smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCCS(=O)(=O)N1CC[C@H](N(C)Cc2ccccc2)C1 ZINC000095420584 185360188 /nfs/dbraw/zinc/36/01/88/185360188.db2.gz QJKHOQNNZRGDJQ-INIZCTEOSA-N 0 1 308.447 2.099 50 30 DEEAMN C[C@@H]1CN(C[C@H]2CCCN2c2cccc(C#N)n2)C[C@@H](C)O1 ZINC000225332928 539729727 /nfs/dbraw/zinc/72/97/27/539729727.db2.gz DHFAZFHWOHMOOW-IIAWOOMASA-N 0 1 300.406 2.031 50 30 DEEAMN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1)c1ccccc1 ZINC000006493982 181345650 /nfs/dbraw/zinc/34/56/50/181345650.db2.gz IITRNMXKBVEHDJ-INIZCTEOSA-N 0 1 323.348 2.257 50 30 DEEAMN Cc1cc(C2N=NC(=S)N2N=Cc2ccccc2F)[nH]n1 ZINC000006786033 181388414 /nfs/dbraw/zinc/38/84/14/181388414.db2.gz HIAWBHRDWHFMLC-VIZOYTHASA-N 0 1 302.338 2.287 50 30 DEEAMN COc1c2c(cc3c1[C@@H](CC(=O)CC(C)=O)N(C)CC3)OCO2 ZINC000003984249 286188469 /nfs/dbraw/zinc/18/84/69/286188469.db2.gz OYQPPLXHBJXIDH-MVXISAMASA-N 0 1 319.357 2.374 50 30 biogenic DEEAMN COc1c2c(cc3c1[C@@H](CC(O)=CC(C)=O)N(C)CC3)OCO2 ZINC000003984249 286188473 /nfs/dbraw/zinc/18/84/73/286188473.db2.gz OYQPPLXHBJXIDH-MVXISAMASA-N 0 1 319.357 2.374 50 30 biogenic DEEAMN C=CCN(CC=C)C(=O)c1ccc2c(c1)[nH]c(=S)n(C)c2=O ZINC000102903485 424848118 /nfs/dbraw/zinc/84/81/18/424848118.db2.gz UXLGGJQYVHITMF-UHFFFAOYSA-N 0 1 315.398 2.036 50 30 DEEAMN C[C@@H]1C2=C(C[C@H](c3cccs3)CC2=O)Nc2nc(N)nn21 ZINC000018197847 274281898 /nfs/dbraw/zinc/28/18/98/274281898.db2.gz HBNCTPAQPJPAGQ-SFYZADRCSA-N 0 1 301.375 2.309 50 30 DEEAMN CN1CCC(C#N)(NC(=O)CCSc2ccccc2F)CC1 ZINC000078603850 523747691 /nfs/dbraw/zinc/74/76/91/523747691.db2.gz PLAIFRDGFHLDRG-UHFFFAOYSA-N 0 1 321.421 2.412 50 30 DEEAMN N#Cc1cccc(C2(NC(=O)[C@H]3CCc4[nH]cnc4C3)CC2)c1 ZINC000408522680 534803599 /nfs/dbraw/zinc/80/35/99/534803599.db2.gz LLNUJOIMKFVXNS-ZDUSSCGKSA-N 0 1 306.369 2.192 50 30 DEEAMN COC(=O)CCN(CC(=O)Nc1sccc1C#N)CC(C)C ZINC000058299349 184102625 /nfs/dbraw/zinc/10/26/25/184102625.db2.gz CIGFPEJLFPPVDS-UHFFFAOYSA-N 0 1 323.418 2.079 50 30 DEEAMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000007056463 401736498 /nfs/dbraw/zinc/73/64/98/401736498.db2.gz RQQZJEQIRQXINU-UHFFFAOYSA-N 0 1 318.354 2.376 50 30 DEEAMN Cc1ccc(C(=O)C(C#N)c2nnnn2-c2ccccc2)cc1 ZINC000016291745 401818665 /nfs/dbraw/zinc/81/86/65/401818665.db2.gz AQROZNLHZCPVIO-HNNXBMFYSA-N 0 1 303.325 2.461 50 30 DEEAMN COc1ccc(C(=O)C2C(=O)C(=O)N[C@H]2c2ccccc2)cc1 ZINC000104099544 402197712 /nfs/dbraw/zinc/19/77/12/402197712.db2.gz CEBABCSYUXMCPJ-IDTYTIONSA-N 0 1 309.321 2.405 50 30 DEEAMN C[C@@H]1C[C@H]1NC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000071803228 402279617 /nfs/dbraw/zinc/27/96/17/402279617.db2.gz RALBTDQQFCNNTO-RHSMWYFYSA-N 0 1 312.417 2.184 50 30 DEEAMN CCN(CC)C(=O)[C@@H]1CCCN(Cc2cc(C#N)ccn2)C1 ZINC000299781189 403573321 /nfs/dbraw/zinc/57/33/21/403573321.db2.gz CKJJLEDKNYDDCA-OAHLLOKOSA-N 0 1 300.406 2.034 50 30 DEEAMN N#Cc1ccc(CNC(=O)c2c[nH]c3ccccc3c2=O)c(F)c1 ZINC000075584301 355094814 /nfs/dbraw/zinc/09/48/14/355094814.db2.gz SMZZNIFSFWZUJJ-UHFFFAOYSA-N 0 1 321.311 2.469 50 30 DEEAMN C=CCC1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)NC1=O ZINC000005456753 181245844 /nfs/dbraw/zinc/24/58/44/181245844.db2.gz YXLDLEMZZPAZDT-KYJZABPNSA-N 0 1 304.331 2.092 50 30 DEEAMN N#Cc1ccccc1N1CCCN(Cc2n[nH]c(C3CC3)n2)CC1 ZINC000180416967 199156891 /nfs/dbraw/zinc/15/68/91/199156891.db2.gz JFBBZGGKQWLFDL-UHFFFAOYSA-N 0 1 322.416 2.266 50 30 DEEAMN CCCNC(=O)NC(=O)CN(Cc1ccc(C#N)cc1)C(C)C ZINC000058355870 184107694 /nfs/dbraw/zinc/10/76/94/184107694.db2.gz PKSJGPKWLFDTMJ-UHFFFAOYSA-N 0 1 316.405 2.004 50 30 DEEAMN N#Cc1cccc(CN2CC=C(c3cnn(CCO)c3)CC2)c1 ZINC000065434778 184344684 /nfs/dbraw/zinc/34/46/84/184344684.db2.gz IVOZDEHVAZWSDY-UHFFFAOYSA-N 0 1 308.385 2.036 50 30 DEEAMN CCC[N@H+]1CCC[C@@H]1C(=O)N[C@@H]1CN(c2ccc(F)cc2)C1=O ZINC000329870475 404477522 /nfs/dbraw/zinc/47/75/22/404477522.db2.gz BQOYQEYTVFTCRL-HUUCEWRRSA-N 0 1 319.380 2.372 50 30 DEEAMN CCCN1CCC[C@@H]1C(=O)N[C@@H]1CN(c2ccc(F)cc2)C1=O ZINC000329870475 404477527 /nfs/dbraw/zinc/47/75/27/404477527.db2.gz BQOYQEYTVFTCRL-HUUCEWRRSA-N 0 1 319.380 2.372 50 30 DEEAMN COc1cc(C=Nn2c(C(F)(F)F)n[nH]c2=S)ccc1O ZINC000002808635 401719163 /nfs/dbraw/zinc/71/91/63/401719163.db2.gz RAWULKKBDDXCMJ-PJQLUOCWSA-N 0 1 318.280 2.182 50 30 DEEAMN CN(C)CC#CCNC(=O)C(c1ccccc1)c1ccccc1 ZINC000075164314 401753310 /nfs/dbraw/zinc/75/33/10/401753310.db2.gz LSCDRJYDESIGCG-UHFFFAOYSA-N 0 1 306.409 2.500 50 30 DEEAMN NNC=C(N=Nc1ccc(Cl)cc1)C(=O)c1ccncc1 ZINC000008781983 401756841 /nfs/dbraw/zinc/75/68/41/401756841.db2.gz GGRBRJZEMKZIOV-SEJKWVFYSA-N 0 1 301.737 2.330 50 30 DEEAMN N#Cc1ccc(F)cc1CN1CCC[C@@H](CN2CCOCC2)C1 ZINC000160367316 402342504 /nfs/dbraw/zinc/34/25/04/402342504.db2.gz HOVGSJFOLAPMEA-HNNXBMFYSA-N 0 1 317.408 2.242 50 30 DEEAMN C=CCC1SC(=NN=Cc2ccc(N(C)C)cc2)NC1=O ZINC000252641137 402659689 /nfs/dbraw/zinc/65/96/89/402659689.db2.gz ZAILFKFWNRWEBU-CYBMUJFWSA-N 0 1 302.403 2.250 50 30 DEEAMN Cc1n[nH]c(C)c1CCN1CCN(c2ccccc2C#N)CC1 ZINC000299784864 403574425 /nfs/dbraw/zinc/57/44/25/403574425.db2.gz JUPYUTJYNCTCSP-UHFFFAOYSA-N 0 1 309.417 2.263 50 30 DEEAMN C[C@@H](O)c1nc2ccc(NC(=O)c3cc(C#N)cn3C)cc2[nH]1 ZINC000952872362 792790629 /nfs/dbraw/zinc/79/06/29/792790629.db2.gz MKCHVNBZIZJFBO-SECBINFHSA-N 0 1 309.329 2.079 50 30 DEEAMN N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1 ZINC000004164209 181080017 /nfs/dbraw/zinc/08/00/17/181080017.db2.gz YYTNTCHZIPXYQM-CYBMUJFWSA-N 0 1 321.384 2.116 50 30 DEEAMN Cc1cc(C#N)c(N(C)CCCCN2CCOCC2)nc1C ZINC000670470041 540938133 /nfs/dbraw/zinc/93/81/33/540938133.db2.gz UQYCDCHMKGRXNE-UHFFFAOYSA-N 0 1 302.422 2.119 50 30 DEEAMN N#Cc1sc2nc3ccccc3n2c1/N=C/N1CCOCC1 ZINC000000154506 401688802 /nfs/dbraw/zinc/68/88/02/401688802.db2.gz BLCLLTSAPBTPHF-LICLKQGHSA-N 0 1 311.370 2.413 50 30 DEEAMN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(C#N)c2)c1 ZINC000000172732 401689188 /nfs/dbraw/zinc/68/91/88/401689188.db2.gz NTCWPYRCHXGUQW-UHFFFAOYSA-N 0 1 318.354 2.376 50 30 DEEAMN OCCN(CC#CCn1c2ccccc2c2ccccc21)CCO ZINC000002250596 401713045 /nfs/dbraw/zinc/71/30/45/401713045.db2.gz LWDTUJMKPIIVAQ-UHFFFAOYSA-N 0 1 322.408 2.085 50 30 DEEAMN O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2ccccn2)n[nH]1 ZINC000050173001 402026008 /nfs/dbraw/zinc/02/60/08/402026008.db2.gz JZQULVRSLWUXPH-UHFFFAOYSA-N 0 1 323.312 2.426 50 30 DEEAMN C[C@H]([NH3+])c1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000095972605 402039210 /nfs/dbraw/zinc/03/92/10/402039210.db2.gz WAHKIDDYWOIDHZ-NSHDSACASA-N 0 1 301.371 2.379 50 30 DEEAMN N#Cc1cccc(S(=O)(=O)CCN2C[C@@H]3CC=CC[C@H]3C2)c1 ZINC000095973834 402039866 /nfs/dbraw/zinc/03/98/66/402039866.db2.gz OCGJVZHNFXRLPU-HOTGVXAUSA-N 0 1 316.426 2.230 50 30 DEEAMN Cn1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)cc1C#N ZINC000071775984 402277520 /nfs/dbraw/zinc/27/75/20/402277520.db2.gz GZCMGIIREALSFG-XHDPSFHLSA-N 0 1 318.384 2.104 50 30 DEEAMN N#CC1(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)CCCC1 ZINC000071858728 402289658 /nfs/dbraw/zinc/28/96/58/402289658.db2.gz YXIHBVFMSYBYEI-UHFFFAOYSA-N 0 1 313.336 2.311 50 30 DEEAMN N#CC1(C(=O)NCc2n[nH]c(-c3ccc(F)cc3)n2)CCCC1 ZINC000071858728 402289662 /nfs/dbraw/zinc/28/96/62/402289662.db2.gz YXIHBVFMSYBYEI-UHFFFAOYSA-N 0 1 313.336 2.311 50 30 DEEAMN COc1ccc(-c2cc(C(=O)N3CCC[C@H](C#N)C3)n[nH]2)cc1 ZINC000091625887 523093275 /nfs/dbraw/zinc/09/32/75/523093275.db2.gz CDQSUAXVLAUUPS-GFCCVEGCSA-N 0 1 310.357 2.461 50 30 DEEAMN C[C@H](O)c1nc2ccc(NC(=O)c3cc(C#N)cn3C)cc2[nH]1 ZINC000952872363 792791136 /nfs/dbraw/zinc/79/11/36/792791136.db2.gz MKCHVNBZIZJFBO-VIFPVBQESA-N 0 1 309.329 2.079 50 30 DEEAMN CC(C)[C@](C)(C#N)NC(=O)CSc1nc(C(C)(C)C)n[nH]1 ZINC000012256666 181744502 /nfs/dbraw/zinc/74/45/02/181744502.db2.gz WPMSOPWMRZANNP-AWEZNQCLSA-N 0 1 309.439 2.249 50 30 DEEAMN COc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1OC ZINC000016129716 182035007 /nfs/dbraw/zinc/03/50/07/182035007.db2.gz DLDXWPTYYOBIPM-UHFFFAOYSA-N 0 1 318.354 2.376 50 30 DEEAMN C=CCn1c([O-])c(C[N@@H+]2CCC[C@@H](C)C2)c(C)c(C#N)c1=O ZINC000019973710 182172354 /nfs/dbraw/zinc/17/23/54/182172354.db2.gz BQZOXFHOUBQPPD-GFCCVEGCSA-N 0 1 301.390 2.152 50 30 DEEAMN FC(F)(F)c1n[nH]c(=S)n1N=Cc1ccc2c(c1)OCO2 ZINC000001102058 401704502 /nfs/dbraw/zinc/70/45/02/401704502.db2.gz VRIZOIYQTWHPGZ-SYZQJQIISA-N 0 1 316.264 2.197 50 30 DEEAMN CN1CCO[C@@H]2CN(c3ccc(C(F)(F)F)c(C#N)c3)C[C@@H]21 ZINC000095944345 402035822 /nfs/dbraw/zinc/03/58/22/402035822.db2.gz GIXIBSFKMZFZIC-UONOGXRCSA-N 0 1 311.307 2.096 50 30 DEEAMN CC[N@@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)c1ccccc1F ZINC000097164006 402113432 /nfs/dbraw/zinc/11/34/32/402113432.db2.gz AJDHFLKMVGSYKE-LBPRGKRZSA-N 0 1 314.382 2.345 50 30 DEEAMN CC[N@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)c1ccccc1F ZINC000097164006 402113433 /nfs/dbraw/zinc/11/34/33/402113433.db2.gz AJDHFLKMVGSYKE-LBPRGKRZSA-N 0 1 314.382 2.345 50 30 DEEAMN Cc1ccccc1[C@@H]1CCN(CC(=O)N(CCC#N)CCC#N)C1 ZINC000069489104 402226383 /nfs/dbraw/zinc/22/63/83/402226383.db2.gz OFVKEXNXQGMPJT-QGZVFWFLSA-N 0 1 324.428 2.440 50 30 DEEAMN CC(=O)c1cccc(O[C@H](C)C(=O)C(C#N)C(=O)NC2CC2)c1 ZINC000103770094 424848434 /nfs/dbraw/zinc/84/84/34/424848434.db2.gz ZYCXAMKSSDNBLM-IAQYHMDHSA-N 0 1 314.341 2.484 50 30 DEEAMN CN1CCO[C@@H]2CN(c3cc(C#N)ccc3C(F)(F)F)C[C@@H]21 ZINC000127200270 277124445 /nfs/dbraw/zinc/12/44/45/277124445.db2.gz XCGKGLAZVWNBLB-UONOGXRCSA-N 0 1 311.307 2.096 50 30 DEEAMN CC(C)c1n[nH]c(NC(=O)CNC(=O)C=Cc2ccccc2)n1 ZINC000058329920 519857685 /nfs/dbraw/zinc/85/76/85/519857685.db2.gz BJFJVIAIJBQKKN-CMDGGOBGSA-N 0 1 313.361 2.346 50 30 DEEAMN CC(C)c1nc(NC(=O)CNC(=O)C=Cc2ccccc2)n[nH]1 ZINC000058329920 519857687 /nfs/dbraw/zinc/85/76/87/519857687.db2.gz BJFJVIAIJBQKKN-CMDGGOBGSA-N 0 1 313.361 2.346 50 30 DEEAMN N#Cc1cccc(C2(NC(=O)[C@@H]3CCc4[nH]cnc4C3)CC2)c1 ZINC000408522679 534803427 /nfs/dbraw/zinc/80/34/27/534803427.db2.gz LLNUJOIMKFVXNS-CYBMUJFWSA-N 0 1 306.369 2.192 50 30 DEEAMN CN(Cc1nnc[nH]1)C(=O)NCC12CC3CC(CC(C3)C1)C2 ZINC000328590493 539908846 /nfs/dbraw/zinc/90/88/46/539908846.db2.gz VANNJGXQOYIGPT-UHFFFAOYSA-N 0 1 303.410 2.367 50 30 DEEAMN C=CCOC(=O)C1C(C)=NC(=O)N[C@H]1c1cccc(OCC)c1 ZINC000004113693 181075335 /nfs/dbraw/zinc/07/53/35/181075335.db2.gz MPZOVNZIZWMXDQ-HNNXBMFYSA-N 0 1 316.357 2.442 50 30 DEEAMN C=CC[C@@]1(CO)CCCN(CC(=O)NCc2ccccc2F)C1 ZINC000091547423 193071479 /nfs/dbraw/zinc/07/14/79/193071479.db2.gz HEZUVYIGCHMAQE-GOSISDBHSA-N 0 1 320.408 2.093 50 30 DEEAMN N#Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000000074854 401687816 /nfs/dbraw/zinc/68/78/16/401687816.db2.gz CPCBERZKTKCYGR-UHFFFAOYSA-N 0 1 316.338 2.130 50 30 DEEAMN C[C@@H](CC(=O)Nc1cc(C#N)ccc1O)NC(=O)c1ccccc1 ZINC000072311691 401709441 /nfs/dbraw/zinc/70/94/41/401709441.db2.gz XVRFTAGGARARQD-LBPRGKRZSA-N 0 1 323.352 2.411 50 30 DEEAMN COc1cc(OC)nc(Oc2cc(/C=N/O)ccc2OC)n1 ZINC000100335351 402140829 /nfs/dbraw/zinc/14/08/29/402140829.db2.gz DFIQHTUXBJRBBU-OVCLIPMQSA-N 0 1 305.290 2.103 50 30 DEEAMN CC(C)NC(=O)NC[C@H]1CCCN(Cc2ccccc2C#N)C1 ZINC000067956229 402180665 /nfs/dbraw/zinc/18/06/65/402180665.db2.gz ADCZGDFUKILONO-OAHLLOKOSA-N 0 1 314.433 2.478 50 30 DEEAMN C=CCC1SC(=NN=Cc2cccc([N+](=O)[O-])c2)NC1=O ZINC000252640843 402659782 /nfs/dbraw/zinc/65/97/82/402659782.db2.gz YXLDLEMZZPAZDT-NSHDSACASA-N 0 1 304.331 2.092 50 30 DEEAMN N#Cc1cccc(NCC2(N3CCOCC3)CCCCC2)n1 ZINC000301271800 403608796 /nfs/dbraw/zinc/60/87/96/403608796.db2.gz KIWSBQAAMNVDHT-UHFFFAOYSA-N 0 1 300.406 2.400 50 30 DEEAMN CC(=O)c1cccc(O[C@H](C)C(=O)C(C#N)C(=O)NC2CC2)c1 ZINC000103770100 424848537 /nfs/dbraw/zinc/84/85/37/424848537.db2.gz ZYCXAMKSSDNBLM-ABAIWWIYSA-N 0 1 314.341 2.484 50 30 DEEAMN Cc1cc(C[C@H](C)NC(=O)Nc2nn(C(C)C)cc2C#N)n[nH]1 ZINC000119977611 424853272 /nfs/dbraw/zinc/85/32/72/424853272.db2.gz PVFFQKOKFQZEAG-JTQLQIEISA-N 0 1 315.381 2.120 50 30 DEEAMN N#Cc1ccc(CS(=O)(=O)Nc2n[nH]c3ccccc32)cc1 ZINC000095393827 185352206 /nfs/dbraw/zinc/35/22/06/185352206.db2.gz AZKQMWBPXXRULW-UHFFFAOYSA-N 0 1 312.354 2.376 50 30 DEEAMN 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