smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1 ZINC000007436814 204241667 /nfs/dbraw/zinc/24/16/67/204241667.db2.gz CSHNGKOMAPCEDA-AWEZNQCLSA-N 0 3 389.521 3.102 40 30 GGEBHN C#CCOc1cccc(CN2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)c1 ZINC000012667736 518330609 /nfs/dbraw/zinc/33/06/09/518330609.db2.gz UGJZOXLPQUEIHH-SFHVURJKSA-N 0 3 375.476 3.012 40 30 GGEBHN CN1CCC(N=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)CC1 ZINC000006949815 523748603 /nfs/dbraw/zinc/74/86/03/523748603.db2.gz BWCWOFAWDHAFPT-UHFFFAOYSA-N 0 3 380.500 3.099 40 30 GGEBHN O[C@@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100238849 527652543 /nfs/dbraw/zinc/65/25/43/527652543.db2.gz JCPBHMJKUXYFQE-NSHDSACASA-N 0 3 395.290 3.325 40 30 GGEBHN COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000001617369 570266051 /nfs/dbraw/zinc/26/60/51/570266051.db2.gz FSYUBUCFECOFOM-CYBMUJFWSA-N 0 3 396.384 3.028 40 30 GGEBHN COc1ccccc1CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21 ZINC000006623806 570323083 /nfs/dbraw/zinc/32/30/83/570323083.db2.gz AQSSCMNLIVYIHH-GYQXVMMRSA-N 0 3 385.504 3.312 40 30 GGEBHN COc1ccc(-c2nc(SCC(=O)C(C#N)c3nc(C)cs3)n[nH]2)cc1 ZINC000007977048 570349073 /nfs/dbraw/zinc/34/90/73/570349073.db2.gz IZLRNMQVDCZDCI-ZDUSSCGKSA-N 0 3 385.474 3.214 40 30 GGEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000000883094 570508520 /nfs/dbraw/zinc/50/85/20/570508520.db2.gz YFKFDNPLSDUNJK-QGZVFWFLSA-N 0 3 375.428 3.475 40 30 GGEBHN N#Cc1cccc(CN2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3cccnc3)c2=O)c1 ZINC000020503261 575369707 /nfs/dbraw/zinc/36/97/07/575369707.db2.gz UIJGKVJKZOIJNU-PZJWPPBQSA-N 0 3 382.467 3.401 40 30 biogenic,in-vitro GGEBHN N#Cc1cccc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4cccnc4)c23)c1 ZINC000020503458 575369922 /nfs/dbraw/zinc/36/99/22/575369922.db2.gz XMHIBLXWEUYDBY-PZJWPPBQSA-N 0 3 382.467 3.401 40 30 biogenic,in-vitro GGEBHN CCn1ncc(C(C#N)c2nc3ccccc3s2)c(Br)c1=O ZINC000003268579 1398331178 /nfs/dbraw/zinc/33/11/78/1398331178.db2.gz OWXDMZAQRKFNAW-SECBINFHSA-N 0 3 375.251 3.291 40 30 GGEBHN C=CCc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OCC)c1O ZINC000012117012 206245487 /nfs/dbraw/zinc/24/54/87/206245487.db2.gz FLOPHNDMROQXBZ-LIMIJEPZSA-N 0 3 397.519 3.268 40 30 GGEBHN CCOc1ccc2[nH]c(=O)c(CC(C#N)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000009669195 206334440 /nfs/dbraw/zinc/33/44/40/206334440.db2.gz BDZAKKKNVKYLMJ-HNNXBMFYSA-N 0 3 379.391 3.387 40 30 GGEBHN COc1cccc(N2CCN(C3CCN(Cc4ccc(C#N)s4)CC3)CC2)c1 ZINC000244983807 209027811 /nfs/dbraw/zinc/02/78/11/209027811.db2.gz IRUHGKVVKZGFES-UHFFFAOYSA-N 0 3 396.560 3.415 40 30 GGEBHN C=CCn1c2ccccc2nc1N1CCC(C(=O)NC[C@@H]2CCCN2CC)CC1 ZINC000019527228 519268059 /nfs/dbraw/zinc/26/80/59/519268059.db2.gz RGWJDQDNWMDRMW-IBGZPJMESA-N 0 3 395.551 3.039 40 30 GGEBHN C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)N1CCN(C)CC1)C2 ZINC000049171866 519282626 /nfs/dbraw/zinc/28/26/26/519282626.db2.gz ANMMIERXEPKFIR-SFTDATJTSA-N 0 3 394.563 3.203 40 30 biogenic,in-vitro GGEBHN CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)N1CCOCC1)C2 ZINC000049171732 519346419 /nfs/dbraw/zinc/34/64/19/519346419.db2.gz GZPJHZWJGQNMPM-SFTDATJTSA-N 0 3 393.531 3.125 40 30 biogenic,in-vitro GGEBHN CN(CCC#N)c1ccc(CNC[C@H]2CN(Cc3ccccc3)CCO2)cc1 ZINC000009338990 522672747 /nfs/dbraw/zinc/67/27/47/522672747.db2.gz KRWTWZSWUMUXAB-QHCPKHFHSA-N 0 3 378.520 3.027 40 30 GGEBHN CCC1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O ZINC000004538014 564204364 /nfs/dbraw/zinc/20/43/64/564204364.db2.gz FEKACBVPLHMFNN-QFPXGYFVSA-N 0 3 378.450 3.429 40 30 GGEBHN C#CCOc1ccc(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cc1 ZINC000012344194 570236741 /nfs/dbraw/zinc/23/67/41/570236741.db2.gz FKQYYVFAKOTRKN-UHFFFAOYSA-N 0 3 380.463 3.465 40 30 GGEBHN CCCCCCCCCCCCCCOC[C@@H](O)CN(CCO)CCO ZINC000104209391 570299428 /nfs/dbraw/zinc/29/94/28/570299428.db2.gz AYXJWIQFIIVOFR-NRFANRHFSA-N 0 3 375.594 3.352 40 30 GGEBHN COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000006424513 570479954 /nfs/dbraw/zinc/47/99/54/570479954.db2.gz FSYUBUCFECOFOM-ZDUSSCGKSA-N 0 3 396.384 3.028 40 30 GGEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000000883091 570508617 /nfs/dbraw/zinc/50/86/17/570508617.db2.gz FGLLXXWQVBUSNU-KRWDZBQOSA-N 0 3 375.428 3.475 40 30 GGEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000000883092 570508735 /nfs/dbraw/zinc/50/87/35/570508735.db2.gz FGLLXXWQVBUSNU-QGZVFWFLSA-N 0 3 375.428 3.475 40 30 GGEBHN Cc1cc(CN2CCC[C@@]3(CCCN3C(=O)c3ccc(C#N)cc3)CC2)n(C)n1 ZINC000585100652 570710760 /nfs/dbraw/zinc/71/07/60/570710760.db2.gz RWKFZGIMGNPGGX-HSZRJFAPSA-N 0 3 391.519 3.261 40 30 GGEBHN Cc1cc(CN2CCC[C@]3(CCCN3C(=O)c3ccc(C#N)cc3)CC2)n(C)n1 ZINC000585100653 570710802 /nfs/dbraw/zinc/71/08/02/570710802.db2.gz RWKFZGIMGNPGGX-QHCPKHFHSA-N 0 3 391.519 3.261 40 30 GGEBHN COc1ccccc1NC(=O)CCN1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000025934010 571002202 /nfs/dbraw/zinc/00/22/02/571002202.db2.gz JMFVQZNIXLIPSZ-UHFFFAOYSA-N 0 3 392.503 3.103 40 30 GGEBHN CCO/C=N/S(=O)(=O)c1ccc(N2CC=C(c3ccc(Cl)cc3)N2)cc1 ZINC000255189437 1433878172 /nfs/dbraw/zinc/87/81/72/1433878172.db2.gz PWWHQPSHHXCYLM-DEDYPNTBSA-N 0 3 391.880 3.459 40 30 GGEBHN Cc1nc(C2CCN(Cc3cccc(C#N)c3)CC2)nc(N2CCOCC2)c1C ZINC000019555312 210260639 /nfs/dbraw/zinc/26/06/39/210260639.db2.gz MIPUBQAJOVJJFV-UHFFFAOYSA-N 0 3 391.519 3.181 40 30 GGEBHN Cn1c(/C=C2\CCc3cc(OCCN4CCCC4)ccc3C2=O)ncc1[N+](=O)[O-] ZINC000001562701 209332026 /nfs/dbraw/zinc/33/20/26/209332026.db2.gz OYUDSPXGVQGDNZ-DTQAZKPQSA-N 0 3 396.447 3.015 40 30 GGEBHN C#CCOc1cccc(CN2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)c1 ZINC000012667730 518331242 /nfs/dbraw/zinc/33/12/42/518331242.db2.gz UGJZOXLPQUEIHH-GOSISDBHSA-N 0 3 375.476 3.012 40 30 GGEBHN C=CCN1CCN(C(=O)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H](CC(C)C)N2)CC1 ZINC000049172021 518864259 /nfs/dbraw/zinc/86/42/59/518864259.db2.gz QJPNGVVPSYDWRR-SFTDATJTSA-N 0 3 380.536 3.100 40 30 biogenic,in-vitro GGEBHN C=CCNCc1ccc(OCC(=O)Nc2ccc(C(=O)OCC)cc2)c(OC)c1 ZINC000036612279 518952189 /nfs/dbraw/zinc/95/21/89/518952189.db2.gz SEONSNPRPVSDEN-UHFFFAOYSA-N 0 3 398.459 3.165 40 30 GGEBHN C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)N1CCOCC1)C2 ZINC000049171869 519283382 /nfs/dbraw/zinc/28/33/82/519283382.db2.gz VMZGAMVWOWTBEO-PMACEKPBSA-N 0 3 381.520 3.288 40 30 biogenic,in-vitro GGEBHN CN(CCC#N)c1ccc(CNCc2ccccc2CN2CCOCC2)cc1 ZINC000012567114 522674301 /nfs/dbraw/zinc/67/43/01/522674301.db2.gz APSNTZKHOOXJOI-UHFFFAOYSA-N 0 3 378.520 3.158 40 30 GGEBHN C=CC[N-]C(=S)C(C(=O)c1ccccc1Br)[n+]1ccccc1 ZINC000012656357 564270753 /nfs/dbraw/zinc/27/07/53/564270753.db2.gz SQWNPVOMGNWSEN-UHFFFAOYSA-O 0 3 376.299 3.451 40 30 GGEBHN C#CCOc1ccccc1CN1CCC(NC(C)=O)(c2ccc(F)cc2)CC1 ZINC000012344690 570237121 /nfs/dbraw/zinc/23/71/21/570237121.db2.gz ACRSHBSLNXRIHL-UHFFFAOYSA-N 0 3 380.463 3.465 40 30 GGEBHN COc1ccc(-c2nc(SCC(=O)C(C#N)c3nc(C)cs3)n[nH]2)cc1 ZINC000007977052 570349092 /nfs/dbraw/zinc/34/90/92/570349092.db2.gz IZLRNMQVDCZDCI-CYBMUJFWSA-N 0 3 385.474 3.214 40 30 GGEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000000883099 570508789 /nfs/dbraw/zinc/50/87/89/570508789.db2.gz LKDPIFMYMTVSIN-KRWDZBQOSA-N 0 3 375.428 3.475 40 30 GGEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000000883093 570508825 /nfs/dbraw/zinc/50/88/25/570508825.db2.gz YFKFDNPLSDUNJK-KRWDZBQOSA-N 0 3 375.428 3.475 40 30 GGEBHN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1[N+](=O)[O-] ZINC000059370326 570655640 /nfs/dbraw/zinc/65/56/40/570655640.db2.gz NIPDFTHODBMOBJ-KRWDZBQOSA-N 0 3 376.368 3.336 40 30 GGEBHN N#Cc1ccc(CN2CCCN(CCC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000025933991 571002325 /nfs/dbraw/zinc/00/23/25/571002325.db2.gz KWUZPAFLIWTSJZ-UHFFFAOYSA-N 0 3 380.467 3.234 40 30 GGEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C)cc1Br ZINC000008254616 291123774 /nfs/dbraw/zinc/12/37/74/291123774.db2.gz IGCXCTNBCOLBCF-SOUVJXGZSA-N 0 3 392.366 3.388 40 30 biogenic,in-vitro GGEBHN C=CCOc1c(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cccc1OC ZINC000019291464 212104191 /nfs/dbraw/zinc/10/41/91/212104191.db2.gz CEBMZQGRHNZBEB-VSOVRNOCSA-N 0 3 383.492 3.008 40 30 GGEBHN CN(Cc1cccnc1)[C@@H]1COC2(C1)CCN(Cc1cccc(C#N)c1)CC2 ZINC000096220853 222398896 /nfs/dbraw/zinc/39/88/96/222398896.db2.gz DQQCLTKHZWKBNF-QFIPXVFZSA-N 0 3 376.504 3.209 40 30 GGEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000000883100 534179832 /nfs/dbraw/zinc/17/98/32/534179832.db2.gz LKDPIFMYMTVSIN-QGZVFWFLSA-N 0 3 375.428 3.475 40 30 GGEBHN C=CCc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc(OCC)c1OCC ZINC000409346497 527229248 /nfs/dbraw/zinc/22/92/48/527229248.db2.gz LBUDSCOLHAXWFI-HJWRWDBZSA-N 0 3 387.392 3.492 40 30 GGEBHN COc1ccccc1CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000006623803 570322960 /nfs/dbraw/zinc/32/29/60/570322960.db2.gz AQSSCMNLIVYIHH-SGPZBQGBSA-N 0 3 385.504 3.312 40 30 GGEBHN CCOC(=O)C(C#N)[C@H](c1ccc(OC)cc1)N1CCN(c2ccccc2)CC1 ZINC000031659635 570505434 /nfs/dbraw/zinc/50/54/34/570505434.db2.gz JBJKHDDJGFHUBZ-VXKWHMMOSA-N 0 3 393.487 3.261 40 30 GGEBHN C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN(CCO)Cc1ccccc1 ZINC000004028009 570613324 /nfs/dbraw/zinc/61/33/24/570613324.db2.gz VTCCECULTVEOLP-BLLLPLFDSA-N 0 3 399.531 3.008 40 30 GGEBHN C=CCn1c2ccccc2nc1N1CCC(C(=O)NC[C@H]2CCCN2CC)CC1 ZINC000019527227 519267101 /nfs/dbraw/zinc/26/71/01/519267101.db2.gz RGWJDQDNWMDRMW-LJQANCHMSA-N 0 3 395.551 3.039 40 30 GGEBHN CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCCOC)C2 ZINC000049171722 519347242 /nfs/dbraw/zinc/34/72/42/519347242.db2.gz KQFDWLLMYNZIHB-PMACEKPBSA-N 0 3 381.520 3.029 40 30 biogenic,in-vitro GGEBHN CCCCC12CN3CC(CN(C1)CC3)/C2=N/NC(=S)Nc1cccc(C)c1 ZINC000103548838 519917050 /nfs/dbraw/zinc/91/70/50/519917050.db2.gz BUGNNYISYPCJEN-NMWGTECJSA-N 0 3 385.581 3.075 40 30 GGEBHN O[C@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100238851 526277286 /nfs/dbraw/zinc/27/72/86/526277286.db2.gz JCPBHMJKUXYFQE-LLVKDONJSA-N 0 3 395.290 3.325 40 30 GGEBHN C#CCOc1cccc(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)c1 ZINC000012293014 570236173 /nfs/dbraw/zinc/23/61/73/570236173.db2.gz TYULTRCFYGCIPH-UHFFFAOYSA-N 0 3 380.463 3.465 40 30 GGEBHN C#CCOc1ccccc1CN1CCC[C@@H](c2cc(N)n3nc(C)cc3n2)C1 ZINC000019129339 570282145 /nfs/dbraw/zinc/28/21/45/570282145.db2.gz PKQSVAMWIHZJHN-QGZVFWFLSA-N 0 3 375.476 3.012 40 30 GGEBHN CCCCCCCCCCCCCCOC[C@H](O)CN(CCO)CCO ZINC000104209384 570299569 /nfs/dbraw/zinc/29/95/69/570299569.db2.gz AYXJWIQFIIVOFR-OAQYLSRUSA-N 0 3 375.594 3.352 40 30 GGEBHN CN(C)c1ccc(/C=N\N(C)CCN(C)/N=C\c2ccc(N(C)C)cc2)cc1 ZINC000004530015 570381972 /nfs/dbraw/zinc/38/19/72/570381972.db2.gz AXMSBPGDLMGFGN-BOYKQRMESA-N 0 3 380.540 3.050 40 30 GGEBHN CCOC(=O)C(C#N)[C@@H](c1ccc(OC)cc1)N1CCN(c2ccccc2)CC1 ZINC000031659644 570505366 /nfs/dbraw/zinc/50/53/66/570505366.db2.gz JBJKHDDJGFHUBZ-FGZHOGPDSA-N 0 3 393.487 3.261 40 30 GGEBHN C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN(CCO)Cc1ccccc1 ZINC000004028007 570613402 /nfs/dbraw/zinc/61/34/02/570613402.db2.gz VTCCECULTVEOLP-JGELFBEGSA-N 0 3 399.531 3.008 40 30 GGEBHN CC1=C2[C@H]3OC(=O)[C@H](CN4CCc5ccccc5C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658062 1399051974 /nfs/dbraw/zinc/05/19/74/1399051974.db2.gz MDMLHUFQOLDZMS-SZGVKKGVSA-N 0 3 377.484 3.458 40 30 biogenic GGEBHN C=CCN1CCC(NC(=O)[C@H](C)Oc2nn(-c3ccccc3)cc2Cl)CC1 ZINC000227153004 1433369456 /nfs/dbraw/zinc/36/94/56/1433369456.db2.gz BLNJXRBYFBVNGN-HNNXBMFYSA-N 0 3 388.899 3.060 40 30 GGEBHN N#CC(C(=O)Nc1ccccn1)C(=O)[C@@H]1C[C@H]1c1csc(Br)c1 ZINC000528928087 567469692 /nfs/dbraw/zinc/46/96/92/567469692.db2.gz MTIPDLDXDQVFEP-QJPTWQEYSA-N 0 3 390.262 3.357 40 30 GGEBHN COc1ccccc1CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 ZINC000006623804 570323093 /nfs/dbraw/zinc/32/30/93/570323093.db2.gz AQSSCMNLIVYIHH-UAEZZUHDSA-N 0 3 385.504 3.312 40 30 GGEBHN COc1ccccc1CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 ZINC000006623805 570323153 /nfs/dbraw/zinc/32/31/53/570323153.db2.gz AQSSCMNLIVYIHH-OOXVLWBOSA-N 0 3 385.504 3.312 40 30 GGEBHN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1[N+](=O)[O-] ZINC000059370327 570655731 /nfs/dbraw/zinc/65/57/31/570655731.db2.gz NIPDFTHODBMOBJ-QGZVFWFLSA-N 0 3 376.368 3.336 40 30 GGEBHN CC1=C2[C@H]3OC(=O)[C@@H](CN4CCc5ccccc5C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000004027198 570907544 /nfs/dbraw/zinc/90/75/44/570907544.db2.gz MDMLHUFQOLDZMS-MWYJAUPDSA-N 0 3 377.484 3.458 40 30 biogenic GGEBHN CCn1ncc(C(C#N)c2nc3ccccc3s2)c(Br)c1=O ZINC000003268581 1398331541 /nfs/dbraw/zinc/33/15/41/1398331541.db2.gz OWXDMZAQRKFNAW-VIFPVBQESA-N 0 3 375.251 3.291 40 30 GGEBHN Cn1c(/C=C2/CCc3cc(OCCN4CCCC4)ccc3C2=O)ncc1[N+](=O)[O-] ZINC000017064205 210201180 /nfs/dbraw/zinc/20/11/80/210201180.db2.gz OYUDSPXGVQGDNZ-SSZFMOIBSA-N 0 3 396.447 3.015 40 30 GGEBHN Cn1cc(CN2CCC3(CC2)CN(c2ccc(C#N)cn2)Cc2ccccc23)cn1 ZINC000096242584 136185547 /nfs/dbraw/zinc/18/55/47/136185547.db2.gz OLKLRNVPNMRXQN-UHFFFAOYSA-N 0 3 398.514 3.241 40 30 GGEBHN CN(CCC#N)c1ccc(CNC[C@@H]2CN(Cc3ccccc3)CCO2)cc1 ZINC000009338989 522672583 /nfs/dbraw/zinc/67/25/83/522672583.db2.gz KRWTWZSWUMUXAB-HSZRJFAPSA-N 0 3 378.520 3.027 40 30 GGEBHN C#CCN(C)Cc1nc(C2(O)CCN(C3CCC(F)(F)CC3)CC2)cs1 ZINC000225424487 526829623 /nfs/dbraw/zinc/82/96/23/526829623.db2.gz QSMNQJUPPPZAJK-UHFFFAOYSA-N 0 3 383.508 3.069 40 30 biogenic,in-vitro GGEBHN C=CCOc1ccc(Br)cc1C=Cc1nc(O)c([N+](=O)[O-])c(O)n1 ZINC000409343548 526834734 /nfs/dbraw/zinc/83/47/34/526834734.db2.gz DVXBXXURHXIVKB-UTCJRWHESA-N 0 3 394.181 3.294 40 30 GGEBHN CCC1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O ZINC000004538017 564204064 /nfs/dbraw/zinc/20/40/64/564204064.db2.gz FEKACBVPLHMFNN-UHHPSXQGSA-N 0 3 378.450 3.429 40 30 GGEBHN N#CC(C(=O)Nc1ccccn1)C(=O)[C@@H]1C[C@H]1c1csc(Br)c1 ZINC000528928099 567469787 /nfs/dbraw/zinc/46/97/87/567469787.db2.gz MTIPDLDXDQVFEP-TUAOUCFPSA-N 0 3 390.262 3.357 40 30 GGEBHN CN(C)c1ccc(/C=N/N(C)CCN(C)/N=C\c2ccc(N(C)C)cc2)cc1 ZINC000025668117 570418028 /nfs/dbraw/zinc/41/80/28/570418028.db2.gz AXMSBPGDLMGFGN-QFFDILLMSA-N 0 3 380.540 3.050 40 30 GGEBHN CCOC(=O)C(C#N)[C@@H](c1ccc(OC)cc1)N1CCN(c2ccccc2)CC1 ZINC000031659641 570505426 /nfs/dbraw/zinc/50/54/26/570505426.db2.gz JBJKHDDJGFHUBZ-FCHUYYIVSA-N 0 3 393.487 3.261 40 30 GGEBHN CCOC(=O)C(C#N)[C@H](c1ccc(OC)cc1)N1CCN(c2ccccc2)CC1 ZINC000031659638 570505460 /nfs/dbraw/zinc/50/54/60/570505460.db2.gz JBJKHDDJGFHUBZ-YADHBBJMSA-N 0 3 393.487 3.261 40 30 GGEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000000883097 570508763 /nfs/dbraw/zinc/50/87/63/570508763.db2.gz FOFGYVHWEFCLRT-MRXNPFEDSA-N 0 3 375.428 3.475 40 30 GGEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000000883095 570508814 /nfs/dbraw/zinc/50/88/14/570508814.db2.gz FOFGYVHWEFCLRT-INIZCTEOSA-N 0 3 375.428 3.475 40 30 GGEBHN CCOC(=O)[C@@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1 ZINC000007436811 570843368 /nfs/dbraw/zinc/84/33/68/570843368.db2.gz CSHNGKOMAPCEDA-CQSZACIVSA-N 0 3 389.521 3.102 40 30 GGEBHN N#Cc1ccc(CN2CCCN(CCC(=O)Nc3ccccc3F)CC2)cc1 ZINC000025933972 571002300 /nfs/dbraw/zinc/00/23/00/571002300.db2.gz YAPSUJZHAQEIDG-UHFFFAOYSA-N 0 3 380.467 3.234 40 30 GGEBHN C=CCc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OC ZINC000019291454 212105027 /nfs/dbraw/zinc/10/50/27/212105027.db2.gz WXYSUVGZOLCSMW-LIMIJEPZSA-N 0 3 397.519 3.180 40 30 GGEBHN C=CCn1ncc(CN2CCC3(CC2)Nc2ccccc2C2=NCCCN23)c1C ZINC000072342671 519291952 /nfs/dbraw/zinc/29/19/52/519291952.db2.gz QEGPFGXHQOFZMN-UHFFFAOYSA-N 0 3 390.535 3.248 40 30 GGEBHN COc1ccc(-c2noc([C@@H]3C[C@H](NCc4cccc(C#N)c4)CN3C)n2)cc1 ZINC000035424508 560081134 /nfs/dbraw/zinc/08/11/34/560081134.db2.gz HRUZTNLBIVYXRG-ICSRJNTNSA-N 0 3 389.459 3.152 40 30 biogenic,in-vitro GGEBHN C#CCOc1ccccc1CN1CCC[C@H](c2cc(N)n3nc(C)cc3n2)C1 ZINC000019129343 570282113 /nfs/dbraw/zinc/28/21/13/570282113.db2.gz PKQSVAMWIHZJHN-KRWDZBQOSA-N 0 3 375.476 3.012 40 30 GGEBHN CCOc1ccc2[nH]c(=O)c(CC(C#N)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000000883087 570508691 /nfs/dbraw/zinc/50/86/91/570508691.db2.gz BDZAKKKNVKYLMJ-OAHLLOKOSA-N 0 3 379.391 3.387 40 30 GGEBHN C=CCN1CCC(NC(=O)[C@@H](C)Oc2nn(-c3ccccc3)cc2Cl)CC1 ZINC000227153000 1433369403 /nfs/dbraw/zinc/36/94/03/1433369403.db2.gz BLNJXRBYFBVNGN-OAHLLOKOSA-N 0 3 388.899 3.060 40 30 GGEBHN