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[C@](C)(CC)C(=O)N(C)CCC1=NC(=O)C(C)C(=O)N1 ZINC001639279873 1166920720 /nfs/dbraw/zinc/92/07/20/1166920720.db2.gz YUJAKWJBXYHQLN-OAHLLOKOSA-N 0 2 293.367 1.799 10 30 CDEELN N#CCNCC1(NC(=O)C(F)C(F)(F)F)CCCC1 ZINC001269549452 903919231 /nfs/dbraw/zinc/91/92/31/903919231.db2.gz PPJAFLOELJEITH-MRVPVSSYSA-N 0 2 281.253 1.429 10 30 CDEELN N#CCNCC1(NC(=O)[C@@H](F)C(F)(F)F)CCCC1 ZINC001269549452 903919242 /nfs/dbraw/zinc/91/92/42/903919242.db2.gz PPJAFLOELJEITH-MRVPVSSYSA-N 0 2 281.253 1.429 10 30 CDEELN C=CC[N@H+]1CCC[C@@](C)(CNC(=O)Cc2[nH]cc[nH+]2)C1 ZINC001484175683 915492684 /nfs/dbraw/zinc/49/26/84/915492684.db2.gz SUMOHZHSMCAVKY-HNNXBMFYSA-N 0 2 276.384 1.357 10 30 CDEELN C=CC(C)(C)C(=O)NCCN(C)C(=O)C(F)C(F)(F)F ZINC001296185908 931536900 /nfs/dbraw/zinc/53/69/00/931536900.db2.gz PNPBRYIOQUWFIA-QMMMGPOBSA-N 0 2 298.280 1.674 10 30 CDEELN C=CC(C)(C)C(=O)NCCN(C)C(=O)[C@H](F)C(F)(F)F ZINC001296185908 931536904 /nfs/dbraw/zinc/53/69/04/931536904.db2.gz PNPBRYIOQUWFIA-QMMMGPOBSA-N 0 2 298.280 1.674 10 30 CDEELN Cc1[nH]c(C#N)cc1C(=O)N[C@@H](C)c1nn(C)cc1O ZINC001363831650 953879520 /nfs/dbraw/zinc/87/95/20/953879520.db2.gz DJPWPTRDTGRWOJ-QMMMGPOBSA-N 0 2 273.296 1.125 10 30 CDEELN COC[C@](C)(C#N)NC(=O)C(C#N)CCc1ccccc1 ZINC001294684067 954535902 /nfs/dbraw/zinc/53/59/02/954535902.db2.gz DINVGYYXHPUGDR-HOCLYGCPSA-N 0 2 285.347 1.804 10 30 CDEELN C=CCCC(=O)N[C@@H](CC)CNC(=O)C(F)C(F)(F)F ZINC001297422749 955026841 /nfs/dbraw/zinc/02/68/41/955026841.db2.gz WVZROJJRFRMUOD-WPRPVWTQSA-N 0 2 298.280 1.864 10 30 CDEELN C=CCCC(=O)N[C@@H](CC)CNC(=O)[C@H](F)C(F)(F)F ZINC001297422749 955026852 /nfs/dbraw/zinc/02/68/52/955026852.db2.gz WVZROJJRFRMUOD-WPRPVWTQSA-N 0 2 298.280 1.864 10 30 CDEELN C=CC[C@@H](NC(=O)C(C)(C)n1c[nH+]c(C)c1)C(=O)[O-] ZINC001333333153 958257434 /nfs/dbraw/zinc/25/74/34/958257434.db2.gz YIVBCLNRIAMYEH-SNVBAGLBSA-N 0 2 265.313 1.072 10 30 CDEELN C=C[C@@](C)(O)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001447254522 966735795 /nfs/dbraw/zinc/73/57/95/966735795.db2.gz ALKUSIBMHHUINU-LLVKDONJSA-N 0 2 252.226 1.176 10 30 CDEELN C=CC(C)(C)CC(=O)N(C)CC[N@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001496707469 973060770 /nfs/dbraw/zinc/06/07/70/973060770.db2.gz IXNFSLUPDNCETN-UHFFFAOYSA-N 0 2 295.387 1.003 10 30 CDEELN C=CC(C)(C)CC(=O)N(C)CC[N@@H+](C)Cc1n[nH]c(=O)[n-]1 ZINC001496707469 973060781 /nfs/dbraw/zinc/06/07/81/973060781.db2.gz IXNFSLUPDNCETN-UHFFFAOYSA-N 0 2 295.387 1.003 10 30 CDEELN C=C(C)C[N@@H+]1C[C@H](NC(=O)CCn2cc[nH+]c2)C(C)(C)C1 ZINC001506744457 975213179 /nfs/dbraw/zinc/21/31/79/975213179.db2.gz OHYQQRBMMUDTAH-AWEZNQCLSA-N 0 2 290.411 1.676 10 30 CDEELN CC(C)[C@H](CCN(C)C(=O)C(F)C(F)(F)F)NCC#N ZINC001675123892 1174077457 /nfs/dbraw/zinc/07/74/57/1174077457.db2.gz CJUCGAIQCVMYIQ-VHSXEESVSA-N 0 2 297.296 1.873 10 30 CDEELN CC(C)[C@H](CCN(C)C(=O)[C@@H](F)C(F)(F)F)NCC#N ZINC001675123892 1174077465 /nfs/dbraw/zinc/07/74/65/1174077465.db2.gz CJUCGAIQCVMYIQ-VHSXEESVSA-N 0 2 297.296 1.873 10 30 CDEELN C=C[C@@](C)(CCOC)C(=O)N[C@H](C)c1nn(C)cc1O ZINC001653245488 1171525372 /nfs/dbraw/zinc/52/53/72/1171525372.db2.gz QUARNXCUEVCSNU-YGRLFVJLSA-N 0 2 281.356 1.532 10 30 CDEELN N#CC1(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)CC1 ZINC000590209400 342524777 /nfs/dbraw/zinc/52/47/77/342524777.db2.gz SDBKSWNJIJKQEE-UHFFFAOYSA-N 0 2 284.275 1.662 10 30 CDEELN Cc1nn(C)c(C)c1NS(=O)(=O)c1ccsc1C#N ZINC000593193188 342774934 /nfs/dbraw/zinc/77/49/34/342774934.db2.gz RPPGUYDDISBYRI-UHFFFAOYSA-N 0 2 296.377 1.771 10 30 CDEELN N#Cc1nc(NC(=O)[C@H]2C[C@@H]2C2CCCC2)[nH]c1C#N ZINC000593893868 342846197 /nfs/dbraw/zinc/84/61/97/342846197.db2.gz NFTIYUQRPWQPCY-ZJUUUORDSA-N 0 2 269.308 1.918 10 30 CDEELN C[C@]1(C#N)CCN(C(=O)c2cc([N+](=O)[O-])ccc2O)C1 ZINC000598417135 343795797 /nfs/dbraw/zinc/79/57/97/343795797.db2.gz GWALUDHMDUELJI-CYBMUJFWSA-N 0 2 275.264 1.676 10 30 CDEELN CO[C@@H]1CC[C@@H](C(=O)N=c2[nH][nH]c(C3CC3)c2C#N)C1 ZINC000598734702 343891467 /nfs/dbraw/zinc/89/14/67/343891467.db2.gz KCUCUUALDPWPBK-NXEZZACHSA-N 0 2 274.324 1.334 10 30 CDEELN CC1(C)OCc2[nH]n(Cc3cccc(C#N)c3)c(=O)c21 ZINC000601943759 350034470 /nfs/dbraw/zinc/03/44/70/350034470.db2.gz ICGIZNOMMHEBES-ZDUSSCGKSA-N 0 2 269.304 1.681 10 30 CDEELN COCCn1cc(Nc2ncc(C#N)cc2[N+](=O)[O-])cn1 ZINC000234689146 358241292 /nfs/dbraw/zinc/24/12/92/358241292.db2.gz KNZYQBWYOMCMBB-UHFFFAOYSA-N 0 2 288.267 1.448 10 30 CDEELN Cc1[nH][nH]c(=NC(=O)[C@@H](C)Cc2ccccc2)c1C#N ZINC000436612430 358864507 /nfs/dbraw/zinc/86/45/07/358864507.db2.gz XWYOHUKCXNWEIO-JTQLQIEISA-N 0 2 268.320 1.829 10 30 CDEELN C=C[C@@H]1OCC[C@H]1NC(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000562561059 361608679 /nfs/dbraw/zinc/60/86/79/361608679.db2.gz XDYSINSEZZMQPA-OLZOCXBDSA-N 0 2 299.330 1.717 10 30 CDEELN C/C(=N/O)[C@]1(C)N(O)C(C)(C)C(C2=S=CC=C2)=[N+]1[O-] ZINC000575418163 364813342 /nfs/dbraw/zinc/81/33/42/364813342.db2.gz RAQYHRPCGVFWHN-OEMOTLHWSA-O 0 2 284.361 1.156 10 30 CDEELN COc1cccc([C@@H]2C[C@@H]2C(=O)N=c2[nH][nH]c(C)c2C#N)c1 ZINC000357234738 373898636 /nfs/dbraw/zinc/89/86/36/373898636.db2.gz AZOZDCJJSJCXDR-STQMWFEESA-N 0 2 296.330 1.763 10 30 CDEELN CC#CCCNS(=O)(=O)c1onc(C2CC2)c1Cl ZINC000632188577 377108410 /nfs/dbraw/zinc/10/84/10/377108410.db2.gz RFCBECAEPUVFOJ-UHFFFAOYSA-N 0 2 288.756 1.897 10 30 CDEELN C=CCCn1cc(C[N@@H+](CC)[C@H](C)C(=O)[O-])nn1 ZINC000662216288 412938048 /nfs/dbraw/zinc/93/80/48/412938048.db2.gz ODTAYCYGUALSBZ-SNVBAGLBSA-N 0 2 252.318 1.149 10 30 CDEELN C=CCCn1cc(C[N@H+](CC)[C@H](C)C(=O)[O-])nn1 ZINC000662216288 412938053 /nfs/dbraw/zinc/93/80/53/412938053.db2.gz ODTAYCYGUALSBZ-SNVBAGLBSA-N 0 2 252.318 1.149 10 30 CDEELN N#Cc1ccccc1OCCSc1n[nH]c(=O)[nH]1 ZINC000188059889 390948433 /nfs/dbraw/zinc/94/84/33/390948433.db2.gz RQNNYQKMQDBGRS-UHFFFAOYSA-N 0 2 262.294 1.553 10 30 CDEELN N#CC1(c2ccc(C(=O)N=c3cccn[nH]3)cc2)CC1 ZINC000346777756 391370965 /nfs/dbraw/zinc/37/09/65/391370965.db2.gz PGOJZEZQOYELKN-UHFFFAOYSA-N 0 2 264.288 1.706 10 30 CDEELN Cc1[nH][nH]c(=NC(=O)C(=O)c2ccc3c(c2)CCC3)c1C#N ZINC000431455993 393109291 /nfs/dbraw/zinc/10/92/91/393109291.db2.gz HPWKMOBUDCEDSY-UHFFFAOYSA-N 0 2 294.314 1.322 10 30 CDEELN Cc1[nH]c[nH+]c1CC(=O)[N-]Oc1cccc(C#N)c1 ZINC001587208834 1172976077 /nfs/dbraw/zinc/97/60/77/1172976077.db2.gz PZPIZDADVGHXPI-UHFFFAOYSA-N 0 2 256.265 1.243 10 30 CDEELN Cc1[nH+]c[nH]c1CC(=O)[N-]Oc1cccc(C#N)c1 ZINC001587208834 1172976081 /nfs/dbraw/zinc/97/60/81/1172976081.db2.gz PZPIZDADVGHXPI-UHFFFAOYSA-N 0 2 256.265 1.243 10 30 CDEELN COCC[N@@H+](CCC#N)CCOc1ccc(C(=O)[O-])cc1 ZINC000071226601 176090030 /nfs/dbraw/zinc/09/00/30/176090030.db2.gz CLHJIHOROPYMMP-UHFFFAOYSA-N 0 2 292.335 1.626 10 30 CDEELN COCC[N@H+](CCC#N)CCOc1ccc(C(=O)[O-])cc1 ZINC000071226601 176090031 /nfs/dbraw/zinc/09/00/31/176090031.db2.gz CLHJIHOROPYMMP-UHFFFAOYSA-N 0 2 292.335 1.626 10 30 CDEELN C[C@H](O)CN1C(=O)c2c(cc(F)c(F)c2F)C1C#N ZINC000071680066 176244735 /nfs/dbraw/zinc/24/47/35/176244735.db2.gz ASNFMZVVEDQOIG-YLWLKBPMSA-N 0 2 270.210 1.505 10 30 CDEELN N#C[C@H]1COCCN1C(=O)c1cc(F)c(O)c(Cl)c1 ZINC000194761688 262242438 /nfs/dbraw/zinc/24/24/38/262242438.db2.gz UOHJWEHHMYGNTF-QMMMGPOBSA-N 0 2 284.674 1.549 10 30 CDEELN CC[C@H](CC#N)NC(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000281145819 263066800 /nfs/dbraw/zinc/06/68/00/263066800.db2.gz HBIRCZDPSFGBCH-MRVPVSSYSA-N 0 2 263.253 1.722 10 30 CDEELN Cc1ncc(NS(=O)(=O)c2cnc(C)c(C#N)c2)cn1 ZINC000384198475 323677814 /nfs/dbraw/zinc/67/78/14/323677814.db2.gz ZHTKLTASHDJJMC-UHFFFAOYSA-N 0 2 289.320 1.161 10 30 CDEELN C=C(Cl)CNC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000736688117 575719984 /nfs/dbraw/zinc/71/99/84/575719984.db2.gz HZMONYQLUVAYPW-UHFFFAOYSA-N 0 2 283.740 1.863 10 30 CDEELN C[C@@H](CC#N)OC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000759508093 576396042 /nfs/dbraw/zinc/39/60/42/576396042.db2.gz ANMRPDLYTVIVMQ-LURJTMIESA-N 0 2 266.219 1.289 10 30 CDEELN C#CCCNC(=O)C1=NN(c2ccccc2CC)CC1=O ZINC000752800523 577128038 /nfs/dbraw/zinc/12/80/38/577128038.db2.gz MVICBELPXCJSIG-UHFFFAOYSA-N 0 2 283.331 1.893 10 30 CDEELN C[C@@H](C#N)NS(=O)(=O)N=[S@](C)(=O)C1CCCCC1 ZINC000906060239 627107950 /nfs/dbraw/zinc/10/79/50/627107950.db2.gz GXGFTNRTMXGSIT-HUTHGQBESA-N 0 2 293.414 1.163 10 30 CDEELN CC[S@@](C)(=O)=NS(=O)(=O)NC1(C#N)CCCCC1 ZINC000906061765 627108140 /nfs/dbraw/zinc/10/81/40/627108140.db2.gz LINOOSYGJSMFNN-QGZVFWFLSA-N 0 2 293.414 1.165 10 30 CDEELN C=C(Cl)C[C@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C(=O)[O-] ZINC000910273235 628947664 /nfs/dbraw/zinc/94/76/64/628947664.db2.gz YZJXANFHTAQLLR-ZJUUUORDSA-N 0 2 297.742 1.158 10 30 CDEELN C=CCCC[C@@H](NC(=O)C(C)(C)n1c[nH+]c(C)c1)C(=O)[O-] ZINC000910927109 629113532 /nfs/dbraw/zinc/11/35/32/629113532.db2.gz XBVBJGZAXQOFST-GFCCVEGCSA-N 0 2 293.367 1.852 10 30 CDEELN CC(CC1(C(=O)[O-])CCC1)=NNCCCn1cc[nH+]c1 ZINC000848416610 677962809 /nfs/dbraw/zinc/96/28/09/677962809.db2.gz RHNAVIIZCIMUQP-UHFFFAOYSA-N 0 2 278.356 1.884 10 30 CDEELN CC[C@@H](C/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)OC ZINC000843265500 678034776 /nfs/dbraw/zinc/03/47/76/678034776.db2.gz WCSQSQWMNLJZAD-PFMRQGHBSA-N 0 2 280.280 1.919 10 30 CDEELN C=C(C)C[C@H](C)C(=O)NCCNC(=O)C(F)C(F)(F)F ZINC001703218647 1177487662 /nfs/dbraw/zinc/48/76/62/1177487662.db2.gz NNKBGIMBUVYOCB-DTWKUNHWSA-N 0 2 298.280 1.722 10 30 CDEELN C=C(C)C[C@H](C)C(=O)NCCNC(=O)[C@@H](F)C(F)(F)F ZINC001703218647 1177487667 /nfs/dbraw/zinc/48/76/67/1177487667.db2.gz NNKBGIMBUVYOCB-DTWKUNHWSA-N 0 2 298.280 1.722 10 30 CDEELN C=C(C)C[C@@H](C)C(=O)NCCNC(=O)C(F)C(F)(F)F ZINC001703218649 1177487755 /nfs/dbraw/zinc/48/77/55/1177487755.db2.gz NNKBGIMBUVYOCB-RKDXNWHRSA-N 0 2 298.280 1.722 10 30 CDEELN C=C(C)C[C@@H](C)C(=O)NCCNC(=O)[C@@H](F)C(F)(F)F ZINC001703218649 1177487760 /nfs/dbraw/zinc/48/77/60/1177487760.db2.gz NNKBGIMBUVYOCB-RKDXNWHRSA-N 0 2 298.280 1.722 10 30 CDEELN C=C1CN(C(=O)c2c[nH]c3c(F)cc(F)cc3c2=O)C1 ZINC001147029946 932401810 /nfs/dbraw/zinc/40/18/10/932401810.db2.gz BWWKNEZYWBJKAI-UHFFFAOYSA-N 0 2 276.242 1.818 10 30 CDEELN CC#CC[N@H+](CCCNC(=O)c1n[nH]c(C)c1[O-])C1CC1 ZINC001479867197 971461625 /nfs/dbraw/zinc/46/16/25/971461625.db2.gz KQGMLZDHKZOGAR-UHFFFAOYSA-N 0 2 290.367 1.031 10 30 CDEELN CC#CC[N@@H+](CCCNC(=O)c1n[nH]c(C)c1[O-])C1CC1 ZINC001479867197 971461629 /nfs/dbraw/zinc/46/16/29/971461629.db2.gz KQGMLZDHKZOGAR-UHFFFAOYSA-N 0 2 290.367 1.031 10 30 CDEELN C[C@@H](NC(=O)c1ccc(CC#N)cc1)c1nn(C)cc1O ZINC001364394712 954550902 /nfs/dbraw/zinc/55/09/02/954550902.db2.gz FNMKYPXDQZJLAW-SNVBAGLBSA-N 0 2 284.319 1.683 10 30 CDEELN N#Cc1cncc(C[N@H+]2CCC[C@H](c3n[nH]c(=O)[n-]3)C2)c1 ZINC001364435210 954610696 /nfs/dbraw/zinc/61/06/96/954610696.db2.gz IGVQTDBUGOXDOT-LBPRGKRZSA-N 0 2 284.323 1.157 10 30 CDEELN N#Cc1cncc(C[N@@H+]2CCC[C@H](c3n[nH]c(=O)[n-]3)C2)c1 ZINC001364435210 954610706 /nfs/dbraw/zinc/61/07/06/954610706.db2.gz IGVQTDBUGOXDOT-LBPRGKRZSA-N 0 2 284.323 1.157 10 30 CDEELN C#CCCCC(=O)N(C)CCNC(=O)C(F)C(F)(F)F ZINC001296106050 954811964 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