smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)Cn1cnc(=O)c(C#N)c1/C=C/[NH+](C)C ZINC000055447830 351543131 /nfs/dbraw/zinc/54/31/31/351543131.db2.gz NLSHSQJTRSBBBE-SNAWJCMRSA-N 1 2 262.269 -0.180 50 30 CBEALO C=CCn1cc(C[N@@H+]2CCN3C(=O)CNC(=O)[C@@H]3C2)cn1 ZINC000065404207 351588868 /nfs/dbraw/zinc/58/88/68/351588868.db2.gz KUPAGEYBUBMXPB-LBPRGKRZSA-N 1 2 289.339 -0.788 50 30 CBEALO C=CCn1cc(C[N@H+]2CCN3C(=O)CNC(=O)[C@@H]3C2)cn1 ZINC000065404207 351588872 /nfs/dbraw/zinc/58/88/72/351588872.db2.gz KUPAGEYBUBMXPB-LBPRGKRZSA-N 1 2 289.339 -0.788 50 30 CBEALO C#CCNC(=O)CNC(=O)NCCCCn1cc[nH+]c1 ZINC000051745917 372763786 /nfs/dbraw/zinc/76/37/86/372763786.db2.gz DBJFRZGIRRBIIV-UHFFFAOYSA-N 1 2 277.328 -0.288 50 30 CBEALO C[N@@H+]1CCO[C@H](CNC(=O)CCn2ccnn2)C1 ZINC000328970073 220329591 /nfs/dbraw/zinc/32/95/91/220329591.db2.gz BAMVAMGUMVTDMY-SNVBAGLBSA-N 1 2 253.306 -0.045 50 30 CBEALO C[N@H+]1CCO[C@H](CNC(=O)CCn2ccnn2)C1 ZINC000328970073 220329595 /nfs/dbraw/zinc/32/95/95/220329595.db2.gz BAMVAMGUMVTDMY-SNVBAGLBSA-N 1 2 253.306 -0.045 50 30 CBEALO N#CCCn1ncc2c1nc[nH+]c2N1CCNC(=O)C1 ZINC000065519890 351591815 /nfs/dbraw/zinc/59/18/15/351591815.db2.gz GHOGNYWREMKDPB-UHFFFAOYSA-N 1 2 271.284 -0.324 50 30 CBEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000244748482 131084377 /nfs/dbraw/zinc/08/43/77/131084377.db2.gz OIKIPZRXZIWHPR-JTQLQIEISA-N 1 2 264.333 -0.383 50 30 CBEALO C=CC[NH+]1CCN(C(=O)CN2CCOCC2)CC1 ZINC000040487673 174289742 /nfs/dbraw/zinc/28/97/42/174289742.db2.gz OJWIIBBBOCYKBO-UHFFFAOYSA-N 1 2 253.346 -0.351 50 30 CBEALO C#CC[NH+]1CCN(Cn2nc3ccccn3c2=O)CC1 ZINC000040497211 174295532 /nfs/dbraw/zinc/29/55/32/174295532.db2.gz QYLFHMWAHJSTLC-UHFFFAOYSA-N 1 2 271.324 -0.296 50 30 CBEALO CN1CC[NH+]([C@H]2CN(c3ncccc3C#N)C[C@@H]2O)CC1 ZINC000670440799 544790518 /nfs/dbraw/zinc/79/05/18/544790518.db2.gz PYQOLEZFLOPNQY-KBPBESRZSA-N 1 2 287.367 -0.250 50 30 CBEALO CC(C)[NH2+]NC1=N[C@@H]2C(=N1)C(=O)N(C)C(=O)N2C ZINC000025173844 275868598 /nfs/dbraw/zinc/86/85/98/275868598.db2.gz ASDZXRRIPZGMKF-BQBZGAKWSA-N 1 2 252.278 -0.851 50 30 CBEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(CC(=O)NCC)CC1 ZINC000095948463 185039450 /nfs/dbraw/zinc/03/94/50/185039450.db2.gz FRECWYOIRANSCK-LBPRGKRZSA-N 1 2 282.388 -0.569 50 30 CBEALO CC(C)[NH2+]NC1=N[C@H]2C(=N1)C(=O)N(C)C(=O)N2C ZINC000025173868 351362361 /nfs/dbraw/zinc/36/23/61/351362361.db2.gz ASDZXRRIPZGMKF-RNFRBKRXSA-N 1 2 252.278 -0.851 50 30 CBEALO N#Cc1ccc(S(=O)(=O)CC[NH2+]C2(C(N)=O)CC2)cc1 ZINC000095466729 351772083 /nfs/dbraw/zinc/77/20/83/351772083.db2.gz HEENABCVJIMAKZ-UHFFFAOYSA-N 1 2 293.348 -0.061 50 30 CBEALO CCN1CCN(C(=O)NC[C@H](C)[NH+]2CCOCC2)CC1=O ZINC000329698822 220342007 /nfs/dbraw/zinc/34/20/07/220342007.db2.gz YYCKOJXFRBGDIX-LBPRGKRZSA-N 1 2 298.387 -0.215 50 30 CBEALO C[C@@H](CN(C)c1ncc(C#N)c(N)n1)[NH+]1CCOCC1 ZINC000670441974 544791760 /nfs/dbraw/zinc/79/17/60/544791760.db2.gz SOXDUPALQMAVAZ-JTQLQIEISA-N 1 2 276.344 -0.082 50 30 CBEALO CC[C@@H](CNc1ncc(C#N)c(N)n1)[NH+]1CCOCC1 ZINC000534638607 420411835 /nfs/dbraw/zinc/41/18/35/420411835.db2.gz MGAQYNUTYMVQOQ-NSHDSACASA-N 1 2 276.344 -0.125 50 30 CBEALO CN(C)S(=O)(=O)N1CC[NH+](CCCC#N)CC1 ZINC000032928754 351381832 /nfs/dbraw/zinc/38/18/32/351381832.db2.gz YURNKUHMJWTSPZ-UHFFFAOYSA-N 1 2 260.363 -0.286 50 30 CBEALO CC(C)[NH2+]NC1=N[C@@H]2C(=N1)C(=O)N(C)C(=O)N2C ZINC000025173858 351361926 /nfs/dbraw/zinc/36/19/26/351361926.db2.gz ASDZXRRIPZGMKF-RQJHMYQMSA-N 1 2 252.278 -0.851 50 30 CBEALO C=C(C)C[NH+]1CCN(C(=O)C(=O)NC2CC2)CC1 ZINC000048006228 351467483 /nfs/dbraw/zinc/46/74/83/351467483.db2.gz FDDODSAXKRDLCR-UHFFFAOYSA-N 1 2 251.330 -0.015 50 30 CBEALO C[N@@H+]1CCN(c2ncc([N+](=O)[O-])cc2C#N)C[C@@H]1CO ZINC000585134837 355046674 /nfs/dbraw/zinc/04/66/74/355046674.db2.gz LPEXZVYYAOMQFG-LLVKDONJSA-N 1 2 277.284 -0.026 50 30 CBEALO C[N@H+]1CCN(c2ncc([N+](=O)[O-])cc2C#N)C[C@@H]1CO ZINC000585134837 355046679 /nfs/dbraw/zinc/04/66/79/355046679.db2.gz LPEXZVYYAOMQFG-LLVKDONJSA-N 1 2 277.284 -0.026 50 30 CBEALO CCN1CCN(C(=O)NC[C@@H](C)[NH+]2CCOCC2)CC1=O ZINC000329698820 220341419 /nfs/dbraw/zinc/34/14/19/220341419.db2.gz YYCKOJXFRBGDIX-GFCCVEGCSA-N 1 2 298.387 -0.215 50 30 CBEALO CC(=O)N1CC[N@@H+](Cc2cc(C#N)n(C)c2)C[C@@H](O)C1 ZINC000670469109 544793330 /nfs/dbraw/zinc/79/33/30/544793330.db2.gz KBLQUPGXCUHEOU-CQSZACIVSA-N 1 2 276.340 -0.078 50 30 CBEALO CC(=O)N1CC[N@H+](Cc2cc(C#N)n(C)c2)C[C@@H](O)C1 ZINC000670469109 544793334 /nfs/dbraw/zinc/79/33/34/544793334.db2.gz KBLQUPGXCUHEOU-CQSZACIVSA-N 1 2 276.340 -0.078 50 30 CBEALO N#Cc1ncn(CC(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000014144274 351339075 /nfs/dbraw/zinc/33/90/75/351339075.db2.gz KECKRKHCVXEPCQ-UHFFFAOYSA-N 1 2 297.322 -0.106 50 30 CBEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)OC)CC1 ZINC000072230320 351645410 /nfs/dbraw/zinc/64/54/10/351645410.db2.gz SPZMLKPVZCCFHA-UHFFFAOYSA-N 1 2 253.302 -0.490 50 30 CBEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)OC)CC1 ZINC000072230320 351645413 /nfs/dbraw/zinc/64/54/13/351645413.db2.gz SPZMLKPVZCCFHA-UHFFFAOYSA-N 1 2 253.302 -0.490 50 30 CBEALO C#CC[NH+]1CCN(c2cncc(OCCO)n2)CC1 ZINC000131881388 351889938 /nfs/dbraw/zinc/88/99/38/351889938.db2.gz UVFVIOTWLYVAJE-UHFFFAOYSA-N 1 2 262.313 -0.397 50 30 CBEALO C[N@@H+]1CCN(c2ncc([N+](=O)[O-])cc2C#N)C[C@H]1CO ZINC000585134838 355046381 /nfs/dbraw/zinc/04/63/81/355046381.db2.gz LPEXZVYYAOMQFG-NSHDSACASA-N 1 2 277.284 -0.026 50 30 CBEALO C[N@H+]1CCN(c2ncc([N+](=O)[O-])cc2C#N)C[C@H]1CO ZINC000585134838 355046383 /nfs/dbraw/zinc/04/63/83/355046383.db2.gz LPEXZVYYAOMQFG-NSHDSACASA-N 1 2 277.284 -0.026 50 30 CBEALO Cn1cc(C#N)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000177607242 189059534 /nfs/dbraw/zinc/05/95/34/189059534.db2.gz VDWCCGRDEIHJEG-UHFFFAOYSA-N 1 2 262.313 -0.041 50 30 CBEALO C=CCNC(=O)C[NH+]1CCN(c2ncccn2)CC1 ZINC000012790326 351334968 /nfs/dbraw/zinc/33/49/68/351334968.db2.gz STVPIBMILWTYQK-UHFFFAOYSA-N 1 2 261.329 -0.099 50 30 CBEALO N#Cc1cc(C[N@H+]2CC[C@H](S(N)(=O)=O)C2)ccn1 ZINC000611316469 355800408 /nfs/dbraw/zinc/80/04/08/355800408.db2.gz YTDXWOWVUPHAOD-NSHDSACASA-N 1 2 266.326 -0.184 50 30 CBEALO N#Cc1cc(C[N@@H+]2CC[C@H](S(N)(=O)=O)C2)ccn1 ZINC000611316469 355800411 /nfs/dbraw/zinc/80/04/11/355800411.db2.gz YTDXWOWVUPHAOD-NSHDSACASA-N 1 2 266.326 -0.184 50 30 CBEALO C[N@H+](CC(=O)NCCC#N)CC(=O)N1CCCC1 ZINC000040474043 220193807 /nfs/dbraw/zinc/19/38/07/220193807.db2.gz VFVJTVMQDAUBON-UHFFFAOYSA-N 1 2 252.318 -0.430 50 30 CBEALO C[N@@H+](CC(=O)NCCC#N)CC(=O)N1CCCC1 ZINC000040474043 220193811 /nfs/dbraw/zinc/19/38/11/220193811.db2.gz VFVJTVMQDAUBON-UHFFFAOYSA-N 1 2 252.318 -0.430 50 30 CBEALO C#CCNC(=O)CN1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC000032869528 411625210 /nfs/dbraw/zinc/62/52/10/411625210.db2.gz KOQVYOOZLMBRCY-LBPRGKRZSA-N 1 2 292.383 -0.980 50 30 CBEALO C#CC[NH+]1CCC(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 ZINC000049376224 419453658 /nfs/dbraw/zinc/45/36/58/419453658.db2.gz CZCRMZTWHFLRGM-LBPRGKRZSA-N 1 2 284.381 -0.365 50 30 CBEALO N#Cc1ccnc(N2CC[NH+](CC(=O)NC(N)=O)CC2)c1 ZINC000029444610 351373527 /nfs/dbraw/zinc/37/35/27/351373527.db2.gz REPKZQPJDMDCCA-UHFFFAOYSA-N 1 2 288.311 -0.730 50 30 CBEALO C#CCNC(=O)CN1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC000032869527 351381856 /nfs/dbraw/zinc/38/18/56/351381856.db2.gz KOQVYOOZLMBRCY-GFCCVEGCSA-N 1 2 292.383 -0.980 50 30 CBEALO Cc1nnsc1C(=O)NCC#CC[NH+]1CCOCC1 ZINC000075164864 351666880 /nfs/dbraw/zinc/66/68/80/351666880.db2.gz BAQBYJPYUPSUJK-UHFFFAOYSA-N 1 2 280.353 -0.088 50 30 CBEALO C#CCN(CC#CC)C(=O)NCC[NH+]1CCOCC1 ZINC000089914005 351735557 /nfs/dbraw/zinc/73/55/57/351735557.db2.gz KANYTIGIDNXWGD-UHFFFAOYSA-N 1 2 263.341 -0.013 50 30 CBEALO C=CC[N@@H+]1C[C@@]2([N+](=O)[O-])CNC(=O)[C@@]([N+](=O)[O-])(C1)C2 ZINC000169680412 351996544 /nfs/dbraw/zinc/99/65/44/351996544.db2.gz GGXPUXSHOHHDBU-UWVGGRQHSA-N 1 2 270.245 -0.961 50 30 CBEALO C=CC[N@H+]1C[C@@]2([N+](=O)[O-])CNC(=O)[C@@]([N+](=O)[O-])(C1)C2 ZINC000169680412 351996548 /nfs/dbraw/zinc/99/65/48/351996548.db2.gz GGXPUXSHOHHDBU-UWVGGRQHSA-N 1 2 270.245 -0.961 50 30 CBEALO N#Cc1cc(C[N@H+]2CC[C@@H](S(N)(=O)=O)C2)ccn1 ZINC000611316468 355800279 /nfs/dbraw/zinc/80/02/79/355800279.db2.gz YTDXWOWVUPHAOD-LLVKDONJSA-N 1 2 266.326 -0.184 50 30 CBEALO N#Cc1cc(C[N@@H+]2CC[C@@H](S(N)(=O)=O)C2)ccn1 ZINC000611316468 355800284 /nfs/dbraw/zinc/80/02/84/355800284.db2.gz YTDXWOWVUPHAOD-LLVKDONJSA-N 1 2 266.326 -0.184 50 30 CBEALO C#CC[NH+]1CCN(Cn2nnc3ccccc3c2=O)CC1 ZINC000040497210 174295458 /nfs/dbraw/zinc/29/54/58/174295458.db2.gz UZUACFBWFJGVDH-UHFFFAOYSA-N 1 2 283.335 0.000 50 30 CBEALO CC[C@H](CNc1ncc(C#N)c(N)n1)[NH+]1CCOCC1 ZINC000534638606 420412411 /nfs/dbraw/zinc/41/24/11/420412411.db2.gz MGAQYNUTYMVQOQ-LLVKDONJSA-N 1 2 276.344 -0.125 50 30 CBEALO Cn1c(=O)c(C#N)c(N2CCn3cc[nH+]c3C2)n(C)c1=O ZINC000097201517 294137236 /nfs/dbraw/zinc/13/72/36/294137236.db2.gz OQCPHGJCBBMJFW-UHFFFAOYSA-N 1 2 286.295 -0.828 50 30 CBEALO CS(=O)(=O)NC1CC[NH+](CC(=O)NCCC#N)CC1 ZINC000040477952 174283415 /nfs/dbraw/zinc/28/34/15/174283415.db2.gz AQIXVBMKUKLMNS-UHFFFAOYSA-N 1 2 288.373 -0.970 50 30 CBEALO CN(C)C(=O)C[N@@H+]1CCCN(c2nccnc2C#N)CC1 ZINC000080947083 544428418 /nfs/dbraw/zinc/42/84/18/544428418.db2.gz UBHOQJHZBICGBE-UHFFFAOYSA-N 1 2 288.355 -0.051 50 30 CBEALO CN(C)C(=O)C[N@H+]1CCCN(c2nccnc2C#N)CC1 ZINC000080947083 544428427 /nfs/dbraw/zinc/42/84/27/544428427.db2.gz UBHOQJHZBICGBE-UHFFFAOYSA-N 1 2 288.355 -0.051 50 30 CBEALO C#CC[NH+]1CCC(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000049376222 419454024 /nfs/dbraw/zinc/45/40/24/419454024.db2.gz CZCRMZTWHFLRGM-GFCCVEGCSA-N 1 2 284.381 -0.365 50 30 CBEALO N#Cc1nccnc1N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1 ZINC000670459482 544792474 /nfs/dbraw/zinc/79/24/74/544792474.db2.gz BXKFMMZSNKRENA-RYUDHWBXSA-N 1 2 275.312 -0.770 50 30 CBEALO N#Cc1cccnc1N1CCC[N@@H+](CC(N)=O)CC1 ZINC000054389032 351535895 /nfs/dbraw/zinc/53/58/95/351535895.db2.gz CQZQZSLPKZKLDI-UHFFFAOYSA-N 1 2 259.313 -0.049 50 30 CBEALO N#Cc1cccnc1N1CCC[N@H+](CC(N)=O)CC1 ZINC000054389032 351535899 /nfs/dbraw/zinc/53/58/99/351535899.db2.gz CQZQZSLPKZKLDI-UHFFFAOYSA-N 1 2 259.313 -0.049 50 30 CBEALO CC[C@@H](C)[N@@H+]1C[C@@]2([N+](=O)[O-])CNC(=O)[C@@]([N+](=O)[O-])(C1)C2 ZINC000169680417 351996863 /nfs/dbraw/zinc/99/68/63/351996863.db2.gz ZAOLTGUXSNIVKL-MIMYLULJSA-N 1 2 286.288 -0.349 50 30 CBEALO CC[C@@H](C)[N@H+]1C[C@@]2([N+](=O)[O-])CNC(=O)[C@@]([N+](=O)[O-])(C1)C2 ZINC000169680417 351996866 /nfs/dbraw/zinc/99/68/66/351996866.db2.gz ZAOLTGUXSNIVKL-MIMYLULJSA-N 1 2 286.288 -0.349 50 30 CBEALO O=C(Cn1cccn1)NCC#CC[NH+]1CCOCC1 ZINC000075164884 372769513 /nfs/dbraw/zinc/76/95/13/372769513.db2.gz TXYOTGUXDZXLGP-UHFFFAOYSA-N 1 2 262.313 -0.665 50 30 CBEALO C[N@@H+]1CCO[C@@H](CNC(=O)CCn2ccnn2)C1 ZINC000328970072 220329856 /nfs/dbraw/zinc/32/98/56/220329856.db2.gz BAMVAMGUMVTDMY-JTQLQIEISA-N 1 2 253.306 -0.045 50 30 CBEALO C[N@H+]1CCO[C@@H](CNC(=O)CCn2ccnn2)C1 ZINC000328970072 220329858 /nfs/dbraw/zinc/32/98/58/220329858.db2.gz BAMVAMGUMVTDMY-JTQLQIEISA-N 1 2 253.306 -0.045 50 30 CBEALO C#CCC[NH+]1CCN(S(=O)(=O)[C@@H]2CCOC2)CC1 ZINC000095960261 185043688 /nfs/dbraw/zinc/04/36/88/185043688.db2.gz ZKSZRHOCOTXYKD-GFCCVEGCSA-N 1 2 272.370 -0.254 50 30 CBEALO C#CCC[NH+]1CCN(S(=O)(=O)[C@H]2CCOC2)CC1 ZINC000095960262 185043720 /nfs/dbraw/zinc/04/37/20/185043720.db2.gz ZKSZRHOCOTXYKD-LBPRGKRZSA-N 1 2 272.370 -0.254 50 30 CBEALO O=C(NCC#CC[NH+]1CCOCC1)c1ccc[nH]c1=O ZINC000085470570 179076115 /nfs/dbraw/zinc/07/61/15/179076115.db2.gz QSCNGGWDLWOGOU-UHFFFAOYSA-N 1 2 275.308 -0.560 50 30 CBEALO CC(C)[NH2+]NC1=N[C@H]2C(=N1)C(=O)N(C)C(=O)N2C ZINC000025173852 351361638 /nfs/dbraw/zinc/36/16/38/351361638.db2.gz ASDZXRRIPZGMKF-NKWVEPMBSA-N 1 2 252.278 -0.851 50 30 CBEALO CNC(=O)C[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000044949613 351447988 /nfs/dbraw/zinc/44/79/88/351447988.db2.gz DLXUWTWNMBIABI-UHFFFAOYSA-N 1 2 259.313 -0.179 50 30 CBEALO C#CC[NH+]1CCN(C(=O)CCn2cc([N+](=O)[O-])cn2)CC1 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