smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(OC)cc(C#N)n1)CC2 ZINC001164658967 719351234 /nfs/dbraw/zinc/35/12/34/719351234.db2.gz NPHDTOAFHGRRBF-UHFFFAOYSA-N 1 2 428.540 3.657 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(OC)cc(C#N)n1)CC2 ZINC001164658967 719351235 /nfs/dbraw/zinc/35/12/35/719351235.db2.gz NPHDTOAFHGRRBF-UHFFFAOYSA-N 1 2 428.540 3.657 20 30 IHEDLO C=CCOC[C@@H]1CCC[C@]12CN(c1ncnc3c1C[N@H+](Cc1ccccc1)CC3)CCO2 ZINC001164980425 722167181 /nfs/dbraw/zinc/16/71/81/722167181.db2.gz YBORRROHVWDPSU-NVQXNPDNSA-N 1 2 434.584 3.613 20 30 IHEDLO C=CCOC[C@@H]1CCC[C@]12CN(c1ncnc3c1C[N@@H+](Cc1ccccc1)CC3)CCO2 ZINC001164980425 722167183 /nfs/dbraw/zinc/16/71/83/722167183.db2.gz YBORRROHVWDPSU-NVQXNPDNSA-N 1 2 434.584 3.613 20 30 IHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)ncc1C#N)CC2 ZINC001164663528 719347766 /nfs/dbraw/zinc/34/77/66/719347766.db2.gz JWBNDYPYWWXGFU-UHFFFAOYSA-N 1 2 433.947 3.696 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)ncc1C#N)CC2 ZINC001164663528 719347770 /nfs/dbraw/zinc/34/77/70/719347770.db2.gz JWBNDYPYWWXGFU-UHFFFAOYSA-N 1 2 433.947 3.696 20 30 IHEDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2nc3cc(F)c(F)cc3c(Cl)c2C#N)CC1 ZINC001164918114 721822218 /nfs/dbraw/zinc/82/22/18/721822218.db2.gz BOUUCUVRRQFTCD-UHFFFAOYSA-N 1 2 442.901 3.984 20 30 IHEDLO N#Cc1cccc(-c2cc(C(F)(F)N3CC[NH+](C[C@@H]4CCCO4)CC3)c(Cl)nn2)c1 ZINC001165043343 721926394 /nfs/dbraw/zinc/92/63/94/721926394.db2.gz JONDZPNIOMHLAW-KRWDZBQOSA-N 1 2 433.890 3.515 20 30 IHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc3c(C#N)c[nH]c3n1)CC2 ZINC001164658131 719352431 /nfs/dbraw/zinc/35/24/31/719352431.db2.gz DSAXNUMUJYDDIV-UHFFFAOYSA-N 1 2 438.539 3.524 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc3c(C#N)c[nH]c3n1)CC2 ZINC001164658131 719352432 /nfs/dbraw/zinc/35/24/32/719352432.db2.gz DSAXNUMUJYDDIV-UHFFFAOYSA-N 1 2 438.539 3.524 20 30 IHEDLO CSc1nc(-c2ccccc2)nc(N2CCCn3c(C[N@H+](C)C(C)C)nnc3C2)c1C#N ZINC001165009059 721707044 /nfs/dbraw/zinc/70/70/44/721707044.db2.gz OFDIZWXWPNOENB-UHFFFAOYSA-N 1 2 448.600 3.579 20 30 IHEDLO CSc1nc(-c2ccccc2)nc(N2CCCn3c(C[N@@H+](C)C(C)C)nnc3C2)c1C#N ZINC001165009059 721707047 /nfs/dbraw/zinc/70/70/47/721707047.db2.gz OFDIZWXWPNOENB-UHFFFAOYSA-N 1 2 448.600 3.579 20 30 IHEDLO CC1(C)CCCc2cc(C#N)c(N3CCC4(CC3)C(=O)NCC[N@H+]4Cc3ccccc3)nc21 ZINC001164948796 721981461 /nfs/dbraw/zinc/98/14/61/721981461.db2.gz LLPSXCWAJJGIRD-UHFFFAOYSA-N 1 2 443.595 3.538 20 30 IHEDLO CC1(C)CCCc2cc(C#N)c(N3CCC4(CC3)C(=O)NCC[N@@H+]4Cc3ccccc3)nc21 ZINC001164948796 721981464 /nfs/dbraw/zinc/98/14/64/721981464.db2.gz LLPSXCWAJJGIRD-UHFFFAOYSA-N 1 2 443.595 3.538 20 30 IHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(Cl)nc1C#N)CC2 ZINC001164664591 719347487 /nfs/dbraw/zinc/34/74/87/719347487.db2.gz ZSSDZXHFUWCOJU-UHFFFAOYSA-N 1 2 433.947 3.696 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(Cl)nc1C#N)CC2 ZINC001164664591 719347488 /nfs/dbraw/zinc/34/74/88/719347488.db2.gz ZSSDZXHFUWCOJU-UHFFFAOYSA-N 1 2 433.947 3.696 20 30 IHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc(OC)c1C#N)CC2 ZINC001164663527 719349327 /nfs/dbraw/zinc/34/93/27/719349327.db2.gz JVRJADDETXRZNY-UHFFFAOYSA-N 1 2 428.540 3.657 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc(OC)c1C#N)CC2 ZINC001164663527 719349330 /nfs/dbraw/zinc/34/93/30/719349330.db2.gz JVRJADDETXRZNY-UHFFFAOYSA-N 1 2 428.540 3.657 20 30 IHEDLO CCCc1cc(C#N)c(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)nc1Cl ZINC001164948191 721975813 /nfs/dbraw/zinc/97/58/13/721975813.db2.gz VDNQGFGPWOZUGM-UHFFFAOYSA-N 1 2 437.975 3.530 20 30 IHEDLO CCCc1cc(C#N)c(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)nc1Cl ZINC001164948191 721975815 /nfs/dbraw/zinc/97/58/15/721975815.db2.gz VDNQGFGPWOZUGM-UHFFFAOYSA-N 1 2 437.975 3.530 20 30 IHEDLO Cc1cnc2n1CC[N@@H+](C)C21CCN(C(F)(F)c2cc(Cl)nc(Cl)c2C#N)CC1 ZINC001164919254 721812616 /nfs/dbraw/zinc/81/26/16/721812616.db2.gz XFUHACAOSNMGNV-UHFFFAOYSA-N 1 2 441.313 3.751 20 30 IHEDLO Cc1cnc2n1CC[N@H+](C)C21CCN(C(F)(F)c2cc(Cl)nc(Cl)c2C#N)CC1 ZINC001164919254 721812617 /nfs/dbraw/zinc/81/26/17/721812617.db2.gz XFUHACAOSNMGNV-UHFFFAOYSA-N 1 2 441.313 3.751 20 30 IHEDLO C=CCN1C(=O)CC[C@]12CCCN(c1ncnc3c1C[N@H+](Cc1ccccc1)CC3)[C@@H]2CC ZINC001164699036 719821488 /nfs/dbraw/zinc/82/14/88/719821488.db2.gz GGIBLGYKXMUAFE-SQHAQQRYSA-N 1 2 445.611 3.961 20 30 IHEDLO C=CCN1C(=O)CC[C@]12CCCN(c1ncnc3c1C[N@@H+](Cc1ccccc1)CC3)[C@@H]2CC ZINC001164699036 719821489 /nfs/dbraw/zinc/82/14/89/719821489.db2.gz GGIBLGYKXMUAFE-SQHAQQRYSA-N 1 2 445.611 3.961 20 30 IHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)cnc1C#N)CC2 ZINC001164663066 719347815 /nfs/dbraw/zinc/34/78/15/719347815.db2.gz CGZLTHUEMJIHTN-UHFFFAOYSA-N 1 2 433.947 3.696 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)cnc1C#N)CC2 ZINC001164663066 719347818 /nfs/dbraw/zinc/34/78/18/719347818.db2.gz CGZLTHUEMJIHTN-UHFFFAOYSA-N 1 2 433.947 3.696 20 30 IHEDLO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1C[C@H]2C[NH+](Cc3nccs3)C[C@@H]2C1 ZINC001164782121 721391145 /nfs/dbraw/zinc/39/11/45/721391145.db2.gz DBWLDNWDDVZFRS-GHMZBOCLSA-N 1 2 430.311 3.830 20 30 IHEDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2cnc(Cl)nc2Oc2cccc(C#N)c2)CC1 ZINC001164919124 721821571 /nfs/dbraw/zinc/82/15/71/721821571.db2.gz MUXZIYBZLBQWMV-UHFFFAOYSA-N 1 2 449.946 3.740 20 30 IHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(OC)c(C#N)cc1F)CC2 ZINC001164660705 719353272 /nfs/dbraw/zinc/35/32/72/719353272.db2.gz XPNMPKFMCXFUIY-UHFFFAOYSA-N 1 2 446.530 3.796 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(OC)c(C#N)cc1F)CC2 ZINC001164660705 719353275 /nfs/dbraw/zinc/35/32/75/719353275.db2.gz XPNMPKFMCXFUIY-UHFFFAOYSA-N 1 2 446.530 3.796 20 30 IHEDLO N#Cc1ccc(-c2cc(C(F)(F)N3CC[NH+](C[C@H]4CCCO4)CC3)c(Cl)nn2)cc1 ZINC001165043308 721926283 /nfs/dbraw/zinc/92/62/83/721926283.db2.gz IPCMTYGRZUCXPT-QGZVFWFLSA-N 1 2 433.890 3.515 20 30 IHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nnc(Cl)cc1C#N)CC2 ZINC001164663856 719347503 /nfs/dbraw/zinc/34/75/03/719347503.db2.gz NVCYRNICUHNSLX-UHFFFAOYSA-N 1 2 433.947 3.696 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nnc(Cl)cc1C#N)CC2 ZINC001164663856 719347505 /nfs/dbraw/zinc/34/75/05/719347505.db2.gz NVCYRNICUHNSLX-UHFFFAOYSA-N 1 2 433.947 3.696 20 30 IHEDLO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1C[C@@H]2C[NH+](Cc3nccs3)C[C@H]2C1 ZINC001164782123 721391527 /nfs/dbraw/zinc/39/15/27/721391527.db2.gz DBWLDNWDDVZFRS-QWRGUYRKSA-N 1 2 430.311 3.830 20 30 IHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C)cc1C=NO)CC2 ZINC001164660529 719352314 /nfs/dbraw/zinc/35/23/14/719352314.db2.gz USRRECNQCQFVHE-UHFFFAOYSA-N 1 2 430.556 3.893 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C)cc1C=NO)CC2 ZINC001164660529 719352318 /nfs/dbraw/zinc/35/23/18/719352318.db2.gz USRRECNQCQFVHE-UHFFFAOYSA-N 1 2 430.556 3.893 20 30 IHEDLO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1CCc2onc(Cn3cc[nH+]c3)c2C1 ZINC001164676425 719562748 /nfs/dbraw/zinc/56/27/48/719562748.db2.gz AZFPWYVJFAWWJL-UHFFFAOYSA-N 1 2 425.226 3.600 20 30 IHEDLO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1C[C@@H]2C[N@@H+](Cc3nccs3)C[C@@H]2C1 ZINC001164782122 721391269 /nfs/dbraw/zinc/39/12/69/721391269.db2.gz DBWLDNWDDVZFRS-PHIMTYICSA-N 1 2 430.311 3.830 20 30 IHEDLO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1C[C@@H]2C[N@H+](Cc3nccs3)C[C@@H]2C1 ZINC001164782122 721391272 /nfs/dbraw/zinc/39/12/72/721391272.db2.gz DBWLDNWDDVZFRS-PHIMTYICSA-N 1 2 430.311 3.830 20 30 IHEDLO Cc1c(Cl)c(Cl)nc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c1C#N ZINC001164946740 721971430 /nfs/dbraw/zinc/97/14/30/721971430.db2.gz VRACWCUXFIHHCN-UHFFFAOYSA-N 1 2 444.366 3.540 20 30 IHEDLO Cc1c(Cl)c(Cl)nc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c1C#N ZINC001164946740 721971433 /nfs/dbraw/zinc/97/14/33/721971433.db2.gz VRACWCUXFIHHCN-UHFFFAOYSA-N 1 2 444.366 3.540 20 30 IHEDLO C=CC[NH+]1CCN([C@]2(F)CN(Cc3ccccc3)Cc3c(Cl)nc(Cl)nc32)CC1 ZINC001165032501 721868094 /nfs/dbraw/zinc/86/80/94/721868094.db2.gz VTUVXOAOXBPNTC-OAQYLSRUSA-N 1 2 436.362 3.725 20 30 IHEDLO C=CC[NH+]1CCN([C@@]2(F)CN(Cc3ccccc3)Cc3c(Cl)nc(Cl)nc32)CC1 ZINC001165032500 721868310 /nfs/dbraw/zinc/86/83/10/721868310.db2.gz VTUVXOAOXBPNTC-NRFANRHFSA-N 1 2 436.362 3.725 20 30 IHEDLO C=CCN1C(=O)CC[C@@]12CCCN(c1ncnc3c1C[N@H+](Cc1ccccc1)CC3)[C@H]2CC ZINC001164699031 719821529 /nfs/dbraw/zinc/82/15/29/719821529.db2.gz GGIBLGYKXMUAFE-RPLLCQBOSA-N 1 2 445.611 3.961 20 30 IHEDLO C=CCN1C(=O)CC[C@@]12CCCN(c1ncnc3c1C[N@@H+](Cc1ccccc1)CC3)[C@H]2CC ZINC001164699031 719821530 /nfs/dbraw/zinc/82/15/30/719821530.db2.gz GGIBLGYKXMUAFE-RPLLCQBOSA-N 1 2 445.611 3.961 20 30 IHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC001164637777 719234717 /nfs/dbraw/zinc/23/47/17/719234717.db2.gz MTRORYXCLJKZTH-JBYIUTFZSA-N 1 2 449.580 3.506 20 30 IHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC001164637777 719234720 /nfs/dbraw/zinc/23/47/20/719234720.db2.gz MTRORYXCLJKZTH-JBYIUTFZSA-N 1 2 449.580 3.506 20 30 IHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])cc1C#N)CC2 ZINC001164662950 719349049 /nfs/dbraw/zinc/34/90/49/719349049.db2.gz BIYDVSLHLUQKAY-UHFFFAOYSA-N 1 2 443.511 3.556 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])cc1C#N)CC2 ZINC001164662950 719349053 /nfs/dbraw/zinc/34/90/53/719349053.db2.gz BIYDVSLHLUQKAY-UHFFFAOYSA-N 1 2 443.511 3.556 20 30 IHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC001164637780 719234749 /nfs/dbraw/zinc/23/47/49/719234749.db2.gz MTRORYXCLJKZTH-KGVIQGDOSA-N 1 2 449.580 3.506 20 30 IHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC001164637780 719234751 /nfs/dbraw/zinc/23/47/51/719234751.db2.gz MTRORYXCLJKZTH-KGVIQGDOSA-N 1 2 449.580 3.506 20 30 IHEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cc(Cl)nc(Cl)c1C#N)C2 ZINC001165007987 721695491 /nfs/dbraw/zinc/69/54/91/721695491.db2.gz HYRZYGWYIUUICG-UHFFFAOYSA-N 1 2 444.317 3.647 20 30 IHEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cc(Cl)nc(Cl)c1C#N)C2 ZINC001165007987 721695495 /nfs/dbraw/zinc/69/54/95/721695495.db2.gz HYRZYGWYIUUICG-UHFFFAOYSA-N 1 2 444.317 3.647 20 30 IHEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ccc(COc3ccc(CC#N)cc3)cn1)C2 ZINC001165010082 721715733 /nfs/dbraw/zinc/71/57/33/721715733.db2.gz ZHXRICLDZAIATN-UHFFFAOYSA-N 1 2 445.571 3.569 20 30 IHEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ccc(COc3ccc(CC#N)cc3)cn1)C2 ZINC001165010082 721715738 /nfs/dbraw/zinc/71/57/38/721715738.db2.gz ZHXRICLDZAIATN-UHFFFAOYSA-N 1 2 445.571 3.569 20 30 IHEDLO C=CCN1C(=O)CC[C@]12CCCN(c1ncnc3c1C[N@H+](Cc1ccccc1)CC3)[C@H]2CC ZINC001164699020 719821298 /nfs/dbraw/zinc/82/12/98/719821298.db2.gz GGIBLGYKXMUAFE-IGKIAQTJSA-N 1 2 445.611 3.961 20 30 IHEDLO C=CCN1C(=O)CC[C@]12CCCN(c1ncnc3c1C[N@@H+](Cc1ccccc1)CC3)[C@H]2CC ZINC001164699020 719821300 /nfs/dbraw/zinc/82/13/00/719821300.db2.gz GGIBLGYKXMUAFE-IGKIAQTJSA-N 1 2 445.611 3.961 20 30 IHEDLO CN(Cc1ccc(C#N)cc1)c1ncccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC001165017457 721837120 /nfs/dbraw/zinc/83/71/20/721837120.db2.gz MOQXGPSTDMKATE-UHFFFAOYSA-N 1 2 425.536 3.548 20 30 IHEDLO C=CCn1c2nnc(SCc3[nH+]ccn3Cc3ccccc3)n2c2ccccc2c1=O ZINC000040067256 519272949 /nfs/dbraw/zinc/27/29/49/519272949.db2.gz FXEPVLHJPLZKQN-UHFFFAOYSA-N 1 2 428.521 3.767 20 30 IHEDLO CSc1nc(-c2ccccc2)nc(N2CCC3(CC2)c2[nH+]cc(C)n2CCN3C)c1C#N ZINC001164917819 721816965 /nfs/dbraw/zinc/81/69/65/721816965.db2.gz IGVFZILWZJYSFS-UHFFFAOYSA-N 1 2 445.596 3.683 20 30 IHEDLO N#Cc1cccc(-c2cc(C(F)(F)N3CC[NH+](C[C@H]4CCCO4)CC3)c(Cl)nn2)c1 ZINC001165043344 721926386 /nfs/dbraw/zinc/92/63/86/721926386.db2.gz JONDZPNIOMHLAW-QGZVFWFLSA-N 1 2 433.890 3.515 20 30 IHEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncnc3[nH]cc(C#N)c31)CC2 ZINC001164663618 719345835 /nfs/dbraw/zinc/34/58/35/719345835.db2.gz ZDLNBOJLIYTCGK-UHFFFAOYSA-N 1 2 438.539 3.524 20 30 IHEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncnc3[nH]cc(C#N)c31)CC2 ZINC001164663618 719345838 /nfs/dbraw/zinc/34/58/38/719345838.db2.gz ZDLNBOJLIYTCGK-UHFFFAOYSA-N 1 2 438.539 3.524 20 30 IHEDLO C=CCOC[C@H]1CCC[C@@]12CN(c1ncnc3c1C[N@H+](Cc1ccccc1)CC3)CCO2 ZINC001164980416 722166989 /nfs/dbraw/zinc/16/69/89/722166989.db2.gz YBORRROHVWDPSU-ATIYNZHBSA-N 1 2 434.584 3.613 20 30 IHEDLO C=CCOC[C@H]1CCC[C@@]12CN(c1ncnc3c1C[N@@H+](Cc1ccccc1)CC3)CCO2 ZINC001164980416 722166993 /nfs/dbraw/zinc/16/69/93/722166993.db2.gz YBORRROHVWDPSU-ATIYNZHBSA-N 1 2 434.584 3.613 20 30 IHEDLO C=CCOC[C@@H]1CCC[C@@]12CN(c1ncnc3c1C[N@H+](Cc1ccccc1)CC3)CCO2 ZINC001164980418 722166966 /nfs/dbraw/zinc/16/69/66/722166966.db2.gz YBORRROHVWDPSU-BKMJKUGQSA-N 1 2 434.584 3.613 20 30 IHEDLO C=CCOC[C@@H]1CCC[C@@]12CN(c1ncnc3c1C[N@@H+](Cc1ccccc1)CC3)CCO2 ZINC001164980418 722166969 /nfs/dbraw/zinc/16/69/69/722166969.db2.gz YBORRROHVWDPSU-BKMJKUGQSA-N 1 2 434.584 3.613 20 30 IHEDLO C=CCOC[C@H]1CCC[C@]12CN(c1ncnc3c1C[N@H+](Cc1ccccc1)CC3)CCO2 ZINC001164980421 722167085 /nfs/dbraw/zinc/16/70/85/722167085.db2.gz YBORRROHVWDPSU-GJZUVCINSA-N 1 2 434.584 3.613 20 30 IHEDLO C=CCOC[C@H]1CCC[C@]12CN(c1ncnc3c1C[N@@H+](Cc1ccccc1)CC3)CCO2 ZINC001164980421 722167086 /nfs/dbraw/zinc/16/70/86/722167086.db2.gz YBORRROHVWDPSU-GJZUVCINSA-N 1 2 434.584 3.613 20 30 IHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC001164637783 719234552 /nfs/dbraw/zinc/23/45/52/719234552.db2.gz MTRORYXCLJKZTH-NJNPRVFISA-N 1 2 449.580 3.506 20 30 IHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC001164637783 719234555 /nfs/dbraw/zinc/23/45/55/719234555.db2.gz MTRORYXCLJKZTH-NJNPRVFISA-N 1 2 449.580 3.506 20 30 IHEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1nc3cc(F)c(F)cc3c(Cl)c1C#N)C2 ZINC001165011012 721721767 /nfs/dbraw/zinc/72/17/67/721721767.db2.gz MDDAWDBZNVHZGM-UHFFFAOYSA-N 1 2 445.905 3.880 20 30 IHEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1nc3cc(F)c(F)cc3c(Cl)c1C#N)C2 ZINC001165011012 721721771 /nfs/dbraw/zinc/72/17/71/721721771.db2.gz MDDAWDBZNVHZGM-UHFFFAOYSA-N 1 2 445.905 3.880 20 30 IHEDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2cnc(Cl)nc2Oc2ccc(C#N)cc2)CC1 ZINC001164918966 721821654 /nfs/dbraw/zinc/82/16/54/721821654.db2.gz JKCNLZPXYWJVCB-UHFFFAOYSA-N 1 2 449.946 3.740 20 30 IHEDLO N#Cc1c(Cl)c2ccccc2nc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164948337 721978406 /nfs/dbraw/zinc/97/84/06/721978406.db2.gz XSLQJDXCIDRPJV-UHFFFAOYSA-N 1 2 445.954 3.731 20 30 IHEDLO N#Cc1c(Cl)c2ccccc2nc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164948337 721978408 /nfs/dbraw/zinc/97/84/08/721978408.db2.gz XSLQJDXCIDRPJV-UHFFFAOYSA-N 1 2 445.954 3.731 20 30 IHEDLO N#Cc1cc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)nc2ccc(Cl)cc12 ZINC001164950602 721980870 /nfs/dbraw/zinc/98/08/70/721980870.db2.gz WAFHRHQIOYHKII-UHFFFAOYSA-N 1 2 445.954 3.731 20 30 IHEDLO N#Cc1cc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)nc2ccc(Cl)cc12 ZINC001164950602 721980871 /nfs/dbraw/zinc/98/08/71/721980871.db2.gz WAFHRHQIOYHKII-UHFFFAOYSA-N 1 2 445.954 3.731 20 30 IHEDLO C=CCN1C(=O)CC[C@@]12CCCN(c1ncnc3c1C[N@H+](Cc1ccccc1)CC3)[C@@H]2CC ZINC001164699034 719821337 /nfs/dbraw/zinc/82/13/37/719821337.db2.gz GGIBLGYKXMUAFE-SHQCIBLASA-N 1 2 445.611 3.961 20 30 IHEDLO C=CCN1C(=O)CC[C@@]12CCCN(c1ncnc3c1C[N@@H+](Cc1ccccc1)CC3)[C@@H]2CC ZINC001164699034 719821338 /nfs/dbraw/zinc/82/13/38/719821338.db2.gz GGIBLGYKXMUAFE-SHQCIBLASA-N 1 2 445.611 3.961 20 30 IHEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1nc3cc(F)ccc3c(Cl)c1C#N)C2 ZINC001165009938 721722104 /nfs/dbraw/zinc/72/21/04/721722104.db2.gz CDPJWRAXNICGFM-UHFFFAOYSA-N 1 2 427.915 3.741 20 30 IHEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1nc3cc(F)ccc3c(Cl)c1C#N)C2 ZINC001165009938 721722105 /nfs/dbraw/zinc/72/21/05/721722105.db2.gz CDPJWRAXNICGFM-UHFFFAOYSA-N 1 2 427.915 3.741 20 30 IHEDLO N#Cc1ccc(-c2cccs2)nc1N1CCC2(CC1)C(=O)NCC[N@@H+]2Cc1ccccc1 ZINC001164948127 721979101 /nfs/dbraw/zinc/97/91/01/721979101.db2.gz JKEOMYUTVQPBOW-UHFFFAOYSA-N 1 2 443.576 3.653 20 30 IHEDLO N#Cc1ccc(-c2cccs2)nc1N1CCC2(CC1)C(=O)NCC[N@H+]2Cc1ccccc1 ZINC001164948127 721979103 /nfs/dbraw/zinc/97/91/03/721979103.db2.gz JKEOMYUTVQPBOW-UHFFFAOYSA-N 1 2 443.576 3.653 20 30 IHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC001164637785 719235068 /nfs/dbraw/zinc/23/50/68/719235068.db2.gz MTRORYXCLJKZTH-NPPFBWRTSA-N 1 2 449.580 3.506 20 30 IHEDLO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC001164637785 719235074 /nfs/dbraw/zinc/23/50/74/719235074.db2.gz MTRORYXCLJKZTH-NPPFBWRTSA-N 1 2 449.580 3.506 20 30 IHEDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2cnc(Cl)nc2Oc2ccccc2C#N)CC1 ZINC001164919715 721821883 /nfs/dbraw/zinc/82/18/83/721821883.db2.gz ULHPAZWUDYPODF-UHFFFAOYSA-N 1 2 449.946 3.740 20 30 IHEDLO N#Cc1ccc(-c2cc(C(F)(F)N3CC[NH+](C[C@@H]4CCCO4)CC3)c(Cl)nn2)cc1 ZINC001165043306 721926423 /nfs/dbraw/zinc/92/64/23/721926423.db2.gz IPCMTYGRZUCXPT-KRWDZBQOSA-N 1 2 433.890 3.515 20 30 IHEDLO