smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C[N@@H+]2CCCC23CCN(C(F)(F)c2ccnc(Cl)c2C#N)CC3)cs1 ZINC001164690880 719804915 /nfs/dbraw/zinc/80/49/15/719804915.db2.gz BNSKSYKHRJLBJQ-UHFFFAOYSA-N 1 1 437.947 4.552 20 30 IJEDMO Cc1nc(C[N@H+]2CCCC23CCN(C(F)(F)c2ccnc(Cl)c2C#N)CC3)cs1 ZINC001164690880 719804919 /nfs/dbraw/zinc/80/49/19/719804919.db2.gz BNSKSYKHRJLBJQ-UHFFFAOYSA-N 1 1 437.947 4.552 20 30 IJEDMO CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1nc3cc(F)ccc3c(Cl)c1C#N)[C@@H]2C ZINC001164861388 721021450 /nfs/dbraw/zinc/02/14/50/721021450.db2.gz OEPFKNKCTHUQCG-CQSZACIVSA-N 1 1 426.927 4.517 20 30 IJEDMO Cc1nc(C[N@@H+]2CCCC23CCN(C(F)(F)c2cc(C#N)cc(Cl)n2)CC3)cs1 ZINC001164694409 719809690 /nfs/dbraw/zinc/80/96/90/719809690.db2.gz XBPYKDURBKAROX-UHFFFAOYSA-N 1 1 437.947 4.552 20 30 IJEDMO Cc1nc(C[N@H+]2CCCC23CCN(C(F)(F)c2cc(C#N)cc(Cl)n2)CC3)cs1 ZINC001164694409 719809691 /nfs/dbraw/zinc/80/96/91/719809691.db2.gz XBPYKDURBKAROX-UHFFFAOYSA-N 1 1 437.947 4.552 20 30 IJEDMO Cc1nc(C[N@H+]2CCCC23CCN(c2nc4c(cc2C#N)CCCC4(C)C)CC3)cs1 ZINC001164700992 719816372 /nfs/dbraw/zinc/81/63/72/719816372.db2.gz NNRZVOFXPILSIG-UHFFFAOYSA-N 1 1 435.641 4.967 20 30 IJEDMO N#Cc1cc(C(F)(F)N2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)cnc1Cl ZINC001165044645 721939927 /nfs/dbraw/zinc/93/99/27/721939927.db2.gz QCSNXCAETZHANU-UHFFFAOYSA-N 1 1 434.277 4.680 20 30 IJEDMO CC1(C)CCCc2cc(C#N)c(N3CCC4(CC3)C[N@@H+](Cc3cccs3)CCO4)nc21 ZINC001164705938 719907581 /nfs/dbraw/zinc/90/75/81/719907581.db2.gz GFGHSBFPVDULCB-UHFFFAOYSA-N 1 1 436.625 4.500 20 30 IJEDMO Cc1c(Cl)c(Cl)nc(N2CCC3(C[C@H]([N@@H+](C)Cc4ccccc4)CO3)CC2)c1C#N ZINC001164839706 720673347 /nfs/dbraw/zinc/67/33/47/720673347.db2.gz JNGLRADBKNMBPV-SFHVURJKSA-N 1 1 445.394 4.828 20 30 IJEDMO C[N@H+](Cc1ccco1)Cc1cncc2c1CCN(c1nc3c(cc1C#N)CCCC3(C)C)C2 ZINC001164912251 721765838 /nfs/dbraw/zinc/76/58/38/721765838.db2.gz WJIQHRCXFDCZEC-UHFFFAOYSA-N 1 1 441.579 4.750 20 30 IJEDMO C[N@@H+](Cc1ccco1)Cc1cncc2c1CCN(c1nc3c(cc1C#N)CCCC3(C)C)C2 ZINC001164912251 721765839 /nfs/dbraw/zinc/76/58/39/721765839.db2.gz WJIQHRCXFDCZEC-UHFFFAOYSA-N 1 1 441.579 4.750 20 30 IJEDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3nc(-c4cccs4)ccc3C#N)C[C@@H]21 ZINC001165030559 721824745 /nfs/dbraw/zinc/82/47/45/721824745.db2.gz ZVGIRHSHGXXPDY-IEIRFRATSA-N 1 1 429.593 4.814 20 30 IJEDMO CN(C)CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2c1nc(-c2ccccc2)c(-c2ccccc2)cc1C#N ZINC001164932025 721888730 /nfs/dbraw/zinc/88/87/30/721888730.db2.gz HLOGZENAMGGHHI-IZZNHLLZSA-N 1 1 437.591 4.502 20 30 IJEDMO CN(C)CC[N@H+]1CC[C@@H]2[C@@H]1CCN2c1nc(-c2ccccc2)c(-c2ccccc2)cc1C#N ZINC001164932025 721888733 /nfs/dbraw/zinc/88/87/33/721888733.db2.gz HLOGZENAMGGHHI-IZZNHLLZSA-N 1 1 437.591 4.502 20 30 IJEDMO CN(C)CC[N@@H+]1CC[C@@H]2[C@H]1CCN2c1nc(-c2ccccc2)c(-c2ccccc2)cc1C#N ZINC001164932023 721888949 /nfs/dbraw/zinc/88/89/49/721888949.db2.gz HLOGZENAMGGHHI-CLJLJLNGSA-N 1 1 437.591 4.502 20 30 IJEDMO CN(C)CC[N@H+]1CC[C@@H]2[C@H]1CCN2c1nc(-c2ccccc2)c(-c2ccccc2)cc1C#N ZINC001164932023 721888950 /nfs/dbraw/zinc/88/89/50/721888950.db2.gz HLOGZENAMGGHHI-CLJLJLNGSA-N 1 1 437.591 4.502 20 30 IJEDMO Cc1c(Cl)c(Cl)nc(N2CCc3c(C[N@H+](C)Cc4ccco4)cncc3C2)c1C#N ZINC001164908821 721748296 /nfs/dbraw/zinc/74/82/96/721748296.db2.gz LBGZAMZTUVOONV-UHFFFAOYSA-N 1 1 442.350 4.751 20 30 IJEDMO Cc1c(Cl)c(Cl)nc(N2CCc3c(C[N@@H+](C)Cc4ccco4)cncc3C2)c1C#N ZINC001164908821 721748306 /nfs/dbraw/zinc/74/83/06/721748306.db2.gz LBGZAMZTUVOONV-UHFFFAOYSA-N 1 1 442.350 4.751 20 30 IJEDMO CCCc1cc(C#N)c(N2CCc3c(C[N@H+](C)Cc4ccco4)cncc3C2)nc1Cl ZINC001164909550 721756297 /nfs/dbraw/zinc/75/62/97/721756297.db2.gz HPUHRJPHTZJLSE-UHFFFAOYSA-N 1 1 435.959 4.742 20 30 IJEDMO CCCc1cc(C#N)c(N2CCc3c(C[N@@H+](C)Cc4ccco4)cncc3C2)nc1Cl ZINC001164909550 721756306 /nfs/dbraw/zinc/75/63/06/721756306.db2.gz HPUHRJPHTZJLSE-UHFFFAOYSA-N 1 1 435.959 4.742 20 30 IJEDMO N#Cc1ccc(C(F)(F)N2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)nc1Cl ZINC001165044558 721939409 /nfs/dbraw/zinc/93/94/09/721939409.db2.gz NGNCZSNJGJBBPF-UHFFFAOYSA-N 1 1 434.277 4.680 20 30 IJEDMO N#Cc1cnc(N2C[C@@H]3C[NH+](Cc4nccs4)C[C@H]3C2)c2cc(-c3ccccc3)sc21 ZINC001164781133 721412404 /nfs/dbraw/zinc/41/24/04/721412404.db2.gz BWTPCISFTSJNHC-OALUTQOASA-N 1 1 443.601 4.860 20 30 IJEDMO C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1nc(-c3cccs3)ccc1C#N)CC2 ZINC001164796386 721501008 /nfs/dbraw/zinc/50/10/08/721501008.db2.gz SZEBUMNCJRPIHQ-UHFFFAOYSA-N 1 1 429.593 4.958 20 30 IJEDMO CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1nc3cc(F)c(F)cc3c(Cl)c1C#N)[C@H]2C ZINC001164864771 721023927 /nfs/dbraw/zinc/02/39/27/721023927.db2.gz ZJQHNJJWIXAMTC-ZDUSSCGKSA-N 1 1 444.917 4.656 20 30 IJEDMO Cc1nc(C[N@H+]2CCCC23CCN(c2c(C#N)cnc4cnc(Cl)cc42)CC3)cs1 ZINC001164691030 719805162 /nfs/dbraw/zinc/80/51/62/719805162.db2.gz CZEWDOQXZYVEPF-UHFFFAOYSA-N 1 1 438.988 4.555 20 30 IJEDMO Cc1nc(C[N@@H+]2CCCC23CCN(C(F)(F)c2cc(Cl)ncc2C#N)CC3)cs1 ZINC001164691997 719809650 /nfs/dbraw/zinc/80/96/50/719809650.db2.gz FAORVWZSRXNOGB-UHFFFAOYSA-N 1 1 437.947 4.552 20 30 IJEDMO Cc1nc(C[N@H+]2CCCC23CCN(C(F)(F)c2cc(Cl)ncc2C#N)CC3)cs1 ZINC001164691997 719809651 /nfs/dbraw/zinc/80/96/51/719809651.db2.gz FAORVWZSRXNOGB-UHFFFAOYSA-N 1 1 437.947 4.552 20 30 IJEDMO N#Cc1c(Cl)c2ccccc2nc1N1CCC2(CC1)C[N@@H+](Cc1cccs1)CCO2 ZINC001164696259 719897585 /nfs/dbraw/zinc/89/75/85/719897585.db2.gz DVKALDOOLWPHLQ-UHFFFAOYSA-N 1 1 438.984 4.693 20 30 IJEDMO CC(C)n1nc(C[NH+](C)C)c2c1CN(c1c(C#N)c(Cl)nc3cccc(Cl)c31)CC2 ZINC001164651674 719318439 /nfs/dbraw/zinc/31/84/39/719318439.db2.gz HJNFQLPTEKCSEP-UHFFFAOYSA-N 1 1 443.382 4.815 20 30 IJEDMO C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1nc(-c3cccs3)ccc1C#N)CC2 ZINC001164841760 720714039 /nfs/dbraw/zinc/71/40/39/720714039.db2.gz WTHKIKQARZUYMW-JOCHJYFZSA-N 1 1 444.604 4.942 20 30 IJEDMO C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1nc(Cl)cc(Cl)c1C#N)CC2 ZINC001164840374 720726866 /nfs/dbraw/zinc/72/68/66/720726866.db2.gz QEIRFMCRXCKBRK-KRWDZBQOSA-N 1 1 431.367 4.520 20 30 IJEDMO N#Cc1ccc(-c2cc(C(F)(F)N3CC4(C3)CC[N@@H+](CC3CC3)C4)cnc2Cl)cc1 ZINC001164775061 721303716 /nfs/dbraw/zinc/30/37/16/721303716.db2.gz NNXWOXAIJZCEIS-UHFFFAOYSA-N 1 1 428.914 4.741 20 30 IJEDMO Cc1c(Cl)c(Cl)nc(N2CCC3(CC([N@@H+](C)Cc4ccncc4)C3)CC2)c1C#N ZINC001164793553 721491895 /nfs/dbraw/zinc/49/18/95/721491895.db2.gz SONJEAVNRCTMRU-UHFFFAOYSA-N 1 1 430.383 4.845 20 30 IJEDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3nc(-c4ccc(F)cc4)ccc3C#N)C[C@H]21 ZINC001165025440 721802061 /nfs/dbraw/zinc/80/20/61/721802061.db2.gz OIAKQJYISNTWIF-BBVWWWHTSA-N 1 1 441.554 4.891 20 30 IJEDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nc(-c4ccc(F)cc4)ccc3C#N)C[C@@H]21 ZINC001165025441 721802152 /nfs/dbraw/zinc/80/21/52/721802152.db2.gz OIAKQJYISNTWIF-LJGDZFJRSA-N 1 1 441.554 4.891 20 30 IJEDMO Cc1cccc2nc(Cl)c(C#N)c(N3CC[C@@H]4[C@H](C[C@H](Cn5cccn5)[N@@H+]4C(C)C)C3)c12 ZINC001164843624 720651545 /nfs/dbraw/zinc/65/15/45/720651545.db2.gz WNLHKBAPCCDKDT-WOIUINJBSA-N 1 1 449.002 4.643 20 30 IJEDMO C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1nc(-c3cccs3)ccc1C#N)CC2 ZINC001164841762 720712723 /nfs/dbraw/zinc/71/27/23/720712723.db2.gz WTHKIKQARZUYMW-QFIPXVFZSA-N 1 1 444.604 4.942 20 30 IJEDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nc(-c4ccc(F)cc4)ccc3C#N)C[C@H]21 ZINC001165025443 721801941 /nfs/dbraw/zinc/80/19/41/721801941.db2.gz OIAKQJYISNTWIF-YMVVMYQSSA-N 1 1 441.554 4.891 20 30 IJEDMO Cc1ccc(C[N@H+]2CCOC3(CCN(c4cc(C#N)c5cc(Cl)ccc5n4)CC3)C2)cc1 ZINC001164942643 721933367 /nfs/dbraw/zinc/93/33/67/721933367.db2.gz MKKFWKKMOCRFPM-UHFFFAOYSA-N 1 1 446.982 4.940 20 30 IJEDMO Cc1ccc([C@H](C#N)c2ccc(N3CCC[C@]4(CC[N@H+]4Cc4cccc(F)c4)C3)nn2)cc1 ZINC001164992758 722192875 /nfs/dbraw/zinc/19/28/75/722192875.db2.gz AXPMTMKXPYHXDI-IGKIAQTJSA-N 1 1 441.554 4.825 20 30 IJEDMO N#C[C@@H](c1ccc(N2CCC[C@@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)nn1)c1ccccc1F ZINC001164994959 722203329 /nfs/dbraw/zinc/20/33/29/722203329.db2.gz JYRNWSQMUFAOOJ-ATIYNZHBSA-N 1 1 445.517 4.655 20 30 IJEDMO C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1nc3c(cc1C#N)CCCC3(C)C)CC2 ZINC001164837027 720727929 /nfs/dbraw/zinc/72/79/29/720727929.db2.gz CVIXYBBGYLSKSF-XMMPIXPASA-N 1 1 444.623 4.827 20 30 IJEDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3nc4c(cc3C#N)CCCC4(C)C)C[C@H]21 ZINC001165019065 721830847 /nfs/dbraw/zinc/83/08/47/721830847.db2.gz ARMAXPHHMMZSMW-TUACAJSNSA-N 1 1 429.612 4.699 20 30 IJEDMO N#Cc1cc(Cl)nc(C(F)(F)N2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)c1 ZINC001165044119 721939813 /nfs/dbraw/zinc/93/98/13/721939813.db2.gz IWJYTTDFUIFRPQ-UHFFFAOYSA-N 1 1 434.277 4.680 20 30 IJEDMO N#Cc1ccc(Cl)nc1C(F)(F)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC001165044526 721940090 /nfs/dbraw/zinc/94/00/90/721940090.db2.gz MIAWVQVRWQUVFX-UHFFFAOYSA-N 1 1 434.277 4.680 20 30 IJEDMO C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1nc(C#N)c(Cl)cc1Cl)CC2 ZINC001164838845 720722207 /nfs/dbraw/zinc/72/22/07/720722207.db2.gz JJIFXTJHJYGLKJ-QGZVFWFLSA-N 1 1 431.367 4.520 20 30 IJEDMO CCCc1cc(C#N)c(N2CCC(F)(F)[C@]3(CC[N@@H+](Cc4ccccn4)C3)C2)nc1Cl ZINC001164906096 721710659 /nfs/dbraw/zinc/71/06/59/721710659.db2.gz JSUOPIIUXLYPAW-QFIPXVFZSA-N 1 1 445.945 4.692 20 30 IJEDMO N#Cc1c(Cl)c2ccc(F)cc2nc1N1CCC2(CC[N@@H+](Cc3cccnc3)C2)CC1 ZINC001164964109 722024872 /nfs/dbraw/zinc/02/48/72/722024872.db2.gz VMNOGJPIEVTXHQ-UHFFFAOYSA-N 1 1 435.934 4.786 20 30 IJEDMO Cc1nc(C[N@@H+]2CCCC23CCN(C(F)(F)c2cnc(Cl)c(C#N)c2)CC3)cs1 ZINC001164694354 719808839 /nfs/dbraw/zinc/80/88/39/719808839.db2.gz VWIRDCKPVDGBCT-UHFFFAOYSA-N 1 1 437.947 4.552 20 30 IJEDMO Cc1nc(C[N@H+]2CCCC23CCN(C(F)(F)c2cnc(Cl)c(C#N)c2)CC3)cs1 ZINC001164694354 719808841 /nfs/dbraw/zinc/80/88/41/719808841.db2.gz VWIRDCKPVDGBCT-UHFFFAOYSA-N 1 1 437.947 4.552 20 30 IJEDMO Cc1cnc(N2CCc3c(C[N@H+](C)Cc4ccco4)cncc3C2)c(C#C[Si](C)(C)C)c1 ZINC001164909005 721759357 /nfs/dbraw/zinc/75/93/57/721759357.db2.gz BWTAZTHNVOXPGS-UHFFFAOYSA-N 1 1 444.655 4.802 20 30 IJEDMO Cc1cnc(N2CCc3c(C[N@@H+](C)Cc4ccco4)cncc3C2)c(C#C[Si](C)(C)C)c1 ZINC001164909005 721759361 /nfs/dbraw/zinc/75/93/61/721759361.db2.gz BWTAZTHNVOXPGS-UHFFFAOYSA-N 1 1 444.655 4.802 20 30 IJEDMO CN(C)CC[N@@H+]1CC[C@H]2[C@H]1CCN2c1nc(-c2ccccc2)c(-c2ccccc2)cc1C#N ZINC001164932024 721888968 /nfs/dbraw/zinc/88/89/68/721888968.db2.gz HLOGZENAMGGHHI-FTJBHMTQSA-N 1 1 437.591 4.502 20 30 IJEDMO CN(C)CC[N@H+]1CC[C@H]2[C@H]1CCN2c1nc(-c2ccccc2)c(-c2ccccc2)cc1C#N ZINC001164932024 721888970 /nfs/dbraw/zinc/88/89/70/721888970.db2.gz HLOGZENAMGGHHI-FTJBHMTQSA-N 1 1 437.591 4.502 20 30 IJEDMO Cc1ccc2nc(N3CCC4(CC[N@@H+](Cc5cccnc5)C4)CC3)c(C#N)c(Cl)c2c1 ZINC001164964738 722025195 /nfs/dbraw/zinc/02/51/95/722025195.db2.gz YDBXGKYJYDBMNG-UHFFFAOYSA-N 1 1 431.971 4.956 20 30 IJEDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3cc(C#N)c4cc(Cl)ccc4n3)C[C@H]21 ZINC001165027726 721829656 /nfs/dbraw/zinc/82/96/56/721829656.db2.gz TWYNTGQYFJHOHJ-VXWZWFMZSA-N 1 1 431.971 4.892 20 30 IJEDMO N#C[C@H](c1ccc(N2CCC[C@@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)nn1)c1ccccc1F ZINC001164994967 722203666 /nfs/dbraw/zinc/20/36/66/722203666.db2.gz JYRNWSQMUFAOOJ-BKMJKUGQSA-N 1 1 445.517 4.655 20 30 IJEDMO C=CCN1C(=O)CC[C@]12CCCN(c1ccc3c(n1)CC[N@H+](Cc1ccccc1)C3)[C@@H]2CC ZINC001164702115 719821893 /nfs/dbraw/zinc/82/18/93/719821893.db2.gz QTKVOVFYNYGVNQ-NAKRPHOHSA-N 1 1 444.623 4.566 20 30 IJEDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3nc(-c4ccc(F)cc4)ccc3C#N)C[C@@H]21 ZINC001165025442 721802088 /nfs/dbraw/zinc/80/20/88/721802088.db2.gz OIAKQJYISNTWIF-PMWMKWCKSA-N 1 1 441.554 4.891 20 30 IJEDMO N#Cc1cnc(Cl)cc1C(F)(F)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC001165044120 721939933 /nfs/dbraw/zinc/93/99/33/721939933.db2.gz IWKCTMSGWBUCAF-UHFFFAOYSA-N 1 1 434.277 4.680 20 30 IJEDMO Cc1ccc2nc(N3CC[C@@H]4[C@@H](C[C@@H](Cn5cccn5)[N@@H+]4C(C)C)C3)c(C#N)c(Cl)c2c1 ZINC001164838788 720653142 /nfs/dbraw/zinc/65/31/42/720653142.db2.gz HNVMNSIVZKPYKN-SFYKDHMMSA-N 1 1 449.002 4.643 20 30 IJEDMO Cc1c(Cl)c(Cl)nc(N2CCC3(C[C@@H]([N@@H+](C)Cc4ccccc4)CO3)CC2)c1C#N ZINC001164839516 720673272 /nfs/dbraw/zinc/67/32/72/720673272.db2.gz JNGLRADBKNMBPV-GOSISDBHSA-N 1 1 445.394 4.828 20 30 IJEDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3cc(C#N)c4cc(Cl)ccc4n3)C[C@H]21 ZINC001165027711 721829742 /nfs/dbraw/zinc/82/97/42/721829742.db2.gz TWYNTGQYFJHOHJ-CUHUQNRHSA-N 1 1 431.971 4.892 20 30 IJEDMO N#Cc1ccc(-c2ccc(F)cc2)nc1N1CCC2(CC[N@@H+](Cc3cccnc3)C2)CC1 ZINC001164955066 722013158 /nfs/dbraw/zinc/01/31/58/722013158.db2.gz SKWFMWUOYXNMMZ-UHFFFAOYSA-N 1 1 427.527 4.647 20 30 IJEDMO Cc1cccc2nc(Cl)c(C#N)c(N3CC[C@@H]4[C@H](C[C@@H](Cn5cccn5)[N@@H+]4C(C)C)C3)c12 ZINC001164843625 720652319 /nfs/dbraw/zinc/65/23/19/720652319.db2.gz WNLHKBAPCCDKDT-XQBPLPMBSA-N 1 1 449.002 4.643 20 30 IJEDMO C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1nc3c(cc1C#N)CCCC3(C)C)CC2 ZINC001164837021 720727346 /nfs/dbraw/zinc/72/73/46/720727346.db2.gz CVIXYBBGYLSKSF-DEOSSOPVSA-N 1 1 444.623 4.827 20 30 IJEDMO 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CCCc1cc(C#N)c(N2CCC3(CC2)C[N@@H+](Cc2ccc(C)cc2)CCO3)nc1Cl ZINC001164938999 721927045 /nfs/dbraw/zinc/92/70/45/721927045.db2.gz GLZYJKMTGHEIJP-UHFFFAOYSA-N 1 1 439.003 4.739 20 30 IJEDMO Cc1c(F)ccc2nc(Cl)c(C#N)c(N3CCc4c(C[NH+](C)C)nn(C(C)C)c4C3)c12 ZINC001164653415 719318270 /nfs/dbraw/zinc/31/82/70/719318270.db2.gz MOTHHDNANRGGKV-UHFFFAOYSA-N 1 1 440.954 4.609 20 30 IJEDMO C=CCN1C(=O)CC[C@@]12CCCN(c1ccc3c(n1)CC[N@H+](Cc1ccccc1)C3)[C@H]2CC ZINC001164702101 719821876 /nfs/dbraw/zinc/82/18/76/719821876.db2.gz QTKVOVFYNYGVNQ-LBNVMWSVSA-N 1 1 444.623 4.566 20 30 IJEDMO C=CCN1C(=O)CC[C@@]12CCCN(c1ccc3c(n1)CC[N@H+](Cc1ccccc1)C3)[C@@H]2CC ZINC001164702107 719821733 /nfs/dbraw/zinc/82/17/33/719821733.db2.gz QTKVOVFYNYGVNQ-LEAFIULHSA-N 1 1 444.623 4.566 20 30 IJEDMO C[N@H+](Cc1ccco1)Cc1cncc2c1CCN(c1cc(C#N)c3cc(Cl)ccc3n1)C2 ZINC001164910672 721764760 /nfs/dbraw/zinc/76/47/60/721764760.db2.gz KDZXKZWUJAEIFG-UHFFFAOYSA-N 1 1 443.938 4.943 20 30 IJEDMO C[N@@H+](Cc1ccco1)Cc1cncc2c1CCN(c1cc(C#N)c3cc(Cl)ccc3n1)C2 ZINC001164910672 721764761 /nfs/dbraw/zinc/76/47/61/721764761.db2.gz KDZXKZWUJAEIFG-UHFFFAOYSA-N 1 1 443.938 4.943 20 30 IJEDMO Cc1nc(C[N@H+]2CCCC23CCN(c2nc(Cl)c(Cl)c(C)c2C#N)CC3)cs1 ZINC001164693397 719805945 /nfs/dbraw/zinc/80/59/45/719805945.db2.gz SOJGVDDMEYFOHB-UHFFFAOYSA-N 1 1 436.412 4.968 20 30 IJEDMO N#Cc1ccc(-c2cccs2)nc1N1CCC2(CC1)C[N@@H+](Cc1cccs1)CCO2 ZINC001164707724 719898307 /nfs/dbraw/zinc/89/83/07/719898307.db2.gz WLBWSBGMVCVLME-UHFFFAOYSA-N 1 1 436.606 4.615 20 30 IJEDMO C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3nc4c(cc3C#N)CCCC4(C)C)C[C@@H]21 ZINC001165019057 721830872 /nfs/dbraw/zinc/83/08/72/721830872.db2.gz ARMAXPHHMMZSMW-FGCOXFRFSA-N 1 1 429.612 4.699 20 30 IJEDMO N#C[C@H](c1ccc(N2CCC[C@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)nn1)c1ccccc1F ZINC001164994971 722203457 /nfs/dbraw/zinc/20/34/57/722203457.db2.gz JYRNWSQMUFAOOJ-NVQXNPDNSA-N 1 1 445.517 4.655 20 30 IJEDMO Cc1nc(C[N@@H+]2CCCC23CCN(C(F)(F)c2ccc(Cl)nc2C#N)CC3)cs1 ZINC001164691992 719807093 /nfs/dbraw/zinc/80/70/93/719807093.db2.gz DSAARUGBCBRYGU-UHFFFAOYSA-N 1 1 437.947 4.552 20 30 IJEDMO Cc1nc(C[N@H+]2CCCC23CCN(C(F)(F)c2ccc(Cl)nc2C#N)CC3)cs1 ZINC001164691992 719807094 /nfs/dbraw/zinc/80/70/94/719807094.db2.gz DSAARUGBCBRYGU-UHFFFAOYSA-N 1 1 437.947 4.552 20 30 IJEDMO Cc1ccc2nc(N3CC[C@@H]4[C@@H](C[C@H](Cn5cccn5)[N@@H+]4C(C)C)C3)c(C#N)c(Cl)c2c1 ZINC001164838790 720651879 /nfs/dbraw/zinc/65/18/79/720651879.db2.gz HNVMNSIVZKPYKN-YCRNBWNJSA-N 1 1 449.002 4.643 20 30 IJEDMO Cc1cccc2nc(Cl)c(C#N)c(N3CC[C@@H]4[C@@H](C[C@@H](Cn5cccn5)[N@@H+]4C(C)C)C3)c12 ZINC001164843622 720652596 /nfs/dbraw/zinc/65/25/96/720652596.db2.gz WNLHKBAPCCDKDT-CNNODRBYSA-N 1 1 449.002 4.643 20 30 IJEDMO C=CCN1C(=O)CC[C@]12CCCN(c1ccc3c(n1)CC[N@H+](Cc1ccccc1)C3)[C@H]2CC ZINC001164702110 719821702 /nfs/dbraw/zinc/82/17/02/719821702.db2.gz QTKVOVFYNYGVNQ-LSYYVWMOSA-N 1 1 444.623 4.566 20 30 IJEDMO Cc1ccc([C@@H](C#N)c2ccc(N3CCC[C@]4(CC[N@H+]4Cc4cccc(F)c4)C3)nn2)cc1 ZINC001164992776 722193224 /nfs/dbraw/zinc/19/32/24/722193224.db2.gz AXPMTMKXPYHXDI-SQHAQQRYSA-N 1 1 441.554 4.825 20 30 IJEDMO Cc1c(F)ccc2nc(Cl)c(C#N)c(N3CCn4c(C[N@H+](C)C(C)C)cnc4[C@H]3C)c12 ZINC001164862390 721024520 /nfs/dbraw/zinc/02/45/20/721024520.db2.gz QBRTZUWHIKRYJM-OAHLLOKOSA-N 1 1 440.954 4.825 20 30 IJEDMO N#Cc1c(Cl)nccc1C(F)(F)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC001165043669 721940153 /nfs/dbraw/zinc/94/01/53/721940153.db2.gz ADQMUPOEQYHEJQ-UHFFFAOYSA-N 1 1 434.277 4.680 20 30 IJEDMO