smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c(N2CC[C@H]([n+]3ccc(C[N@H+]4CCCC[C@@H]4C)cc3)C2=O)c(C)c1 ZINC000188685866 823285974 /nfs/dbraw/zinc/28/59/74/823285974.db2.gz SHAWFNOKVVGNMP-GMAHTHKFSA-N 2 0 392.567 4.252 20 30 GIEDRP CSC1(C[NH2+]Cc2cccc(OCc3ccccc3C#N)c2)CC[NH+](C)CC1 ZINC000575221121 823943990 /nfs/dbraw/zinc/94/39/90/823943990.db2.gz FBKURCLCNMDSGY-UHFFFAOYSA-N 2 0 395.572 4.054 20 30 GIEDRP [NH2+]=C(NCc1ccc(C[NH+]2CCCC2)cc1)Nc1ccc(OC(F)(F)F)cc1 ZINC000170908705 824004072 /nfs/dbraw/zinc/00/40/72/824004072.db2.gz VWLHBQBTYLGSQR-UHFFFAOYSA-N 2 0 392.425 4.108 20 30 GIEDRP C[C@@H]([NH2+]CCCOC1CC[NH+](Cc2ccccc2)CC1)c1cccc(C#N)c1 ZINC000181855743 822017802 /nfs/dbraw/zinc/01/78/02/822017802.db2.gz CNRSGWBYGHDCFE-HXUWFJFHSA-N 2 0 377.532 4.280 20 30 GIEDRP CC[NH+](CC)CCCC1CC[NH+](Cc2cn(C)nc2-c2ccc(C#N)cc2)CC1 ZINC000182755849 822362690 /nfs/dbraw/zinc/36/26/90/822362690.db2.gz ZVGAONXTJSGJGM-UHFFFAOYSA-N 2 0 393.579 4.293 20 30 GIEDRP COc1ccc(C[NH+]2CCC(C[NH2+][C@@H](C)c3ccc(OCC#N)cc3)CC2)cc1 ZINC000181625967 821910036 /nfs/dbraw/zinc/91/00/36/821910036.db2.gz VBCRCPYOJGPFMU-IBGZPJMESA-N 2 0 393.531 4.160 20 30 GIEDRP COc1ccc(C[NH2+][C@@H](C)[C@H]2CCC[N@@H+](C3CCC3)C2)cc1OCCCC#N ZINC000183102951 822424566 /nfs/dbraw/zinc/42/45/66/822424566.db2.gz AYADZMQCQKYCCV-ICSRJNTNSA-N 2 0 385.552 4.120 20 30 GIEDRP CC(C)[N@H+](C)Cc1cccc(C[NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)c1 ZINC000180140997 822624902 /nfs/dbraw/zinc/62/49/02/822624902.db2.gz NBRBSSOZTZPBMB-UHFFFAOYSA-N 2 0 387.531 4.089 20 30 GIEDRP C[C@@H]([NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1)c1ccc(OCC#N)cc1 ZINC000180538569 822698505 /nfs/dbraw/zinc/69/85/05/822698505.db2.gz RDNHSNGNTMXMBZ-JJXTWPQTSA-N 2 0 375.516 4.435 20 30 GIEDRP COc1ccc(C[NH+]2CCC(C[NH2+][C@H]3CCc4ccc(C#N)cc43)CC2)cc1 ZINC000572652990 823376065 /nfs/dbraw/zinc/37/60/65/823376065.db2.gz XACBTKAQGMFJNN-DEOSSOPVSA-N 2 0 375.516 4.056 20 30 GIEDRP CC(C)[N@H+](C)Cc1ccccc1C[NH2+]Cc1cn(C)nc1-c1ccc(C#N)cc1 ZINC000180050829 822604651 /nfs/dbraw/zinc/60/46/51/822604651.db2.gz SBDCLJFSOYELPG-UHFFFAOYSA-N 2 0 387.531 4.089 20 30 GIEDRP COc1ccc(C[NH2+]Cc2ccccc2C[N@H+](C)Cc2ccco2)cc1C#N ZINC000174450334 822791312 /nfs/dbraw/zinc/79/13/12/822791312.db2.gz JBDFJRXCFFFPNW-UHFFFAOYSA-N 2 0 375.472 4.082 20 30 GIEDRP N#Cc1cccc(C[NH2+]Cc2ccccc2C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000030913865 820707726 /nfs/dbraw/zinc/70/77/26/820707726.db2.gz RWRHJXKQFBDFMG-UHFFFAOYSA-N 2 0 396.538 4.170 20 30 GIEDRP CC1CC[NH+](C2CCC([NH2+]C3CCN(Cc4ccc(C#N)cc4)CC3)CC2)CC1 ZINC000182065846 822079512 /nfs/dbraw/zinc/07/95/12/822079512.db2.gz BYEADTKOTJVSKC-UHFFFAOYSA-N 2 0 394.607 4.155 20 30 GIEDRP CC[NH+](CC)Cc1ccc(C[NH2+]C2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000181421014 821817240 /nfs/dbraw/zinc/81/72/40/821817240.db2.gz RNHWISRVGBGYFP-UHFFFAOYSA-N 2 0 390.575 4.154 20 30 GIEDRP CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)[NH2+][C@H](C)c2cccc(C#N)c2)CC1 ZINC000181702456 821950771 /nfs/dbraw/zinc/95/07/71/821950771.db2.gz AIFWTZWLAJTKKL-MSOLQXFVSA-N 2 0 380.511 4.251 20 30 GIEDRP COc1ccc([C@@H](C)[NH2+]Cc2ccc(OCC#N)cc2)cc1C[NH+]1CCCCC1 ZINC000183210605 822442117 /nfs/dbraw/zinc/44/21/17/822442117.db2.gz UZGZRJQHYMPPQF-LJQANCHMSA-N 2 0 393.531 4.434 20 30 GIEDRP CC[NH+](CC)Cc1cccc(C[NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)c1 ZINC000180061682 822606719 /nfs/dbraw/zinc/60/67/19/822606719.db2.gz ATRDECJWRXMEJH-UHFFFAOYSA-N 2 0 387.531 4.090 20 30 GIEDRP CC[NH+](CC)[C@@H](CNC1CC[NH+](Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000181388357 821799774 /nfs/dbraw/zinc/79/97/74/821799774.db2.gz USFCNTBSNCECOP-VWLOTQADSA-N 2 0 390.575 4.195 20 30 GIEDRP CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)[NH2+][C@@H](C)c2ccc(C#N)cc2)CC1 ZINC000181643475 821919598 /nfs/dbraw/zinc/91/95/98/821919598.db2.gz RBHHBVHCLLIYMJ-ZWKOTPCHSA-N 2 0 380.511 4.251 20 30 GIEDRP CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)[NH2+][C@@H](C)c2ccc(C#N)cc2)CC1 ZINC000181643495 821919672 /nfs/dbraw/zinc/91/96/72/821919672.db2.gz RBHHBVHCLLIYMJ-ROUUACIJSA-N 2 0 380.511 4.251 20 30 GIEDRP CC(C)[N@H+](C)Cc1ccccc1C[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000181495290 821852592 /nfs/dbraw/zinc/85/25/92/821852592.db2.gz FHEMVMIYZZWVGQ-UHFFFAOYSA-N 2 0 390.575 4.153 20 30 GIEDRP C[NH+](C)Cc1cccc(C[NH2+]Cc2cccc(OCc3cccc(C#N)c3)c2)c1 ZINC000047700297 822600830 /nfs/dbraw/zinc/60/08/30/822600830.db2.gz QIQAJIKMVKVOQH-UHFFFAOYSA-N 2 0 385.511 4.489 20 30 GIEDRP Cn1cc(C[NH+]2CCC(CCC[NH+]3CCCC3)CC2)c(-c2ccc(C#N)cc2)n1 ZINC000180223664 822642668 /nfs/dbraw/zinc/64/26/68/822642668.db2.gz NVSPBWRJZUUMPF-UHFFFAOYSA-N 2 0 391.563 4.047 20 30 GIEDRP C[C@H]([NH2+]C1[C@@H](C)C[NH+](Cc2ccccc2)C[C@@H]1C)c1ccc(OCC#N)cc1 ZINC000181901690 822031378 /nfs/dbraw/zinc/03/13/78/822031378.db2.gz SWYGFYYLUXESNY-UFYCRDLUSA-N 2 0 377.532 4.396 20 30 GIEDRP COc1ccc(C[NH2+][C@@H](C)[C@@H]2CCC[N@@H+](C3CCC3)C2)cc1OCCCC#N ZINC000183102909 822424587 /nfs/dbraw/zinc/42/45/87/822424587.db2.gz AYADZMQCQKYCCV-AZUAARDMSA-N 2 0 385.552 4.120 20 30 GIEDRP COc1ccc(C[NH2+]Cc2ccc(C[NH+]3CCCC3)cc2)cc1OCCCC#N ZINC000064613736 823852528 /nfs/dbraw/zinc/85/25/28/823852528.db2.gz OOXURQFPKXMSPQ-UHFFFAOYSA-N 2 0 393.531 4.263 20 30 GIEDRP CC[NH+](CC)Cc1ccccc1C[NH2+][C@@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000028899210 820369206 /nfs/dbraw/zinc/36/92/06/820369206.db2.gz XVUITSGMFYMRAU-INIZCTEOSA-N 2 0 398.938 4.170 20 30 GIEDRP CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)[NH2+][C@@H](C)c2cccc(C#N)c2)CC1 ZINC000181702405 821950627 /nfs/dbraw/zinc/95/06/27/821950627.db2.gz AIFWTZWLAJTKKL-ZWKOTPCHSA-N 2 0 380.511 4.251 20 30 GIEDRP CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)[NH2+][C@@H](C)c2cccc(C#N)c2)CC1 ZINC000181702421 821950708 /nfs/dbraw/zinc/95/07/08/821950708.db2.gz AIFWTZWLAJTKKL-ROUUACIJSA-N 2 0 380.511 4.251 20 30 GIEDRP C[C@H](CC[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)[N@H+](C)Cc1ccccc1 ZINC000181847497 822015742 /nfs/dbraw/zinc/01/57/42/822015742.db2.gz IFKIWQPSTPECKO-OAQYLSRUSA-N 2 0 390.575 4.023 20 30 GIEDRP C[C@H]1CCC[C@@H]([NH+]2CCC([NH2+]C3CCC(Oc4ccc(C#N)cn4)CC3)CC2)C1 ZINC000179594911 822509408 /nfs/dbraw/zinc/50/94/08/822509408.db2.gz XTBDUFUHRWVZOS-IUCCBLBSSA-N 2 0 396.579 4.276 20 30 GIEDRP C=CCOc1ccccc1C[NH2+]CC1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000063319657 823662177 /nfs/dbraw/zinc/66/21/77/823662177.db2.gz VEGCKIDSDRSPSZ-UHFFFAOYSA-N 2 0 380.532 4.262 20 30 GIEDRP N#CCCC1CC[NH+](Cc2cncc(C[NH+]3CCC(CCC#N)CC3)c2)CC1 ZINC000570713608 823074719 /nfs/dbraw/zinc/07/47/19/823074719.db2.gz UQZDSKKVOBXPKE-UHFFFAOYSA-N 2 0 379.552 4.113 20 30 GIEDRP CC(C)CC[NH+]1CCC(C[NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)CC1 ZINC000175990702 823090297 /nfs/dbraw/zinc/09/02/97/823090297.db2.gz MYDYKKFLPGXVJQ-UHFFFAOYSA-N 2 0 393.579 4.311 20 30 GIEDRP N#Cc1ccccc1CSCC[NH2+]C1CC[NH+](CCc2ccccc2)CC1 ZINC000177821536 823531051 /nfs/dbraw/zinc/53/10/51/823531051.db2.gz SYPYFFQPUREGPO-UHFFFAOYSA-N 2 0 379.573 4.088 20 30 GIEDRP CC(C)[N@H+](C)Cc1cccc(C[NH2+]C2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000181609137 821901841 /nfs/dbraw/zinc/90/18/41/821901841.db2.gz XNDXIFQMOWAONO-UHFFFAOYSA-N 2 0 390.575 4.153 20 30 GIEDRP C=C(C)CN1CCC([NH2+][C@@H](C)c2ccc(OC)c(C[NH+]3CCCCC3)c2)CC1 ZINC000182870359 822383074 /nfs/dbraw/zinc/38/30/74/822383074.db2.gz OXWYBNCYLQEFTG-FQEVSTJZSA-N 2 0 385.596 4.372 20 30 GIEDRP Cn1cc(C[NH2+]Cc2ccc(C[NH+]3CCCCC3)cc2)c(-c2ccc(C#N)cc2)n1 ZINC000180037487 822602200 /nfs/dbraw/zinc/60/22/00/822602200.db2.gz RJQOWMBDOPJFQA-UHFFFAOYSA-N 2 0 399.542 4.234 20 30 GIEDRP CC[NH+](CC)Cc1ccccc1C[NH2+]Cc1cn(C)nc1-c1ccc(C#N)cc1 ZINC000180037437 822602216 /nfs/dbraw/zinc/60/22/16/822602216.db2.gz QIVKWVAUKJEAAE-UHFFFAOYSA-N 2 0 387.531 4.090 20 30 GIEDRP COc1ccc(C[NH+]2CCC(C[NH2+][C@@H]3CCc4ccc(C#N)cc43)CC2)cc1 ZINC000572652991 823375944 /nfs/dbraw/zinc/37/59/44/823375944.db2.gz XACBTKAQGMFJNN-XMMPIXPASA-N 2 0 375.516 4.056 20 30 GIEDRP CC[NH+](CC)Cc1ccc(C[NH2+]Cc2cn(C)nc2-c2ccc(C#N)cc2)cc1 ZINC000180037168 822602224 /nfs/dbraw/zinc/60/22/24/822602224.db2.gz PUJJQOUOUZQLBS-UHFFFAOYSA-N 2 0 387.531 4.090 20 30 GIEDRP C[NH+](C)Cc1ccc(C[NH2+]Cc2cccc(OCc3cccc(C#N)c3)c2)cc1 ZINC000125747077 823703423 /nfs/dbraw/zinc/70/34/23/823703423.db2.gz VLJNWSQKMIHOSO-UHFFFAOYSA-N 2 0 385.511 4.489 20 30 GIEDRP CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)[NH2+][C@H](C)c2ccc(C#N)cc2)CC1 ZINC000181643515 821919688 /nfs/dbraw/zinc/91/96/88/821919688.db2.gz RBHHBVHCLLIYMJ-QZTJIDSGSA-N 2 0 380.511 4.251 20 30 GIEDRP C[C@H](C#N)Oc1ccc(C[NH2+]Cc2ccccc2C[N@H+](C)Cc2ccco2)cc1 ZINC000174451034 822791379 /nfs/dbraw/zinc/79/13/79/822791379.db2.gz HVAAWLOGQWQHAU-LJQANCHMSA-N 2 0 389.499 4.492 20 30 GIEDRP N#Cc1ccc(C[NH+]2CCC(Nc3ccc(CC[NH+]4CCCC4)cc3)CC2)cc1 ZINC000182934659 822395808 /nfs/dbraw/zinc/39/58/08/822395808.db2.gz ICOAYBUYJTXRPS-UHFFFAOYSA-N 2 0 388.559 4.273 20 30 GIEDRP CC1CC[NH+](C2CCC([NH2+]Cc3cn(C)nc3-c3ccc(C#N)cc3)CC2)CC1 ZINC000180339949 822666298 /nfs/dbraw/zinc/66/62/98/822666298.db2.gz UGELFTJGDRKJDP-UHFFFAOYSA-N 2 0 391.563 4.091 20 30 GIEDRP COc1ccc([C@H](C)[NH2+]Cc2ccc(OCC#N)cc2)cc1C[NH+]1CCCCC1 ZINC000183210586 822442083 /nfs/dbraw/zinc/44/20/83/822442083.db2.gz UZGZRJQHYMPPQF-IBGZPJMESA-N 2 0 393.531 4.434 20 30 GIEDRP Cc1cc(C)c(N2CC[C@@H]([n+]3ccc(C[N@H+]4CCCC[C@@H]4C)cc3)C2=O)c(C)c1 ZINC000188685889 823286106 /nfs/dbraw/zinc/28/61/06/823286106.db2.gz SHAWFNOKVVGNMP-JTHBVZDNSA-N 2 0 392.567 4.252 20 30 GIEDRP C[C@@H]1CCC[C@H]([NH+]2CCC([NH2+]C3CCC(Oc4ccc(C#N)cn4)CC3)CC2)C1 ZINC000179594873 822509304 /nfs/dbraw/zinc/50/93/04/822509304.db2.gz XTBDUFUHRWVZOS-FAJFIQLJSA-N 2 0 396.579 4.276 20 30 GIEDRP C=CCOc1ccc(C[NH2+]CC2CC[NH+](Cc3ccc(OC)cc3)CC2)cc1 ZINC000063319668 823662140 /nfs/dbraw/zinc/66/21/40/823662140.db2.gz DKIXZXJPBVSXGW-UHFFFAOYSA-N 2 0 380.532 4.262 20 30 GIEDRP C[C@H]([NH2+]Cc1ccc(C[NH+]2C[C@H](C)O[C@@H](C)C2)cc1)c1ccc(OCC#N)cc1 ZINC000181441440 821827898 /nfs/dbraw/zinc/82/78/98/821827898.db2.gz GPYQUUQOZDIIGD-UFYCRDLUSA-N 2 0 393.531 4.049 20 30 GIEDRP C[C@H]([NH2+]Cc1ccc(C[NH+]2C[C@@H](C)O[C@H](C)C2)cc1)c1ccc(OCC#N)cc1 ZINC000181441461 821827913 /nfs/dbraw/zinc/82/79/13/821827913.db2.gz GPYQUUQOZDIIGD-AQNXPRMDSA-N 2 0 393.531 4.049 20 30 GIEDRP CCOc1ccc(OCC)c(NC(=[NH2+])NCc2cccc(C[NH+]3CCCC3)c2)c1 ZINC000170911814 824003974 /nfs/dbraw/zinc/00/39/74/824003974.db2.gz LQFLHZCKZMKPHV-UHFFFAOYSA-N 2 0 396.535 4.007 20 30 GIEDRP COc1ccc(C[NH+]2CCC(C[NH2+][C@H](C)c3ccc(OCC#N)cc3)CC2)cc1 ZINC000181625986 821910166 /nfs/dbraw/zinc/91/01/66/821910166.db2.gz VBCRCPYOJGPFMU-LJQANCHMSA-N 2 0 393.531 4.160 20 30 GIEDRP CN(c1ccccc1C[N@H+](Cc1ccc(C#N)cc1)C1CC1)C1CC[NH+](C)CC1 ZINC000180029864 822600609 /nfs/dbraw/zinc/60/06/09/822600609.db2.gz SMYNRKLVKWIAJC-UHFFFAOYSA-N 2 0 388.559 4.253 20 30 GIEDRP C[C@@H]([NH2+]CCCOC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C#N)cc1 ZINC000181855696 822017810 /nfs/dbraw/zinc/01/78/10/822017810.db2.gz SFBQPBNYHOZZCG-HXUWFJFHSA-N 2 0 377.532 4.280 20 30 GIEDRP C[C@H]([NH2+]C1[C@H](C)C[NH+](Cc2ccccc2)C[C@H]1C)c1ccc(OCC#N)cc1 ZINC000181901706 822031691 /nfs/dbraw/zinc/03/16/91/822031691.db2.gz SWYGFYYLUXESNY-AQNXPRMDSA-N 2 0 377.532 4.396 20 30 GIEDRP C=C(C)CN1CCC([NH2+][C@H](C)c2ccc(OC)c(C[NH+]3CCCCC3)c2)CC1 ZINC000182870379 822383044 /nfs/dbraw/zinc/38/30/44/822383044.db2.gz OXWYBNCYLQEFTG-HXUWFJFHSA-N 2 0 385.596 4.372 20 30 GIEDRP COc1ccc(C[NH2+][C@H](C)[C@H]2CCC[N@@H+](C3CCC3)C2)cc1OCCCC#N ZINC000183102968 822424604 /nfs/dbraw/zinc/42/46/04/822424604.db2.gz AYADZMQCQKYCCV-QUCCMNQESA-N 2 0 385.552 4.120 20 30 GIEDRP CC[NH+](CC)Cc1ccccc1C[NH2+][C@H](C)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000028899214 820369028 /nfs/dbraw/zinc/36/90/28/820369028.db2.gz XVUITSGMFYMRAU-MRXNPFEDSA-N 2 0 398.938 4.170 20 30 GIEDRP CC[NH+](CC)Cc1cccc(C[NH2+]C2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000181529524 821867811 /nfs/dbraw/zinc/86/78/11/821867811.db2.gz GASAVXZHGLDJPG-UHFFFAOYSA-N 2 0 390.575 4.154 20 30 GIEDRP CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)[NH2+][C@H](C)c2cccc(C#N)c2)CC1 ZINC000181702441 821950578 /nfs/dbraw/zinc/95/05/78/821950578.db2.gz AIFWTZWLAJTKKL-QZTJIDSGSA-N 2 0 380.511 4.251 20 30 GIEDRP C[C@H]([NH2+]CCCOC1CC[NH+](Cc2ccccc2)CC1)c1cccc(C#N)c1 ZINC000181855727 822018051 /nfs/dbraw/zinc/01/80/51/822018051.db2.gz CNRSGWBYGHDCFE-FQEVSTJZSA-N 2 0 377.532 4.280 20 30 GIEDRP C[C@@H]1CCC[C@@H]([NH+]2CCC([NH2+]C3CCC(Oc4ccc(C#N)cn4)CC3)CC2)C1 ZINC000179594895 822509333 /nfs/dbraw/zinc/50/93/33/822509333.db2.gz XTBDUFUHRWVZOS-JIRFCBSGSA-N 2 0 396.579 4.276 20 30 GIEDRP C[C@@H](CC[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)[N@H+](C)Cc1ccccc1 ZINC000181847478 822015828 /nfs/dbraw/zinc/01/58/28/822015828.db2.gz IFKIWQPSTPECKO-NRFANRHFSA-N 2 0 390.575 4.023 20 30 GIEDRP [NH2+]=C(NCc1ccccc1C[NH+]1CCCC1)Nc1ccccc1OC(F)(F)F ZINC000178573699 822393049 /nfs/dbraw/zinc/39/30/49/822393049.db2.gz QMKDJZGHUHEZEN-UHFFFAOYSA-N 2 0 392.425 4.108 20 30 GIEDRP CC[NH+](CC)Cc1cccc(NC2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000179751802 822542911 /nfs/dbraw/zinc/54/29/11/822542911.db2.gz NENDZAWLCGQRHG-UHFFFAOYSA-N 2 0 376.548 4.477 20 30 GIEDRP CC[NH+](CC)Cc1ccc(NC2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000191585227 823704652 /nfs/dbraw/zinc/70/46/52/823704652.db2.gz FLUZFDNAZBKBGU-UHFFFAOYSA-N 2 0 376.548 4.477 20 30 GIEDRP C[NH+]=C(NCc1ccc(Cl)s1)NC[C@@H]1CCC[N@H+](C)[C@@H]1c1cccs1 ZINC000177172744 823390516 /nfs/dbraw/zinc/39/05/16/823390516.db2.gz YDQWVKPLGXKDQA-GUYCJALGSA-N 2 0 397.013 4.211 20 30 GIEDRP C[N@H+](Cc1ccccc1C[NH2+]Cc1cnc2ccc(C#N)cn12)C1CCCCC1 ZINC000123410062 823506797 /nfs/dbraw/zinc/50/67/97/823506797.db2.gz NNQIMXXJOITNQT-UHFFFAOYSA-N 2 0 387.531 4.260 20 30 GIEDRP CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)[NH2+][C@H](C)c2ccc(C#N)cc2)CC1 ZINC000181643530 821919507 /nfs/dbraw/zinc/91/95/07/821919507.db2.gz RBHHBVHCLLIYMJ-MSOLQXFVSA-N 2 0 380.511 4.251 20 30 GIEDRP [NH2+]=C(NCc1cccc(C[NH+]2CCCC2)c1)Nc1ccc(OC(F)(F)F)cc1 ZINC000170911777 824004004 /nfs/dbraw/zinc/00/40/04/824004004.db2.gz JHRIQTFDISKSTR-UHFFFAOYSA-N 2 0 392.425 4.108 20 30 GIEDRP C[NH+](C)CCCN(CCC#N)C(=O)Nc1ccccc1C[N@H+](C)C1CCCCC1 ZINC000176544010 823233630 /nfs/dbraw/zinc/23/36/30/823233630.db2.gz NMSAIEKAPDXMGH-UHFFFAOYSA-N 2 0 399.583 4.150 20 30 GIEDRP [NH2+]=C(NCc1ccccc1C[NH+]1CCCC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000170908932 824004082 /nfs/dbraw/zinc/00/40/82/824004082.db2.gz IKJGURPPDNCVRU-UHFFFAOYSA-N 2 0 392.425 4.108 20 30 GIEDRP CC[NH+](CC)Cc1ccccc1C[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000181421572 821817907 /nfs/dbraw/zinc/81/79/07/821817907.db2.gz WUBBMIUETJEZRT-UHFFFAOYSA-N 2 0 390.575 4.154 20 30 GIEDRP C[C@H]([NH2+]Cc1ccc(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1)c1ccc(OCC#N)cc1 ZINC000181441420 821827792 /nfs/dbraw/zinc/82/77/92/821827792.db2.gz GPYQUUQOZDIIGD-ZCNNSNEGSA-N 2 0 393.531 4.049 20 30 GIEDRP C[C@H]([NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1)c1ccc(OCC#N)cc1 ZINC000180538558 822698521 /nfs/dbraw/zinc/69/85/21/822698521.db2.gz RDNHSNGNTMXMBZ-FNXHNPQUSA-N 2 0 375.516 4.435 20 30 GIEDRP Cn1cc(C[NH2+]Cc2ccccc2-c2ccc(C[NH+]3CCCC3)cc2)cc1C#N ZINC000190745981 823604730 /nfs/dbraw/zinc/60/47/30/823604730.db2.gz UXSIWBXWNXESLW-UHFFFAOYSA-N 2 0 384.527 4.449 20 30 GIEDRP C[NH+](C)Cc1ccc(-c2ccccc2C[NH2+]Cc2cnc3ccc(C#N)cn23)cc1 ZINC000123263408 823487461 /nfs/dbraw/zinc/48/74/61/823487461.db2.gz WEPHVWYZCPKAKX-UHFFFAOYSA-N 2 0 395.510 4.224 20 30 GIEDRP CC[NH+](CC)[C@H](CNC1CC[NH+](Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000181388375 821800088 /nfs/dbraw/zinc/80/00/88/821800088.db2.gz USFCNTBSNCECOP-RUZDIDTESA-N 2 0 390.575 4.195 20 30 GIEDRP C=C(Cl)COc1ccc([C@H](C)[NH2+]C2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)cc1 ZINC000181410668 821811306 /nfs/dbraw/zinc/81/13/06/821811306.db2.gz MATLKZQTLWGIDB-WTOYTKOKSA-N 2 0 392.971 4.236 20 30 GIEDRP COc1ccc(C[NH2+][C@H](C)[C@@H]2CCC[N@@H+](C3CCC3)C2)cc1OCCCC#N ZINC000183102927 822424651 /nfs/dbraw/zinc/42/46/51/822424651.db2.gz AYADZMQCQKYCCV-UYAOXDASSA-N 2 0 385.552 4.120 20 30 GIEDRP CCOc1ccc(OCC)c(NC(=[NH2+])NCc2ccccc2C[NH+]2CCCC2)c1 ZINC000170908969 824004163 /nfs/dbraw/zinc/00/41/63/824004163.db2.gz DGQBLDOPPXAIJE-UHFFFAOYSA-N 2 0 396.535 4.007 20 30 GIEDRP C[C@H]1CCC[C@H]([NH+]2CCC([NH2+]C3CCC(Oc4ccc(C#N)cn4)CC3)CC2)C1 ZINC000179594884 822509319 /nfs/dbraw/zinc/50/93/19/822509319.db2.gz XTBDUFUHRWVZOS-NQVGOCGDSA-N 2 0 396.579 4.276 20 30 GIEDRP COc1ccc(C[NH2+]Cc2cccc(C[NH+]3CCCC3)c2)cc1OCCCC#N ZINC000064613816 823852698 /nfs/dbraw/zinc/85/26/98/823852698.db2.gz IJVAWVCWJZWQDH-UHFFFAOYSA-N 2 0 393.531 4.263 20 30 GIEDRP C=C(Cl)COc1ccc([C@H](C)[NH2+]C2CC[NH+]([C@H]3CCCC[C@@H]3O)CC2)cc1 ZINC000181410716 821811333 /nfs/dbraw/zinc/81/13/33/821811333.db2.gz MATLKZQTLWGIDB-HSQYWUDLSA-N 2 0 392.971 4.236 20 30 GIEDRP C=C(C)COc1cc(C[NH2+]CC2CCN(c3cc[nH+]cc3)CC2)ccc1OC ZINC000180275130 822652769 /nfs/dbraw/zinc/65/27/69/822652769.db2.gz VAUOQWBNBMNPSN-UHFFFAOYSA-N 2 0 381.520 4.051 20 30 GIEDRP N#Cc1ccc(C[NH2+]Cc2ccccc2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000048711893 822679393 /nfs/dbraw/zinc/67/93/93/822679393.db2.gz BQXLIJOTGDKFCP-UHFFFAOYSA-N 2 0 396.538 4.170 20 30 GIEDRP C[C@H]([NH2+]CCCOC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C#N)cc1 ZINC000181855678 822018094 /nfs/dbraw/zinc/01/80/94/822018094.db2.gz SFBQPBNYHOZZCG-FQEVSTJZSA-N 2 0 377.532 4.280 20 30 GIEDRP C[C@@H](C#N)Oc1ccc(C[NH2+]Cc2ccccc2C[N@H+](C)Cc2ccco2)cc1 ZINC000174451021 822791471 /nfs/dbraw/zinc/79/14/71/822791471.db2.gz HVAAWLOGQWQHAU-IBGZPJMESA-N 2 0 389.499 4.492 20 30 GIEDRP