smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Cl)cc1N[C@@H](C)c1ccccc1O ZINC000019875284 170904817 /nfs/dbraw/zinc/90/48/17/170904817.db2.gz UPQYMTZLISRGQS-NSHDSACASA-N 0 0 261.752 4.527 20 10 CJCDRN COc1ccc(O)c([C@@H](C)Nc2cc(Cl)ccc2C)c1 ZINC000019875305 170904653 /nfs/dbraw/zinc/90/46/53/170904653.db2.gz ZJDUQFCQKGBAFJ-LLVKDONJSA-N 0 0 291.778 4.536 20 10 CJCDRN CC[C@H](Nc1ccc(C)cc1C)c1ccccc1O ZINC000019877493 170906120 /nfs/dbraw/zinc/90/61/20/170906120.db2.gz FGFYNVQHLZDEDC-HNNXBMFYSA-N 0 0 255.361 4.572 20 10 CJCDRN COc1ccc(O)c([C@@H](C)Nc2ccc(C)c(Cl)c2)c1 ZINC000019900744 170913331 /nfs/dbraw/zinc/91/33/31/170913331.db2.gz VHCLSLZADXWWOB-LLVKDONJSA-N 0 0 291.778 4.536 20 10 CJCDRN CC[C@@H](Nc1ccc(OC)c(Cl)c1)c1ccccc1O ZINC000019903575 170915442 /nfs/dbraw/zinc/91/54/42/170915442.db2.gz TYPUAKUBJRLLQN-CQSZACIVSA-N 0 0 291.778 4.617 20 10 CJCDRN COc1ccc(O)c([C@@H](C)Nc2cccc(Cl)c2C)c1 ZINC000019905503 170917441 /nfs/dbraw/zinc/91/74/41/170917441.db2.gz ISJGATDYZRJISX-LLVKDONJSA-N 0 0 291.778 4.536 20 10 CJCDRN CC[C@@H](Nc1ccc(SC)cc1)c1ccccc1O ZINC000019906438 170918437 /nfs/dbraw/zinc/91/84/37/170918437.db2.gz BJGKAEPLPQBKHF-OAHLLOKOSA-N 0 0 273.401 4.677 20 10 CJCDRN CC(C)c1ccc(N[C@H](C)c2ccccc2O)cc1 ZINC000019912390 170922127 /nfs/dbraw/zinc/92/21/27/170922127.db2.gz CZPPIZGMVQPPDR-CYBMUJFWSA-N 0 0 255.361 4.689 20 10 CJCDRN CC[C@@H](Nc1cc(Cl)ccc1OC)c1ccccc1O ZINC000019914203 170924336 /nfs/dbraw/zinc/92/43/36/170924336.db2.gz JEKGJWMZBCBTOK-CYBMUJFWSA-N 0 0 291.778 4.617 20 10 CJCDRN C[C@H](Nc1cccc(F)c1)c1ccc2ccccc2c1O ZINC000019920695 170928180 /nfs/dbraw/zinc/92/81/80/170928180.db2.gz KMTDZALNRBVESB-LBPRGKRZSA-N 0 0 281.330 4.858 20 10 CJCDRN CCc1cccc(N[C@@H](CC)c2ccccc2O)c1 ZINC000019962244 170944277 /nfs/dbraw/zinc/94/42/77/170944277.db2.gz JFWIVIAYQTZRKU-INIZCTEOSA-N 0 0 255.361 4.518 20 10 CJCDRN Cc1ccc(N[C@H](C)c2ccccc2O)c(Cl)c1 ZINC000020471272 171213824 /nfs/dbraw/zinc/21/38/24/171213824.db2.gz YUDWTKFYJCLCCP-LLVKDONJSA-N 0 0 261.752 4.527 20 10 CJCDRN Cc1ccc(N[C@@H](C)c2ccccc2O)c(Cl)c1 ZINC000020471273 171213509 /nfs/dbraw/zinc/21/35/09/171213509.db2.gz YUDWTKFYJCLCCP-NSHDSACASA-N 0 0 261.752 4.527 20 10 CJCDRN Cc1ccc([C@@H](C)Nc2cccc(Cl)c2)c(O)c1 ZINC000020564960 171253431 /nfs/dbraw/zinc/25/34/31/171253431.db2.gz WKZJOFCVZFMFQG-LLVKDONJSA-N 0 0 261.752 4.527 20 10 CJCDRN Cc1ccc([C@H](C)Nc2cccc(Cl)c2)c(O)c1 ZINC000020564962 171253558 /nfs/dbraw/zinc/25/35/58/171253558.db2.gz WKZJOFCVZFMFQG-NSHDSACASA-N 0 0 261.752 4.527 20 10 CJCDRN Cc1ccc([C@@H](C)Nc2ccc(Cl)cc2)c(O)c1 ZINC000021009283 171286084 /nfs/dbraw/zinc/28/60/84/171286084.db2.gz FLWHQSZNRQVTJZ-LLVKDONJSA-N 0 0 261.752 4.527 20 10 CJCDRN Cc1ccc([C@H](C)Nc2ccc(Cl)cc2)c(O)c1 ZINC000021009284 171286124 /nfs/dbraw/zinc/28/61/24/171286124.db2.gz FLWHQSZNRQVTJZ-NSHDSACASA-N 0 0 261.752 4.527 20 10 CJCDRN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]C1CCCCCC1 ZINC000021010686 171286815 /nfs/dbraw/zinc/28/68/15/171286815.db2.gz JGTHUUIHCXANPX-UHFFFAOYSA-N 0 0 288.218 4.511 20 10 CJCDRN Cc1cc(Cl)ccc1N[C@H](C)c1ccccc1O ZINC000021012743 171288542 /nfs/dbraw/zinc/28/85/42/171288542.db2.gz AIHBRSKNWLXQEJ-LLVKDONJSA-N 0 0 261.752 4.527 20 10 CJCDRN Cc1cc(Cl)ccc1N[C@@H](C)c1ccccc1O ZINC000021012744 171288560 /nfs/dbraw/zinc/28/85/60/171288560.db2.gz AIHBRSKNWLXQEJ-NSHDSACASA-N 0 0 261.752 4.527 20 10 CJCDRN Cc1ccc([C@@H](C)Nc2ccc(C)c(Cl)c2)c(O)c1 ZINC000021019352 171290346 /nfs/dbraw/zinc/29/03/46/171290346.db2.gz WHTSOHNSTFVOPF-GFCCVEGCSA-N 0 0 275.779 4.836 20 10 CJCDRN Cc1ccc([C@H](C)Nc2ccc(C)c(Cl)c2)c(O)c1 ZINC000021019353 171290244 /nfs/dbraw/zinc/29/02/44/171290244.db2.gz WHTSOHNSTFVOPF-LBPRGKRZSA-N 0 0 275.779 4.836 20 10 CJCDRN CCCc1ccc(N[C@@H](C)c2ccccc2O)cc1 ZINC000021500312 171304780 /nfs/dbraw/zinc/30/47/80/171304780.db2.gz JDWNDUSYXRYZBD-ZDUSSCGKSA-N 0 0 255.361 4.518 20 10 CJCDRN CCCc1ccc(N[C@H](C)c2ccccc2O)cc1 ZINC000021500314 171305010 /nfs/dbraw/zinc/30/50/10/171305010.db2.gz JDWNDUSYXRYZBD-CYBMUJFWSA-N 0 0 255.361 4.518 20 10 CJCDRN CC[C@@H](Nc1ccc(C)c(Cl)c1)c1ccccc1O ZINC000021500831 171305400 /nfs/dbraw/zinc/30/54/00/171305400.db2.gz WINSRDQQVRLPPP-OAHLLOKOSA-N 0 0 275.779 4.917 20 10 CJCDRN CC[C@H](Nc1ccc(C)c(Cl)c1)c1ccccc1O ZINC000021500832 171305257 /nfs/dbraw/zinc/30/52/57/171305257.db2.gz WINSRDQQVRLPPP-HNNXBMFYSA-N 0 0 275.779 4.917 20 10 CJCDRN CC(C)c1cccc(N[C@@H](C)c2ccccc2O)c1 ZINC000021791854 171324346 /nfs/dbraw/zinc/32/43/46/171324346.db2.gz AMHVPDKHSBXQHI-ZDUSSCGKSA-N 0 0 255.361 4.689 20 10 CJCDRN CC(C)c1cccc(N[C@H](C)c2ccccc2O)c1 ZINC000021791858 171324319 /nfs/dbraw/zinc/32/43/19/171324319.db2.gz AMHVPDKHSBXQHI-CYBMUJFWSA-N 0 0 255.361 4.689 20 10 CJCDRN CSc1cccc(N[C@H](C)c2cc(C)ccc2O)c1 ZINC000035628499 172307333 /nfs/dbraw/zinc/30/73/33/172307333.db2.gz LCFSRCVGAWVUBN-GFCCVEGCSA-N 0 0 273.401 4.596 20 10 CJCDRN CSc1cccc(N[C@@H](C)c2cc(C)ccc2O)c1 ZINC000035628500 172307434 /nfs/dbraw/zinc/30/74/34/172307434.db2.gz LCFSRCVGAWVUBN-LBPRGKRZSA-N 0 0 273.401 4.596 20 10 CJCDRN COc1ccc(N[C@H](C)c2cc(C)ccc2O)cc1Cl ZINC000035628523 172307308 /nfs/dbraw/zinc/30/73/08/172307308.db2.gz OFAFWRTZAYEJID-LLVKDONJSA-N 0 0 291.778 4.536 20 10 CJCDRN COc1ccc(N[C@@H](C)c2cc(C)ccc2O)cc1Cl ZINC000035628524 172307299 /nfs/dbraw/zinc/30/72/99/172307299.db2.gz OFAFWRTZAYEJID-NSHDSACASA-N 0 0 291.778 4.536 20 10 CJCDRN Clc1nc2ccccc2cc1CSc1nccs1 ZINC000040676420 174373905 /nfs/dbraw/zinc/37/39/05/174373905.db2.gz XIICOVORVPEIPP-UHFFFAOYSA-N 0 0 292.816 4.637 20 10 CJCDRN Cc1ccc(N[C@@H](C)c2ccc(F)cc2O)cc1Cl ZINC000062744726 525309327 /nfs/dbraw/zinc/30/93/27/525309327.db2.gz LKRPRCMPFLEFKG-JTQLQIEISA-N 0 0 279.742 4.666 20 10 CJCDRN Cc1ccc(N[C@H](C)c2ccc(F)cc2O)cc1Cl ZINC000062744727 525316983 /nfs/dbraw/zinc/31/69/83/525316983.db2.gz LKRPRCMPFLEFKG-SNVBAGLBSA-N 0 0 279.742 4.666 20 10 CJCDRN Cc1ccc(N[C@@H](C)c2ccccc2O)cc1-c1ncco1 ZINC000183702882 329249724 /nfs/dbraw/zinc/24/97/24/329249724.db2.gz IZOWEBQONQZDHV-ZDUSSCGKSA-N 0 0 294.354 4.529 20 10 CJCDRN Cc1ccc(N[C@H](C)c2ccccc2O)cc1-c1ncco1 ZINC000183702900 329249722 /nfs/dbraw/zinc/24/97/22/329249722.db2.gz IZOWEBQONQZDHV-CYBMUJFWSA-N 0 0 294.354 4.529 20 10 CJCDRN CC[C@H](Nc1cccc(-c2cnco2)c1)c1ccccc1O ZINC000193909962 329063655 /nfs/dbraw/zinc/06/36/55/329063655.db2.gz QBJZJKCOMBZIOK-INIZCTEOSA-N 0 0 294.354 4.610 20 10 CJCDRN CC[C@@H](Nc1cccc(-c2cnco2)c1)c1ccccc1O ZINC000193909975 329063632 /nfs/dbraw/zinc/06/36/32/329063632.db2.gz QBJZJKCOMBZIOK-MRXNPFEDSA-N 0 0 294.354 4.610 20 10 CJCDRN Cc1ccc(O)c([C@@H](C)Nc2cccc(-c3cnco3)c2)c1 ZINC000193911460 329063744 /nfs/dbraw/zinc/06/37/44/329063744.db2.gz CSFZYSOSIJEOKK-CYBMUJFWSA-N 0 0 294.354 4.529 20 10 CJCDRN Cc1ccc(O)c([C@H](C)Nc2cccc(-c3cnco3)c2)c1 ZINC000193911470 329063630 /nfs/dbraw/zinc/06/36/30/329063630.db2.gz CSFZYSOSIJEOKK-ZDUSSCGKSA-N 0 0 294.354 4.529 20 10 CJCDRN Cc1ccc([C@@H](C)Nc2cccc(-c3cnco3)c2)c(O)c1 ZINC000193911545 329063613 /nfs/dbraw/zinc/06/36/13/329063613.db2.gz QOQRUNLSGJSZSR-CYBMUJFWSA-N 0 0 294.354 4.529 20 10 CJCDRN Cc1ccc([C@H](C)Nc2cccc(-c3cnco3)c2)c(O)c1 ZINC000193911558 329063683 /nfs/dbraw/zinc/06/36/83/329063683.db2.gz QOQRUNLSGJSZSR-ZDUSSCGKSA-N 0 0 294.354 4.529 20 10 CJCDRN