smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1cnc(Cl)nc1Oc1ccccc1C#N)CC2 ZINC001164708061 719938105 /nfs/dbraw/zinc/93/81/05/719938105.db2.gz BBWTZXALWZFJIB-UHFFFAOYSA-N 1 2 492.971 2.478 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1ccc(Cl)nc1C#N)C2 ZINC001164822729 720443717 /nfs/dbraw/zinc/44/37/17/720443717.db2.gz HEINMQYPJYQXQR-HNNXBMFYSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)C2 ZINC001164834098 720481249 /nfs/dbraw/zinc/48/12/49/720481249.db2.gz RLYWASQSNMDULA-SFHVURJKSA-N 1 2 477.525 2.201 20 30 JEEDLO CCN(CCC#N)c1nc2cc(CN3CC[NH+]([C@H]4CCOC4)CC3)sc2c(N2CCOCC2)n1 ZINC001165047723 721987267 /nfs/dbraw/zinc/98/72/67/721987267.db2.gz DDBFCXLXTCKSHG-IBGZPJMESA-N 1 2 485.658 2.174 20 30 JEEDLO CCN(CCC#N)c1nc2cc(C[NH+]3CCN([C@H]4CCOC4)CC3)sc2c(N2CCOCC2)n1 ZINC001165047723 721987269 /nfs/dbraw/zinc/98/72/69/721987269.db2.gz DDBFCXLXTCKSHG-IBGZPJMESA-N 1 2 485.658 2.174 20 30 JEEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1cc(F)c(C#N)cc1-c1ccnc(Cl)n1)CC2 ZINC001164708932 719910867 /nfs/dbraw/zinc/91/08/67/719910867.db2.gz NWRYQPVQBHIGOO-UHFFFAOYSA-N 1 2 494.962 2.492 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cc(Cl)ncc1C#N)C2 ZINC001164828872 720456383 /nfs/dbraw/zinc/45/63/83/720456383.db2.gz BOWAQIPLPCCRHP-INIZCTEOSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cnc(Cl)cc1C#N)C2 ZINC001164831759 720465349 /nfs/dbraw/zinc/46/53/49/720465349.db2.gz PTERVZRTGDASQP-INIZCTEOSA-N 1 2 466.920 2.338 20 30 JEEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3cnc(Cl)nc3Oc3ccccc3C#N)C2)C1 ZINC001164726450 720306218 /nfs/dbraw/zinc/30/62/18/720306218.db2.gz ZESDFXIPFKOEKS-HSZRJFAPSA-N 1 2 470.961 2.459 20 30 JEEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3cnc(Cl)nc3Oc3ccccc3C#N)C2)C1 ZINC001164726450 720306224 /nfs/dbraw/zinc/30/62/24/720306224.db2.gz ZESDFXIPFKOEKS-HSZRJFAPSA-N 1 2 470.961 2.459 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cc(C#N)cc(Cl)n1)C2 ZINC001164833075 720455403 /nfs/dbraw/zinc/45/54/03/720455403.db2.gz YCNVFRPHTBNKII-INIZCTEOSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cc(Cl)ncc1C#N)C2 ZINC001164828873 720455894 /nfs/dbraw/zinc/45/58/94/720455894.db2.gz BOWAQIPLPCCRHP-MRXNPFEDSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)C2 ZINC001164829834 720463349 /nfs/dbraw/zinc/46/33/49/720463349.db2.gz HFIUKLLSMRCLAI-SFHVURJKSA-N 1 2 481.601 2.124 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(C#N)c(Cl)cc1Cl)C2 ZINC001164835112 720477805 /nfs/dbraw/zinc/47/78/05/720477805.db2.gz WWTRMIIAHMUCOK-CQSZACIVSA-N 1 2 451.358 2.446 20 30 JEEDLO COc1cc(C(F)(F)N2CCCn3c(=O)cc(Cn4cc[nH+]c4)nc3C2)c(C#N)c(Cl)n1 ZINC001164856943 720895905 /nfs/dbraw/zinc/89/59/05/720895905.db2.gz IHQMGKIQWRKACE-UHFFFAOYSA-N 1 2 461.860 2.372 20 30 JEEDLO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164946792 721979111 /nfs/dbraw/zinc/97/91/11/721979111.db2.gz KWWYXYYBHVWNGE-HXUWFJFHSA-N 1 2 484.560 2.381 20 30 JEEDLO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164946792 721979113 /nfs/dbraw/zinc/97/91/13/721979113.db2.gz KWWYXYYBHVWNGE-HXUWFJFHSA-N 1 2 484.560 2.381 20 30 JEEDLO COCCN1CC[N@H+](C)C2(CCN(c3ccc([C@@H](C#N)c4ccccc4F)nn3)CC2)C1=O ZINC001164637983 719277308 /nfs/dbraw/zinc/27/73/08/719277308.db2.gz BVPRHGITLCVAHL-IBGZPJMESA-N 1 2 452.534 2.031 20 30 JEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3ccc([C@@H](C#N)c4ccccc4F)nn3)CC2)C1=O ZINC001164637983 719277310 /nfs/dbraw/zinc/27/73/10/719277310.db2.gz BVPRHGITLCVAHL-IBGZPJMESA-N 1 2 452.534 2.031 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)cc(Cl)c1C#N)C2 ZINC001164833888 720481353 /nfs/dbraw/zinc/48/13/53/720481353.db2.gz QTRUBCNFNWVONM-AWEZNQCLSA-N 1 2 451.358 2.446 20 30 JEEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164912988 721776347 /nfs/dbraw/zinc/77/63/47/721776347.db2.gz SSSJBCXFYAXAFZ-HSZRJFAPSA-N 1 2 471.945 2.286 20 30 JEEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164912988 721776351 /nfs/dbraw/zinc/77/63/51/721776351.db2.gz SSSJBCXFYAXAFZ-HSZRJFAPSA-N 1 2 471.945 2.286 20 30 JEEDLO CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164915195 721790219 /nfs/dbraw/zinc/79/02/19/721790219.db2.gz JYUSSWUGTPARDF-VWLOTQADSA-N 1 2 464.570 2.441 20 30 JEEDLO CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164915195 721790223 /nfs/dbraw/zinc/79/02/23/721790223.db2.gz JYUSSWUGTPARDF-VWLOTQADSA-N 1 2 464.570 2.441 20 30 JEEDLO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164951030 721980180 /nfs/dbraw/zinc/98/01/80/721980180.db2.gz WXVWPJJFYHMPIE-HXUWFJFHSA-N 1 2 476.581 2.396 20 30 JEEDLO CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164951030 721980182 /nfs/dbraw/zinc/98/01/82/721980182.db2.gz WXVWPJJFYHMPIE-HXUWFJFHSA-N 1 2 476.581 2.396 20 30 JEEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc(-c4ccccc4)nc(SC)c3C#N)C2)C1 ZINC001164720514 720264400 /nfs/dbraw/zinc/26/44/00/720264400.db2.gz XROHOLJDJZIJNV-XMMPIXPASA-N 1 2 466.611 2.402 20 30 JEEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc(-c4ccccc4)nc(SC)c3C#N)C2)C1 ZINC001164720514 720264418 /nfs/dbraw/zinc/26/44/18/720264418.db2.gz XROHOLJDJZIJNV-XMMPIXPASA-N 1 2 466.611 2.402 20 30 JEEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3cnc(Cl)nc3Oc3cccc(C#N)c3)C2)C1 ZINC001164721558 720307124 /nfs/dbraw/zinc/30/71/24/720307124.db2.gz HOWSGBPUUUTYLP-HSZRJFAPSA-N 1 2 470.961 2.459 20 30 JEEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3cnc(Cl)nc3Oc3cccc(C#N)c3)C2)C1 ZINC001164721558 720307128 /nfs/dbraw/zinc/30/71/28/720307128.db2.gz HOWSGBPUUUTYLP-HSZRJFAPSA-N 1 2 470.961 2.459 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1c(C#N)cnc3cnc(Cl)cc31)C2 ZINC001164822420 720436199 /nfs/dbraw/zinc/43/61/99/720436199.db2.gz FALLZUDZEMWLEO-KRWDZBQOSA-N 1 2 467.961 2.341 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cc(Cl)nc(C#N)c1)C2 ZINC001164824515 720449790 /nfs/dbraw/zinc/44/97/90/720449790.db2.gz NKNSOMCXJKQGGU-HNNXBMFYSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cc(C#N)cc(Cl)n1)C2 ZINC001164833076 720455752 /nfs/dbraw/zinc/45/57/52/720455752.db2.gz YCNVFRPHTBNKII-MRXNPFEDSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ccc([C@H](C#N)c3ccccc3F)nn1)C2 ZINC001164832678 720461042 /nfs/dbraw/zinc/46/10/42/720461042.db2.gz VLEHIJYYFCBSBK-TZIWHRDSSA-N 1 2 491.571 2.457 20 30 JEEDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1nc(Cl)ccc1C#N)CC2 ZINC001165014122 721765878 /nfs/dbraw/zinc/76/58/78/721765878.db2.gz DIJGOTRAIVXSII-UHFFFAOYSA-N 1 2 460.876 2.074 20 30 JEEDLO CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164915194 721790690 /nfs/dbraw/zinc/79/06/90/721790690.db2.gz JYUSSWUGTPARDF-RUZDIDTESA-N 1 2 464.570 2.441 20 30 JEEDLO CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164915194 721790691 /nfs/dbraw/zinc/79/06/91/721790691.db2.gz JYUSSWUGTPARDF-RUZDIDTESA-N 1 2 464.570 2.441 20 30 JEEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@H]([NH+]2CCOCC2)C[C@@]1(C)C(=O)OC ZINC001164702062 719848089 /nfs/dbraw/zinc/84/80/89/719848089.db2.gz NOANLDLUSQATBS-BTYIYWSLSA-N 1 2 450.923 2.016 20 30 JEEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3cnc(Cl)nc3Oc3cccc(C#N)c3)C2)C1 ZINC001164721560 720307079 /nfs/dbraw/zinc/30/70/79/720307079.db2.gz HOWSGBPUUUTYLP-QHCPKHFHSA-N 1 2 470.961 2.459 20 30 JEEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3cnc(Cl)nc3Oc3cccc(C#N)c3)C2)C1 ZINC001164721560 720307086 /nfs/dbraw/zinc/30/70/86/720307086.db2.gz HOWSGBPUUUTYLP-QHCPKHFHSA-N 1 2 470.961 2.459 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ccc([C@@H](C#N)c3ccccc3F)nn1)C2 ZINC001164832676 720461078 /nfs/dbraw/zinc/46/10/78/720461078.db2.gz VLEHIJYYFCBSBK-FPOVZHCZSA-N 1 2 491.571 2.457 20 30 JEEDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1ccc(Cl)nc1C#N)CC2 ZINC001165014491 721765186 /nfs/dbraw/zinc/76/51/86/721765186.db2.gz GNIGQNUQZJECSI-UHFFFAOYSA-N 1 2 460.876 2.074 20 30 JEEDLO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[C@H]([NH+]2CCOCC2)C[C@]1(C)C(=O)OC ZINC001164706937 719861337 /nfs/dbraw/zinc/86/13/37/719861337.db2.gz ZRROTFJOSLTHMO-YADARESESA-N 1 2 473.646 2.330 20 30 JEEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1cnc(Cl)nc1Oc1cccc(C#N)c1)CC2 ZINC001164708117 719936867 /nfs/dbraw/zinc/93/68/67/719936867.db2.gz CYNULTSGRMOLDN-UHFFFAOYSA-N 1 2 492.971 2.478 20 30 JEEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3cnc(Cl)nc3Oc3ccccc3C#N)C2)C1 ZINC001164726451 720307276 /nfs/dbraw/zinc/30/72/76/720307276.db2.gz ZESDFXIPFKOEKS-QHCPKHFHSA-N 1 2 470.961 2.459 20 30 JEEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3cnc(Cl)nc3Oc3ccccc3C#N)C2)C1 ZINC001164726451 720307288 /nfs/dbraw/zinc/30/72/88/720307288.db2.gz ZESDFXIPFKOEKS-QHCPKHFHSA-N 1 2 470.961 2.459 20 30 JEEDLO C=CCNC(=O)c1cccnc1N1CCC2(CC1)C(=O)N(Cc1csc(C)n1)CC[N@H+]2C ZINC001164820286 720380120 /nfs/dbraw/zinc/38/01/20/720380120.db2.gz NHHICOBQJFQVAQ-UHFFFAOYSA-N 1 2 454.600 2.076 20 30 JEEDLO C=CCNC(=O)c1cccnc1N1CCC2(CC1)C(=O)N(Cc1csc(C)n1)CC[N@@H+]2C ZINC001164820286 720380124 /nfs/dbraw/zinc/38/01/24/720380124.db2.gz NHHICOBQJFQVAQ-UHFFFAOYSA-N 1 2 454.600 2.076 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cnc(Cl)c(C#N)c1)C2 ZINC001164822761 720454856 /nfs/dbraw/zinc/45/48/56/720454856.db2.gz HPUJFYZLEOEOLS-MRXNPFEDSA-N 1 2 466.920 2.338 20 30 JEEDLO CC(C)(C)OC(=O)[C@@H](C#N)c1nccnc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164951027 721980116 /nfs/dbraw/zinc/98/01/16/721980116.db2.gz WXVWPJJFYHMPIE-FQEVSTJZSA-N 1 2 476.581 2.396 20 30 JEEDLO CC(C)(C)OC(=O)[C@@H](C#N)c1nccnc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164951027 721980120 /nfs/dbraw/zinc/98/01/20/721980120.db2.gz WXVWPJJFYHMPIE-FQEVSTJZSA-N 1 2 476.581 2.396 20 30 JEEDLO COCCN1CC[N@H+](C)C2(CCN(c3ccc(COc4ccc(CC#N)cc4)cn3)CC2)C1=O ZINC001164644285 719281299 /nfs/dbraw/zinc/28/12/99/719281299.db2.gz GXSIHCKABIPPPL-UHFFFAOYSA-N 1 2 463.582 2.486 20 30 JEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3ccc(COc4ccc(CC#N)cc4)cn3)CC2)C1=O ZINC001164644285 719281302 /nfs/dbraw/zinc/28/13/02/719281302.db2.gz GXSIHCKABIPPPL-UHFFFAOYSA-N 1 2 463.582 2.486 20 30 JEEDLO Cc1ccc([C@@H](C#N)c2ccc(N3CCc4c(C(=O)N5CC[NH+](C)CC5)nn(C)c4C3)nn2)cc1 ZINC001164704759 719932599 /nfs/dbraw/zinc/93/25/99/719932599.db2.gz RDCISVGKNCRCBW-OAQYLSRUSA-N 1 2 470.581 2.124 20 30 JEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc5c(cc4C#N)COCC5)CC3)C2=O)cs1 ZINC001164821511 720382253 /nfs/dbraw/zinc/38/22/53/720382253.db2.gz HJWPVISUHFKNPJ-UHFFFAOYSA-N 1 2 452.584 2.104 20 30 JEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc5c(cc4C#N)COCC5)CC3)C2=O)cs1 ZINC001164821511 720382258 /nfs/dbraw/zinc/38/22/58/720382258.db2.gz HJWPVISUHFKNPJ-UHFFFAOYSA-N 1 2 452.584 2.104 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)c(Cl)cc1C#N)C2 ZINC001164825355 720453199 /nfs/dbraw/zinc/45/31/99/720453199.db2.gz RMVQRQMDCGFXCP-OAHLLOKOSA-N 1 2 451.358 2.446 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)c(Cl)cc1C#N)C2 ZINC001164825351 720453235 /nfs/dbraw/zinc/45/32/35/720453235.db2.gz RMVQRQMDCGFXCP-HNNXBMFYSA-N 1 2 451.358 2.446 20 30 JEEDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1cc(Cl)nc(C#N)c1)CC2 ZINC001165014141 721765363 /nfs/dbraw/zinc/76/53/63/721765363.db2.gz DOGRXSJSOFKSNP-UHFFFAOYSA-N 1 2 460.876 2.074 20 30 JEEDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1ccnc(Cl)c1C#N)CC2 ZINC001165015161 721765618 /nfs/dbraw/zinc/76/56/18/721765618.db2.gz MWOCZNBZMWGMQP-UHFFFAOYSA-N 1 2 460.876 2.074 20 30 JEEDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1cc(C#N)cc(Cl)n1)CC2 ZINC001165014614 721766021 /nfs/dbraw/zinc/76/60/21/721766021.db2.gz HLYBNORSHDPEOS-UHFFFAOYSA-N 1 2 460.876 2.074 20 30 JEEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc(-c4ccccc4)nc(SC)c3C#N)CC2)C1=O ZINC001164641205 719276718 /nfs/dbraw/zinc/27/67/18/719276718.db2.gz UIKJUGAMGOGRRD-UHFFFAOYSA-N 1 2 466.611 2.497 20 30 JEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc(-c4ccccc4)nc(SC)c3C#N)CC2)C1=O ZINC001164641205 719276721 /nfs/dbraw/zinc/27/67/21/719276721.db2.gz UIKJUGAMGOGRRD-UHFFFAOYSA-N 1 2 466.611 2.497 20 30 JEEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ccc(COc3ccc(CC#N)cc3)cn1)CC2 ZINC001164707984 719924887 /nfs/dbraw/zinc/92/48/87/719924887.db2.gz ABRKQEMXWNVIJY-UHFFFAOYSA-N 1 2 485.592 2.410 20 30 JEEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(F)(F)c1cc(Cl)nc(Cl)c1C#N)CC2 ZINC001164703072 719934617 /nfs/dbraw/zinc/93/46/17/719934617.db2.gz INFYHLNWNHVKMC-UHFFFAOYSA-N 1 2 484.338 2.489 20 30 JEEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1cnc(Cl)nc1Oc1ccc(C#N)cc1)CC2 ZINC001164709145 719935828 /nfs/dbraw/zinc/93/58/28/719935828.db2.gz ZKXATYCJVVPEBN-UHFFFAOYSA-N 1 2 492.971 2.478 20 30 JEEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cc(Cl)nc(Cl)c3C#N)C2)C1 ZINC001164718865 720214492 /nfs/dbraw/zinc/21/44/92/720214492.db2.gz NOUWRMUOMKNLCC-SFHVURJKSA-N 1 2 462.328 2.470 20 30 JEEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cc(Cl)nc(Cl)c3C#N)C2)C1 ZINC001164718865 720214498 /nfs/dbraw/zinc/21/44/98/720214498.db2.gz NOUWRMUOMKNLCC-SFHVURJKSA-N 1 2 462.328 2.470 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cc(Cl)nc(C#N)c1)C2 ZINC001164824517 720450306 /nfs/dbraw/zinc/45/03/06/720450306.db2.gz NKNSOMCXJKQGGU-OAHLLOKOSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cnc(Cl)c(C#N)c1)C2 ZINC001164822760 720454370 /nfs/dbraw/zinc/45/43/70/720454370.db2.gz HPUJFYZLEOEOLS-INIZCTEOSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1cnc(Cl)c(C#N)c1)CC2 ZINC001165014757 721765846 /nfs/dbraw/zinc/76/58/46/721765846.db2.gz IKBLPXCAVDRQNY-UHFFFAOYSA-N 1 2 460.876 2.074 20 30 JEEDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1cc(Cl)ncc1C#N)CC2 ZINC001165015134 721766016 /nfs/dbraw/zinc/76/60/16/721766016.db2.gz MFZHLQZIDNIHQF-UHFFFAOYSA-N 1 2 460.876 2.074 20 30 JEEDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1cnc(Cl)cc1C#N)CC2 ZINC001165013927 721766048 /nfs/dbraw/zinc/76/60/48/721766048.db2.gz AZRWNCYYWHNWKM-UHFFFAOYSA-N 1 2 460.876 2.074 20 30 JEEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@@H]([NH+]2CCOCC2)C[C@]1(C)C(=O)OC ZINC001164702064 719848246 /nfs/dbraw/zinc/84/82/46/719848246.db2.gz NOANLDLUSQATBS-QVKFZJNVSA-N 1 2 450.923 2.016 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1ccnc(Cl)c1C#N)C2 ZINC001164825226 720434445 /nfs/dbraw/zinc/43/44/45/720434445.db2.gz QRCGYIOLTIGTNM-OAHLLOKOSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(C#N)c(Cl)cc1Cl)C2 ZINC001164835111 720478230 /nfs/dbraw/zinc/47/82/30/720478230.db2.gz WWTRMIIAHMUCOK-AWEZNQCLSA-N 1 2 451.358 2.446 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)cc(Cl)c1C#N)C2 ZINC001164833893 720480611 /nfs/dbraw/zinc/48/06/11/720480611.db2.gz QTRUBCNFNWVONM-CQSZACIVSA-N 1 2 451.358 2.446 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)C2 ZINC001164834097 720480900 /nfs/dbraw/zinc/48/09/00/720480900.db2.gz RLYWASQSNMDULA-GOSISDBHSA-N 1 2 477.525 2.201 20 30 JEEDLO Cn1ccnc1C(=O)NCc1c[nH+]c2n1CCN(C(F)(F)c1ccc(C#N)c(Cl)n1)CC2 ZINC001165013943 721765510 /nfs/dbraw/zinc/76/55/10/721765510.db2.gz BFVSGVBUORGSFG-UHFFFAOYSA-N 1 2 460.876 2.074 20 30 JEEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@H]([NH+]2CCOCC2)C[C@]1(C)C(=O)OC ZINC001164702068 719848084 /nfs/dbraw/zinc/84/80/84/719848084.db2.gz NOANLDLUSQATBS-YCRPNKLZSA-N 1 2 450.923 2.016 20 30 JEEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc(-c3ccc(F)cc3)ccc1C#N)CC2 ZINC001164704197 719932889 /nfs/dbraw/zinc/93/28/89/719932889.db2.gz OYQHPUSYHAVXJF-UHFFFAOYSA-N 1 2 459.529 2.443 20 30 JEEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc(-c4ccccc4)nc(SC)c3C#N)C2)C1 ZINC001164720512 720265745 /nfs/dbraw/zinc/26/57/45/720265745.db2.gz XROHOLJDJZIJNV-DEOSSOPVSA-N 1 2 466.611 2.402 20 30 JEEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc(-c4ccccc4)nc(SC)c3C#N)C2)C1 ZINC001164720512 720265752 /nfs/dbraw/zinc/26/57/52/720265752.db2.gz XROHOLJDJZIJNV-DEOSSOPVSA-N 1 2 466.611 2.402 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ccc([C@@H](C#N)c3ccccc3F)nn1)C2 ZINC001164832675 720460706 /nfs/dbraw/zinc/46/07/06/720460706.db2.gz VLEHIJYYFCBSBK-CTNGQTDRSA-N 1 2 491.571 2.457 20 30 JEEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164912989 721775801 /nfs/dbraw/zinc/77/58/01/721775801.db2.gz SSSJBCXFYAXAFZ-QHCPKHFHSA-N 1 2 471.945 2.286 20 30 JEEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164912989 721775809 /nfs/dbraw/zinc/77/58/09/721775809.db2.gz SSSJBCXFYAXAFZ-QHCPKHFHSA-N 1 2 471.945 2.286 20 30 JEEDLO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164946778 721978965 /nfs/dbraw/zinc/97/89/65/721978965.db2.gz KWWYXYYBHVWNGE-FQEVSTJZSA-N 1 2 484.560 2.381 20 30 JEEDLO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164946778 721978967 /nfs/dbraw/zinc/97/89/67/721978967.db2.gz KWWYXYYBHVWNGE-FQEVSTJZSA-N 1 2 484.560 2.381 20 30 JEEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CC[C@@H]([NH+]2CCOCC2)C[C@@]1(C)C(=O)OC ZINC001164702066 719848020 /nfs/dbraw/zinc/84/80/20/719848020.db2.gz NOANLDLUSQATBS-VFNWGFHPSA-N 1 2 450.923 2.016 20 30 JEEDLO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[C@@H]([NH+]2CCOCC2)C[C@]1(C)C(=O)OC ZINC001164706935 719860980 /nfs/dbraw/zinc/86/09/80/719860980.db2.gz ZRROTFJOSLTHMO-NTKDMRAZSA-N 1 2 473.646 2.330 20 30 JEEDLO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[C@@H]([NH+]2CCOCC2)C[C@@]1(C)C(=O)OC ZINC001164706933 719861138 /nfs/dbraw/zinc/86/11/38/719861138.db2.gz ZRROTFJOSLTHMO-DVECYGJZSA-N 1 2 473.646 2.330 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(-c3ccncc3)ccc1C#N)C2 ZINC001164829266 720470151 /nfs/dbraw/zinc/47/01/51/720470151.db2.gz FBJHCOVBZHIKBL-OAQYLSRUSA-N 1 2 459.554 2.201 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1cc(C#C[Si](C)(C)C)ccn1)C2 ZINC001164830494 720481201 /nfs/dbraw/zinc/48/12/01/720481201.db2.gz BVSXAIFDCAPXEK-NRFANRHFSA-N 1 2 453.663 2.497 20 30 JEEDLO CSc1nc(-c2ccccc2)nc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)c1C#N ZINC001164708346 719915027 /nfs/dbraw/zinc/91/50/27/719915027.db2.gz AAVRHKAKXSLVTD-UHFFFAOYSA-N 1 2 488.621 2.421 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1ccc(Cl)nc1C#N)C2 ZINC001164822730 720443763 /nfs/dbraw/zinc/44/37/63/720443763.db2.gz HEINMQYPJYQXQR-OAHLLOKOSA-N 1 2 466.920 2.338 20 30 JEEDLO COCCN1CC[N@H+](C)C2(CCN(c3ccc([C@H](C#N)c4ccccc4F)nn3)CC2)C1=O ZINC001164637991 719277566 /nfs/dbraw/zinc/27/75/66/719277566.db2.gz BVPRHGITLCVAHL-LJQANCHMSA-N 1 2 452.534 2.031 20 30 JEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3ccc([C@H](C#N)c4ccccc4F)nn3)CC2)C1=O ZINC001164637991 719277569 /nfs/dbraw/zinc/27/75/69/719277569.db2.gz BVPRHGITLCVAHL-LJQANCHMSA-N 1 2 452.534 2.031 20 30 JEEDLO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[C@H]([NH+]2CCOCC2)C[C@@]1(C)C(=O)OC ZINC001164706931 719861107 /nfs/dbraw/zinc/86/11/07/719861107.db2.gz ZRROTFJOSLTHMO-CYFREDJKSA-N 1 2 473.646 2.330 20 30 JEEDLO Cc1ccc([C@H](C#N)c2ccc(N3CCc4c(C(=O)N5CC[NH+](C)CC5)nn(C)c4C3)nn2)cc1 ZINC001164704756 719933870 /nfs/dbraw/zinc/93/38/70/719933870.db2.gz RDCISVGKNCRCBW-NRFANRHFSA-N 1 2 470.581 2.124 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1ccnc(Cl)c1C#N)C2 ZINC001164825224 720435635 /nfs/dbraw/zinc/43/56/35/720435635.db2.gz QRCGYIOLTIGTNM-HNNXBMFYSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1c(C#N)cnc3cnc(Cl)cc31)C2 ZINC001164822421 720437089 /nfs/dbraw/zinc/43/70/89/720437089.db2.gz FALLZUDZEMWLEO-QGZVFWFLSA-N 1 2 467.961 2.341 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1nc(Cl)ccc1C#N)C2 ZINC001164829931 720454422 /nfs/dbraw/zinc/45/44/22/720454422.db2.gz IBBRVGMBGSRIAM-INIZCTEOSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(-c3ccncc3)ccc1C#N)C2 ZINC001164829263 720469741 /nfs/dbraw/zinc/46/97/41/720469741.db2.gz FBJHCOVBZHIKBL-NRFANRHFSA-N 1 2 459.554 2.201 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1cc(C#C[Si](C)(C)C)ccn1)C2 ZINC001164830499 720481153 /nfs/dbraw/zinc/48/11/53/720481153.db2.gz BVSXAIFDCAPXEK-OAQYLSRUSA-N 1 2 453.663 2.497 20 30 JEEDLO Cc1cnc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)c(C#C[Si](C)(C)C)c1 ZINC001164708835 719916523 /nfs/dbraw/zinc/91/65/23/719916523.db2.gz UDPYENQJYZKQIC-UHFFFAOYSA-N 1 2 450.663 2.303 20 30 JEEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cc(Cl)nc(Cl)c3C#N)C2)C1 ZINC001164718864 720215646 /nfs/dbraw/zinc/21/56/46/720215646.db2.gz NOUWRMUOMKNLCC-GOSISDBHSA-N 1 2 462.328 2.470 20 30 JEEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cc(Cl)nc(Cl)c3C#N)C2)C1 ZINC001164718864 720215662 /nfs/dbraw/zinc/21/56/62/720215662.db2.gz NOUWRMUOMKNLCC-GOSISDBHSA-N 1 2 462.328 2.470 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1ccc(C#N)c(Cl)n1)C2 ZINC001164827149 720431306 /nfs/dbraw/zinc/43/13/06/720431306.db2.gz RLMHLDQSEQZNHV-INIZCTEOSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1ccc(C#N)c(Cl)n1)C2 ZINC001164827153 720431851 /nfs/dbraw/zinc/43/18/51/720431851.db2.gz RLMHLDQSEQZNHV-MRXNPFEDSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1nc(Cl)ccc1C#N)C2 ZINC001164829932 720454066 /nfs/dbraw/zinc/45/40/66/720454066.db2.gz IBBRVGMBGSRIAM-MRXNPFEDSA-N 1 2 466.920 2.338 20 30 JEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ccc([C@H](C#N)c3ccccc3F)nn1)C2 ZINC001164832677 720460633 /nfs/dbraw/zinc/46/06/33/720460633.db2.gz VLEHIJYYFCBSBK-PZJWPPBQSA-N 1 2 491.571 2.457 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)C2 ZINC001164829832 720464005 /nfs/dbraw/zinc/46/40/05/720464005.db2.gz HFIUKLLSMRCLAI-GOSISDBHSA-N 1 2 481.601 2.124 20 30 JEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(F)(F)c1cnc(Cl)cc1C#N)C2 ZINC001164831760 720464999 /nfs/dbraw/zinc/46/49/99/720464999.db2.gz PTERVZRTGDASQP-MRXNPFEDSA-N 1 2 466.920 2.338 20 30 JEEDLO CCN(CCC#N)c1nc2cc(CN3CC[NH+]([C@@H]4CCOC4)CC3)sc2c(N2CCOCC2)n1 ZINC001165047724 721987201 /nfs/dbraw/zinc/98/72/01/721987201.db2.gz DDBFCXLXTCKSHG-LJQANCHMSA-N 1 2 485.658 2.174 20 30 JEEDLO CCN(CCC#N)c1nc2cc(C[NH+]3CCN([C@@H]4CCOC4)CC3)sc2c(N2CCOCC2)n1 ZINC001165047724 721987204 /nfs/dbraw/zinc/98/72/04/721987204.db2.gz DDBFCXLXTCKSHG-LJQANCHMSA-N 1 2 485.658 2.174 20 30 JEEDLO