smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)/C=[NH+]/c1cc(Cl)ccc1Cl ZINC000001653881 172351739 /nfs/dbraw/zinc/35/17/39/172351739.db2.gz KMCPEIBPVDIOQV-WUXMJOGZSA-N 1 2 217.099 3.215 40 30 BGEBLO CCCCCCCCCC/C(N)=[NH+]/O ZINC000002547311 388845805 /nfs/dbraw/zinc/84/58/05/388845805.db2.gz WCSAISFVERLZCM-UHFFFAOYSA-N 1 2 200.326 3.264 40 30 BGEBLO CC1=CC[C@H]2[NH+]=C(c3ccccc3)C[C@]2(C)C1=O ZINC000004429017 168121878 /nfs/dbraw/zinc/12/18/78/168121878.db2.gz PFVDLRROPRIHAT-ZBFHGGJFSA-N 1 2 239.318 3.173 40 30 BGEBLO CC1=CC[C@@H]2[NH+]=C(c3ccccc3)C[C@]2(C)C1=O ZINC000004429018 168120439 /nfs/dbraw/zinc/12/04/39/168120439.db2.gz PFVDLRROPRIHAT-HOCLYGCPSA-N 1 2 239.318 3.173 40 30 BGEBLO CC1=CC[C@H]2[NH+]=C(c3ccccc3)C[C@@]2(C)C1=O ZINC000004429019 168121827 /nfs/dbraw/zinc/12/18/27/168121827.db2.gz PFVDLRROPRIHAT-GDBMZVCRSA-N 1 2 239.318 3.173 40 30 BGEBLO CC1=CC[C@@H]2[NH+]=C(c3ccccc3)C[C@@]2(C)C1=O ZINC000004429020 168120158 /nfs/dbraw/zinc/12/01/58/168120158.db2.gz PFVDLRROPRIHAT-GOEBONIOSA-N 1 2 239.318 3.173 40 30 BGEBLO Cc1[nH+]c2ccccc2n1[C@@H]1CCCC/C1=N\O ZINC000005337949 180102828 /nfs/dbraw/zinc/10/28/28/180102828.db2.gz BEQZKODZRTYYCE-RGHBXIHOSA-N 1 2 243.310 3.290 40 30 BGEBLO Cc1[nH+]c2ccccc2n1[C@H]1CCCC/C1=N\O ZINC000005337951 180104441 /nfs/dbraw/zinc/10/44/41/180104441.db2.gz BEQZKODZRTYYCE-AOHITCTBSA-N 1 2 243.310 3.290 40 30 BGEBLO C/[NH+]=C1/CC(SC)=C1c1ccc(F)cc1 ZINC000005612763 342767110 /nfs/dbraw/zinc/76/71/10/342767110.db2.gz OUYNBNGKSGXCAA-UVTDQMKNSA-N 1 2 221.300 3.374 40 30 BGEBLO SCc1[nH+]c(-c2ccccc2)n2ccccc12 ZINC000006858707 388651551 /nfs/dbraw/zinc/65/15/51/388651551.db2.gz FJXBDGXBVMDVJZ-UHFFFAOYSA-N 1 2 240.331 3.431 40 30 BGEBLO COc1cc(/C=[NH+]/C2CCCCC2)ccc1O ZINC000016927437 342917251 /nfs/dbraw/zinc/91/72/51/342917251.db2.gz NTDSSWNLPJFUGE-XNTDXEJSSA-N 1 2 233.311 3.152 40 30 BGEBLO C/C(=[NH+]\C1CCCCC1)c1ccc(O)cc1O ZINC000016927441 342917109 /nfs/dbraw/zinc/91/71/09/342917109.db2.gz ZSBMHPAWJUSQDW-XNTDXEJSSA-N 1 2 233.311 3.240 40 30 BGEBLO Oc1ccccc1/C=[NH+]\C1CCCCC1 ZINC000016929735 183300159 /nfs/dbraw/zinc/30/01/59/183300159.db2.gz QLWOGCDDZGSXDU-UVTDQMKNSA-N 1 2 203.285 3.144 40 30 BGEBLO Cc1ccc(C(=O)C=CNc2cc[nH+]cc2)cc1 ZINC000017087096 178368197 /nfs/dbraw/zinc/36/81/97/178368197.db2.gz OLZLVSOARPNBMS-DHZHZOJOSA-N 1 2 238.290 3.199 40 30 BGEBLO C(=C[NH2+]Nc1ccccc1)N=Nc1ccccc1 ZINC000017158287 166225531 /nfs/dbraw/zinc/22/55/31/166225531.db2.gz QMKCXBNMSMSEMY-NFLUSIDLSA-N 1 2 238.294 3.182 40 30 BGEBLO Oc1ccccc1C/[NH+]=C/c1ccccc1 ZINC000017723226 183302555 /nfs/dbraw/zinc/30/25/55/183302555.db2.gz NORFFCXCBWJBPB-XNTDXEJSSA-N 1 2 211.264 3.011 40 30 BGEBLO C(=C[NH2+]Nc1ccccc1)N=Nc1ccccc1 ZINC000018251993 166225894 /nfs/dbraw/zinc/22/58/94/166225894.db2.gz QMKCXBNMSMSEMY-UKVBVZPVSA-N 1 2 238.294 3.182 40 30 BGEBLO CC(C)CC(CC(C)C)=[NH+]C(C)(C)CO ZINC000031688737 343222974 /nfs/dbraw/zinc/22/29/74/343222974.db2.gz NRBVWEFOOQALHT-UHFFFAOYSA-N 1 2 213.365 3.291 40 30 BGEBLO CC(=CC(=O)c1ccccc1)Nc1cc[nH+]cc1 ZINC000032100301 343229604 /nfs/dbraw/zinc/22/96/04/343229604.db2.gz APWZGXPVJAMFGY-VAWYXSNFSA-N 1 2 238.290 3.280 40 30 BGEBLO C=CCc1ccccc1OCCCn1cc[nH+]c1 ZINC000035143445 519143815 /nfs/dbraw/zinc/14/38/15/519143815.db2.gz JIUTVNAOTIJKAZ-UHFFFAOYSA-N 1 2 242.322 3.081 40 30 BGEBLO CCCCCCCOC(=O)[C@H]([NH3+])c1ccccc1 ZINC000085895615 344209924 /nfs/dbraw/zinc/20/99/24/344209924.db2.gz XBOAIOYOYBSEOO-CQSZACIVSA-N 1 2 249.354 3.200 40 30 BGEBLO CCCCCCCOC(=O)[C@@H]([NH3+])c1ccccc1 ZINC000085895618 384972136 /nfs/dbraw/zinc/97/21/36/384972136.db2.gz XBOAIOYOYBSEOO-AWEZNQCLSA-N 1 2 249.354 3.200 40 30 BGEBLO C/C(=[NH+]/C1CCCCC1)c1ccc(O)cc1O ZINC000095536689 384380950 /nfs/dbraw/zinc/38/09/50/384380950.db2.gz ZSBMHPAWJUSQDW-GDNBJRDFSA-N 1 2 233.311 3.240 40 30 BGEBLO CCCCCCCC[NH+]1C[C@@H](F)[C@H](F)C1 ZINC000100055213 384612264 /nfs/dbraw/zinc/61/22/64/384612264.db2.gz NPSICPWUOAZCNP-VXGBXAGGSA-N 1 2 219.319 3.339 40 30 BGEBLO Oc1ccccc1/C=[NH+]/C1CCCCC1 ZINC000100177838 183299572 /nfs/dbraw/zinc/29/95/72/183299572.db2.gz QLWOGCDDZGSXDU-GXDHUFHOSA-N 1 2 203.285 3.144 40 30 BGEBLO Oc1ccccc1C/[NH+]=C\c1ccccc1 ZINC000100521972 183301910 /nfs/dbraw/zinc/30/19/10/183301910.db2.gz NORFFCXCBWJBPB-GDNBJRDFSA-N 1 2 211.264 3.011 40 30 BGEBLO CC1=Nc2ccccc2C1=[NH+]Nc1cccnc1 ZINC000102962595 168137338 /nfs/dbraw/zinc/13/73/38/168137338.db2.gz KGBPGBJVEKETGZ-JXAWBTAJSA-N 1 2 236.278 3.004 40 30 BGEBLO COc1cc(/C=[NH+]\C2CCCCC2)ccc1O ZINC000103057306 174941439 /nfs/dbraw/zinc/94/14/39/174941439.db2.gz NTDSSWNLPJFUGE-GDNBJRDFSA-N 1 2 233.311 3.152 40 30 BGEBLO CN(C)/C=[NH+]\c1cc(Cl)ccc1Cl ZINC000104074339 172352202 /nfs/dbraw/zinc/35/22/02/172352202.db2.gz KMCPEIBPVDIOQV-SDQBBNPISA-N 1 2 217.099 3.215 40 30 BGEBLO C(=C[NH2+]Nc1ccccc1)N=Nc1ccccc1 ZINC000104253399 166225676 /nfs/dbraw/zinc/22/56/76/166225676.db2.gz QMKCXBNMSMSEMY-JOBJLJCHSA-N 1 2 238.294 3.182 40 30 BGEBLO C/C(=[NH+]\c1ccccc1)n1nnc2ccccc21 ZINC000106866095 259345923 /nfs/dbraw/zinc/34/59/23/259345923.db2.gz WQIJOJWPMMSZRI-RVDMUPIBSA-N 1 2 236.278 3.030 40 30 BGEBLO Cc1cc(C#N)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223714514 387133202 /nfs/dbraw/zinc/13/32/02/387133202.db2.gz GQPYSIMVMAIDAT-UHFFFAOYSA-N 1 2 239.322 3.032 40 30 BGEBLO C[NH+]1C=CC(=C/C=C2/C=C(Cl)C=CC2=O)C=C1 ZINC000334139374 388822750 /nfs/dbraw/zinc/82/27/50/388822750.db2.gz CDIVWDSFUXVNCK-BASWHVEKSA-N 1 2 245.709 3.074 40 30 BGEBLO C[NH+]1C=CC(=C/C=C2\C=C(Cl)C=CC2=O)C=C1 ZINC000334139375 536328283 /nfs/dbraw/zinc/32/82/83/536328283.db2.gz CDIVWDSFUXVNCK-KGVSQERTSA-N 1 2 245.709 3.074 40 30 BGEBLO Cc1cc(/C=[NH+]/Cc2ccccc2)c(C)n1C ZINC000408784068 385293697 /nfs/dbraw/zinc/29/36/97/385293697.db2.gz RBRMUNLLGCDLIF-LFIBNONCSA-N 1 2 226.323 3.261 40 30 BGEBLO CCc1[nH+]c(C)ccc1Oc1cncc(C#N)c1 ZINC000685937871 538760165 /nfs/dbraw/zinc/76/01/65/538760165.db2.gz XZOBESRZFSCNLA-UHFFFAOYSA-N 1 2 239.278 3.011 40 30 BGEBLO