smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCn2c(CN(C)C(C)C)cnc2[C@@H]1C ZINC001164861871 721002504 /nfs/dbraw/zinc/00/25/04/721002504.db2.gz QZSXSNQTSXHTTQ-WMZOPIPTSA-N 0 1 447.543 3.028 20 30 IGEDMN CN(Cc1cccnc1)[C@@H]1CN(c2c(C#N)cnc3cnc(Cl)cc32)[C@@H]2CCCO[C@@H]12 ZINC001164809975 721534461 /nfs/dbraw/zinc/53/44/61/721534461.db2.gz VXSCQQYIBVVWMC-TXTKFYIRSA-N 0 1 434.931 3.418 20 30 IGEDMN CC(C)CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1 ZINC001164657632 719337201 /nfs/dbraw/zinc/33/72/01/719337201.db2.gz VLDFWQDLVMPXGZ-QFIPXVFZSA-N 0 1 449.580 3.446 20 30 IGEDMN Cc1c(Cl)c(Cl)nc(N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)c1C#N ZINC001164889977 721393661 /nfs/dbraw/zinc/39/36/61/721393661.db2.gz NCEJYULHUUCSOY-KKSFZXQISA-N 0 1 438.403 3.334 20 30 IGEDMN CC(C)CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1 ZINC001164657631 719337281 /nfs/dbraw/zinc/33/72/81/719337281.db2.gz VLDFWQDLVMPXGZ-JOCHJYFZSA-N 0 1 449.580 3.446 20 30 IGEDMN Cn1cc(CN2CC[C@@H]3CN(c4cnc(Cl)nc4Oc4ccc(C#N)cc4)C[C@H]3C2)cn1 ZINC001164759440 721240126 /nfs/dbraw/zinc/24/01/26/721240126.db2.gz AHMYJYOKIXBSRD-RTBURBONSA-N 0 1 449.946 3.486 20 30 IGEDMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4nc(-c5cccs5)ccc4C#N)C3)O2)CC1 ZINC001164894899 721436538 /nfs/dbraw/zinc/43/65/38/721436538.db2.gz NACNIIUNMVATAZ-YKSBVNFPSA-N 0 1 437.613 3.447 20 30 IGEDMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)[C@H](C)CN1C ZINC001164638445 719236800 /nfs/dbraw/zinc/23/68/00/719236800.db2.gz ZDXNKSWYACDPHF-LZJOCLMNSA-N 0 1 435.553 3.197 20 30 IGEDMN COc1cc(C(F)(F)N2CCc3ncc(CN4CCCC4)n3CC2)c(C#N)c(Cl)n1 ZINC001164728846 720571707 /nfs/dbraw/zinc/57/17/07/720571707.db2.gz NMYPYDJIKLAAGS-UHFFFAOYSA-N 0 1 436.894 3.015 20 30 IGEDMN Cn1cc(CN2CC[C@H]3CN(C(F)(F)c4cc(Cl)nc(Cl)c4C#N)C[C@@H]3C2)cn1 ZINC001164761536 721078817 /nfs/dbraw/zinc/07/88/17/721078817.db2.gz BSFNGBMKMLITTF-KBPBESRZSA-N 0 1 441.313 3.497 20 30 IGEDMN Cn1cc(CN2CC[C@@H]3CN(c4cnc(Cl)nc4Oc4ccccc4C#N)C[C@H]3C2)cn1 ZINC001164763245 721239635 /nfs/dbraw/zinc/23/96/35/721239635.db2.gz MXECJXCGNOEYTJ-RTBURBONSA-N 0 1 449.946 3.486 20 30 IGEDMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4nc(-c5cccs5)ccc4C#N)C3)O2)CC1 ZINC001164894898 721436233 /nfs/dbraw/zinc/43/62/33/721436233.db2.gz NACNIIUNMVATAZ-RDPSFJRHSA-N 0 1 437.613 3.447 20 30 IGEDMN N#C[C@H](c1ccc(N2CCc3ncc(CN4CCCC4)n3CC2)nn1)c1ccccc1F ZINC001164728643 720571448 /nfs/dbraw/zinc/57/14/48/720571448.db2.gz KPVWYQUNCNIGKX-FQEVSTJZSA-N 0 1 431.519 3.126 20 30 IGEDMN Cn1cc(CN2CC[C@H]3CN(C(F)(F)c4cc(Cl)nc(Cl)c4C#N)C[C@H]3C2)cn1 ZINC001164761552 721078899 /nfs/dbraw/zinc/07/88/99/721078899.db2.gz BSFNGBMKMLITTF-UONOGXRCSA-N 0 1 441.313 3.497 20 30 IGEDMN CSc1nc(-c2ccccc2)nc(N2C[C@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)c1C#N ZINC001164765714 721159767 /nfs/dbraw/zinc/15/97/67/721159767.db2.gz KGBOLOGACYRIGA-UXHICEINSA-N 0 1 445.596 3.429 20 30 IGEDMN CCCc1cc(C#N)c(N2CC[C@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)nc1Cl ZINC001164883746 721419109 /nfs/dbraw/zinc/41/91/09/721419109.db2.gz BZKCJFOJAYCTHK-OFNKIYASSA-N 0 1 432.012 3.325 20 30 IGEDMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)[C@@H](C)CN1C ZINC001164638446 719236947 /nfs/dbraw/zinc/23/69/47/719236947.db2.gz ZDXNKSWYACDPHF-WWMYMODYSA-N 0 1 435.553 3.197 20 30 IGEDMN Cn1cc(CN2CC[C@@H]3CN(c4cnc(Cl)nc4Oc4cccc(C#N)c4)C[C@H]3C2)cn1 ZINC001164760074 721239535 /nfs/dbraw/zinc/23/95/35/721239535.db2.gz CDLPGDVVDYMWEB-RTBURBONSA-N 0 1 449.946 3.486 20 30 IGEDMN Cn1cc(CN2CC[C@@H]3CN(c4cnc(Cl)nc4Oc4cccc(C#N)c4)C[C@@H]3C2)cn1 ZINC001164760067 721239742 /nfs/dbraw/zinc/23/97/42/721239742.db2.gz CDLPGDVVDYMWEB-MOPGFXCFSA-N 0 1 449.946 3.486 20 30 IGEDMN Cc1noc(C)c1CN1CCOC[C@]2(CCCN(c3ncnc4ccc(C#N)cc43)C2)C1 ZINC001164777796 721339659 /nfs/dbraw/zinc/33/96/59/721339659.db2.gz HXSSOFMOYYOKBP-XMMPIXPASA-N 0 1 432.528 3.225 20 30 IGEDMN Cc1cccc2nc(Cl)c(C#N)c(N3CCn4cc(CN5CCN(C)CC5)nc4C3)c12 ZINC001164795873 721523074 /nfs/dbraw/zinc/52/30/74/721523074.db2.gz UANIBZJNEJEAGE-UHFFFAOYSA-N 0 1 435.963 3.032 20 30 IGEDMN C=CC[NH+]1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2C)CC1 ZINC001165032193 721870914 /nfs/dbraw/zinc/87/09/14/721870914.db2.gz LMBBFOLNTCYBMY-UHFFFAOYSA-N 0 1 441.532 3.186 20 30 IGEDMN N#Cc1c(Cl)c2cc(F)c(F)cc2nc1N1CCN2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164745371 720807487 /nfs/dbraw/zinc/80/74/87/720807487.db2.gz KFQCNUBGMCCVMN-CHWSQXEVSA-N 0 1 442.857 3.170 20 30 IGEDMN Cn1cc(CN2CC[C@H]3CN(c4cnc(Cl)nc4Oc4cccc(C#N)c4)C[C@@H]3C2)cn1 ZINC001164760069 721240172 /nfs/dbraw/zinc/24/01/72/721240172.db2.gz CDLPGDVVDYMWEB-OALUTQOASA-N 0 1 449.946 3.486 20 30 IGEDMN C=CCNC(=O)c1cccnc1N1CCC(F)(F)[C@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164904170 721724927 /nfs/dbraw/zinc/72/49/27/721724927.db2.gz AJWBURVTZMSTHW-QFIPXVFZSA-N 0 1 427.499 3.130 20 30 IGEDMN CN(C)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)C1 ZINC001165035962 721896011 /nfs/dbraw/zinc/89/60/11/721896011.db2.gz QNKKNLWQMYTWKR-DYESRHJHSA-N 0 1 435.553 3.199 20 30 IGEDMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)[C@@H](C)CN1C ZINC001164638444 719236209 /nfs/dbraw/zinc/23/62/09/719236209.db2.gz ZDXNKSWYACDPHF-LLGFUMIMSA-N 0 1 435.553 3.197 20 30 IGEDMN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCn2c(CN(C)C(C)C)cnc2[C@H]1C ZINC001164861867 721003937 /nfs/dbraw/zinc/00/39/37/721003937.db2.gz QZSXSNQTSXHTTQ-SJLPKXTDSA-N 0 1 447.543 3.028 20 30 IGEDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4nc(-c5cccs5)ccc4C#N)C3)O2)CC1 ZINC001164894897 721436667 /nfs/dbraw/zinc/43/66/67/721436667.db2.gz NACNIIUNMVATAZ-HYBUGGRVSA-N 0 1 437.613 3.447 20 30 IGEDMN Cc1ccc([C@@H](C#N)c2ccc(N3CCc4ncc(CN5CCCC5)n4CC3)nn2)cc1 ZINC001164733057 720553288 /nfs/dbraw/zinc/55/32/88/720553288.db2.gz IUJWZUPLZQGWKZ-JOCHJYFZSA-N 0 1 427.556 3.296 20 30 IGEDMN Cc1noc(C)c1CN1CCOC[C@@]2(CCCN(c3ncnc4ccc(C#N)cc43)C2)C1 ZINC001164777794 721339149 /nfs/dbraw/zinc/33/91/49/721339149.db2.gz HXSSOFMOYYOKBP-DEOSSOPVSA-N 0 1 432.528 3.225 20 30 IGEDMN CCCc1cc(C#N)c(N2CC[C@@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)nc1Cl ZINC001164883739 721418993 /nfs/dbraw/zinc/41/89/93/721418993.db2.gz BZKCJFOJAYCTHK-NFBKMPQASA-N 0 1 432.012 3.325 20 30 IGEDMN C=CCNC(=O)c1cccnc1N1CCC(F)(F)[C@@]2(CCN(Cc3ccccn3)C2)C1 ZINC001164904165 721724355 /nfs/dbraw/zinc/72/43/55/721724355.db2.gz AJWBURVTZMSTHW-JOCHJYFZSA-N 0 1 427.499 3.130 20 30 IGEDMN CN(C)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)C1 ZINC001165035969 721896097 /nfs/dbraw/zinc/89/60/97/721896097.db2.gz QNKKNLWQMYTWKR-UWJYYQICSA-N 0 1 435.553 3.199 20 30 IGEDMN COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[C@H]2[C@H]1CCN2Cc1cccnc1 ZINC001164723609 720407496 /nfs/dbraw/zinc/40/74/96/720407496.db2.gz HAQYLXHUVHKDLZ-LEWJYISDSA-N 0 1 434.616 3.345 20 30 IGEDMN Cn1cc(CN2CC[C@H]3CN(c4cnc(Cl)nc4Oc4ccc(C#N)cc4)C[C@@H]3C2)cn1 ZINC001164759437 721240145 /nfs/dbraw/zinc/24/01/45/721240145.db2.gz AHMYJYOKIXBSRD-OALUTQOASA-N 0 1 449.946 3.486 20 30 IGEDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4nc5c(cc4C#N)CCCC5(C)C)C3)O2)CC1 ZINC001164892759 721451243 /nfs/dbraw/zinc/45/12/43/721451243.db2.gz XWNKLQNGSQPYJX-ATIYNZHBSA-N 0 1 437.632 3.333 20 30 IGEDMN N#Cc1nc(Cl)c(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)nc1C#N ZINC001164906440 721705693 /nfs/dbraw/zinc/70/56/93/721705693.db2.gz LYANGAVUZXHRLM-IBGZPJMESA-N 0 1 429.862 3.006 20 30 IGEDMN N#Cc1c(Cl)c2cc(F)c(F)cc2nc1N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC001164745388 720807589 /nfs/dbraw/zinc/80/75/89/720807589.db2.gz KFQCNUBGMCCVMN-QWHCGFSZSA-N 0 1 442.857 3.170 20 30 IGEDMN CN1CCN(C[C@H]2CCC[C@]3(CCN(c4ncccc4C#C[Si](C)(C)C)C3)O2)CC1 ZINC001164883571 721422597 /nfs/dbraw/zinc/42/25/97/721422597.db2.gz AWSWCWNWSONWPR-ISKFKSNPSA-N 0 1 426.681 3.076 20 30 IGEDMN CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4nc5c(cc4C#N)CCCC5(C)C)C3)O2)CC1 ZINC001164892760 721450984 /nfs/dbraw/zinc/45/09/84/721450984.db2.gz XWNKLQNGSQPYJX-BKMJKUGQSA-N 0 1 437.632 3.333 20 30 IGEDMN CN(Cc1ccc(C#N)cc1)c1nccc(NC(=O)C(C)(C)C)c1CN1CC[C@@H](CO)C1 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/nfs/dbraw/zinc/87/02/99/721870299.db2.gz VFBYDYLSCUQJMY-UHFFFAOYSA-N 0 1 443.960 3.392 20 30 IGEDMN CSc1nc(-c2ccccc2)nc(N2C[C@H]3CN(Cc4cnn(C)c4)CC[C@@H]3C2)c1C#N ZINC001164765720 721160542 /nfs/dbraw/zinc/16/05/42/721160542.db2.gz KGBOLOGACYRIGA-WOJBJXKFSA-N 0 1 445.596 3.429 20 30 IGEDMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4nc5c(cc4C#N)CCCC5(C)C)C3)O2)CC1 ZINC001164892761 721451218 /nfs/dbraw/zinc/45/12/18/721451218.db2.gz XWNKLQNGSQPYJX-GJZUVCINSA-N 0 1 437.632 3.333 20 30 IGEDMN Cn1cc(CN2CC[C@H]3CN(c4cnc(Cl)nc4Oc4ccc(C#N)cc4)C[C@H]3C2)cn1 ZINC001164759439 721239691 /nfs/dbraw/zinc/23/96/91/721239691.db2.gz AHMYJYOKIXBSRD-RBUKOAKNSA-N 0 1 449.946 3.486 20 30 IGEDMN CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4ncccc4C#C[Si](C)(C)C)C3)O2)CC1 ZINC001164883575 721422660 /nfs/dbraw/zinc/42/26/60/721422660.db2.gz AWSWCWNWSONWPR-VWNXMTODSA-N 0 1 426.681 3.076 20 30 IGEDMN CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4ncccc4C#C[Si](C)(C)C)C3)O2)CC1 ZINC001164883574 721423004 /nfs/dbraw/zinc/42/30/04/721423004.db2.gz 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