smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccnnc1 ZINC000096056523 185078246 /nfs/dbraw/zinc/07/82/46/185078246.db2.gz KZHFXLNZESAXIP-CHWSQXEVSA-N 0 0 286.335 0.868 40 30 CCEBRN CN(C)/C=N/c1nc(=O)n([C@H]2CC[C@H](CO)O2)cc1F ZINC000104279750 349713500 /nfs/dbraw/zinc/71/35/00/349713500.db2.gz LKKYOIXMDARFKF-MMQUCQOSSA-N 0 0 284.291 0.274 40 30 CCEBRN O=S1(=O)OCCOS(=O)(=O)C1Cc1ccccc1 ZINC000001624215 347958680 /nfs/dbraw/zinc/95/86/80/347958680.db2.gz HXWUVBHUWIDOSM-UHFFFAOYSA-N 0 0 292.334 0.262 40 30 CCEBRN N#CC(C#N)CNc1ccc(S(N)(=O)=O)cc1 ZINC000001714314 347961558 /nfs/dbraw/zinc/96/15/58/347961558.db2.gz OZJXMDCIUYSXHU-UHFFFAOYSA-N 0 0 250.283 0.409 40 30 CCEBRN CS(=O)(=O)O[C@@H]1CCCC[C@H]1OS(C)(=O)=O ZINC000001729808 347961745 /nfs/dbraw/zinc/96/17/45/347961745.db2.gz CYJMCJOQSFGEJB-HTQZYQBOSA-N 0 0 272.344 0.250 40 30 CCEBRN COc1ccccc1-n1nc(C#N)c(N2CCN(C)CC2)n1 ZINC000256047537 352547017 /nfs/dbraw/zinc/54/70/17/352547017.db2.gz NAJVGHWCZBXOCW-UHFFFAOYSA-N 0 0 298.350 0.899 40 30 CCEBRN N#Cc1c(N)[n+]([O-])c2cc(N3CCCC3)c(F)cc2[n+]1[O-] ZINC000003629191 283076716 /nfs/dbraw/zinc/07/67/16/283076716.db2.gz JDXUQYBTEZNAJT-UHFFFAOYSA-N 0 0 289.270 0.300 40 30 CCEBRN C[C@H](O)C[C@H]1COCCN1C(=O)CC(C)(C)C#N ZINC000407996642 357858002 /nfs/dbraw/zinc/85/80/02/357858002.db2.gz SALVDMWASRVVHW-QWRGUYRKSA-N 0 0 254.330 0.925 40 30 CCEBRN CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)C(=O)[C@@](C)(O)C12CC2 ZINC000005766705 388763831 /nfs/dbraw/zinc/76/38/31/388763831.db2.gz DDLLIYKVDWPHJI-HZSPNIEDSA-N 0 0 264.321 0.716 40 30 biogenic,in-vitro CCEBRN N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccccc1 ZINC000055227829 388931629 /nfs/dbraw/zinc/93/16/29/388931629.db2.gz SHFODPSQQBVISV-IACUBPJLSA-N 0 0 280.287 0.875 40 30 CCEBRN O=C(NCCc1cn[nH]c1)N1CCOC[C@@H]1[C@H]1CCCO1 ZINC000329599846 389174170 /nfs/dbraw/zinc/17/41/70/389174170.db2.gz 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/nfs/dbraw/zinc/14/21/77/170142177.db2.gz NBYWHLCSDACJHM-VIZOYTHASA-N 0 0 278.272 0.782 40 30 CCEBRN COc1cccc(C(O)=C2[C@H](C#N)[C@@]2(C#N)C(N)=O)c1OC ZINC000035327079 172127779 /nfs/dbraw/zinc/12/77/79/172127779.db2.gz IYRFCGPNNVAWLB-ZVWUFJHRSA-N 0 0 299.286 0.651 40 30 CCEBRN COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 ZINC000218066323 333126194 /nfs/dbraw/zinc/12/61/94/333126194.db2.gz MVFNODRHIBKBIQ-FRRDWIJNSA-N 0 0 279.317 0.914 40 30 CCEBRN CCN1c2ccccc2/C(=N\NC(=S)NC)C1=O ZINC000017058634 527996696 /nfs/dbraw/zinc/99/66/96/527996696.db2.gz RAVADYFXVFDHAU-GXDHUFHOSA-N 0 0 262.338 0.851 40 30 CCEBRN C=CCSc1nc2c(n1C)n(C)c(=O)n(C)c2=O ZINC000001593033 347957864 /nfs/dbraw/zinc/95/78/64/347957864.db2.gz YNLBZODPOHLOES-UHFFFAOYSA-N 0 0 266.326 0.249 40 30 CCEBRN Cc1c(/C=N/n2cnnc2)c(=O)n(-c2ccccc2)n1C ZINC000016249067 348045290 /nfs/dbraw/zinc/04/52/90/348045290.db2.gz VWZYDNVGMWZSRF-CAOOACKPSA-N 0 0 282.307 0.958 40 30 CCEBRN CCCC(=O)Oc1ccc(/C=N\NC(N)=S)nc1 ZINC000017020913 348051833 /nfs/dbraw/zinc/05/18/33/348051833.db2.gz YPVICNQIBKLIMB-NSIKDUERSA-N 0 0 266.326 0.954 40 30 CCEBRN C=CCNC(=S)NCN(CCC#N)CCC#N ZINC000034888238 348152361 /nfs/dbraw/zinc/15/23/61/348152361.db2.gz MLKOIPLOXIKSKU-UHFFFAOYSA-N 0 0 251.359 0.723 40 30 CCEBRN O=C1CN(N=C/C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1 ZINC000254656092 352539076 /nfs/dbraw/zinc/53/90/76/352539076.db2.gz DECBQELQORZLLP-QEXYBXAASA-N 0 0 264.197 0.739 40 30 in-vitro CCEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)C1(C#N)C#N ZINC000218127625 351955539 /nfs/dbraw/zinc/95/55/39/351955539.db2.gz LNTDAAKZXLIUEN-NEPJUHHUSA-N 0 0 290.300 0.959 40 30 CCEBRN CCCc1c(N)cc(C#N)n1CC(=O)N1CCOCC1 ZINC000225859291 352016682 /nfs/dbraw/zinc/01/66/82/352016682.db2.gz CZIKMFQBGSQTLN-UHFFFAOYSA-N 0 0 276.340 0.753 40 30 CCEBRN CN(C)S(=O)(=O)c1ccc(OC/C(N)=N/O)cc1 ZINC000226105010 352019718 /nfs/dbraw/zinc/01/97/18/352019718.db2.gz TVKOHWCAAZVVGN-UHFFFAOYSA-N 0 0 273.314 0.062 40 30 CCEBRN O=C(ON1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O)c1ccccc1 ZINC000000404848 169631981 /nfs/dbraw/zinc/63/19/81/169631981.db2.gz DVUMOURGLRGXST-USZNOCQGSA-N 0 0 285.255 0.697 40 30 CCEBRN CC(C)(C)N1CNC(=NS(=O)(=O)c2ccccc2)NC1 ZINC000022607944 388797294 /nfs/dbraw/zinc/79/72/94/388797294.db2.gz JOUDISXAAHEOEW-UHFFFAOYSA-N 0 0 296.396 0.940 40 30 CCEBRN N#C[C@@H]1[C@H](c2ccccc2F)NC(=S)N[C@H]1O ZINC000004761691 388759881 /nfs/dbraw/zinc/75/98/81/388759881.db2.gz GRICPDYVLOGEDM-JEZHCXPESA-N 0 0 251.286 0.803 40 30 CCEBRN CS(=O)(=O)O[C@H]1C[C@@H]2C=C[C@H]3CC4(OCCO4)[C@H]1[C@H]23 ZINC000045070843 388873282 /nfs/dbraw/zinc/87/32/82/388873282.db2.gz YBSKIIQWENRTAD-KKJSVHSVSA-N 0 0 286.349 0.916 40 30 CCEBRN C=CCN1C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@H]2C1=O ZINC000096245005 389056027 /nfs/dbraw/zinc/05/60/27/389056027.db2.gz OVWPLXDJSONWHO-MNOVXSKESA-N 0 0 274.324 0.137 40 30 CCEBRN Cn1cc(I)c(=O)c(C#N)c1 ZINC000096510532 389061968 /nfs/dbraw/zinc/06/19/68/389061968.db2.gz FQXJXYJWAQGWCG-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/96/28/72/347962872.db2.gz PLUJUNWBJNQCBO-UHFFFAOYSA-N 0 0 278.308 0.266 40 30 CCEBRN CCOc1cc(/C=N/n2cnnc2)ccc1OCC(N)=O ZINC000000575799 347950463 /nfs/dbraw/zinc/95/04/63/347950463.db2.gz DWDDUXLJJUWFFU-UBKPWBPPSA-N 0 0 289.295 0.423 40 30 CCEBRN C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C[C@@]1(C)[C@H]2[C@H](C=O)CC[C@@H]1O ZINC000013337768 348026288 /nfs/dbraw/zinc/02/62/88/348026288.db2.gz PJDABWGWSDUIAM-HBPINCCCSA-N 0 0 280.320 0.441 40 30 biogenic,in-vitro CCEBRN CN(C)[C@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccncc1 ZINC000028615191 348107210 /nfs/dbraw/zinc/10/72/10/348107210.db2.gz QHFYDHHMVMOJNE-CUJVOCRZSA-N 0 0 267.354 0.228 40 30 CCEBRN COc1cc(/C=N\n2nnnc2N)cc([N+](=O)[O-])c1OC ZINC000033725574 348147287 /nfs/dbraw/zinc/14/72/87/348147287.db2.gz WGZFVQDEKBKNNK-XGICHPGQSA-N 0 0 293.243 0.063 40 30 CCEBRN O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1CC[C@H]2[C@@H]2O[C@@H]2C1 ZINC000043761924 348314439 /nfs/dbraw/zinc/31/44/39/348314439.db2.gz AWFHSDMHXODJBK-XQHKEYJVSA-N 0 0 285.303 0.848 40 30 CCEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C#N ZINC000218475018 351959227 /nfs/dbraw/zinc/95/92/27/351959227.db2.gz ISBYHPBLUWPFIV-SRVKXCTJSA-N 0 0 268.313 0.947 40 30 CCEBRN COC(CNC(=N)Nc1ncccc1[N+](=O)[O-])OC ZINC000225240186 352000897 /nfs/dbraw/zinc/00/08/97/352000897.db2.gz KNAFPURBJKMOGX-UHFFFAOYSA-N 0 0 269.261 0.335 40 30 CCEBRN NC(=S)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004469868 303353529 /nfs/dbraw/zinc/35/35/29/303353529.db2.gz IOKYPDHGVZKBSG-JYOAFUTRSA-N 0 0 268.254 0.491 40 30 CCEBRN NN=C1NC=N[C@H]2C1=CNN2Cc1ccc(Cl)cc1 ZINC000054306894 283262166 /nfs/dbraw/zinc/26/21/66/283262166.db2.gz PVCJYZPKGIKNKV-CMPLNLGQSA-N 0 0 276.731 0.987 40 30 CCEBRN C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C[C@]1(C)[C@H]2[C@H](C=O)CC[C@@H]1O ZINC000013337767 388787363 /nfs/dbraw/zinc/78/73/63/388787363.db2.gz PJDABWGWSDUIAM-CRMAGSECSA-N 0 0 280.320 0.441 40 30 biogenic,in-vitro CCEBRN C=CCOCc1nnc2n1CCN(Cc1cnn(C)c1)C2 ZINC000096259021 389058305 /nfs/dbraw/zinc/05/83/05/389058305.db2.gz 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