smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCc1ccc(F)c2ccccc12)N1C[C@H](NC(=O)C(F)(F)F)CC[C@H]1C(F)(F)F ZINC001437134261 1065512171 /nfs/dbraw/zinc/51/21/71/1065512171.db2.gz QCOLQTSQVNWOSL-DYVFJYSZSA-N 0 2 464.381 4.512 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4Cl)cs3)cc2[nH]c1=S ZINC001443374539 1066303078 /nfs/dbraw/zinc/30/30/78/1066303078.db2.gz VKPIHYPKROIUCV-UHFFFAOYSA-N 0 2 454.964 4.900 20 30 JJEDLN CSc1[nH]c(=O)c(C(=O)Nc2cc(C(=O)N(C)c3ccccc3)ccc2Cl)cc1C#N ZINC001456767588 1066683955 /nfs/dbraw/zinc/68/39/55/1066683955.db2.gz ZJPSWQCSXPGESG-UHFFFAOYSA-N 0 2 452.923 4.563 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N3CC[C@@H](c4ccc(C(F)(F)F)cc4)C3)cc2[nH]c1=S ZINC001447371786 1066800868 /nfs/dbraw/zinc/80/08/68/1066800868.db2.gz LMGBGHUCNOHPMY-MRXNPFEDSA-N 0 2 459.493 4.520 20 30 JJEDLN O=C(Nc1cc(F)cc(CNC(=O)C(F)(F)F)c1)c1cnc2ccccc2c1C(F)(F)F ZINC001462008153 1067979084 /nfs/dbraw/zinc/97/90/84/1067979084.db2.gz MLIIBMLYNVGQBY-UHFFFAOYSA-N 0 2 459.321 4.824 20 30 JJEDLN C#CCCCCC(=O)Nc1ccc(F)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC001464183191 1068646232 /nfs/dbraw/zinc/64/62/32/1068646232.db2.gz VVTHOJLMUZOCKR-UHFFFAOYSA-N 0 2 453.333 4.521 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)cc2[nH]c1=S ZINC001440865297 1065984896 /nfs/dbraw/zinc/98/48/96/1065984896.db2.gz BTDJSNQJXJWXMM-UHFFFAOYSA-N 0 2 455.583 4.756 20 30 JJEDLN CSc1[nH]c(=O)c(C(=O)N(Cc2nc(C)cs2)c2nc3ccccc3s2)cc1C#N ZINC001438295972 1065706468 /nfs/dbraw/zinc/70/64/68/1065706468.db2.gz MHRCXVOLYPYJCS-UHFFFAOYSA-N 0 2 453.574 4.602 20 30 JJEDLN O=C(NC[C@@H]1C[C@H]1C(F)(F)F)C(F)(F)c1ccc(OC(F)(F)F)c(Br)c1 ZINC001439177920 1065794897 /nfs/dbraw/zinc/79/48/97/1065794897.db2.gz WJNSAOYZNDMIIB-POYBYMJQSA-N 0 2 456.127 4.754 20 30 JJEDLN C=CCN(Cc1cc(Br)ccc1F)C(=O)C1=NN(c2ccccc2CC)CC1=O ZINC001442975185 1066249178 /nfs/dbraw/zinc/24/91/78/1066249178.db2.gz WMILEFCJEBGOSP-UHFFFAOYSA-N 0 2 458.331 4.870 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)NCC3(Sc4ccccc4)CCCC3)cc2[nH]c1=S ZINC001443405710 1066306619 /nfs/dbraw/zinc/30/66/19/1066306619.db2.gz KYKRGEFKUXCBQE-UHFFFAOYSA-N 0 2 451.617 4.706 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N3CC[C@H](c4cccc(Cl)c4)C3(C)C)cc2[nH]c1=S ZINC001455407618 1066387601 /nfs/dbraw/zinc/38/76/01/1066387601.db2.gz SPJILQSPRRGDAJ-LJQANCHMSA-N 0 2 453.995 4.933 20 30 JJEDLN CSc1[nH]c(=O)c(C(=O)Nc2ccc(C(=O)N3CCC[C@H]3c3ccccc3)cc2)cc1C#N ZINC001456088386 1066507010 /nfs/dbraw/zinc/50/70/10/1066507010.db2.gz NHBGIJQHYKDYSC-NRFANRHFSA-N 0 2 458.543 4.610 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N(Cc3cc(F)ccc3F)C3CCCC3)cc2[nH]c1=S ZINC001445326724 1066557137 /nfs/dbraw/zinc/55/71/37/1066557137.db2.gz QZKKFHLXUKXFMH-UHFFFAOYSA-N 0 2 455.530 4.734 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N3CC[C@H](c4ccc(C(F)(F)F)cc4)C3)cc2[nH]c1=S ZINC001447371784 1066800767 /nfs/dbraw/zinc/80/07/67/1066800767.db2.gz LMGBGHUCNOHPMY-INIZCTEOSA-N 0 2 459.493 4.520 20 30 JJEDLN Cc1cc(F)c(S(=O)(=O)Nc2ccccc2)cc1NC(=O)C(C)(C)c1ccc(C#N)cc1 ZINC001448620130 1066943864 /nfs/dbraw/zinc/94/38/64/1066943864.db2.gz MJHIMLMUWWLSKE-UHFFFAOYSA-N 0 2 451.523 4.723 20 30 JJEDLN Cc1c(F)c(C(F)(F)F)ccc1C(=O)N1CC[C@H](c2ccccc2)[C@H](NC(=O)C(F)(F)F)C1 ZINC001453677331 1067321528 /nfs/dbraw/zinc/32/15/28/1067321528.db2.gz BKFORTILCXLZQN-NVXWUHKLSA-N 0 2 476.392 4.830 20 30 JJEDLN N#Cc1ccc(Oc2cccc(C(=O)Nc3cc(F)cc(CNC(=O)C(F)(F)F)c3)c2)cc1 ZINC001462005598 1067978730 /nfs/dbraw/zinc/97/87/30/1067978730.db2.gz ADWSPSRNTYUOGA-UHFFFAOYSA-N 0 2 457.383 4.920 20 30 JJEDLN COc1ccc(-c2nc(SCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c(=O)c2C#N)cc1 ZINC001458830342 1067161369 /nfs/dbraw/zinc/16/13/69/1067161369.db2.gz UVKGPVHQKHFREL-UHFFFAOYSA-N 0 2 451.895 4.725 20 30 JJEDLN CSc1[nH]c(=O)c(C(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)cc1C#N ZINC001437075632 1065506878 /nfs/dbraw/zinc/50/68/78/1065506878.db2.gz VKUYZCXELVNBGV-UHFFFAOYSA-N 0 2 453.339 4.922 20 30 JJEDLN C/C(=C/C(=O)N1C[C@@H](NC(=O)C(F)(F)F)CC[C@H]1C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC001461573985 1067891844 /nfs/dbraw/zinc/89/18/44/1067891844.db2.gz HVUIRFMFROVPDH-HLVYMJRYSA-N 0 2 476.339 4.709 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)NCc3cc(C)n(-c4cccc(C)c4)c3C)cc2[nH]c1=S ZINC001454624922 1066310195 /nfs/dbraw/zinc/31/01/95/1066310195.db2.gz NYAZREVBWJFDDH-UHFFFAOYSA-N 0 2 458.587 4.517 20 30 JJEDLN O=S(=O)(N[C@H](c1c(F)cccc1F)C(F)(F)F)c1c(F)cccc1OC(F)(F)F ZINC001463387930 1068380910 /nfs/dbraw/zinc/38/09/10/1068380910.db2.gz JJLXYTSAZXZMQY-CYBMUJFWSA-N 0 2 453.282 4.584 20 30 JJEDLN C=C[C@@H](CC)CC(=O)Nc1ccc(F)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC001464183217 1068646168 /nfs/dbraw/zinc/64/61/68/1068646168.db2.gz WAVLLLGNWLKHRP-ZDUSSCGKSA-N 0 2 455.349 4.930 20 30 JJEDLN C=C[C@H](CC)CC(=O)Nc1ccc(F)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC001464183211 1068646265 /nfs/dbraw/zinc/64/62/65/1068646265.db2.gz WAVLLLGNWLKHRP-CYBMUJFWSA-N 0 2 455.349 4.930 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N3CC[C@H](c4ccc(Cl)cc4)C3(C)C)cc2[nH]c1=S ZINC001456072942 1066503111 /nfs/dbraw/zinc/50/31/11/1066503111.db2.gz BPCVBTVDTWQFGF-LJQANCHMSA-N 0 2 453.995 4.933 20 30 JJEDLN C[C@H](CN1C[C@H](NC(=O)C(F)(F)F)CC[C@H]1C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC001462379941 1068062988 /nfs/dbraw/zinc/06/29/88/1068062988.db2.gz KOXPZWKFYYGRCE-HONMWMINSA-N 0 2 450.345 4.883 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N(C)c3ccc(OCc4ccccc4)cc3)cc2[nH]c1=S ZINC001447791430 1066858306 /nfs/dbraw/zinc/85/83/06/1066858306.db2.gz LOEUGJMNGFEOKF-UHFFFAOYSA-N 0 2 457.555 4.727 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(Oc4ccccc4)c(C#N)c3)cc2[nH]c1=S ZINC001448122326 1066902068 /nfs/dbraw/zinc/90/20/68/1066902068.db2.gz TWUUVRGQBZMKIR-UHFFFAOYSA-N 0 2 454.511 4.787 20 30 JJEDLN C/C(=C\C(=O)N1C[C@@H](NC(=O)C(F)(F)F)CC[C@H]1C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC001461573976 1067891744 /nfs/dbraw/zinc/89/17/44/1067891744.db2.gz HVUIRFMFROVPDH-DBSLZISTSA-N 0 2 476.339 4.709 20 30 JJEDLN CCOC(=O)c1onc(-c2ccccc2)c1NC(=O)c1ccc(COc2ccc(C#N)cc2)o1 ZINC001436247500 1065274183 /nfs/dbraw/zinc/27/41/83/1065274183.db2.gz RORCOOATFZBXPA-UHFFFAOYSA-N 0 2 457.442 4.814 20 30 JJEDLN C=CCCc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1O ZINC001448238788 1066914087 /nfs/dbraw/zinc/91/40/87/1066914087.db2.gz WFRDGEFXFYBXQS-UHFFFAOYSA-N 0 2 452.532 4.573 20 30 JJEDLN CSc1[nH]c(=O)c(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1C#N ZINC001435805749 1065001567 /nfs/dbraw/zinc/00/15/67/1065001567.db2.gz FYTQARZDRQXIKH-UHFFFAOYSA-N 0 2 456.886 4.678 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N3CC[C@@H](c4cccc(Cl)c4)C3(C)C)cc2[nH]c1=S ZINC001455407616 1066387359 /nfs/dbraw/zinc/38/73/59/1066387359.db2.gz SPJILQSPRRGDAJ-IBGZPJMESA-N 0 2 453.995 4.933 20 30 JJEDLN CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNc1ccc(C#N)c(Br)c1F ZINC001458381508 1067046928 /nfs/dbraw/zinc/04/69/28/1067046928.db2.gz AOLUTOUGMIOHCL-KRWDZBQOSA-N 0 2 457.347 4.995 20 30 JJEDLN CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNc1ccc(C#N)c(Br)c1F ZINC001458381513 1067047100 /nfs/dbraw/zinc/04/71/00/1067047100.db2.gz AOLUTOUGMIOHCL-QGZVFWFLSA-N 0 2 457.347 4.995 20 30 JJEDLN C[C@@H](CN1C[C@H](NC(=O)C(F)(F)F)CC[C@H]1C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC001462379939 1068063043 /nfs/dbraw/zinc/06/30/43/1068063043.db2.gz KOXPZWKFYYGRCE-GDLCADMTSA-N 0 2 450.345 4.883 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(Nc4cccc(OC)c4)cc3)cc2[nH]c1=S ZINC001454103046 1066245313 /nfs/dbraw/zinc/24/53/13/1066245313.db2.gz JAWWKOJZZOLIRP-UHFFFAOYSA-N 0 2 458.543 4.876 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N3CC[C@@H](c4ccc(Cl)cc4)C3(C)C)cc2[nH]c1=S ZINC001456072936 1066503208 /nfs/dbraw/zinc/50/32/08/1066503208.db2.gz BPCVBTVDTWQFGF-IBGZPJMESA-N 0 2 453.995 4.933 20 30 JJEDLN CSc1[nH]c(=O)c(C(=O)Nc2nc(-c3cc(Br)cs3)cs2)cc1C#N ZINC001456431576 1066583453 /nfs/dbraw/zinc/58/34/53/1066583453.db2.gz NZRYZBUVNOJFPM-UHFFFAOYSA-N 0 2 453.368 4.581 20 30 JJEDLN N#Cc1ccc(N2CC[C@@H](c3ccc(F)cc3)[C@@H](NC(=O)C(F)(F)F)C2)cc1Br ZINC001458474890 1067071519 /nfs/dbraw/zinc/07/15/19/1067071519.db2.gz CQFXKQOHUCURMX-WMZOPIPTSA-N 0 2 470.264 4.501 20 30 JJEDLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccccc1OC(F)(F)F ZINC001457528926 1066852892 /nfs/dbraw/zinc/85/28/92/1066852892.db2.gz YAIYMCHPMWNBOQ-UHFFFAOYSA-N 0 2 454.270 4.606 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N3CCC(F)(c4ccc(Cl)cc4)CC3)cc2[nH]c1=S ZINC001457776002 1066917376 /nfs/dbraw/zinc/91/73/76/1066917376.db2.gz WMRCYWIBHHBXSY-UHFFFAOYSA-N 0 2 457.958 4.626 20 30 JJEDLN N#Cc1cnc2c(Cl)cccc2c1N1CC[C@@H](c2ccc(F)cc2)[C@@H](NC(=O)C(F)(F)F)C1 ZINC001458480233 1067072907 /nfs/dbraw/zinc/07/29/07/1067072907.db2.gz UYHCAEVQASWUEE-LPHOPBHVSA-N 0 2 476.861 4.940 20 30 JJEDLN O=S(=O)(N[C@@H](c1c(F)cccc1F)C(F)(F)F)c1c(F)cccc1OC(F)(F)F ZINC001463387942 1068380811 /nfs/dbraw/zinc/38/08/11/1068380811.db2.gz JJLXYTSAZXZMQY-ZDUSSCGKSA-N 0 2 453.282 4.584 20 30 JJEDLN O=C(Nc1ccccc1C#Cc1ccccc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC001445423729 1066569911 /nfs/dbraw/zinc/56/99/11/1066569911.db2.gz FCMBPJPARBTSAU-UHFFFAOYSA-N 0 2 459.552 4.596 20 30 JJEDLN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc(C)cc(C#N)c2)ccc1Cl ZINC001457854995 1066932380 /nfs/dbraw/zinc/93/23/80/1066932380.db2.gz AZFVBSIXJOJNMG-UHFFFAOYSA-N 0 2 455.923 4.582 20 30 JJEDLN N#Cc1ccc(Br)cc1N1CC[C@@H](c2cccc(F)c2)[C@@H](NC(=O)C(F)(F)F)C1 ZINC001458481697 1067073084 /nfs/dbraw/zinc/07/30/84/1067073084.db2.gz KCLYUGDPMIMXEO-IRXDYDNUSA-N 0 2 470.264 4.501 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N(Cc3ccccc3)Cc3ccc(F)cc3)cc2[nH]c1=S ZINC001464531568 1068774504 /nfs/dbraw/zinc/77/45/04/1068774504.db2.gz OBZIEUGKWNVDCS-UHFFFAOYSA-N 0 2 459.546 4.853 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N(CCc3ccc(C)cc3)Cc3ccco3)cc2[nH]c1=S ZINC001445040768 1066532180 /nfs/dbraw/zinc/53/21/80/1066532180.db2.gz RYRVYYMGBCGIFM-UHFFFAOYSA-N 0 2 459.571 4.658 20 30 JJEDLN C#Cc1ccccc1CC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC001463560313 1068443535 /nfs/dbraw/zinc/44/35/35/1068443535.db2.gz LGWVNLVRINYYJU-UHFFFAOYSA-N 0 2 459.354 4.957 20 30 JJEDLN O=C(Nc1cccc(C#Cc2ccccc2)c1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC001463908601 1068562254 /nfs/dbraw/zinc/56/22/54/1068562254.db2.gz JRUKXDDALBOVDL-UHFFFAOYSA-N 0 2 459.552 4.596 20 30 JJEDLN C=CCn1c(=O)c2ccc(C(=O)N(CCc3ccc(Cl)cc3)CC3CC3)cc2[nH]c1=S ZINC001443872974 1066378995 /nfs/dbraw/zinc/37/89/95/1066378995.db2.gz NXHGJBARLOMAPK-UHFFFAOYSA-N 0 2 453.995 4.620 20 30 JJEDLN CSc1[nH]c(=O)c(C(=O)Nc2ccc(C(=O)N3CCC[C@@H]3c3ccccc3)cc2)cc1C#N ZINC001456088415 1066507147 /nfs/dbraw/zinc/50/71/47/1066507147.db2.gz NHBGIJQHYKDYSC-OAQYLSRUSA-N 0 2 458.543 4.610 20 30 JJEDLN