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+]=C(NCc1cc(Br)ccc1OC)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262084185 645616251 /nfs/dbraw/zinc/61/62/51/645616251.db2.gz XVPZIVXKFWGYPR-CQSZACIVSA-N 2 1 381.318 2.359 20 30 GEEDMP C[NH+]=C(NCc1cc(Br)ccc1OC)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262084185 645616260 /nfs/dbraw/zinc/61/62/60/645616260.db2.gz XVPZIVXKFWGYPR-CQSZACIVSA-N 2 1 381.318 2.359 20 30 GEEDMP C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N(C)Cc1nc2c(s1)CCCC2 ZINC000262761201 645644621 /nfs/dbraw/zinc/64/46/21/645644621.db2.gz FXKWTXKQDGDTOC-GOSISDBHSA-N 2 1 381.615 2.466 20 30 GEEDMP C#CC[N@H+](C)CCC[NH2+]C[C@H](O)COc1ccc(Cl)cc1Br ZINC000819335061 653749430 /nfs/dbraw/zinc/74/94/30/653749430.db2.gz QDAYMDWYWBSISU-AWEZNQCLSA-N 2 1 389.721 2.387 20 30 GEEDMP C#CC[N@@H+](C)CCC[NH2+]C[C@H](O)COc1ccc(Cl)cc1Br ZINC000819335061 653749432 /nfs/dbraw/zinc/74/94/32/653749432.db2.gz QDAYMDWYWBSISU-AWEZNQCLSA-N 2 1 389.721 2.387 20 30 GEEDMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)NC(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883116736 653828691 /nfs/dbraw/zinc/82/86/91/653828691.db2.gz CQMFIZWTHCTBFV-LBPRGKRZSA-N 2 1 397.321 2.109 20 30 GEEDMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)NC(=O)Nc1ccc(Br)c(C#N)n1 ZINC000883116736 653828695 /nfs/dbraw/zinc/82/86/95/653828695.db2.gz CQMFIZWTHCTBFV-LBPRGKRZSA-N 2 1 397.321 2.109 20 30 GEEDMP C=CCOc1c(Br)cc(C[NH2+]C[C@]2(O)CC[N@H+](C)C2)cc1OC ZINC000546565092 651002149 /nfs/dbraw/zinc/00/21/49/651002149.db2.gz MFXFGOLSYUHKNE-QGZVFWFLSA-N 2 1 385.302 2.179 20 30 GEEDMP C=CCOc1c(Br)cc(C[NH2+]C[C@]2(O)CC[N@@H+](C)C2)cc1OC ZINC000546565092 651002152 /nfs/dbraw/zinc/00/21/52/651002152.db2.gz MFXFGOLSYUHKNE-QGZVFWFLSA-N 2 1 385.302 2.179 20 30 GEEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@H]1COc2cc(F)c(Br)cc21 ZINC000261719848 645596792 /nfs/dbraw/zinc/59/67/92/645596792.db2.gz NHRSQXQOSQACHZ-YGRLFVJLSA-N 2 1 385.281 2.410 20 30 GEEDMP CC(C)[N@@H+]1CCO[C@H](C(=[NH2+])NOCc2cc(C#N)ccc2Br)C1 ZINC000754885980 652450412 /nfs/dbraw/zinc/45/04/12/652450412.db2.gz RLGXEMBULHDPBB-HNNXBMFYSA-N 2 1 381.274 2.428 20 30 GEEDMP CC(C)[N@H+]1CCO[C@H](C(=[NH2+])NOCc2cc(C#N)ccc2Br)C1 ZINC000754885980 652450416 /nfs/dbraw/zinc/45/04/16/652450416.db2.gz RLGXEMBULHDPBB-HNNXBMFYSA-N 2 1 381.274 2.428 20 30 GEEDMP C#CC[N@H+](C)CCC[NH2+]C[C@@H](O)COc1ccc(Cl)cc1Br ZINC000819335062 653749444 /nfs/dbraw/zinc/74/94/44/653749444.db2.gz QDAYMDWYWBSISU-CQSZACIVSA-N 2 1 389.721 2.387 20 30 GEEDMP C#CC[N@@H+](C)CCC[NH2+]C[C@@H](O)COc1ccc(Cl)cc1Br ZINC000819335062 653749445 /nfs/dbraw/zinc/74/94/45/653749445.db2.gz QDAYMDWYWBSISU-CQSZACIVSA-N 2 1 389.721 2.387 20 30 GEEDMP CC(C)[N@H+](C)Cc1nn(-c2ccc(C3(C#N)CCOCC3)cn2)c2c1CC[NH2+]C2 ZINC001164679619 719637074 /nfs/dbraw/zinc/63/70/74/719637074.db2.gz IUEQOFZEBABZRT-UHFFFAOYSA-N 2 1 394.523 2.325 20 30 GEEDMP CC(C)[N@@H+](C)Cc1nn(-c2ccc(C3(C#N)CCOCC3)cn2)c2c1CC[NH2+]C2 ZINC001164679619 719637080 /nfs/dbraw/zinc/63/70/80/719637080.db2.gz IUEQOFZEBABZRT-UHFFFAOYSA-N 2 1 394.523 2.325 20 30 GEEDMP C=CCOc1c(Br)cc(C[N@@H+](C)CCN2CC[NH2+]CC2)cc1OC ZINC000647493480 651748432 /nfs/dbraw/zinc/74/84/32/651748432.db2.gz WAFWHUAZVIREIM-UHFFFAOYSA-N 2 1 398.345 2.360 20 30 GEEDMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)NC(=O)c1ccc(Br)cc1C#N ZINC000597942776 652794030 /nfs/dbraw/zinc/79/40/30/652794030.db2.gz OHNMCYVLPPEPOJ-ZDUSSCGKSA-N 2 1 381.318 2.323 20 30 GEEDMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)NC(=O)c1ccc(Br)cc1C#N ZINC000597942776 652794033 /nfs/dbraw/zinc/79/40/33/652794033.db2.gz OHNMCYVLPPEPOJ-ZDUSSCGKSA-N 2 1 381.318 2.323 20 30 GEEDMP Cc1[nH+]c(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ccc1CC#N ZINC001164829313 720342660 /nfs/dbraw/zinc/34/26/60/720342660.db2.gz RCOYLLBTUXENKT-PMACEKPBSA-N 2 1 381.524 2.368 20 30 GEEDMP C=CC[N@H+](CCC(=O)N1CC[NH2+]CC1)Cc1cc(Br)ccc1F ZINC000262160334 532587064 /nfs/dbraw/zinc/58/70/64/532587064.db2.gz PUOJIXMILZJRCS-UHFFFAOYSA-N 2 1 384.293 2.398 20 30 GEEDMP C[NH+]=C(NC[C@@H]1CC[N@@H+](C)C1)N[C@@H]1CCN(c2ccc(Br)cc2)C1 ZINC000177599059 532176865 /nfs/dbraw/zinc/17/68/65/532176865.db2.gz JJMFLRKJDNEXME-GOEBONIOSA-N 2 1 394.361 2.145 20 30 GEEDMP C[NH+]=C(NC[C@@H]1CC[N@@H+](C)C1)N[C@H]1CCN(c2ccccc2Br)C1 ZINC000262692846 645641696 /nfs/dbraw/zinc/64/16/96/645641696.db2.gz AMENRDBCQMTZSF-GJZGRUSLSA-N 2 1 394.361 2.145 20 30 GEEDMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)NC(=O)Cc1ccc(Br)cc1C#N ZINC000597942978 652793688 /nfs/dbraw/zinc/79/36/88/652793688.db2.gz ROKCADCKKFHGRL-AWEZNQCLSA-N 2 1 395.345 2.251 20 30 GEEDMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)NC(=O)Cc1ccc(Br)cc1C#N ZINC000597942978 652793695 /nfs/dbraw/zinc/79/36/95/652793695.db2.gz ROKCADCKKFHGRL-AWEZNQCLSA-N 2 1 395.345 2.251 20 30 GEEDMP CCOC(=O)c1cc(C)nc(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)c1C#N ZINC001164683480 719614974 /nfs/dbraw/zinc/61/49/74/719614974.db2.gz JFPNRCUWIRNBRZ-UHFFFAOYSA-N 2 1 396.495 2.110 20 30 GEEDMP CCOC(=O)c1cc(C)nc(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)c1C#N ZINC001164683480 719614987 /nfs/dbraw/zinc/61/49/87/719614987.db2.gz JFPNRCUWIRNBRZ-UHFFFAOYSA-N 2 1 396.495 2.110 20 30 GEEDMP C[NH+]=C(NC[C@@H]1CCC[N@@H+](C)[C@@H]1c1cccs1)NC[C@@]1(O)CCSC1 ZINC000262375903 645629103 /nfs/dbraw/zinc/62/91/03/645629103.db2.gz JNMIRKBULBWYGX-ZVZYQTTQSA-N 2 1 382.599 2.164 20 30 GEEDMP C[NH+]=C(NC[C@@]1([NH+](C)C)CCSC1)N(C)Cc1nc2c(s1)CCCC2 ZINC000262761204 645644308 /nfs/dbraw/zinc/64/43/08/645644308.db2.gz FXKWTXKQDGDTOC-SFHVURJKSA-N 2 1 381.615 2.466 20 30 GEEDMP CC(C)(CNC(=[NH2+])NCCC[NH+]1CCOCC1)c1cccc(Br)c1 ZINC000303972531 647278689 /nfs/dbraw/zinc/27/86/89/647278689.db2.gz FXBQDQZIQLRAPJ-UHFFFAOYSA-N 2 1 397.361 2.353 20 30 GEEDMP CN1CCC([N@@H+]2CC[C@H](NC(=O)c3ccc(Br)cc3C#N)C2)CC1 ZINC000590635487 532379170 /nfs/dbraw/zinc/37/91/70/532379170.db2.gz NYONQTRFZRTMGH-HNNXBMFYSA-N 2 1 391.313 2.219 20 30 GEEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc(Br)c2c(c1)OCCO2 ZINC000261988583 645615006 /nfs/dbraw/zinc/61/50/06/645615006.db2.gz LAXFXVCQPPSSBZ-CYBMUJFWSA-N 2 1 397.317 2.109 20 30 GEEDMP C[NH+]=C(NCc1cc(OC)ccc1Br)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262821732 645645997 /nfs/dbraw/zinc/64/59/97/645645997.db2.gz SQDWZGIKHSGGKT-CYBMUJFWSA-N 2 1 381.318 2.359 20 30 GEEDMP C[NH+]=C(NCc1cc(OC)ccc1Br)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262821732 645646002 /nfs/dbraw/zinc/64/60/02/645646002.db2.gz SQDWZGIKHSGGKT-CYBMUJFWSA-N 2 1 381.318 2.359 20 30 GEEDMP [NH2+]=C(NCCC[NH+]1CCOCC1)NCCOCc1ccc(Cl)cc1Cl ZINC000305772224 647279050 /nfs/dbraw/zinc/27/90/50/647279050.db2.gz HTNFXHLQCFBKOE-UHFFFAOYSA-N 2 1 389.327 2.137 20 30 GEEDMP CC(C)n1nc(C[NH+](C)C)c2c1CN(c1ncc3c(c1C#N)CCC[NH2+]C3)CC2 ZINC001164647038 719307141 /nfs/dbraw/zinc/30/71/41/719307141.db2.gz JUZOXGIJNNNCJI-UHFFFAOYSA-N 2 1 393.539 2.391 20 30 GEEDMP Cc1ccc(CC#N)c(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)[nH+]1 ZINC001164826516 720342105 /nfs/dbraw/zinc/34/21/05/720342105.db2.gz KFHJECXCCUOZKS-PMACEKPBSA-N 2 1 381.524 2.368 20 30 GEEDMP C[NH+](C)CCNC(=O)C1CC[NH+](Cc2cc(C#N)ccc2Br)CC1 ZINC000191810932 532368073 /nfs/dbraw/zinc/36/80/73/532368073.db2.gz DZDRRKZWDKCOJS-UHFFFAOYSA-N 2 1 393.329 2.211 20 30 GEEDMP Cc1[nH+]c(N2CC[C@@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ccc1CC#N ZINC001164829319 720342672 /nfs/dbraw/zinc/34/26/72/720342672.db2.gz RCOYLLBTUXENKT-WOJBJXKFSA-N 2 1 381.524 2.368 20 30 GEEDMP C[NH+]=C(NC[C@@H]1CCC[N@@H+](C)[C@@H]1c1cccs1)NC[C@]1(O)CCSC1 ZINC000262375894 645629159 /nfs/dbraw/zinc/62/91/59/645629159.db2.gz JNMIRKBULBWYGX-QILLFSRXSA-N 2 1 382.599 2.164 20 30 GEEDMP [NH2+]=C(NCCC[NH+]1CCOCC1)NCC1(c2cccc(Br)c2)CC1 ZINC000304542532 647279237 /nfs/dbraw/zinc/27/92/37/647279237.db2.gz RPGLQMBIPDCIIZ-UHFFFAOYSA-N 2 1 395.345 2.107 20 30 GEEDMP C=C(CC[NH+](C)C)C(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1 ZINC000909261890 654657758 /nfs/dbraw/zinc/65/77/58/654657758.db2.gz PCVHWTJYZZERQQ-UHFFFAOYSA-N 2 1 396.333 2.042 20 30 GEEDMP C=CCOc1c(Br)cc(C[NH+]2CCC(O)(C[NH3+])CC2)cc1OC ZINC000415136668 532838937 /nfs/dbraw/zinc/83/89/37/532838937.db2.gz CYNMTOUSBMGYFU-UHFFFAOYSA-N 2 1 385.302 2.308 20 30 GEEDMP CC(C)[N@@H+]1CCO[C@@H](C(=[NH2+])NOCc2cc(C#N)ccc2Br)C1 ZINC000754885981 652450568 /nfs/dbraw/zinc/45/05/68/652450568.db2.gz RLGXEMBULHDPBB-OAHLLOKOSA-N 2 1 381.274 2.428 20 30 GEEDMP CC(C)[N@H+]1CCO[C@@H](C(=[NH2+])NOCc2cc(C#N)ccc2Br)C1 ZINC000754885981 652450570 /nfs/dbraw/zinc/45/05/70/652450570.db2.gz RLGXEMBULHDPBB-OAHLLOKOSA-N 2 1 381.274 2.428 20 30 GEEDMP Cc1[nH+]c(N2CC[C@@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ccc1CC#N ZINC001164829316 720342238 /nfs/dbraw/zinc/34/22/38/720342238.db2.gz RCOYLLBTUXENKT-VQTJNVASSA-N 2 1 381.524 2.368 20 30 GEEDMP CN1CCC([N@@H+]2CC[C@@H](NC(=O)c3ccc(Br)cc3C#N)C2)CC1 ZINC000590635488 532379187 /nfs/dbraw/zinc/37/91/87/532379187.db2.gz NYONQTRFZRTMGH-OAHLLOKOSA-N 2 1 391.313 2.219 20 30 GEEDMP CC(C)[N@@H+]1CCO[C@@H](C(=[NH2+])NOCc2ccc(Br)cc2C#N)C1 ZINC000808263778 653224402 /nfs/dbraw/zinc/22/44/02/653224402.db2.gz FMSLJCZLCHKPMV-OAHLLOKOSA-N 2 1 381.274 2.428 20 30 GEEDMP CC(C)[N@H+]1CCO[C@@H](C(=[NH2+])NOCc2ccc(Br)cc2C#N)C1 ZINC000808263778 653224405 /nfs/dbraw/zinc/22/44/05/653224405.db2.gz FMSLJCZLCHKPMV-OAHLLOKOSA-N 2 1 381.274 2.428 20 30 GEEDMP C[NH+](C)CCNC(=O)C1CC[NH+](Cc2ccc(C#N)cc2Br)CC1 ZINC000181166273 532292363 /nfs/dbraw/zinc/29/23/63/532292363.db2.gz OGGGRGSIVBVVMB-UHFFFAOYSA-N 2 1 393.329 2.211 20 30 GEEDMP Cc1ccc(CC#N)c(N2CC[C@@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)[nH+]1 ZINC001164826520 720342342 /nfs/dbraw/zinc/34/23/42/720342342.db2.gz KFHJECXCCUOZKS-VQTJNVASSA-N 2 1 381.524 2.368 20 30 GEEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])N[C@@H]1COc2cc(F)c(Br)cc21 ZINC000261719844 645596566 /nfs/dbraw/zinc/59/65/66/645596566.db2.gz NHRSQXQOSQACHZ-IINYFYTJSA-N 2 1 385.281 2.410 20 30 GEEDMP C[NH+]=C(NCc1cc(Br)ccc1OC)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262084183 645616545 /nfs/dbraw/zinc/61/65/45/645616545.db2.gz XVPZIVXKFWGYPR-AWEZNQCLSA-N 2 1 381.318 2.359 20 30 GEEDMP C[NH+]=C(NCc1cc(Br)ccc1OC)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262084183 645616549 /nfs/dbraw/zinc/61/65/49/645616549.db2.gz XVPZIVXKFWGYPR-AWEZNQCLSA-N 2 1 381.318 2.359 20 30 GEEDMP C[NH+]=C(NCc1cc(OC)ccc1Br)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262821744 645646192 /nfs/dbraw/zinc/64/61/92/645646192.db2.gz SQDWZGIKHSGGKT-ZDUSSCGKSA-N 2 1 381.318 2.359 20 30 GEEDMP C[NH+]=C(NCc1cc(OC)ccc1Br)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262821744 645646195 /nfs/dbraw/zinc/64/61/95/645646195.db2.gz SQDWZGIKHSGGKT-ZDUSSCGKSA-N 2 1 381.318 2.359 20 30 GEEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc(Br)c(OC)c(OC)c1 ZINC000303971734 647278424 /nfs/dbraw/zinc/27/84/24/647278424.db2.gz DXQJBZUTQQEBTE-ZDUSSCGKSA-N 2 1 399.333 2.355 20 30 GEEDMP Cc1[nH+]c(N2CC[C@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ccc1CC#N ZINC001164829314 720342586 /nfs/dbraw/zinc/34/25/86/720342586.db2.gz RCOYLLBTUXENKT-UXHICEINSA-N 2 1 381.524 2.368 20 30 GEEDMP CC(C)[N@@H+]1CCO[C@H](C(=[NH2+])NOCc2ccc(C#N)cc2Br)C1 ZINC000779652140 653526263 /nfs/dbraw/zinc/52/62/63/653526263.db2.gz FYKPAAGPPBEHFW-HNNXBMFYSA-N 2 1 381.274 2.428 20 30 GEEDMP CC(C)[N@H+]1CCO[C@H](C(=[NH2+])NOCc2ccc(C#N)cc2Br)C1 ZINC000779652140 653526280 /nfs/dbraw/zinc/52/62/80/653526280.db2.gz FYKPAAGPPBEHFW-HNNXBMFYSA-N 2 1 381.274 2.428 20 30 GEEDMP Cc1ccc(CC#N)c(N2CC[C@@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)[nH+]1 ZINC001164826523 720342202 /nfs/dbraw/zinc/34/22/02/720342202.db2.gz KFHJECXCCUOZKS-WOJBJXKFSA-N 2 1 381.524 2.368 20 30 GEEDMP [NH2+]=C(NCCC[NH+]1CCOCC1)NCc1cc2cc(Br)ccc2[nH]1 ZINC000184822339 532334933 /nfs/dbraw/zinc/33/49/33/532334933.db2.gz NXXZDDUPXBBRTG-UHFFFAOYSA-N 2 1 394.317 2.057 20 30 GEEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCC(=O)Nc1cc(Br)ccc1C ZINC000303973109 647278302 /nfs/dbraw/zinc/27/83/02/647278302.db2.gz GQANNLXHHSIPGP-AWEZNQCLSA-N 2 1 396.333 2.085 20 30 GEEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc(Br)c(OC)c(OC)c1 ZINC000303971733 647278379 /nfs/dbraw/zinc/27/83/79/647278379.db2.gz DXQJBZUTQQEBTE-CYBMUJFWSA-N 2 1 399.333 2.355 20 30 GEEDMP Cc1ccc(CC#N)c(N2CC[C@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)[nH+]1 ZINC001164826519 720342601 /nfs/dbraw/zinc/34/26/01/720342601.db2.gz KFHJECXCCUOZKS-UXHICEINSA-N 2 1 381.524 2.368 20 30 GEEDMP N#Cc1c2c(cnc1N1CC[NH+](CCOc3ccccc3)CC1)C[NH2+]CCC2 ZINC001165042391 721952227 /nfs/dbraw/zinc/95/22/27/721952227.db2.gz MURRTFJSJHTGKX-UHFFFAOYSA-N 2 1 377.492 2.190 20 30 GEEDMP [NH2+]=C(NCCC[NH+]1CCOCC1)NCc1ccc(Br)cc1Cl ZINC000303870653 647278409 /nfs/dbraw/zinc/27/84/09/647278409.db2.gz FJHKERZRYWZBSJ-UHFFFAOYSA-N 2 1 389.725 2.229 20 30 GEEDMP CC(C)[N@@H+]1CCO[C@@H](C(=[NH2+])NOCc2ccc(C#N)cc2Br)C1 ZINC000779652145 653525213 /nfs/dbraw/zinc/52/52/13/653525213.db2.gz FYKPAAGPPBEHFW-OAHLLOKOSA-N 2 1 381.274 2.428 20 30 GEEDMP CC(C)[N@H+]1CCO[C@@H](C(=[NH2+])NOCc2ccc(C#N)cc2Br)C1 ZINC000779652145 653525225 /nfs/dbraw/zinc/52/52/25/653525225.db2.gz FYKPAAGPPBEHFW-OAHLLOKOSA-N 2 1 381.274 2.428 20 30 GEEDMP C[NH+]=C(NC[C@@H]1CC[N@@H+](C)C1)N[C@H]1CCN(c2ccc(Br)cc2)C1 ZINC000246399915 645482961 /nfs/dbraw/zinc/48/29/61/645482961.db2.gz JJMFLRKJDNEXME-HOCLYGCPSA-N 2 1 394.361 2.145 20 30 GEEDMP C[NH+]=C(NC[C@@H]1CC[N@H+](C2CC2)C1)N(C)Cc1cc(Br)cn1C ZINC000261698239 645594462 /nfs/dbraw/zinc/59/44/62/645594462.db2.gz FWELQFKISZOOSE-ZDUSSCGKSA-N 2 1 382.350 2.279 20 30 GEEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cn2cc(Br)cc(C)c2n1 ZINC000262361674 645628485 /nfs/dbraw/zinc/62/84/85/645628485.db2.gz IVZDICSKZQXAEU-HNNXBMFYSA-N 2 1 393.333 2.294 20 30 GEEDMP CC(C)(CNC(=[NH2+])NCCC[NH+]1CCOCC1)c1ccc(Br)cc1 ZINC000303878795 647278644 /nfs/dbraw/zinc/27/86/44/647278644.db2.gz JIDPEKNQMSRRIM-UHFFFAOYSA-N 2 1 397.361 2.353 20 30 GEEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc(OC)c(OC)cc1Br ZINC000303991114 647279326 /nfs/dbraw/zinc/27/93/26/647279326.db2.gz ZGOZZXCDTKYURZ-CYBMUJFWSA-N 2 1 399.333 2.355 20 30 GEEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])N[C@@H]1COc2cc(F)c(Br)cc21 ZINC000261719846 645596597 /nfs/dbraw/zinc/59/65/97/645596597.db2.gz NHRSQXQOSQACHZ-QMTHXVAHSA-N 2 1 385.281 2.410 20 30 GEEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc2c(c(Br)c1)OCO2 ZINC000261986744 645615056 /nfs/dbraw/zinc/61/50/56/645615056.db2.gz KEOVHOYFCHEDEF-GFCCVEGCSA-N 2 1 383.290 2.066 20 30 GEEDMP C=CCOc1c(Br)cc(C[NH2+]C[C@@]2(O)CC[N@H+](C)C2)cc1OC ZINC000546565091 651002254 /nfs/dbraw/zinc/00/22/54/651002254.db2.gz MFXFGOLSYUHKNE-KRWDZBQOSA-N 2 1 385.302 2.179 20 30 GEEDMP C=CCOc1c(Br)cc(C[NH2+]C[C@@]2(O)CC[N@@H+](C)C2)cc1OC ZINC000546565091 651002257 /nfs/dbraw/zinc/00/22/57/651002257.db2.gz MFXFGOLSYUHKNE-KRWDZBQOSA-N 2 1 385.302 2.179 20 30 GEEDMP C[NH+]=C(NC[C@H]1CC[N@H+](C2CC2)C1)N(C)Cc1cc(Br)cn1C ZINC000261698234 645594476 /nfs/dbraw/zinc/59/44/76/645594476.db2.gz FWELQFKISZOOSE-CYBMUJFWSA-N 2 1 382.350 2.279 20 30 GEEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc2c(c(Br)c1)OCO2 ZINC000261986745 645614737 /nfs/dbraw/zinc/61/47/37/645614737.db2.gz KEOVHOYFCHEDEF-LBPRGKRZSA-N 2 1 383.290 2.066 20 30 GEEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCC(=O)Nc1cc(Br)ccc1C ZINC000303973110 647278339 /nfs/dbraw/zinc/27/83/39/647278339.db2.gz GQANNLXHHSIPGP-CQSZACIVSA-N 2 1 396.333 2.085 20 30 GEEDMP COC[C@@H]1C[N@@H+](CC2CC2)C[C@]12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2 ZINC001164813614 720070327 /nfs/dbraw/zinc/07/03/27/720070327.db2.gz UMAUIBYBCRDGHH-CVDCTZTESA-N 2 1 395.551 2.174 20 30 GEEDMP C[NH+]=C(NC[C@@H]1CC[N@@H+](C)C1)N[C@@H]1CCN(c2ccccc2Br)C1 ZINC000262692852 645641809 /nfs/dbraw/zinc/64/18/09/645641809.db2.gz AMENRDBCQMTZSF-LSDHHAIUSA-N 2 1 394.361 2.145 20 30 GEEDMP [NH2+]=C(NCCC[NH+]1CCOCC1)NCc1cc(Cl)ccc1OC(F)F ZINC000267317162 645897671 /nfs/dbraw/zinc/89/76/71/645897671.db2.gz NTKJQGGBNWOIIP-UHFFFAOYSA-N 2 1 376.835 2.068 20 30 GEEDMP COC[C@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2 ZINC001164813612 720070963 /nfs/dbraw/zinc/07/09/63/720070963.db2.gz UMAUIBYBCRDGHH-AUSIDOKSSA-N 2 1 395.551 2.174 20 30 GEEDMP [NH2+]=C(NCCCOc1ccc(Cl)cc1Cl)NCCC[NH+]1CCOCC1 ZINC000303906230 647278493 /nfs/dbraw/zinc/27/84/93/647278493.db2.gz ZUQDQPQRDPMTHB-UHFFFAOYSA-N 2 1 389.327 2.389 20 30 GEEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc(OC)c(OC)cc1Br ZINC000303991115 647279020 /nfs/dbraw/zinc/27/90/20/647279020.db2.gz ZGOZZXCDTKYURZ-ZDUSSCGKSA-N 2 1 399.333 2.355 20 30 GEEDMP C[NH+]=C(NCc1cc2c(c(Br)c1)OCO2)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262776267 645644994 /nfs/dbraw/zinc/64/49/94/645644994.db2.gz KTEPCCNELGTGSY-GFCCVEGCSA-N 2 1 395.301 2.080 20 30 GEEDMP C[NH+]=C(NCc1cc2c(c(Br)c1)OCO2)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262776267 645644998 /nfs/dbraw/zinc/64/49/98/645644998.db2.gz KTEPCCNELGTGSY-GFCCVEGCSA-N 2 1 395.301 2.080 20 30 GEEDMP [NH2+]=C(NCCCc1cccc(Br)c1)NCCC[NH+]1CCOCC1 ZINC000304749682 647279386 /nfs/dbraw/zinc/27/93/86/647279386.db2.gz HXMKFDJGTFJSPV-UHFFFAOYSA-N 2 1 383.334 2.008 20 30 GEEDMP [NH2+]=C(NCCC[NH+]1CCOCC1)NCC1(c2ccccc2Br)CC1 ZINC000304600828 647279473 /nfs/dbraw/zinc/27/94/73/647279473.db2.gz ZAFKNKAVCKMRAF-UHFFFAOYSA-N 2 1 395.345 2.107 20 30 GEEDMP COC[C@H]1C[N@@H+](CC2CC2)C[C@]12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2 ZINC001164813617 720069993 /nfs/dbraw/zinc/06/99/93/720069993.db2.gz UMAUIBYBCRDGHH-XXBNENTESA-N 2 1 395.551 2.174 20 30 GEEDMP C[NH+]=C(NC[C@H]1CC[N@@H+](C)C1)N[C@@H]1CCN(c2ccc(Br)cc2)C1 ZINC000177599072 532176477 /nfs/dbraw/zinc/17/64/77/532176477.db2.gz JJMFLRKJDNEXME-GDBMZVCRSA-N 2 1 394.361 2.145 20 30 GEEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cn2cc(Br)cc(C)c2n1 ZINC000262361677 645629021 /nfs/dbraw/zinc/62/90/21/645629021.db2.gz IVZDICSKZQXAEU-OAHLLOKOSA-N 2 1 393.333 2.294 20 30 GEEDMP C[NH+]=C(NCc1cc2c(c(Br)c1)OCO2)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262776270 645645118 /nfs/dbraw/zinc/64/51/18/645645118.db2.gz KTEPCCNELGTGSY-LBPRGKRZSA-N 2 1 395.301 2.080 20 30 GEEDMP C[NH+]=C(NCc1cc2c(c(Br)c1)OCO2)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262776270 645645124 /nfs/dbraw/zinc/64/51/24/645645124.db2.gz KTEPCCNELGTGSY-LBPRGKRZSA-N 2 1 395.301 2.080 20 30 GEEDMP COC[C@@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2 ZINC001164813616 720070541 /nfs/dbraw/zinc/07/05/41/720070541.db2.gz UMAUIBYBCRDGHH-WMZHIEFXSA-N 2 1 395.551 2.174 20 30 GEEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])N[C@H]1COc2cc(F)c(Br)cc21 ZINC000261719842 645596817 /nfs/dbraw/zinc/59/68/17/645596817.db2.gz NHRSQXQOSQACHZ-HZMBPMFUSA-N 2 1 385.281 2.410 20 30 GEEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc(Br)c2c(c1)OCCO2 ZINC000261988587 645614880 /nfs/dbraw/zinc/61/48/80/645614880.db2.gz LAXFXVCQPPSSBZ-ZDUSSCGKSA-N 2 1 397.317 2.109 20 30 GEEDMP CC(C)[N@@H+]1CCO[C@H](C(=[NH2+])NOCc2ccc(Br)cc2C#N)C1 ZINC000808263776 653224465 /nfs/dbraw/zinc/22/44/65/653224465.db2.gz FMSLJCZLCHKPMV-HNNXBMFYSA-N 2 1 381.274 2.428 20 30 GEEDMP CC(C)[N@H+]1CCO[C@H](C(=[NH2+])NOCc2ccc(Br)cc2C#N)C1 ZINC000808263776 653224468 /nfs/dbraw/zinc/22/44/68/653224468.db2.gz FMSLJCZLCHKPMV-HNNXBMFYSA-N 2 1 381.274 2.428 20 30 GEEDMP