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(Nc1ccc(Cl)cc1)OCCN1CCCCC1 ZINC000005841446 170145916 /nfs/dbraw/zinc/14/59/16/170145916.db2.gz ZNKRXWOIWMDTAD-UHFFFAOYSA-N 0 3 282.771 3.374 1 0 CGAFHN c1csc(Cc2ccc(OCCN3CCCC3)cc2)n1 ZINC000013805441 581092031 /nfs/dbraw/zinc/09/20/31/581092031.db2.gz BWRIUOMUWPGVPO-UHFFFAOYSA-N 0 3 288.416 3.209 1 0 CGAFHN c1ccc2ncc(-c3ccc4c(c3)CNCCO4)cc2c1 ZINC000095586290 185012750 /nfs/dbraw/zinc/01/27/50/185012750.db2.gz KWZGXNKSYPETTH-UHFFFAOYSA-N 0 3 276.339 3.384 1 0 CGAFHN C[C@@H](O)CN1C[C@H]2c3ccccc3Nc3ccccc3[C@@H]2C1 ZINC000095585273 185012846 /nfs/dbraw/zinc/01/28/46/185012846.db2.gz YYQAYXMWMPNPOG-COXVUDFISA-N 0 3 294.398 3.307 1 0 CGAFHN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C(=N)N)cc1 ZINC000072175534 176334155 /nfs/dbraw/zinc/33/41/55/176334155.db2.gz ZZBZBISQLKMVIP-MRXNPFEDSA-N 0 3 278.359 3.040 1 0 CGAFHN CN(Cc1ccco1)Cc1ccc(O)c2ncccc12 ZINC000036380692 172627350 /nfs/dbraw/zinc/62/73/50/172627350.db2.gz YNZLXDIXGHKZTO-UHFFFAOYSA-N 0 3 268.316 3.165 3 0 CGAFHN CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(C)(C)C)cc2C1 ZINC000040401196 174253130 /nfs/dbraw/zinc/25/31/30/174253130.db2.gz MGEZDMVLBCQNTJ-LRDDRELGSA-N 0 3 288.435 3.200 1 0 CGAFHN C[C@H](O)CN1C[C@H]2c3ccccc3Nc3ccccc3[C@@H]2C1 ZINC000095585272 185011734 /nfs/dbraw/zinc/01/17/34/185011734.db2.gz YYQAYXMWMPNPOG-JQFCIGGWSA-N 0 3 294.398 3.307 1 0 CGAFHN CCC(=O)C[C@@H]1CCC[C@@H](C[C@H](O)c2ccccc2)N1C ZINC000085870167 179192480 /nfs/dbraw/zinc/19/24/80/179192480.db2.gz VFMQEDIHEJZHAD-BQFCYCMXSA-N 0 3 289.419 3.332 1 0 CGAFHN CN(C)CCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1 ZINC000026575952 171493082 /nfs/dbraw/zinc/49/30/82/171493082.db2.gz GOHPIKDATUAMSC-UHFFFAOYSA-N 0 3 283.297 3.200 1 0 CGAFHN C[C@H](O)CN1C[C@H]2c3ccccc3Nc3ccccc3[C@H]2C1 ZINC000095585270 185013253 /nfs/dbraw/zinc/01/32/53/185013253.db2.gz YYQAYXMWMPNPOG-RRQGHBQHSA-N 0 3 294.398 3.307 1 0 CGAFHN Cc1c2ccccc2n2c1[C@@H]1NCCN(C(C)C)[C@@H]1CC2 ZINC000040488806 174290391 /nfs/dbraw/zinc/29/03/91/174290391.db2.gz QCZANTLREKLBPK-IAGOWNOFSA-N 0 3 283.419 3.077 1 0 CGAFHN c1coc(CN2CCC[C@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640652 581092420 /nfs/dbraw/zinc/09/24/20/581092420.db2.gz FLZNZODFDWZMJE-HNNXBMFYSA-N 0 3 296.374 3.232 1 0 CGAFHN Cc1ccn2c(c1)nc(-c1ccccc1O)c2CN(C)C ZINC000103214664 185816801 /nfs/dbraw/zinc/81/68/01/185816801.db2.gz OLPLHKPOXOUIIO-UHFFFAOYSA-N 0 3 281.359 3.077 1 0 CGAFHN Cc1cc(Oc2ccccc2C)nc([C@H]2CCCN2)n1 ZINC000257302429 190030263 /nfs/dbraw/zinc/03/02/63/190030263.db2.gz SCXUQNWZPRGYPE-CYBMUJFWSA-N 0 3 269.348 3.310 1 0 CGAFHN Cc1oc(-c2ccccc2)nc1CCN1CCCC1 ZINC000029130575 171587869 /nfs/dbraw/zinc/58/78/69/171587869.db2.gz QQTGDEXCYFYOAV-UHFFFAOYSA-N 0 3 256.349 3.288 1 0 CGAFHN Clc1ccc([C@@H](C2COCOC2)N2CCCCC2)cc1 ZINC000039215602 174166424 /nfs/dbraw/zinc/16/64/24/174166424.db2.gz WUPDMEULJDOPJW-INIZCTEOSA-N 0 3 295.810 3.488 1 0 CGAFHN CCCCN1CCC[C@@H]1C(=O)Nc1ccccc1CC ZINC000096927320 185131432 /nfs/dbraw/zinc/13/14/32/185131432.db2.gz OUHXNGGSADPDMH-MRXNPFEDSA-N 0 3 274.408 3.452 1 0 CGAFHN Fc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@@H]1CO2 ZINC000040677035 174373896 /nfs/dbraw/zinc/37/38/96/174373896.db2.gz GSWFHQKRRUUVKI-RHSMWYFYSA-N 0 3 283.346 3.434 1 0 CGAFHN CCCCN1CCC[C@H]1C(=O)Nc1ccccc1C ZINC000096927499 185131403 /nfs/dbraw/zinc/13/14/03/185131403.db2.gz NWSIBAAZTRKSQG-HNNXBMFYSA-N 0 3 260.381 3.198 1 0 CGAFHN CC[C@H]1CCC[N@@H+]1Cn1cnc2c3ccccc3nc-2c1[O-] ZINC000008578609 170341538 /nfs/dbraw/zinc/34/15/38/170341538.db2.gz ALJXYQNISKDYBT-LBPRGKRZSA-N 0 3 296.374 3.074 1 0 CGAFHN CC[C@H]1CCC[N@H+]1Cn1cnc2c3ccccc3nc-2c1[O-] ZINC000008578609 170341539 /nfs/dbraw/zinc/34/15/39/170341539.db2.gz ALJXYQNISKDYBT-LBPRGKRZSA-N 0 3 296.374 3.074 1 0 CGAFHN CN1CCC([C@@H](O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000028390858 171557764 /nfs/dbraw/zinc/55/77/64/171557764.db2.gz SUTGXNOYPAKZBG-OAHLLOKOSA-N 0 3 278.783 3.197 1 0 CGAFHN [O-]c1c(F)cccc1C[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000028889453 171580049 /nfs/dbraw/zinc/58/00/49/171580049.db2.gz NDFDVDHMWQFTIH-MRXNPFEDSA-N 0 3 296.345 3.442 1 0 CGAFHN CCCCCCC(=O)Nc1ccc2[nH]c(N)nc2c1 ZINC000045357218 175362164 /nfs/dbraw/zinc/36/21/64/175362164.db2.gz LIAYQOPRAMBWGP-UHFFFAOYSA-N 0 3 260.341 3.054 1 0 CGAFHN CCCCCCC(=O)Nc1ccc2nc(N)[nH]c2c1 ZINC000045357218 175362165 /nfs/dbraw/zinc/36/21/65/175362165.db2.gz LIAYQOPRAMBWGP-UHFFFAOYSA-N 0 3 260.341 3.054 1 0 CGAFHN Fc1ccccc1N1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000004333460 368543122 /nfs/dbraw/zinc/54/31/22/368543122.db2.gz FIMZBUXFQJJCLW-OWCLPIDISA-N 0 3 286.394 3.160 1 0 CGAFHN COc1cc2c(cc1O)CN(CC1CCCCC1)CC2 ZINC000040379453 174250420 /nfs/dbraw/zinc/25/04/20/174250420.db2.gz DJRPQPQDNOCDOJ-UHFFFAOYSA-N 0 3 275.392 3.339 1 0 CGAFHN Cc1cc(Oc2ccccc2C)nc([C@@H]2CCCN2)n1 ZINC000257302430 190030774 /nfs/dbraw/zinc/03/07/74/190030774.db2.gz SCXUQNWZPRGYPE-ZDUSSCGKSA-N 0 3 269.348 3.310 1 0 CGAFHN O=C1c2ccc(Cl)cc2[N+]([O-])=C1c1ccsc1 ZINC000045300962 175355208 /nfs/dbraw/zinc/35/52/08/175355208.db2.gz JLKQTDLZMOBJIY-UHFFFAOYSA-N 0 3 263.705 3.229 1 0 CGAFHN COc1cccc(Cn2c3ccccc3nc2C(C)(C)N)c1 ZINC000072119737 176319620 /nfs/dbraw/zinc/31/96/20/176319620.db2.gz MUMFXVWZWDQJIC-UHFFFAOYSA-N 0 3 295.386 3.287 1 0 CGAFHN COc1cccc2c1CN(C)C[C@@H]2c1ccccc1 ZINC000095562988 185009763 /nfs/dbraw/zinc/00/97/63/185009763.db2.gz OBCHZURPAABPDI-OAHLLOKOSA-N 0 3 253.345 3.273 1 0 CGAFHN COc1cccc(-c2cccc([C@]3(C)NC(=N)CCO3)c2)c1 ZINC000096906014 185127929 /nfs/dbraw/zinc/12/79/29/185127929.db2.gz KQMBMKYLPGWKDZ-GOSISDBHSA-N 0 3 296.370 3.312 1 0 CGAFHN COc1cccc2c1CN(C)C[C@H]2c1ccccc1 ZINC000095562987 185008809 /nfs/dbraw/zinc/00/88/09/185008809.db2.gz OBCHZURPAABPDI-HNNXBMFYSA-N 0 3 253.345 3.273 1 0 CGAFHN CNCc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1 ZINC000095921289 185031924 /nfs/dbraw/zinc/03/19/24/185031924.db2.gz UEPOHWWKVBWCFV-UHFFFAOYSA-N 0 3 296.349 3.008 1 0 in-vitro CGAFHN CCOc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 ZINC000026001939 171469961 /nfs/dbraw/zinc/46/99/61/171469961.db2.gz UGSSYVIMTQECGQ-UHFFFAOYSA-N 0 3 295.386 3.047 1 0 CGAFHN CCCC[C@@H](CC)[C@H]1OC[C@@H](CN2CCCC2)O1 ZINC000013153791 275980984 /nfs/dbraw/zinc/98/09/84/275980984.db2.gz YGCPCVLTZNXDDJ-KFWWJZLASA-N 0 3 255.402 3.040 1 0 CGAFHN c1nc(Cc2ccc(OCCN3CCCC3)cc2)cs1 ZINC000013805444 581091998 /nfs/dbraw/zinc/09/19/98/581091998.db2.gz OQSBOXPXDFAPCA-UHFFFAOYSA-N 0 3 288.416 3.209 1 0 CGAFHN CC(C)(N)c1nc2ccccc2n1Cc1cccc(F)c1 ZINC000072114928 176318180 /nfs/dbraw/zinc/31/81/80/176318180.db2.gz NBUQMWUKIYOAGG-UHFFFAOYSA-N 0 3 283.350 3.418 1 0 CGAFHN C[C@H](C(=O)O[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1 ZINC000029415868 171598666 /nfs/dbraw/zinc/59/86/66/171598666.db2.gz IVLJCSUURQMFSS-NHYWBVRUSA-N 0 3 293.794 3.081 1 0 CGAFHN C[C@H]1C[C@H]2Cc3ncccc3[C@@]3(C1)[C@H]2CCCN3C ZINC000085530528 560073421 /nfs/dbraw/zinc/07/34/21/560073421.db2.gz ACTWVCSRWJSTOF-AYMQEEERSA-N 0 3 256.393 3.221 1 0 biogenic,in-vitro CGAFHN C[C@H]1CCCCN1CCOc1ccc2ccc(=O)oc2c1 ZINC000071295945 176112309 /nfs/dbraw/zinc/11/23/09/176112309.db2.gz VTZZJCPBRFDCIZ-ZDUSSCGKSA-N 0 3 287.359 3.046 1 0 CGAFHN CCN[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000038276933 174138255 /nfs/dbraw/zinc/13/82/55/174138255.db2.gz SHQZJHBOZNBBDB-MRXNPFEDSA-N 0 3 265.360 3.456 1 0 CGAFHN c1ccc2c(c1)nc1cc[nH]c(NC[C@H]3CCCO3)c2-1 ZINC000040976372 174444462 /nfs/dbraw/zinc/44/44/62/174444462.db2.gz SIACUPBPVYEACQ-LLVKDONJSA-N 0 3 267.332 3.307 1 0 CGAFHN CN1C[C@@H]2CCCC[C@]2(c2ccc(F)c(F)c2)C1 ZINC000072142446 176323765 /nfs/dbraw/zinc/32/37/65/176323765.db2.gz KEIRMFURGIUOGY-SWLSCSKDSA-N 0 3 251.320 3.338 1 0 CGAFHN COc1ccc(C2=[N+]([O-])c3cc(Cl)ccc3C2=O)cc1 ZINC000045254369 175336695 /nfs/dbraw/zinc/33/66/95/175336695.db2.gz JADLJVBENCZADA-UHFFFAOYSA-N 0 3 287.702 3.176 1 0 CGAFHN COc1ccc(C2=C([O-])c3ccc(Cl)cc3[N+]2=O)cc1 ZINC000045254369 175336696 /nfs/dbraw/zinc/33/66/96/175336696.db2.gz JADLJVBENCZADA-UHFFFAOYSA-N 0 3 287.702 3.176 1 0 CGAFHN C[C@H]1C[C@H]2Cc3ncccc3[C@@]3(C1)[C@@H]2CCCN3C ZINC000014583534 560222352 /nfs/dbraw/zinc/22/23/52/560222352.db2.gz ACTWVCSRWJSTOF-SZOQZIPDSA-N 0 3 256.393 3.221 1 0 biogenic,in-vitro CGAFHN C[C@H](NC1CCCC1)C(=O)c1cccc(Cl)c1 ZINC000045245113 175336374 /nfs/dbraw/zinc/33/63/74/175336374.db2.gz RPHSTODYKZLNFU-JTQLQIEISA-N 0 3 251.757 3.443 1 0 in-vivo CGAFHN O=C1c2cc(Cl)ccc2OCC[C@H]1CN1CCCCC1 ZINC000062708091 527120848 /nfs/dbraw/zinc/12/08/48/527120848.db2.gz NVEFWFKDNGAUAH-LBPRGKRZSA-N 0 3 293.794 3.407 1 0 CGAFHN c1coc(CN2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640649 581092279 /nfs/dbraw/zinc/09/22/79/581092279.db2.gz FLZNZODFDWZMJE-OAHLLOKOSA-N 0 3 296.374 3.232 1 0 CGAFHN O=C(c1ccc(F)cc1)[C@H]1CCN2CCCC[C@@H]2C1 ZINC000006092744 170175839 /nfs/dbraw/zinc/17/58/39/170175839.db2.gz SNUWKAZFIKLPCA-DZGCQCFKSA-N 0 3 261.340 3.273 1 0 CGAFHN C[C@@H]1CCCCN1CCOc1ccc2ccc(=O)oc2c1 ZINC000071295944 176112024 /nfs/dbraw/zinc/11/20/24/176112024.db2.gz VTZZJCPBRFDCIZ-CYBMUJFWSA-N 0 3 287.359 3.046 1 0 CGAFHN [O-]c1ccc(C[NH2+]C2Cc3ccccc3C2)c2cccnc12 ZINC000095564758 185010392 /nfs/dbraw/zinc/01/03/92/185010392.db2.gz HJHRLMJVQSHPKH-UHFFFAOYSA-N 0 3 290.366 3.197 1 0 CGAFHN COc1cccc(-c2cccc([C@@]3(C)NC(=N)CCO3)c2)c1 ZINC000096906013 185127640 /nfs/dbraw/zinc/12/76/40/185127640.db2.gz KQMBMKYLPGWKDZ-SFHVURJKSA-N 0 3 296.370 3.312 1 0 CGAFHN CCSC1=NC(C)C(=O)N1c1cc(Cl)ccc1C ZINC000040374258 174249379 /nfs/dbraw/zinc/24/93/79/174249379.db2.gz AORNBGONSDRVQE-SECBINFHSA-N 0 3 282.796 3.493 1 0 CGAFHN CN(CCc1ccccc1)C12C[C@H]3CC(C[C@H](C3)C1)O2 ZINC000040394496 174252678 /nfs/dbraw/zinc/25/26/78/174252678.db2.gz ABEFXLNBLGBRHY-OQSMONGASA-N 0 3 271.404 3.466 1 0 CGAFHN Cc1cc2c(s1)CN(C)C[C@@H]2c1ccc(O)cc1 ZINC000038157554 174134672 /nfs/dbraw/zinc/13/46/72/174134672.db2.gz WYVRMOFIAKWKNH-CQSZACIVSA-N 0 3 259.374 3.339 1 0 CGAFHN c1cc(CN2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)co1 ZINC000028640654 581092320 /nfs/dbraw/zinc/09/23/20/581092320.db2.gz BHBLZTDQIBBULS-MRXNPFEDSA-N 0 3 296.374 3.232 1 0 CGAFHN COc1cccc(-c2nc(CN[C@H](C)C(C)C)co2)c1 ZINC000072182169 176335255 /nfs/dbraw/zinc/33/52/55/176335255.db2.gz SPGZNGCZHUIXGB-GFCCVEGCSA-N 0 3 274.364 3.484 1 0 CGAFHN O=C1c2cc(Cl)ccc2OCC[C@@H]1CN1CCCCC1 ZINC000062708093 527121398 /nfs/dbraw/zinc/12/13/98/527121398.db2.gz NVEFWFKDNGAUAH-GFCCVEGCSA-N 0 3 293.794 3.407 1 0 CGAFHN CN(C)CCOc1ccc(/C=C/c2ccccc2)nc1 ZINC000040567038 174337922 /nfs/dbraw/zinc/33/79/22/174337922.db2.gz LZUSKESRULUBKF-CMDGGOBGSA-N 0 3 268.360 3.192 1 0 CGAFHN COc1ccc2c(c1)C(=O)C(c1cccc(Cl)c1)=[N+]2[O-] ZINC000045257697 175336667 /nfs/dbraw/zinc/33/66/67/175336667.db2.gz KTDFSYCAHNNRAI-UHFFFAOYSA-N 0 3 287.702 3.176 1 0 CGAFHN COc1ccc2c(c1)C([O-])=C(c1cccc(Cl)c1)[N+]2=O ZINC000045257697 175336668 /nfs/dbraw/zinc/33/66/68/175336668.db2.gz KTDFSYCAHNNRAI-UHFFFAOYSA-N 0 3 287.702 3.176 1 0 CGAFHN c1cc(CN2CCC[C@H](Nc3ccc4n[nH]cc4c3)C2)co1 ZINC000028640657 581092450 /nfs/dbraw/zinc/09/24/50/581092450.db2.gz BHBLZTDQIBBULS-INIZCTEOSA-N 0 3 296.374 3.232 1 0 CGAFHN Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1 ZINC000095921097 185031626 /nfs/dbraw/zinc/03/16/26/185031626.db2.gz UWCJUMUVUHRQQV-UHFFFAOYSA-N 0 3 284.407 3.213 1 0 in-vitro CGAFHN Cc1cccc(C)c1O[C@@H](C)C1=N[C@@H]2CCCC[C@@H]2N1 ZINC000027719575 171529982 /nfs/dbraw/zinc/52/99/82/171529982.db2.gz AUSNNENKDIZPPX-SOUVJXGZSA-N 0 3 272.392 3.384 1 0 CGAFHN CCCC[C@@H](CC)[C@H]1OC[C@@H](CN2CCCCC2)O1 ZINC000013142070 276239811 /nfs/dbraw/zinc/23/98/11/276239811.db2.gz ZPDBNCKBKRZZEB-OAGGEKHMSA-N 0 3 269.429 3.430 1 0 CGAFHN CN(C)C[C@H]1NC[C@H](c2ccccc2)c2ccccc21 ZINC000025964915 171468394 /nfs/dbraw/zinc/46/83/94/171468394.db2.gz KEUSBNOLUMCSQJ-QZTJIDSGSA-N 0 3 266.388 3.024 1 0 CGAFHN COc1ccc([C@@H]2CN(C)Cc3sccc32)cc1OC ZINC000038157576 174135231 /nfs/dbraw/zinc/13/52/31/174135231.db2.gz ATXNYGFVEXTBIG-ZDUSSCGKSA-N 0 3 289.400 3.343 1 0 CGAFHN CCN1CCc2ccccc2Cc2ccc(O)cc2CC1 ZINC000040380176 174250153 /nfs/dbraw/zinc/25/01/53/174250153.db2.gz JRBGFUMWOKMSLK-UHFFFAOYSA-N 0 3 281.399 3.404 1 0 CGAFHN 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COc1ccc2c(c1)Nc1ccc(Cl)cc1[C@H]2N ZINC000045190004 175326360 /nfs/dbraw/zinc/32/63/60/175326360.db2.gz VFBKSTUCJXRIKQ-AWEZNQCLSA-N 0 3 260.724 3.454 1 0 CGAFHN CO[C@H]1CCN(Cc2ccoc2)[C@@H]1Cc1ccccc1 ZINC000299842465 333187754 /nfs/dbraw/zinc/18/77/54/333187754.db2.gz GSDHSKMHFDOCJZ-SJORKVTESA-N 0 3 271.360 3.112 1 0 CGAFHN COc1ccc(C[C@@H]2c3ccc(OC)cc3CCN2C)cc1 ZINC000033832734 560088257 /nfs/dbraw/zinc/08/82/57/560088257.db2.gz HHYXHNSYWAYIPS-LJQANCHMSA-N 0 3 297.398 3.476 1 0 biogenic,in-vitro CGAFHN C[C@@H](O)CN1C[C@H]2c3ccccc3Nc3ccccc3[C@H]2C1 ZINC000095585271 185012959 /nfs/dbraw/zinc/01/29/59/185012959.db2.gz YYQAYXMWMPNPOG-XYPHTWIQSA-N 0 3 294.398 3.307 1 0 CGAFHN CCCC(=O)N(c1ccccc1)[C@@H]1CCC[C@@H]1N(C)C ZINC000028242517 171553173 /nfs/dbraw/zinc/55/31/73/171553173.db2.gz WXUYDVKXRRSZAF-JKSUJKDBSA-N 0 3 274.408 3.302 1 0 CGAFHN COc1cccc(-c2nc(CN[C@@H](C)C(C)C)co2)c1 ZINC000072182170 176335009 /nfs/dbraw/zinc/33/50/09/176335009.db2.gz SPGZNGCZHUIXGB-LBPRGKRZSA-N 0 3 274.364 3.484 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