA-N 1 1 453.608 4.043 1 30 JIEFMO CN(C)CC[NH2+][C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000034804102 563116407 /nfs/dbraw/zinc/11/64/07/563116407.db2.gz SWGQDPWKPYZEEH-SFHVURJKSA-N 1 1 465.413 4.372 1 30 JIEFMO COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccccc2)C[N@H+](C)[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000040395225 563139094 /nfs/dbraw/zinc/13/90/94/563139094.db2.gz WUNKZAANOPYASQ-VJTLZLQZSA-N 1 1 493.607 4.156 1 30 JIEFMO COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccccc2)C[N@@H+](C)[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000040395225 563139095 /nfs/dbraw/zinc/13/90/95/563139095.db2.gz WUNKZAANOPYASQ-VJTLZLQZSA-N 1 1 493.607 4.156 1 30 JIEFMO CCCc1ccc(CON=C2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049110413 563202209 /nfs/dbraw/zinc/20/22/09/563202209.db2.gz MGQKQXHHBNFHJC-AREMUKBSSA-N 1 1 483.563 4.065 1 30 JIEFMO C=CC[N@H+](Cc1ccc(C(=O)OCCCCC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043070878 563166238 /nfs/dbraw/zinc/16/62/38/563166238.db2.gz YHHGYFIWQQXSOF-HHHXNRCGSA-N 1 1 498.574 4.479 1 30 JIEFMO C[C@H](OCc1ccccc1)OC(=O)[C@H](C)NC=CC=[NH+][C@@H](C)C(=O)O[C@@H](C)OCc1ccccc1 ZINC000045338784 563190897 /nfs/dbraw/zinc/19/08/97/563190897.db2.gz VGLSTKBYJHBXAQ-OMJCDZDLSA-N 1 1 482.577 4.150 1 30 JIEFMO CN1CC[NH+](CCCNc2cc3c(cn2)ncc(C#N)c3Nc2ccc(F)c(Cl)c2)CC1 ZINC000028529460 563068427 /nfs/dbraw/zinc/06/84/27/563068427.db2.gz HNDCLVVBDGSSPD-UHFFFAOYSA-N 1 1 453.953 4.087 1 30 JIEFMO Cc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1nc2ccccc2[nH]1 ZINC000040974500 563161734 /nfs/dbraw/zinc/16/17/34/563161734.db2.gz CNSPDJCKWOBPKV-UHFFFAOYSA-N 1 1 455.566 4.051 1 30 JIEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[N@H+]1CC[C@@H](NS(C)(=O)=O)[C@H](C)C1 ZINC000045351364 563191849 /nfs/dbraw/zinc/19/18/49/563191849.db2.gz DEUHHHBUOZFXCN-RNJIHJBZSA-N 1 1 492.649 4.150 1 30 JIEFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(C#N)cc3)c3ccccc32)CC1 ZINC000036188201 563123958 /nfs/dbraw/zinc/12/39/58/563123958.db2.gz MIHSUOYBDPMDLX-UHFFFAOYSA-N 1 1 470.964 4.334 1 30 JIEFMO COc1ccc(S(=O)(=O)c2ccc([C@@H](C#N)N3CC[N@@H+](C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924551 563017325 /nfs/dbraw/zinc/01/73/25/563017325.db2.gz ZZGCDZZIMASOAY-FQRUVTKNSA-N 1 1 467.635 4.431 1 30 JIEFMO COc1ccc(S(=O)(=O)c2ccc([C@@H](C#N)N3CC[N@H+](C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924551 563017326 /nfs/dbraw/zinc/01/73/26/563017326.db2.gz ZZGCDZZIMASOAY-FQRUVTKNSA-N 1 1 467.635 4.431 1 30 JIEFMO COC[C@H]1CCC[N@H+]1CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000026650785 563032104 /nfs/dbraw/zinc/03/21/04/563032104.db2.gz RLNZIWVIDMGNEN-HXUWFJFHSA-N 1 1 494.393 4.189 1 30 JIEFMO Cc1ccc(NC(=O)N(CC[N@H+]2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)cc1F ZINC000028649828 563073625 /nfs/dbraw/zinc/07/36/25/563073625.db2.gz BUBVKAPGUNTLPP-RHQYCBDASA-N 1 1 476.596 4.417 1 30 JIEFMO O=C1C(=Cc2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036269731 563124972 /nfs/dbraw/zinc/12/49/72/563124972.db2.gz COXHSSWZQBEBOP-VULNZKMSSA-N 1 1 479.576 4.372 1 30 JIEFMO O=C1C(=Cc2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036269736 563125060 /nfs/dbraw/zinc/12/50/60/563125060.db2.gz COXHSSWZQBEBOP-MFKGGHBCSA-N 1 1 479.576 4.372 1 30 JIEFMO N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCC[N@H+]3CC3CCCCC3)cc2)c1 ZINC000045189097 563175046 /nfs/dbraw/zinc/17/50/46/563175046.db2.gz YCAYXDRWPXYJPB-XMMPIXPASA-N 1 1 480.634 4.134 1 30 JIEFMO CCOC(=O)N=C1NC(=[NH2+])N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(C)(C)N1 ZINC000045230217 563181073 /nfs/dbraw/zinc/18/10/73/563181073.db2.gz VFMHRLUWMBHUSV-UHFFFAOYSA-N 1 1 466.753 4.230 1 30 JIEFMO CCCCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1ccc(N)[nH+]c1 ZINC000085630696 560068169 /nfs/dbraw/zinc/06/81/69/560068169.db2.gz ZFJUAQBZCOSHSA-UDWIEESQSA-N 1 1 454.567 4.233 1 30 biogenic,in-vitro JIEFMO COc1ccc(S(=O)(=O)c2ccc([C@H](C#N)N3CC[N@@H+](C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924556 563017311 /nfs/dbraw/zinc/01/73/11/563017311.db2.gz ZZGCDZZIMASOAY-IBVKSMDESA-N 1 1 467.635 4.431 1 30 JIEFMO COc1ccc(S(=O)(=O)c2ccc([C@H](C#N)N3CC[N@H+](C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924556 563017312 /nfs/dbraw/zinc/01/73/12/563017312.db2.gz ZZGCDZZIMASOAY-IBVKSMDESA-N 1 1 467.635 4.431 1 30 JIEFMO COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2N[C@@H]1C[C@H]1c1ccccc1 ZINC000028952925 563087837 /nfs/dbraw/zinc/08/78/37/563087837.db2.gz YSFGCARYACLFDS-WIOPSUGQSA-N 1 1 471.605 4.099 1 30 JIEFMO O=C1C(=Cc2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036269747 563125012 /nfs/dbraw/zinc/12/50/12/563125012.db2.gz LDINXOXSKGHJMD-VYIHTGLHSA-N 1 1 479.576 4.372 1 30 JIEFMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccccc1)[C@]21CN(C)C/C(=C\c2ccccc2)C1=O ZINC000040914827 563155394 /nfs/dbraw/zinc/15/53/94/563155394.db2.gz KASBSYWVGAMOHV-XVAJCURXSA-N 1 1 477.608 4.172 1 30 JIEFMO N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000013685116 562984307 /nfs/dbraw/zinc/98/43/07/562984307.db2.gz OSEWYJWQLIPRDD-LXRCUPKFSA-N 1 1 482.987 4.372 1 30 JIEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2cc(F)cc(F)c2)CC3)c1 ZINC000028649819 563073698 /nfs/dbraw/zinc/07/36/98/563073698.db2.gz SDBPFRZUAXGJJQ-JWJOSLRUSA-N 1 1 480.559 4.247 1 30 JIEFMO CC[N@H+]1CCC[C@@H](Nc2nc(NC(=N)Nc3ccc(Cl)cc3)nc(C(Cl)(Cl)Cl)n2)C1 ZINC000029564743 563107293 /nfs/dbraw/zinc/10/72/93/563107293.db2.gz NLTRLEOJEDMQCI-CYBMUJFWSA-N 1 1 492.242 4.306 1 30 JIEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2cccc3ccccc32)CC1)c1ccc(F)cc1F ZINC000049050775 563200003 /nfs/dbraw/zinc/20/00/03/563200003.db2.gz ZKHDFWRNVQGPQM-MHZLTWQESA-N 1 1 491.542 4.266 1 30 JIEFMO COC[C@@H]1CCC[N@H+]1CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863663 563003447 /nfs/dbraw/zinc/00/34/47/563003447.db2.gz RLNZIWVIDMGNEN-FQEVSTJZSA-N 1 1 494.393 4.189 1 30 JIEFMO CC(C)[N@@H+](C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863657 563003472 /nfs/dbraw/zinc/00/34/72/563003472.db2.gz INNDLQJCKYFJTJ-UHFFFAOYSA-N 1 1 452.356 4.418 1 30 JIEFMO COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000028871095 563084271 /nfs/dbraw/zinc/08/42/71/563084271.db2.gz IUYWJWQTZKZBQI-JXMROGBWSA-N 1 1 463.622 4.161 1 30 JIEFMO C[NH+]1CCN(C2=Nc3ccccc3N(NC(=O)c3cccc(C#N)c3)c3ccc(Cl)cc32)CC1 ZINC000036089357 563122049 /nfs/dbraw/zinc/12/20/49/563122049.db2.gz PXBCEONXVYMBDR-UHFFFAOYSA-N 1 1 470.964 4.334 1 30 JIEFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3cc(C#N)ccc3C2)CC1 ZINC000036351907 563127199 /nfs/dbraw/zinc/12/71/99/563127199.db2.gz GQQWSGJBHQVUSW-HSZRJFAPSA-N 1 1 484.019 4.380 1 30 JIEFMO CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)C[N@H+](C)[C@]21c2ccccc2NC1=O ZINC000040407044 563140277 /nfs/dbraw/zinc/14/02/77/563140277.db2.gz CZBDOCXDZYBOGB-FBXJHNGQSA-N 1 1 463.581 4.148 1 30 JIEFMO CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)C[N@@H+](C)[C@]21c2ccccc2NC1=O ZINC000040407044 563140278 /nfs/dbraw/zinc/14/02/78/563140278.db2.gz CZBDOCXDZYBOGB-FBXJHNGQSA-N 1 1 463.581 4.148 1 30 JIEFMO