smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCO[C@@H]1COCC[C@H]1NS(=O)(=O)c1ccccc1C#N ZINC000220531523 488445285 /nfs/dbraw/zinc/44/52/85/488445285.db2.gz LRYXRHDWYARVQR-HUUCEWRRSA-N 0 3 353.444 0.572 50 30 FCEAHN CN1CCC(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 ZINC000096511530 488491282 /nfs/dbraw/zinc/49/12/82/488491282.db2.gz YUVGOSNAUBZENM-UHFFFAOYSA-N 0 3 353.448 0.596 50 30 FCEAHN CN(C)CCNC(=O)CCc1cc2n(n1)CCN(c1cccc(C#N)n1)C2 ZINC000082127573 521779145 /nfs/dbraw/zinc/77/91/45/521779145.db2.gz LZSXYQNLJCVIMB-UHFFFAOYSA-N 0 3 367.457 0.780 50 30 FCEAHN CN(C)C1(CNc2c(=O)c(=O)c2N2CCN(CCC#N)CC2)CCCCC1 ZINC000101693752 524038129 /nfs/dbraw/zinc/03/81/29/524038129.db2.gz AEHPDEUKEQNVLQ-UHFFFAOYSA-N 0 3 373.501 0.995 50 30 FCEAHN Cn1cc(CN[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)c(=O)n(C)c1=O ZINC000068991375 208029285 /nfs/dbraw/zinc/02/92/85/208029285.db2.gz XRNRLQYLAFJXPM-OAHLLOKOSA-N 0 3 371.416 0.853 50 30 FCEAHN CN(C)[C@H]1CCN(CC(=O)NC2CCN(c3ncccc3C#N)CC2)C1 ZINC000223743312 132280007 /nfs/dbraw/zinc/28/00/07/132280007.db2.gz FFSVTVQMIWRTMC-KRWDZBQOSA-N 0 3 356.474 0.674 50 30 FCEAHN O=C([C@@H](O)CO)[C@@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000015922353 527612162 /nfs/dbraw/zinc/61/21/62/527612162.db2.gz BZVNQJMWJJOFFB-XCKKVAPASA-N 0 3 358.398 0.627 50 30 FCEAHN CC(C)(O)C#Cc1ccc(C(=O)NCCN2CCC[C@@H](C(N)=O)C2)cc1 ZINC000952986646 1206218449 /nfs/dbraw/zinc/21/84/49/1206218449.db2.gz HGBGBTURTWRMMZ-QGZVFWFLSA-N 0 3 357.454 0.736 50 30 FCEAHN Cc1nc2c(c(N3CCN(c4nccnc4C#N)CC3)n1)CCN(C)CC2 ZINC000065430241 205349671 /nfs/dbraw/zinc/34/96/71/205349671.db2.gz RKNNCXHMHYWQDI-UHFFFAOYSA-N 0 3 364.457 0.804 50 30 FCEAHN CN1CCN([C@H]2CCN(C(=O)c3ccc(C#N)nc3)C[C@H]2CCCO)CC1 ZINC000091412313 488463688 /nfs/dbraw/zinc/46/36/88/488463688.db2.gz INHYCRYNOCOPTD-MJGOQNOKSA-N 0 3 371.485 0.804 50 30 FCEAHN Cn1cc(CN2CCN(C)[C@@]3(C2)CCC(=O)N(CCO)CC3)cc1C#N ZINC000091616638 488466534 /nfs/dbraw/zinc/46/65/34/488466534.db2.gz FJBCGGFXGDQKIM-IBGZPJMESA-N 0 3 359.474 0.388 50 30 FCEAHN O=C([C@H](O)C(=CNNc1ccccc1)NNc1ccccc1)[C@@H](O)CO ZINC000107892860 527611875 /nfs/dbraw/zinc/61/18/75/527611875.db2.gz BZVNQJMWJJOFFB-QELBGXIZSA-N 0 3 358.398 0.627 50 30 FCEAHN CN(C)CCO[C@H]1CCOC[C@H]1NS(=O)(=O)c1ccccc1C#N ZINC000220109496 206396829 /nfs/dbraw/zinc/39/68/29/206396829.db2.gz LLHBKCNQKXASOS-CABCVRRESA-N 0 3 353.444 0.572 50 30 FCEAHN CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C(=O)NO ZINC000144488152 488692104 /nfs/dbraw/zinc/69/21/04/488692104.db2.gz GOCUUDXEOKIQRU-IXDOHACOSA-N 0 3 369.421 0.011 50 30 FCEAHN O=C([C@@H](O)CO)[C@@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000014712143 527611978 /nfs/dbraw/zinc/61/19/78/527611978.db2.gz BZVNQJMWJJOFFB-GYUTXDBCSA-N 0 3 358.398 0.627 50 30 FCEAHN COc1nccc(N2CCN(C3CCN(C)CC3)[C@@H](CCO)C2)c1C#N ZINC000072432938 537145726 /nfs/dbraw/zinc/14/57/26/537145726.db2.gz SGEPALPBEFQXMJ-INIZCTEOSA-N 0 3 359.474 0.929 50 30 FCEAHN COc1ccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1 ZINC000014159926 487569652 /nfs/dbraw/zinc/56/96/52/487569652.db2.gz UFXMVKHUVNCMOB-OAHLLOKOSA-N 0 3 357.414 0.679 50 30 FCEAHN C#Cc1ccc(CN2CC[C@@H](CNC(=O)N3CCOCC3)[C@H](O)C2)cc1 ZINC000072410931 488380182 /nfs/dbraw/zinc/38/01/82/488380182.db2.gz OHUPAEJOBFKMJS-RBUKOAKNSA-N 0 3 357.454 0.893 50 30 FCEAHN C[C@H](CCN1CCN(C)CC1)NC(=O)N1CC[C@@H](C(=O)N2CCCC2)C1 ZINC000329423673 489003220 /nfs/dbraw/zinc/00/32/20/489003220.db2.gz FVRRWSHUDZYBNV-IAGOWNOFSA-N 0 3 365.522 0.871 50 30 FCEAHN CC(C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)S(C)(=O)=O ZINC000048290201 208397540 /nfs/dbraw/zinc/39/75/40/208397540.db2.gz MXRXZLIXLYHVRZ-JTQLQIEISA-N 0 3 352.416 0.505 50 30 FCEAHN N#Cc1cccnc1N1CCN(C(=O)NCCCN2CCC[C@@H](O)C2)CC1 ZINC000426489427 489570845 /nfs/dbraw/zinc/57/08/45/489570845.db2.gz WAAIBNUGXALXQR-QGZVFWFLSA-N 0 3 372.473 0.632 50 30 FCEAHN CNS(=O)(=O)c1cccc(C(=O)C(C#N)C(=O)Nc2ccccn2)c1 ZINC000103555881 522305947 /nfs/dbraw/zinc/30/59/47/522305947.db2.gz QCPSBUSABBTYMQ-CYBMUJFWSA-N 0 3 358.379 0.951 50 30 FCEAHN N#Cc1cccc(C(=O)N[C@H]2CN[C@H](C(=O)NCC3(O)CCCCC3)C2)c1 ZINC000067692567 488355112 /nfs/dbraw/zinc/35/51/12/488355112.db2.gz VVKDKIHMRXPFAU-SJORKVTESA-N 0 3 370.453 0.830 50 30 FCEAHN Cn1cc(CN2CCN(C)[C@]3(C2)CCC(=O)N(CCO)CC3)cc1C#N ZINC000107663904 488517818 /nfs/dbraw/zinc/51/78/18/488517818.db2.gz FJBCGGFXGDQKIM-LJQANCHMSA-N 0 3 359.474 0.388 50 30 FCEAHN COc1cccc([C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)c1 ZINC000013002188 487559858 /nfs/dbraw/zinc/55/98/58/487559858.db2.gz CXEVSHSQWYHSLW-HNNXBMFYSA-N 0 3 357.414 0.679 50 30 FCEAHN CN(C)CCNC(=O)c1cc2n(n1)CCCN(c1ccc(C#N)cn1)C2 ZINC000065490149 488318391 /nfs/dbraw/zinc/31/83/91/488318391.db2.gz UILRQCPWLKIQPS-UHFFFAOYSA-N 0 3 353.430 0.851 50 30 FCEAHN CN(CCN1CCCN(Cc2ccc(C#N)cc2)CC1)S(C)(=O)=O ZINC000079109578 488427446 /nfs/dbraw/zinc/42/74/46/488427446.db2.gz AGAGHVBZXWLOSG-UHFFFAOYSA-N 0 3 350.488 0.957 50 30 FCEAHN C#CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1ccc(OC)cc1 ZINC000036102091 518299678 /nfs/dbraw/zinc/29/96/78/518299678.db2.gz IWYDMOXADRJJMU-IBGZPJMESA-N 0 3 362.470 0.840 50 30 FCEAHN C=CCN1C[C@H](C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)CC1=O ZINC000820474871 1245317748 /nfs/dbraw/zinc/31/77/48/1245317748.db2.gz QKLHBWNOUAPJCC-OAHLLOKOSA-N 0 3 362.474 0.353 50 30 FCEAHN C=CCn1c2ccccc2n(CC(=O)NC[C@@H]2CCCN2CC)c(=O)c1=O ZINC000033268714 487794680 /nfs/dbraw/zinc/79/46/80/487794680.db2.gz GEBPPGJGLRNRJX-HNNXBMFYSA-N 0 3 370.453 0.950 50 30 FCEAHN N#Cc1ccc(S(=O)(=O)NCCCN2CCC[C@@H](C(N)=O)C2)cc1 ZINC000058245594 488281558 /nfs/dbraw/zinc/28/15/58/488281558.db2.gz IUTABCAQNZDVKA-CQSZACIVSA-N 0 3 350.444 0.424 50 30 FCEAHN N#CCCNC(=O)CN1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000058245769 526461002 /nfs/dbraw/zinc/46/10/02/526461002.db2.gz MIEXWBVAFDPJFD-SFHVURJKSA-N 0 3 370.501 0.945 50 30 FCEAHN N#CCCNC(=O)CN1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000058245770 526461149 /nfs/dbraw/zinc/46/11/49/526461149.db2.gz MIEXWBVAFDPJFD-GOSISDBHSA-N 0 3 370.501 0.945 50 30 FCEAHN CC(C)N1CCN(CCNC(=O)N2CCCn3nc(C#N)cc3C2)CC1 ZINC000426531568 489573086 /nfs/dbraw/zinc/57/30/86/489573086.db2.gz JAJJJPJBXFEGRC-UHFFFAOYSA-N 0 3 359.478 0.696 50 30 FCEAHN COc1ccc(CN[C@H]2CC(=O)N(CCN3CCOCC3)C2)cc1C#N ZINC000083952971 524091286 /nfs/dbraw/zinc/09/12/86/524091286.db2.gz ITXKISGBVGCHHV-KRWDZBQOSA-N 0 3 358.442 0.590 50 30 FCEAHN CN(C)C(=O)N1CC[C@]2(O)CCN(Cc3ccc(C#CCO)cc3)C[C@@H]2C1 ZINC000091933382 210074495 /nfs/dbraw/zinc/07/44/95/210074495.db2.gz NYAYBWTZFCNNPA-TZIWHRDSSA-N 0 3 371.481 0.971 50 30 FCEAHN C=CCN1CC[C@@]2(CN(c3cncc(C(N)=O)n3)CCN2C)CCC1=O ZINC000107695768 132373503 /nfs/dbraw/zinc/37/35/03/132373503.db2.gz DKVMULVNTNNMMB-GOSISDBHSA-N 0 3 358.446 0.265 50 30 FCEAHN C=CCN1C[C@@H](C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)CC1=O ZINC000820474870 1245317755 /nfs/dbraw/zinc/31/77/55/1245317755.db2.gz QKLHBWNOUAPJCC-HNNXBMFYSA-N 0 3 362.474 0.353 50 30 FCEAHN CN(C)C1(CNc2c(=O)c(=O)c2N2CCN(CCC#N)CC2)CCCC1 ZINC000101692907 524037742 /nfs/dbraw/zinc/03/77/42/524037742.db2.gz WKYKPDVYHCLLPA-UHFFFAOYSA-N 0 3 359.474 0.605 50 30 FCEAHN CN1CCN([C@@H]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2O)CC1 ZINC000019720491 210157063 /nfs/dbraw/zinc/15/70/63/210157063.db2.gz QLYKDCMBMFGIDB-NHCUHLMSSA-N 0 3 371.525 0.992 50 30 FCEAHN COc1ccc(CN[C@@H]2CC(=O)N(CCN3CCOCC3)C2)cc1C#N ZINC000083952969 524084548 /nfs/dbraw/zinc/08/45/48/524084548.db2.gz ITXKISGBVGCHHV-QGZVFWFLSA-N 0 3 358.442 0.590 50 30 FCEAHN N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@@H]1[C@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]21 ZINC000101772465 526501125 /nfs/dbraw/zinc/50/11/25/526501125.db2.gz RWFPPHFEFUKAQS-YXISZKLHSA-N 0 3 374.391 0.948 50 30 FCEAHN Cn1cc(C#N)cc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCCO)C1 ZINC000095388511 488483171 /nfs/dbraw/zinc/48/31/71/488483171.db2.gz GDVWUXYWTGYHAD-MSOLQXFVSA-N 0 3 373.501 0.747 50 30 FCEAHN N#Cc1cccnc1N1CCN(C(=O)NCCCN2CCC[C@H](O)C2)CC1 ZINC000426489426 489571338 /nfs/dbraw/zinc/57/13/38/489571338.db2.gz 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CN(C)CCN1CC2(CCN(C(=O)c3ccc(C#N)nc3)CC2)OC1=O ZINC000077456944 488413941 /nfs/dbraw/zinc/41/39/41/488413941.db2.gz NEODOFFIANVDQV-UHFFFAOYSA-N 0 3 357.414 0.942 50 30 FCEAHN C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)CN1CCCN(C)CC1 ZINC000082138851 132197110 /nfs/dbraw/zinc/19/71/10/132197110.db2.gz LBXUAEHEJGANST-MRXNPFEDSA-N 0 3 369.469 0.759 50 30 FCEAHN C=CCN1CC[C@@]2(CN(c3ncccc3C(N)=O)CCN2C)CCC1=O ZINC000108414162 132373492 /nfs/dbraw/zinc/37/34/92/132373492.db2.gz SNPXAQVNAUNPQM-LJQANCHMSA-N 0 3 357.458 0.870 50 30 FCEAHN C#CCNC(=O)[C@@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)[C@@H](C)O ZINC000426504406 489571897 /nfs/dbraw/zinc/57/18/97/489571897.db2.gz CASHAAJGUGIFCV-QAPCUYQASA-N 0 3 372.469 0.449 50 30 FCEAHN CC(C)(O)C#Cc1ccc(C(=O)NCCN2CCC[C@H](C(N)=O)C2)cc1 ZINC000952986644 1206218144 /nfs/dbraw/zinc/21/81/44/1206218144.db2.gz HGBGBTURTWRMMZ-KRWDZBQOSA-N 0 3 357.454 0.736 50 30 FCEAHN COc1ccc([C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)cc1 ZINC000014159929 211079329 /nfs/dbraw/zinc/07/93/29/211079329.db2.gz UFXMVKHUVNCMOB-HNNXBMFYSA-N 0 3 357.414 0.679 50 30 FCEAHN C[C@H](CCN1CCN(C)CC1)NC(=O)N1CC[C@H](C(=O)N2CCCC2)C1 ZINC000329423681 489003659 /nfs/dbraw/zinc/00/36/59/489003659.db2.gz FVRRWSHUDZYBNV-SJORKVTESA-N 0 3 365.522 0.871 50 30 FCEAHN COc1nc2ccn(CCCN3CCC(C(N)=O)CC3)c(=O)c2cc1C#N ZINC000067560683 221259589 /nfs/dbraw/zinc/25/95/89/221259589.db2.gz LIMVJTJXSTXVMW-UHFFFAOYSA-N 0 3 369.425 0.864 50 30 FCEAHN NC(=O)CN1CC2(CCC1=O)CCN(Cc1ccc(C#CCO)cc1)CC2 ZINC000091526360 488464941 /nfs/dbraw/zinc/46/49/41/488464941.db2.gz MSEWIBVRLIJNBY-UHFFFAOYSA-N 0 3 369.465 0.720 50 30 FCEAHN CCS(=O)(=O)N1CCC(NC(=O)N[C@H](C)C2=CCN(C)CC2)CC1 ZINC000329339975 488995081 /nfs/dbraw/zinc/99/50/81/488995081.db2.gz OAVZZQRWFRIGPQ-CYBMUJFWSA-N 0 3 358.508 0.955 50 30 FCEAHN C#CCOC[C@H](O)CN(CCN1CCOCC1)Cc1ccc(OC)cc1 ZINC000036102093 518308583 /nfs/dbraw/zinc/30/85/83/518308583.db2.gz IWYDMOXADRJJMU-LJQANCHMSA-N 0 3 362.470 0.840 50 30 FCEAHN C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)CN1CCCN(C)CC1 ZINC000082138852 132196954 /nfs/dbraw/zinc/19/69/54/132196954.db2.gz LBXUAEHEJGANST-INIZCTEOSA-N 0 3 369.469 0.759 50 30 FCEAHN C=CCn1c2ccccc2n(CC(=O)NC[C@H]2CCCN2CC)c(=O)c1=O ZINC000033268713 487794819 /nfs/dbraw/zinc/79/48/19/487794819.db2.gz GEBPPGJGLRNRJX-OAHLLOKOSA-N 0 3 370.453 0.950 50 30 FCEAHN COc1cccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)N(C)C)c1 ZINC000013002186 220051945 /nfs/dbraw/zinc/05/19/45/220051945.db2.gz CXEVSHSQWYHSLW-OAHLLOKOSA-N 0 3 357.414 0.679 50 30 FCEAHN CN1CCN([C@H]2CN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2O)CC1 ZINC000215986702 488441129 /nfs/dbraw/zinc/44/11/29/488441129.db2.gz IHZMVTPUZHQGJT-PMACEKPBSA-N 0 3 357.498 0.602 50 30 FCEAHN C=CCN1CC[C@]2(CN(c3cncc(C(N)=O)n3)CCN2C)CCC1=O ZINC000092002454 534854238 /nfs/dbraw/zinc/85/42/38/534854238.db2.gz DKVMULVNTNNMMB-SFHVURJKSA-N 0 3 358.446 0.265 50 30 FCEAHN O=C([C@@H](O)CO)[C@@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000166137753 571145352 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