smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCC[N@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000101179091 349661517 /nfs/dbraw/zinc/66/15/17/349661517.db2.gz FTSCEGKYKXESFF-AJNGGQMLSA-N 1 1 289.416 0.496 10 30 CCEEMO C[N@H+]1CC[C@@H]2OCCN(C(=O)C3(C#N)CCC3)[C@@H]2C1 ZINC000408056366 260203676 /nfs/dbraw/zinc/20/36/76/260203676.db2.gz GOLQDVRPSYGIJV-NEPJUHHUSA-N 1 1 263.341 0.612 10 30 CCEEMO CCCCCCCCC[N@H+]1C[C@@H](O)[C@H](O)[C@H](O)[C@H]1CO ZINC000137837525 350439019 /nfs/dbraw/zinc/43/90/19/350439019.db2.gz FTSCEGKYKXESFF-TUVASFSCSA-N 1 1 289.416 0.496 10 30 CCEEMO C=CCNC(=O)CN1CC[N@H+](CCOCC)[C@@H](C)C1 ZINC000105834536 261316435 /nfs/dbraw/zinc/31/64/35/261316435.db2.gz QPFPSBMEEPPWTO-ZDUSSCGKSA-N 1 1 269.389 0.331 10 30 CCEEMO Cc1nnc(N2CC[C@H]3OCC[N@H+](C)[C@H]3C2)c(C#N)c1C ZINC000284961078 388785913 /nfs/dbraw/zinc/78/59/13/388785913.db2.gz KELFPKYPMVNLIF-UONOGXRCSA-N 1 1 287.367 0.874 10 30 CCEEMO CN(CCC#N)C(=O)CC[N@H+]1CCC[C@H]1CCCO ZINC000052759650 388927492 /nfs/dbraw/zinc/92/74/92/388927492.db2.gz CVVQOBVTZRWEMT-ZDUSSCGKSA-N 1 1 267.373 0.985 10 30 CCEEMO O=C(N[C@@H]1CC[N@H+](C2CC2)C1)N1CC[C@@H](CCO)C1 ZINC000329836720 389205540 /nfs/dbraw/zinc/20/55/40/389205540.db2.gz VEPHNDNEHUACHT-NWDGAFQWSA-N 1 1 267.373 0.841 10 30 CCEEMO C#C[C@H](C)NC(=O)[C@H]1CC(=O)N(C[C@H]2CCC[N@@H+]2CC)C1 ZINC000248465490 389246134 /nfs/dbraw/zinc/24/61/34/389246134.db2.gz CKYKRLWBYTVQTA-MELADBBJSA-N 1 1 291.395 0.457 10 30 CCEEMO N#CCCC[N@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135750126 389262036 /nfs/dbraw/zinc/26/20/36/389262036.db2.gz LVGSDLKUVVZVKX-LBPRGKRZSA-N 1 1 271.386 0.790 10 30 CCEEMO N#CCCC[N@@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135750126 389262040 /nfs/dbraw/zinc/26/20/40/389262040.db2.gz LVGSDLKUVVZVKX-LBPRGKRZSA-N 1 1 271.386 0.790 10 30 CCEEMO CC[C@@H](O)C[NH+]1CCN(C(=O)C2(C#N)CCOCC2)CC1 ZINC000171764600 389480742 /nfs/dbraw/zinc/48/07/42/389480742.db2.gz SCRBZASABJXOEI-CYBMUJFWSA-N 1 1 295.383 0.222 10 30 CCEEMO C=CCNC(=O)NC(=O)C[N@@H+]1CCCC[C@@H](CO)C1 ZINC000374051173 389540593 /nfs/dbraw/zinc/54/05/93/389540593.db2.gz QAOBCNDIXHSZJT-LLVKDONJSA-N 1 1 269.345 0.093 10 30 CCEEMO CC(=O)N1CCN(C(=O)[C@H](C)[NH2+][C@H]2CCC[C@H]2C#N)CC1 ZINC000408199375 389834442 /nfs/dbraw/zinc/83/44/42/389834442.db2.gz RLUANRLPTOJAMA-UBHSHLNASA-N 1 1 292.383 0.347 10 30 CCEEMO C[C@H]1CN(C(=O)CCCC#N)C[C@H]1[NH+]1CCOCC1 ZINC000408235938 389836581 /nfs/dbraw/zinc/83/65/81/389836581.db2.gz MEDDGDUOARFPKO-QWHCGFSZSA-N 1 1 265.357 0.859 10 30 CCEEMO C[C@@H](O)C[N@H+]1CCN(C(=O)CC(C)(C)C#N)C[C@H]1C ZINC000408273047 389839538 /nfs/dbraw/zinc/83/95/38/389839538.db2.gz MVAQHCAEOQVSLT-VXGBXAGGSA-N 1 1 267.373 0.840 10 30 CCEEMO CCCCCCCCC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO ZINC000256104993 397439476 /nfs/dbraw/zinc/43/94/76/397439476.db2.gz FTSCEGKYKXESFF-BARDWOONSA-N 1 1 289.416 0.496 10 30 CCEEMO C[C@@H](O)C[NH+]1CCN(C(=O)N[C@H]2CSC2(C)C)CC1 ZINC000329382144 287087613 /nfs/dbraw/zinc/08/76/13/287087613.db2.gz OGMZIEYTMSTISE-MNOVXSKESA-N 1 1 287.429 0.793 10 30 CCEEMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)C/C(N)=N/O ZINC000037338581 173139170 /nfs/dbraw/zinc/13/91/70/173139170.db2.gz OVURQEZEIBRWSO-SNVBAGLBSA-N 1 1 256.350 0.504 10 30 CCEEMO CC[C@@H]1CN(C(=O)C2(C#N)CCC2)CC[N@@H+]1C[C@H](C)O ZINC000408111057 260236138 /nfs/dbraw/zinc/23/61/38/260236138.db2.gz YTWXJDXIKBGDGA-QWHCGFSZSA-N 1 1 279.384 0.984 10 30 CCEEMO CC[C@@H]1CN(C(=O)C2(C#N)CCC2)CC[N@H+]1C[C@H](C)O ZINC000408111057 260236139 /nfs/dbraw/zinc/23/61/39/260236139.db2.gz YTWXJDXIKBGDGA-QWHCGFSZSA-N 1 1 279.384 0.984 10 30 CCEEMO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1CCCO ZINC000052762835 261131347 /nfs/dbraw/zinc/13/13/47/261131347.db2.gz RRIGLXFDQGKJNP-LLVKDONJSA-N 1 1 269.345 0.235 10 30 CCEEMO C=CCNC(=O)CN1CC[N@@H+](CCOCC)[C@@H](C)C1 ZINC000105834536 261316433 /nfs/dbraw/zinc/31/64/33/261316433.db2.gz QPFPSBMEEPPWTO-ZDUSSCGKSA-N 1 1 269.389 0.331 10 30 CCEEMO COCC[N@@H+]1CCN([C@@H](C)C(=O)N(C)CCC#N)C[C@H]1C ZINC000105833079 261316674 /nfs/dbraw/zinc/31/66/74/261316674.db2.gz CQTBBYCFALTGOF-KGLIPLIRSA-N 1 1 296.415 0.399 10 30 CCEEMO COCC[N@H+]1CCN([C@@H](C)C(=O)N(C)CCC#N)C[C@H]1C ZINC000105833079 261316676 /nfs/dbraw/zinc/31/66/76/261316676.db2.gz CQTBBYCFALTGOF-KGLIPLIRSA-N 1 1 296.415 0.399 10 30 CCEEMO CC[N@@H+]1CC[C@H](NS(=O)(=O)c2cnc(C)c(C#N)c2)C1 ZINC000390092893 262118853 /nfs/dbraw/zinc/11/88/53/262118853.db2.gz WFDHVVJOUKSRQU-LBPRGKRZSA-N 1 1 294.380 0.634 10 30 CCEEMO CC[N@H+]1CC[C@H](NS(=O)(=O)c2cnc(C)c(C#N)c2)C1 ZINC000390092893 262118854 /nfs/dbraw/zinc/11/88/54/262118854.db2.gz WFDHVVJOUKSRQU-LBPRGKRZSA-N 1 1 294.380 0.634 10 30 CCEEMO C[C@H](C(=O)N(C)CCC#N)N1CCC[N@H+](C2CC2)CC1 ZINC000172542283 329137131 /nfs/dbraw/zinc/13/71/31/329137131.db2.gz MFRHUFTYVDFRQD-CYBMUJFWSA-N 1 1 278.400 0.917 10 30 CCEEMO C[C@H](C(=O)N(C)CCC#N)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000177758481 329186714 /nfs/dbraw/zinc/18/67/14/329186714.db2.gz KXYVMRWUDXHDHD-ZIAGYGMSSA-N 1 1 278.400 0.917 10 30 CCEEMO CN(CCC#N)C(=O)CC[N@H+]1CCCN(C2CC2)CC1 ZINC000181553215 329234331 /nfs/dbraw/zinc/23/43/31/329234331.db2.gz OKHISGLAXZGRJC-UHFFFAOYSA-N 1 1 278.400 0.919 10 30 CCEEMO CN(CCC#N)C(=O)CCN1CCC[N@@H+](C2CC2)CC1 ZINC000181553215 329234332 /nfs/dbraw/zinc/23/43/32/329234332.db2.gz OKHISGLAXZGRJC-UHFFFAOYSA-N 1 1 278.400 0.919 10 30 CCEEMO CN(CCC#N)C(=O)CCN1CCC[N@H+](C2CC2)CC1 ZINC000181553215 329234333 /nfs/dbraw/zinc/23/43/33/329234333.db2.gz OKHISGLAXZGRJC-UHFFFAOYSA-N 1 1 278.400 0.919 10 30 CCEEMO C[NH+]=C(NC[C@@H]1CCC[N@@H+]1C)N[C@H]1CC[NH+](C2CC2)C1 ZINC000262779820 330031066 /nfs/dbraw/zinc/03/10/66/330031066.db2.gz LGWGBQQDENUURD-JSGCOSHPSA-N 1 1 279.432 0.482 10 30 CCEEMO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000227379251 333282179 /nfs/dbraw/zinc/28/21/79/333282179.db2.gz HJVPQEUHNQDWIX-WFASDCNBSA-N 1 1 295.383 0.625 10 30 CCEEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)c2ccc(C#N)cn2)C[C@@H]1C ZINC000174323401 335152848 /nfs/dbraw/zinc/15/28/48/335152848.db2.gz QBCCGQJRMIUUNM-NWDGAFQWSA-N 1 1 288.351 0.480 10 30 CCEEMO C[C@@H](O)C[N@H+]1CCN(C(=O)c2ccc(C#N)cn2)C[C@@H]1C ZINC000174323401 335152850 /nfs/dbraw/zinc/15/28/50/335152850.db2.gz QBCCGQJRMIUUNM-NWDGAFQWSA-N 1 1 288.351 0.480 10 30 CCEEMO COCC[N@@H+]1CCN(C(=O)C2(C#N)CCC2)C[C@@H]1C ZINC000135462518 334130522 /nfs/dbraw/zinc/13/05/22/334130522.db2.gz DZJHKUPQOYCNFK-LBPRGKRZSA-N 1 1 265.357 0.859 10 30 CCEEMO COCC[N@H+]1CCN(C(=O)C2(C#N)CCC2)C[C@@H]1C ZINC000135462518 334130523 /nfs/dbraw/zinc/13/05/23/334130523.db2.gz DZJHKUPQOYCNFK-LBPRGKRZSA-N 1 1 265.357 0.859 10 30 CCEEMO N#CCc1ccc(NC(=O)C[N@H+]2CC[C@H](O)C2)cc1 ZINC000061708552 526483428 /nfs/dbraw/zinc/48/34/28/526483428.db2.gz UYSVNTCQNHOFON-ZDUSSCGKSA-N 1 1 259.309 0.758 10 30 CCEEMO N#CCc1ccc(NC(=O)C[N@@H+]2CC[C@H](O)C2)cc1 ZINC000061708552 526483433 /nfs/dbraw/zinc/48/34/33/526483433.db2.gz UYSVNTCQNHOFON-ZDUSSCGKSA-N 1 1 259.309 0.758 10 30 CCEEMO N/C(=N/O)c1ncccc1C[N@H+]1CCC[C@@H](O)C1 ZINC000061657592 526802802 /nfs/dbraw/zinc/80/28/02/526802802.db2.gz GGBCHLVMMAQCRM-SNVBAGLBSA-N 1 1 250.302 0.133 10 30 CCEEMO C=CCN(CC=C)C(=O)C[N@H+]1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000227748459 637034782 /nfs/dbraw/zinc/03/47/82/637034782.db2.gz NCLDMFVSUGMILK-QWHCGFSZSA-N 1 1 280.368 0.928 10 30 CCEEMO C[C@@H](CC#N)N(C)S(=O)(=O)N(C)C[C@@H]1CC[N@@H+](C)C1 ZINC000407975510 260138891 /nfs/dbraw/zinc/13/88/91/260138891.db2.gz QMNZYKKLLOAFQP-NWDGAFQWSA-N 1 1 288.417 0.349 10 30 CCEEMO C[C@@H](CC#N)N(C)S(=O)(=O)N(C)C[C@H]1CC[N@@H+](C)C1 ZINC000407975512 260138943 /nfs/dbraw/zinc/13/89/43/260138943.db2.gz QMNZYKKLLOAFQP-RYUDHWBXSA-N 1 1 288.417 0.349 10 30 CCEEMO C#CC[NH2+]CC(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000095081682 349589011 /nfs/dbraw/zinc/58/90/11/349589011.db2.gz GMLMRGVOHGXYAS-UHFFFAOYSA-N 1 1 263.253 0.765 10 30 CCEEMO C#CC[N@H+](C)C[C@H](O)CN1C(=O)c2ccccc2C1=O ZINC000143095715 350458163 /nfs/dbraw/zinc/45/81/63/350458163.db2.gz IIHZTGISODIKBZ-NSHDSACASA-N 1 1 272.304 0.209 10 30 CCEEMO CC[C@H]1CN(C(=O)NC[C@H](C)C#N)CC[N@H+]1CCOC ZINC000248449824 352440814 /nfs/dbraw/zinc/44/08/14/352440814.db2.gz OQKLUSRHDMBHGD-OLZOCXBDSA-N 1 1 282.388 0.898 10 30 CCEEMO C[N@H+]1CC[C@@]2(CCN(C(=O)C3(C#N)CCOCC3)C2)C1 ZINC000368312034 357329918 /nfs/dbraw/zinc/32/99/18/357329918.db2.gz HXRJZMYOUDZEHK-CQSZACIVSA-N 1 1 277.368 0.861 10 30 CCEEMO CC[N@H+]1CCC[C@H](NC(=O)N[C@H](C)Cn2cncn2)C1 ZINC000328762050 389136078 /nfs/dbraw/zinc/13/60/78/389136078.db2.gz YVCBMXISRRUNNA-NEPJUHHUSA-N 1 1 280.376 0.655 10 30 CCEEMO C#CCNC(=O)[C@@H](C)N(C)C[C@H]1CCC[N@@H+]1CC ZINC000245479988 389209907 /nfs/dbraw/zinc/20/99/07/389209907.db2.gz WWLLRJKYCPSSBP-CHWSQXEVSA-N 1 1 251.374 0.540 10 30 CCEEMO C=CCNC(=O)CNC(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000245939274 389221120 /nfs/dbraw/zinc/22/11/20/389221120.db2.gz YJUZZVNWLSYFCJ-NWDGAFQWSA-N 1 1 282.388 0.317 10 30 CCEEMO C=CCC[C@H](O)C[N@@H+]1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000246001125 389222693 /nfs/dbraw/zinc/22/26/93/389222693.db2.gz ITVFMVFBVZVBSZ-MJBXVCDLSA-N 1 1 256.390 0.700 10 30 CCEEMO C=CCC[C@H](O)CN1CC[N@@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000246001125 389222696 /nfs/dbraw/zinc/22/26/96/389222696.db2.gz ITVFMVFBVZVBSZ-MJBXVCDLSA-N 1 1 256.390 0.700 10 30 CCEEMO C=CCC[C@H](O)CN1CC[N@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000246001125 389222698 /nfs/dbraw/zinc/22/26/98/389222698.db2.gz ITVFMVFBVZVBSZ-MJBXVCDLSA-N 1 1 256.390 0.700 10 30 CCEEMO C#CCNC(=O)[C@@H](C)N1CC[N@@H+](CCOCC)[C@H](C)C1 ZINC000247154961 389237336 /nfs/dbraw/zinc/23/73/36/389237336.db2.gz LXUWXKRGHXMWTH-ZIAGYGMSSA-N 1 1 281.400 0.167 10 30 CCEEMO C#CCNC(=O)[C@@H](C)N1CC[N@H+](CCOCC)[C@H](C)C1 ZINC000247154961 389237337 /nfs/dbraw/zinc/23/73/37/389237337.db2.gz LXUWXKRGHXMWTH-ZIAGYGMSSA-N 1 1 281.400 0.167 10 30 CCEEMO C[N@H+]1CC[C@H]2[C@@H](CCCN2S(=O)(=O)CCC#N)C1 ZINC000408460305 389353556 /nfs/dbraw/zinc/35/35/56/389353556.db2.gz NDMSLTZLPPYOJY-RYUDHWBXSA-N 1 1 271.386 0.646 10 30 CCEEMO COCC[N@@H+]1CCN(C(=O)NC[C@@H](C)C#N)C[C@@H]1C ZINC000182809261 389718377 /nfs/dbraw/zinc/71/83/77/389718377.db2.gz SJRNHRLUGJCOPQ-RYUDHWBXSA-N 1 1 268.361 0.508 10 30 CCEEMO COCC[N@H+]1CCN(C(=O)NC[C@@H](C)C#N)C[C@@H]1C ZINC000182809261 389718381 /nfs/dbraw/zinc/71/83/81/389718381.db2.gz SJRNHRLUGJCOPQ-RYUDHWBXSA-N 1 1 268.361 0.508 10 30 CCEEMO C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398887227 389786421 /nfs/dbraw/zinc/78/64/21/389786421.db2.gz YORFWBPIJGCDMU-CYDGBPFRSA-N 1 1 250.342 0.217 10 30 CCEEMO C[NH+]1CCN(CN(O)C(=O)c2ccc(F)cc2)CC1 ZINC000022593515 171392931 /nfs/dbraw/zinc/39/29/31/171392931.db2.gz CWQLKDMTAQKSEX-UHFFFAOYSA-N 1 1 267.304 0.862 10 30 CCEEMO O=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000329821615 545026751 /nfs/dbraw/zinc/02/67/51/545026751.db2.gz YSPWDIPBAOCMQD-GVXVVHGQSA-N 1 1 267.373 0.888 10 30 CCEEMO CN(CCC#N)S(=O)(=O)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000408007086 260170584 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