smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc2ccccc2c(Cl)c1C#N ZINC001164702839 719867058 /nfs/dbraw/zinc/86/70/58/719867058.db2.gz IZPIKZCFBNHYPE-OYHNWAKOSA-N 1 2 428.920 2.993 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc2ccccc2c(Cl)c1C#N ZINC001164702834 719867076 /nfs/dbraw/zinc/86/70/76/719867076.db2.gz IZPIKZCFBNHYPE-IVZQSRNASA-N 1 2 428.920 2.993 20 30 IFEDLO N#Cc1ccc(-c2ccncc2)nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164913506 721792943 /nfs/dbraw/zinc/79/29/43/721792943.db2.gz DWVJBRAOTWQYLB-VWLOTQADSA-N 1 2 442.523 2.518 20 30 IFEDLO N#Cc1ccc(-c2ccncc2)nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164913506 721792946 /nfs/dbraw/zinc/79/29/46/721792946.db2.gz DWVJBRAOTWQYLB-VWLOTQADSA-N 1 2 442.523 2.518 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccc(F)cc2)ccc1C#N ZINC001164704512 719841187 /nfs/dbraw/zinc/84/11/87/719841187.db2.gz RRRACJGYSWLKFJ-HYBUGGRVSA-N 1 2 438.503 2.992 20 30 IFEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cc(C#N)c2cc(Cl)ccc2n1 ZINC001164701214 719876844 /nfs/dbraw/zinc/87/68/44/719876844.db2.gz FYMALXTWHQCBDJ-VGSWGCGISA-N 1 2 428.920 2.993 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4cc(C#N)cc(Cl)n4)CC3)C2=O)cs1 ZINC001164821712 720356850 /nfs/dbraw/zinc/35/68/50/720356850.db2.gz BMDXVLSZVOTZBS-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4cc(C#N)cc(Cl)n4)CC3)C2=O)cs1 ZINC001164821712 720356857 /nfs/dbraw/zinc/35/68/57/720356857.db2.gz BMDXVLSZVOTZBS-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(C)c(C#N)cc4Cl)CC3)C2=O)cs1 ZINC001164821117 720384326 /nfs/dbraw/zinc/38/43/26/720384326.db2.gz DSQWRFBWGAHICE-UHFFFAOYSA-N 1 2 444.992 2.993 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(C)c(C#N)cc4Cl)CC3)C2=O)cs1 ZINC001164821117 720384328 /nfs/dbraw/zinc/38/43/28/720384328.db2.gz DSQWRFBWGAHICE-UHFFFAOYSA-N 1 2 444.992 2.993 20 30 IFEDLO N#Cc1cc(Cl)c(Cl)nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164917050 721783552 /nfs/dbraw/zinc/78/35/52/721783552.db2.gz WFVAQRCHOKJODE-FQEVSTJZSA-N 1 2 434.327 2.763 20 30 IFEDLO N#Cc1cc(Cl)c(Cl)nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164917050 721783557 /nfs/dbraw/zinc/78/35/57/721783557.db2.gz WFVAQRCHOKJODE-FQEVSTJZSA-N 1 2 434.327 2.763 20 30 IFEDLO N#Cc1ccc(-c2ccncc2)nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164913502 721793068 /nfs/dbraw/zinc/79/30/68/721793068.db2.gz DWVJBRAOTWQYLB-RUZDIDTESA-N 1 2 442.523 2.518 20 30 IFEDLO N#Cc1ccc(-c2ccncc2)nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164913502 721793070 /nfs/dbraw/zinc/79/30/70/721793070.db2.gz DWVJBRAOTWQYLB-RUZDIDTESA-N 1 2 442.523 2.518 20 30 IFEDLO N#Cc1nc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c(Cl)cc1Cl ZINC001164914980 721799142 /nfs/dbraw/zinc/79/91/42/721799142.db2.gz SOWLFSVRGRPZEL-FQEVSTJZSA-N 1 2 434.327 2.763 20 30 IFEDLO N#Cc1nc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c(Cl)cc1Cl ZINC001164914980 721799144 /nfs/dbraw/zinc/79/91/44/721799144.db2.gz SOWLFSVRGRPZEL-FQEVSTJZSA-N 1 2 434.327 2.763 20 30 IFEDLO C[Si](C)(C)C#Cc1ccnc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c1 ZINC001164914011 721800294 /nfs/dbraw/zinc/80/02/94/721800294.db2.gz JWZRGMUKBHMWMV-XMMPIXPASA-N 1 2 436.632 2.813 20 30 IFEDLO C[Si](C)(C)C#Cc1ccnc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c1 ZINC001164914011 721800297 /nfs/dbraw/zinc/80/02/97/721800297.db2.gz JWZRGMUKBHMWMV-XMMPIXPASA-N 1 2 436.632 2.813 20 30 IFEDLO CSc1nc(Cl)c(C#N)c(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)n1 ZINC001164944229 721968802 /nfs/dbraw/zinc/96/88/02/721968802.db2.gz HSUHISSLAJHGCJ-UHFFFAOYSA-N 1 2 442.976 2.695 20 30 IFEDLO CSc1nc(Cl)c(C#N)c(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)n1 ZINC001164944229 721968803 /nfs/dbraw/zinc/96/88/03/721968803.db2.gz HSUHISSLAJHGCJ-UHFFFAOYSA-N 1 2 442.976 2.695 20 30 IFEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc([C@@H](C#N)c2ccc(C)cc2)nn1 ZINC001164705785 719841158 /nfs/dbraw/zinc/84/11/58/719841158.db2.gz VQIILENTIDDPLE-CZSZKKDXSA-N 1 2 449.555 2.673 20 30 IFEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc4ccc(C)cc4c(Cl)c3C#N)C2)C1 ZINC001164723286 720310612 /nfs/dbraw/zinc/31/06/12/720310612.db2.gz NADYNVPNZNBQNA-QHCPKHFHSA-N 1 2 441.963 2.733 20 30 IFEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc4ccc(C)cc4c(Cl)c3C#N)C2)C1 ZINC001164723286 720310620 /nfs/dbraw/zinc/31/06/20/720310620.db2.gz NADYNVPNZNBQNA-QHCPKHFHSA-N 1 2 441.963 2.733 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4cc(Cl)cc(C#N)n4)CC3)C2=O)cs1 ZINC001164825829 720366637 /nfs/dbraw/zinc/36/66/37/720366637.db2.gz VKSVLXOOBOFRBM-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4cc(Cl)cc(C#N)n4)CC3)C2=O)cs1 ZINC001164825829 720366643 /nfs/dbraw/zinc/36/66/43/720366643.db2.gz VKSVLXOOBOFRBM-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc4cc(F)ccc4c(Cl)c3C#N)CC2)C1=O ZINC001164644330 719284840 /nfs/dbraw/zinc/28/48/40/719284840.db2.gz IURFNSXYIMOFFW-UHFFFAOYSA-N 1 2 445.926 2.658 20 30 IFEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc4cc(F)ccc4c(Cl)c3C#N)CC2)C1=O ZINC001164644330 719284842 /nfs/dbraw/zinc/28/48/42/719284842.db2.gz IURFNSXYIMOFFW-UHFFFAOYSA-N 1 2 445.926 2.658 20 30 IFEDLO N#Cc1cc(C(F)(F)N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)cnc1Cl ZINC001164917003 721783151 /nfs/dbraw/zinc/78/31/51/721783151.db2.gz VGKZEWJXJCEQAY-HXUWFJFHSA-N 1 2 449.889 2.654 20 30 IFEDLO N#Cc1cc(C(F)(F)N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)cnc1Cl ZINC001164917003 721783154 /nfs/dbraw/zinc/78/31/54/721783154.db2.gz VGKZEWJXJCEQAY-HXUWFJFHSA-N 1 2 449.889 2.654 20 30 IFEDLO N#Cc1cc(C(F)(F)N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)cnc1Cl ZINC001164917002 721783275 /nfs/dbraw/zinc/78/32/75/721783275.db2.gz VGKZEWJXJCEQAY-FQEVSTJZSA-N 1 2 449.889 2.654 20 30 IFEDLO N#Cc1cc(C(F)(F)N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)cnc1Cl ZINC001164917002 721783278 /nfs/dbraw/zinc/78/32/78/721783278.db2.gz VGKZEWJXJCEQAY-FQEVSTJZSA-N 1 2 449.889 2.654 20 30 IFEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC001165040181 721913230 /nfs/dbraw/zinc/91/32/30/721913230.db2.gz ZETLLZUVJGORSJ-CQSZACIVSA-N 1 2 428.867 2.629 20 30 IFEDLO O=S(=O)(Nc1ccccc1F)c1cccc(NC(=S)NCC[NH+]2CCOCC2)c1 ZINC000025194433 563027434 /nfs/dbraw/zinc/02/74/34/563027434.db2.gz QPGMBVABYSOUOX-UHFFFAOYSA-N 1 2 438.550 2.656 20 30 IFEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc4ccc(C)cc4c(Cl)c3C#N)CC2)C1=O ZINC001164644697 719285760 /nfs/dbraw/zinc/28/57/60/719285760.db2.gz QUBLHIICONUGOT-UHFFFAOYSA-N 1 2 441.963 2.828 20 30 IFEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc4ccc(C)cc4c(Cl)c3C#N)CC2)C1=O ZINC001164644697 719285764 /nfs/dbraw/zinc/28/57/64/719285764.db2.gz QUBLHIICONUGOT-UHFFFAOYSA-N 1 2 441.963 2.828 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cc(C#N)c2cc(Cl)ccc2n1 ZINC001164701213 719876828 /nfs/dbraw/zinc/87/68/28/719876828.db2.gz FYMALXTWHQCBDJ-VGOFRKELSA-N 1 2 428.920 2.993 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc2c(cc1C#N)CCCC2(C)C ZINC001164702153 719879206 /nfs/dbraw/zinc/87/92/06/719879206.db2.gz OKVUBOUJKJXSLA-YADARESESA-N 1 2 426.561 2.800 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc5c(C#N)c[nH]c5n4)CC3)C2=O)cs1 ZINC001164820608 720373276 /nfs/dbraw/zinc/37/32/76/720373276.db2.gz QBCDHONPHQYYGY-UHFFFAOYSA-N 1 2 435.557 2.513 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc5c(C#N)c[nH]c5n4)CC3)C2=O)cs1 ZINC001164820608 720373282 /nfs/dbraw/zinc/37/32/82/720373282.db2.gz QBCDHONPHQYYGY-UHFFFAOYSA-N 1 2 435.557 2.513 20 30 IFEDLO N#Cc1cc(C(F)(F)N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)cc(Cl)n1 ZINC001164914057 721781904 /nfs/dbraw/zinc/78/19/04/721781904.db2.gz AMQRQRXTKVSHRV-HXUWFJFHSA-N 1 2 449.889 2.654 20 30 IFEDLO N#Cc1cc(C(F)(F)N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)cc(Cl)n1 ZINC001164914057 721781905 /nfs/dbraw/zinc/78/19/05/721781905.db2.gz AMQRQRXTKVSHRV-HXUWFJFHSA-N 1 2 449.889 2.654 20 30 IFEDLO N#Cc1c(Cl)cc(Cl)nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164913497 721800019 /nfs/dbraw/zinc/80/00/19/721800019.db2.gz DULUIQVUQMYDQX-FQEVSTJZSA-N 1 2 434.327 2.763 20 30 IFEDLO N#Cc1c(Cl)cc(Cl)nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164913497 721800021 /nfs/dbraw/zinc/80/00/21/721800021.db2.gz DULUIQVUQMYDQX-FQEVSTJZSA-N 1 2 434.327 2.763 20 30 IFEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccc(F)cc2)ccc1C#N ZINC001164704515 719841215 /nfs/dbraw/zinc/84/12/15/719841215.db2.gz RRRACJGYSWLKFJ-YKSBVNFPSA-N 1 2 438.503 2.992 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ncc(C)cc1C#C[Si](C)(C)C ZINC001164707217 719863370 /nfs/dbraw/zinc/86/33/70/719863370.db2.gz RIOGSTHBOFIUCD-NFBKMPQASA-N 1 2 429.637 2.852 20 30 IFEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cc(C#N)c2cc(Cl)ccc2n1 ZINC001164701212 719876648 /nfs/dbraw/zinc/87/66/48/719876648.db2.gz FYMALXTWHQCBDJ-JTSKRJEESA-N 1 2 428.920 2.993 20 30 IFEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc4ccc(C)cc4c(Cl)c3C#N)C2)C1 ZINC001164723282 720311236 /nfs/dbraw/zinc/31/12/36/720311236.db2.gz NADYNVPNZNBQNA-HSZRJFAPSA-N 1 2 441.963 2.733 20 30 IFEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc4ccc(C)cc4c(Cl)c3C#N)C2)C1 ZINC001164723282 720311245 /nfs/dbraw/zinc/31/12/45/720311245.db2.gz NADYNVPNZNBQNA-HSZRJFAPSA-N 1 2 441.963 2.733 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4cc(Cl)ncc4C#N)CC3)C2=O)cs1 ZINC001164823149 720359775 /nfs/dbraw/zinc/35/97/75/720359775.db2.gz BEAOSFPODNCNDV-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4cc(Cl)ncc4C#N)CC3)C2=O)cs1 ZINC001164823149 720359786 /nfs/dbraw/zinc/35/97/86/720359786.db2.gz BEAOSFPODNCNDV-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc(Cl)c(C#N)n4)CC3)C2=O)cs1 ZINC001164824082 720359839 /nfs/dbraw/zinc/35/98/39/720359839.db2.gz INJBXQBAOSGEBZ-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc(Cl)c(C#N)n4)CC3)C2=O)cs1 ZINC001164824082 720359844 /nfs/dbraw/zinc/35/98/44/720359844.db2.gz INJBXQBAOSGEBZ-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nccc(Cl)c4C#N)CC3)C2=O)cs1 ZINC001164823296 720363615 /nfs/dbraw/zinc/36/36/15/720363615.db2.gz DHWDYJKIPOYRSU-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nccc(Cl)c4C#N)CC3)C2=O)cs1 ZINC001164823296 720363620 /nfs/dbraw/zinc/36/36/20/720363620.db2.gz DHWDYJKIPOYRSU-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ccc5[nH]c(C#N)cc5n4)CC3)C2=O)cs1 ZINC001164819340 720377643 /nfs/dbraw/zinc/37/76/43/720377643.db2.gz DDIFCHIANILMLF-UHFFFAOYSA-N 1 2 435.557 2.513 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ccc5[nH]c(C#N)cc5n4)CC3)C2=O)cs1 ZINC001164819340 720377646 /nfs/dbraw/zinc/37/76/46/720377646.db2.gz DDIFCHIANILMLF-UHFFFAOYSA-N 1 2 435.557 2.513 20 30 IFEDLO C[Si](C)(C)C#Cc1cccnc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164917893 721788790 /nfs/dbraw/zinc/78/87/90/721788790.db2.gz ZLTMFPQJBUWIOL-DEOSSOPVSA-N 1 2 436.632 2.813 20 30 IFEDLO C[Si](C)(C)C#Cc1cccnc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164917893 721788795 /nfs/dbraw/zinc/78/87/95/721788795.db2.gz ZLTMFPQJBUWIOL-DEOSSOPVSA-N 1 2 436.632 2.813 20 30 IFEDLO N#Cc1nc(Cl)c(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nc1C#N ZINC001164672215 719509291 /nfs/dbraw/zinc/50/92/91/719509291.db2.gz HDAAFFJEEGLYQS-UHFFFAOYSA-N 1 2 426.883 2.884 20 30 IFEDLO N#Cc1nc(Cl)c(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nc1C#N ZINC001164672215 719509301 /nfs/dbraw/zinc/50/93/01/719509301.db2.gz HDAAFFJEEGLYQS-UHFFFAOYSA-N 1 2 426.883 2.884 20 30 IFEDLO Cc1nc(CN2CCN(C)C3(CCN(c4[nH+]ccc5[nH]cc(C#N)c54)CC3)C2=O)cs1 ZINC001164821023 720377184 /nfs/dbraw/zinc/37/71/84/720377184.db2.gz WDGUEEDULRROBQ-UHFFFAOYSA-N 1 2 435.557 2.513 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4[nH]ccc5ncc(C#N)c4-5)CC3)C2=O)cs1 ZINC001164821023 720377194 /nfs/dbraw/zinc/37/71/94/720377194.db2.gz WDGUEEDULRROBQ-UHFFFAOYSA-N 1 2 435.557 2.513 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4[nH]ccc5ncc(C#N)c4-5)CC3)C2=O)cs1 ZINC001164821023 720377199 /nfs/dbraw/zinc/37/71/99/720377199.db2.gz WDGUEEDULRROBQ-UHFFFAOYSA-N 1 2 435.557 2.513 20 30 IFEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc(-c4ccc(F)cc4)ccc3C#N)CC2)C1=O ZINC001164634715 719268351 /nfs/dbraw/zinc/26/83/51/719268351.db2.gz MGMWNEANHYMVNY-UHFFFAOYSA-N 1 2 437.519 2.519 20 30 IFEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc(-c4ccc(F)cc4)ccc3C#N)CC2)C1=O ZINC001164634715 719268355 /nfs/dbraw/zinc/26/83/55/719268355.db2.gz MGMWNEANHYMVNY-UHFFFAOYSA-N 1 2 437.519 2.519 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)c(C)c1C#N ZINC001164700394 719845195 /nfs/dbraw/zinc/84/51/95/719845195.db2.gz KDDIIIVIIZKFBH-BFUOFWGJSA-N 1 2 427.332 2.801 20 30 IFEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc2ccccc2c(Cl)c1C#N ZINC001164702837 719866997 /nfs/dbraw/zinc/86/69/97/719866997.db2.gz IZPIKZCFBNHYPE-NYHFZMIOSA-N 1 2 428.920 2.993 20 30 IFEDLO Cc1nc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c(C#N)c(C)c1Cl ZINC001164913299 721770195 /nfs/dbraw/zinc/77/01/95/721770195.db2.gz VWTVLKZHXNOEJP-QFIPXVFZSA-N 1 2 427.936 2.726 20 30 IFEDLO Cc1nc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c(C#N)c(C)c1Cl ZINC001164913299 721770198 /nfs/dbraw/zinc/77/01/98/721770198.db2.gz VWTVLKZHXNOEJP-QFIPXVFZSA-N 1 2 427.936 2.726 20 30 IFEDLO N#Cc1cc(C(F)(F)N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)cc(Cl)n1 ZINC001164914056 721781549 /nfs/dbraw/zinc/78/15/49/721781549.db2.gz AMQRQRXTKVSHRV-FQEVSTJZSA-N 1 2 449.889 2.654 20 30 IFEDLO N#Cc1cc(C(F)(F)N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)cc(Cl)n1 ZINC001164914056 721781553 /nfs/dbraw/zinc/78/15/53/721781553.db2.gz AMQRQRXTKVSHRV-FQEVSTJZSA-N 1 2 449.889 2.654 20 30 IFEDLO N#Cc1nc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c(Cl)cc1Cl ZINC001164914981 721799479 /nfs/dbraw/zinc/79/94/79/721799479.db2.gz SOWLFSVRGRPZEL-HXUWFJFHSA-N 1 2 434.327 2.763 20 30 IFEDLO N#Cc1nc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c(Cl)cc1Cl ZINC001164914981 721799480 /nfs/dbraw/zinc/79/94/80/721799480.db2.gz SOWLFSVRGRPZEL-HXUWFJFHSA-N 1 2 434.327 2.763 20 30 IFEDLO COCCN1CC[N@H+](C)C2(CCN(c3cc(C#N)c4cc(Cl)ccc4n3)CC2)C1=O ZINC001164644987 719284078 /nfs/dbraw/zinc/28/40/78/719284078.db2.gz YYQJMTMPKXORKZ-UHFFFAOYSA-N 1 2 427.936 2.519 20 30 IFEDLO COCCN1CC[N@@H+](C)C2(CCN(c3cc(C#N)c4cc(Cl)ccc4n3)CC2)C1=O ZINC001164644987 719284081 /nfs/dbraw/zinc/28/40/81/719284081.db2.gz YYQJMTMPKXORKZ-UHFFFAOYSA-N 1 2 427.936 2.519 20 30 IFEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc([C@H](C#N)c2ccc(C)cc2)nn1 ZINC001164705786 719841263 /nfs/dbraw/zinc/84/12/63/719841263.db2.gz VQIILENTIDDPLE-OTPAQWSUSA-N 1 2 449.555 2.673 20 30 IFEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)c(C)c1C#N ZINC001164700397 719845118 /nfs/dbraw/zinc/84/51/18/719845118.db2.gz KDDIIIVIIZKFBH-YJYMSZOUSA-N 1 2 427.332 2.801 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)c(F)cc4C#N)CC3)C2=O)cs1 ZINC001164823325 720358359 /nfs/dbraw/zinc/35/83/59/720358359.db2.gz DVAOKHFBZGBQMB-UHFFFAOYSA-N 1 2 448.955 2.824 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)c(F)cc4C#N)CC3)C2=O)cs1 ZINC001164823325 720358364 /nfs/dbraw/zinc/35/83/64/720358364.db2.gz DVAOKHFBZGBQMB-UHFFFAOYSA-N 1 2 448.955 2.824 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)cc(C)c4C#N)CC3)C2=O)cs1 ZINC001164824842 720360474 /nfs/dbraw/zinc/36/04/74/720360474.db2.gz OIVYKIHDGWHRGJ-UHFFFAOYSA-N 1 2 444.992 2.993 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)cc(C)c4C#N)CC3)C2=O)cs1 ZINC001164824842 720360477 /nfs/dbraw/zinc/36/04/77/720360477.db2.gz OIVYKIHDGWHRGJ-UHFFFAOYSA-N 1 2 444.992 2.993 20 30 IFEDLO Cc1nc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c(C#N)c(C)c1Cl ZINC001164913298 721769760 /nfs/dbraw/zinc/76/97/60/721769760.db2.gz VWTVLKZHXNOEJP-JOCHJYFZSA-N 1 2 427.936 2.726 20 30 IFEDLO Cc1nc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c(C#N)c(C)c1Cl ZINC001164913298 721769765 /nfs/dbraw/zinc/76/97/65/721769765.db2.gz VWTVLKZHXNOEJP-JOCHJYFZSA-N 1 2 427.936 2.726 20 30 IFEDLO C[Si](C)(C)C#Cc1cccnc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164917895 721788466 /nfs/dbraw/zinc/78/84/66/721788466.db2.gz ZLTMFPQJBUWIOL-XMMPIXPASA-N 1 2 436.632 2.813 20 30 IFEDLO C[Si](C)(C)C#Cc1cccnc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164917895 721788467 /nfs/dbraw/zinc/78/84/67/721788467.db2.gz ZLTMFPQJBUWIOL-XMMPIXPASA-N 1 2 436.632 2.813 20 30 IFEDLO Cc1nc(CN2CCOC[C@@]3(CN(c4[nH+]ccc5ccc(C#N)cc54)CCO3)C2)cs1 ZINC001164922823 721826371 /nfs/dbraw/zinc/82/63/71/721826371.db2.gz GTGRABBNHPFXHX-QHCPKHFHSA-N 1 2 435.553 2.979 20 30 IFEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC001165040179 721912938 /nfs/dbraw/zinc/91/29/38/721912938.db2.gz ZETLLZUVJGORSJ-AWEZNQCLSA-N 1 2 428.867 2.629 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)c(C)c1C#N ZINC001164700396 719845228 /nfs/dbraw/zinc/84/52/28/719845228.db2.gz KDDIIIVIIZKFBH-ORAYPTAESA-N 1 2 427.332 2.801 20 30 IFEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ncc(C)cc1C#C[Si](C)(C)C ZINC001164707219 719863375 /nfs/dbraw/zinc/86/33/75/719863375.db2.gz RIOGSTHBOFIUCD-OFNKIYASSA-N 1 2 429.637 2.852 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ncc(C)cc1C#C[Si](C)(C)C ZINC001164707218 719863654 /nfs/dbraw/zinc/86/36/54/719863654.db2.gz RIOGSTHBOFIUCD-NZQKXSOJSA-N 1 2 429.637 2.852 20 30 IFEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc2ccccc2c(Cl)c1C#N ZINC001164702841 719866800 /nfs/dbraw/zinc/86/68/00/719866800.db2.gz IZPIKZCFBNHYPE-QRQCRPRQSA-N 1 2 428.920 2.993 20 30 IFEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCCn2c(C[N@H+](C)C(C)C)nnc2C1 ZINC001165010717 721700476 /nfs/dbraw/zinc/70/04/76/721700476.db2.gz KHIXCPKWILPMGC-UHFFFAOYSA-N 1 2 431.928 2.625 20 30 IFEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCCn2c(C[N@@H+](C)C(C)C)nnc2C1 ZINC001165010717 721700480 /nfs/dbraw/zinc/70/04/80/721700480.db2.gz KHIXCPKWILPMGC-UHFFFAOYSA-N 1 2 431.928 2.625 20 30 IFEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC2(CC1)c1[nH+]cc(C)n1CCN2C ZINC001164916436 721814276 /nfs/dbraw/zinc/81/42/76/721814276.db2.gz DJAQAXJJOJRXEB-UHFFFAOYSA-N 1 2 428.924 2.729 20 30 IFEDLO Cc1nc(CN2CCOC[C@]3(CN(c4[nH+]ccc5ccc(C#N)cc54)CCO3)C2)cs1 ZINC001164922818 721826303 /nfs/dbraw/zinc/82/63/03/721826303.db2.gz GTGRABBNHPFXHX-HSZRJFAPSA-N 1 2 435.553 2.979 20 30 IFEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc4ccccc4c(Cl)c3C#N)CC2)C1=O ZINC001164639992 719279572 /nfs/dbraw/zinc/27/95/72/719279572.db2.gz MIOMKJZSYPFINQ-UHFFFAOYSA-N 1 2 427.936 2.519 20 30 IFEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc4ccccc4c(Cl)c3C#N)CC2)C1=O ZINC001164639992 719279573 /nfs/dbraw/zinc/27/95/73/719279573.db2.gz MIOMKJZSYPFINQ-UHFFFAOYSA-N 1 2 427.936 2.519 20 30 IFEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc([C@H](C#N)c2ccc(C)cc2)nn1 ZINC001164705784 719841492 /nfs/dbraw/zinc/84/14/92/719841492.db2.gz VQIILENTIDDPLE-BKSPAHHJSA-N 1 2 449.555 2.673 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc(Cl)cc4C#N)CC3)C2=O)cs1 ZINC001164821165 720375586 /nfs/dbraw/zinc/37/55/86/720375586.db2.gz YQOKOCRLZYDCJU-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc(Cl)cc4C#N)CC3)C2=O)cs1 ZINC001164821165 720375591 /nfs/dbraw/zinc/37/55/91/720375591.db2.gz YQOKOCRLZYDCJU-UHFFFAOYSA-N 1 2 430.965 2.685 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc(CC#N)cc4Cl)CC3)C2=O)cs1 ZINC001164826862 720383094 /nfs/dbraw/zinc/38/30/94/720383094.db2.gz XYVDBKRXHQTYQU-UHFFFAOYSA-N 1 2 444.992 2.879 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc(CC#N)cc4Cl)CC3)C2=O)cs1 ZINC001164826862 720383100 /nfs/dbraw/zinc/38/31/00/720383100.db2.gz XYVDBKRXHQTYQU-UHFFFAOYSA-N 1 2 444.992 2.879 20 30 IFEDLO N#Cc1c(Cl)cc(Cl)nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164913500 721800110 /nfs/dbraw/zinc/80/01/10/721800110.db2.gz DULUIQVUQMYDQX-HXUWFJFHSA-N 1 2 434.327 2.763 20 30 IFEDLO N#Cc1c(Cl)cc(Cl)nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164913500 721800111 /nfs/dbraw/zinc/80/01/11/721800111.db2.gz DULUIQVUQMYDQX-HXUWFJFHSA-N 1 2 434.327 2.763 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccc(F)cc2)ccc1C#N ZINC001164704508 719841269 /nfs/dbraw/zinc/84/12/69/719841269.db2.gz RRRACJGYSWLKFJ-GBXCKJPGSA-N 1 2 438.503 2.992 20 30 IFEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccc(F)cc2)ccc1C#N ZINC001164704513 719841467 /nfs/dbraw/zinc/84/14/67/719841467.db2.gz RRRACJGYSWLKFJ-RDPSFJRHSA-N 1 2 438.503 2.992 20 30 IFEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc2c(cc1C#N)CCCC2(C)C ZINC001164702148 719879163 /nfs/dbraw/zinc/87/91/63/719879163.db2.gz OKVUBOUJKJXSLA-CYFREDJKSA-N 1 2 426.561 2.800 20 30 IFEDLO C[Si](C)(C)C#Cc1ccnc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)c1 ZINC001164914010 721799690 /nfs/dbraw/zinc/79/96/90/721799690.db2.gz JWZRGMUKBHMWMV-DEOSSOPVSA-N 1 2 436.632 2.813 20 30 IFEDLO C[Si](C)(C)C#Cc1ccnc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)c1 ZINC001164914010 721799693 /nfs/dbraw/zinc/79/96/93/721799693.db2.gz JWZRGMUKBHMWMV-DEOSSOPVSA-N 1 2 436.632 2.813 20 30 IFEDLO N#CC1(c2ccc(N3CCC4(CC3)C(=O)NCC[N@@H+]4Cc3ccccc3)nc2)CCOCC1 ZINC001164945070 721977834 /nfs/dbraw/zinc/97/78/34/721977834.db2.gz BOZYXDLXXMKFCF-UHFFFAOYSA-N 1 2 445.567 2.624 20 30 IFEDLO N#CC1(c2ccc(N3CCC4(CC3)C(=O)NCC[N@H+]4Cc3ccccc3)nc2)CCOCC1 ZINC001164945070 721977839 /nfs/dbraw/zinc/97/78/39/721977839.db2.gz BOZYXDLXXMKFCF-UHFFFAOYSA-N 1 2 445.567 2.624 20 30 IFEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000017843943 563022074 /nfs/dbraw/zinc/02/20/74/563022074.db2.gz WBJINYWRUWVQDS-UHFFFAOYSA-N 1 2 434.584 2.925 20 30 IFEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ncc(C)cc1C#C[Si](C)(C)C ZINC001164707220 719863668 /nfs/dbraw/zinc/86/36/68/719863668.db2.gz RIOGSTHBOFIUCD-REWPJTCUSA-N 1 2 429.637 2.852 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc5c(cc4C#N)CCC5)CC3)C2=O)cs1 ZINC001164820507 720379917 /nfs/dbraw/zinc/37/99/17/720379917.db2.gz PKCITOWTNPKSDY-UHFFFAOYSA-N 1 2 436.585 2.520 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc5c(cc4C#N)CCC5)CC3)C2=O)cs1 ZINC001164820507 720379926 /nfs/dbraw/zinc/37/99/26/720379926.db2.gz PKCITOWTNPKSDY-UHFFFAOYSA-N 1 2 436.585 2.520 20 30 IFEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc([C@@H](C#N)c2ccc(C)cc2)nn1 ZINC001164705787 719841604 /nfs/dbraw/zinc/84/16/04/719841604.db2.gz VQIILENTIDDPLE-WATLYSKOSA-N 1 2 449.555 2.673 20 30 IFEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)c(C)c1C#N ZINC001164700395 719845330 /nfs/dbraw/zinc/84/53/30/719845330.db2.gz KDDIIIVIIZKFBH-DJJJIMSYSA-N 1 2 427.332 2.801 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cc(C#N)c2cc(Cl)ccc2n1 ZINC001164701211 719876555 /nfs/dbraw/zinc/87/65/55/719876555.db2.gz FYMALXTWHQCBDJ-HTAPYJJXSA-N 1 2 428.920 2.993 20 30 IFEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc2c(cc1C#N)CCCC2(C)C ZINC001164702149 719879285 /nfs/dbraw/zinc/87/92/85/719879285.db2.gz OKVUBOUJKJXSLA-DVECYGJZSA-N 1 2 426.561 2.800 20 30 IFEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc2c(cc1C#N)CCCC2(C)C ZINC001164702151 719879146 /nfs/dbraw/zinc/87/91/46/719879146.db2.gz OKVUBOUJKJXSLA-NTKDMRAZSA-N 1 2 426.561 2.800 20 30 IFEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncnc5ccc(C#N)cc54)CC3)C2=O)cs1 ZINC001164823128 720362400 /nfs/dbraw/zinc/36/24/00/720362400.db2.gz AWAXLDIGTMLFLV-UHFFFAOYSA-N 1 2 447.568 2.580 20 30 IFEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncnc5ccc(C#N)cc54)CC3)C2=O)cs1 ZINC001164823128 720362404 /nfs/dbraw/zinc/36/24/04/720362404.db2.gz AWAXLDIGTMLFLV-UHFFFAOYSA-N 1 2 447.568 2.580 20 30 IFEDLO N#Cc1cc(Cl)c(Cl)nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164917052 721783008 /nfs/dbraw/zinc/78/30/08/721783008.db2.gz WFVAQRCHOKJODE-HXUWFJFHSA-N 1 2 434.327 2.763 20 30 IFEDLO N#Cc1cc(Cl)c(Cl)nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164917052 721783013 /nfs/dbraw/zinc/78/30/13/721783013.db2.gz WFVAQRCHOKJODE-HXUWFJFHSA-N 1 2 434.327 2.763 20 30 IFEDLO