smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NCc1cccc(C#N)c1)C(=O)N1CCCCC1 ZINC000037749370 361928360 /nfs/dbraw/zinc/92/83/60/361928360.db2.gz IFVQXUUQPAELSF-ZDUSSCGKSA-N 0 1 271.364 2.049 50 30 CEEAMN CC(C)[C@@H]1C[N@@H+](Cc2ccccc2C#N)C[C@H]1C(=O)[O-] ZINC000091859401 180275444 /nfs/dbraw/zinc/27/54/44/180275444.db2.gz ZYODYPGBKDBTMC-LSDHHAIUSA-N 0 1 272.348 2.347 50 30 CEEAMN C#CCN(Cc1cnc2nc(C)cc(C)n12)CC1CC1 ZINC000092099381 539818312 /nfs/dbraw/zinc/81/83/12/539818312.db2.gz MQMRLAFKGZSFOL-UHFFFAOYSA-N 0 1 268.364 2.191 50 30 CEEAMN Cc1nnc(NC(=O)[C@H](C)N2CCc3ccccc3C2)[nH]1 ZINC000075142316 363444358 /nfs/dbraw/zinc/44/43/58/363444358.db2.gz CLNSOTJGPQFVNG-JTQLQIEISA-N 0 1 285.351 2.148 50 30 CEEAMN Oc1ccc(Br)cc1C=Nc1nnc[nH]1 ZINC000000039775 361120395 /nfs/dbraw/zinc/12/03/95/361120395.db2.gz DYFZFYNIGDYWDR-NYYWCZLTSA-N 0 1 267.086 2.023 50 30 CEEAMN C=C(C)C[C@H](C)C(=O)Nc1cc(-c2nccn2C)n[nH]1 ZINC000186441793 368975358 /nfs/dbraw/zinc/97/53/58/368975358.db2.gz NFOWUPUUQLXEMK-JTQLQIEISA-N 0 1 273.340 2.351 50 30 CEEAMN [O-]C(=[NH+][C@H]1CCn2ccnc2C1)N1CCc2ccccc2C1 ZINC000330196641 377066673 /nfs/dbraw/zinc/06/66/73/377066673.db2.gz QPLVHGKRJKXNII-HNNXBMFYSA-N 0 1 296.374 2.170 50 30 CEEAMN C=CCn1cc(CN[C@@H](CC)c2cnn(C)c2)c(C)n1 ZINC000055071692 394561122 /nfs/dbraw/zinc/56/11/22/394561122.db2.gz HICFTMCYZDGEFX-HNNXBMFYSA-N 0 1 273.384 2.352 50 30 CEEAMN COC(=O)c1[nH]c2ccc(C)cc2c1/N=C/N(C)C ZINC000100152124 394702880 /nfs/dbraw/zinc/70/28/80/394702880.db2.gz OLTADUJDNGJVKR-OVCLIPMQSA-N 0 1 259.309 2.484 50 30 CEEAMN C[C@H]1CCCCN1CC(=O)Nc1ccc(C#N)cc1 ZINC000003583694 169899775 /nfs/dbraw/zinc/89/97/75/169899775.db2.gz GVNNEZPEIXRXFP-LBPRGKRZSA-N 0 1 257.337 2.371 50 30 CEEAMN Clc1cccc(C=NNc2ncnc3nc[nH]c32)c1 ZINC000004106457 169932291 /nfs/dbraw/zinc/93/22/91/169932291.db2.gz JTQHHKNRUSVXPA-BLLMUTORSA-N 0 1 272.699 2.452 50 30 CEEAMN C[C@@](C#N)(NC(=O)CN1CC[C@H](c2ccccc2)C1)C1CC1 ZINC000069655656 260262394 /nfs/dbraw/zinc/26/23/94/260262394.db2.gz MMVDZPGYUYUCOQ-YJBOKZPZSA-N 0 1 297.402 2.284 50 30 CEEAMN CC#CCCCCN1CCN(C(=O)c2ccncc2)CC1 ZINC000095945457 185037927 /nfs/dbraw/zinc/03/79/27/185037927.db2.gz VYGYQXSFFWOIPQ-UHFFFAOYSA-N 0 1 285.391 2.033 50 30 CEEAMN C=CCN1C(=O)NC(=O)C(=Cc2ccc(C)o2)C1=O ZINC000033352130 361777893 /nfs/dbraw/zinc/77/78/93/361777893.db2.gz UERQJZYKYZWSAT-JXMROGBWSA-N 0 1 260.249 2.076 50 30 CEEAMN N#Cc1cccc(CN2CCCC[C@@H]2c2nnc[nH]2)c1 ZINC000121814351 365618784 /nfs/dbraw/zinc/61/87/84/365618784.db2.gz GDMIKVBOCBNWAE-CQSZACIVSA-N 0 1 267.336 2.404 50 30 CEEAMN Cc1nnc(SCCC(=O)Nc2cccc(C#N)c2)[nH]1 ZINC000041064628 362016694 /nfs/dbraw/zinc/01/66/94/362016694.db2.gz RMXZVOQGTVPARB-UHFFFAOYSA-N 0 1 287.348 2.106 50 30 CEEAMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1cccc(F)c1 ZINC000008300009 343362387 /nfs/dbraw/zinc/36/23/87/343362387.db2.gz KNPFQVHPYVIOCE-HEHGZKQESA-N 0 1 288.366 2.452 50 30 biogenic,in-vitro CEEAMN C=C(C)CN1CCC([NH2+][C@@H](C)c2ccnc(C)n2)CC1 ZINC000170615985 344486834 /nfs/dbraw/zinc/48/68/34/344486834.db2.gz SRSCTRMKUUNPQF-ZDUSSCGKSA-N 0 1 274.412 2.476 50 30 CEEAMN C[C@H]1SC(NN=CCCc2ccccc2)=NC1=O ZINC000004405195 539392577 /nfs/dbraw/zinc/39/25/77/539392577.db2.gz XOKWSQFALMFREQ-GMROUXNLSA-N 0 1 261.350 2.213 50 30 CEEAMN Cc1sc(NN=CCCc2ccccc2)nc1O ZINC000004405195 539392580 /nfs/dbraw/zinc/39/25/80/539392580.db2.gz XOKWSQFALMFREQ-GMROUXNLSA-N 0 1 261.350 2.213 50 30 CEEAMN Cc1ncc(C(=O)C(C#N)c2cc(C)nc(C)n2)s1 ZINC000065530836 362832012 /nfs/dbraw/zinc/83/20/12/362832012.db2.gz BLQVOANZXFCSTH-SNVBAGLBSA-N 0 1 272.333 2.348 50 30 CEEAMN Cc1ncc(C(=O)[C@H](C#N)c2cc(C)nc(C)n2)s1 ZINC000065530836 362832015 /nfs/dbraw/zinc/83/20/15/362832015.db2.gz BLQVOANZXFCSTH-SNVBAGLBSA-N 0 1 272.333 2.348 50 30 CEEAMN O=C(c1ccccc1)C1C(=O)C(=O)N[C@H]1c1ccccc1 ZINC000102801680 185792648 /nfs/dbraw/zinc/79/26/48/185792648.db2.gz BITSMZYGIYDZCB-MRPLLJTBSA-N 0 1 279.295 2.396 50 30 CEEAMN C=CC[C@@]1(CO)CCCN(C(=O)c2cc(C(C)C)[nH]n2)C1 ZINC000091725987 180241537 /nfs/dbraw/zinc/24/15/37/180241537.db2.gz UBYTURMCXVMLSP-MRXNPFEDSA-N 0 1 291.395 2.324 50 30 CEEAMN O=C(C[n+]1csc2ccccc21)c1ccc([O-])c(O)c1 ZINC000001685916 361217250 /nfs/dbraw/zinc/21/72/50/361217250.db2.gz GQUHOIACQXLOJP-UHFFFAOYSA-O 0 1 286.332 2.483 50 30 CEEAMN C[C@@H](CCc1cccc(F)c1)N1CCN(CC#N)CC1 ZINC000097084356 364443904 /nfs/dbraw/zinc/44/39/04/364443904.db2.gz LDMVAPQOKYSEJI-AWEZNQCLSA-N 0 1 275.371 2.288 50 30 CEEAMN Cc1nnc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])[nH]1 ZINC000097299782 364490040 /nfs/dbraw/zinc/49/00/40/364490040.db2.gz RTFNWQGREBDMAZ-SREVYHEPSA-N 0 1 273.252 2.323 50 30 CEEAMN Cc1n[nH]c(NC(=O)C=Cc2ccccc2[N+](=O)[O-])n1 ZINC000097299782 364490045 /nfs/dbraw/zinc/49/00/45/364490045.db2.gz RTFNWQGREBDMAZ-SREVYHEPSA-N 0 1 273.252 2.323 50 30 CEEAMN C#CCOc1ccc(Br)cc1/C=N/O ZINC000002990104 169847556 /nfs/dbraw/zinc/84/75/56/169847556.db2.gz NBAPYNRHLHGBBW-KPKJPENVSA-N 0 1 254.083 2.269 50 30 CEEAMN Cc1ccc(C(=N)NOC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005042317 170059935 /nfs/dbraw/zinc/05/99/35/170059935.db2.gz XKXQCRVBHFCBCT-UHFFFAOYSA-N 0 1 299.286 2.381 50 30 CEEAMN CCCC1S/C(=N\N=C\c2ccccc2)NC1=O ZINC000006636396 170221012 /nfs/dbraw/zinc/22/10/12/170221012.db2.gz HRIOPLIHPIWSLE-ZECSTPGPSA-N 0 1 261.350 2.408 50 30 CEEAMN N#Cc1ccc(-c2ccc(C=C3NC(=O)NC3=O)o2)cc1 ZINC000009058728 170362509 /nfs/dbraw/zinc/36/25/09/170362509.db2.gz COOPVPZMXVZZLD-GHXNOFRVSA-N 0 1 279.255 2.203 50 30 CEEAMN CC1(C)CC(=O)C(=NNc2ccccc2[N+](=O)[O-])C(=O)C1 ZINC000004293296 276099427 /nfs/dbraw/zinc/09/94/27/276099427.db2.gz GGXIJJFTDNTOPU-UHFFFAOYSA-N 0 1 289.291 2.321 50 30 CEEAMN CN(C)[C@H](CNc1ncccc1C#N)c1ccco1 ZINC000067949221 276867135 /nfs/dbraw/zinc/86/71/35/276867135.db2.gz YXIQGUJZIZHMBB-GFCCVEGCSA-N 0 1 256.309 2.261 50 30 CEEAMN OCC#Cc1csc(CN2CCC(F)(F)CC2)c1 ZINC000405117148 803347415 /nfs/dbraw/zinc/34/74/15/803347415.db2.gz HMKHNPRHUAYCOP-UHFFFAOYSA-N 0 1 271.332 2.323 50 30 CEEAMN COc1ccc(C(=N)NOC(=O)c2ccccc2F)cc1 ZINC000004191405 230368672 /nfs/dbraw/zinc/36/86/72/230368672.db2.gz KCPBTANLHIVYDP-UHFFFAOYSA-N 0 1 288.278 2.312 50 30 CEEAMN C[C@H](Nc1ncnc2[nH]cnc21)c1ccc(C#N)cc1 ZINC000037749736 361928900 /nfs/dbraw/zinc/92/89/00/361928900.db2.gz XFGHINGPKVTPRT-VIFPVBQESA-N 0 1 264.292 2.398 50 30 CEEAMN C[C@H](Cn1cccn1)NCc1cc(C#N)ccc1F ZINC000047944449 362233138 /nfs/dbraw/zinc/23/31/38/362233138.db2.gz FIPRKGRLYGXQRS-LLVKDONJSA-N 0 1 258.300 2.072 50 30 CEEAMN O=C(COC1CCCC1)Nc1nc(-c2ccccn2)n[nH]1 ZINC000053528129 362495300 /nfs/dbraw/zinc/49/53/00/362495300.db2.gz QOCXIIMJPOHCBZ-UHFFFAOYSA-N 0 1 287.323 2.414 50 30 CEEAMN Cc1cnc(C)n1[C@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000409421101 344887642 /nfs/dbraw/zinc/88/76/42/344887642.db2.gz HWMBMCZWODITLE-INIZCTEOSA-N 0 1 294.358 2.459 50 30 CEEAMN CCOCC1CCN(Cc2cc(C#N)c(C)[nH]2)CC1 ZINC000584902139 345003875 /nfs/dbraw/zinc/00/38/75/345003875.db2.gz POLIXVDWSPYDDA-UHFFFAOYSA-N 0 1 261.369 2.443 50 30 CEEAMN C=CCn1cc(CN[C@H](CO)c2ccccc2)c(C)n1 ZINC000055255562 362546851 /nfs/dbraw/zinc/54/68/51/362546851.db2.gz JWWYYKQMSILAOX-MRXNPFEDSA-N 0 1 271.364 2.201 50 30 CEEAMN C[C@H](Cn1cccn1)NCc1ccc(F)cc1C#N ZINC000069951489 363016529 /nfs/dbraw/zinc/01/65/29/363016529.db2.gz OSYLZAZGGJHSLY-LLVKDONJSA-N 0 1 258.300 2.072 50 30 CEEAMN C#Cc1cccc(NC(=O)N2CCN(C)[C@H](C)[C@H]2C)c1 ZINC000095467044 540163252 /nfs/dbraw/zinc/16/32/52/540163252.db2.gz MKRMPDRSBFTRLS-CHWSQXEVSA-N 0 1 271.364 2.224 50 30 CEEAMN N#Cc1cccc(NC(=O)CN2CCCCCC2)c1 ZINC000003434088 361280213 /nfs/dbraw/zinc/28/02/13/361280213.db2.gz DDJFMYYOWSJAIZ-UHFFFAOYSA-N 0 1 257.337 2.373 50 30 CEEAMN C=CCC1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O ZINC000012843877 361402172 /nfs/dbraw/zinc/40/21/72/361402172.db2.gz GTUMAYGPUXCXJV-KMHUVPDISA-N 0 1 289.360 2.193 50 30 CEEAMN C#CCN1CCC(C(=O)N2CCC[C@H]3CCC[C@@H]32)CC1 ZINC000089261695 363951935 /nfs/dbraw/zinc/95/19/35/363951935.db2.gz IPBJAJFEJWGYCR-ZBFHGGJFSA-N 0 1 274.408 2.123 50 30 CEEAMN COc1ccc(C#N)cc1CN1[C@@H](C)CCC[C@H]1CO ZINC000095999296 364397561 /nfs/dbraw/zinc/39/75/61/364397561.db2.gz PEHRUOQLLSPVOD-WFASDCNBSA-N 0 1 274.364 2.302 50 30 CEEAMN N#C[C@@H](NC(=O)c1ccc2[nH]nnc2c1)C1CCCCC1 ZINC000097212868 364478739 /nfs/dbraw/zinc/47/87/39/364478739.db2.gz BLRCFEATBSTFAR-CQSZACIVSA-N 0 1 283.335 2.160 50 30 CEEAMN CCCC1S/C(=N/N=Cc2ccc(OC)cc2)NC1=O ZINC000252680245 371468079 /nfs/dbraw/zinc/46/80/79/371468079.db2.gz XYYBIFHIRAZPSE-LBPRGKRZSA-N 0 1 291.376 2.417 50 30 CEEAMN COc1c2c(cc3c1[C@@H](CC(C)=NO)N(C)CC3)OCO2 ZINC000252680287 371468526 /nfs/dbraw/zinc/46/85/26/371468526.db2.gz YOYOJDLMJVKPRB-LLVKDONJSA-N 0 1 292.335 2.193 50 30 CEEAMN C[C@]1(C#N)CCCN(C(=O)c2cc(C(F)F)[nH]n2)C1 ZINC000426434147 377408486 /nfs/dbraw/zinc/40/84/86/377408486.db2.gz RMGBVOKLYXXLMM-GFCCVEGCSA-N 0 1 268.267 2.113 50 30 CEEAMN C=CCC(=O)NC[C@H]1CCC[N@@H+](Cc2ccccc2C#N)C1 ZINC000067674103 394580199 /nfs/dbraw/zinc/58/01/99/394580199.db2.gz FEHQJWWBZMWXTC-OAHLLOKOSA-N 0 1 297.402 2.463 50 30 CEEAMN C=CCC(=O)NC[C@H]1CCCN(Cc2ccccc2C#N)C1 ZINC000067674103 394580205 /nfs/dbraw/zinc/58/02/05/394580205.db2.gz FEHQJWWBZMWXTC-OAHLLOKOSA-N 0 1 297.402 2.463 50 30 CEEAMN CN(C)Cc1cc(CNc2nccnc2C#N)ccc1F ZINC000071908976 394589944 /nfs/dbraw/zinc/58/99/44/394589944.db2.gz JYMDRBYASYDIDP-UHFFFAOYSA-N 0 1 285.326 2.161 50 30 CEEAMN C=CCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000004011365 169929938 /nfs/dbraw/zinc/92/99/38/169929938.db2.gz MWUUIIKWIQMSLL-CYBMUJFWSA-N 0 1 290.294 2.183 50 30 CEEAMN C=CCC1S/C(=N/N=C/c2cccs2)NC1=O ZINC000004937675 170042781 /nfs/dbraw/zinc/04/27/81/170042781.db2.gz JNLJFMZZVZRZOY-SZJBZFAYSA-N 0 1 265.363 2.246 50 30 CEEAMN COc1ccc(C2(CNCCC#N)CCOCC2)cc1 ZINC000006756323 170241218 /nfs/dbraw/zinc/24/12/18/170241218.db2.gz HOXDPAVZOKFYFS-UHFFFAOYSA-N 0 1 274.364 2.247 50 30 CEEAMN C[C@H]1CCCN(CC(=O)Nc2ccc(C#N)cc2)C1 ZINC000009996411 170393565 /nfs/dbraw/zinc/39/35/65/170393565.db2.gz FCWNEZMAICYRFQ-LBPRGKRZSA-N 0 1 257.337 2.229 50 30 CEEAMN c1nnc2ccc(=NN=C3CCCc4ccccc43)[nH]n12 ZINC000100871697 275078060 /nfs/dbraw/zinc/07/80/60/275078060.db2.gz IUJWHACGARWGJW-LGMDPLHJSA-N 0 1 278.319 2.277 50 30 CEEAMN N#Cc1cccc(NC(=O)N[C@H]2CCCc3cn[nH]c32)c1 ZINC000095967441 185046245 /nfs/dbraw/zinc/04/62/45/185046245.db2.gz QIMVXZZXIAMTDN-ZDUSSCGKSA-N 0 1 281.319 2.480 50 30 CEEAMN ON=C(NCc1ccco1)c1nc2ccccc2[nH]1 ZINC000036646340 361849229 /nfs/dbraw/zinc/84/92/29/361849229.db2.gz WROHCCLYWJKIIO-UHFFFAOYSA-N 0 1 256.265 2.082 50 30 CEEAMN CCc1ccnc(CNC(=O)[C@@H]2CCc3[nH]nnc3C2)c1 ZINC000329120857 529628767 /nfs/dbraw/zinc/62/87/67/529628767.db2.gz KIDXOINOAOSBLR-LLVKDONJSA-N 0 1 285.351 2.024 50 30 CEEAMN CCc1ccnc(CNC(=O)[C@@H]2CCc3nn[nH]c3C2)c1 ZINC000329120857 529628771 /nfs/dbraw/zinc/62/87/71/529628771.db2.gz KIDXOINOAOSBLR-LLVKDONJSA-N 0 1 285.351 2.024 50 30 CEEAMN N#C[C@@H]1CCCN(CCN2CCN(c3ccccc3)CC2)C1 ZINC000252510085 344640160 /nfs/dbraw/zinc/64/01/60/344640160.db2.gz ZBDJPSBEFAQZED-KRWDZBQOSA-N 0 1 298.434 2.044 50 30 CEEAMN N#Cc1cccnc1N1CCN(CCc2cccs2)CC1 ZINC000057141371 362571601 /nfs/dbraw/zinc/57/16/01/362571601.db2.gz ZNQIFGXAXASKQA-UHFFFAOYSA-N 0 1 298.415 2.379 50 30 CEEAMN C=CC[C@]1(CO)CCCN(Cc2cncn2C2CC2)C1 ZINC000091410623 180148768 /nfs/dbraw/zinc/14/87/68/180148768.db2.gz LISDTAMKPUBCBF-INIZCTEOSA-N 0 1 275.396 2.369 50 30 CEEAMN C#CCNC(=O)CNC1(c2ccc(Cl)cc2)CCC1 ZINC000069666871 362990656 /nfs/dbraw/zinc/99/06/56/362990656.db2.gz RSYDCXRDDVUAIU-UHFFFAOYSA-N 0 1 276.767 2.058 50 30 CEEAMN CN(CC#CCNC(=O)C(C)(C)C)Cc1ccccc1 ZINC000075165105 363447243 /nfs/dbraw/zinc/44/72/43/363447243.db2.gz QMKPVYZDCOTTLB-UHFFFAOYSA-N 0 1 272.392 2.284 50 30 CEEAMN C#Cc1cccc(NC(=O)N2CCN(C)[C@H](C)[C@@H]2C)c1 ZINC000095467042 540163507 /nfs/dbraw/zinc/16/35/07/540163507.db2.gz MKRMPDRSBFTRLS-OLZOCXBDSA-N 0 1 271.364 2.224 50 30 CEEAMN C#CCOC(=O)[N-]C(=O)c1ccc(C(F)(F)F)cc1 ZINC000002157405 361229113 /nfs/dbraw/zinc/22/91/13/361229113.db2.gz VDGWXHKPCIUZGT-UHFFFAOYSA-N 0 1 271.194 2.205 50 30 CEEAMN 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