smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1c(Br)cc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc1OCC ZINC000263137268 532616647 /nfs/dbraw/zinc/61/66/47/532616647.db2.gz CARPYJWWLDSHHP-DZGCQCFKSA-N 2 1 387.318 2.307 10 0 GEAEMP C[NH+]1CCC([N@@H+]2CCC[C@](O)(CNC(=O)c3ccc(F)c(F)c3)CC2)CC1 ZINC000072148101 205311617 /nfs/dbraw/zinc/31/16/17/205311617.db2.gz ALXPYLCNGKRXHO-HXUWFJFHSA-N 2 1 381.467 2.006 10 0 GEAEMP C[NH+]1CCC([N@H+]2CCC[C@](O)(CNC(=O)c3ccc(F)c(F)c3)CC2)CC1 ZINC000072148101 205311622 /nfs/dbraw/zinc/31/16/22/205311622.db2.gz ALXPYLCNGKRXHO-HXUWFJFHSA-N 2 1 381.467 2.006 10 0 GEAEMP CC(C)c1nn(-c2ccc(Br)cc2)cc1C[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O ZINC000263202182 532618917 /nfs/dbraw/zinc/61/89/17/532618917.db2.gz JECASZPRKPLVKR-DYVFJYSZSA-N 2 1 393.329 2.428 10 0 GEAEMP [NH3+][C@@H]1CC[C@@H]2C[N@H+](Cc3ccc(Br)cc3N3CCOCC3)C[C@H]12 ZINC000261933302 645613245 /nfs/dbraw/zinc/61/32/45/645613245.db2.gz LTEKDWCUXDSUKO-XOKHGSTOSA-N 2 1 380.330 2.455 10 0 GEAEMP [NH3+][C@@H]1CC[C@@H]2C[N@@H+](Cc3ccc(Br)cc3N3CCOCC3)C[C@H]12 ZINC000261933302 645613252 /nfs/dbraw/zinc/61/32/52/645613252.db2.gz LTEKDWCUXDSUKO-XOKHGSTOSA-N 2 1 380.330 2.455 10 0 GEAEMP [NH3+]C1(C(=O)NCc2ccccc2Cl)CCN(c2[nH+]cnc3[nH]ccc32)CC1 ZINC000096900085 136187625 /nfs/dbraw/zinc/18/76/25/136187625.db2.gz SJPMUKKGAJXLAH-UHFFFAOYSA-N 2 1 384.871 2.225 10 0 GEAEMP CCNC(=O)[C@@H]1C[C@H]([NH2+]C2CC[NH+](CC)CC2)CN1Cc1ccc(Cl)cc1 ZINC000299794186 206192120 /nfs/dbraw/zinc/19/21/20/206192120.db2.gz JMZQFUYNRTVPQG-PMACEKPBSA-N 2 1 392.975 2.493 10 0 GEAEMP CNc1nc(N2CCC(CC(=O)NCCC[NH+]3CCC(C)CC3)CC2)cc[nH+]1 ZINC000065282117 136162408 /nfs/dbraw/zinc/16/24/08/136162408.db2.gz USPJHUUMKKJBDN-UHFFFAOYSA-N 2 1 388.560 2.363 10 0 GEAEMP Cn1ccnc1CNC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000012304872 204393460 /nfs/dbraw/zinc/39/34/60/204393460.db2.gz CYCLODMRQPUVRE-HXUWFJFHSA-N 2 1 395.551 2.413 10 0 GEAEMP Cn1ccnc1CNC(=O)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000012304872 204393464 /nfs/dbraw/zinc/39/34/64/204393464.db2.gz CYCLODMRQPUVRE-HXUWFJFHSA-N 2 1 395.551 2.413 10 0 GEAEMP CCn1cc(CC[NH+]2CCC(C(=O)N3CCC[N@@H+](C)CC3)CC2)c2cccnc21 ZINC000065165004 205214591 /nfs/dbraw/zinc/21/45/91/205214591.db2.gz FDOOELLZRVSYOR-UHFFFAOYSA-N 2 1 397.567 2.475 10 0 GEAEMP COC1(c2nc(-c3cnccn3)no2)CC[NH+](CCCn2cc[nH+]c2C)CC1 ZINC000583615860 570801114 /nfs/dbraw/zinc/80/11/14/570801114.db2.gz DZPGVNXSWRSUQT-UHFFFAOYSA-N 2 1 383.456 2.059 10 0 GEAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)[C@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000179307841 532228172 /nfs/dbraw/zinc/22/81/72/532228172.db2.gz BFFOHSBTYLUSNG-GUYCJALGSA-N 2 1 398.345 2.000 10 0 GEAEMP CC[N@H+]1CCC[C@@H]1CN(Cc1ccc(CO)o1)CC1CC[NH+](CCOC)CC1 ZINC000020995153 207222632 /nfs/dbraw/zinc/22/26/32/207222632.db2.gz NYKLUVCTADBIJB-HXUWFJFHSA-N 2 1 393.572 2.417 10 0 GEAEMP CCN1CCC[C@@H]1C[N@@H+](Cc1ccc(CO)o1)CC1CC[NH+](CCOC)CC1 ZINC000020995153 207222636 /nfs/dbraw/zinc/22/26/36/207222636.db2.gz NYKLUVCTADBIJB-HXUWFJFHSA-N 2 1 393.572 2.417 10 0 GEAEMP CCN1CCC[C@@H]1C[N@H+](Cc1ccc(CO)o1)CC1CC[NH+](CCOC)CC1 ZINC000020995153 207222639 /nfs/dbraw/zinc/22/26/39/207222639.db2.gz NYKLUVCTADBIJB-HXUWFJFHSA-N 2 1 393.572 2.417 10 0 GEAEMP CC[N@H+]1CCC[C@@H]1CN(Cc1cc(C)n[nH]1)CC1CC[NH+](CCOC)CC1 ZINC000022851476 207263638 /nfs/dbraw/zinc/26/36/38/207263638.db2.gz ISFSVFORVVQWQG-OAQYLSRUSA-N 2 1 377.577 2.363 10 0 GEAEMP CC[N@@H+]1CCC[C@@H]1CN(Cc1cc(C)[nH]n1)CC1CC[NH+](CCOC)CC1 ZINC000022851476 207263641 /nfs/dbraw/zinc/26/36/41/207263641.db2.gz ISFSVFORVVQWQG-OAQYLSRUSA-N 2 1 377.577 2.363 10 0 GEAEMP CC[N@H+]1CCC[C@@H]1CN(Cc1cc(C)[nH]n1)CC1CC[NH+](CCOC)CC1 ZINC000022851476 207263644 /nfs/dbraw/zinc/26/36/44/207263644.db2.gz ISFSVFORVVQWQG-OAQYLSRUSA-N 2 1 377.577 2.363 10 0 GEAEMP COCC[N@@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCCCCC2)c(OC)c1 ZINC000011701524 570393058 /nfs/dbraw/zinc/39/30/58/570393058.db2.gz PNUOWZIWSKHNLB-IBGZPJMESA-N 2 1 380.529 2.389 10 0 GEAEMP Brc1cc(C[NH2+][C@@H]2CCC[C@H]2[C@H]2COCC[NH2+]2)cc2c1OCCO2 ZINC000261988756 532582162 /nfs/dbraw/zinc/58/21/62/532582162.db2.gz SMYCLGMMUQYZAH-FVQBIDKESA-N 2 1 397.313 2.467 10 0 GEAEMP COc1cc(C[NH2+]Cc2cc(C)no2)ccc1OC[C@H](O)C[NH+]1CCCC1 ZINC000014978812 207037322 /nfs/dbraw/zinc/03/73/22/207037322.db2.gz GPBAIGINIVOOFP-QGZVFWFLSA-N 2 1 375.469 2.117 10 0 GEAEMP CCC[N@H+]1CC2(C[C@H]1C(=O)N(C)Cc1cnn(CC)c1C)CC[NH+](C)CC2 ZINC000072473910 208030425 /nfs/dbraw/zinc/03/04/25/208030425.db2.gz XAGQFQANBLGNMM-IBGZPJMESA-N 2 1 375.561 2.366 10 0 GEAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)[C@H](C(N)=O)c2ccc(Br)cc2)CC1 ZINC000106124409 643224397 /nfs/dbraw/zinc/22/43/97/643224397.db2.gz ROFAKFJASOSBDP-GUYCJALGSA-N 2 1 398.345 2.000 10 0 GEAEMP [NH3+]C1(C(=O)NC2CC[NH+](Cc3ccc(Br)cc3)CC2)CCOCC1 ZINC000261762934 645598196 /nfs/dbraw/zinc/59/81/96/645598196.db2.gz GANSUVILKZTHRI-UHFFFAOYSA-N 2 1 396.329 2.038 10 0 GEAEMP CCn1nc(C(=O)N2CCC[N@@H+](C)CC2)c2c1CC[C@H]([NH+](C)CC(C)C)C2 ZINC000014744726 207028043 /nfs/dbraw/zinc/02/80/43/207028043.db2.gz SESDQNMBGAZAHD-KRWDZBQOSA-N 2 1 375.561 2.126 10 0 GEAEMP CCn1nc(C(=O)N2CCC[NH+](C)CC2)c2c1CC[C@H]([N@H+](C)CC(C)C)C2 ZINC000014744726 207028045 /nfs/dbraw/zinc/02/80/45/207028045.db2.gz SESDQNMBGAZAHD-KRWDZBQOSA-N 2 1 375.561 2.126 10 0 GEAEMP CCn1nc(C(=O)N2CCC[NH+](C)CC2)c2c1CC[C@H]([N@@H+](C)CC(C)C)C2 ZINC000014744726 207028050 /nfs/dbraw/zinc/02/80/50/207028050.db2.gz SESDQNMBGAZAHD-KRWDZBQOSA-N 2 1 375.561 2.126 10 0 GEAEMP CCn1nc(C(=O)N2CCC[N@@H+](C)CC2)c2c1CC[C@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000014752045 207029440 /nfs/dbraw/zinc/02/94/40/207029440.db2.gz XPPZJVIRESZLPK-KRWDZBQOSA-N 2 1 399.539 2.229 10 0 GEAEMP [NH3+]C1(CNC(=O)c2ccc(Cl)cc2)CCN(c2[nH+]cnc3[nH]ccc32)CC1 ZINC000045391908 132423599 /nfs/dbraw/zinc/42/35/99/132423599.db2.gz RGWZIOREBVBEMI-UHFFFAOYSA-N 2 1 384.871 2.339 10 0 GEAEMP [NH3+][C@@H]1CC[C@H]2C[N@H+](Cc3ccc(Br)cc3N3CCOCC3)C[C@@H]12 ZINC000261933294 645613483 /nfs/dbraw/zinc/61/34/83/645613483.db2.gz LTEKDWCUXDSUKO-IAOVAPTHSA-N 2 1 380.330 2.455 10 0 GEAEMP [NH3+][C@@H]1CC[C@H]2C[N@@H+](Cc3ccc(Br)cc3N3CCOCC3)C[C@@H]12 ZINC000261933294 645613485 /nfs/dbraw/zinc/61/34/85/645613485.db2.gz LTEKDWCUXDSUKO-IAOVAPTHSA-N 2 1 380.330 2.455 10 0 GEAEMP CCCOc1c(Br)cc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc1OCC ZINC000263137269 532616498 /nfs/dbraw/zinc/61/64/98/532616498.db2.gz CARPYJWWLDSHHP-HIFRSBDPSA-N 2 1 387.318 2.307 10 0 GEAEMP CCn1nc(C(=O)N2CCC[N@@H+](C)CC2)c2c1CC[C@@H]([NH+](C)CC(C)C)C2 ZINC000014744727 207028316 /nfs/dbraw/zinc/02/83/16/207028316.db2.gz SESDQNMBGAZAHD-QGZVFWFLSA-N 2 1 375.561 2.126 10 0 GEAEMP CCn1nc(C(=O)N2CCC[NH+](C)CC2)c2c1CC[C@@H]([N@H+](C)CC(C)C)C2 ZINC000014744727 207028320 /nfs/dbraw/zinc/02/83/20/207028320.db2.gz SESDQNMBGAZAHD-QGZVFWFLSA-N 2 1 375.561 2.126 10 0 GEAEMP CCn1nc(C(=O)N2CCC[NH+](C)CC2)c2c1CC[C@@H]([N@@H+](C)CC(C)C)C2 ZINC000014744727 207028322 /nfs/dbraw/zinc/02/83/22/207028322.db2.gz SESDQNMBGAZAHD-QGZVFWFLSA-N 2 1 375.561 2.126 10 0 GEAEMP Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1NC(N)=[NH2+] ZINC000022060069 207245761 /nfs/dbraw/zinc/24/57/61/207245761.db2.gz AJNIAMJOBVYWFM-UHFFFAOYSA-N 2 1 380.496 2.300 10 0 in-vitro GEAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)[C@H](C(N)=O)c2ccc(Br)cc2)CC1 ZINC000106124413 643224271 /nfs/dbraw/zinc/22/42/71/643224271.db2.gz ROFAKFJASOSBDP-DYVFJYSZSA-N 2 1 398.345 2.000 10 0 GEAEMP CCOc1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc(Br)c1OC(F)F ZINC000263191658 532618116 /nfs/dbraw/zinc/61/81/16/532618116.db2.gz HZAZAGCARMYHAE-ZYHUDNBSSA-N 2 1 395.244 2.119 10 0 GEAEMP CN(Cc1ccccc1)C(=O)CCc1ccc(N2C(=[NH2+])NC(=[NH2+])NC2(C)C)cc1 ZINC000016954723 206296656 /nfs/dbraw/zinc/29/66/56/206296656.db2.gz QNUFPLAEFPQXHH-UHFFFAOYSA-N 2 1 392.507 2.463 10 0 GEAEMP COc1ccc(C[NH2+]C2CCCC2)cc1OC[C@@H](O)CN1CCC[N@@H+](C)CC1 ZINC000020452506 207193729 /nfs/dbraw/zinc/19/37/29/207193729.db2.gz CHRQYRKJTQFIER-FQEVSTJZSA-N 2 1 391.556 2.105 10 0 GEAEMP COc1ccc(C[NH2+]C2CCCC2)cc1OC[C@@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000020452506 207193734 /nfs/dbraw/zinc/19/37/34/207193734.db2.gz CHRQYRKJTQFIER-FQEVSTJZSA-N 2 1 391.556 2.105 10 0 GEAEMP COc1ccc(C[NH2+]C2CCCC2)cc1OC[C@@H](O)C[N@H+]1CCCN(C)CC1 ZINC000020452506 207193738 /nfs/dbraw/zinc/19/37/38/207193738.db2.gz CHRQYRKJTQFIER-FQEVSTJZSA-N 2 1 391.556 2.105 10 0 GEAEMP CC[N@H+]1CCc2nc(-c3cccc(C[NH+](C)C[C@@H]4CCCO4)c3)[nH]c(=O)c2C1 ZINC000082039370 208076403 /nfs/dbraw/zinc/07/64/03/208076403.db2.gz RCCRWWZHXVTITC-SFHVURJKSA-N 2 1 382.508 2.426 10 0 GEAEMP CC[NH+]1CCc2nc(-c3cccc(C[N@H+](C)C[C@@H]4CCCO4)c3)[nH]c(=O)c2C1 ZINC000082039370 208076408 /nfs/dbraw/zinc/07/64/08/208076408.db2.gz RCCRWWZHXVTITC-SFHVURJKSA-N 2 1 382.508 2.426 10 0 GEAEMP CC[NH+]1CCc2nc(-c3cccc(C[N@@H+](C)C[C@@H]4CCCO4)c3)[nH]c(=O)c2C1 ZINC000082039370 208076416 /nfs/dbraw/zinc/07/64/16/208076416.db2.gz RCCRWWZHXVTITC-SFHVURJKSA-N 2 1 382.508 2.426 10 0 GEAEMP O=S(=O)(N[C@@H]1CC[N@@H+](CC2CC2)C1)c1ccc(C[NH2+]C2CCCC2)cc1 ZINC000072317312 222226549 /nfs/dbraw/zinc/22/65/49/222226549.db2.gz JOBUGGBEIJPMPR-LJQANCHMSA-N 2 1 377.554 2.481 10 0 GEAEMP [NH3+][C@@H]1CC[C@H]2C[N@H+](Cc3ccc(Br)cc3N3CCOCC3)C[C@H]12 ZINC000261933300 645613488 /nfs/dbraw/zinc/61/34/88/645613488.db2.gz LTEKDWCUXDSUKO-RRQGHBQHSA-N 2 1 380.330 2.455 10 0 GEAEMP [NH3+][C@@H]1CC[C@H]2C[N@@H+](Cc3ccc(Br)cc3N3CCOCC3)C[C@H]12 ZINC000261933300 645613491 /nfs/dbraw/zinc/61/34/91/645613491.db2.gz LTEKDWCUXDSUKO-RRQGHBQHSA-N 2 1 380.330 2.455 10 0 GEAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)[C@@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000245724006 532524133 /nfs/dbraw/zinc/52/41/33/532524133.db2.gz BFFOHSBTYLUSNG-CXAGYDPISA-N 2 1 398.345 2.000 10 0 GEAEMP CCOc1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc(Br)c1OC(F)F ZINC000263191654 532619224 /nfs/dbraw/zinc/61/92/24/532619224.db2.gz HZAZAGCARMYHAE-PWSUYJOCSA-N 2 1 395.244 2.119 10 0 GEAEMP [NH3+][C@@H]1CC[C@@H]2C[N@H+](Cc3ccc(Br)cc3N3CCOCC3)C[C@@H]12 ZINC000261933296 645613216 /nfs/dbraw/zinc/61/32/16/645613216.db2.gz LTEKDWCUXDSUKO-KBRIMQKVSA-N 2 1 380.330 2.455 10 0 GEAEMP [NH3+][C@@H]1CC[C@@H]2C[N@@H+](Cc3ccc(Br)cc3N3CCOCC3)C[C@@H]12 ZINC000261933296 645613228 /nfs/dbraw/zinc/61/32/28/645613228.db2.gz LTEKDWCUXDSUKO-KBRIMQKVSA-N 2 1 380.330 2.455 10 0 GEAEMP CC[N@H+]1CCC[C@@H]1CNC(=O)CCC1CC[NH+](CCCn2cccn2)CC1 ZINC000015063396 210145341 /nfs/dbraw/zinc/14/53/41/210145341.db2.gz VBRPNJIXDBMGGX-HXUWFJFHSA-N 2 1 375.561 2.366 10 0 GEAEMP Brc1cc(C[NH2+][C@@H]2CCC[C@H]2[C@@H]2COCC[NH2+]2)cc2c1OCCO2 ZINC000261988752 532582091 /nfs/dbraw/zinc/58/20/91/532582091.db2.gz SMYCLGMMUQYZAH-BMFZPTHFSA-N 2 1 397.313 2.467 10 0 GEAEMP O=S(=O)(N[C@H]1CC[N@@H+](CC2CC2)C1)c1ccc(C[NH2+]C2CCCC2)cc1 ZINC000072317313 211090063 /nfs/dbraw/zinc/09/00/63/211090063.db2.gz JOBUGGBEIJPMPR-IBGZPJMESA-N 2 1 377.554 2.481 10 0 GEAEMP CCn1nc(C(=O)N2CCC[N@@H+](C)CC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000014752047 210126554 /nfs/dbraw/zinc/12/65/54/210126554.db2.gz XPPZJVIRESZLPK-QGZVFWFLSA-N 2 1 399.539 2.229 10 0 GEAEMP Brc1cc(C[NH2+][C@@H]2CCC[C@@H]2[C@@H]2COCC[NH2+]2)cc2c1OCCO2 ZINC000261988762 532581662 /nfs/dbraw/zinc/58/16/62/532581662.db2.gz SMYCLGMMUQYZAH-IMJJTQAJSA-N 2 1 397.313 2.467 10 0 GEAEMP CCOc1cc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc(Br)c1OC(F)F ZINC000263191648 532618671 /nfs/dbraw/zinc/61/86/71/532618671.db2.gz HZAZAGCARMYHAE-CMPLNLGQSA-N 2 1 395.244 2.119 10 0 GEAEMP CC[N@H+]1CCC[C@H]1CN(Cc1ccc(CO)o1)CC1CC[NH+](CCOC)CC1 ZINC000020995156 210373081 /nfs/dbraw/zinc/37/30/81/210373081.db2.gz NYKLUVCTADBIJB-FQEVSTJZSA-N 2 1 393.572 2.417 10 0 GEAEMP CCN1CCC[C@H]1C[N@@H+](Cc1ccc(CO)o1)CC1CC[NH+](CCOC)CC1 ZINC000020995156 210373083 /nfs/dbraw/zinc/37/30/83/210373083.db2.gz NYKLUVCTADBIJB-FQEVSTJZSA-N 2 1 393.572 2.417 10 0 GEAEMP CCN1CCC[C@H]1C[N@H+](Cc1ccc(CO)o1)CC1CC[NH+](CCOC)CC1 ZINC000020995156 210373087 /nfs/dbraw/zinc/37/30/87/210373087.db2.gz NYKLUVCTADBIJB-FQEVSTJZSA-N 2 1 393.572 2.417 10 0 GEAEMP [NH3+]CC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2[nH+]cnc3[nH]ccc32)CC1 ZINC000089223223 136175461 /nfs/dbraw/zinc/17/54/61/136175461.db2.gz KTSPJBHPFWJTSO-UHFFFAOYSA-N 2 1 398.898 2.473 10 0 GEAEMP CCOC(=O)c1nn(CC[NH+](C)C)c2c1C[N@@H+](C1Cc3ccccc3C1)CC2 ZINC000019110893 210226123 /nfs/dbraw/zinc/22/61/23/210226123.db2.gz LYFITPYUAMZXTK-UHFFFAOYSA-N 2 1 382.508 2.147 10 0 GEAEMP CCOC(=O)c1nn(CC[NH+](C)C)c2c1C[N@H+](C1Cc3ccccc3C1)CC2 ZINC000019110893 210226125 /nfs/dbraw/zinc/22/61/25/210226125.db2.gz LYFITPYUAMZXTK-UHFFFAOYSA-N 2 1 382.508 2.147 10 0 GEAEMP CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H](c1cncn1C)[NH2+][C@]2(CO)Cc1c[nH]c2ccccc12 ZINC000067758372 211021114 /nfs/dbraw/zinc/02/11/14/211021114.db2.gz ZJNPDHGGYNJSBY-KSCDAYEDSA-N 2 1 379.508 2.087 10 0 GEAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CC(=O)N(C)Cc2ccc(Cl)s2)CC1 ZINC000170941909 644297473 /nfs/dbraw/zinc/29/74/73/644297473.db2.gz KUZYSTOOFYMYEF-CQSZACIVSA-N 2 1 387.977 2.385 10 0 GEAEMP CN(CC[NH+](C)C)Cc1ccccc1OC[C@@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000095516576 211265385 /nfs/dbraw/zinc/26/53/85/211265385.db2.gz OZKLAMHMRXYRBW-QHCPKHFHSA-N 2 1 397.563 2.478 10 0 GEAEMP COc1ccc(CC(=O)N2CCC[C@H]([N@H+](C)CCC[NH+](C)C)C2)cc1OC ZINC000019789711 210296034 /nfs/dbraw/zinc/29/60/34/210296034.db2.gz MZXCZAWUGITJSF-SFHVURJKSA-N 2 1 377.529 2.121 10 0 GEAEMP COc1ccc(CC(=O)N2CCC[C@H]([N@@H+](C)CCC[NH+](C)C)C2)cc1OC ZINC000019789711 210296036 /nfs/dbraw/zinc/29/60/36/210296036.db2.gz MZXCZAWUGITJSF-SFHVURJKSA-N 2 1 377.529 2.121 10 0 GEAEMP COCC[N@@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCCCCC2)c(OC)c1 ZINC000011701509 570393087 /nfs/dbraw/zinc/39/30/87/570393087.db2.gz PNUOWZIWSKHNLB-LJQANCHMSA-N 2 1 380.529 2.389 10 0 GEAEMP CC[N@H+]1CCC[C@H]1CN(Cc1[nH]cnc1C)CC1CC[NH+](CCOC)CC1 ZINC000022914089 570571304 /nfs/dbraw/zinc/57/13/04/570571304.db2.gz UDYVUASOAGWRKU-FQEVSTJZSA-N 2 1 377.577 2.363 10 0 GEAEMP CCN1CCC[C@H]1C[N@@H+](Cc1[nH]cnc1C)CC1CC[NH+](CCOC)CC1 ZINC000022914089 570571306 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GEAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)[C@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000179307852 532228130 /nfs/dbraw/zinc/22/81/30/532228130.db2.gz BFFOHSBTYLUSNG-DYVFJYSZSA-N 2 1 398.345 2.000 10 0 GEAEMP CCOc1cc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc(Br)c1OC(F)F ZINC000263191651 532618738 /nfs/dbraw/zinc/61/87/38/532618738.db2.gz HZAZAGCARMYHAE-JQWIXIFHSA-N 2 1 395.244 2.119 10 0 GEAEMP CN(Cc1ccccc1)C(=O)Cc1ccc(N2C(=[NH2+])NC(=[NH2+])NC2(C)C)cc1 ZINC000016955421 209235585 /nfs/dbraw/zinc/23/55/85/209235585.db2.gz HQUQJZWFBPGNRL-UHFFFAOYSA-N 2 1 378.480 2.073 10 0 GEAEMP CN(C(=O)CCc1ccc(N2C(=[NH2+])NC(=[NH2+])NC2(C)C)cc1)c1ccccc1 ZINC000016954279 209235139 /nfs/dbraw/zinc/23/51/39/209235139.db2.gz HIIXGNVZPINXST-UHFFFAOYSA-N 2 1 378.480 2.468 10 0 GEAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)[C@@H](C(N)=O)c2ccc(Br)cc2)CC1 ZINC000247779541 645519015 /nfs/dbraw/zinc/51/90/15/645519015.db2.gz ROFAKFJASOSBDP-CXAGYDPISA-N 2 1 398.345 2.000 10 0 GEAEMP CC(C)c1nn(-c2ccc(Br)cc2)cc1C[NH2+]C[C@H]1C[NH2+]C[C@@H]1O ZINC000263202185 532618176 /nfs/dbraw/zinc/61/81/76/532618176.db2.gz JECASZPRKPLVKR-GUYCJALGSA-N 2 1 393.329 2.428 10 0 GEAEMP CN(CC[NH+](C)C)Cc1ccccc1OC[C@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000095516575 211265022 /nfs/dbraw/zinc/26/50/22/211265022.db2.gz OZKLAMHMRXYRBW-HSZRJFAPSA-N 2 1 397.563 2.478 10 0 GEAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)[C@@H](C(N)=O)c2cccc(Br)c2)CC1 ZINC000245724009 532523591 /nfs/dbraw/zinc/52/35/91/532523591.db2.gz BFFOHSBTYLUSNG-SUMWQHHRSA-N 2 1 398.345 2.000 10 0 GEAEMP CC(C)c1nn(-c2ccc(Br)cc2)cc1C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O ZINC000263201475 532618880 /nfs/dbraw/zinc/61/88/80/532618880.db2.gz JECASZPRKPLVKR-CXAGYDPISA-N 2 1 393.329 2.428 10 0 GEAEMP Cn1ccnc1CNC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000012304874 221177588 /nfs/dbraw/zinc/17/75/88/221177588.db2.gz CYCLODMRQPUVRE-FQEVSTJZSA-N 2 1 395.551 2.413 10 0 GEAEMP Cn1ccnc1CNC(=O)[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000012304874 221177592 /nfs/dbraw/zinc/17/75/92/221177592.db2.gz CYCLODMRQPUVRE-FQEVSTJZSA-N 2 1 395.551 2.413 10 0 GEAEMP CCC[NH+]1CCC([N@@H+]2CCC[C@H](n3cc(C(=O)NCC(C)C)nn3)C2)CC1 ZINC000014981625 221324990 /nfs/dbraw/zinc/32/49/90/221324990.db2.gz HBMNAZSXCOTYRK-SFHVURJKSA-N 2 1 376.549 2.175 10 0 GEAEMP CCC[NH+]1CCC([N@H+]2CCC[C@H](n3cc(C(=O)NCC(C)C)nn3)C2)CC1 ZINC000014981625 221324992 /nfs/dbraw/zinc/32/49/92/221324992.db2.gz HBMNAZSXCOTYRK-SFHVURJKSA-N 2 1 376.549 2.175 10 0 GEAEMP C[N@H+]1CCC[C@H]1CCNC(=O)C1(Oc2cccc3ncccc32)CC[NH2+]CC1 ZINC000065452281 222130124 /nfs/dbraw/zinc/13/01/24/222130124.db2.gz WMTSYBMWYWIPIC-KRWDZBQOSA-N 2 1 382.508 2.336 10 0 GEAEMP CC(C)c1nn(-c2ccc(Br)cc2)cc1C[NH2+]C[C@H]1C[NH2+]C[C@H]1O ZINC000263202188 532618391 /nfs/dbraw/zinc/61/83/91/532618391.db2.gz JECASZPRKPLVKR-SUMWQHHRSA-N 2 1 393.329 2.428 10 0 GEAEMP CCC[NH+]1CCC([N@@H+]2CCC[C@@H](n3cc(C(=O)NCC(C)C)nn3)C2)CC1 ZINC000014981623 221325006 /nfs/dbraw/zinc/32/50/06/221325006.db2.gz HBMNAZSXCOTYRK-GOSISDBHSA-N 2 1 376.549 2.175 10 0 GEAEMP CCC[NH+]1CCC([N@H+]2CCC[C@@H](n3cc(C(=O)NCC(C)C)nn3)C2)CC1 ZINC000014981623 221325011 /nfs/dbraw/zinc/32/50/11/221325011.db2.gz HBMNAZSXCOTYRK-GOSISDBHSA-N 2 1 376.549 2.175 10 0 GEAEMP COCC[N@@H+]1C[C@H](CO)C2(C1)CC[NH+](Cc1ccc(Br)o1)CC2 ZINC000169789556 644282733 /nfs/dbraw/zinc/28/27/33/644282733.db2.gz XOSHZZCCPNPWMB-CQSZACIVSA-N 2 1 387.318 2.195 10 0 GEAEMP COCC[N@H+]1C[C@H](CO)C2(C1)CC[NH+](Cc1ccc(Br)o1)CC2 ZINC000169789556 644282741 /nfs/dbraw/zinc/28/27/41/644282741.db2.gz XOSHZZCCPNPWMB-CQSZACIVSA-N 2 1 387.318 2.195 10 0 GEAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CC(=O)N(C)Cc2ccc(Cl)s2)CC1 ZINC000170941908 644297713 /nfs/dbraw/zinc/29/77/13/644297713.db2.gz KUZYSTOOFYMYEF-AWEZNQCLSA-N 2 1 387.977 2.385 10 0 GEAEMP Brc1cc(C[NH2+][C@@H]2CCC[C@@H]2[C@H]2COCC[NH2+]2)cc2c1OCCO2 ZINC000261988766 532582169 /nfs/dbraw/zinc/58/21/69/532582169.db2.gz SMYCLGMMUQYZAH-NUEKZKHPSA-N 2 1 397.313 2.467 10 0 GEAEMP CCCOc1c(Br)cc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc1OCC ZINC000263137271 532617213 /nfs/dbraw/zinc/61/72/13/532617213.db2.gz CARPYJWWLDSHHP-ZFWWWQNUSA-N 2 1 387.318 2.307 10 0 GEAEMP COc1cc(CN(C)CCC[NH+](C)C)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000014981476 221325448 /nfs/dbraw/zinc/32/54/48/221325448.db2.gz PJMDHAUWJRKZSE-LJQANCHMSA-N 2 1 381.561 2.159 10 0 GEAEMP CCCOc1c(Br)cc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc1OCC ZINC000263137270 532616445 /nfs/dbraw/zinc/61/64/45/532616445.db2.gz CARPYJWWLDSHHP-UKRRQHHQSA-N 2 1 387.318 2.307 10 0 GEAEMP CCC[N@H+]1CC2(C[C@@H]1C(=O)N(C)Cc1cnn(CC)c1C)CC[NH+](C)CC2 ZINC000072473909 222264443 /nfs/dbraw/zinc/26/44/43/222264443.db2.gz XAGQFQANBLGNMM-LJQANCHMSA-N 2 1 375.561 2.366 10 0 GEAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)[C@@H](C(N)=O)c2ccc(Br)cc2)CC1 ZINC000247779544 645518968 /nfs/dbraw/zinc/51/89/68/645518968.db2.gz ROFAKFJASOSBDP-SUMWQHHRSA-N 2 1 398.345 2.000 10 0 GEAEMP CC(C)[NH+]1CCC([N@H+]2CCC[C@H](C(=O)NCc3cn4c(n3)SCC4)C2)CC1 ZINC000012299942 221175910 /nfs/dbraw/zinc/17/59/10/221175910.db2.gz DCGMYSSOTNPZNB-INIZCTEOSA-N 2 1 391.585 2.190 10 0 GEAEMP O=C([C@@H]1CCC[N@H+](C2CC[NH+](C3Cc4ccccc4C3)CC2)C1)N1CCOCC1 ZINC000067650567 222151634 /nfs/dbraw/zinc/15/16/34/222151634.db2.gz IKJLUZDQUJOVKF-OAQYLSRUSA-N 2 1 397.563 2.189 10 0 GEAEMP CC[N@H+]1CCC[C@@H]1CN(Cc1[nH]cnc1C)CC1CC[NH+](CCOC)CC1 ZINC000022914083 570571103 /nfs/dbraw/zinc/57/11/03/570571103.db2.gz UDYVUASOAGWRKU-HXUWFJFHSA-N 2 1 377.577 2.363 10 0 GEAEMP CCN1CCC[C@@H]1C[N@@H+](Cc1[nH]cnc1C)CC1CC[NH+](CCOC)CC1 ZINC000022914083 570571107 /nfs/dbraw/zinc/57/11/07/570571107.db2.gz UDYVUASOAGWRKU-HXUWFJFHSA-N 2 1 377.577 2.363 10 0 GEAEMP CCN1CCC[C@@H]1C[N@H+](Cc1[nH]cnc1C)CC1CC[NH+](CCOC)CC1 ZINC000022914083 570571112 /nfs/dbraw/zinc/57/11/12/570571112.db2.gz UDYVUASOAGWRKU-HXUWFJFHSA-N 2 1 377.577 2.363 10 0 GEAEMP CCn1cc(CC[NH+]2CCC(C(=O)N3CC[NH+](C)CC3)CC2)c2cccnc21 ZINC000065165001 222105088 /nfs/dbraw/zinc/10/50/88/222105088.db2.gz WRLOEEAMQVJYIO-UHFFFAOYSA-N 2 1 383.540 2.085 10 0 GEAEMP O=C([C@H]1CCC[N@H+](C2CC[NH+](C3Cc4ccccc4C3)CC2)C1)N1CCOCC1 ZINC000067650565 222152924 /nfs/dbraw/zinc/15/29/24/222152924.db2.gz IKJLUZDQUJOVKF-NRFANRHFSA-N 2 1 397.563 2.189 10 0 GEAEMP