smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN3CC[NH2+]C[C@H]3C2)cc1 ZINC001164407377 718839214 /nfs/dbraw/zinc/83/92/14/718839214.db2.gz VMIUSOSZFXFLAM-PGRDOPGGSA-N 1 0 462.579 2.071 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1cc(C#N)cc(Cl)n1)[C@@H]2COCC[NH+]1CCCC1 ZINC001164719897 720184714 /nfs/dbraw/zinc/18/47/14/720184714.db2.gz YGDAMUKGCSOUKJ-MRXNPFEDSA-N 1 0 451.909 2.496 20 30 JEEDRO Cn1nnc2c1CCN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)[C@@H]2COCC[NH+]1CCCC1 ZINC001164713879 720191925 /nfs/dbraw/zinc/19/19/25/720191925.db2.gz FFGSPSRTZYWVBC-HXUWFJFHSA-N 1 0 466.590 2.283 20 30 JEEDRO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCn2c(=O)cc(C[N@H+](C)C(C)C)nc2C1 ZINC001164813275 720237132 /nfs/dbraw/zinc/23/71/32/720237132.db2.gz MHEPEUUWPITJOT-SFHVURJKSA-N 1 0 475.553 2.217 20 30 JEEDRO COc1cc(C(F)(F)N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)c(C#N)c(Cl)n1 ZINC001164749886 720957869 /nfs/dbraw/zinc/95/78/69/720957869.db2.gz IDAOCCDETUXALZ-UHFFFAOYSA-N 1 0 454.865 2.002 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@]2(C1)CCC[C@@H](C[NH+]1CCN(C)CC1)O2 ZINC001164895766 721435805 /nfs/dbraw/zinc/43/58/05/721435805.db2.gz PHWILFUIVQBMEB-UNVFRBQDSA-N 1 0 478.597 2.175 20 30 JEEDRO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN3CC[NH2+]C[C@@H]3C2)cc1C ZINC001164407356 718839434 /nfs/dbraw/zinc/83/94/34/718839434.db2.gz VJGWDRKGYDRPFB-AUSIDOKSSA-N 1 0 476.606 2.379 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1ccc(Cl)nc1C#N)[C@H]2COCC[NH+]1CCCC1 ZINC001164715904 720176390 /nfs/dbraw/zinc/17/63/90/720176390.db2.gz DHEOKIMYJKHUBP-KRWDZBQOSA-N 1 0 451.909 2.496 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1cc(Cl)nc(C#N)c1)[C@H]2COCC[NH+]1CCCC1 ZINC001164719968 720181117 /nfs/dbraw/zinc/18/11/17/720181117.db2.gz ZCVJZWQKZAQZKS-KRWDZBQOSA-N 1 0 451.909 2.496 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1nc(Cl)ccc1C#N)[C@@H]2COCC[NH+]1CCCC1 ZINC001164719582 720183539 /nfs/dbraw/zinc/18/35/39/720183539.db2.gz WJVOHQYBKHABFZ-MRXNPFEDSA-N 1 0 451.909 2.496 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCn2c(=O)cc(C[N@H+](C)C(C)C)nc2C1 ZINC001164813270 720236471 /nfs/dbraw/zinc/23/64/71/720236471.db2.gz MHEPEUUWPITJOT-GOSISDBHSA-N 1 0 475.553 2.217 20 30 JEEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2nccnc2[C@H](C#N)C(=O)OC(C)(C)C)CC1 ZINC001164827993 720347946 /nfs/dbraw/zinc/34/79/46/720347946.db2.gz NRBJSSOFRFWCBL-XUVXKRRUSA-N 1 0 468.602 2.337 20 30 JEEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2nccnc2[C@@H](C#N)C(=O)OC(C)(C)C)CC1 ZINC001164827992 720348197 /nfs/dbraw/zinc/34/81/97/720348197.db2.gz NRBJSSOFRFWCBL-VAMGGRTRSA-N 1 0 468.602 2.337 20 30 JEEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4nccnc4[C@H](C#N)C(=O)OC(C)(C)C)C3)O2)CC1 ZINC001164896100 721443737 /nfs/dbraw/zinc/44/37/37/721443737.db2.gz QLTRAFDJCXJTKE-RLSLOFABSA-N 1 0 470.618 2.191 20 30 JEEDRO C[NH+](C)CCOCc1ncn2c1CN(c1nccnc1[C@H](C#N)C(=O)OC(C)(C)C)CCC2 ZINC001165003456 722257424 /nfs/dbraw/zinc/25/74/24/722257424.db2.gz DOXUQHGXDDEZPF-KRWDZBQOSA-N 1 0 455.563 2.110 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1ccnc(Cl)c1C#N)[C@H]2COCC[NH+]1CCCC1 ZINC001164715296 720169885 /nfs/dbraw/zinc/16/98/85/720169885.db2.gz UMCCIHFKCGFUOF-KRWDZBQOSA-N 1 0 451.909 2.496 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1cc(Cl)nc(C#N)c1)[C@@H]2COCC[NH+]1CCCC1 ZINC001164719970 720180688 /nfs/dbraw/zinc/18/06/88/720180688.db2.gz ZCVJZWQKZAQZKS-QGZVFWFLSA-N 1 0 451.909 2.496 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1cnc(Cl)c(C#N)c1)[C@@H]2COCC[NH+]1CCCC1 ZINC001164716557 720183092 /nfs/dbraw/zinc/18/30/92/720183092.db2.gz HIYTZFSUBMTOKO-QGZVFWFLSA-N 1 0 451.909 2.496 20 30 JEEDRO Cc1nc(CN2CCN(C)C3(CCN(c4ncc5c(c4C#N)CCC[NH2+]C5)CC3)C2=O)cs1 ZINC001164823247 720358789 /nfs/dbraw/zinc/35/87/89/720358789.db2.gz CQROVYBHMLFGDO-UHFFFAOYSA-N 1 0 465.627 2.067 20 30 JEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164742310 720727536 /nfs/dbraw/zinc/72/75/36/720727536.db2.gz OBNJFDPUQGTIFP-MOPGFXCFSA-N 1 0 451.603 2.229 20 30 JEEDRO CSc1nc(Cl)c(C=NO)c(N2CC[C@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)n1 ZINC001164884971 721396205 /nfs/dbraw/zinc/39/62/05/721396205.db2.gz BGNWSBWUAZUQPV-QRWLVFNGSA-N 1 0 455.028 2.425 20 30 JEEDRO COc1cc(C(F)(F)N2CCn3cc(CN4CC[NH+](C)CC4)nc3C2)c(C#N)c(Cl)n1 ZINC001164797329 721515851 /nfs/dbraw/zinc/51/58/51/721515851.db2.gz KHYVHEXUQNSPGT-UHFFFAOYSA-N 1 0 451.909 2.124 20 30 JEEDRO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCn2cnc(COCC[NH+](C)C)c2C1 ZINC001165004938 722256205 /nfs/dbraw/zinc/25/62/05/722256205.db2.gz YBOWDCDIQXGSJV-KRWDZBQOSA-N 1 0 463.542 2.095 20 30 JEEDRO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN3CC[NH2+]C[C@@H]3C2)cc1 ZINC001164407380 718839189 /nfs/dbraw/zinc/83/91/89/718839189.db2.gz VMIUSOSZFXFLAM-XMSQKQJNSA-N 1 0 462.579 2.071 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1ccnc(Cl)c1C#N)[C@@H]2COCC[NH+]1CCCC1 ZINC001164715302 720169873 /nfs/dbraw/zinc/16/98/73/720169873.db2.gz UMCCIHFKCGFUOF-QGZVFWFLSA-N 1 0 451.909 2.496 20 30 JEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCc2c(nnn2C)[C@@H]1COCC[NH+]1CCCC1 ZINC001164716531 720175143 /nfs/dbraw/zinc/17/51/43/720175143.db2.gz GQORUSSTSQHSSM-SFHVURJKSA-N 1 0 473.965 2.128 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1ccc(Cl)nc1C#N)[C@@H]2COCC[NH+]1CCCC1 ZINC001164715905 720176180 /nfs/dbraw/zinc/17/61/80/720176180.db2.gz DHEOKIMYJKHUBP-QGZVFWFLSA-N 1 0 451.909 2.496 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1cc(C#N)cc(Cl)n1)[C@H]2COCC[NH+]1CCCC1 ZINC001164719896 720184622 /nfs/dbraw/zinc/18/46/22/720184622.db2.gz YGDAMUKGCSOUKJ-INIZCTEOSA-N 1 0 451.909 2.496 20 30 JEEDRO CSc1nc(Cl)c(C=NO)c(N2CCCn3c(=O)cc(C[N@H+](C)C(C)C)nc3C2)n1 ZINC001164812149 720216318 /nfs/dbraw/zinc/21/63/18/720216318.db2.gz FITXKELYNHMHTC-UHFFFAOYSA-N 1 0 451.984 2.467 20 30 JEEDRO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164752840 720854130 /nfs/dbraw/zinc/85/41/30/720854130.db2.gz UTHGSKCFUKZQIT-PLACYPQZSA-N 1 0 478.601 2.396 20 30 JEEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4nccnc4[C@@H](C#N)C(=O)OC(C)(C)C)C3)O2)CC1 ZINC001164896102 721443375 /nfs/dbraw/zinc/44/33/75/721443375.db2.gz QLTRAFDJCXJTKE-WZOHSFFVSA-N 1 0 470.618 2.191 20 30 JEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCc2c(nnn2C)[C@@H]1COCC[NH+]1CCCC1 ZINC001164716117 720189201 /nfs/dbraw/zinc/18/92/01/720189201.db2.gz PCTDNGFRJHNAQQ-NRFANRHFSA-N 1 0 496.688 2.442 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1cnc(Cl)cc1C#N)[C@@H]2COCC[NH+]1CCCC1 ZINC001164716149 720191188 /nfs/dbraw/zinc/19/11/88/720191188.db2.gz PDVFMEHHFZZGNY-QGZVFWFLSA-N 1 0 451.909 2.496 20 30 JEEDRO Cn1nnc2c1CCN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)[C@H]2COCC[NH+]1CCCC1 ZINC001164713858 720192023 /nfs/dbraw/zinc/19/20/23/720192023.db2.gz FFGSPSRTZYWVBC-FQEVSTJZSA-N 1 0 466.590 2.283 20 30 JEEDRO Cc1ccc([C@@H](C#N)c2ccc(N3CCC4(CC3)COCC[N@@H+](CC(=O)N(C)C)C4)nn2)cc1 ZINC001164873248 721264140 /nfs/dbraw/zinc/26/41/40/721264140.db2.gz HDGCFSRFBAPMPY-JOCHJYFZSA-N 1 0 462.598 2.448 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@]2(C1)CCC[C@H](C[NH+]1CCN(C)CC1)O2 ZINC001164895767 721435310 /nfs/dbraw/zinc/43/53/10/721435310.db2.gz PHWILFUIVQBMEB-XMERXJNXSA-N 1 0 478.597 2.175 20 30 JEEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4nccnc4[C@H](C#N)C(=O)OC(C)(C)C)C3)O2)CC1 ZINC001164896104 721443598 /nfs/dbraw/zinc/44/35/98/721443598.db2.gz QLTRAFDJCXJTKE-ZYLNGJIFSA-N 1 0 470.618 2.191 20 30 JEEDRO N#C[C@H](c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@@H]2C1)S(=O)(=O)c1ccc(Cl)cc1 ZINC001164403434 718839146 /nfs/dbraw/zinc/83/91/46/718839146.db2.gz ITQQSUJWMNUVEL-DYESRHJHSA-N 1 0 482.997 2.416 20 30 JEEDRO N#C[C@@H](c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@H]2C1)S(=O)(=O)c1ccc(Cl)cc1 ZINC001164403437 718839226 /nfs/dbraw/zinc/83/92/26/718839226.db2.gz ITQQSUJWMNUVEL-UWJYYQICSA-N 1 0 482.997 2.416 20 30 JEEDRO N#C[C@H](c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@H]2C1)S(=O)(=O)c1ccc(Cl)cc1 ZINC001164403435 718839242 /nfs/dbraw/zinc/83/92/42/718839242.db2.gz ITQQSUJWMNUVEL-LAUBAEHRSA-N 1 0 482.997 2.416 20 30 JEEDRO Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN3CC[NH2+]C[C@H]3C2)cc1C ZINC001164407359 718839659 /nfs/dbraw/zinc/83/96/59/718839659.db2.gz VJGWDRKGYDRPFB-CVDCTZTESA-N 1 0 476.606 2.379 20 30 JEEDRO Cn1nnc2c1CCN(c1c(C#N)cnc3cnc(Cl)cc31)[C@@H]2COCC[NH+]1CCCC1 ZINC001164713991 720171893 /nfs/dbraw/zinc/17/18/93/720171893.db2.gz NDOLUICWGWFIGV-LJQANCHMSA-N 1 0 452.950 2.500 20 30 JEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCc2c(nnn2C)[C@H]1COCC[NH+]1CCCC1 ZINC001164716128 720189068 /nfs/dbraw/zinc/18/90/68/720189068.db2.gz PCTDNGFRJHNAQQ-OAQYLSRUSA-N 1 0 496.688 2.442 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1cnc(Cl)cc1C#N)[C@H]2COCC[NH+]1CCCC1 ZINC001164716145 720191734 /nfs/dbraw/zinc/19/17/34/720191734.db2.gz PDVFMEHHFZZGNY-KRWDZBQOSA-N 1 0 451.909 2.496 20 30 JEEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1nccnc1[C@@H](C#N)C(=O)OC(C)(C)C)CCC2 ZINC001164812708 720241651 /nfs/dbraw/zinc/24/16/51/720241651.db2.gz HQMGDADHZYQLGU-GOSISDBHSA-N 1 0 467.574 2.233 20 30 JEEDRO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164879036 721168746 /nfs/dbraw/zinc/16/87/46/721168746.db2.gz RLEKAZFTNPIQEM-VAMGGRTRSA-N 1 0 450.543 2.300 20 30 JEEDRO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164879038 721169722 /nfs/dbraw/zinc/16/97/22/721169722.db2.gz RLEKAZFTNPIQEM-XUVXKRRUSA-N 1 0 450.543 2.300 20 30 JEEDRO COc1cc(C(F)(F)N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)c(C#N)c(Cl)n1 ZINC001164872459 721278168 /nfs/dbraw/zinc/27/81/68/721278168.db2.gz DLQJZFBUDWFYEG-UHFFFAOYSA-N 1 0 471.936 2.167 20 30 JEEDRO Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN3CC[NH2+]C[C@@H]3C2)cc1C ZINC001164407362 718839585 /nfs/dbraw/zinc/83/95/85/718839585.db2.gz VJGWDRKGYDRPFB-XXBNENTESA-N 1 0 476.606 2.379 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@H]2[C@@H]1CCC(=O)N2CC1CC[NH+](C)CC1 ZINC001164822881 720339601 /nfs/dbraw/zinc/33/96/01/720339601.db2.gz GAQRWEMUBACSRF-COPCDDAFSA-N 1 0 476.581 2.321 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164872786 721147243 /nfs/dbraw/zinc/14/72/43/721147243.db2.gz IJUBFSWGPMDUMC-SLFFLAALSA-N 1 0 458.522 2.285 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164872781 721147639 /nfs/dbraw/zinc/14/76/39/721147639.db2.gz IJUBFSWGPMDUMC-HSALFYBXSA-N 1 0 458.522 2.285 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@]2(C1)CCC[C@H](C[NH+]1CCN(C)CC1)O2 ZINC001164895764 721435611 /nfs/dbraw/zinc/43/56/11/721435611.db2.gz PHWILFUIVQBMEB-KYTVRQNUSA-N 1 0 478.597 2.175 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@]2(C1)CCC[C@@H](C[NH+]1CCN(C)CC1)O2 ZINC001164895765 721435893 /nfs/dbraw/zinc/43/58/93/721435893.db2.gz PHWILFUIVQBMEB-OUDXUNEISA-N 1 0 478.597 2.175 20 30 JEEDRO N#C[C@@H](c1nc2ccccc2nc1N1CCN2CC[NH2+]C[C@@H]2C1)S(=O)(=O)c1ccc(Cl)cc1 ZINC001164403436 718839301 /nfs/dbraw/zinc/83/93/01/718839301.db2.gz ITQQSUJWMNUVEL-UTKZUKDTSA-N 1 0 482.997 2.416 20 30 JEEDRO N#Cc1ccc(N2C[C@@]3(COCCN(c4cccc(OCC[NH+]5CCCC5)n4)C3)OCC2=O)cc1 ZINC001164692086 719783660 /nfs/dbraw/zinc/78/36/60/719783660.db2.gz RLGCTIAVLHDQJZ-SANMLTNESA-N 1 0 477.565 2.067 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1cnc(Cl)c(C#N)c1)[C@H]2COCC[NH+]1CCCC1 ZINC001164716556 720182704 /nfs/dbraw/zinc/18/27/04/720182704.db2.gz HIYTZFSUBMTOKO-KRWDZBQOSA-N 1 0 451.909 2.496 20 30 JEEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2nccnc2[C@@H](C#N)C(=O)OC(C)(C)C)CC1 ZINC001164827991 720347443 /nfs/dbraw/zinc/34/74/43/720347443.db2.gz NRBJSSOFRFWCBL-AQNXPRMDSA-N 1 0 468.602 2.337 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164748747 720848040 /nfs/dbraw/zinc/84/80/40/720848040.db2.gz UUJHPNORJAALCK-XFGYDDDFSA-N 1 0 486.580 2.381 20 30 JEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCc2c(nnn2C)[C@H]1COCC[NH+]1CCCC1 ZINC001164716530 720175521 /nfs/dbraw/zinc/17/55/21/720175521.db2.gz GQORUSSTSQHSSM-GOSISDBHSA-N 1 0 473.965 2.128 20 30 JEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC001164742317 720727359 /nfs/dbraw/zinc/72/73/59/720727359.db2.gz OBNJFDPUQGTIFP-RBUKOAKNSA-N 1 0 451.603 2.229 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164872789 721146749 /nfs/dbraw/zinc/14/67/49/721146749.db2.gz IJUBFSWGPMDUMC-VAMGGRTRSA-N 1 0 458.522 2.285 20 30 JEEDRO Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN3CC[NH2+]C[C@@H]3C2)cc1 ZINC001164407375 718839232 /nfs/dbraw/zinc/83/92/32/718839232.db2.gz VMIUSOSZFXFLAM-GCJKJVERSA-N 1 0 462.579 2.071 20 30 JEEDRO N#Cc1ccc(N2C[C@]3(COCCN(c4cccc(OCC[NH+]5CCCC5)n4)C3)OCC2=O)cc1 ZINC001164692083 719784084 /nfs/dbraw/zinc/78/40/84/719784084.db2.gz RLGCTIAVLHDQJZ-AREMUKBSSA-N 1 0 477.565 2.067 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1ccc(C#N)c(Cl)n1)[C@@H]2COCC[NH+]1CCCC1 ZINC001164715763 720167906 /nfs/dbraw/zinc/16/79/06/720167906.db2.gz WKMCJXTYWOJLOS-MRXNPFEDSA-N 1 0 451.909 2.496 20 30 JEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164742315 720728037 /nfs/dbraw/zinc/72/80/37/720728037.db2.gz OBNJFDPUQGTIFP-OALUTQOASA-N 1 0 451.603 2.229 20 30 JEEDRO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164879035 721169253 /nfs/dbraw/zinc/16/92/53/721169253.db2.gz RLEKAZFTNPIQEM-SLFFLAALSA-N 1 0 450.543 2.300 20 30 JEEDRO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164879029 721169958 /nfs/dbraw/zinc/16/99/58/721169958.db2.gz RLEKAZFTNPIQEM-HSALFYBXSA-N 1 0 450.543 2.300 20 30 JEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ccc([C@@H](C#N)c4ccccc4F)nn3)CC2)C1 ZINC001164872955 721278421 /nfs/dbraw/zinc/27/84/21/721278421.db2.gz JSIDGEIPRJPRKU-FQEVSTJZSA-N 1 0 466.561 2.278 20 30 JEEDRO CSc1nc(Cl)c(C=NO)c(N2CC[C@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)n1 ZINC001164884972 721396314 /nfs/dbraw/zinc/39/63/14/721396314.db2.gz BGNWSBWUAZUQPV-YWZLYKJASA-N 1 0 455.028 2.425 20 30 JEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCn2cc(CN3CC[NH+](C)CC3)nc2C1 ZINC001164797746 721515748 /nfs/dbraw/zinc/51/57/48/721515748.db2.gz MHZHHCVTLJZZKO-UHFFFAOYSA-N 1 0 466.662 2.061 20 30 JEEDRO Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN3CC[NH2+]C[C@H]3C2)cc1 ZINC001164407372 718839281 /nfs/dbraw/zinc/83/92/81/718839281.db2.gz VMIUSOSZFXFLAM-AVRDEDQJSA-N 1 0 462.579 2.071 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1cc(Cl)ncc1C#N)[C@@H]2COCC[NH+]1CCCC1 ZINC001164719965 720184688 /nfs/dbraw/zinc/18/46/88/720184688.db2.gz ZBRKVRKLFYUSNP-QGZVFWFLSA-N 1 0 451.909 2.496 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@H]2[C@@H]1CCC(=O)N2CC1CC[NH+](C)CC1 ZINC001164822876 720339651 /nfs/dbraw/zinc/33/96/51/720339651.db2.gz GAQRWEMUBACSRF-BVYCBKJFSA-N 1 0 476.581 2.321 20 30 JEEDRO CSc1nc(Cl)c(C=NO)c(N2CC[C@@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)n1 ZINC001164884969 721396640 /nfs/dbraw/zinc/39/66/40/721396640.db2.gz BGNWSBWUAZUQPV-FOIQADDNSA-N 1 0 455.028 2.425 20 30 JEEDRO Cn1nnc2c1CCN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)[C@H]2COCC[NH+]1CCCC1 ZINC001164719745 720204619 /nfs/dbraw/zinc/20/46/19/720204619.db2.gz TUFCDRXAPYJQKB-NRFANRHFSA-N 1 0 462.514 2.359 20 30 JEEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2nccnc2[C@H](C#N)C(=O)OC(C)(C)C)CC1 ZINC001164827994 720347922 /nfs/dbraw/zinc/34/79/22/720347922.db2.gz NRBJSSOFRFWCBL-ZCNNSNEGSA-N 1 0 468.602 2.337 20 30 JEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ccc([C@H](C#N)c4ccccc4F)nn3)CC2)C1 ZINC001164872956 721278846 /nfs/dbraw/zinc/27/88/46/721278846.db2.gz JSIDGEIPRJPRKU-HXUWFJFHSA-N 1 0 466.561 2.278 20 30 JEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC2)C1 ZINC001164877393 721292129 /nfs/dbraw/zinc/29/21/29/721292129.db2.gz MSAYRQALYPHRLF-UHFFFAOYSA-N 1 0 452.515 2.022 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1ccc(C#N)c(Cl)n1)[C@H]2COCC[NH+]1CCCC1 ZINC001164715760 720168189 /nfs/dbraw/zinc/16/81/89/720168189.db2.gz WKMCJXTYWOJLOS-INIZCTEOSA-N 1 0 451.909 2.496 20 30 JEEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1nccnc1[C@H](C#N)C(=O)OC(C)(C)C)CCC2 ZINC001164812711 720241540 /nfs/dbraw/zinc/24/15/40/720241540.db2.gz HQMGDADHZYQLGU-SFHVURJKSA-N 1 0 467.574 2.233 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@H]2[C@H]1CCC(=O)N2CC1CC[NH+](C)CC1 ZINC001164822885 720339326 /nfs/dbraw/zinc/33/93/26/720339326.db2.gz GAQRWEMUBACSRF-STZQEDGTSA-N 1 0 476.581 2.321 20 30 JEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164742320 720727990 /nfs/dbraw/zinc/72/79/90/720727990.db2.gz OBNJFDPUQGTIFP-RTBURBONSA-N 1 0 451.603 2.229 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164748742 720847664 /nfs/dbraw/zinc/84/76/64/720847664.db2.gz UUJHPNORJAALCK-GLHSZLCASA-N 1 0 486.580 2.381 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164748733 720847954 /nfs/dbraw/zinc/84/79/54/720847954.db2.gz UUJHPNORJAALCK-DZCCDHAISA-N 1 0 486.580 2.381 20 30 JEEDRO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164752829 720854054 /nfs/dbraw/zinc/85/40/54/720854054.db2.gz UTHGSKCFUKZQIT-DOIPELPJSA-N 1 0 478.601 2.396 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCn2cnc(COCC[NH+](C)C)c2C1 ZINC001165004939 722256466 /nfs/dbraw/zinc/25/64/66/722256466.db2.gz YBOWDCDIQXGSJV-QGZVFWFLSA-N 1 0 463.542 2.095 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1nc(Cl)ccc1C#N)[C@H]2COCC[NH+]1CCCC1 ZINC001164719581 720183410 /nfs/dbraw/zinc/18/34/10/720183410.db2.gz WJVOHQYBKHABFZ-INIZCTEOSA-N 1 0 451.909 2.496 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@H]2[C@H]1CCC(=O)N2CC1CC[NH+](C)CC1 ZINC001164822883 720339082 /nfs/dbraw/zinc/33/90/82/720339082.db2.gz GAQRWEMUBACSRF-QIJUGHKUSA-N 1 0 476.581 2.321 20 30 JEEDRO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164752847 720853996 /nfs/dbraw/zinc/85/39/96/720853996.db2.gz UTHGSKCFUKZQIT-XRXFAXGQSA-N 1 0 478.601 2.396 20 30 JEEDRO CSc1nc(Cl)c(C=NO)c(N2CC[C@@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)n1 ZINC001164884970 721396582 /nfs/dbraw/zinc/39/65/82/721396582.db2.gz BGNWSBWUAZUQPV-MGPUTAFESA-N 1 0 455.028 2.425 20 30 JEEDRO Cn1nnc2c1CCN(C(F)(F)c1cc(Cl)ncc1C#N)[C@H]2COCC[NH+]1CCCC1 ZINC001164719962 720184667 /nfs/dbraw/zinc/18/46/67/720184667.db2.gz ZBRKVRKLFYUSNP-KRWDZBQOSA-N 1 0 451.909 2.496 20 30 JEEDRO Cn1nnc2c1CCN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)[C@@H]2COCC[NH+]1CCCC1 ZINC001164719746 720204865 /nfs/dbraw/zinc/20/48/65/720204865.db2.gz TUFCDRXAPYJQKB-OAQYLSRUSA-N 1 0 462.514 2.359 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164748745 720847579 /nfs/dbraw/zinc/84/75/79/720847579.db2.gz UUJHPNORJAALCK-VLVHOKLOSA-N 1 0 486.580 2.381 20 30 JEEDRO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@@H+]2CC2CC2)C1 ZINC001164752844 720853860 /nfs/dbraw/zinc/85/38/60/720853860.db2.gz UTHGSKCFUKZQIT-UWHLTILDSA-N 1 0 478.601 2.396 20 30 JEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCc2onc(C(=O)NCC[NH+](C)C)c2C1 ZINC001164751572 720958278 /nfs/dbraw/zinc/95/82/78/720958278.db2.gz QHLKDBAXEWQHCQ-UHFFFAOYSA-N 1 0 496.902 2.170 20 30 JEEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4nccnc4[C@@H](C#N)C(=O)OC(C)(C)C)C3)O2)CC1 ZINC001164896089 721443549 /nfs/dbraw/zinc/44/35/49/721443549.db2.gz QLTRAFDJCXJTKE-DFIYOIEZSA-N 1 0 470.618 2.191 20 30 JEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCn2cc(CN3CC[NH+](C)CC3)nc2C1 ZINC001164799222 721515811 /nfs/dbraw/zinc/51/58/11/721515811.db2.gz ZJBJPGDPPJJASN-UHFFFAOYSA-N 1 0 493.946 2.292 20 30 JEEDRO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN3CC[NH2+]C[C@H]3C2)cc1C ZINC001164407360 718839464 /nfs/dbraw/zinc/83/94/64/718839464.db2.gz VJGWDRKGYDRPFB-WMZHIEFXSA-N 1 0 476.606 2.379 20 30 JEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1Cc2ncnn2C2(CC[NH2+]CC2)C1 ZINC001164416041 718885093 /nfs/dbraw/zinc/88/50/93/718885093.db2.gz RHABWMFIDFKPHE-UHFFFAOYSA-N 1 0 451.865 2.019 20 30 JEEDRO Cn1nnc2c1CCN(c1c(C#N)cnc3cnc(Cl)cc31)[C@H]2COCC[NH+]1CCCC1 ZINC001164713986 720172271 /nfs/dbraw/zinc/17/22/71/720172271.db2.gz NDOLUICWGWFIGV-IBGZPJMESA-N 1 0 452.950 2.500 20 30 JEEDRO CSc1nc(Cl)c(C=NO)c(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)n1 ZINC001164715874 720174085 /nfs/dbraw/zinc/17/40/85/720174085.db2.gz CUQYWZQQPGEDTE-HNNXBMFYSA-N 1 0 466.999 2.005 20 30 JEEDRO CSc1nc(Cl)c(C=NO)c(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)n1 ZINC001164715875 720174265 /nfs/dbraw/zinc/17/42/65/720174265.db2.gz CUQYWZQQPGEDTE-OAHLLOKOSA-N 1 0 466.999 2.005 20 30 JEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164872791 721148215 /nfs/dbraw/zinc/14/82/15/721148215.db2.gz IJUBFSWGPMDUMC-XUVXKRRUSA-N 1 0 458.522 2.285 20 30 JEEDRO Cc1ccc([C@H](C#N)c2ccc(N3CCC4(CC3)COCC[N@@H+](CC(=O)N(C)C)C4)nn2)cc1 ZINC001164873252 721264416 /nfs/dbraw/zinc/26/44/16/721264416.db2.gz HDGCFSRFBAPMPY-QFIPXVFZSA-N 1 0 462.598 2.448 20 30 JEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCC2(CC1)COCC[N@H+](CC(=O)N(C)C)C2 ZINC001164873592 721278675 /nfs/dbraw/zinc/27/86/75/721278675.db2.gz OXLDGIXFKMDHCD-UHFFFAOYSA-N 1 0 486.689 2.104 20 30 JEEDRO C[NH+](C)CCOCc1ncn2c1CN(c1nccnc1[C@@H](C#N)C(=O)OC(C)(C)C)CCC2 ZINC001165003460 722257469 /nfs/dbraw/zinc/25/74/69/722257469.db2.gz DOXUQHGXDDEZPF-QGZVFWFLSA-N 1 0 455.563 2.110 20 30 JEEDRO