smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H]([NH2+]Cc1ccccc1)C(=O)NO ZINC000026500168 563029077 /nfs/dbraw/zinc/02/90/77/563029077.db2.gz WQRBQJFIYOYEEB-DUXKGJEZSA-N 1 2 456.543 2.108 1 30 JEEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOCC(N)=O)c2)CC1 ZINC000028641972 563072676 /nfs/dbraw/zinc/07/26/76/563072676.db2.gz RJFVEFUCGKXISK-UHFFFAOYSA-N 1 2 461.591 2.310 1 30 JEEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCC(N)=O)c4)n[nH]c2-3)CC1 ZINC000028641972 563072677 /nfs/dbraw/zinc/07/26/77/563072677.db2.gz RJFVEFUCGKXISK-UHFFFAOYSA-N 1 2 461.591 2.310 1 30 JEEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCC(N)=O)c4)n[nH]c2-3)CC1 ZINC000028641972 563072678 /nfs/dbraw/zinc/07/26/78/563072678.db2.gz RJFVEFUCGKXISK-UHFFFAOYSA-N 1 2 461.591 2.310 1 30 JEEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOCC(N)=O)c2)CC1 ZINC000028641972 563072679 /nfs/dbraw/zinc/07/26/79/563072679.db2.gz RJFVEFUCGKXISK-UHFFFAOYSA-N 1 2 461.591 2.310 1 30 JEEFLO Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=[NH+]/N1CCN(CCO)CC1 ZINC000040379779 563137406 /nfs/dbraw/zinc/13/74/06/563137406.db2.gz QHAHIGAQWUSAND-FJEPWZHXSA-N 1 2 489.559 2.283 1 30 JEEFLO C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000013644624 562980625 /nfs/dbraw/zinc/98/06/25/562980625.db2.gz JNJBXYHGNTUTTK-FQEVSTJZSA-N 1 2 465.583 2.224 1 30 JEEFLO CN(c1nc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cs1)N1CC[NH+](C)CC1 ZINC000013676387 562983437 /nfs/dbraw/zinc/98/34/37/562983437.db2.gz MMUIAKYOGHHOQR-UHFFFAOYSA-N 1 2 495.653 2.481 1 30 JEEFLO C#CC[N@H+]1C[C@@H](NC(=O)c2ccc(Cn3c4ccccc4nc3C(C)C)cc2)[C@@H](C(=O)NO)C1 ZINC000029038042 563090655 /nfs/dbraw/zinc/09/06/55/563090655.db2.gz BYIUYAJXVDVGFA-RBBKRZOGSA-N 1 2 459.550 2.377 1 30 JEEFLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ccc(Cn3c4ccccc4nc3C(C)C)cc2)[C@@H](C(=O)NO)C1 ZINC000029038042 563090657 /nfs/dbraw/zinc/09/06/57/563090657.db2.gz BYIUYAJXVDVGFA-RBBKRZOGSA-N 1 2 459.550 2.377 1 30 JEEFLO CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccc(OC)cc3)CC2)cc1 ZINC000013586047 562976459 /nfs/dbraw/zinc/97/64/59/562976459.db2.gz QFAMXNMLWJDJPV-UHFFFAOYSA-N 1 2 472.563 2.411 1 30 JEEFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)Cc2ccccn2)c1 ZINC000014952257 563007236 /nfs/dbraw/zinc/00/72/36/563007236.db2.gz MRIVPRZNMCCALI-UHFFFAOYSA-N 1 2 490.593 2.318 1 30 JEEFLO Cn1cnc(C(=O)N(CC(=O)OC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815934 563079494 /nfs/dbraw/zinc/07/94/94/563079494.db2.gz AMJSRHMOGWRDHI-FQEVSTJZSA-N 1 2 489.580 2.441 1 30 JEEFLO CCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC[NH+]1CCOCC1)[C@H](O)CS ZINC000034801641 563115547 /nfs/dbraw/zinc/11/55/47/563115547.db2.gz UXIXVZBLORSHJF-QHAWAJNXSA-N 1 2 459.697 2.233 1 30 JEEFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)Cc2ccncc2)c1 ZINC000035049853 563118499 /nfs/dbraw/zinc/11/84/99/563118499.db2.gz ZIVKXFKRGMYNGB-UHFFFAOYSA-N 1 2 490.593 2.318 1 30 JEEFLO C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000013644627 562980572 /nfs/dbraw/zinc/98/05/72/562980572.db2.gz JNJBXYHGNTUTTK-HXUWFJFHSA-N 1 2 465.583 2.224 1 30 JEEFLO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCc2[nH]cc[nH+]2)c1C3 ZINC000026990641 563038760 /nfs/dbraw/zinc/03/87/60/563038760.db2.gz LLCHTZAARYCASI-SRJVOSNGSA-N 1 2 471.473 2.353 1 30 JEEFLO C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCC[NH+]4CCOCC4)cc2C)C(=O)N3)c1 ZINC000013445463 562964102 /nfs/dbraw/zinc/96/41/02/562964102.db2.gz ZJXFDKWJAGZFLT-HKWRFOASSA-N 1 2 497.559 2.393 1 30 JEEFLO C=CCNC(=O)[C@H](N(CCC[NH+]1CCOCC1)C(=O)c1cccnc1)C(Cl)(Cl)Cl ZINC000028953234 563087934 /nfs/dbraw/zinc/08/79/34/563087934.db2.gz KXQFEPMLBUIURN-INIZCTEOSA-N 1 2 463.793 2.287 1 30 JEEFLO CCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC[NH+]1CCOCC1)[C@@H](O)CS ZINC000034801643 563115627 /nfs/dbraw/zinc/11/56/27/563115627.db2.gz UXIXVZBLORSHJF-HKBOAZHASA-N 1 2 459.697 2.233 1 30 JEEFLO C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(OCCn3cc[nH+]c3)cc(O)c2C(=O)O[C@H]1C ZINC000038391254 563134249 /nfs/dbraw/zinc/13/42/49/563134249.db2.gz MMEMFLAUBZHAOW-XSVIZIDSSA-N 1 2 456.495 2.113 1 30 JEEFLO Cn1cc(CN2C[C@H](OCc3cccnc3)C[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)CC2=O)cn1 ZINC000014746740 563006392 /nfs/dbraw/zinc/00/63/92/563006392.db2.gz FVHXJHGBDARFKM-AREMUKBSSA-N 1 2 487.604 2.367 1 30 JEEFLO Cn1cc(CN2C[C@H](OCc3cccnc3)C[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)CC2=O)cn1 ZINC000014746740 563006393 /nfs/dbraw/zinc/00/63/93/563006393.db2.gz FVHXJHGBDARFKM-AREMUKBSSA-N 1 2 487.604 2.367 1 30 JEEFLO Cn1cnc(C(=O)N(CC(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815936 563079490 /nfs/dbraw/zinc/07/94/90/563079490.db2.gz AMJSRHMOGWRDHI-HXUWFJFHSA-N 1 2 489.580 2.441 1 30 JEEFLO CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000028861981 563083151 /nfs/dbraw/zinc/08/31/51/563083151.db2.gz CLSBMSGIRGYRMI-UHFFFAOYSA-N 1 2 456.568 2.078 1 30 JEEFLO C=CCNC(=O)[C@@H](N(CCC[NH+]1CCOCC1)C(=O)c1cccnc1)C(Cl)(Cl)Cl ZINC000028953236 563087950 /nfs/dbraw/zinc/08/79/50/563087950.db2.gz KXQFEPMLBUIURN-MRXNPFEDSA-N 1 2 463.793 2.287 1 30 JEEFLO CCCCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC[NH+]1CCOCC1)[C@@H](O)CS ZINC000034801642 563115638 /nfs/dbraw/zinc/11/56/38/563115638.db2.gz UXIXVZBLORSHJF-ACRUOGEOSA-N 1 2 459.697 2.233 1 30 JEEFLO COc1ccc(Cn2c(/[NH+]=C/N(C)C)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1 ZINC000013734442 562985683 /nfs/dbraw/zinc/98/56/83/562985683.db2.gz NPQLVABDKWAOTM-MFKUBSTISA-N 1 2 450.543 2.458 1 30 JEEFLO CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC[C@H]([NH2+]Cc1ccccc1)C(=O)NO ZINC000026500171 563029054 /nfs/dbraw/zinc/02/90/54/563029054.db2.gz WQRBQJFIYOYEEB-JRGCBEDISA-N 1 2 456.543 2.108 1 30 JEEFLO C=C(C)CN(CCN(Cc1c[nH+]cn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1 ZINC000035049849 563118473 /nfs/dbraw/zinc/11/84/73/563118473.db2.gz SVHNBCYOOFGBDY-UHFFFAOYSA-N 1 2 453.572 2.299 1 30 JEEFLO Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4cc[nH+]cc4)cc3)c12 ZINC000013489447 562968760 /nfs/dbraw/zinc/96/87/60/562968760.db2.gz XQRSTZJAXGSSTI-UHFFFAOYSA-N 1 2 468.495 2.408 1 30 JEEFLO CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCn1cc[nH+]c1 ZINC000013776920 562991119 /nfs/dbraw/zinc/99/11/19/562991119.db2.gz YUPQCEGDWHZIJW-GCJKJVERSA-N 1 2 482.585 2.156 1 30 JEEFLO CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000034801902 563115861 /nfs/dbraw/zinc/11/58/61/563115861.db2.gz XIQNNSMTTLQUTR-UHFFFAOYSA-N 1 2 457.552 2.045 1 30 JEEFLO COc1cc(C=[NH+]CCN=C2NC(=Cc3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC ZINC000049033120 563198084 /nfs/dbraw/zinc/19/80/84/563198084.db2.gz DFAOFJULTLAWFO-YDNJPRRHSA-N 1 2 466.494 2.319 1 30 JEEFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)CCn2cccc2)c1 ZINC000035049850 563118464 /nfs/dbraw/zinc/11/84/64/563118464.db2.gz LVEQCWIYSFCXHR-UHFFFAOYSA-N 1 2 492.609 2.224 1 30 JEEFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc(/C=N/O)o4)CC3)c(F)c2)C(=O)O1 ZINC000028526206 563067830 /nfs/dbraw/zinc/06/78/30/563067830.db2.gz KGCZTNVGPRKNEH-BPDXMKQKSA-N 1 2 459.478 2.010 1 30 JEEFLO O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2cc(N3CCOCC3)[nH+]c3ccccc23)cc1 ZINC000028821964 563080859 /nfs/dbraw/zinc/08/08/59/563080859.db2.gz ZVPKXROCOKUPBT-LADGPHEKSA-N 1 2 490.560 2.303 1 30 JEEFLO C#CC[N@H+]1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1 ZINC000029130116 563096849 /nfs/dbraw/zinc/09/68/49/563096849.db2.gz SIICAQVADMFEDB-LADGPHEKSA-N 1 2 458.518 2.291 1 30 JEEFLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1 ZINC000029130116 563096850 /nfs/dbraw/zinc/09/68/50/563096850.db2.gz SIICAQVADMFEDB-LADGPHEKSA-N 1 2 458.518 2.291 1 30 JEEFLO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=NC#N)Nc4cccc(S(=O)(=O)NC(C)C)c4)[C@@H](C)C3)c12 ZINC000045245847 563181916 /nfs/dbraw/zinc/18/19/16/563181916.db2.gz XDNKWMQFUPMOCW-KRWDZBQOSA-N 1 2 495.613 2.222 1 30 JEEFLO CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H]([NH2+]Cc1ccc2ccccc2n1)C(=O)NO)C(C)(C)C ZINC000013802392 562994368 /nfs/dbraw/zinc/99/43/68/562994368.db2.gz NOJJACCRGJNXQC-HLAWJBBLSA-N 1 2 471.602 2.138 1 30 JEEFLO CS(=O)(=O)N1CCC([NH2+]Cc2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)CC1 ZINC000028701886 563074462 /nfs/dbraw/zinc/07/44/62/563074462.db2.gz QDRXDXOBHKCANX-QGZVFWFLSA-N 1 2 471.624 2.313 1 30 JEEFLO COCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814907 563079298 /nfs/dbraw/zinc/07/92/98/563079298.db2.gz HQJLFRIZRABTOQ-NRFANRHFSA-N 1 2 480.594 2.345 1 30 JEEFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)Cc2cccnc2)c1 ZINC000035049830 563118479 /nfs/dbraw/zinc/11/84/79/563118479.db2.gz HHHWPALCYVETOE-UHFFFAOYSA-N 1 2 490.593 2.318 1 30 JEEFLO Cn1c[nH+]cc1C#CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026674636 563033505 /nfs/dbraw/zinc/03/35/05/563033505.db2.gz APVUWJKYMAYUNC-YADHBBJMSA-N 1 2 479.581 2.015 1 30 JEEFLO COCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814909 563079264 /nfs/dbraw/zinc/07/92/64/563079264.db2.gz HQJLFRIZRABTOQ-OAQYLSRUSA-N 1 2 480.594 2.345 1 30 JEEFLO CCCCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC[NH+]1CCOCC1)[C@H](O)CS ZINC000034801640 563115523 /nfs/dbraw/zinc/11/55/23/563115523.db2.gz UXIXVZBLORSHJF-PCCBWWKXSA-N 1 2 459.697 2.233 1 30 JEEFLO CS(=O)(=O)Nc1cccc(Nc2c(C#N)cnc3cnc(NCC[NH+]4CCOCC4)cc32)c1 ZINC000028827278 563083016 /nfs/dbraw/zinc/08/30/16/563083016.db2.gz GJPXENMSMOWYMA-UHFFFAOYSA-N 1 2 467.555 2.361 1 30 JEEFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)CC2CCOCC2)c1 ZINC000035049828 563118530 /nfs/dbraw/zinc/11/85/30/563118530.db2.gz WXEQXKKSBXXKQJ-UHFFFAOYSA-N 1 2 497.625 2.149 1 30 JEEFLO O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2)CC[NH+](C2CC2)CC1 ZINC000049046750 563199415 /nfs/dbraw/zinc/19/94/15/563199415.db2.gz UWCWCXPWHSKCKX-UHFFFAOYSA-N 1 2 484.622 2.289 1 30 JEEFLO