smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)/C=C\c2ccc(N(C)C(C)C)[nH+]c2)on1 ZINC000606442493 399072033 /nfs/dbraw/zinc/07/20/33/399072033.db2.gz WWLSCZRCDYOPMN-ALCCZGGFSA-N 1 2 301.346 2.819 10 30 DFEELO N#Cc1cnc(C[N@H+]2CC[C@H](C(F)(F)F)C3(CCC3)C2)nc1 ZINC000333130921 268376572 /nfs/dbraw/zinc/37/65/72/268376572.db2.gz AZACKIJSBRXREG-LBPRGKRZSA-N 1 2 310.323 2.903 10 30 DFEELO N#Cc1cnc(C[N@@H+]2CC[C@H](C(F)(F)F)C3(CCC3)C2)nc1 ZINC000333130921 268376573 /nfs/dbraw/zinc/37/65/73/268376573.db2.gz AZACKIJSBRXREG-LBPRGKRZSA-N 1 2 310.323 2.903 10 30 DFEELO C[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000328956209 334767212 /nfs/dbraw/zinc/76/72/12/334767212.db2.gz NNSAPHCUGSILQX-JKJDWNRSSA-N 1 2 315.417 2.678 10 30 DFEELO C[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C(=O)NCc1nccs1 ZINC000328925398 334768831 /nfs/dbraw/zinc/76/88/31/334768831.db2.gz DULMJJURUBEWSZ-VXGBXAGGSA-N 1 2 302.403 2.767 10 30 DFEELO CC(C)[C@H]1CCO[C@H]1C(=O)N[C@@H]1CCO[C@@H](c2c[nH+]cn2C)C1 ZINC000329478523 335981593 /nfs/dbraw/zinc/98/15/93/335981593.db2.gz CJIKPMUDAUUGBL-RRCSTGOVSA-N 1 2 321.421 2.658 10 30 DFEELO O=C(Nc1ccc(-n2cc[nH+]c2)c(Cl)c1)C1(O)CCOCC1 ZINC000330008133 336105388 /nfs/dbraw/zinc/10/53/88/336105388.db2.gz GKGYXAGAAHRXIK-UHFFFAOYSA-N 1 2 321.764 2.655 10 30 DFEELO Cc1ccc(OCC(=[NH2+])NOC(=O)c2ccnc(Cl)c2)cc1 ZINC000004280817 398348594 /nfs/dbraw/zinc/34/85/94/398348594.db2.gz WBCVDIKKIBYZBU-UHFFFAOYSA-N 1 2 319.748 2.551 10 30 DFEELO C=CCN(Cc1[nH+]ccn1Cc1ccc(F)cc1)C(=O)NCC ZINC000096207002 426407150 /nfs/dbraw/zinc/40/71/50/426407150.db2.gz JDAOLAQAJREKOE-UHFFFAOYSA-N 1 2 316.380 2.788 10 30 DFEELO C[NH+](C)C1(C#N)CCN(c2nc(C3CCCC3)ns2)CC1 ZINC000333766816 336209790 /nfs/dbraw/zinc/20/97/90/336209790.db2.gz DPOXESJTMAKIOW-UHFFFAOYSA-N 1 2 305.451 2.620 10 30 DFEELO Cc1ccc(C2=[N+](O)[C@]3(CCCCC3=O)N(O)C2(C)C)cc1 ZINC000225400436 398348311 /nfs/dbraw/zinc/34/83/11/398348311.db2.gz GFCWHYHMLOEEAT-QGZVFWFLSA-N 1 2 303.382 2.509 10 30 DFEELO N#CCC[NH2+]Cc1cc(Br)c2c(c1)OCCCO2 ZINC000036903353 337395141 /nfs/dbraw/zinc/39/51/41/337395141.db2.gz TZQRBEGQYJFNHZ-UHFFFAOYSA-N 1 2 311.179 2.614 10 30 DFEELO CC1=N[C@@H]2CCC3=C(C(=O)c4ccc(N)cc4)C=[NH+]C=CC3C2=N1 ZINC000257353625 427336616 /nfs/dbraw/zinc/33/66/16/427336616.db2.gz SDUUFOKIFWPHKH-QGZVFWFLSA-N 1 2 318.380 2.784 10 30 DFEELO CC1(C)C(c2ccccc2)=[N+](O)[C@@]2(CCCCCC2=O)N1O ZINC000225401126 398348423 /nfs/dbraw/zinc/34/84/23/398348423.db2.gz JSRUKADEMCZMKU-KRWDZBQOSA-N 1 2 303.382 2.590 10 30 DFEELO COC[C@@H](c1ccc(C#N)cc1)[N@H+](C)CC(=O)OC(C)(C)C ZINC000113562448 398739897 /nfs/dbraw/zinc/73/98/97/398739897.db2.gz WQUMKKZGTBTZHO-HNNXBMFYSA-N 1 2 304.390 2.519 10 30 DFEELO COC[C@@H](c1ccc(C#N)cc1)[N@@H+](C)CC(=O)OC(C)(C)C ZINC000113562448 398739899 /nfs/dbraw/zinc/73/98/99/398739899.db2.gz WQUMKKZGTBTZHO-HNNXBMFYSA-N 1 2 304.390 2.519 10 30 DFEELO CC(C)[C@H]1CCO[C@H]1C(=O)N[C@@H]1CCO[C@H](c2c[nH+]cn2C)C1 ZINC000329478522 335981409 /nfs/dbraw/zinc/98/14/09/335981409.db2.gz CJIKPMUDAUUGBL-LUYZLQTOSA-N 1 2 321.421 2.658 10 30 DFEELO CC1(C)C(CNC(=O)N2CCC[C@H]2Cn2cc[nH+]c2)C1(C)C ZINC000330007586 336105292 /nfs/dbraw/zinc/10/52/92/336105292.db2.gz DRQVKTHVMUWMBT-ZDUSSCGKSA-N 1 2 304.438 2.944 10 30 DFEELO Cc1csc(N2CCC(C(=O)NCc3[nH]c[nH+]c3C)CC2)n1 ZINC000330051023 336109452 /nfs/dbraw/zinc/10/94/52/336109452.db2.gz MUNNWXBIMOSPPR-UHFFFAOYSA-N 1 2 319.434 2.856 10 30 DFEELO N#Cc1ccc(C(=O)NCC2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000043975465 398634093 /nfs/dbraw/zinc/63/40/93/398634093.db2.gz LWPJLOJEXOMGAP-UHFFFAOYSA-N 1 2 320.396 2.600 10 30 DFEELO Cn1cc[nH+]c1C[C@H]1CCCN(C(=O)NCC2CCCC2)C1 ZINC000330159258 336119366 /nfs/dbraw/zinc/11/93/66/336119366.db2.gz QKVYKVUPHHYSNB-OAHLLOKOSA-N 1 2 304.438 2.779 10 30 DFEELO N#Cc1ccc(Cn2c3ccccc3[nH+]c2N2CC[C@H](O)C2)cc1 ZINC000095077782 426363135 /nfs/dbraw/zinc/36/31/35/426363135.db2.gz WTZSMBTYLLMEPY-INIZCTEOSA-N 1 2 318.380 2.527 10 30 DFEELO Cc1cccc(C)c1NC(=O)C[N@@H+](C)[C@H]1CCN(C2CC2)C1=O ZINC000330165487 336119751 /nfs/dbraw/zinc/11/97/51/336119751.db2.gz XBEQROYIFGTEAA-HNNXBMFYSA-N 1 2 315.417 2.587 10 30 DFEELO Cc1cccc(C)c1NC(=O)C[N@H+](C)[C@H]1CCN(C2CC2)C1=O ZINC000330165487 336119753 /nfs/dbraw/zinc/11/97/53/336119753.db2.gz XBEQROYIFGTEAA-HNNXBMFYSA-N 1 2 315.417 2.587 10 30 DFEELO N#Cc1cccc(NC(=O)COc2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000003399016 181015201 /nfs/dbraw/zinc/01/52/01/181015201.db2.gz DMEUWIVXSIWBLR-UHFFFAOYSA-N 1 2 318.336 2.761 10 30 DFEELO C#C[C@@H]([NH2+]CC)c1ncc(Br)cc1Br ZINC000133315174 398860752 /nfs/dbraw/zinc/86/07/52/398860752.db2.gz QJXJXVPQCSHZNR-SECBINFHSA-N 1 2 318.012 2.890 10 30 DFEELO N#Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CC[C@H](O)C1 ZINC000095077786 426363278 /nfs/dbraw/zinc/36/32/78/426363278.db2.gz YJKGSKHPDKTNCS-INIZCTEOSA-N 1 2 318.380 2.527 10 30 DFEELO C[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C(=O)N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000328956214 334767207 /nfs/dbraw/zinc/76/72/07/334767207.db2.gz NNSAPHCUGSILQX-QCODTGAPSA-N 1 2 315.417 2.678 10 30 DFEELO O=C(NCC1CCSCC1)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000329939372 336097527 /nfs/dbraw/zinc/09/75/27/336097527.db2.gz FPLJVBCTURAMHO-HNNXBMFYSA-N 1 2 321.446 2.592 10 30 DFEELO O=C(N[C@H]1COc2ccccc21)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000330309880 336146440 /nfs/dbraw/zinc/14/64/40/336146440.db2.gz NBWHWBQIKXBRSE-HNNXBMFYSA-N 1 2 312.373 2.637 10 30 DFEELO O=C(N[C@H]1COc2ccccc21)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000330309880 336146442 /nfs/dbraw/zinc/14/64/42/336146442.db2.gz NBWHWBQIKXBRSE-HNNXBMFYSA-N 1 2 312.373 2.637 10 30 DFEELO CC[N@H+](CC/C(N)=N/O)Cc1cc(F)ccc1Br ZINC000042452709 183272201 /nfs/dbraw/zinc/27/22/01/183272201.db2.gz JKLOFKGWAOSQOJ-UHFFFAOYSA-N 1 2 318.190 2.547 10 30 DFEELO CC[N@@H+](CC/C(N)=N/O)Cc1cc(F)ccc1Br ZINC000042452709 183272204 /nfs/dbraw/zinc/27/22/04/183272204.db2.gz JKLOFKGWAOSQOJ-UHFFFAOYSA-N 1 2 318.190 2.547 10 30 DFEELO N#C[C@@]1(Nc2ccc(Br)cc2)CC[N@@H+](C2CC2)C1 ZINC000061990878 184200156 /nfs/dbraw/zinc/20/01/56/184200156.db2.gz OZNUOILQNOOTOA-AWEZNQCLSA-N 1 2 306.207 2.991 10 30 DFEELO N#C[C@@]1(Nc2ccc(Br)cc2)CC[N@H+](C2CC2)C1 ZINC000061990878 184200157 /nfs/dbraw/zinc/20/01/57/184200157.db2.gz OZNUOILQNOOTOA-AWEZNQCLSA-N 1 2 306.207 2.991 10 30 DFEELO N#Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CC[C@@H](O)C1 ZINC000095077704 426363199 /nfs/dbraw/zinc/36/31/99/426363199.db2.gz YJKGSKHPDKTNCS-MRXNPFEDSA-N 1 2 318.380 2.527 10 30 DFEELO O=C(C[C@@H]1CCCCNC1=O)NCCc1cn2c([nH+]1)CCCC2 ZINC000329257839 335956511 /nfs/dbraw/zinc/95/65/11/335956511.db2.gz YFGBNIAOWZRCNH-ZDUSSCGKSA-N 1 2 318.421 2.865 10 30 DFEELO Cc1noc(C)c1NC(=O)N1CCC[C@H](Cc2[nH+]ccn2C)C1 ZINC000330131953 336116366 /nfs/dbraw/zinc/11/63/66/336116366.db2.gz QBHROLURUMSTIM-CYBMUJFWSA-N 1 2 317.393 2.525 10 30 DFEELO C[N@H+](CC(=O)Nc1cccc(Cl)c1)[C@@H]1CCN(C2CC2)C1=O ZINC000330149542 336118149 /nfs/dbraw/zinc/11/81/49/336118149.db2.gz KFSCKTVGQGZNDV-CQSZACIVSA-N 1 2 321.808 2.623 10 30 DFEELO C[N@@H+](CC(=O)Nc1cccc(Cl)c1)[C@@H]1CCN(C2CC2)C1=O ZINC000330149542 336118151 /nfs/dbraw/zinc/11/81/51/336118151.db2.gz KFSCKTVGQGZNDV-CQSZACIVSA-N 1 2 321.808 2.623 10 30 DFEELO N#Cc1ccccc1C[N@H+]1Cc2ccnn2C[C@@H](OCC2CC2)C1 ZINC000247654410 257117861 /nfs/dbraw/zinc/11/78/61/257117861.db2.gz ONGBSZYSHZFZGP-IBGZPJMESA-N 1 2 322.412 2.566 10 30 DFEELO N#Cc1ccccc1C[N@@H+]1Cc2ccnn2C[C@@H](OCC2CC2)C1 ZINC000247654410 257117862 /nfs/dbraw/zinc/11/78/62/257117862.db2.gz ONGBSZYSHZFZGP-IBGZPJMESA-N 1 2 322.412 2.566 10 30 DFEELO CC1=N[C@H]2CCC3=C(C(=O)c4ccc(N)cc4)C=[NH+]C=CC3C2=N1 ZINC000257353624 256623364 /nfs/dbraw/zinc/62/33/64/256623364.db2.gz SDUUFOKIFWPHKH-KRWDZBQOSA-N 1 2 318.380 2.784 10 30 DFEELO Cc1cccc(NC(=O)C[N@@H+](C)[C@@H]2CCN(C3CC3)C2=O)c1C ZINC000330156421 336118784 /nfs/dbraw/zinc/11/87/84/336118784.db2.gz OSHORIGUHRHEBJ-MRXNPFEDSA-N 1 2 315.417 2.587 10 30 DFEELO Cc1cccc(NC(=O)C[N@H+](C)[C@@H]2CCN(C3CC3)C2=O)c1C ZINC000330156421 336118785 /nfs/dbraw/zinc/11/87/85/336118785.db2.gz OSHORIGUHRHEBJ-MRXNPFEDSA-N 1 2 315.417 2.587 10 30 DFEELO CC(C)(C)OC(=O)N1CC[N@H+](C[C@@H]2CO2)[C@@H](c2ccccc2)C1 ZINC000022113743 182309264 /nfs/dbraw/zinc/30/92/64/182309264.db2.gz GYDXITAYUYSBAY-HZPDHXFCSA-N 1 2 318.417 2.679 10 30 DFEELO CC(C)(C)OC(=O)N1CC[N@@H+](C[C@@H]2CO2)[C@@H](c2ccccc2)C1 ZINC000022113743 182309266 /nfs/dbraw/zinc/30/92/66/182309266.db2.gz GYDXITAYUYSBAY-HZPDHXFCSA-N 1 2 318.417 2.679 10 30 DFEELO O=C(N[C@@H]1CCn2cc[nH+]c2C1)[C@@H]1CC(=O)Nc2ccccc21 ZINC000330307345 336146122 /nfs/dbraw/zinc/14/61/22/336146122.db2.gz LUUNMNGJYMLYQY-DGCLKSJQSA-N 1 2 310.357 2.930 10 30 DFEELO O=C(N[C@H]1CCn2cc[nH+]c2C1)[C@@H]1CC(=O)Nc2ccccc21 ZINC000330307346 336146299 /nfs/dbraw/zinc/14/62/99/336146299.db2.gz LUUNMNGJYMLYQY-WCQYABFASA-N 1 2 310.357 2.930 10 30 DFEELO N#Cc1ccccc1C[N@H+]1Cc2ccnn2C[C@H](OCC2CC2)C1 ZINC000247654414 257118516 /nfs/dbraw/zinc/11/85/16/257118516.db2.gz ONGBSZYSHZFZGP-LJQANCHMSA-N 1 2 322.412 2.566 10 30 DFEELO N#Cc1ccccc1C[N@@H+]1Cc2ccnn2C[C@H](OCC2CC2)C1 ZINC000247654414 257118517 /nfs/dbraw/zinc/11/85/17/257118517.db2.gz ONGBSZYSHZFZGP-LJQANCHMSA-N 1 2 322.412 2.566 10 30 DFEELO Cn1c[nH+]cc1CCC(=O)NCc1nc2c(s1)CCCC2 ZINC000328831110 334758504 /nfs/dbraw/zinc/75/85/04/334758504.db2.gz KWOKIXPWNFVICO-UHFFFAOYSA-N 1 2 304.419 2.845 10 30 DFEELO O=C(NCCC1CCOCC1)N1CCCC[C@@H]1c1[nH]cc[nH+]1 ZINC000329352739 335967458 /nfs/dbraw/zinc/96/74/58/335967458.db2.gz URRCRZKEAYAOPH-CQSZACIVSA-N 1 2 306.410 2.667 10 30 DFEELO C=CCSc1nc2ccccc2n1C[NH+]1CCN(C)CC1 ZINC000022878529 398421619 /nfs/dbraw/zinc/42/16/19/398421619.db2.gz QQSVOKDZDFSKOQ-UHFFFAOYSA-N 1 2 302.447 2.519 10 30 DFEELO N#Cc1cccc(-c2cn(-c3cc[nH+]c4[nH]ccc43)nc2N)c1 ZINC000113132909 398738591 /nfs/dbraw/zinc/73/85/91/398738591.db2.gz RBVJHYPTGOIANP-UHFFFAOYSA-N 1 2 300.325 2.869 10 30 DFEELO COC[C@H](c1ccc(C#N)cc1)[N@H+](C)CC(=O)OC(C)(C)C ZINC000113562445 398739736 /nfs/dbraw/zinc/73/97/36/398739736.db2.gz WQUMKKZGTBTZHO-OAHLLOKOSA-N 1 2 304.390 2.519 10 30 DFEELO COC[C@H](c1ccc(C#N)cc1)[N@@H+](C)CC(=O)OC(C)(C)C ZINC000113562445 398739739 /nfs/dbraw/zinc/73/97/39/398739739.db2.gz WQUMKKZGTBTZHO-OAHLLOKOSA-N 1 2 304.390 2.519 10 30 DFEELO C#C[C@H]([NH2+]C)c1ncc(Br)cc1Br ZINC000133304099 398860731 /nfs/dbraw/zinc/86/07/31/398860731.db2.gz FGNLHKILMGKQLK-QMMMGPOBSA-N 1 2 303.985 2.500 10 30 DFEELO C#C[C@H]([NH2+]CC)c1ncc(Br)cc1Br ZINC000133314964 398860865 /nfs/dbraw/zinc/86/08/65/398860865.db2.gz QJXJXVPQCSHZNR-VIFPVBQESA-N 1 2 318.012 2.890 10 30 DFEELO C=CCNc1[nH+]cnc(Nc2cccc(C(=O)OCC)c2)c1N ZINC000040709115 183120819 /nfs/dbraw/zinc/12/08/19/183120819.db2.gz IBLIFIHMUUZARF-UHFFFAOYSA-N 1 2 313.361 2.577 10 30 DFEELO C=CCNc1nc[nH+]c(Nc2cccc(C(=O)OCC)c2)c1N ZINC000040709115 183120821 /nfs/dbraw/zinc/12/08/21/183120821.db2.gz IBLIFIHMUUZARF-UHFFFAOYSA-N 1 2 313.361 2.577 10 30 DFEELO N#C[C@]1(Nc2ccc(Br)cc2)CC[N@@H+](C2CC2)C1 ZINC000061990879 184200090 /nfs/dbraw/zinc/20/00/90/184200090.db2.gz OZNUOILQNOOTOA-CQSZACIVSA-N 1 2 306.207 2.991 10 30 DFEELO N#C[C@]1(Nc2ccc(Br)cc2)CC[N@H+](C2CC2)C1 ZINC000061990879 184200091 /nfs/dbraw/zinc/20/00/91/184200091.db2.gz OZNUOILQNOOTOA-CQSZACIVSA-N 1 2 306.207 2.991 10 30 DFEELO N#Cc1ccc(C(=O)N2CCc3[nH]c[nH+]c3C23CCCC3)cc1 ZINC000065293169 184323709 /nfs/dbraw/zinc/32/37/09/184323709.db2.gz QBVUROMMSQGPNF-UHFFFAOYSA-N 1 2 306.369 2.749 10 30 DFEELO C[N@H+](CC(=O)Nc1cccc(Cl)c1)[C@H]1CCN(C2CC2)C1=O ZINC000330149541 336118167 /nfs/dbraw/zinc/11/81/67/336118167.db2.gz KFSCKTVGQGZNDV-AWEZNQCLSA-N 1 2 321.808 2.623 10 30 DFEELO C[N@@H+](CC(=O)Nc1cccc(Cl)c1)[C@H]1CCN(C2CC2)C1=O ZINC000330149541 336118169 /nfs/dbraw/zinc/11/81/69/336118169.db2.gz KFSCKTVGQGZNDV-AWEZNQCLSA-N 1 2 321.808 2.623 10 30 DFEELO C[NH+](C)C1(C#N)CCN(C(=O)NCC2(C3CCC3)CCC2)CC1 ZINC000333690471 336208124 /nfs/dbraw/zinc/20/81/24/336208124.db2.gz QIISBKVPDKLGES-UHFFFAOYSA-N 1 2 318.465 2.586 10 30 DFEELO C=CCNc1[nH+]cnc(Nc2ccc(Br)cn2)c1N ZINC000040708965 183120446 /nfs/dbraw/zinc/12/04/46/183120446.db2.gz NTRLVTBUDBVVKB-UHFFFAOYSA-N 1 2 321.182 2.558 10 30 DFEELO N/C(CC[N@H+](Cc1ccccc1Br)C1CC1)=N/O ZINC000042531418 183282252 /nfs/dbraw/zinc/28/22/52/183282252.db2.gz RMVAIOULVJEPHI-UHFFFAOYSA-N 1 2 312.211 2.550 10 30 DFEELO N/C(CC[N@@H+](Cc1ccccc1Br)C1CC1)=N/O ZINC000042531418 183282253 /nfs/dbraw/zinc/28/22/53/183282253.db2.gz RMVAIOULVJEPHI-UHFFFAOYSA-N 1 2 312.211 2.550 10 30 DFEELO C[C@H](NC(=O)C1CCCCC1)C(=O)N1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000329360866 335968223 /nfs/dbraw/zinc/96/82/23/335968223.db2.gz IHSKBTWOBXBUMI-JSGCOSHPSA-N 1 2 318.421 2.999 10 30 DFEELO CN(C)c1ccc(CNC(=O)C[C@@H]2CCCCC(=O)N2)c[nH+]1 ZINC000329852488 336089230 /nfs/dbraw/zinc/08/92/30/336089230.db2.gz UUDDPCMXHJGGQJ-ZDUSSCGKSA-N 1 2 304.394 2.893 10 30 DFEELO C[NH+](C)C1(C#N)CCN(C(=O)N[C@@H]2CC[C@@H]3CCC[C@@H]3C2)CC1 ZINC000330077982 336111684 /nfs/dbraw/zinc/11/16/84/336111684.db2.gz NGSWXOQNFUPPNV-ARFHVFGLSA-N 1 2 318.465 2.789 10 30 DFEELO C[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C(=O)NCC1(CO)CCCC1 ZINC000329017181 335933903 /nfs/dbraw/zinc/93/39/03/335933903.db2.gz GQHQTJOJEKAUHD-HUUCEWRRSA-N 1 2 317.433 2.663 10 30 DFEELO CC1(C)C(CNC(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)C1(C)C ZINC000330007585 336105133 /nfs/dbraw/zinc/10/51/33/336105133.db2.gz DRQVKTHVMUWMBT-CYBMUJFWSA-N 1 2 304.438 2.944 10 30 DFEELO Cc1noc(C)c1NC(=O)N1CCC[C@@H](Cc2[nH+]ccn2C)C1 ZINC000330131954 336116375 /nfs/dbraw/zinc/11/63/75/336116375.db2.gz QBHROLURUMSTIM-ZDUSSCGKSA-N 1 2 317.393 2.525 10 30 DFEELO N#Cc1cccc(C(=O)NCC2CCN(c3cccc[nH+]3)CC2)c1 ZINC000043975470 398633927 /nfs/dbraw/zinc/63/39/27/398633927.db2.gz LIHFUMCFAVGNLU-UHFFFAOYSA-N 1 2 320.396 2.600 10 30 DFEELO N#Cc1cnn(-c2cc[nH+]c3cc(Br)ccc32)c1N ZINC000096836629 398664132 /nfs/dbraw/zinc/66/41/32/398664132.db2.gz PJQSSAYMSYTPMW-UHFFFAOYSA-N 1 2 314.146 2.637 10 30 DFEELO COc1ccc(Cl)cc1C[NH+]1CCN(C(C)(C)C#N)CC1 ZINC000109460762 333307822 /nfs/dbraw/zinc/30/78/22/333307822.db2.gz MFLMUWNTDBNTRO-UHFFFAOYSA-N 1 2 307.825 2.768 10 30 DFEELO C[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000328972741 334770985 /nfs/dbraw/zinc/77/09/85/334770985.db2.gz VMEYNVKBKYGJGQ-MGPQQGTHSA-N 1 2 316.405 2.619 10 30 DFEELO Cn1cc[nH+]c1C[C@@H]1CCCN(C(=O)NCC2CCCC2)C1 ZINC000330159257 336119315 /nfs/dbraw/zinc/11/93/15/336119315.db2.gz QKVYKVUPHHYSNB-HNNXBMFYSA-N 1 2 304.438 2.779 10 30 DFEELO Cc1c[nH]c(-c2ccccc2NC(=O)[C@@H](C)N2CCOCC2)[nH+]1 ZINC000330217733 336125702 /nfs/dbraw/zinc/12/57/02/336125702.db2.gz ITSNBFAKHORIAC-CYBMUJFWSA-N 1 2 314.389 2.694 10 30 DFEELO CC(C)(C)OC(=O)N[C@H](C[NH+]1CCC1)c1ccc(F)c(C#N)c1 ZINC000584644085 337380279 /nfs/dbraw/zinc/38/02/79/337380279.db2.gz RTMQRHLDCMOMEY-OAHLLOKOSA-N 1 2 319.380 2.969 10 30 DFEELO CC(C)(C#N)N1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000109459981 333013576 /nfs/dbraw/zinc/01/35/76/333013576.db2.gz DDORKPDNASLUGK-UHFFFAOYSA-N 1 2 322.250 2.869 10 30 DFEELO CN(C)c1ccc(CNC(=O)C[C@H]2CCCCC(=O)N2)c[nH+]1 ZINC000329852487 336089352 /nfs/dbraw/zinc/08/93/52/336089352.db2.gz UUDDPCMXHJGGQJ-CYBMUJFWSA-N 1 2 304.394 2.893 10 30 DFEELO C[C@H](NC(=O)C1CCCC1)C(=O)N1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000329351427 335967191 /nfs/dbraw/zinc/96/71/91/335967191.db2.gz FJCLGVUYTLMGTD-WCQYABFASA-N 1 2 304.394 2.608 10 30 DFEELO O=C(CC1CCCC1)NCC(=O)N1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000329403929 335972258 /nfs/dbraw/zinc/97/22/58/335972258.db2.gz ZVPGTSKJYSAZOL-CYBMUJFWSA-N 1 2 304.394 2.610 10 30 DFEELO C=CCNc1[nH+]cnc(Nc2ccc(C(=O)OCC)cc2)c1N ZINC000040708952 183120670 /nfs/dbraw/zinc/12/06/70/183120670.db2.gz HPIPKSPTGYILRC-UHFFFAOYSA-N 1 2 313.361 2.577 10 30 DFEELO N#Cc1ccc(Cn2c3ccccc3[nH+]c2N2CC[C@@H](O)C2)cc1 ZINC000095077700 426363878 /nfs/dbraw/zinc/36/38/78/426363878.db2.gz WTZSMBTYLLMEPY-MRXNPFEDSA-N 1 2 318.380 2.527 10 30 DFEELO COc1cc(C=NNC2=[NH+]CCCCC2)cc(OC)c1OC ZINC000606367125 399060178 /nfs/dbraw/zinc/06/01/78/399060178.db2.gz VKMKWDMZWBCLIT-UHFFFAOYSA-N 1 2 305.378 2.608 10 30 DFEELO CC(C)(C)OC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000575447813 430084375 /nfs/dbraw/zinc/08/43/75/430084375.db2.gz BFTGPOIQJWKWKB-HOTGVXAUSA-N 1 2 315.417 2.925 10 30 DFEELO CC(C)(C)OC(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1C#N ZINC000575447813 430084381 /nfs/dbraw/zinc/08/43/81/430084381.db2.gz BFTGPOIQJWKWKB-HOTGVXAUSA-N 1 2 315.417 2.925 10 30 DFEELO Cc1cccc(C)c1NC(=O)C[N@@H+](C)[C@@H]1CCN(C2CC2)C1=O ZINC000330165488 336119832 /nfs/dbraw/zinc/11/98/32/336119832.db2.gz XBEQROYIFGTEAA-OAHLLOKOSA-N 1 2 315.417 2.587 10 30 DFEELO Cc1cccc(C)c1NC(=O)C[N@H+](C)[C@@H]1CCN(C2CC2)C1=O ZINC000330165488 336119833 /nfs/dbraw/zinc/11/98/33/336119833.db2.gz XBEQROYIFGTEAA-OAHLLOKOSA-N 1 2 315.417 2.587 10 30 DFEELO C[NH+](C)C1(C#N)CCN(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)CC1 ZINC000333051745 336197431 /nfs/dbraw/zinc/19/74/31/336197431.db2.gz QNMQUMWPFDHZED-JKSUJKDBSA-N 1 2 318.465 2.585 10 30 DFEELO O=C1c2ccc(O)cc2O/C1=C/c1ccc(-n2cc[nH+]c2)nc1 ZINC000606443961 399071687 /nfs/dbraw/zinc/07/16/87/399071687.db2.gz PPEFDWYNUMYEHX-VIZOYTHASA-N 1 2 305.293 2.589 10 30 DFEELO CC(C)(C)OC(=O)N1CC[N@H+](C[C@H]2CO2)[C@@H](c2ccccc2)C1 ZINC000022113747 278399439 /nfs/dbraw/zinc/39/94/39/278399439.db2.gz GYDXITAYUYSBAY-JKSUJKDBSA-N 1 2 318.417 2.679 10 30 DFEELO CC(C)(C)OC(=O)N1CC[N@@H+](C[C@H]2CO2)[C@@H](c2ccccc2)C1 ZINC000022113747 278399440 /nfs/dbraw/zinc/39/94/40/278399440.db2.gz GYDXITAYUYSBAY-JKSUJKDBSA-N 1 2 318.417 2.679 10 30 DFEELO O=C(NC[C@@H]1CCCCS1)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000329550575 335992955 /nfs/dbraw/zinc/99/29/55/335992955.db2.gz JHTRHUVODMCLEC-GJZGRUSLSA-N 1 2 321.446 2.734 10 30 DFEELO CC(=NNc1nc(C)cc(=O)[nH]1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000606346845 399056550 /nfs/dbraw/zinc/05/65/50/399056550.db2.gz DWXJFTVULDJDOS-UHFFFAOYSA-N 1 2 308.345 2.512 10 30 DFEELO O=C(NCCOC1CCCCC1)N1CCC[C@H]1Cn1cc[nH+]c1 ZINC000330232399 336127664 /nfs/dbraw/zinc/12/76/64/336127664.db2.gz FMPNQJLFSHITLD-HNNXBMFYSA-N 1 2 320.437 2.611 10 30 DFEELO [O-]C(=[NH+]CCOC1CCCCC1)N1CCC[C@H]1Cn1cc[nH+]c1 ZINC000330232399 336127666 /nfs/dbraw/zinc/12/76/66/336127666.db2.gz FMPNQJLFSHITLD-HNNXBMFYSA-N 1 2 320.437 2.611 10 30 DFEELO N#CCCN(C(=O)Cc1cccc2[nH+]ccn21)c1ccccc1 ZINC000584605195 337371411 /nfs/dbraw/zinc/37/14/11/337371411.db2.gz IAVWGJDEGXGHGZ-UHFFFAOYSA-N 1 2 304.353 2.824 10 30 DFEELO C[NH+](C)C1(C#N)CCN(C(=O)N[C@H]2CC23CCCCC3)CC1 ZINC000330097082 336113122 /nfs/dbraw/zinc/11/31/22/336113122.db2.gz YEECOLJMHALBRG-AWEZNQCLSA-N 1 2 304.438 2.543 10 30 DFEELO C[NH+](C)C1(C#N)CCN(C(=O)N[C@@H]2CC23CCCCC3)CC1 ZINC000330097083 336113133 /nfs/dbraw/zinc/11/31/33/336113133.db2.gz YEECOLJMHALBRG-CQSZACIVSA-N 1 2 304.438 2.543 10 30 DFEELO C#C[C@@H]([NH2+]C)c1ncc(Br)cc1Br ZINC000133304283 398860851 /nfs/dbraw/zinc/86/08/51/398860851.db2.gz FGNLHKILMGKQLK-MRVPVSSYSA-N 1 2 303.985 2.500 10 30 DFEELO N/C(=N\O)c1ccc(C[N@@H+]2CCc3sccc3C2)c(F)c1 ZINC000019995026 182175228 /nfs/dbraw/zinc/17/52/28/182175228.db2.gz AHDSKRBIEFBSJX-UHFFFAOYSA-N 1 2 305.378 2.540 10 30 DFEELO N/C(=N\O)c1ccc(C[N@H+]2CCc3sccc3C2)c(F)c1 ZINC000019995026 182175230 /nfs/dbraw/zinc/17/52/30/182175230.db2.gz AHDSKRBIEFBSJX-UHFFFAOYSA-N 1 2 305.378 2.540 10 30 DFEELO NC(COC1CCOCC1)=[NH+]OCc1cccc2ccccc21 ZINC000170634491 399012623 /nfs/dbraw/zinc/01/26/23/399012623.db2.gz LBCMQEVXCVUGRN-UHFFFAOYSA-N 1 2 314.385 2.824 10 30 DFEELO C=CCn1c(CCCCCNC(=O)COC)[nH+]c2ccccc21 ZINC000040211394 183045664 /nfs/dbraw/zinc/04/56/64/183045664.db2.gz QEUCHMGPIMFDGM-UHFFFAOYSA-N 1 2 315.417 2.698 10 30 DFEELO C[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CC(=O)N2)[NH+]1CCOCC1 ZINC000328863439 334761444 /nfs/dbraw/zinc/76/14/44/334761444.db2.gz MHZAEOUWMDMJBB-NWDGAFQWSA-N 1 2 317.389 2.569 10 30 DFEELO CC1(C)C(c2ccccc2)=[N+](O)[C@]2(CCCCCC2=O)N1O ZINC000225401082 398348248 /nfs/dbraw/zinc/34/82/48/398348248.db2.gz JSRUKADEMCZMKU-QGZVFWFLSA-N 1 2 303.382 2.590 10 30 DFEELO C=CCNc1[nH+]cnc(Nc2ccccc2C(=O)OCC)c1N ZINC000040709171 183120784 /nfs/dbraw/zinc/12/07/84/183120784.db2.gz SIBFIFFENLZCMN-UHFFFAOYSA-N 1 2 313.361 2.577 10 30 DFEELO C[NH+](C)C1(C#N)CCN(C(=O)Nc2ccc3ccoc3c2)CC1 ZINC000333585649 336206462 /nfs/dbraw/zinc/20/64/62/336206462.db2.gz WHACKQZKLCIGIY-UHFFFAOYSA-N 1 2 312.373 2.884 10 30 DFEELO Cc1ccc(C2=[N+](O)[C@@]3(CCCCC3=O)N(O)C2(C)C)cc1 ZINC000225400485 398348323 /nfs/dbraw/zinc/34/83/23/398348323.db2.gz GFCWHYHMLOEEAT-KRWDZBQOSA-N 1 2 303.382 2.509 10 30 DFEELO O=C1C(=Nc2cccnc2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000254509849 427222824 /nfs/dbraw/zinc/22/28/24/427222824.db2.gz PKISLHJQYNTEEL-UHFFFAOYSA-N 1 2 320.396 2.992 10 30 DFEELO O=C(N[C@@H]1COc2ccccc21)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000330309881 336146334 /nfs/dbraw/zinc/14/63/34/336146334.db2.gz NBWHWBQIKXBRSE-OAHLLOKOSA-N 1 2 312.373 2.637 10 30 DFEELO O=C(N[C@@H]1COc2ccccc21)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000330309881 336146335 /nfs/dbraw/zinc/14/63/35/336146335.db2.gz NBWHWBQIKXBRSE-OAHLLOKOSA-N 1 2 312.373 2.637 10 30 DFEELO N#Cc1cnc(C[N@H+]2CC[C@@H](C(F)(F)F)C3(CCC3)C2)nc1 ZINC000333130919 268376398 /nfs/dbraw/zinc/37/63/98/268376398.db2.gz AZACKIJSBRXREG-GFCCVEGCSA-N 1 2 310.323 2.903 10 30 DFEELO N#Cc1cnc(C[N@@H+]2CC[C@@H](C(F)(F)F)C3(CCC3)C2)nc1 ZINC000333130919 268376400 /nfs/dbraw/zinc/37/64/00/268376400.db2.gz AZACKIJSBRXREG-GFCCVEGCSA-N 1 2 310.323 2.903 10 30 DFEELO Cc1csc(N2CCC(C(=O)NCCc3[nH]cc[nH+]3)CC2)n1 ZINC000329870583 336091145 /nfs/dbraw/zinc/09/11/45/336091145.db2.gz BTBJITYNWSWTND-UHFFFAOYSA-N 1 2 319.434 2.590 10 30 DFEELO C[NH+](C)C1(C#N)CCN(C(=O)N[C@@H]2CC[C@@H]3CCC[C@H]3C2)CC1 ZINC000330077983 336111623 /nfs/dbraw/zinc/11/16/23/336111623.db2.gz NGSWXOQNFUPPNV-HRCADAONSA-N 1 2 318.465 2.789 10 30 DFEELO [NH2+]=C1NC(=Nc2ccc(Br)cn2)c2ccccc21 ZINC000040802610 183136199 /nfs/dbraw/zinc/13/61/99/183136199.db2.gz ZRAURUZBCLJFGC-UHFFFAOYSA-N 1 2 301.147 2.641 10 30 DFEELO CC[N@H+](CC/C(N)=N/O)Cc1ccc(F)cc1Br ZINC000042452350 183272041 /nfs/dbraw/zinc/27/20/41/183272041.db2.gz MAHUTKKLOIMYQI-UHFFFAOYSA-N 1 2 318.190 2.547 10 30 DFEELO CC[N@@H+](CC/C(N)=N/O)Cc1ccc(F)cc1Br ZINC000042452350 183272042 /nfs/dbraw/zinc/27/20/42/183272042.db2.gz MAHUTKKLOIMYQI-UHFFFAOYSA-N 1 2 318.190 2.547 10 30 DFEELO Cn1c2ccc(NC(=O)C3(O)CCOCC3)cc2[nH+]c1C1CC1 ZINC000330076748 336111633 /nfs/dbraw/zinc/11/16/33/336111633.db2.gz HDADSWHCSGTTLL-UHFFFAOYSA-N 1 2 315.373 2.580 10 30 DFEELO Cc1cccc(NC(=O)C[N@@H+](C)[C@H]2CCN(C3CC3)C2=O)c1C ZINC000330156420 336118847 /nfs/dbraw/zinc/11/88/47/336118847.db2.gz OSHORIGUHRHEBJ-INIZCTEOSA-N 1 2 315.417 2.587 10 30 DFEELO Cc1cccc(NC(=O)C[N@H+](C)[C@H]2CCN(C3CC3)C2=O)c1C ZINC000330156420 336118848 /nfs/dbraw/zinc/11/88/48/336118848.db2.gz OSHORIGUHRHEBJ-INIZCTEOSA-N 1 2 315.417 2.587 10 30 DFEELO Cc1nc([C@H](C)[NH+]=C([O-])N2CCC[C@H]2Cn2cc[nH+]c2)cs1 ZINC000330255125 336130501 /nfs/dbraw/zinc/13/05/01/336130501.db2.gz PMCNDCHPPNXYLN-AAEUAGOBSA-N 1 2 319.434 2.788 10 30 DFEELO