smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2cccc(N3CCC[C@]4(C3)COCCN(c3cccc(C#N)n3)C4)n2)CC1 ZINC001164665917 719358903 /nfs/dbraw/zinc/35/89/03/719358903.db2.gz ZKQGBHOOGSTGFU-RUZDIDTESA-N 1 0 447.587 2.223 20 30 IEEDRO CSc1nc(Cl)c(C#N)c(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)n1 ZINC001164715623 720165048 /nfs/dbraw/zinc/16/50/48/720165048.db2.gz VJMURFPYRQHVKT-OAHLLOKOSA-N 1 0 448.984 2.068 20 30 IEEDRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1ccc(C3(C#N)CCOCC3)cn1)CCC2 ZINC001164813899 720235218 /nfs/dbraw/zinc/23/52/18/720235218.db2.gz REWPECUAVCNPHT-UHFFFAOYSA-N 1 0 436.560 2.461 20 30 IEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1Cc2nccn2C[C@@H](C[NH+](C)C)C1 ZINC001164726629 720519422 /nfs/dbraw/zinc/51/94/22/720519422.db2.gz CDLJECMDPDPZJZ-QGZVFWFLSA-N 1 0 425.609 2.492 20 30 IEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCc2ncc(C[NH+]3CCCC3)n2CC1 ZINC001164736334 720582970 /nfs/dbraw/zinc/58/29/70/720582970.db2.gz JBCZAELPGDZXSZ-GOSISDBHSA-N 1 0 445.527 2.265 20 30 IEEDRO CCOC(=O)c1cc(C)nc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1C#N ZINC001164740301 720820336 /nfs/dbraw/zinc/82/03/36/720820336.db2.gz KBTUVZUMIKUQTH-NNMXDRDESA-N 1 0 449.559 2.409 20 30 IEEDRO N#Cc1ncc(N2CC[C@@]3(C2)C[N@H+](CC2CC2)C[C@H]3COCc2cccnc2)nc1C#N ZINC001164754279 720916559 /nfs/dbraw/zinc/91/65/59/720916559.db2.gz VVHNEYYNOJMGAM-RDPSFJRHSA-N 1 0 429.528 2.370 20 30 IEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(C(F)(F)c3cnc(Cl)cc3C#N)CC2)C1 ZINC001164872871 721280780 /nfs/dbraw/zinc/28/07/80/721280780.db2.gz GZKCCRHQDLDSAK-UHFFFAOYSA-N 1 0 441.910 2.159 20 30 IEEDRO CNC(=O)C[N@@H+]1CCCC12CCN(C(F)(F)c1cc(OC)nc(Cl)c1C#N)CC2 ZINC001164686755 719730189 /nfs/dbraw/zinc/73/01/89/719730189.db2.gz RCDRRGRTGNJWOK-UHFFFAOYSA-N 1 0 427.883 2.341 20 30 IEEDRO Cn1nnc2c1CCN(c1nc(-c3ccncc3)ccc1C#N)[C@@H]2COCC[NH+]1CCCC1 ZINC001164715799 720195315 /nfs/dbraw/zinc/19/53/15/720195315.db2.gz NFXUGOCMHUBXMW-JOCHJYFZSA-N 1 0 444.543 2.360 20 30 IEEDRO CCOC(=O)c1cc(C)nc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1C#N ZINC001164740303 720820212 /nfs/dbraw/zinc/82/02/12/720820212.db2.gz KBTUVZUMIKUQTH-WOIUINJBSA-N 1 0 449.559 2.409 20 30 IEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3nc(Cl)c(Cl)cc3C#N)CC2)C1 ZINC001164868558 721274696 /nfs/dbraw/zinc/27/46/96/721274696.db2.gz BWKBIWKXMVIJQG-UHFFFAOYSA-N 1 0 426.348 2.267 20 30 IEEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4ccc(C5(C#N)CCOCC5)cn4)C3)O2)CC1 ZINC001164899816 721430170 /nfs/dbraw/zinc/43/01/70/721430170.db2.gz ZEBMUVHLZJDIKI-WIOPSUGQSA-N 1 0 439.604 2.419 20 30 IEEDRO CC(C)N(C)Cc1nn(-c2nccnc2[C@H](C#N)C(=O)OC(C)(C)C)c2c1CC[NH2+]C2 ZINC001164679526 719647381 /nfs/dbraw/zinc/64/73/81/719647381.db2.gz FKJSWVGGHVFDDW-INIZCTEOSA-N 1 0 425.537 2.097 20 30 IEEDRO CCOC(=O)c1cc(C)nc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c1C#N ZINC001164819607 720307637 /nfs/dbraw/zinc/30/76/37/720307637.db2.gz DZDNMWPDXQTJKH-SFTDATJTSA-N 1 0 439.560 2.350 20 30 IEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1Cc2nccn2C[C@H](C[NH+](C)C)C1 ZINC001164726618 720519249 /nfs/dbraw/zinc/51/92/49/720519249.db2.gz CDLJECMDPDPZJZ-KRWDZBQOSA-N 1 0 425.609 2.492 20 30 IEEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3ccc([C@@H](C#N)c4ccccc4F)nn3)CC[C@H]2C1 ZINC001164854078 720863692 /nfs/dbraw/zinc/86/36/92/720863692.db2.gz IYABYPUMDKXCEI-LQBOVUBWSA-N 1 0 425.508 2.445 20 30 IEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2ccc([C@@H](C#N)c4ccccc4F)nn2)CC3)CC1 ZINC001164799199 721515799 /nfs/dbraw/zinc/51/57/99/721515799.db2.gz YEMRBRORPPWPJG-FQEVSTJZSA-N 1 0 446.534 2.235 20 30 IEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCCC12CC[NH+](CC(=O)N(C)C)CC2 ZINC001165011887 721734732 /nfs/dbraw/zinc/73/47/32/721734732.db2.gz VYKVEVYOODZRPF-UHFFFAOYSA-N 1 0 433.940 2.306 20 30 IEEDRO CCOC(=O)c1cc(C)nc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1C#N ZINC001164740299 720820117 /nfs/dbraw/zinc/82/01/17/720820117.db2.gz KBTUVZUMIKUQTH-CNNODRBYSA-N 1 0 449.559 2.409 20 30 IEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@@H]2C1 ZINC001164770771 721202253 /nfs/dbraw/zinc/20/22/53/721202253.db2.gz OIFRAOCKDRHALH-IPMKNSEASA-N 1 0 445.527 2.102 20 30 IEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3c(C#N)cnc4cnc(Cl)cc43)CC2)C1 ZINC001164869382 721265217 /nfs/dbraw/zinc/26/52/17/721265217.db2.gz MUFKEALWBOUJLL-UHFFFAOYSA-N 1 0 442.951 2.162 20 30 IEEDRO CSc1nc(Cl)c(C#N)c(N2CC[C@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)n1 ZINC001164890508 721380050 /nfs/dbraw/zinc/38/00/50/721380050.db2.gz NRAUGYRBXHGQCR-YWZLYKJASA-N 1 0 437.013 2.489 20 30 IEEDRO C[NH+]1CCN(c2ccc(N3CCC[C@@]4(C3)COCCN(c3cccc(C#N)c3)C4)nn2)CC1 ZINC001165005525 722258357 /nfs/dbraw/zinc/25/83/57/722258357.db2.gz XUVJZFKKRREBPC-RUZDIDTESA-N 1 0 447.587 2.223 20 30 IEEDRO N#Cc1cccc(-c2cc(C(F)(F)N3CC(=O)NC4(CC[NH2+]CC4)C3)c(Cl)nn2)c1 ZINC001164394134 718809933 /nfs/dbraw/zinc/80/99/33/718809933.db2.gz YJOGLTHMTPRJRB-UHFFFAOYSA-N 1 0 432.862 2.272 20 30 IEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1-n1nc(CN(C)C(C)C)c2c1C[NH2+]CC2 ZINC001164680142 719641268 /nfs/dbraw/zinc/64/12/68/719641268.db2.gz PRLKWPFVMISKDJ-MRXNPFEDSA-N 1 0 433.516 2.082 20 30 IEEDRO C[N@H+](Cc1ccc(N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)nc1)C1CC1 ZINC001164695197 719784311 /nfs/dbraw/zinc/78/43/11/719784311.db2.gz KAJLNGMIBGWINQ-VWLOTQADSA-N 1 0 447.539 2.186 20 30 IEEDRO CSc1nc(Cl)c(C#N)c(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)n1 ZINC001164715621 720164007 /nfs/dbraw/zinc/16/40/07/720164007.db2.gz VJMURFPYRQHVKT-HNNXBMFYSA-N 1 0 448.984 2.068 20 30 IEEDRO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CCc2ncc(C[NH+]3CCCC3)n2CC1 ZINC001164736323 720589247 /nfs/dbraw/zinc/58/92/47/720589247.db2.gz IKSOCOZLNPBROV-GOSISDBHSA-N 1 0 437.548 2.280 20 30 IEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1N1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@H]2C1 ZINC001164764458 721103777 /nfs/dbraw/zinc/10/37/77/721103777.db2.gz HTKJWDRSQBIZRE-RDJZCZTQSA-N 1 0 428.924 2.475 20 30 IEEDRO Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4nccnc4[C@@H](C#N)C(=O)OC(C)(C)C)C[C@H]3C2)cn1 ZINC001164772831 721225910 /nfs/dbraw/zinc/22/59/10/721225910.db2.gz VEJAIVFQVJKHKI-GUDVDZBRSA-N 1 0 437.548 2.117 20 30 IEEDRO CSc1nc(Cl)c(C#N)c(N2CC[C@@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)n1 ZINC001164890501 721379841 /nfs/dbraw/zinc/37/98/41/721379841.db2.gz NRAUGYRBXHGQCR-FOIQADDNSA-N 1 0 437.013 2.489 20 30 IEEDRO Cc1ccc([C@@H](C#N)c2ccc(N3CCn4cc(CN5CC[NH+](C)CC5)nc4C3)nn2)cc1 ZINC001164796620 721509340 /nfs/dbraw/zinc/50/93/40/721509340.db2.gz UPCYZRKLLIOYQN-JOCHJYFZSA-N 1 0 442.571 2.405 20 30 IEEDRO C[NH+]1CCN(c2ccc(N3CCC[C@]4(C3)COCCN(c3cccc(C#N)c3)C4)nn2)CC1 ZINC001165005526 722258313 /nfs/dbraw/zinc/25/83/13/722258313.db2.gz XUVJZFKKRREBPC-VWLOTQADSA-N 1 0 447.587 2.223 20 30 IEEDRO C[N@H+](Cc1ccc(N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)nc1)C1CC1 ZINC001164695196 719783432 /nfs/dbraw/zinc/78/34/32/719783432.db2.gz KAJLNGMIBGWINQ-RUZDIDTESA-N 1 0 447.539 2.186 20 30 IEEDRO N#Cc1ncc(N2CC[C@]3(C2)C[N@H+](CC2CC2)C[C@@H]3COCc2cccnc2)nc1C#N ZINC001164754278 720915916 /nfs/dbraw/zinc/91/59/16/720915916.db2.gz VVHNEYYNOJMGAM-HYBUGGRVSA-N 1 0 429.528 2.370 20 30 IEEDRO N#Cc1ncc(N2CC[C@]3(C2)C[N@H+](CC2CC2)C[C@H]3COCc2cccnc2)nc1C#N ZINC001164754277 720917385 /nfs/dbraw/zinc/91/73/85/720917385.db2.gz VVHNEYYNOJMGAM-GBXCKJPGSA-N 1 0 429.528 2.370 20 30 IEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@H]2C1 ZINC001164770758 721201108 /nfs/dbraw/zinc/20/11/08/721201108.db2.gz OIFRAOCKDRHALH-GBESFXJTSA-N 1 0 445.527 2.102 20 30 IEEDRO CSc1nc(Cl)c(C=NO)c(N2CCCn3cnc(COCC[NH+](C)C)c3C2)n1 ZINC001164999531 722251649 /nfs/dbraw/zinc/25/16/49/722251649.db2.gz AFPKYAIZGLMKCY-UHFFFAOYSA-N 1 0 439.973 2.345 20 30 IEEDRO CCOC(=O)c1cc(C)nc(N2CCCn3cnc(COCC[NH+](C)C)c3C2)c1C#N ZINC001165000251 722252136 /nfs/dbraw/zinc/25/21/36/722252136.db2.gz MYLDCWROQVLUQT-UHFFFAOYSA-N 1 0 426.521 2.123 20 30 IEEDRO N#Cc1cnn2c1[nH]c(C[NH2+][C@]1(CO)CCc3cc(Br)ccc3C1)cc2=O ZINC001559998111 1126207285 /nfs/dbraw/zinc/20/72/85/1126207285.db2.gz RFGICGTYQGWNAJ-LJQANCHMSA-N 1 0 428.290 2.079 20 30 IEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1[C@H]2C[NH2+]C[C@H]2C[C@H]1C(=O)OCC ZINC001164617365 719015940 /nfs/dbraw/zinc/01/59/40/719015940.db2.gz NPERCRODQHZGBE-XBFCOCLRSA-N 1 0 442.850 2.058 20 30 IEEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3ccc([C@H](C#N)c4ccccc4F)nn3)CC[C@H]2C1 ZINC001164854079 720863431 /nfs/dbraw/zinc/86/34/31/720863431.db2.gz IYABYPUMDKXCEI-LRXVAGHRSA-N 1 0 425.508 2.445 20 30 IEEDRO Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4nccnc4[C@H](C#N)C(=O)OC(C)(C)C)C[C@@H]3C2)cn1 ZINC001164772833 721224628 /nfs/dbraw/zinc/22/46/28/721224628.db2.gz VEJAIVFQVJKHKI-QYZOEREBSA-N 1 0 437.548 2.117 20 30 IEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(C(F)(F)c3ccc(C#N)c(Cl)n3)CC2)C1 ZINC001164877113 721262686 /nfs/dbraw/zinc/26/26/86/721262686.db2.gz QCKANFWURWHAPR-UHFFFAOYSA-N 1 0 441.910 2.159 20 30 IEEDRO CSc1nc(Cl)c(C=NO)c(N2CCCC23CC[NH+](CC(=O)N(C)C)CC3)n1 ZINC001165011179 721733813 /nfs/dbraw/zinc/73/38/13/721733813.db2.gz OUJURYFASLXREU-UHFFFAOYSA-N 1 0 426.974 2.183 20 30 IEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1[C@H]2C[NH2+]C[C@@H]2C[C@H]1C(=O)OCC ZINC001164617364 719016219 /nfs/dbraw/zinc/01/62/19/719016219.db2.gz NPERCRODQHZGBE-UBHSHLNASA-N 1 0 442.850 2.058 20 30 IEEDRO CCOC(=O)c1cc(C)nc(N2CC[C@@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c1C#N ZINC001164819605 720307816 /nfs/dbraw/zinc/30/78/16/720307816.db2.gz DZDNMWPDXQTJKH-NHCUHLMSSA-N 1 0 439.560 2.350 20 30 IEEDRO CC(C)(C)OC(=O)[C@@H](C#N)c1nccnc1N1CCc2ncc(C[NH+]3CCCC3)n2CC1 ZINC001164736324 720589618 /nfs/dbraw/zinc/58/96/18/720589618.db2.gz IKSOCOZLNPBROV-SFHVURJKSA-N 1 0 437.548 2.280 20 30 IEEDRO Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4nccnc4[C@@H](C#N)C(=O)OC(C)(C)C)C[C@@H]3C2)cn1 ZINC001164772830 721224947 /nfs/dbraw/zinc/22/49/47/721224947.db2.gz VEJAIVFQVJKHKI-CEXWTWQISA-N 1 0 437.548 2.117 20 30 IEEDRO Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4nccnc4[C@H](C#N)C(=O)OC(C)(C)C)C[C@H]3C2)cn1 ZINC001164772832 721225411 /nfs/dbraw/zinc/22/54/11/721225411.db2.gz VEJAIVFQVJKHKI-QRVBRYPASA-N 1 0 437.548 2.117 20 30 IEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(C(F)(F)c3cnc(Cl)c(C#N)c3)CC2)C1 ZINC001164869404 721274511 /nfs/dbraw/zinc/27/45/11/721274511.db2.gz NNPBOQVCFRPPQJ-UHFFFAOYSA-N 1 0 441.910 2.159 20 30 IEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(C(F)(F)c3nc(Cl)ccc3C#N)CC2)C1 ZINC001164872778 721276008 /nfs/dbraw/zinc/27/60/08/721276008.db2.gz FVQXZGFIYIPVAB-UHFFFAOYSA-N 1 0 441.910 2.159 20 30 IEEDRO CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4ccc(C5(C#N)CCOCC5)cn4)C3)O2)CC1 ZINC001164899813 721429969 /nfs/dbraw/zinc/42/99/69/721429969.db2.gz ZEBMUVHLZJDIKI-RCZVLFRGSA-N 1 0 439.604 2.419 20 30 IEEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4ccc(C5(C#N)CCOCC5)cn4)C3)O2)CC1 ZINC001164899811 721430248 /nfs/dbraw/zinc/43/02/48/721430248.db2.gz ZEBMUVHLZJDIKI-DHLKQENFSA-N 1 0 439.604 2.419 20 30 IEEDRO Cc1ccc([C@H](C#N)c2ccc(N3CCn4cc(CN5CC[NH+](C)CC5)nc4C3)nn2)cc1 ZINC001164796621 721509692 /nfs/dbraw/zinc/50/96/92/721509692.db2.gz 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