smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004150310 817506729 /nfs/dbraw/zinc/50/67/29/817506729.db2.gz BFQWNIUQIKDHKC-INIZCTEOSA-N -1 1 397.500 4.150 50 30 GIEAMM CCOc1c(Br)cc(/C=C/C(=O)c2ccc([O-])cc2)cc1OC ZINC000006613075 817710911 /nfs/dbraw/zinc/71/09/11/817710911.db2.gz RMFICKUZFIFVBU-RUDMXATFSA-N -1 1 377.234 4.458 50 30 GIEAMM CCOc1c(Br)cc(/C=C2\Oc3cc([O-])ccc3C2=O)cc1OC ZINC000012769803 818181011 /nfs/dbraw/zinc/18/10/11/818181011.db2.gz MJSGWTGZSYWYQT-CHHVJCJISA-N -1 1 391.217 4.178 50 30 GIEAMM [O-]c1c(Br)cccc1CN=Nc1c(F)c(F)c(F)c(F)c1F ZINC000004844068 204081577 /nfs/dbraw/zinc/08/15/77/204081577.db2.gz ATALUDPSYPCALV-LRNAUUFOSA-N -1 1 381.098 4.296 50 30 GIEAMM CCCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005923739 204156680 /nfs/dbraw/zinc/15/66/80/204156680.db2.gz WCKSOYKCCKAANI-MRXNPFEDSA-N -1 1 395.528 4.473 50 30 GIEAMM CC[C@H](C)Sc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(C)o1)C1=C(CCCC1=O)N2 ZINC000008326876 204272324 /nfs/dbraw/zinc/27/23/24/204272324.db2.gz PFVVUJLWJRPDCQ-ZBEGNZNMSA-N -1 1 385.489 4.126 50 30 GIEAMM CCCCCCCCCCCC([O-])=C1C(=O)CC[C@](Cl)(C(=O)OC)C1=O ZINC000100705357 519983908 /nfs/dbraw/zinc/98/39/08/519983908.db2.gz RWCAQFKEUFLKTP-FXAWDEMLSA-N -1 1 386.916 4.175 50 30 GIEAMM CCCCCCCCCCCC(=O)C1=C([O-])CC[C@](Cl)(C(=O)OC)C1=O ZINC000100705357 519983914 /nfs/dbraw/zinc/98/39/14/519983914.db2.gz RWCAQFKEUFLKTP-FXAWDEMLSA-N -1 1 386.916 4.175 50 30 GIEAMM CCOc1cc(C=Nn2cn[n-]c2=S)ccc1OCc1ccccc1Cl ZINC000005958802 520644610 /nfs/dbraw/zinc/64/46/10/520644610.db2.gz OGUPGFWMIJCZMH-UFFVCSGVSA-N -1 1 388.880 4.454 50 30 GIEAMM CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN(C)C)C2=O)c2cc(OC)ccc21 ZINC000028182796 523308139 /nfs/dbraw/zinc/30/81/39/523308139.db2.gz JSEPUGKHDQIZFO-FBHDLOMBSA-N -1 1 392.455 4.053 50 30 GIEAMM CCc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102534127 524052119 /nfs/dbraw/zinc/05/21/19/524052119.db2.gz WFCBCPVWYICAIC-GHNGSUTGSA-N -1 1 394.452 4.233 50 30 GIEAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)/C=C/c3cccc(O)c3)cc2)cc1 ZINC000006317053 525598824 /nfs/dbraw/zinc/59/88/24/525598824.db2.gz YERSBGYBPCGJBR-VGOFMYFVSA-N -1 1 393.464 4.398 50 30 GIEAMM Cc1ccc(-c2csc(C(C#N)=C([O-])c3ccc4c(c3)OCCO4)n2)cc1 ZINC000032682256 525785827 /nfs/dbraw/zinc/78/58/27/525785827.db2.gz NCOCTHQHYLNASX-MRXNPFEDSA-N -1 1 376.437 4.380 50 30 GIEAMM Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc(C)c(C)s2)o1 ZINC000102742533 525983325 /nfs/dbraw/zinc/98/33/25/525983325.db2.gz PBXWRXPBEWNEAI-HVESIFNPSA-N -1 1 394.452 4.288 50 30 GIEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000100439979 526956593 /nfs/dbraw/zinc/95/65/93/526956593.db2.gz SKWNEIQYLIPJAF-LFVOPCPISA-N -1 1 390.826 4.361 50 30 GIEAMM Cc1ccc2nc(C3C([O-])=CN(c4ccc(Nc5ccccc5)cc4)C3=N)[nH]c2c1 ZINC000005182815 570496675 /nfs/dbraw/zinc/49/66/75/570496675.db2.gz QRDKOFARXIXJQR-UHFFFAOYSA-N -1 1 395.466 4.332 50 30 GIEAMM C=CCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc21 ZINC000005012067 570945504 /nfs/dbraw/zinc/94/55/04/570945504.db2.gz SLVGQJFBLBJEBX-UHFFFAOYSA-N -1 1 385.441 4.193 50 30 GIEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(=O)o1 ZINC000025539302 820000262 /nfs/dbraw/zinc/00/02/62/820000262.db2.gz MNYWLRDZNAUTGK-PXPSOEEZSA-N -1 1 391.206 4.482 50 30 GIEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(=O)o1 ZINC000025539298 820000335 /nfs/dbraw/zinc/00/03/35/820000335.db2.gz MNYWLRDZNAUTGK-HNSSHINMSA-N -1 1 391.206 4.482 50 30 GIEAMM CCCCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000005868754 204154796 /nfs/dbraw/zinc/15/47/96/204154796.db2.gz QCRZGZYXTRIVOK-MRXNPFEDSA-N -1 1 399.491 4.366 50 30 GIEAMM CC[C@@H](C)Sc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1)C1=C(CCCC1=O)N2 ZINC000006003408 204161697 /nfs/dbraw/zinc/16/16/97/204161697.db2.gz JIKMAMDNEXYUNM-MLGOLLRUSA-N -1 1 381.501 4.225 50 30 GIEAMM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)n1 ZINC000006813374 204211196 /nfs/dbraw/zinc/21/11/96/204211196.db2.gz FUDBLPJQNFDYPI-GOSISDBHSA-N -1 1 394.427 4.374 50 30 GIEAMM Cc1ccc([C@@H]2c3c(=O)[n-]c(SCCC(C)C)nc3NC3=C2C(=O)CCC3)o1 ZINC000008550981 204279118 /nfs/dbraw/zinc/27/91/18/204279118.db2.gz YZMKDALFUQUWLH-KRWDZBQOSA-N -1 1 399.516 4.374 50 30 GIEAMM CN(C)c1ccc(C=Nn2cc([O-])c(-c3nc4ccccc4s3)c2N)s1 ZINC000102718571 522131841 /nfs/dbraw/zinc/13/18/41/522131841.db2.gz WYHVFBVWTYLAST-RICWVNQTSA-N -1 1 383.502 4.020 50 30 GIEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)no1 ZINC000102886141 525045978 /nfs/dbraw/zinc/04/59/78/525045978.db2.gz IIIZRFIYYUIZJQ-LFVOPCPISA-N -1 1 392.386 4.057 50 30 GIEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000017145996 526271864 /nfs/dbraw/zinc/27/18/64/526271864.db2.gz STBKEAFJLBFCFD-INIZCTEOSA-N -1 1 380.400 4.065 50 30 GIEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1cccs1)c1ccc(F)cc1 ZINC000018067854 526272325 /nfs/dbraw/zinc/27/23/25/526272325.db2.gz SDNFUEXEZGDVKV-CQSZACIVSA-N -1 1 386.429 4.127 50 30 GIEAMM COc1cccc([C@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000001035438 570236517 /nfs/dbraw/zinc/23/65/17/570236517.db2.gz ZCJJOXMPFTXNMN-CQSZACIVSA-N -1 1 383.473 4.054 50 30 GIEAMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(NC(=O)Nc3ccccc3)c2)cc1 ZINC000012548562 570850923 /nfs/dbraw/zinc/85/09/23/570850923.db2.gz NPVWIXDFERANGC-UHFFFAOYSA-N -1 1 392.440 4.003 50 30 GIEAMM CC(C)C(=O)C1=C(O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1cccc(Cl)c1 ZINC000057878104 823343828 /nfs/dbraw/zinc/34/38/28/823343828.db2.gz OBCRZQDLHZWIGQ-QGZVFWFLSA-N -1 1 399.830 4.163 50 30 GIEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)no1 ZINC000006412931 204177109 /nfs/dbraw/zinc/17/71/09/204177109.db2.gz CBEDLAYJQPOKGN-SFHVURJKSA-N -1 1 396.349 4.044 50 30 GIEAMM C=CCn1c(Cc2csc(NC(=O)c3ccc(Cl)cc3)n2)n[n-]c1=S ZINC000024830297 519194357 /nfs/dbraw/zinc/19/43/57/519194357.db2.gz BHOCBGMMWLHQGI-UHFFFAOYSA-N -1 1 391.909 4.080 50 30 GIEAMM CCCCCCCCn1c([O-])c(C(=O)Nc2cnccn2)c(=O)c2ccccc21 ZINC000102520721 520049592 /nfs/dbraw/zinc/04/95/92/520049592.db2.gz NZFKVEPTVVYMAU-UHFFFAOYSA-N -1 1 394.475 4.110 50 30 GIEAMM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cccc(F)c2[O-])C1=O ZINC000036258411 520539441 /nfs/dbraw/zinc/53/94/41/520539441.db2.gz NTQLESQSDLBDJT-RVDMUPIBSA-N -1 1 385.416 4.075 50 30 GIEAMM COc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1Cn1nnc2ccccc21 ZINC000033414203 523435841 /nfs/dbraw/zinc/43/58/41/523435841.db2.gz ABOVCHMGGVPUAX-SDQBBNPISA-N -1 1 385.423 4.090 50 30 GIEAMM COc1ccc(C=Nn2cn[n-]c2=S)cc1COc1ccc(Cl)cc1C ZINC000002791895 523458927 /nfs/dbraw/zinc/45/89/27/523458927.db2.gz SFSQOSUBWCEPJM-ZVBGSRNCSA-N -1 1 388.880 4.372 50 30 GIEAMM COc1ccc(C(=O)Nc2cccc(/C=C3/Oc4cc([O-])ccc4C3=O)c2)cc1 ZINC000098002045 523756131 /nfs/dbraw/zinc/75/61/31/523756131.db2.gz JRYADLPEABVMHX-CIAFOILYSA-N -1 1 387.391 4.269 50 30 GIEAMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2ccccc2C#N)cc1 ZINC000103644243 525615602 /nfs/dbraw/zinc/61/56/02/525615602.db2.gz HNBAVBOQNCQESS-HZHRSRAPSA-N -1 1 375.453 4.418 50 30 GIEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000102930597 526957912 /nfs/dbraw/zinc/95/79/12/526957912.db2.gz OWNCHJRMEPTOGW-IBOXJLQUSA-N -1 1 396.855 4.423 50 30 GIEAMM O=C([O-])C(CC(=O)c1ccc([N+](=O)[O-])cc1)=Nc1cccc(C(F)(F)F)c1 ZINC000017146813 527550125 /nfs/dbraw/zinc/55/01/25/527550125.db2.gz FAHHTBNPAWKMSV-UQIFCHBJSA-N -1 1 380.278 4.370 50 30 GIEAMM COc1ccc([C@@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000627322 570211370 /nfs/dbraw/zinc/21/13/70/570211370.db2.gz DPWBRKIVBKPSIX-AWEZNQCLSA-N -1 1 383.473 4.054 50 30 GIEAMM O=C(NC([N-]c1cccc(F)c1)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000003138646 570330689 /nfs/dbraw/zinc/33/06/89/570330689.db2.gz MEXPAWXPCUDHKO-UHFFFAOYSA-N -1 1 380.263 4.489 50 30 GIEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1cccs1)c1ccc(F)cc1 ZINC000005483233 570611637 /nfs/dbraw/zinc/61/16/37/570611637.db2.gz SDNFUEXEZGDVKV-AWEZNQCLSA-N -1 1 386.429 4.127 50 30 GIEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)o1 ZINC000017206993 570701494 /nfs/dbraw/zinc/70/14/94/570701494.db2.gz SINSFKMHUYOLBZ-KRWDZBQOSA-N -1 1 398.802 4.321 50 30 GIEAMM COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Cl)cc2)c1/C=N/[O-] ZINC000013146848 570748833 /nfs/dbraw/zinc/74/88/33/570748833.db2.gz KAYVCKFGCZSLAN-RGVLZGJSSA-N -1 1 387.848 4.272 50 30 GIEAMM C=CCn1c(Cc2csc(NC(=O)c3ccc(C)cc3C)n2)n[n-]c1=S ZINC000012552528 570856308 /nfs/dbraw/zinc/85/63/08/570856308.db2.gz JDBUNLSSOZZKOI-UHFFFAOYSA-N -1 1 385.518 4.043 50 30 GIEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@@H]2c2cccs2)cc1 ZINC000104226610 570897971 /nfs/dbraw/zinc/89/79/71/570897971.db2.gz MOQUWWQSQORJHX-DPEHCCBOSA-N -1 1 382.466 4.139 50 30 GIEAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004194160 204032820 /nfs/dbraw/zinc/03/28/20/204032820.db2.gz GHYBVHDJMHODHH-OAHLLOKOSA-N -1 1 381.501 4.001 50 30 GIEAMM CN1C(=O)/C(=C\c2ccc([O-])c(Br)c2)S/C1=N/c1ccccc1 ZINC000004664289 204060338 /nfs/dbraw/zinc/06/03/38/204060338.db2.gz JZKVXGUDWNTXQW-RDNNIZOPSA-N -1 1 389.274 4.389 50 30 GIEAMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006001517 204161122 /nfs/dbraw/zinc/16/11/22/204161122.db2.gz ZHEMLQJZRVXGTE-OAHLLOKOSA-N -1 1 399.491 4.222 50 30 GIEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000008744080 204287613 /nfs/dbraw/zinc/28/76/13/204287613.db2.gz TZCGCHWXLVDELK-IBGZPJMESA-N -1 1 392.411 4.482 50 30 GIEAMM C=CCn1c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3C)cc2sc1=O ZINC000046017761 519262584 /nfs/dbraw/zinc/26/25/84/519262584.db2.gz RSMOOLDWFYQLBW-UHFFFAOYSA-N -1 1 394.905 4.012 50 30 GIEAMM CCOc1c(Br)cc(/C=C2/Oc3cc([O-])ccc3C2=O)cc1OC ZINC000096920996 520588316 /nfs/dbraw/zinc/58/83/16/520588316.db2.gz MJSGWTGZSYWYQT-VIZOYTHASA-N -1 1 391.217 4.178 50 30 GIEAMM CCOc1cc(/C=C\C(=O)c2ccc([O-])cc2)cc(Br)c1OC ZINC000096766230 520637558 /nfs/dbraw/zinc/63/75/58/520637558.db2.gz MWHUSPWVGBWRHP-WTKPLQERSA-N -1 1 377.234 4.458 50 30 GIEAMM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)n1 ZINC000102494506 524530942 /nfs/dbraw/zinc/53/09/42/524530942.db2.gz OIKKRNXCJCJJHI-GHNGSUTGSA-N -1 1 394.427 4.217 50 30 GIEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000017888693 526271453 /nfs/dbraw/zinc/27/14/53/526271453.db2.gz QHSLSHKPVHUUOP-INIZCTEOSA-N -1 1 380.400 4.065 50 30 GIEAMM O=C(C1=C([O-])C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000102482281 526957563 /nfs/dbraw/zinc/95/75/63/526957563.db2.gz JCEZZFXGOIMEDA-NHFXJNLRSA-N -1 1 389.382 4.158 50 30 GIEAMM COc1cccc([C@@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000001035439 570236593 /nfs/dbraw/zinc/23/65/93/570236593.db2.gz ZCJJOXMPFTXNMN-AWEZNQCLSA-N -1 1 383.473 4.054 50 30 GIEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)no1 ZINC000005884053 570801110 /nfs/dbraw/zinc/80/11/10/570801110.db2.gz JZYVVQJSORNNFU-IBGZPJMESA-N -1 1 392.386 4.213 50 30 GIEAMM O=C1c2ccc([O-])cc2O/C1=C/c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000012748078 818180481 /nfs/dbraw/zinc/18/04/81/818180481.db2.gz CNRLEFCVKHGGAP-SRZZPIQSSA-N -1 1 381.391 4.256 50 30 GIEAMM CCCOc1cccc(/C=N\[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000032573577 520438601 /nfs/dbraw/zinc/43/86/01/520438601.db2.gz LWQSVTONZREQPY-ODLFYWEKSA-N -1 1 387.288 4.095 50 30 GIEAMM COc1cc(C=Nn2cn[n-]c2=S)ccc1OCc1c(F)cccc1Cl ZINC000005483414 522002944 /nfs/dbraw/zinc/00/29/44/522002944.db2.gz ZQLNBEKCFYUGFM-ODCIPOBUSA-N -1 1 392.843 4.203 50 30 GIEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)no1 ZINC000102803610 525048131 /nfs/dbraw/zinc/04/81/31/525048131.db2.gz SBOGDRNDVZUSAU-GHNGSUTGSA-N -1 1 394.814 4.263 50 30 GIEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)o1 ZINC000102804259 525048303 /nfs/dbraw/zinc/04/83/03/525048303.db2.gz 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