smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1(c2ccc(N3CCC4(CC3)CN(Cc3cccs3)CCO4)nc2)CCOCC1 ZINC001164696945 719896865 /nfs/dbraw/zinc/89/68/65/719896865.db2.gz IOHBZTBSAGZIDK-UHFFFAOYSA-N 0 1 438.597 3.586 20 30 IHEDMN N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1CCc2ncc(CN3CCCC3)n2CC1 ZINC001164734112 720551463 /nfs/dbraw/zinc/55/14/63/720551463.db2.gz UWZMWQMCMDGREX-UHFFFAOYSA-N 0 1 441.313 3.660 20 30 IHEDMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc([C@@H](C#N)c3ccccc3F)nn1)[C@@H]2C ZINC001164861946 720976612 /nfs/dbraw/zinc/97/66/12/720976612.db2.gz RNGOBAZRYONMEC-XLIONFOSSA-N 0 1 433.535 3.889 20 30 IHEDMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4nc(-c5ccc(F)cc5)ccc4C#N)C3)O2)CC1 ZINC001164888633 721386349 /nfs/dbraw/zinc/38/63/49/721386349.db2.gz KPDSZWUWLJZQDQ-OZXSUGGESA-N 0 1 449.574 3.525 20 30 IHEDMN COc1cccc(OC)c1CN1CCC(N(C)c2nc(SC)nc(Cl)c2C#N)CC1 ZINC001165016878 721837678 /nfs/dbraw/zinc/83/76/78/721837678.db2.gz GMNPNRXLSCUKNQ-UHFFFAOYSA-N 0 1 447.992 3.842 20 30 IHEDMN Cc1ccc2nc(N3CCCC34CCN(CC(=O)N(C)C)CC4)c(C#N)c(Cl)c2c1 ZINC001165013065 721750322 /nfs/dbraw/zinc/75/03/22/721750322.db2.gz SNPXCYHCLUCMGU-UHFFFAOYSA-N 0 1 425.964 3.591 20 30 IHEDMN N#Cc1nc(N2CCC3(CC2)COCCN(Cc2ccncc2)C3)c(Cl)cc1Cl ZINC001164963293 722061433 /nfs/dbraw/zinc/06/14/33/722061433.db2.gz VRJWHNOKMHEIPL-UHFFFAOYSA-N 0 1 432.355 3.774 20 30 IHEDMN CCOC(=O)c1cc(C)nc(N2CCC3(CCCN3Cc3csc(C)n3)CC2)c1C#N ZINC001164693115 719806679 /nfs/dbraw/zinc/80/66/79/719806679.db2.gz QKNYANOWJATIEU-UHFFFAOYSA-N 0 1 439.585 3.838 20 30 IHEDMN N#Cc1cc(C#N)c(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)nc1Cl ZINC001164908445 721702315 /nfs/dbraw/zinc/70/23/15/721702315.db2.gz ZGQGYSBMYHMOMN-FQEVSTJZSA-N 0 1 428.874 3.611 20 30 IHEDMN N#Cc1cnc2cnc(Cl)cc2c1N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164959444 722053356 /nfs/dbraw/zinc/05/33/56/722053356.db2.gz JHJDRGKCYMVXNO-UHFFFAOYSA-N 0 1 448.958 3.669 20 30 IHEDMN N#Cc1cc(Cl)c(Cl)nc1N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164962273 722056167 /nfs/dbraw/zinc/05/61/67/722056167.db2.gz CFDUGNCRFXPAIP-UHFFFAOYSA-N 0 1 432.355 3.774 20 30 IHEDMN CC(C)(c1ccnc(Cl)c1)N1CCC[C@]2(C1)COCCN(c1cccc(C#N)n1)C2 ZINC001164663135 719359225 /nfs/dbraw/zinc/35/92/25/719359225.db2.gz CJKSIJSKKWDLEF-QHCPKHFHSA-N 0 1 425.964 3.856 20 30 IHEDMN Cc1nc(N2CCC3(CC2)COCCN(Cc2ccncc2)C3)c(C#N)c(C)c1Cl ZINC001164958929 722052157 /nfs/dbraw/zinc/05/21/57/722052157.db2.gz HSUDHGHYIJDJGN-UHFFFAOYSA-N 0 1 425.964 3.738 20 30 IHEDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4nc(-c5ccc(F)cc5)ccc4C#N)C3)O2)CC1 ZINC001164888634 721386420 /nfs/dbraw/zinc/38/64/20/721386420.db2.gz KPDSZWUWLJZQDQ-ZEQKJWHPSA-N 0 1 449.574 3.525 20 30 IHEDMN N#Cc1cccc(Oc2nc(Cl)ncc2N2CCc3ncc(CN4CCCC4)n3CC2)c1 ZINC001164744293 720593884 /nfs/dbraw/zinc/59/38/84/720593884.db2.gz RHYZQZRLBXUYMY-UHFFFAOYSA-N 0 1 449.946 3.649 20 30 IHEDMN N#Cc1c(Cl)c2cc(F)c(F)cc2nc1N1CCc2ncc(CN3CCCC3)n2CC1 ZINC001164741737 720597364 /nfs/dbraw/zinc/59/73/64/720597364.db2.gz MEFWQTIZXTVJLS-UHFFFAOYSA-N 0 1 442.901 3.893 20 30 IHEDMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc([C@H](C#N)c3ccccc3F)nn1)[C@@H]2C ZINC001164861947 720977525 /nfs/dbraw/zinc/97/75/25/720977525.db2.gz RNGOBAZRYONMEC-YLJYHZDGSA-N 0 1 433.535 3.889 20 30 IHEDMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4nc(-c5ccc(F)cc5)ccc4C#N)C3)O2)CC1 ZINC001164888630 721386128 /nfs/dbraw/zinc/38/61/28/721386128.db2.gz KPDSZWUWLJZQDQ-BVAGGSTKSA-N 0 1 449.574 3.525 20 30 IHEDMN N#Cc1cc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc2ccc([N+](=O)[O-])cc12 ZINC001164707912 719905841 /nfs/dbraw/zinc/90/58/41/719905841.db2.gz ZBQRILPVIKNMHE-UHFFFAOYSA-N 0 1 449.536 3.948 20 30 IHEDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4cc(C#N)c5cc(Cl)ccc5n4)C3)O2)CC1 ZINC001164897924 721445409 /nfs/dbraw/zinc/44/54/09/721445409.db2.gz VDXFBSMPEGITCG-HYBUGGRVSA-N 0 1 439.991 3.525 20 30 IHEDMN Cc1cnc(N2C[C@H](N(C)Cc3cccnc3)[C@H]3OCCC[C@@H]32)c(C#C[Si](C)(C)C)c1 ZINC001164807858 721571012 /nfs/dbraw/zinc/57/10/12/721571012.db2.gz TZOZSLPFZJNNST-HJOGWXRNSA-N 0 1 434.660 3.882 20 30 IHEDMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc([C@@H](C#N)c3ccccc3F)nn1)[C@H]2C ZINC001164861945 720977385 /nfs/dbraw/zinc/97/73/85/720977385.db2.gz RNGOBAZRYONMEC-PXNSSMCTSA-N 0 1 433.535 3.889 20 30 IHEDMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc([C@H](C#N)c3ccccc3F)nn1)[C@H]2C ZINC001164861944 720978128 /nfs/dbraw/zinc/97/81/28/720978128.db2.gz RNGOBAZRYONMEC-FXAWDEMLSA-N 0 1 433.535 3.889 20 30 IHEDMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4nc5ccccc5c(Cl)c4C#N)C3)O2)CC1 ZINC001164897546 721431564 /nfs/dbraw/zinc/43/15/64/721431564.db2.gz UECBQILADNJCTB-KOSHJBKYSA-N 0 1 439.991 3.525 20 30 IHEDMN C[Si](C)(C)C#Cc1cccnc1N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164961509 722057602 /nfs/dbraw/zinc/05/76/02/722057602.db2.gz LBZJUBGCDBKBFT-UHFFFAOYSA-N 0 1 434.660 3.825 20 30 IHEDMN Cc1cnc(N2C[C@H](N(C)Cc3cccnc3)[C@@H]3OCCC[C@@H]32)c(C#C[Si](C)(C)C)c1 ZINC001164807889 721570922 /nfs/dbraw/zinc/57/09/22/721570922.db2.gz TZOZSLPFZJNNST-KMDXXIMOSA-N 0 1 434.660 3.882 20 30 IHEDMN CSc1nc(-c2ccccc2)nc(N2CCc3ncc(CN4CCCC4)n3CC2)c1C#N ZINC001164729676 720571565 /nfs/dbraw/zinc/57/15/65/720571565.db2.gz SOYCEJXVVYZKLT-UHFFFAOYSA-N 0 1 445.596 3.592 20 30 IHEDMN Cc1cnc(N2C[C@H](N(C)Cc3cccnc3)[C@H]3OCCC[C@H]32)c(C#C[Si](C)(C)C)c1 ZINC001164807892 721570372 /nfs/dbraw/zinc/57/03/72/721570372.db2.gz TZOZSLPFZJNNST-SGNDLWITSA-N 0 1 434.660 3.882 20 30 IHEDMN Cc1ccc(CN2CCOC3(CCN(c4ccc(C5(C#N)CCOCC5)cn4)CC3)C2)cc1 ZINC001164940711 721930151 /nfs/dbraw/zinc/93/01/51/721930151.db2.gz YDUCJIMUBUYEIR-UHFFFAOYSA-N 0 1 446.595 3.833 20 30 IHEDMN N#Cc1c(Cl)cc(Cl)nc1N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164965581 722062035 /nfs/dbraw/zinc/06/20/35/722062035.db2.gz KTRVKOKOVXCLNK-UHFFFAOYSA-N 0 1 432.355 3.774 20 30 IHEDMN Cc1c(F)ccc2nc(Cl)c(C#N)c(N3CCCC34CCN(CC(=O)N(C)C)CC4)c12 ZINC001165012529 721751093 /nfs/dbraw/zinc/75/10/93/721751093.db2.gz KELKMAAVLZFRPP-UHFFFAOYSA-N 0 1 443.954 3.730 20 30 IHEDMN CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4cc(C#N)c5cc(Cl)ccc5n4)C3)O2)CC1 ZINC001164897920 721445666 /nfs/dbraw/zinc/44/56/66/721445666.db2.gz VDXFBSMPEGITCG-GBXCKJPGSA-N 0 1 439.991 3.525 20 30 IHEDMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4cc(C#N)c5cc(Cl)ccc5n4)C3)O2)CC1 ZINC001164897935 721445811 /nfs/dbraw/zinc/44/58/11/721445811.db2.gz VDXFBSMPEGITCG-YKSBVNFPSA-N 0 1 439.991 3.525 20 30 IHEDMN CCOC(=O)c1cc(C)nc(N2CCC3(CC2)CN(Cc2ccc(C)cc2)CCO3)c1C#N ZINC001164938942 721923711 /nfs/dbraw/zinc/92/37/11/721923711.db2.gz CMAUOLLTKFIUHL-UHFFFAOYSA-N 0 1 448.567 3.618 20 30 IHEDMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3nccc4ccc(C#N)cc43)C2)C1 ZINC001164777228 721346602 /nfs/dbraw/zinc/34/66/02/721346602.db2.gz FDJVOTNNSIKNHJ-VWLOTQADSA-N 0 1 431.540 3.830 20 30 IHEDMN CN(C)C(=O)CN1CCC2(CCCN2c2nc3cc(F)c(F)cc3c(Cl)c2C#N)CC1 ZINC001165013301 721750553 /nfs/dbraw/zinc/75/05/53/721750553.db2.gz XPEOWAIBHRQVGZ-UHFFFAOYSA-N 0 1 447.917 3.561 20 30 IHEDMN CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4nc5ccccc5c(Cl)c4C#N)C3)O2)CC1 ZINC001164897549 721431688 /nfs/dbraw/zinc/43/16/88/721431688.db2.gz UECBQILADNJCTB-MHECFPHRSA-N 0 1 439.991 3.525 20 30 IHEDMN N#Cc1cc(C#N)c(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)nc1Cl ZINC001164908451 721702388 /nfs/dbraw/zinc/70/23/88/721702388.db2.gz ZGQGYSBMYHMOMN-HXUWFJFHSA-N 0 1 428.874 3.611 20 30 IHEDMN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC[C@H](N(C)C)C2)cc1 ZINC001165034867 721895510 /nfs/dbraw/zinc/89/55/10/721895510.db2.gz HRCRJCREZPXFFO-AVRDEDQJSA-N 0 1 449.580 3.507 20 30 IHEDMN N#Cc1ccc(-c2ccncc2)nc1N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164961647 722059362 /nfs/dbraw/zinc/05/93/62/722059362.db2.gz NOPCFVPZAMWWNH-UHFFFAOYSA-N 0 1 440.551 3.529 20 30 IHEDMN COc1cc(C(F)(F)N2CCn3c(CN(C)C(C)C)cnc3[C@H]2C)c(C#N)c(Cl)n1 ZINC001164864177 720977217 /nfs/dbraw/zinc/97/72/17/720977217.db2.gz YUDGXOOACOHHAC-CYBMUJFWSA-N 0 1 438.910 3.778 20 30 IHEDMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3ccc(C4(C#N)CCC4)cn3)C2)C1 ZINC001164779413 721350208 /nfs/dbraw/zinc/35/02/08/721350208.db2.gz SYPPCYSTZUNLST-XMMPIXPASA-N 0 1 435.572 3.751 20 30 IHEDMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3ccc(C4(C#N)CCC4)cn3)C2)C1 ZINC001164779410 721350291 /nfs/dbraw/zinc/35/02/91/721350291.db2.gz SYPPCYSTZUNLST-DEOSSOPVSA-N 0 1 435.572 3.751 20 30 IHEDMN N#CCc1ccc(OCc2ccc(N3CCN(CCOc4ccccc4)CC3)nc2)cc1 ZINC001165045433 721960217 /nfs/dbraw/zinc/96/02/17/721960217.db2.gz TVRBXQSIVHLOMN-UHFFFAOYSA-N 0 1 428.536 3.928 20 30 IHEDMN N#CCc1ccc(OCc2ccc(N3CCc4ncc(CN5CCCC5)n4CC3)nc2)cc1 ZINC001164736778 720583810 /nfs/dbraw/zinc/58/38/10/720583810.db2.gz TZHQNNJJQKBIMH-UHFFFAOYSA-N 0 1 442.567 3.582 20 30 IHEDMN N#Cc1ccccc1Oc1nc(Cl)ncc1N1CCc2ncc(CN3CCCC3)n2CC1 ZINC001164746978 720593330 /nfs/dbraw/zinc/59/33/30/720593330.db2.gz YUNILWSXOZZJHU-UHFFFAOYSA-N 0 1 449.946 3.649 20 30 IHEDMN COc1cc(C(F)(F)N2CCn3c(CN(C)C(C)C)cnc3[C@@H]2C)c(C#N)c(Cl)n1 ZINC001164864178 720977822 /nfs/dbraw/zinc/97/78/22/720977822.db2.gz YUDGXOOACOHHAC-ZDUSSCGKSA-N 0 1 438.910 3.778 20 30 IHEDMN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](N(C)C)C2)cc1 ZINC001165034869 721895668 /nfs/dbraw/zinc/89/56/68/721895668.db2.gz HRCRJCREZPXFFO-GCJKJVERSA-N 0 1 449.580 3.507 20 30 IHEDMN CSc1nc(-c2ccccc2)nc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)c1C#N ZINC001164724264 720404033 /nfs/dbraw/zinc/40/40/33/720404033.db2.gz IQNSDJWLRZCKFJ-RTWAWAEBSA-N 0 1 428.565 3.985 20 30 IHEDMN CSc1nc(-c2ccccc2)nc(N2CC[C@@H]3[C@H]2CCN3Cc2cccnc2)c1C#N ZINC001164724263 720404254 /nfs/dbraw/zinc/40/42/54/720404254.db2.gz IQNSDJWLRZCKFJ-NHCUHLMSSA-N 0 1 428.565 3.985 20 30 IHEDMN Cc1cccc2nc(Cl)c(C#N)c(N3CCCC34CCN(CC(=O)N(C)C)CC4)c12 ZINC001165013257 721750670 /nfs/dbraw/zinc/75/06/70/721750670.db2.gz VXWRIKHCPYYLKA-UHFFFAOYSA-N 0 1 425.964 3.591 20 30 IHEDMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3nccc4ccc(C#N)cc43)C2)C1 ZINC001164777223 721346318 /nfs/dbraw/zinc/34/63/18/721346318.db2.gz FDJVOTNNSIKNHJ-RUZDIDTESA-N 0 1 431.540 3.830 20 30 IHEDMN C=CCOCc1nn(C)c2c1CN(c1ccc3c(n1)CCN(Cc1ccccc1)C3)CC2 ZINC001164780453 721445916 /nfs/dbraw/zinc/44/59/16/721445916.db2.gz ARHOHGUMBQHKDF-UHFFFAOYSA-N 0 1 429.568 3.639 20 30 IHEDMN Cc1cnc(N2C[C@H](N(C)Cc3cccnc3)[C@@H]3OCCC[C@H]32)c(C#C[Si](C)(C)C)c1 ZINC001164807895 721570203 /nfs/dbraw/zinc/57/02/03/721570203.db2.gz TZOZSLPFZJNNST-TZRRMPRUSA-N 0 1 434.660 3.882 20 30 IHEDMN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](N(C)C)C2)cc1 ZINC001165034874 721895638 /nfs/dbraw/zinc/89/56/38/721895638.db2.gz HRCRJCREZPXFFO-XMSQKQJNSA-N 0 1 449.580 3.507 20 30 IHEDMN CSc1nc(-c2ccccc2)nc(N2CC[C@H]3[C@@H]2CCN3Cc2cccnc2)c1C#N ZINC001164724265 720403398 /nfs/dbraw/zinc/40/33/98/720403398.db2.gz IQNSDJWLRZCKFJ-SFTDATJTSA-N 0 1 428.565 3.985 20 30 IHEDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4nc5ccccc5c(Cl)c4C#N)C3)O2)CC1 ZINC001164897545 721431414 /nfs/dbraw/zinc/43/14/14/721431414.db2.gz UECBQILADNJCTB-HOYKHHGWSA-N 0 1 439.991 3.525 20 30 IHEDMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4nc5ccccc5c(Cl)c4C#N)C3)O2)CC1 ZINC001164897554 721431930 /nfs/dbraw/zinc/43/19/30/721431930.db2.gz UECBQILADNJCTB-UUOWRZLLSA-N 0 1 439.991 3.525 20 30 IHEDMN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@H](N(C)C)C2)cc1 ZINC001165034871 721895809 /nfs/dbraw/zinc/89/58/09/721895809.db2.gz HRCRJCREZPXFFO-PGRDOPGGSA-N 0 1 449.580 3.507 20 30 IHEDMN CC(C)(c1ccnc(Cl)c1)N1CCC[C@@]2(C1)COCCN(c1cccc(C#N)n1)C2 ZINC001164663134 719359312 /nfs/dbraw/zinc/35/93/12/719359312.db2.gz CJKSIJSKKWDLEF-HSZRJFAPSA-N 0 1 425.964 3.856 20 30 IHEDMN CSc1nc(-c2ccccc2)nc(N2CC[C@H]3[C@H]2CCN3Cc2cccnc2)c1C#N ZINC001164724262 720403361 /nfs/dbraw/zinc/40/33/61/720403361.db2.gz IQNSDJWLRZCKFJ-LEWJYISDSA-N 0 1 428.565 3.985 20 30 IHEDMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4cc(C#N)c5cc(Cl)ccc5n4)C3)O2)CC1 ZINC001164897929 721445463 /nfs/dbraw/zinc/44/54/63/721445463.db2.gz VDXFBSMPEGITCG-RDPSFJRHSA-N 0 1 439.991 3.525 20 30 IHEDMN CN(C)C(=O)CN1CCC2(CCCN2c2c(C#N)c(Cl)nc3cccc(Cl)c32)CC1 ZINC001165013281 721750608 /nfs/dbraw/zinc/75/06/08/721750608.db2.gz WOEHHSQGYOUTEC-UHFFFAOYSA-N 0 1 446.382 3.936 20 30 IHEDMN CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4nc(-c5ccc(F)cc5)ccc4C#N)C3)O2)CC1 ZINC001164888632 721386013 /nfs/dbraw/zinc/38/60/13/721386013.db2.gz KPDSZWUWLJZQDQ-JYFHCDHNSA-N 0 1 449.574 3.525 20 30 IHEDMN CSc1nc(Cl)c(C#N)c(N2CCC3(CC2)CN(Cc2ccc(C)cc2)CCO3)n1 ZINC001164937617 721920457 /nfs/dbraw/zinc/92/04/57/721920457.db2.gz FJJOGMXPSWETMP-UHFFFAOYSA-N 0 1 444.004 3.903 20 30 IHEDMN