smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2ncc(C#N)c(Nc3ccc(-n4cc[nH+]c4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000013609440 561721859 /nfs/dbraw/zinc/72/18/59/561721859.db2.gz OCOAWZRMFFUFOR-SNAWJCMRSA-N 2 2 501.978 4.754 1 30 KJEFLP C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccc(C(=O)NCC[NH3+])cc2)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577906 561802544 /nfs/dbraw/zinc/80/25/44/561802544.db2.gz JOAOTLAYCFGWGZ-BUGLYGKISA-N 2 2 563.654 4.778 1 30 KJEFLP C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccc(C(=O)NCC[NH3+])cc2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577907 561802517 /nfs/dbraw/zinc/80/25/17/561802517.db2.gz JOAOTLAYCFGWGZ-IJVBRLQXSA-N 2 2 563.654 4.778 1 30 KJEFLP COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2[nH+]ccn2C)c(Cl)c1 ZINC000026825843 561821867 /nfs/dbraw/zinc/82/18/67/561821867.db2.gz WRVROVCNQOIGQN-UHFFFAOYSA-N 2 2 547.059 4.937 1 30 KJEFLP O=C(C[NH+]1CCCC[C@@H]1CCO)Nc1nc2cc3nc(NC(=O)C[N@@H+]4CCCC[C@@H]4CCO)sc3cc2s1 ZINC000027109730 561841221 /nfs/dbraw/zinc/84/12/21/561841221.db2.gz ZZUBVGVQXRTADV-QZTJIDSGSA-N 2 2 560.746 4.556 1 30 KJEFLP O=C(C[NH+]1CCCC[C@@H]1CCO)Nc1nc2cc3nc(NC(=O)C[N@H+]4CCCC[C@@H]4CCO)sc3cc2s1 ZINC000027109730 561841219 /nfs/dbraw/zinc/84/12/19/561841219.db2.gz ZZUBVGVQXRTADV-QZTJIDSGSA-N 2 2 560.746 4.556 1 30 KJEFLP C[C@@H]1CCC[NH+](CC(=O)Nc2nc3cc4nc(NC(=O)C[N@@H+]5CCC[C@@H](C)C5)sc4cc3s2)C1 ZINC000027189123 561843138 /nfs/dbraw/zinc/84/31/38/561843138.db2.gz GHCPSDMAOZHXOZ-HZPDHXFCSA-N 2 2 500.694 4.896 1 30 KJEFLP C[C@@H]1CCC[NH+](CC(=O)Nc2nc3cc4nc(NC(=O)C[N@H+]5CCC[C@@H](C)C5)sc4cc3s2)C1 ZINC000027189123 561843137 /nfs/dbraw/zinc/84/31/37/561843137.db2.gz GHCPSDMAOZHXOZ-HZPDHXFCSA-N 2 2 500.694 4.896 1 30 KJEFLP C[C@@H]1CCC[N@H+](CC(=O)Nc2nc3cc4nc(NC(=O)C[NH+]5CCC[C@H](C)C5)sc4cc3s2)C1 ZINC000027189130 561843151 /nfs/dbraw/zinc/84/31/51/561843151.db2.gz GHCPSDMAOZHXOZ-IYBDPMFKSA-N 2 2 500.694 4.896 1 30 KJEFLP C[C@@H]1CCC[N@@H+](CC(=O)Nc2nc3cc4nc(NC(=O)C[NH+]5CCC[C@H](C)C5)sc4cc3s2)C1 ZINC000027189130 561843149 /nfs/dbraw/zinc/84/31/49/561843149.db2.gz GHCPSDMAOZHXOZ-IYBDPMFKSA-N 2 2 500.694 4.896 1 30 KJEFLP C[C@@H]1CCC[NH+](CC(=O)Nc2nc3cc4nc(NC(=O)C[N@@H+]5CCC[C@H](C)C5)sc4cc3s2)C1 ZINC000027189130 561843148 /nfs/dbraw/zinc/84/31/48/561843148.db2.gz GHCPSDMAOZHXOZ-IYBDPMFKSA-N 2 2 500.694 4.896 1 30 KJEFLP C[C@@H]1CCC[NH+](CC(=O)Nc2nc3cc4nc(NC(=O)C[N@H+]5CCC[C@H](C)C5)sc4cc3s2)C1 ZINC000027189130 561843147 /nfs/dbraw/zinc/84/31/47/561843147.db2.gz GHCPSDMAOZHXOZ-IYBDPMFKSA-N 2 2 500.694 4.896 1 30 KJEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cccc(Br)c3)C2=O)cc1 ZINC000027859445 561886903 /nfs/dbraw/zinc/88/69/03/561886903.db2.gz IOTPEJFSRLIAMG-HHHXNRCGSA-N 2 2 526.438 4.813 1 30 KJEFLP N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(c3cccc(Br)c3)C2=O)cc1 ZINC000027859452 561886876 /nfs/dbraw/zinc/88/68/76/561886876.db2.gz IOTPEJFSRLIAMG-MHZLTWQESA-N 2 2 526.438 4.813 1 30 KJEFLP Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)c(N2CC[NH+](CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028353242 561915740 /nfs/dbraw/zinc/91/57/40/561915740.db2.gz JHAHVLKYSUDAAD-PMERELPUSA-N 2 2 601.633 4.665 1 30 KJEFLP Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)c(N2CC[NH+](CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028353248 561915917 /nfs/dbraw/zinc/91/59/17/561915917.db2.gz JHAHVLKYSUDAAD-SSEXGKCCSA-N 2 2 601.633 4.665 1 30 KJEFLP COc1cc(-c2nn(C3CC[NH+](C4CCOCC4)CC3)c3nc[nH+]c(N)c23)ccc1NC(=O)c1cc2cc(C#N)ccc2n1C ZINC000028564744 561935721 /nfs/dbraw/zinc/93/57/21/561935721.db2.gz BXDOISZIOCCOSD-UHFFFAOYSA-N 2 2 605.703 4.516 1 30 KJEFLP CC[NH+](CC)CCC[C@@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1OCc1cc(Br)ccc1OC ZINC000028572755 561940424 /nfs/dbraw/zinc/94/04/24/561940424.db2.gz CCJUWIYINCXFCD-QGZVFWFLSA-N 2 2 537.474 4.731 1 30 KJEFLP CC[NH+](CC)CCC[C@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1OCc1cc(Br)ccc1OC ZINC000028572757 561940411 /nfs/dbraw/zinc/94/04/11/561940411.db2.gz CCJUWIYINCXFCD-KRWDZBQOSA-N 2 2 537.474 4.731 1 30 KJEFLP CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCCCn2cc[nH+]c2)cc1 ZINC000029130246 562002385 /nfs/dbraw/zinc/00/23/85/562002385.db2.gz NXDUYTJKKDOUSB-UHFFFAOYSA-N 2 2 519.049 4.982 1 30 KJEFLP Cn1c[nH+]cc1[C@@H](OCc1nc(N2CC[NH+](C)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029340221 562015056 /nfs/dbraw/zinc/01/50/56/562015056.db2.gz KFYACKONMAAENB-LJAQVGFWSA-N 2 2 538.055 4.937 1 30 KJEFLP Cn1c[nH+]cc1[C@H](OCc1nc(N2CC[NH+](C)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029340224 562015108 /nfs/dbraw/zinc/01/51/08/562015108.db2.gz KFYACKONMAAENB-GDLZYMKVSA-N 2 2 538.055 4.937 1 30 KJEFLP CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000029551290 562031042 /nfs/dbraw/zinc/03/10/42/562031042.db2.gz HQFUINJGHRJKJL-MUQYBZNMSA-N 2 2 682.891 4.943 1 30 KJEFLP CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000029551290 562031040 /nfs/dbraw/zinc/03/10/40/562031040.db2.gz HQFUINJGHRJKJL-MUQYBZNMSA-N 2 2 682.891 4.943 1 30 KJEFLP CO/N=C/c1cccc([C@@]23C[C@@H]2C[C@H](N(CCCN2CC[NH+](C)CC2)c2[nH]c4cc(F)c(F)cc4[nH+]2)CC3)c1 ZINC000036351717 562059124 /nfs/dbraw/zinc/05/91/24/562059124.db2.gz DCXKBEUXVLUXJH-IMDNPUKISA-N 2 2 536.671 4.776 1 30 KJEFLP C[NH+]1CCN(CCCN(c2[nH]c3cc(F)c(F)cc3[nH+]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351820 562059324 /nfs/dbraw/zinc/05/93/24/562059324.db2.gz WMQCKWJLBLXVCD-QFWOEDSFSA-N 2 2 504.629 4.667 1 30 KJEFLP CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@H]([NH3+])CS)[C@@H](C)CC ZINC000043427259 562648483 /nfs/dbraw/zinc/64/84/83/562648483.db2.gz KQYCYLPWYKLMEZ-BJNPORTCSA-N 2 2 638.985 4.897 1 30 KJEFLP CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@H]([NH3+])CS)[C@H](C)CC ZINC000043427261 562648490 /nfs/dbraw/zinc/64/84/90/562648490.db2.gz KQYCYLPWYKLMEZ-KMMGOQOWSA-N 2 2 638.985 4.897 1 30 KJEFLP CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@@H]([NH3+])CS)[C@@H](C)CC ZINC000043427263 562648478 /nfs/dbraw/zinc/64/84/78/562648478.db2.gz KQYCYLPWYKLMEZ-CUDBEOHFSA-N 2 2 638.985 4.897 1 30 KJEFLP CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@@H]([NH3+])CS)[C@H](C)CC ZINC000043427265 562648493 /nfs/dbraw/zinc/64/84/93/562648493.db2.gz KQYCYLPWYKLMEZ-WJBPYKOESA-N 2 2 638.985 4.897 1 30 KJEFLP C[NH2+]CC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C ZINC000049650118 562667975 /nfs/dbraw/zinc/66/79/75/562667975.db2.gz JGIBSTWPCFLJOB-OHWKKVTOSA-N 2 2 643.740 4.925 1 30 KJEFLP CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCn1cc[nH+]c1 ZINC000049772283 562678543 /nfs/dbraw/zinc/67/85/43/562678543.db2.gz SIFOOMXZROXQAW-FSEITFBQSA-N 2 2 740.950 4.531 1 30 KJEFLP CO/[NH+]=C(\N1CCOCC1)N1CC[NH+](CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1 ZINC000049777297 562679871 /nfs/dbraw/zinc/67/98/71/562679871.db2.gz BCFRMOPBHVUXGY-DCRJOHARSA-N 2 2 674.912 4.627 1 30 KJEFLP CCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C[N@@H+](C)CCc1ccccn1 ZINC000049778052 562680842 /nfs/dbraw/zinc/68/08/42/562680842.db2.gz DVGMHJCTTBZAAP-RHNUXINZSA-N 2 2 695.909 4.528 1 30 KJEFLP CCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C[N@H+](C)CCc1ccccn1 ZINC000049778052 562680841 /nfs/dbraw/zinc/68/08/41/562680841.db2.gz DVGMHJCTTBZAAP-RHNUXINZSA-N 2 2 695.909 4.528 1 30 KJEFLP CCCCCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C[N@@H+](C)CCc1ccccn1 ZINC000049778052 562680840 /nfs/dbraw/zinc/68/08/40/562680840.db2.gz DVGMHJCTTBZAAP-RHNUXINZSA-N 2 2 695.909 4.528 1 30 KJEFLP CCCCCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C[N@H+](C)CCc1ccccn1 ZINC000049778052 562680839 /nfs/dbraw/zinc/68/08/39/562680839.db2.gz DVGMHJCTTBZAAP-RHNUXINZSA-N 2 2 695.909 4.528 1 30 KJEFLP C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)C[NH3+])[C@H](OC(=O)C[NH3+])C(C)(C)[C@@H]1CC3)C(C)C ZINC000049833101 562687467 /nfs/dbraw/zinc/68/74/67/562687467.db2.gz ARVWJZHBZWUNHG-DPQHJISKSA-N 2 2 628.851 4.758 1 30 KJEFLP NC(=[NH2+])Nc1nc(-c2ccc(NCc3ccc(CNc4cccc(-c5csc(NC(N)=[NH2+])n5)c4)cc3)cc2)cs1 ZINC000049917949 562694205 /nfs/dbraw/zinc/69/42/05/562694205.db2.gz FPTDQSIEDYDVSD-UHFFFAOYSA-N 2 2 568.736 4.968 1 30 KJEFLP Clc1cccc(C23NC(=[NH+]c4nc5ccccc5[nH]4)NC2(c2ccccc2)NC(=[NH+]c2nc4ccccc4[nH]2)N3)c1 ZINC000051065577 562695866 /nfs/dbraw/zinc/69/58/66/562695866.db2.gz IOPGGYVGILHEKV-UHFFFAOYSA-N 2 2 559.037 4.859 1 30 KJEFLP Cc1ccc(C(=O)Nc2ccc(CN3CC[NH2+]CC3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000053293906 562697243 /nfs/dbraw/zinc/69/72/43/562697243.db2.gz OMFSRNKSJGOABX-UHFFFAOYSA-N 2 2 517.555 4.719 1 30 KJEFLP Cc1ccc(C#Cc2nc3ccc(NC(=O)N4CCN(c5cccc[nH+]5)CC4)cc3nc2OCC[NH+]2CCCC2)cc1 ZINC000064514038 562706506 /nfs/dbraw/zinc/70/65/06/562706506.db2.gz UYXFAAKCLVJQPA-UHFFFAOYSA-N 2 2 561.690 4.562 1 30 KJEFLP Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=[NH+]/OCCC[NH+]1CCOCC1 ZINC000066074951 562709969 /nfs/dbraw/zinc/70/99/69/562709969.db2.gz PUPXFZQHXRUOTN-WCMJOSRZSA-N 2 2 514.001 4.973 1 30 KJEFLP CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@](CCNC(N)=[NH2+])(Cc3cc[nH+]c(N)c3)CC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627441 565160076 /nfs/dbraw/zinc/16/00/76/565160076.db2.gz SNVQIMOXXWLJIP-ITODGKAWSA-N 2 2 680.891 4.511 1 30 biogenic,in-vitro KJEFLP COc1cc2c(cc1O)[C@H](CC[C@H](O)C[C@H](CC=O)c1cc[nH+]c(N)c1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631093 565163463 /nfs/dbraw/zinc/16/34/63/565163463.db2.gz PMYQYLQHYZOQMB-LVCSTRPZSA-N 2 2 687.878 4.769 1 30 biogenic,in-vitro KJEFLP CC[C@H]1C#C[C@H]2C=C[C@H](c3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)c4cc[nH+]c(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CC[C@H]([NH2+]C[C@H](C)O)C1 ZINC000085631872 565165313 /nfs/dbraw/zinc/16/53/13/565165313.db2.gz CPARMYHGOJTYRC-LMCXBAQJSA-N 2 2 655.860 4.829 1 30 biogenic,in-vitro KJEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)[C@]2(C[C@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095586228 562773901 /nfs/dbraw/zinc/77/39/01/562773901.db2.gz YPJPJVJYEPAABA-QKHZYRMWSA-N 2 2 667.810 4.905 1 30 KJEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)[C@]2(C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095586228 562773900 /nfs/dbraw/zinc/77/39/00/562773900.db2.gz YPJPJVJYEPAABA-QKHZYRMWSA-N 2 2 667.810 4.905 1 30 KJEFLP O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095586228 562773899 /nfs/dbraw/zinc/77/38/99/562773899.db2.gz YPJPJVJYEPAABA-QKHZYRMWSA-N 2 2 667.810 4.905 1 30 KJEFLP O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095586228 562773898 /nfs/dbraw/zinc/77/38/98/562773898.db2.gz YPJPJVJYEPAABA-QKHZYRMWSA-N 2 2 667.810 4.905 1 30 KJEFLP O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095587441 562774298 /nfs/dbraw/zinc/77/42/98/562774298.db2.gz MKAYDZNCHVJHQA-FKJQTBCWSA-N 2 2 712.807 4.814 1 30 KJEFLP O=C(C[C@H]1C[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095587441 562774297 /nfs/dbraw/zinc/77/42/97/562774297.db2.gz MKAYDZNCHVJHQA-FKJQTBCWSA-N 2 2 712.807 4.814 1 30 KJEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C[C@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095587441 562774296 /nfs/dbraw/zinc/77/42/96/562774296.db2.gz MKAYDZNCHVJHQA-FKJQTBCWSA-N 2 2 712.807 4.814 1 30 KJEFLP O=C(C[C@H]1C[C@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095587441 562774295 /nfs/dbraw/zinc/77/42/95/562774295.db2.gz MKAYDZNCHVJHQA-FKJQTBCWSA-N 2 2 712.807 4.814 1 30 KJEFLP COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[N@H+]3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1=O ZINC000095592741 562775984 /nfs/dbraw/zinc/77/59/84/562775984.db2.gz GRNVKQKRRGMSRY-LCXIOLFPSA-N 2 2 697.836 4.914 1 30 KJEFLP COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[N@@H+]3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1=O ZINC000095592741 562775983 /nfs/dbraw/zinc/77/59/83/562775983.db2.gz GRNVKQKRRGMSRY-LCXIOLFPSA-N 2 2 697.836 4.914 1 30 KJEFLP COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[NH+]3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCC[N@H+]3[C@@]23C(=O)Nc2ccccc23)C1=O ZINC000095592741 562775982 /nfs/dbraw/zinc/77/59/82/562775982.db2.gz GRNVKQKRRGMSRY-LCXIOLFPSA-N 2 2 697.836 4.914 1 30 KJEFLP COc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCC[NH+]3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCC[N@@H+]3[C@@]23C(=O)Nc2ccccc23)C1=O ZINC000095592741 562775981 /nfs/dbraw/zinc/77/59/81/562775981.db2.gz GRNVKQKRRGMSRY-LCXIOLFPSA-N 2 2 697.836 4.914 1 30 KJEFLP 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]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2cccs2)C[C@@H](C)C2=[NH+]CCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095606664 562782281 /nfs/dbraw/zinc/78/22/81/562782281.db2.gz OQQFVYBNXYBBJT-FBAQJXCFSA-N 2 2 743.964 4.559 1 30 KJEFLP C[N@H+]1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@]12c1ccccc1N(CN1CC[NH+](C)CC1)C2=O ZINC000096934427 562803887 /nfs/dbraw/zinc/80/38/87/562803887.db2.gz FIPYNUBYUAZTTK-RSMNMKJWSA-N 2 2 560.742 4.986 1 30 KJEFLP C[N@@H+]1C[C@@H](c2ccccc2)[C@@]2(CCC/C(=C\c3ccccc3)C2=O)[C@]12c1ccccc1N(CN1CC[NH+](C)CC1)C2=O ZINC000096934427 562803886 /nfs/dbraw/zinc/80/38/86/562803886.db2.gz FIPYNUBYUAZTTK-RSMNMKJWSA-N 2 2 560.742 4.986 1 30 KJEFLP COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncc(C#N)c2N1CCN(C(=S)Nc2cc[nH+]cc2)CC1 ZINC000100057580 562806484 /nfs/dbraw/zinc/80/64/84/562806484.db2.gz UFHXBIRJFNKOQK-UHFFFAOYSA-N 2 2 545.713 4.504 1 30 KJEFLP CN=C(NC#N)N1CCC(CC[N@@H+]2[C@@H]3CC[C@H]2C[C@@H](n2c(C)[nH+]c4ccccc42)C3)(c2ccccc2)CC1 ZINC000101193574 562809880 /nfs/dbraw/zinc/80/98/80/562809880.db2.gz ATINLGULZVKYSO-UQWUFBTJSA-N 2 2 509.702 4.993 1 30 KJEFLP CN=C(NC#N)N1CCC(CC[N@H+]2[C@@H]3CC[C@H]2C[C@@H](n2c(C)[nH+]c4ccccc42)C3)(c2ccccc2)CC1 ZINC000101193574 562809879 /nfs/dbraw/zinc/80/98/79/562809879.db2.gz ATINLGULZVKYSO-UQWUFBTJSA-N 2 2 509.702 4.993 1 30 KJEFLP O=C1C=C(NCCNc2cc[nH+]c3cc(Cl)ccc23)C(=O)C=C1NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000102249008 562813019 /nfs/dbraw/zinc/81/30/19/562813019.db2.gz IXNWZJXZCKDCPD-UHFFFAOYSA-N 2 2 547.446 4.713 1 30 KJEFLP CN(C)CCNC(=[NH2+])c1ccc2cc(-c3ccc(-c4cc5ccc(C(=[NH2+])NCC[NH+](C)C)cc5[nH]4)cc3)[nH]c2c1 ZINC000143831114 562835335 /nfs/dbraw/zinc/83/53/35/562835335.db2.gz RNZNNFWESBLSTE-UHFFFAOYSA-N 3 2 534.712 4.517 1 30 KJEFLP C[NH+](C)CCNC(=[NH2+])c1ccc2cc(-c3ccc(-c4cc5ccc(C(=[NH2+])NCC[NH+](C)C)cc5[nH]4)cc3)[nH]c2c1 ZINC000143831114 562835334 /nfs/dbraw/zinc/83/53/34/562835334.db2.gz RNZNNFWESBLSTE-UHFFFAOYSA-N 4 2 534.712 4.517 1 30 KJEFLP COc1ccccc1/C=C1\CN(C(=O)[C@@H]2CC[NH+](C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1OC)C[N@@H+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150603147 562847363 /nfs/dbraw/zinc/84/73/63/562847363.db2.gz QJLCTYMBVMACFN-UGYSWYPASA-N 2 2 737.857 4.861 1 30 KJEFLP COc1ccccc1/C=C1\CN(C(=O)[C@@H]2CC[NH+](C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1OC)C[N@H+](C)[C@]21C(=O)Nc2ccccc21 ZINC000150603147 562847362 /nfs/dbraw/zinc/84/73/62/562847362.db2.gz QJLCTYMBVMACFN-UGYSWYPASA-N 2 2 737.857 4.861 1 30 KJEFLP C[NH+]1CC[C@@H](C(=O)N2C/C(=C\c3ccccc3)C(=O)[C@@]3(C2)[C@H](c2ccccc2)C[N@@H+](C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150604183 562847583 /nfs/dbraw/zinc/84/75/83/562847583.db2.gz YYYKXFFODWMENN-GTRCEIMPSA-N 2 2 677.805 4.844 1 30 KJEFLP C[NH+]1CC[C@@H](C(=O)N2C/C(=C\c3ccccc3)C(=O)[C@@]3(C2)[C@H](c2ccccc2)C[N@H+](C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150604183 562847582 /nfs/dbraw/zinc/84/75/82/562847582.db2.gz YYYKXFFODWMENN-GTRCEIMPSA-N 2 2 677.805 4.844 1 30 KJEFLP C[NH+]1C[C@@H](c2ccccc2)[C@@]2(CN(C(=O)[C@@H]3CC[N@H+](C)[C@]34C(=O)Nc3ccccc34)C/C(=C\c3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000150604183 562847581 /nfs/dbraw/zinc/84/75/81/562847581.db2.gz YYYKXFFODWMENN-GTRCEIMPSA-N 2 2 677.805 4.844 1 30 KJEFLP C[NH+]1C[C@@H](c2ccccc2)[C@@]2(CN(C(=O)[C@@H]3CC[N@@H+](C)[C@]34C(=O)Nc3ccccc34)C/C(=C\c3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000150604183 562847580 /nfs/dbraw/zinc/84/75/80/562847580.db2.gz YYYKXFFODWMENN-GTRCEIMPSA-N 2 2 677.805 4.844 1 30 KJEFLP CC[NH+](CC)CCNC(=O)C(C)(C)/N=C/[C@@H](C=[NH2+])c1ccn2c(c1)[nH+]cc2-c1cccc(NC(=O)NCC(F)(F)F)c1 ZINC000169704617 562869063 /nfs/dbraw/zinc/86/90/63/562869063.db2.gz TXTUOAIWPPOHGN-SLFDZJBGSA-N 3 2 586.663 4.726 1 30 KJEFLP CC[NH+](CC)CCNC(=O)C(C)(C)/N=C/[C@H](C=[NH2+])c1ccn2c(c1)[nH+]cc2-c1cccc(NC(=O)NCC(F)(F)F)c1 ZINC000169704618 562869060 /nfs/dbraw/zinc/86/90/60/562869060.db2.gz TXTUOAIWPPOHGN-BMUJGTCYSA-N 3 2 586.663 4.726 1 30 KJEFLP COc1cc(/C=C2\CC/C(=C\c3ccc(OCCC[NH+]4CCOCC4)c(OC)c3)C2=O)ccc1OCCC[NH+]1CCOCC1 ZINC000206999483 562876605 /nfs/dbraw/zinc/87/66/05/562876605.db2.gz OEYSZZNPINYVIU-HCTXVGCHSA-N 2 2 606.760 4.736 1 30 KJEFLP O=C1/C(=C/c2ccc(O)c(C[NH+]3CCCCC3)c2)C[NH2+]C/C1=C\c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000653710293 562908148 /nfs/dbraw/zinc/90/81/48/562908148.db2.gz PDCVMFAYHATVLP-RYQLWAFASA-N 3 2 501.671 4.709 1 30 KJEFLP COc1cc(/C=C2\CCC/C(=C\c3ccc(OCCC[NH+]4CCN(C)CC4)c(OC)c3)C2=O)ccc1OCCCN1CC[NH+](C)CC1 ZINC000653754321 562910824 /nfs/dbraw/zinc/91/08/24/562910824.db2.gz OIEYSKKXMPMKJQ-RPZUVYPISA-N 2 2 646.873 4.956 1 30 KJEFLP COc1cc(/C=C2\CCC/C(=C\c3ccc(OCCCN4CC[NH+](C)CC4)c(OC)c3)C2=O)ccc1OCCCN1CC[NH+](C)CC1 ZINC000653754321 562910823 /nfs/dbraw/zinc/91/08/23/562910823.db2.gz OIEYSKKXMPMKJQ-RPZUVYPISA-N 2 2 646.873 4.956 1 30 KJEFLP C[NH+](C)Cc1cc(/C=C2\CCC/C(=C\c3cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c3)C2=O)cc(C[NH+](C)C)c1O ZINC000653810101 562913821 /nfs/dbraw/zinc/91/38/21/562913821.db2.gz WKSPONQGDVBMBL-DWGHPKEWSA-N 4 2 534.745 4.564 1 30 KJEFLP