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@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1NC(=O)N1CCN(C)C(=O)C1 ZINC000159966496 436867157 /nfs/dbraw/zinc/86/71/57/436867157.db2.gz GVRGHNHWOGDCAA-HOCLYGCPSA-N 1 1 330.432 0.991 50 70 ECIAMO Cc1cc(=O)cc(C(=O)N2CCC3(CC2)C(=O)NCCC[N@H+]3C)o1 ZINC000217197476 241241917 /nfs/dbraw/zinc/24/19/17/241241917.db2.gz RLDLPQXGMQGWBU-UHFFFAOYSA-N 1 1 333.388 0.375 50 70 ECIAMO Cc1cc(=O)cc(C(=O)N2CCC3(CC2)C(=O)NCCC[N@@H+]3C)o1 ZINC000217197476 241241923 /nfs/dbraw/zinc/24/19/23/241241923.db2.gz RLDLPQXGMQGWBU-UHFFFAOYSA-N 1 1 333.388 0.375 50 70 ECIAMO Cc1cc2c(cc1CN1CCN(C3CC[NH2+]CC3)C[C@@H](O)C1)OCO2 ZINC000217572227 241261025 /nfs/dbraw/zinc/26/10/25/241261025.db2.gz NESCAIMGIDMNTP-KRWDZBQOSA-N 1 1 347.459 0.954 50 70 ECIAMO CC[N@H+]1CCC[C@@H]1CNC(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O ZINC000218228141 535560841 /nfs/dbraw/zinc/56/08/41/535560841.db2.gz KXUWXNISRTYLFX-OCCSQVGLSA-N 1 1 348.403 0.691 50 70 ECIAMO Cc1cc(C(F)(F)F)nn1CCNC(=O)CCN1CC[NH+](C)CC1 ZINC000218247646 545920557 /nfs/dbraw/zinc/92/05/57/545920557.db2.gz SLRAHTGZAXIHSK-UHFFFAOYSA-N 1 1 347.385 0.964 50 70 ECIAMO Cc1noc2ncnc(N3CC[N@@H+](Cc4cncn4C)C[C@@H](O)C3)c12 ZINC000216916881 241222401 /nfs/dbraw/zinc/22/24/01/241222401.db2.gz XGQITRWAPYIRCZ-CYBMUJFWSA-N 1 1 343.391 0.343 50 70 ECIAMO Cc1noc2ncnc(N3CC[N@H+](Cc4cncn4C)C[C@@H](O)C3)c12 ZINC000216916881 241222410 /nfs/dbraw/zinc/22/24/10/241222410.db2.gz XGQITRWAPYIRCZ-CYBMUJFWSA-N 1 1 343.391 0.343 50 70 ECIAMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN2CC(=O)NC2=O)cc1 ZINC000217142469 241238451 /nfs/dbraw/zinc/23/84/51/241238451.db2.gz XVXZLRHAUSDMOX-UHFFFAOYSA-N 1 1 327.344 0.349 50 70 ECIAMO CN1CC[N@@H+](C)[C@@H](CC(=O)N2CCC(Oc3ncccn3)CC2)C1 ZINC000216993580 241228797 /nfs/dbraw/zinc/22/87/97/241228797.db2.gz JRLJCNYTTLQHME-AWEZNQCLSA-N 1 1 333.436 0.482 50 70 ECIAMO CN1CC[N@H+](C)C[C@@H]1CC(=O)N1CCC(Oc2ncccn2)CC1 ZINC000216993580 241228804 /nfs/dbraw/zinc/22/88/04/241228804.db2.gz JRLJCNYTTLQHME-AWEZNQCLSA-N 1 1 333.436 0.482 50 70 ECIAMO CN1CC[N@@H+](C)C[C@@H]1CC(=O)N1CCC(Oc2ncccn2)CC1 ZINC000216993580 241228812 /nfs/dbraw/zinc/22/88/12/241228812.db2.gz JRLJCNYTTLQHME-AWEZNQCLSA-N 1 1 333.436 0.482 50 70 ECIAMO Cn1nnnc1SCCNC(=O)C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000218385662 241318945 /nfs/dbraw/zinc/31/89/45/241318945.db2.gz KOSHWNFWNDWMJP-CQSZACIVSA-N 1 1 346.460 0.908 50 70 ECIAMO Nc1ccnc(N2CC[N@H+](Cc3cncn3C3CC3)C[C@@H](O)C2)n1 ZINC000216952947 241227125 /nfs/dbraw/zinc/22/71/25/241227125.db2.gz YGUWFGPPFXSJLM-CQSZACIVSA-N 1 1 329.408 0.273 50 70 ECIAMO Nc1ccnc(N2CC[N@@H+](Cc3cncn3C3CC3)C[C@@H](O)C2)n1 ZINC000216952947 241227131 /nfs/dbraw/zinc/22/71/31/241227131.db2.gz YGUWFGPPFXSJLM-CQSZACIVSA-N 1 1 329.408 0.273 50 70 ECIAMO COCCCCN1CCN(c2cc(C3CC([NH3+])C3)nc(N)n2)CC1 ZINC000218240458 241307087 /nfs/dbraw/zinc/30/70/87/241307087.db2.gz WYUOWGQEUVWUQM-UHFFFAOYSA-N 1 1 334.468 0.812 50 70 ECIAMO Cc1[nH+]ccn1CCC(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C ZINC000217163013 241239417 /nfs/dbraw/zinc/23/94/17/241239417.db2.gz QGCPZLWVKITWTG-UHFFFAOYSA-N 1 1 333.392 0.467 50 70 ECIAMO COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000218483652 241326518 /nfs/dbraw/zinc/32/65/18/241326518.db2.gz JIPHVANFSNTNBE-AWEZNQCLSA-N 1 1 346.387 0.284 50 70 ECIAMO O=C(C[N@H+]1CCC[C@@H](O)C1)N1CCN(CCc2ccccc2)C(=O)C1 ZINC000218543706 241330046 /nfs/dbraw/zinc/33/00/46/241330046.db2.gz VAIPRAUJXWKZAH-QGZVFWFLSA-N 1 1 345.443 0.357 50 70 ECIAMO O=C(C[N@@H+]1CCC[C@@H](O)C1)N1CCN(CCc2ccccc2)C(=O)C1 ZINC000218543706 241330052 /nfs/dbraw/zinc/33/00/52/241330052.db2.gz VAIPRAUJXWKZAH-QGZVFWFLSA-N 1 1 345.443 0.357 50 70 ECIAMO C[C@@H](O)[C@H]([NH3+])C(=O)N1CCc2nc(-c3cccc(CO)c3)[nH]c2C1 ZINC000218226955 241307606 /nfs/dbraw/zinc/30/76/06/241307606.db2.gz FOXHZHASZJVKFA-BMIGLBTASA-N 1 1 330.388 0.162 50 70 ECIAMO Cc1ccc(NCCCNC(=O)Cn2cc(C)c(=O)[nH]c2=O)[nH+]c1 ZINC000218569297 241333594 /nfs/dbraw/zinc/33/35/94/241333594.db2.gz GLJCJYINLJJHIM-UHFFFAOYSA-N 1 1 331.376 0.167 50 70 ECIAMO CSc1ncccc1C(=O)N1C[C@H](O)[C@@H](N2CC[NH+](C)CC2)C1 ZINC000218660027 241337168 /nfs/dbraw/zinc/33/71/68/241337168.db2.gz MORWFCNFECWUNY-KBPBESRZSA-N 1 1 336.461 0.236 50 70 ECIAMO O=C(N1CCn2nc(CO)cc2C1)C1([NH+]2CCOCC2)CCCCC1 ZINC000217152954 241239340 /nfs/dbraw/zinc/23/93/40/241239340.db2.gz NJNHNWBDMSUAIS-UHFFFAOYSA-N 1 1 348.447 0.753 50 70 ECIAMO Cc1[nH+]cn(CCNC(=O)CCN(C)[C@H]2CCS(=O)(=O)C2)c1C ZINC000217336011 241243910 /nfs/dbraw/zinc/24/39/10/241243910.db2.gz BJOGUAGINZRSKA-AWEZNQCLSA-N 1 1 342.465 0.125 50 70 ECIAMO O=C(C[N@H+]1CCC[C@H](O)C1)NCCc1nc(Cc2ccccc2)no1 ZINC000218264525 241309803 /nfs/dbraw/zinc/30/98/03/241309803.db2.gz MPYXUVAGWIBHSY-HNNXBMFYSA-N 1 1 344.415 0.776 50 70 ECIAMO O=C(C[N@@H+]1CCC[C@H](O)C1)NCCc1nc(Cc2ccccc2)no1 ZINC000218264525 241309809 /nfs/dbraw/zinc/30/98/09/241309809.db2.gz MPYXUVAGWIBHSY-HNNXBMFYSA-N 1 1 344.415 0.776 50 70 ECIAMO CSCc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)o1 ZINC000218583091 241332570 /nfs/dbraw/zinc/33/25/70/241332570.db2.gz ZUPYBERFFXSLQM-KBPBESRZSA-N 1 1 339.461 0.575 50 70 ECIAMO Cc1ncsc1CCNC(=O)CC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000217199974 241240413 /nfs/dbraw/zinc/24/04/13/241240413.db2.gz MMGPXWVIOLMUDK-GFCCVEGCSA-N 1 1 345.490 0.619 50 70 ECIAMO Cc1ncsc1CCNC(=O)CC[N@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000217199974 241240422 /nfs/dbraw/zinc/24/04/22/241240422.db2.gz MMGPXWVIOLMUDK-GFCCVEGCSA-N 1 1 345.490 0.619 50 70 ECIAMO Cc1[nH+]ccn1CC[C@H]1CCCCN1C(=O)CN1CCNC(=O)C1 ZINC000218049218 241294607 /nfs/dbraw/zinc/29/46/07/241294607.db2.gz KQTYFETYOSLGCX-OAHLLOKOSA-N 1 1 333.436 0.395 50 70 ECIAMO Cc1n[nH]c(C(=O)N[C@@H]2COCC[C@@H]2OCC[NH+](C)C)c1Cl ZINC000218306801 241313687 /nfs/dbraw/zinc/31/36/87/241313687.db2.gz PTBMXHNUCSJFQG-MNOVXSKESA-N 1 1 330.816 0.837 50 70 ECIAMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)CNS(=O)(=O)c2cccs2)C1 ZINC000161282999 436887653 /nfs/dbraw/zinc/88/76/53/436887653.db2.gz SLQGURQMKZZOKB-NEPJUHHUSA-N 1 1 345.490 0.871 50 70 ECIAMO COCc1nc(NCCN2CCC(O)CC2)cc(C2CC([NH3+])C2)n1 ZINC000218123829 241300689 /nfs/dbraw/zinc/30/06/89/241300689.db2.gz FYXAAZUKSSSYCE-UHFFFAOYSA-N 1 1 335.452 0.696 50 70 ECIAMO Cn1cc(N2CCN(C(=O)[C@H]3Cc4ccccc4C[NH2+]3)CC2=O)cn1 ZINC000161024039 436882635 /nfs/dbraw/zinc/88/26/35/436882635.db2.gz QYZZDILTBVOAHB-MRXNPFEDSA-N 1 1 339.399 0.310 50 70 ECIAMO Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)N[C@@H]1C[C@@H]2OCC[C@H]12 ZINC000217004618 241229318 /nfs/dbraw/zinc/22/93/18/241229318.db2.gz REZKJDMOGZVJPQ-YUELXQCFSA-N 1 1 331.420 0.444 50 70 ECIAMO C[NH+]1CCN(CC[C@@H]2CCCCN2C(=O)c2c[nH]c(=O)cn2)CC1 ZINC000217989741 545920642 /nfs/dbraw/zinc/92/06/42/545920642.db2.gz CQAYCPHGLXAPCP-AWEZNQCLSA-N 1 1 333.436 0.814 50 70 ECIAMO Nc1ncccc1C[N@H+]1CCN(c2ncnc3nc[nH]c32)C[C@@H](O)C1 ZINC000217046766 241233964 /nfs/dbraw/zinc/23/39/64/241233964.db2.gz HQUHZHQSEKCDEH-LBPRGKRZSA-N 1 1 340.391 0.013 50 70 ECIAMO Cn1nnnc1SCCNC(=O)C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000218385719 241319950 /nfs/dbraw/zinc/31/99/50/241319950.db2.gz KOSHWNFWNDWMJP-AWEZNQCLSA-N 1 1 346.460 0.908 50 70 ECIAMO Cn1cc(N2CCN(C(=O)[C@@H]3Cc4ccccc4C[NH2+]3)CC2=O)cn1 ZINC000161023919 436882665 /nfs/dbraw/zinc/88/26/65/436882665.db2.gz QYZZDILTBVOAHB-INIZCTEOSA-N 1 1 339.399 0.310 50 70 ECIAMO O=C(CC[N@H+]1CCn2nc(CO)cc2C1)Nc1nnc(C2CC2)s1 ZINC000217171810 241239603 /nfs/dbraw/zinc/23/96/03/241239603.db2.gz DALFQTPBEBLNAW-UHFFFAOYSA-N 1 1 348.432 0.949 50 70 ECIAMO O=C(CC[N@@H+]1CCn2nc(CO)cc2C1)Nc1nnc(C2CC2)s1 ZINC000217171810 241239605 /nfs/dbraw/zinc/23/96/05/241239605.db2.gz DALFQTPBEBLNAW-UHFFFAOYSA-N 1 1 348.432 0.949 50 70 ECIAMO CNc1ccnc(N2CC[N@H+](Cc3cccnc3N)C[C@@H](O)C2)n1 ZINC000216927485 241225808 /nfs/dbraw/zinc/22/58/08/241225808.db2.gz FAFAZWZMOGCTAI-CYBMUJFWSA-N 1 1 329.408 0.179 50 70 ECIAMO CNc1ccnc(N2CC[N@@H+](Cc3cccnc3N)C[C@@H](O)C2)n1 ZINC000216927485 241225817 /nfs/dbraw/zinc/22/58/17/241225817.db2.gz FAFAZWZMOGCTAI-CYBMUJFWSA-N 1 1 329.408 0.179 50 70 ECIAMO CCc1[nH+]ccn1CCC(=O)N1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217697956 241269331 /nfs/dbraw/zinc/26/93/31/241269331.db2.gz YVGDOCQBBOLOFP-AWEZNQCLSA-N 1 1 333.392 0.100 50 70 ECIAMO C[N@H+]1CCC[C@H](C(=O)N2CCN(c3ccc4nccn4n3)CC2)C1 ZINC000217029786 241233951 /nfs/dbraw/zinc/23/39/51/241233951.db2.gz XIGUWKAQDOIHRP-AWEZNQCLSA-N 1 1 328.420 0.720 50 70 ECIAMO CN1CCC([N@@H+]2CCC[C@H]2C(=O)NCc2cnc3cnccn23)CC1 ZINC000218622240 536340418 /nfs/dbraw/zinc/34/04/18/536340418.db2.gz MHXLABLOLQHMMI-INIZCTEOSA-N 1 1 342.447 0.904 50 70 ECIAMO CN1CCC([N@H+]2CCC[C@H]2C(=O)NCc2cnc3cnccn23)CC1 ZINC000218622240 536340422 /nfs/dbraw/zinc/34/04/22/536340422.db2.gz MHXLABLOLQHMMI-INIZCTEOSA-N 1 1 342.447 0.904 50 70 ECIAMO O[C@H]1CN(c2nnnn2-c2ccccc2)CC[N@H+](Cc2ccco2)C1 ZINC000217087429 241235530 /nfs/dbraw/zinc/23/55/30/241235530.db2.gz RQBBHHUUEQPHJD-OAHLLOKOSA-N 1 1 340.387 0.938 50 70 ECIAMO O[C@H]1CN(c2nnnn2-c2ccccc2)CC[N@@H+](Cc2ccco2)C1 ZINC000217087429 241235534 /nfs/dbraw/zinc/23/55/34/241235534.db2.gz RQBBHHUUEQPHJD-OAHLLOKOSA-N 1 1 340.387 0.938 50 70 ECIAMO Cc1n[nH]cc1CN(C)C(=O)CC[N@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000218301991 241312439 /nfs/dbraw/zinc/31/24/39/241312439.db2.gz VMLLCGFDQNEGIT-ZDUSSCGKSA-N 1 1 328.438 0.186 50 70 ECIAMO Cc1n[nH]cc1CN(C)C(=O)CC[N@@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000218301991 241312444 /nfs/dbraw/zinc/31/24/44/241312444.db2.gz VMLLCGFDQNEGIT-ZDUSSCGKSA-N 1 1 328.438 0.186 50 70 ECIAMO C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)Cc1[nH]nc2ccccc21 ZINC000218617734 241335511 /nfs/dbraw/zinc/33/55/11/241335511.db2.gz BDQAKXLNIIVPBH-SJORKVTESA-N 1 1 346.431 0.957 50 70 ECIAMO CCc1[nH+]ccn1CCC(=O)N1CCN(c2nccc(OC)n2)CC1 ZINC000217392508 241246202 /nfs/dbraw/zinc/24/62/02/241246202.db2.gz HEOLJTGOFGJSMB-UHFFFAOYSA-N 1 1 344.419 0.983 50 70 ECIAMO C[NH+]1CCN(CC[C@H]2CCCCN2C(=O)c2c[nH]c(=O)cn2)CC1 ZINC000217989820 241290332 /nfs/dbraw/zinc/29/03/32/241290332.db2.gz CQAYCPHGLXAPCP-CQSZACIVSA-N 1 1 333.436 0.814 50 70 ECIAMO C[N@H+](CC(=O)N1CCn2nc(CO)cc2C1)Cc1ccc(F)cc1 ZINC000217130925 241237037 /nfs/dbraw/zinc/23/70/37/241237037.db2.gz GXRNQCAGJUFICI-UHFFFAOYSA-N 1 1 332.379 0.989 50 70 ECIAMO C[N@@H+](CC(=O)N1CCn2nc(CO)cc2C1)Cc1ccc(F)cc1 ZINC000217130925 241237053 /nfs/dbraw/zinc/23/70/53/241237053.db2.gz GXRNQCAGJUFICI-UHFFFAOYSA-N 1 1 332.379 0.989 50 70 ECIAMO Cc1cc(NC(=O)CN2CC[N@H+](C3CCOCC3)C[C@@H](O)C2)no1 ZINC000217576607 241260917 /nfs/dbraw/zinc/26/09/17/241260917.db2.gz JXKVCJVHBMUCOT-AWEZNQCLSA-N 1 1 338.408 0.079 50 70 ECIAMO O[C@H]1CN(Cc2cnn3cccnc23)CC[N@H+](C2CCOCC2)C1 ZINC000217815913 241277023 /nfs/dbraw/zinc/27/70/23/241277023.db2.gz BCDHWDLOGKFHNT-INIZCTEOSA-N 1 1 331.420 0.387 50 70 ECIAMO CN1CC[N@@H+](C)[C@@H](CC(=O)N2CCN(Cc3cccc(O)c3)CC2)C1 ZINC000216938679 241226080 /nfs/dbraw/zinc/22/60/80/241226080.db2.gz AJAZHZGXLZCRGU-KRWDZBQOSA-N 1 1 346.475 0.672 50 70 ECIAMO CN1CC[N@H+](C)C[C@@H]1CC(=O)N1CCN(Cc2cccc(O)c2)CC1 ZINC000216938679 241226087 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