smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccccc4Cl)CC3)ccc2o1 ZINC000014955005 526520292 /nfs/dbraw/zinc/52/02/92/526520292.db2.gz VYZNWCZEBFQGPC-NRFANRHFSA-N 0 1 468.981 4.479 10 0 JIAEMN O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccccc4Cl)CC3)ccc2o1 ZINC000014955010 526600703 /nfs/dbraw/zinc/60/07/03/526600703.db2.gz VYZNWCZEBFQGPC-OAQYLSRUSA-N 0 1 468.981 4.479 10 0 JIAEMN COc1ccc(Cl)cc1NC(=O)Cc1ccc(S(=O)(=O)Nc2ncc(CC(C)C)cn2)cc1 ZINC000000607915 562918687 /nfs/dbraw/zinc/91/86/87/562918687.db2.gz LXOXCADHKCVBOZ-UHFFFAOYSA-N 0 1 488.997 4.319 10 0 in-man JIAEMN CCCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(C(=O)OC)c2)C1=O ZINC000035829528 569713086 /nfs/dbraw/zinc/71/30/86/569713086.db2.gz UYSFHWOCDHDNMW-BKUYFWCQSA-N 0 1 494.935 4.063 10 0 JIAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000230138115 570045764 /nfs/dbraw/zinc/04/57/64/570045764.db2.gz DMEJODBZYUEDRQ-BDYUSTAISA-N 0 1 477.555 4.153 10 0 JIAEMN COc1ccc(-n2cc(C(=O)Nc3ccccc3N3CCN(C)CC3)c3ccccc3c2=O)cc1 ZINC000020508885 523327091 /nfs/dbraw/zinc/32/70/91/523327091.db2.gz OOXJATMLBZRKGI-UHFFFAOYSA-N 0 1 468.557 4.003 10 0 JIAEMN Oc1ccc2c(c1)N(CCCCN1CCN(c3cccc(Cl)c3Cl)CC1)[C@@H](O)CC2 ZINC000077291412 569705577 /nfs/dbraw/zinc/70/55/77/569705577.db2.gz CZPAXGIKKRSFRB-QFIPXVFZSA-N 0 1 450.410 4.372 10 0 in-vitro JIAEMN O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000064978776 526350855 /nfs/dbraw/zinc/35/08/55/526350855.db2.gz NMYRQSFRETZZOK-UHFFFAOYSA-N 0 1 498.942 4.026 10 0 JIAEMN O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000064978777 526351121 /nfs/dbraw/zinc/35/11/21/526351121.db2.gz PERUSHNEGDGQLP-UHFFFAOYSA-N 0 1 498.942 4.026 10 0 JIAEMN O=C(NCc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2o1 ZINC000014881696 526700488 /nfs/dbraw/zinc/70/04/88/526700488.db2.gz WIKFSYDGGBVBLU-UHFFFAOYSA-N 0 1 474.513 4.168 10 0 JIAEMN Cn1c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3)cc2n(C)c(=O)c1=O ZINC000033265742 527096832 /nfs/dbraw/zinc/09/68/32/527096832.db2.gz JEWPVEJXZWMSAB-UHFFFAOYSA-N 0 1 493.585 4.128 10 0 JIAEMN C[C@@H](CNC(=O)c1cncs1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000014991235 524729170 /nfs/dbraw/zinc/72/91/70/524729170.db2.gz NLLAEDOLVIAEBF-SFHVURJKSA-N 0 1 471.026 4.316 10 0 JIAEMN COc1cccc(CN(C[C@H](O)c2ccccc2)C[C@@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000036146508 525924039 /nfs/dbraw/zinc/92/40/39/525924039.db2.gz FUVJSQZQGIITOX-ZCYQVOJMSA-N 0 1 460.530 4.153 10 0 JIAEMN COc1ccc(CC[C@H](C)N2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)cc1 ZINC000014542093 555832702 /nfs/dbraw/zinc/83/27/02/555832702.db2.gz FBAAMNGDCOUKEP-NRFANRHFSA-N 0 1 475.637 4.252 10 0 JIAEMN C[C@H](CNC(=O)c1cncs1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000014991237 524472969 /nfs/dbraw/zinc/47/29/69/524472969.db2.gz NLLAEDOLVIAEBF-GOSISDBHSA-N 0 1 471.026 4.316 10 0 JIAEMN COc1ccc(C(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675824 555934991 /nfs/dbraw/zinc/93/49/91/555934991.db2.gz HGJMRUWIJJUCDO-IBGZPJMESA-N 0 1 485.422 4.307 10 0 JIAEMN c1cncc(OC2CCN(Cc3ccc4c(c3)CN(Cc3ccc5c(c3)OCCO5)CCO4)CC2)c1 ZINC000011996359 562958309 /nfs/dbraw/zinc/95/83/09/562958309.db2.gz QAVQZWCEHKZKMB-UHFFFAOYSA-N 0 1 487.600 4.291 10 0 JIAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000035911154 569726392 /nfs/dbraw/zinc/72/63/92/569726392.db2.gz DMEJODBZYUEDRQ-XNMGPUDCSA-N 0 1 477.555 4.153 10 0 JIAEMN COc1ccc(CC[C@@H](C)N2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)cc1 ZINC000014542092 523981298 /nfs/dbraw/zinc/98/12/98/523981298.db2.gz FBAAMNGDCOUKEP-OAQYLSRUSA-N 0 1 475.637 4.252 10 0 JIAEMN COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1C ZINC000012218537 524033851 /nfs/dbraw/zinc/03/38/51/524033851.db2.gz WDMFSXSQMRIAQZ-UHFFFAOYSA-N 0 1 461.587 4.184 10 0 JIAEMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc(Br)cc3)cc2)n1 ZINC000033455661 525697076 /nfs/dbraw/zinc/69/70/76/525697076.db2.gz RHBORBGIXZRFPP-WCIBSUBMSA-N 0 1 473.352 4.000 10 0 JIAEMN Cc1ccc(C(=O)Nc2cnc(N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064978775 526227838 /nfs/dbraw/zinc/22/78/38/526227838.db2.gz CRDIYUXGLGRFCC-UHFFFAOYSA-N 0 1 494.979 4.195 10 0 JIAEMN CCc1noc(C)c1C(=O)NCc1nc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)oc1C ZINC000014990092 522829887 /nfs/dbraw/zinc/82/98/87/522829887.db2.gz NITCBVSXDCJOPS-UHFFFAOYSA-N 0 1 498.536 4.379 10 0 JIAEMN CC[C@H]1CN(CCC(=O)N2CCN(c3cccc(OC)c3)CC2)Cc2ccc(Cl)cc2O1 ZINC000014984285 523275262 /nfs/dbraw/zinc/27/52/62/523275262.db2.gz YOOWTKQZOTUPGH-QFIPXVFZSA-N 0 1 458.002 4.061 10 0 JIAEMN Cc1cccc(C(=O)Nc2cnc(N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)c(C(=O)[O-])c2)c1 ZINC000021716427 524222163 /nfs/dbraw/zinc/22/21/63/524222163.db2.gz YBYAJXGCCYEWHX-UHFFFAOYSA-N 0 1 494.979 4.195 10 0 JIAEMN O=c1c(CO)coc2cc(OCCCN3CCC(c4noc5cc(F)ccc54)CC3)ccc12 ZINC000001893112 194153139 /nfs/dbraw/zinc/15/31/39/194153139.db2.gz ICAXEUYZCLRXKY-UHFFFAOYSA-N 0 1 452.482 4.214 10 0 investigational JIAEMN CSc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1 ZINC000004732441 194394129 /nfs/dbraw/zinc/39/41/29/194394129.db2.gz PWPJSTXQGRXBQZ-NSHDSACASA-N 0 1 455.399 4.269 10 0 JIAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cccc(SC)c3)c21 ZINC000004732227 521155744 /nfs/dbraw/zinc/15/57/44/521155744.db2.gz RGLWCQAHGRPIAR-UHFFFAOYSA-N 0 1 455.399 4.271 10 0 JIAEMN O=C(CCc1nc2cc(F)ccc2[nH]1)NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012218612 526653024 /nfs/dbraw/zinc/65/30/24/526653024.db2.gz LNMMTFZSPZTCGP-VWLOTQADSA-N 0 1 458.537 4.387 10 0 JIAEMN COc1ccccc1/C=C/CN1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 ZINC000011783908 555815227 /nfs/dbraw/zinc/81/52/27/555815227.db2.gz WFASGJSBRKLYIZ-PTGVWUEVSA-N 0 1 490.600 4.347 10 0 JIAEMN COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1ccc(CC(C)C)cc1)CC2 ZINC000020600554 555841735 /nfs/dbraw/zinc/84/17/35/555841735.db2.gz ZXGNGMBLWKYOJO-HXUWFJFHSA-N 0 1 477.605 4.198 10 0 JIAEMN COc1cc(N)c(Br)cc1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000004215067 562932748 /nfs/dbraw/zinc/93/27/48/562932748.db2.gz OVUIZYRVFCENSZ-UHFFFAOYSA-N 0 1 452.780 4.088 10 0 in-man JIAEMN O=C(c1cccs1)N1CCOc2ccc(CN3CCC[C@@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000011841959 562957795 /nfs/dbraw/zinc/95/77/95/562957795.db2.gz JQTQXGWAJMYOQY-OAQYLSRUSA-N 0 1 461.587 4.273 10 0 JIAEMN C[C@]12CC[C@H]3c4cc(Br)c(O)c(Br)c4CC[C@H]3[C@@H]1C[C@@H](O)C21OCCO1 ZINC000022056948 525353750 /nfs/dbraw/zinc/35/37/50/525353750.db2.gz GUKVLVMQIYQXIM-VRFGFUCNSA-N 0 1 488.216 4.487 10 0 in-vitro JIAEMN COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(Cc1ccc(CC(C)C)cc1)CC2 ZINC000020600553 555841618 /nfs/dbraw/zinc/84/16/18/555841618.db2.gz ZXGNGMBLWKYOJO-FQEVSTJZSA-N 0 1 477.605 4.198 10 0 JIAEMN C[C@]12CC[C@@H]3c4cc(Br)c(O)c(Br)c4CC[C@H]3[C@@H]1C[C@@H](O)C21OCCO1 ZINC000022056952 555867246 /nfs/dbraw/zinc/86/72/46/555867246.db2.gz GUKVLVMQIYQXIM-IYFIKPEJSA-N 0 1 488.216 4.487 10 0 in-vitro JIAEMN COC(=O)c1cc(CNC(=O)Cc2ccccc2C)cc(NS(=O)(=O)c2ccccc2Cl)c1 ZINC000012151589 555924525 /nfs/dbraw/zinc/92/45/25/555924525.db2.gz HDSAHPHVBSZFEF-UHFFFAOYSA-N 0 1 486.977 4.095 10 0 JIAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000169677584 569868806 /nfs/dbraw/zinc/86/88/06/569868806.db2.gz DMEJODBZYUEDRQ-AHKZPQOWSA-N 0 1 477.555 4.153 10 0 JIAEMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C\c3c(F)cccc3Cl)cc2)n1 ZINC000033306956 524592329 /nfs/dbraw/zinc/59/23/29/524592329.db2.gz IGZULUWQGUIMMZ-KHPPLWFESA-N 0 1 460.918 4.339 10 0 JIAEMN O=C(Cn1cc(-c2nnc(CN3CCCCC3)o2)c2ccccc21)NCCCc1ccccc1 ZINC000033129339 527363733 /nfs/dbraw/zinc/36/37/33/527363733.db2.gz KUXUHSZBIVNTDI-UHFFFAOYSA-N 0 1 457.578 4.426 10 0 JIAEMN c1[nH]c2ccccc2c1CN1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1 ZINC000020542932 555806280 /nfs/dbraw/zinc/80/62/80/555806280.db2.gz QOXYQLFPFFQIEP-UHFFFAOYSA-N 0 1 467.617 4.275 10 0 JIAEMN Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)c1cccc(C)n1 ZINC000012156468 555928609 /nfs/dbraw/zinc/92/86/09/555928609.db2.gz LBBVFEUSGROHTF-UHFFFAOYSA-N 0 1 480.521 4.223 10 0 JIAEMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000230138119 570045780 /nfs/dbraw/zinc/04/57/80/570045780.db2.gz DMEJODBZYUEDRQ-VPUSJEBWSA-N 0 1 477.555 4.153 10 0 JIAEMN COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1Cl ZINC000004758908 194394995 /nfs/dbraw/zinc/39/49/95/194394995.db2.gz ICCKQAOPQKBDEW-UHFFFAOYSA-N 0 1 485.787 4.211 10 0 JIAEMN CC(=O)Nc1cc2nc(C)n(Cc3ccccc3)c2c(C(=O)N(C)C[C@H]2Cc3ccccc3CN2C)c1 ZINC000020773849 195223416 /nfs/dbraw/zinc/22/34/16/195223416.db2.gz FRMGWKXVEKBWAT-AREMUKBSSA-N 0 1 495.627 4.480 10 0 JIAEMN CC(C)COC[C@H](O)CN(CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1 ZINC000036154834 519757406 /nfs/dbraw/zinc/75/74/06/519757406.db2.gz PKLJKISDZNOXRA-LJQANCHMSA-N 0 1 478.387 4.170 10 0 JIAEMN CSc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000002459296 526139533 /nfs/dbraw/zinc/13/95/33/526139533.db2.gz GBLTXPYTZSHHHY-UHFFFAOYSA-N 0 1 467.410 4.271 10 0 JIAEMN CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1C(=O)c4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 ZINC000065748322 569676628 /nfs/dbraw/zinc/67/66/28/569676628.db2.gz GGINARYJPXPMEJ-HPJZSENPSA-N 0 1 481.633 4.054 10 0 in-vitro JIAEMN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(Br)c(C)c3)c21 ZINC000003662138 194355567 /nfs/dbraw/zinc/35/55/67/194355567.db2.gz BSDYGVBAIFSTIE-UHFFFAOYSA-N 0 1 488.201 4.230 10 0 JIAEMN Cc1ccc(-c2noc(CCCN3CCC(C(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1F ZINC000071862787 569699149 /nfs/dbraw/zinc/69/91/49/569699149.db2.gz ZYUQFSDDWFLANG-UHFFFAOYSA-N 0 1 478.524 4.043 10 0 JIAEMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)n1 ZINC000115621352 569862755 /nfs/dbraw/zinc/86/27/55/569862755.db2.gz COTBDKMEUUNJTI-UHFFFAOYSA-N 0 1 494.360 4.163 10 0 in-vitro JIAEMN Oc1ccc2c(c1)N(CCCCN1CCN(c3cccc(Cl)c3Cl)CC1)[C@H](O)CC2 ZINC000077291414 526353072 /nfs/dbraw/zinc/35/30/72/526353072.db2.gz CZPAXGIKKRSFRB-JOCHJYFZSA-N 0 1 450.410 4.372 10 0 in-vitro JIAEMN COc1ccccc1/C=C/CN1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 ZINC000011783907 555815178 /nfs/dbraw/zinc/81/51/78/555815178.db2.gz WFASGJSBRKLYIZ-BSBODGDASA-N 0 1 490.600 4.347 10 0 JIAEMN O=C(CCN1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)C2CCCC2)CC1 ZINC000034830487 569663772 /nfs/dbraw/zinc/66/37/72/569663772.db2.gz CQIXNCSYCUESEN-VWLOTQADSA-N 0 1 469.626 4.086 10 0 JIAEMN CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OO ZINC000141601765 717152412 /nfs/dbraw/zinc/15/24/12/717152412.db2.gz MFFFQXHDRPVUNX-LJQANCHMSA-O 0 1 456.537 4.149 10 0 JIAEMN CCOCCC[N@@H+](C)C1CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000096399429 130077142 /nfs/dbraw/zinc/07/71/42/130077142.db2.gz NVEHWMNXNWCCQY-UHFFFAOYSA-N 0 1 474.989 4.013 10 0 JIAEMN CN1CCN(CCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)C1=O ZINC000022463214 523902413 /nfs/dbraw/zinc/90/24/13/523902413.db2.gz 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