smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)Cn1ncc(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O ZINC000028114793 520920554 /nfs/dbraw/zinc/92/05/54/520920554.db2.gz ZGRIKAONGXAIFH-SNVBAGLBSA-N 0 3 388.836 2.725 10 30 GFEEHN CCOCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@H]1c1ccc(Br)cc1 ZINC000249726392 655434593 /nfs/dbraw/zinc/43/45/93/655434593.db2.gz OLVFVLUXTDAVQG-HRCADAONSA-N 0 3 393.281 2.804 10 30 GFEEHN CCOCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000155450539 655084690 /nfs/dbraw/zinc/08/46/90/655084690.db2.gz OLVFVLUXTDAVQG-OWCLPIDISA-N 0 3 393.281 2.804 10 30 GFEEHN C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1cc(F)c(F)c(F)c1)C2 ZINC000014749497 206247833 /nfs/dbraw/zinc/24/78/33/206247833.db2.gz KHQVRGGKMWMCFA-CYBMUJFWSA-N 0 3 392.425 2.835 10 30 GFEEHN COc1ccccc1N1CCN(C2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000095521470 136181181 /nfs/dbraw/zinc/18/11/81/136181181.db2.gz JJMGELBNFOIYFA-UHFFFAOYSA-N 0 3 377.492 2.753 10 30 GFEEHN CCCCS(=O)(=O)N1CC[C@@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096310054 520928649 /nfs/dbraw/zinc/92/86/49/520928649.db2.gz HBLFLWIAAAULRG-IBGZPJMESA-N 0 3 391.541 2.835 10 30 GFEEHN C[C@@H](NCCC(=O)Nc1sccc1C#N)c1ccc(S(C)(=O)=O)cc1 ZINC000163532353 551620650 /nfs/dbraw/zinc/62/06/50/551620650.db2.gz HUTZJJCLCIFGJI-GFCCVEGCSA-N 0 3 377.491 2.703 10 30 GFEEHN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N1CCC(C)CC1)C2 ZINC000014542413 206247676 /nfs/dbraw/zinc/24/76/76/206247676.db2.gz HLIYKCRHDJSHNS-KRWDZBQOSA-N 0 3 388.581 2.847 10 30 GFEEHN C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)NCCc3ccccc3)nn2C)C1 ZINC000014542790 209166919 /nfs/dbraw/zinc/16/69/19/209166919.db2.gz IAJSILVEPRADRI-IBGZPJMESA-N 0 3 378.520 2.924 10 30 GFEEHN Cc1csc2c1nc(N1CCC[C@@H](N)C1)n(Cc1ccccc1C#N)c2=O ZINC000066101443 211001782 /nfs/dbraw/zinc/00/17/82/211001782.db2.gz KATIUIKHAYYOMJ-MRXNPFEDSA-N 0 3 379.489 2.614 10 30 GFEEHN C=CCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1sccc1C)CC2 ZINC000072158603 518998555 /nfs/dbraw/zinc/99/85/55/518998555.db2.gz YSMXFBLEUANNEY-OAHLLOKOSA-N 0 3 378.494 2.530 10 30 GFEEHN C=CCOc1ccccc1CN1CCC(n2cc(C(=O)NC3CC3)nn2)CC1 ZINC000014882536 519070126 /nfs/dbraw/zinc/07/01/26/519070126.db2.gz KKTIYZDVGJIQNS-UHFFFAOYSA-N 0 3 381.480 2.572 10 30 GFEEHN CCOCCCNC(=O)C(C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000155450341 655084708 /nfs/dbraw/zinc/08/47/08/655084708.db2.gz OLVFVLUXTDAVQG-BZUAXINKSA-N 0 3 393.281 2.804 10 30 GFEEHN Cc1csc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c12 ZINC000066100245 222137632 /nfs/dbraw/zinc/13/76/32/222137632.db2.gz DJHNXCBJNMGCIR-MRXNPFEDSA-N 0 3 379.489 2.614 10 30 GFEEHN C#CCOc1ccc(Br)cc1CN[C@@H]1CCc2nc(CC)nn2C1 ZINC000109072929 655141669 /nfs/dbraw/zinc/14/16/69/655141669.db2.gz GPOXHPHEHWXFDA-OAHLLOKOSA-N 0 3 389.297 2.720 10 30 GFEEHN C=C(Br)CNC(=O)N1CC[C@@H](CN(C)Cc2scnc2C)C1 ZINC000190701977 655394253 /nfs/dbraw/zinc/39/42/53/655394253.db2.gz WRWXCOPLAQQCMW-ZDUSSCGKSA-N 0 3 387.347 2.823 10 30 GFEEHN COc1cc2c(cc1OC)CN(C1CCN(c3ccc(C#N)cn3)CC1)CC2 ZINC000095503597 136180119 /nfs/dbraw/zinc/18/01/19/136180119.db2.gz BTINBGXYPYHNSC-UHFFFAOYSA-N 0 3 378.476 2.998 10 30 GFEEHN C=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1sccc1C)CC2 ZINC000072158602 518997735 /nfs/dbraw/zinc/99/77/35/518997735.db2.gz YSMXFBLEUANNEY-HNNXBMFYSA-N 0 3 378.494 2.530 10 30 GFEEHN CCOC(=O)Cn1ncc(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O ZINC000028114800 520920686 /nfs/dbraw/zinc/92/06/86/520920686.db2.gz ZGRIKAONGXAIFH-JTQLQIEISA-N 0 3 388.836 2.725 10 30 GFEEHN CCOCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1 ZINC000138505848 655043153 /nfs/dbraw/zinc/04/31/53/655043153.db2.gz CBQUKWSRDRZGEU-OWCLPIDISA-N 0 3 393.281 2.804 10 30 GFEEHN CCOCCCNC(=O)C(C#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1 ZINC000138505618 655043173 /nfs/dbraw/zinc/04/31/73/655043173.db2.gz CBQUKWSRDRZGEU-BZUAXINKSA-N 0 3 393.281 2.804 10 30 GFEEHN C=CCn1ncc(CN2CCC3(CC2)CCN(C(=O)c2ccno2)CC3)c1C ZINC000072122470 519291991 /nfs/dbraw/zinc/29/19/91/519291991.db2.gz PNDDNJDKWWGAPP-UHFFFAOYSA-N 0 3 383.496 2.884 10 30 GFEEHN C=CCOc1c(Br)cc(CN2CCO[C@H](CN(C)C)C2)cc1OC ZINC000128210251 551347786 /nfs/dbraw/zinc/34/77/86/551347786.db2.gz JSWLUESCCBIQCR-OAHLLOKOSA-N 0 3 399.329 2.785 10 30 GFEEHN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N1CCC(C)CC1)C2 ZINC000014542412 206247603 /nfs/dbraw/zinc/24/76/03/206247603.db2.gz HLIYKCRHDJSHNS-QGZVFWFLSA-N 0 3 388.581 2.847 10 30 GFEEHN C=CCOc1c(Br)cc(CN2CCO[C@@H](CN(C)C)C2)cc1OC ZINC000128210479 551347801 /nfs/dbraw/zinc/34/78/01/551347801.db2.gz JSWLUESCCBIQCR-HNNXBMFYSA-N 0 3 399.329 2.785 10 30 GFEEHN N#Cc1ccc(C(=O)NC[C@H](N)c2ccc(C(=O)Nc3ccncc3)cc2)cc1 ZINC000090587149 206298922 /nfs/dbraw/zinc/29/89/22/206298922.db2.gz JLHBQORCEMTDRI-FQEVSTJZSA-N 0 3 385.427 2.635 10 30 GFEEHN COC1(c2nc(-c3cnccn3)no2)CCN(Cc2ccc(C#N)cc2C)CC1 ZINC000583615174 570800008 /nfs/dbraw/zinc/80/00/08/570800008.db2.gz OMFFRNILNATXPA-UHFFFAOYSA-N 0 3 390.447 2.844 10 30 GFEEHN C=C(Br)CNC(=O)N1CC[C@H](CN(C)Cc2scnc2C)C1 ZINC000190701998 655394144 /nfs/dbraw/zinc/39/41/44/655394144.db2.gz WRWXCOPLAQQCMW-CYBMUJFWSA-N 0 3 387.347 2.823 10 30 GFEEHN O=C(NO)c1cnc(C2C[C@H]3C(NCc4ccc5cc(F)ccc5n4)[C@H]3C2)nc1 ZINC000095930186 211283708 /nfs/dbraw/zinc/28/37/08/211283708.db2.gz YUARZLJFVKGLFC-GLWNUCNYSA-N 0 3 393.422 2.565 10 30 GFEEHN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102733437 524105962 /nfs/dbraw/zinc/10/59/62/524105962.db2.gz MQDWRRKLSGTPRN-LAFOYAEKSA-N 0 3 398.434 2.818 10 30 GFEEHN C#CCOc1ccc(Br)cc1CN[C@H]1CCc2nc(CC)nn2C1 ZINC000109072932 655141738 /nfs/dbraw/zinc/14/17/38/655141738.db2.gz GPOXHPHEHWXFDA-HNNXBMFYSA-N 0 3 389.297 2.720 10 30 GFEEHN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102733439 524168745 /nfs/dbraw/zinc/16/87/45/524168745.db2.gz MQDWRRKLSGTPRN-HQMFNGAOSA-N 0 3 398.434 2.818 10 30 GFEEHN C[C@H](NCCC(=O)Nc1sccc1C#N)c1ccc(S(C)(=O)=O)cc1 ZINC000163532199 551620943 /nfs/dbraw/zinc/62/09/43/551620943.db2.gz HUTZJJCLCIFGJI-LBPRGKRZSA-N 0 3 377.491 2.703 10 30 GFEEHN CCCCS(=O)(=O)N1CC[C@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096310053 520928182 /nfs/dbraw/zinc/92/81/82/520928182.db2.gz HBLFLWIAAAULRG-LJQANCHMSA-N 0 3 391.541 2.835 10 30 GFEEHN CCOCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@H]1c1cccc(Br)c1 ZINC000250419719 655434910 /nfs/dbraw/zinc/43/49/10/655434910.db2.gz CBQUKWSRDRZGEU-HRCADAONSA-N 0 3 393.281 2.804 10 30 GFEEHN