smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(N)=[NH+]OCCCOc1cc(Cl)cc(C(=O)N(CC[NH+]2CCOCC2)CC2CC2)c1 ZINC000027198755 563041310 /nfs/dbraw/zinc/04/13/10/563041310.db2.gz XSYAYGAFEMZIBD-UHFFFAOYSA-N 2 2 453.971 1.708 1 0 JDAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCOc2ccc(N3C(=[NH2+])NC(=[NH2+])NC3(C)C)cc2)cc1 ZINC000029415141 563103594 /nfs/dbraw/zinc/10/35/94/563103594.db2.gz CMUXBEGWDHMDIX-UHFFFAOYSA-N 4 2 478.561 1.473 1 0 JDAFLP CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(CCc2cccc(N3C(=N)NC(=[NH2+])NC3(C)C)c2)cc1 ZINC000029468378 563104315 /nfs/dbraw/zinc/10/43/15/563104315.db2.gz DICQSZROZDQJAW-UHFFFAOYSA-N 2 2 460.590 1.843 1 0 JDAFLP [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCNC(=O)Cc1c[nH]c2ccccc12 ZINC000031495428 563108143 /nfs/dbraw/zinc/10/81/43/563108143.db2.gz GLXFSJQOTUZJGT-UHFFFAOYSA-N 5 2 473.710 1.484 1 0 JDAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c(C2CCCCC2)[nH]1)C(=O)NCc1ccccc1 ZINC000045320713 563188105 /nfs/dbraw/zinc/18/81/05/563188105.db2.gz SETQTLHNCBPQEJ-SFTDATJTSA-N 3 2 482.633 1.392 1 0 JDAFLP Cc1cc(=O)oc2c1ccc1c2C(=O)C(CN2CC[NH+](C)CC2)(CN2CC[NH+](C)CC2)CO1 ZINC000049045355 563199242 /nfs/dbraw/zinc/19/92/42/563199242.db2.gz YQXWQZJYTUXVTP-UHFFFAOYSA-N 2 2 454.571 1.158 1 0 JDAFLP [NH3+]CC(=O)N1CC[NH2+][C@@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1 ZINC000027421364 563043758 /nfs/dbraw/zinc/04/37/58/563043758.db2.gz YRBDMYKWBZAJFU-DHIUTWEWSA-N 2 2 474.565 1.050 1 0 JDAFLP [NH3+]CC(=O)N1CC[NH2+][C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1 ZINC000027421371 563043765 /nfs/dbraw/zinc/04/37/65/563043765.db2.gz YRBDMYKWBZAJFU-PKTZIBPZSA-N 2 2 474.565 1.050 1 0 JDAFLP COc1ccc2nccc(CC[N@@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000045195872 563177706 /nfs/dbraw/zinc/17/77/06/563177706.db2.gz LKLIKCWTSLVFQZ-QFBILLFUSA-N 2 2 480.594 1.703 1 0 JDAFLP COc1ccc2nccc(CC[N@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000045195872 563177707 /nfs/dbraw/zinc/17/77/07/563177707.db2.gz LKLIKCWTSLVFQZ-QFBILLFUSA-N 2 2 480.594 1.703 1 0 JDAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4cc(F)c5c(c4)NC(=O)CO5)C3)c2n1 ZINC000045201264 563178050 /nfs/dbraw/zinc/17/80/50/563178050.db2.gz KYVCLFDJKILBJZ-YCRPNKLZSA-N 2 2 499.518 1.873 1 0 JDAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4cc(F)c5c(c4)NC(=O)CO5)C3)c2n1 ZINC000045201264 563178051 /nfs/dbraw/zinc/17/80/51/563178051.db2.gz KYVCLFDJKILBJZ-YCRPNKLZSA-N 2 2 499.518 1.873 1 0 JDAFLP Cn1c2ccccc2c2nnc(Sc3nc(N4CC[NH+](C)CC4)nc(N4CC[NH+](C)CC4)n3)nc21 ZINC000049735194 563203240 /nfs/dbraw/zinc/20/32/40/563203240.db2.gz HHFUPZTXWAOEJP-UHFFFAOYSA-N 2 2 491.629 1.356 1 0 JDAFLP Nc1nc(N2CC[N@@H+]3C[C@@H](C[NH2+]Cc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585871 562976423 /nfs/dbraw/zinc/97/64/23/562976423.db2.gz SJAYFBZBYNVSRV-MSOLQXFVSA-N 2 2 460.546 1.447 1 0 JDAFLP Nc1nc(N2CC[N@H+]3C[C@@H](C[NH2+]Cc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585871 562976425 /nfs/dbraw/zinc/97/64/25/562976425.db2.gz SJAYFBZBYNVSRV-MSOLQXFVSA-N 2 2 460.546 1.447 1 0 JDAFLP Cn1cc[nH+]c1-c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(N)=[NH2+])c3)C2=O)cc1 ZINC000013800334 562993859 /nfs/dbraw/zinc/99/38/59/562993859.db2.gz OIUQBFUDCXVJLM-IBGZPJMESA-N 2 2 452.540 1.451 1 0 JDAFLP CN(c1ccc(OC[C@@H](O)C[NH2+]CCOc2ccc(-n3cc[nH+]c3)cc2)cc1)S(C)(=O)=O ZINC000026024534 563022019 /nfs/dbraw/zinc/02/20/19/563022019.db2.gz XYTXLQMEOKUFHD-FQEVSTJZSA-N 2 2 460.556 1.676 1 0 JDAFLP CC1(C)NC(=[NH2+])NC(=N)N1OCc1cc(Cl)c(Cl)cc1CON1C(=[NH2+])NC(=[NH2+])NC1(C)C ZINC000034176701 563112414 /nfs/dbraw/zinc/11/24/14/563112414.db2.gz UUTWXLWFIGRLBG-UHFFFAOYSA-N 3 2 485.380 1.638 1 0 JDAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1OCc1cc(Cl)c(CON2C(=[NH2+])NC(=[NH2+])NC2(C)C)cc1Cl ZINC000036413805 563130058 /nfs/dbraw/zinc/13/00/58/563130058.db2.gz UVLDZQLQQMYYFF-UHFFFAOYSA-N 4 2 485.380 1.219 1 0 JDAFLP COc1c(C)c[nH+]c(CN2CC(=O)N([C@H](C)C(=O)NCC[NH+](C)C)c3c(Cl)nc(N)nc32)c1C ZINC000043076247 563166720 /nfs/dbraw/zinc/16/67/20/563166720.db2.gz KYOZHNPREAVXSZ-CQSZACIVSA-N 2 2 490.996 1.152 1 0 JDAFLP O=c1cnc2ccc(F)c3c2n1C[C@H]3C[NH+]1CCC([NH2+]Cc2cc3c(nn2)OCCO3)CC1 ZINC000043175572 563168139 /nfs/dbraw/zinc/16/81/39/563168139.db2.gz FZGJMHRVDWQTDA-CQSZACIVSA-N 2 2 452.490 1.448 1 0 JDAFLP COc1ccc2nccc(CC[N@H+]3C[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1 ZINC000045195875 563177690 /nfs/dbraw/zinc/17/76/90/563177690.db2.gz LKLIKCWTSLVFQZ-VQIMIIECSA-N 2 2 480.594 1.703 1 0 JDAFLP COc1ccc2nccc(CC[N@@H+]3C[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1 ZINC000045195875 563177691 /nfs/dbraw/zinc/17/76/91/563177691.db2.gz LKLIKCWTSLVFQZ-VQIMIIECSA-N 2 2 480.594 1.703 1 0 JDAFLP O=C(NCCC[NH+]1CCOCC1)C(=O)N1CCN(CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000045353553 563192136 /nfs/dbraw/zinc/19/21/36/563192136.db2.gz UVCYDUQCSKVNFX-UHFFFAOYSA-N 2 2 489.020 1.283 1 0 JDAFLP O=C(NCCC[NH+]1CCOCC1)C(=O)N1CC[NH+](CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000045353553 563192138 /nfs/dbraw/zinc/19/21/38/563192138.db2.gz UVCYDUQCSKVNFX-UHFFFAOYSA-N 3 2 489.020 1.283 1 0 JDAFLP O=C(C[C@@H]1C[NH2+]CCN1c1cc(Cl)nc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000029341816 563101097 /nfs/dbraw/zinc/10/10/97/563101097.db2.gz QYLNRQYDJBVTSP-OAHLLOKOSA-N 2 2 455.906 1.529 1 0 JDAFLP COc1cc(-c2ccc(N3C(=N)NC(=[NH2+])NC3(C)C)c(OC)c2)ccc1N1C(=N)NC(=[NH2+])NC1(C)C ZINC000029464315 563103914 /nfs/dbraw/zinc/10/39/14/563103914.db2.gz XDCKIPJQNKSPNZ-UHFFFAOYSA-N 2 2 492.588 1.742 1 0 JDAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1OCc1cc2ccccc2cc1CON1C(=[NH2+])NC(=[NH2+])NC1(C)C ZINC000045196414 563177951 /nfs/dbraw/zinc/17/79/51/563177951.db2.gz QSNJLRCXABGKAF-UHFFFAOYSA-N 4 2 466.550 1.065 1 0 JDAFLP Nc1nc(N2CC[N@@H+]3C[C@@H](C[NH2+]Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585869 562976478 /nfs/dbraw/zinc/97/64/78/562976478.db2.gz YUWUNBIALAFOFR-MSOLQXFVSA-N 2 2 460.546 1.447 1 0 JDAFLP Nc1nc(N2CC[N@H+]3C[C@@H](C[NH2+]Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585869 562976479 /nfs/dbraw/zinc/97/64/79/562976479.db2.gz YUWUNBIALAFOFR-MSOLQXFVSA-N 2 2 460.546 1.447 1 0 JDAFLP CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[NH2+]CCNC(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000026734736 563034334 /nfs/dbraw/zinc/03/43/34/563034334.db2.gz BQOIBCUHZLZXDB-FQEVSTJZSA-N 2 2 473.555 1.003 1 0 JDAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1OCc1ccc2ccccc2c1CON1C(=[NH2+])NC(=[NH2+])NC1(C)C ZINC000045192546 563176447 /nfs/dbraw/zinc/17/64/47/563176447.db2.gz LINXHUIIMHZFBS-UHFFFAOYSA-N 4 2 466.550 1.485 1 0 JDAFLP CC[NH+](CC)CCNC(=O)C(=O)N1CC[NH+](CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000045349408 563191584 /nfs/dbraw/zinc/19/15/84/563191584.db2.gz HSGYRVYOYVOYMT-UHFFFAOYSA-N 3 2 461.010 1.902 1 0 JDAFLP CCc1cc(N(C)C)cc2nc(-c3cccnc3N3CC[NH+](C4CC[NH+](C)CC4)CC3)oc(=O)c12 ZINC000053684774 563205896 /nfs/dbraw/zinc/20/58/96/563205896.db2.gz OQOBACZIQYUHJL-UHFFFAOYSA-N 2 2 476.625 1.779 1 0 JDAFLP C[C@@H]1[NH2+][C@H](CC[C@H](O)CCCCCC[C@](O)(C[NH2+][C@]2(C)CCN[C@H]([NH3+])C2)CC(=O)[O-])CC[C@H]1O ZINC000085487940 560075910 /nfs/dbraw/zinc/07/59/10/560075910.db2.gz KPQZSKZBZYXQBH-JPQZOJLPSA-N 2 2 486.698 1.192 1 0 biogenic,in-vitro JDAFLP O=S1(=O)CCC[NH2+]CCN(Cc2ccc(C[NH2+]Cc3ccccn3)cc2)CC[NH2+]CCC1 ZINC000022451166 563017045 /nfs/dbraw/zinc/01/70/45/563017045.db2.gz VPPRJOSLYNKCND-UHFFFAOYSA-N 3 2 459.660 1.561 1 0 JDAFLP CS(=O)(=O)Nc1ccc(OC[C@H](O)C[NH2+]CCNC(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000026734740 563034330 /nfs/dbraw/zinc/03/43/30/563034330.db2.gz BQOIBCUHZLZXDB-HXUWFJFHSA-N 2 2 473.555 1.003 1 0 JDAFLP Cc1[nH+]cn(CC(=O)NC2CC([NH3+])C2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125499 563094661 /nfs/dbraw/zinc/09/46/61/563094661.db2.gz JQJUMVFWWUFZGA-UHFFFAOYSA-N 2 2 498.609 1.258 1 0 JDAFLP COc1cc2[nH+]c(N3CCN(c4cc[nH+]c(N5CCOCC5)n4)CC3)nc(N)c2cc1OC ZINC000029474974 563104809 /nfs/dbraw/zinc/10/48/09/563104809.db2.gz TYDSOZFAFVMBHD-UHFFFAOYSA-N 2 2 452.519 1.182 1 0 JDAFLP COc1c(C)c[nH+]c(CN2CC(=O)N([C@@H](C)C(=O)NCC[NH+](C)C)c3c(Cl)nc(N)nc32)c1C ZINC000043076244 563166713 /nfs/dbraw/zinc/16/67/13/563166713.db2.gz KYOZHNPREAVXSZ-AWEZNQCLSA-N 2 2 490.996 1.152 1 0 JDAFLP COc1nc2c(cc1F)[nH+]ccc2N1CCN(CC[NH2+]Cc2ccc3c(n2)NC(=O)CO3)CC1 ZINC000045193446 563176634 /nfs/dbraw/zinc/17/66/34/563176634.db2.gz PNOKTTNWLOXNNF-UHFFFAOYSA-N 2 2 467.505 1.415 1 0 JDAFLP CNC(=[NH2+])N[C@H](CCCC(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC)c1)CCn1cc[nH+]c1 ZINC000085627042 560068928 /nfs/dbraw/zinc/06/89/28/560068928.db2.gz GVKKPQQCQDIHBN-WOJBJXKFSA-O 2 2 488.609 1.459 1 0 biogenic,in-vitro JDAFLP CN(c1ccc(OC[C@H](O)C[NH2+]CCOc2ccc(-n3cc[nH+]c3)cc2)cc1)S(C)(=O)=O ZINC000026024542 563022033 /nfs/dbraw/zinc/02/20/33/563022033.db2.gz XYTXLQMEOKUFHD-HXUWFJFHSA-N 2 2 460.556 1.676 1 0 JDAFLP CC[NH+]1CCN(S(=O)(=O)CCC[NH+]2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1 ZINC000028333333 563059693 /nfs/dbraw/zinc/05/96/93/563059693.db2.gz CLYWWILPKLKZEH-UHFFFAOYSA-N 2 2 494.658 1.257 1 0 JDAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCCOc2ccc(N3C(=[NH2+])NC(=[NH2+])NC3(C)C)cc2)cc1 ZINC000029464404 563103905 /nfs/dbraw/zinc/10/39/05/563103905.db2.gz CJOCZKGXTCGWHM-UHFFFAOYSA-N 4 2 492.588 1.515 1 0 JDAFLP CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(NC(=O)Nc2cccc(N3C(=N)NC(=[NH2+])NC3(C)C)c2)c1 ZINC000029467331 563104236 /nfs/dbraw/zinc/10/42/36/563104236.db2.gz ULGYAOBPIOEMKO-UHFFFAOYSA-N 2 2 490.576 1.702 1 0 JDAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH+]c(C(C)(C)C)[nH]1)NC(=O)OC(C)(C)C ZINC000045303334 563187204 /nfs/dbraw/zinc/18/72/04/563187204.db2.gz URODHDKXLDUZAF-GJZGRUSLSA-N 2 2 481.598 1.064 1 0 JDAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c(C(C)(C)C)[nH+]1)NC(=O)OC(C)(C)C ZINC000045303334 563187205 /nfs/dbraw/zinc/18/72/05/563187205.db2.gz URODHDKXLDUZAF-GJZGRUSLSA-N 2 2 481.598 1.064 1 0 JDAFLP O=C(NCCCc1[nH]cc[nH+]1)C(=O)N1CCN(CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000045351869 563191947 /nfs/dbraw/zinc/19/19/47/563191947.db2.gz UGCPZUYCCLZPGI-UHFFFAOYSA-N 2 2 469.977 1.916 1 0 JDAFLP COc1ccccc1N1CC[NH+](CCn2c(=O)[nH]c3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000049067323 563200839 /nfs/dbraw/zinc/20/08/39/563200839.db2.gz NSBHHQLLSIAEMH-UHFFFAOYSA-N 2 2 455.584 1.570 1 0 JDAFLP COc1ccccc1N1CC[NH+](CCn2c(=O)[nH]c3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000049067323 563200840 /nfs/dbraw/zinc/20/08/40/563200840.db2.gz NSBHHQLLSIAEMH-UHFFFAOYSA-N 2 2 455.584 1.570 1 0 JDAFLP [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCNC(=O)Cc1c[nH]c2cccc(O)c12 ZINC000014517023 563005896 /nfs/dbraw/zinc/00/58/96/563005896.db2.gz OZORLKHOSMEKGG-UHFFFAOYSA-N 5 2 489.709 1.190 1 0 JDAFLP O=C(C[C@H]1C[NH2+]CCN1c1cc(Cl)nc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000029341813 563101086 /nfs/dbraw/zinc/10/10/86/563101086.db2.gz QYLNRQYDJBVTSP-HNNXBMFYSA-N 2 2 455.906 1.529 1 0 JDAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH+]c(C2CCC2)[nH]1)NC(=O)OC(C)(C)C ZINC000045286139 563183945 /nfs/dbraw/zinc/18/39/45/563183945.db2.gz ACXIKMWHBMQFDJ-HOTGVXAUSA-N 2 2 479.582 1.034 1 0 JDAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c(C2CCC2)[nH+]1)NC(=O)OC(C)(C)C ZINC000045286139 563183946 /nfs/dbraw/zinc/18/39/46/563183946.db2.gz ACXIKMWHBMQFDJ-HOTGVXAUSA-N 2 2 479.582 1.034 1 0 JDAFLP