smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)C[NH+]1CCC(Nc2ccc(C#N)c(NC3CC[NH+](CC(=O)NC)CC3)n2)CC1 ZINC000436312187 1073312754 /nfs/dbraw/zinc/31/27/54/1073312754.db2.gz VHKSGELXHHLZGH-UHFFFAOYSA-N 2 2 442.568 0.198 20 30 IBEDLP C[NH+](C)CC(=O)N1CCN(c2ccc(C#N)c(N3CCN(C(=O)C[NH+](C)C)CC3)n2)CC1 ZINC000436314964 1071906502 /nfs/dbraw/zinc/90/65/02/1071906502.db2.gz ZGQNNGCYVVGPFG-UHFFFAOYSA-N 2 2 442.568 -0.626 20 30 IBEDLP CN(C(=O)CNC(=O)c1ccc(C#N)cc1)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000474155151 1072526962 /nfs/dbraw/zinc/52/69/62/1072526962.db2.gz VULYMTBOCKOSCD-UHFFFAOYSA-N 2 2 440.548 -0.015 20 30 IBEDLP Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3CCC(O)(C[NH+]4CCOCC4)CC3)CC2)o1 ZINC000501110925 1071648622 /nfs/dbraw/zinc/64/86/22/1071648622.db2.gz KUJDXKXMFPHVIV-UHFFFAOYSA-N 2 2 432.525 -0.338 20 30 IBEDLP CS(=O)(=O)NCC1CC[NH+](CC#CC[NH+]2CCC(CNS(C)(=O)=O)CC2)CC1 ZINC000510168401 1070850809 /nfs/dbraw/zinc/85/08/09/1070850809.db2.gz IPQFAHAFAUWHHL-UHFFFAOYSA-N 2 2 434.628 -0.488 20 30 IBEDLP Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C[N@@H+](C)CCCc2[nH]nc(N)c2C#N)CC1 ZINC000536342755 1072288882 /nfs/dbraw/zinc/28/88/82/1072288882.db2.gz KQUOSUBSJGXSAV-UHFFFAOYSA-N 2 2 437.512 -0.247 20 30 IBEDLP Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C[N@H+](C)CCCc2[nH]nc(N)c2C#N)CC1 ZINC000536342755 1072288870 /nfs/dbraw/zinc/28/88/70/1072288870.db2.gz KQUOSUBSJGXSAV-UHFFFAOYSA-N 2 2 437.512 -0.247 20 30 IBEDLP C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000550670293 1073014635 /nfs/dbraw/zinc/01/46/35/1073014635.db2.gz UNUZKZJUZYFRKM-UHFFFAOYSA-N 2 2 440.548 -0.127 20 30 IBEDLP C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000550670293 1073014624 /nfs/dbraw/zinc/01/46/24/1073014624.db2.gz UNUZKZJUZYFRKM-UHFFFAOYSA-N 2 2 440.548 -0.127 20 30 IBEDLP COC(=O)c1cn([C@H]2CC[NH+](CC#CC[N@@H+]3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393807 1073083187 /nfs/dbraw/zinc/08/31/87/1073083187.db2.gz QITGHDBBKOZKNR-HOTGVXAUSA-N 2 2 442.480 -0.360 20 30 IBEDLP COC(=O)c1cn([C@H]2CC[NH+](CC#CC[N@H+]3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393807 1073083180 /nfs/dbraw/zinc/08/31/80/1073083180.db2.gz QITGHDBBKOZKNR-HOTGVXAUSA-N 2 2 442.480 -0.360 20 30 IBEDLP COC(=O)c1cn([C@@H]2CC[NH+](CC#CC[N@@H+]3CC[C@@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393808 1073083138 /nfs/dbraw/zinc/08/31/38/1073083138.db2.gz QITGHDBBKOZKNR-HZPDHXFCSA-N 2 2 442.480 -0.360 20 30 IBEDLP COC(=O)c1cn([C@@H]2CC[NH+](CC#CC[N@H+]3CC[C@@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393808 1073083125 /nfs/dbraw/zinc/08/31/25/1073083125.db2.gz QITGHDBBKOZKNR-HZPDHXFCSA-N 2 2 442.480 -0.360 20 30 IBEDLP COC(=O)c1cn([C@@H]2CC[N@H+](CC#CC[NH+]3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393809 1073083320 /nfs/dbraw/zinc/08/33/20/1073083320.db2.gz QITGHDBBKOZKNR-IYBDPMFKSA-N 2 2 442.480 -0.360 20 30 IBEDLP COC(=O)c1cn([C@@H]2CC[N@@H+](CC#CC[NH+]3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393809 1073083307 /nfs/dbraw/zinc/08/33/07/1073083307.db2.gz QITGHDBBKOZKNR-IYBDPMFKSA-N 2 2 442.480 -0.360 20 30 IBEDLP COC(=O)c1cn([C@@H]2CC[NH+](CC#CC[N@@H+]3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393809 1073083297 /nfs/dbraw/zinc/08/32/97/1073083297.db2.gz QITGHDBBKOZKNR-IYBDPMFKSA-N 2 2 442.480 -0.360 20 30 IBEDLP COC(=O)c1cn([C@@H]2CC[NH+](CC#CC[N@H+]3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393809 1073083292 /nfs/dbraw/zinc/08/32/92/1073083292.db2.gz QITGHDBBKOZKNR-IYBDPMFKSA-N 2 2 442.480 -0.360 20 30 IBEDLP C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CC[NH+](C3CC[NH+](C)CC3)CC2)CC1 ZINC000552864973 1073233270 /nfs/dbraw/zinc/23/32/70/1073233270.db2.gz WSGFSFXPNRLYBR-UHFFFAOYSA-N 2 2 434.585 -0.892 20 30 IBEDLP C=CC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)CC1 ZINC000553672574 1073280195 /nfs/dbraw/zinc/28/01/95/1073280195.db2.gz YZKIJUCELUDCMZ-UHFFFAOYSA-N 2 2 443.552 -0.272 20 30 IBEDLP C=CC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)CC1 ZINC000553672574 1073280190 /nfs/dbraw/zinc/28/01/90/1073280190.db2.gz YZKIJUCELUDCMZ-UHFFFAOYSA-N 2 2 443.552 -0.272 20 30 IBEDLP CNC(=O)C[NH+]1CCC(NC(=O)C(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000564743499 1072355450 /nfs/dbraw/zinc/35/54/50/1072355450.db2.gz SCKSVZHBBQPRKU-UHFFFAOYSA-N 2 2 440.548 -0.081 20 30 IBEDLP CNC(=O)C[NH+]1CCC(NC(=O)C(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000564743499 1072355438 /nfs/dbraw/zinc/35/54/38/1072355438.db2.gz SCKSVZHBBQPRKU-UHFFFAOYSA-N 2 2 440.548 -0.081 20 30 IBEDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)C(=O)N3CCN(c4ccc(C#N)cn4)CC3)C2)CC1 ZINC000588236444 1072174905 /nfs/dbraw/zinc/17/49/05/1072174905.db2.gz VBRILOCFYLIASW-GOSISDBHSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)C(=O)N3CCN(c4ccc(C#N)cn4)CC3)C2)CC1 ZINC000588236444 1072174899 /nfs/dbraw/zinc/17/48/99/1072174899.db2.gz VBRILOCFYLIASW-GOSISDBHSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)C(=O)N3CCN(c4ccc(C#N)cn4)CC3)C2)CC1 ZINC000588236445 1072174727 /nfs/dbraw/zinc/17/47/27/1072174727.db2.gz VBRILOCFYLIASW-SFHVURJKSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)C(=O)N3CCN(c4ccc(C#N)cn4)CC3)C2)CC1 ZINC000588236445 1072174725 /nfs/dbraw/zinc/17/47/25/1072174725.db2.gz VBRILOCFYLIASW-SFHVURJKSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)C(=O)N3CCN(c4cccc(C#N)n4)CC3)C2)CC1 ZINC000588236457 1072174703 /nfs/dbraw/zinc/17/47/03/1072174703.db2.gz XLLRCLVNPYZJRF-GOSISDBHSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)C(=O)N3CCN(c4cccc(C#N)n4)CC3)C2)CC1 ZINC000588236457 1072174698 /nfs/dbraw/zinc/17/46/98/1072174698.db2.gz XLLRCLVNPYZJRF-GOSISDBHSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)C(=O)N3CCN(c4cccc(C#N)n4)CC3)C2)CC1 ZINC000588236458 1072174771 /nfs/dbraw/zinc/17/47/71/1072174771.db2.gz XLLRCLVNPYZJRF-SFHVURJKSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)C(=O)N3CCN(c4cccc(C#N)n4)CC3)C2)CC1 ZINC000588236458 1072174766 /nfs/dbraw/zinc/17/47/66/1072174766.db2.gz XLLRCLVNPYZJRF-SFHVURJKSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)C(=O)N3CCN(c4ncccc4C#N)CC3)C2)CC1 ZINC000588236807 1072174649 /nfs/dbraw/zinc/17/46/49/1072174649.db2.gz FLLGLWDHEHFYSV-GOSISDBHSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)C(=O)N3CCN(c4ncccc4C#N)CC3)C2)CC1 ZINC000588236807 1072174647 /nfs/dbraw/zinc/17/46/47/1072174647.db2.gz FLLGLWDHEHFYSV-GOSISDBHSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)C(=O)N3CCN(c4ncccc4C#N)CC3)C2)CC1 ZINC000588236808 1072174973 /nfs/dbraw/zinc/17/49/73/1072174973.db2.gz FLLGLWDHEHFYSV-SFHVURJKSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)C(=O)N3CCN(c4ncccc4C#N)CC3)C2)CC1 ZINC000588236808 1072174968 /nfs/dbraw/zinc/17/49/68/1072174968.db2.gz FLLGLWDHEHFYSV-SFHVURJKSA-N 2 2 425.537 -0.113 20 30 IBEDLP Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CC[N@H+](C4CC[NH+](C)CC4)C3)CC2)c1C#N ZINC000588236819 1072175007 /nfs/dbraw/zinc/17/50/07/1072175007.db2.gz ILAOEUFUHNPHDX-KRWDZBQOSA-N 2 2 442.568 -0.467 20 30 IBEDLP Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CC[N@@H+](C4CC[NH+](C)CC4)C3)CC2)c1C#N ZINC000588236819 1072175001 /nfs/dbraw/zinc/17/50/01/1072175001.db2.gz ILAOEUFUHNPHDX-KRWDZBQOSA-N 2 2 442.568 -0.467 20 30 IBEDLP Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H]3CC[N@H+](C4CC[NH+](C)CC4)C3)CC2)c1C#N ZINC000588236820 1072174806 /nfs/dbraw/zinc/17/48/06/1072174806.db2.gz ILAOEUFUHNPHDX-QGZVFWFLSA-N 2 2 442.568 -0.467 20 30 IBEDLP Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H]3CC[N@@H+](C4CC[NH+](C)CC4)C3)CC2)c1C#N ZINC000588236820 1072174799 /nfs/dbraw/zinc/17/47/99/1072174799.db2.gz ILAOEUFUHNPHDX-QGZVFWFLSA-N 2 2 442.568 -0.467 20 30 IBEDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)C(=O)N3CCN(c4cc(C#N)ccn4)CC3)C2)CC1 ZINC000588236903 1072175032 /nfs/dbraw/zinc/17/50/32/1072175032.db2.gz XIARSRZKYPTOJW-GOSISDBHSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)C(=O)N3CCN(c4cc(C#N)ccn4)CC3)C2)CC1 ZINC000588236903 1072175028 /nfs/dbraw/zinc/17/50/28/1072175028.db2.gz XIARSRZKYPTOJW-GOSISDBHSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)C(=O)N3CCN(c4cc(C#N)ccn4)CC3)C2)CC1 ZINC000588236904 1072175496 /nfs/dbraw/zinc/17/54/96/1072175496.db2.gz XIARSRZKYPTOJW-SFHVURJKSA-N 2 2 425.537 -0.113 20 30 IBEDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)C(=O)N3CCN(c4cc(C#N)ccn4)CC3)C2)CC1 ZINC000588236904 1072175489 /nfs/dbraw/zinc/17/54/89/1072175489.db2.gz XIARSRZKYPTOJW-SFHVURJKSA-N 2 2 425.537 -0.113 20 30 IBEDLP C=C(C)C[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)CC1 ZINC000592301910 1072245646 /nfs/dbraw/zinc/24/56/46/1072245646.db2.gz DHFJFRUONUFZMA-UHFFFAOYSA-N 2 2 428.603 -0.154 20 30 IBEDLP CS(=O)(=O)NC[C@@H]1CCC[N@H+](CC#CC[NH+]2CCC[C@H](CNS(C)(=O)=O)C2)C1 ZINC000671241772 1073047213 /nfs/dbraw/zinc/04/72/13/1073047213.db2.gz XXVYQVDXJIZIOU-HDICACEKSA-N 2 2 434.628 -0.488 20 30 IBEDLP CS(=O)(=O)NC[C@@H]1CCC[N@@H+](CC#CC[NH+]2CCC[C@H](CNS(C)(=O)=O)C2)C1 ZINC000671241772 1073047205 /nfs/dbraw/zinc/04/72/05/1073047205.db2.gz XXVYQVDXJIZIOU-HDICACEKSA-N 2 2 434.628 -0.488 20 30 IBEDLP CS(=O)(=O)NC[C@@H]1CCC[NH+](CC#CC[N@@H+]2CCC[C@H](CNS(C)(=O)=O)C2)C1 ZINC000671241772 1073047200 /nfs/dbraw/zinc/04/72/00/1073047200.db2.gz XXVYQVDXJIZIOU-HDICACEKSA-N 2 2 434.628 -0.488 20 30 IBEDLP CS(=O)(=O)NC[C@@H]1CCC[NH+](CC#CC[N@H+]2CCC[C@H](CNS(C)(=O)=O)C2)C1 ZINC000671241772 1073047193 /nfs/dbraw/zinc/04/71/93/1073047193.db2.gz XXVYQVDXJIZIOU-HDICACEKSA-N 2 2 434.628 -0.488 20 30 IBEDLP CS(=O)(=O)NC[C@H]1CCC[NH+](CC#CC[N@@H+]2CCC[C@H](CNS(C)(=O)=O)C2)C1 ZINC000671241773 1073047282 /nfs/dbraw/zinc/04/72/82/1073047282.db2.gz XXVYQVDXJIZIOU-QZTJIDSGSA-N 2 2 434.628 -0.488 20 30 IBEDLP CS(=O)(=O)NC[C@H]1CCC[NH+](CC#CC[N@H+]2CCC[C@H](CNS(C)(=O)=O)C2)C1 ZINC000671241773 1073047272 /nfs/dbraw/zinc/04/72/72/1073047272.db2.gz XXVYQVDXJIZIOU-QZTJIDSGSA-N 2 2 434.628 -0.488 20 30 IBEDLP CS(=O)(=O)NC[C@@H]1CCC[NH+](CC#CC[N@@H+]2CCC[C@@H](CNS(C)(=O)=O)C2)C1 ZINC000671241774 1073047841 /nfs/dbraw/zinc/04/78/41/1073047841.db2.gz XXVYQVDXJIZIOU-ROUUACIJSA-N 2 2 434.628 -0.488 20 30 IBEDLP CS(=O)(=O)NC[C@@H]1CCC[NH+](CC#CC[N@H+]2CCC[C@@H](CNS(C)(=O)=O)C2)C1 ZINC000671241774 1073047830 /nfs/dbraw/zinc/04/78/30/1073047830.db2.gz XXVYQVDXJIZIOU-ROUUACIJSA-N 2 2 434.628 -0.488 20 30 IBEDLP O=C(NC1CC1)[C@H](O)C1CC[NH+](CC#CC[NH+]2CCC([C@@H](O)C(=O)NC3CC3)CC2)CC1 ZINC000671243503 1073047766 /nfs/dbraw/zinc/04/77/66/1073047766.db2.gz RCLUFTCAEWGCGX-FGZHOGPDSA-N 2 2 446.592 -0.307 20 30 IBEDLP O=C(NC1CC1)[C@H](O)C1CC[NH+](CC#CC[NH+]2CCC([C@H](O)C(=O)NC3CC3)CC2)CC1 ZINC000671243505 1073047643 /nfs/dbraw/zinc/04/76/43/1073047643.db2.gz RCLUFTCAEWGCGX-SZPZYZBQSA-N 2 2 446.592 -0.307 20 30 IBEDLP O=C(NC1CC1)[C@@H](O)C1CC[NH+](CC#CC[NH+]2CCC([C@H](O)C(=O)NC3CC3)CC2)CC1 ZINC000671243506 1073047622 /nfs/dbraw/zinc/04/76/22/1073047622.db2.gz RCLUFTCAEWGCGX-VXKWHMMOSA-N 2 2 446.592 -0.307 20 30 IBEDLP C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[NH+](C3C[C@H]4CC[C@@H](C3)[N@@H+]4C)CC2)c1=O ZINC000755782438 1072919573 /nfs/dbraw/zinc/91/95/73/1072919573.db2.gz KMCHVDQBSQUSEE-DFNIBXOVSA-N 2 2 430.553 -0.256 20 30 IBEDLP C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[NH+](C3C[C@H]4CC[C@@H](C3)[N@H+]4C)CC2)c1=O ZINC000755782438 1072919564 /nfs/dbraw/zinc/91/95/64/1072919564.db2.gz KMCHVDQBSQUSEE-DFNIBXOVSA-N 2 2 430.553 -0.256 20 30 IBEDLP C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C)(C[NH+]3CCN(C)CC3)CC2)c1=O ZINC000758262841 1072944029 /nfs/dbraw/zinc/94/40/29/1072944029.db2.gz FPHITCCBHSOABR-UHFFFAOYSA-N 2 2 432.569 -0.149 20 30 IBEDLP C#CCC[NH+]1CCN(c2nc(NCCOC)nc(N3CC[NH+](CCC#C)CC3)n2)CC1 ZINC000774529345 1074233573 /nfs/dbraw/zinc/23/35/73/1074233573.db2.gz SEAQMNLWDMBLFY-UHFFFAOYSA-N 2 2 426.569 -0.358 20 30 IBEDLP C#CCC[NH+]1CCN(c2nc(N3CCOCC3)nc(N3CC[NH+](CCC#C)CC3)n2)CC1 ZINC000774529965 1074233642 /nfs/dbraw/zinc/23/36/42/1074233642.db2.gz XUIUWVWTOJCJIO-UHFFFAOYSA-N 2 2 438.580 -0.001 20 30 IBEDLP C#CC[NH+]1CCC[C@H]1C(=O)NCCC(=O)N1CCN(C(=O)[C@@H]2CCC[N@H+]2CC#C)CC1 ZINC000778949634 1072524064 /nfs/dbraw/zinc/52/40/64/1072524064.db2.gz PCMNFIDVRPCWMY-PMACEKPBSA-N 2 2 427.549 -0.641 20 30 IBEDLP C#CC[NH+]1CCC[C@H]1C(=O)NCCC(=O)N1CCN(C(=O)[C@@H]2CCC[N@@H+]2CC#C)CC1 ZINC000778949634 1072524059 /nfs/dbraw/zinc/52/40/59/1072524059.db2.gz PCMNFIDVRPCWMY-PMACEKPBSA-N 2 2 427.549 -0.641 20 30 IBEDLP C#CC[NH+]1CCC[C@H]1C(=O)N1CCN(C(=O)CCNC(=O)[C@@H]2CCC[N@H+]2CC#C)CC1 ZINC000778949634 1072524053 /nfs/dbraw/zinc/52/40/53/1072524053.db2.gz PCMNFIDVRPCWMY-PMACEKPBSA-N 2 2 427.549 -0.641 20 30 IBEDLP C#CC[NH+]1CCC[C@H]1C(=O)N1CCN(C(=O)CCNC(=O)[C@@H]2CCC[N@@H+]2CC#C)CC1 ZINC000778949634 1072524044 /nfs/dbraw/zinc/52/40/44/1072524044.db2.gz PCMNFIDVRPCWMY-PMACEKPBSA-N 2 2 427.549 -0.641 20 30 IBEDLP C#CCNc1nc(N2CC[NH+]([C@H](CC)CO)CC2)nc(N2CC[NH+]([C@@H](CC)CO)CC2)n1 ZINC000804522258 1073846609 /nfs/dbraw/zinc/84/66/09/1073846609.db2.gz PUURDNONJRYXGQ-KDURUIRLSA-N 2 2 446.600 -0.876 20 30 IBEDLP C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000806211013 1073889672 /nfs/dbraw/zinc/88/96/72/1073889672.db2.gz NXIHUOQPGPYEGD-GOSISDBHSA-N 2 2 430.553 -0.224 20 30 IBEDLP C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000806211013 1073889665 /nfs/dbraw/zinc/88/96/65/1073889665.db2.gz NXIHUOQPGPYEGD-GOSISDBHSA-N 2 2 430.553 -0.224 20 30 IBEDLP C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000806211014 1073889479 /nfs/dbraw/zinc/88/94/79/1073889479.db2.gz NXIHUOQPGPYEGD-SFHVURJKSA-N 2 2 430.553 -0.224 20 30 IBEDLP C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000806211014 1073889469 /nfs/dbraw/zinc/88/94/69/1073889469.db2.gz NXIHUOQPGPYEGD-SFHVURJKSA-N 2 2 430.553 -0.224 20 30 IBEDLP C[NH+]=C(NCCN1CCOCC1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000849061948 1074351695 /nfs/dbraw/zinc/35/16/95/1074351695.db2.gz GINNIGMUDPICKD-UHFFFAOYSA-N 2 2 439.586 -0.969 20 30 IBEDLP Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158941838 1073191526 /nfs/dbraw/zinc/19/15/26/1073191526.db2.gz MVSZHGFCAXHDPE-SIKLNZKXSA-N 2 2 438.488 -0.177 20 30 IBEDLP Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001158941840 1073191698 /nfs/dbraw/zinc/19/16/98/1073191698.db2.gz MVSZHGFCAXHDPE-UGKGYDQZSA-N 2 2 438.488 -0.177 20 30 IBEDLP N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@H]4C[C@H]5C[NH2+]C[C@H]5[NH2+]4)C3)OCC2=O)cc1 ZINC001158943510 1073192631 /nfs/dbraw/zinc/19/26/31/1073192631.db2.gz WNAWXQASUBBNOE-FAGZOMQFSA-N 2 2 425.489 -0.531 20 30 IBEDLP N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@H]4C[C@H]5C[NH2+]C[C@H]5[NH2+]4)C3)OCC2=O)cc1 ZINC001158943511 1073192611 /nfs/dbraw/zinc/19/26/11/1073192611.db2.gz WNAWXQASUBBNOE-UYZIEWPDSA-N 2 2 425.489 -0.531 20 30 IBEDLP N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@]45CC[C@@H]([NH2+]4)[C@H]([NH3+])C5)C3)OCC2=O)cc1 ZINC001158943512 1073192648 /nfs/dbraw/zinc/19/26/48/1073192648.db2.gz WPFCHHPQVNDBDS-UBBRYJJRSA-N 2 2 425.489 -0.259 20 30 IBEDLP N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@]45CC[C@@H]([NH2+]4)[C@H]([NH3+])C5)C3)OCC2=O)cc1 ZINC001158943513 1073192570 /nfs/dbraw/zinc/19/25/70/1073192570.db2.gz WPFCHHPQVNDBDS-YHBROIRLSA-N 2 2 425.489 -0.259 20 30 IBEDLP CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@H]1C[NH2+]C[C@@H]1[NH3+] ZINC001160984493 1073274977 /nfs/dbraw/zinc/27/49/77/1073274977.db2.gz MCPDJYNONSBFES-QAETUUGQSA-N 2 2 436.532 -0.385 20 30 IBEDLP CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@@H]1C[C@H]([NH3+])C[NH2+]1 ZINC001160984679 1073275066 /nfs/dbraw/zinc/27/50/66/1073275066.db2.gz OCVQKDJTWXIORW-QAETUUGQSA-N 2 2 436.532 -0.242 20 30 IBEDLP C[C@H](CCCC#N)n1c[nH+]c(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001172487685 1074128142 /nfs/dbraw/zinc/12/81/42/1074128142.db2.gz DGCMURDOYAKEPU-PVAVHDDUSA-N 3 2 434.545 -0.777 20 30 IBEDLP C[C@@H](CCCC#N)n1c[nH+]c(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001172487694 1074128098 /nfs/dbraw/zinc/12/80/98/1074128098.db2.gz DGCMURDOYAKEPU-XIRDDKMYSA-N 3 2 434.545 -0.777 20 30 IBEDLP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)NCc2cccc(OCC[NH+]3CCOCC3)c2)C1 ZINC001219567307 1073372769 /nfs/dbraw/zinc/37/27/69/1073372769.db2.gz FRRUEANBEVBGSP-MSOLQXFVSA-N 2 2 427.523 -0.280 20 30 IBEDLP C#CC[NH+]1CCC(NC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC001220580186 1073400394 /nfs/dbraw/zinc/40/03/94/1073400394.db2.gz CQGXQAFKVXZQRR-UHFFFAOYSA-N 2 2 434.566 -0.070 20 30 IBEDLP N#Cc1ccccc1C[C@H]([NH3+])CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(N)=O ZINC001221347610 1073424391 /nfs/dbraw/zinc/42/43/91/1073424391.db2.gz AKIWGQVOKNQFBB-WDSOQIARSA-N 2 2 437.504 -0.255 20 30 IBEDLP N#Cc1ccccc1C[C@H]([NH3+])CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(N)=O ZINC001221347610 1073424379 /nfs/dbraw/zinc/42/43/79/1073424379.db2.gz AKIWGQVOKNQFBB-WDSOQIARSA-N 2 2 437.504 -0.255 20 30 IBEDLP N#Cc1ccccc1[C@H]1C[NH2+]C[C@@H]1C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(N)=O ZINC001221348089 1073425441 /nfs/dbraw/zinc/42/54/41/1073425441.db2.gz GAFMSQFIJDFMHE-FYQPLNBISA-N 2 2 449.515 -0.212 20 30 IBEDLP N#Cc1ccccc1[C@H]1C[NH2+]C[C@@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(N)=O ZINC001221348089 1073425437 /nfs/dbraw/zinc/42/54/37/1073425437.db2.gz GAFMSQFIJDFMHE-FYQPLNBISA-N 2 2 449.515 -0.212 20 30 IBEDLP C#CCC[NH+]1CCN(C(=O)Cn2nc(C(=O)N3CC[NH+](CCC#C)CC3)ccc2=O)CC1 ZINC001320764752 1074219273 /nfs/dbraw/zinc/21/92/73/1074219273.db2.gz UNSGAEJXJXIQAL-UHFFFAOYSA-N 2 2 438.532 -0.808 20 30 IBEDLP