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@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC001164705633 719852351 /nfs/dbraw/zinc/85/23/51/719852351.db2.gz VBHUWQAAVXJCFA-APPDUMDISA-N 1 2 433.292 2.529 20 5 IFBDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc([N+](=O)[O-])c(-c2ccccc2)n1 ZINC001164707965 719877781 /nfs/dbraw/zinc/87/77/81/719877781.db2.gz WVMJAFMJJDLLCG-WZONZLPQSA-N 1 2 440.500 2.890 20 5 IFBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(C)cc(C)c4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164820085 720372373 /nfs/dbraw/zinc/37/23/73/720372373.db2.gz KZMISMKDRYMFPJ-UHFFFAOYSA-N 1 2 444.561 2.685 20 5 IFBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(C)cc(C)c4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164820085 720372380 /nfs/dbraw/zinc/37/23/80/720372380.db2.gz KZMISMKDRYMFPJ-UHFFFAOYSA-N 1 2 444.561 2.685 20 5 IFBDLO Cc1cc(Cl)nc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c1[N+](=O)[O-] ZINC001164944144 721971947 /nfs/dbraw/zinc/97/19/47/721971947.db2.gz HBIVTXMHDMIHKL-UHFFFAOYSA-N 1 2 429.908 2.923 20 5 IFBDLO Cc1cc(Cl)nc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c1[N+](=O)[O-] ZINC001164944144 721971950 /nfs/dbraw/zinc/97/19/50/721971950.db2.gz HBIVTXMHDMIHKL-UHFFFAOYSA-N 1 2 429.908 2.923 20 5 IFBDLO O=[N+]([O-])c1cccc2nc(N3CCO[C@@]4(C3)COCC[N@H+](Cc3cccnc3)C4)ccc21 ZINC001164915618 721780885 /nfs/dbraw/zinc/78/08/85/721780885.db2.gz LZFDITVKKVHSSP-QHCPKHFHSA-N 1 2 435.484 2.646 20 5 IFBDLO O=[N+]([O-])c1cccc2nc(N3CCO[C@@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)ccc21 ZINC001164915618 721780892 /nfs/dbraw/zinc/78/08/92/721780892.db2.gz LZFDITVKKVHSSP-QHCPKHFHSA-N 1 2 435.484 2.646 20 5 IFBDLO CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N1CCC2(CC1)c1[nH+]cc(C)n1CCN2C ZINC001164919153 721813031 /nfs/dbraw/zinc/81/30/31/721813031.db2.gz VWMHRDAJFJFUKR-UHFFFAOYSA-N 1 2 448.911 2.766 20 5 IFBDLO Cc1cc([N+](=O)[O-])c(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)nc1Cl ZINC001164944121 721972263 /nfs/dbraw/zinc/97/22/63/721972263.db2.gz GQWDZPWWMRAMDP-UHFFFAOYSA-N 1 2 429.908 2.923 20 5 IFBDLO Cc1cc([N+](=O)[O-])c(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)nc1Cl ZINC001164944121 721972265 /nfs/dbraw/zinc/97/22/65/721972265.db2.gz GQWDZPWWMRAMDP-UHFFFAOYSA-N 1 2 429.908 2.923 20 5 IFBDLO COC(=O)c1cc([N+](=O)[O-])cnc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164673881 719496485 /nfs/dbraw/zinc/49/64/85/719496485.db2.gz TVZHIUDZQZGKEI-UHFFFAOYSA-N 1 2 444.463 2.787 20 5 IFBDLO COC(=O)c1cc([N+](=O)[O-])cnc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164673881 719496491 /nfs/dbraw/zinc/49/64/91/719496491.db2.gz TVZHIUDZQZGKEI-UHFFFAOYSA-N 1 2 444.463 2.787 20 5 IFBDLO COC(=O)c1cnc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC001164673148 719502616 /nfs/dbraw/zinc/50/26/16/719502616.db2.gz OHVDCINADOWQNT-UHFFFAOYSA-N 1 2 444.463 2.787 20 5 IFBDLO COC(=O)c1cnc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC001164673148 719502629 /nfs/dbraw/zinc/50/26/29/719502629.db2.gz OHVDCINADOWQNT-UHFFFAOYSA-N 1 2 444.463 2.787 20 5 IFBDLO O=[N+]([O-])c1ccc2ccc(N3CCO[C@]4(C3)COCC[N@H+](Cc3cccnc3)C4)nc2c1 ZINC001164912643 721777798 /nfs/dbraw/zinc/77/77/98/721777798.db2.gz NSYQOCANFNCIQB-HSZRJFAPSA-N 1 2 435.484 2.646 20 5 IFBDLO O=[N+]([O-])c1ccc2ccc(N3CCO[C@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)nc2c1 ZINC001164912643 721777801 /nfs/dbraw/zinc/77/78/01/721777801.db2.gz NSYQOCANFNCIQB-HSZRJFAPSA-N 1 2 435.484 2.646 20 5 IFBDLO O=[N+]([O-])c1cccc2nc(N3CCO[C@]4(C3)COCC[N@H+](Cc3cccnc3)C4)ccc21 ZINC001164915617 721781100 /nfs/dbraw/zinc/78/11/00/721781100.db2.gz LZFDITVKKVHSSP-HSZRJFAPSA-N 1 2 435.484 2.646 20 5 IFBDLO O=[N+]([O-])c1cccc2nc(N3CCO[C@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)ccc21 ZINC001164915617 721781102 /nfs/dbraw/zinc/78/11/02/721781102.db2.gz LZFDITVKKVHSSP-HSZRJFAPSA-N 1 2 435.484 2.646 20 5 IFBDLO Cc1cc(Cl)c([N+](=O)[O-])c(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)n1 ZINC001164946845 721972463 /nfs/dbraw/zinc/97/24/63/721972463.db2.gz XGXGOWYCDLAUKD-UHFFFAOYSA-N 1 2 429.908 2.923 20 5 IFBDLO Cc1cc(Cl)c([N+](=O)[O-])c(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)n1 ZINC001164946845 721972464 /nfs/dbraw/zinc/97/24/64/721972464.db2.gz XGXGOWYCDLAUKD-UHFFFAOYSA-N 1 2 429.908 2.923 20 5 IFBDLO COc1nc(C)c([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)n1 ZINC001164673859 719508892 /nfs/dbraw/zinc/50/88/92/719508892.db2.gz SJSXWADACLPYQR-UHFFFAOYSA-N 1 2 431.468 2.712 20 5 IFBDLO COc1nc(C)c([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)n1 ZINC001164673859 719508896 /nfs/dbraw/zinc/50/88/96/719508896.db2.gz SJSXWADACLPYQR-UHFFFAOYSA-N 1 2 431.468 2.712 20 5 IFBDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC001164704599 719847161 /nfs/dbraw/zinc/84/71/61/719847161.db2.gz RYIIXMRPRQZFIF-PIGZYNQJSA-N 1 2 433.292 2.529 20 5 IFBDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc([N+](=O)[O-])c(-c2ccccc2)n1 ZINC001164707962 719877848 /nfs/dbraw/zinc/87/78/48/719877848.db2.gz WVMJAFMJJDLLCG-FDDCHVKYSA-N 1 2 440.500 2.890 20 5 IFBDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc([N+](=O)[O-])c(C)c4C)CC3)C2=O)cs1 ZINC001164820369 720373189 /nfs/dbraw/zinc/37/31/89/720373189.db2.gz OZMGPBOYTDSYKO-UHFFFAOYSA-N 1 2 444.561 2.685 20 5 IFBDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc([N+](=O)[O-])c(C)c4C)CC3)C2=O)cs1 ZINC001164820369 720373199 /nfs/dbraw/zinc/37/31/99/720373199.db2.gz OZMGPBOYTDSYKO-UHFFFAOYSA-N 1 2 444.561 2.685 20 5 IFBDLO CSc1nc(Cl)c([N+](=O)[O-])c(N2CCCn3c(C[N@H+](C)C(C)C)nnc3C2)n1 ZINC001165008468 721696534 /nfs/dbraw/zinc/69/65/34/721696534.db2.gz JUTJDOCGXFLQBU-UHFFFAOYSA-N 1 2 426.934 2.602 20 5 IFBDLO CSc1nc(Cl)c([N+](=O)[O-])c(N2CCCn3c(C[N@@H+](C)C(C)C)nnc3C2)n1 ZINC001165008468 721696541 /nfs/dbraw/zinc/69/65/41/721696541.db2.gz JUTJDOCGXFLQBU-UHFFFAOYSA-N 1 2 426.934 2.602 20 5 IFBDLO COCCN1CC[N@H+](C)C2(CCN(c3cc4ccc(Cl)nc4cc3[N+](=O)[O-])CC2)C1=O ZINC001164644255 719285084 /nfs/dbraw/zinc/28/50/84/719285084.db2.gz FTEAYAUNSSVOIM-UHFFFAOYSA-N 1 2 447.923 2.556 20 5 IFBDLO COCCN1CC[N@@H+](C)C2(CCN(c3cc4ccc(Cl)nc4cc3[N+](=O)[O-])CC2)C1=O ZINC001164644255 719285088 /nfs/dbraw/zinc/28/50/88/719285088.db2.gz FTEAYAUNSSVOIM-UHFFFAOYSA-N 1 2 447.923 2.556 20 5 IFBDLO O=[N+]([O-])c1cc2ccccc2nc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164915977 721789430 /nfs/dbraw/zinc/78/94/30/721789430.db2.gz MRHACWQGGLHIFY-QHCPKHFHSA-N 1 2 435.484 2.646 20 5 IFBDLO O=[N+]([O-])c1cc2ccccc2nc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164915977 721789436 /nfs/dbraw/zinc/78/94/36/721789436.db2.gz MRHACWQGGLHIFY-QHCPKHFHSA-N 1 2 435.484 2.646 20 5 IFBDLO O=[N+]([O-])c1cccc2ccc(N3CCO[C@]4(C3)COCC[N@H+](Cc3cccnc3)C4)nc21 ZINC001164914126 721780783 /nfs/dbraw/zinc/78/07/83/721780783.db2.gz BYOPEOQSERAQLK-HSZRJFAPSA-N 1 2 435.484 2.646 20 5 IFBDLO O=[N+]([O-])c1cccc2ccc(N3CCO[C@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)nc21 ZINC001164914126 721780787 /nfs/dbraw/zinc/78/07/87/721780787.db2.gz BYOPEOQSERAQLK-HSZRJFAPSA-N 1 2 435.484 2.646 20 5 IFBDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC001164704595 719847362 /nfs/dbraw/zinc/84/73/62/719847362.db2.gz RYIIXMRPRQZFIF-GTNSWQLSSA-N 1 2 433.292 2.529 20 5 IFBDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC001164705635 719852138 /nfs/dbraw/zinc/85/21/38/719852138.db2.gz VBHUWQAAVXJCFA-GTNSWQLSSA-N 1 2 433.292 2.529 20 5 IFBDLO Cc1cc(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)nc2ccc([N+](=O)[O-])cc12 ZINC001164912496 721775474 /nfs/dbraw/zinc/77/54/74/721775474.db2.gz MVWMDELKBHQMCY-DEOSSOPVSA-N 1 2 449.511 2.954 20 5 IFBDLO Cc1cc(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)nc2ccc([N+](=O)[O-])cc12 ZINC001164912496 721775476 /nfs/dbraw/zinc/77/54/76/721775476.db2.gz MVWMDELKBHQMCY-DEOSSOPVSA-N 1 2 449.511 2.954 20 5 IFBDLO O=[N+]([O-])c1cc[n+]([O-])c(Cl)c1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164671664 719511213 /nfs/dbraw/zinc/51/12/13/719511213.db2.gz GYZNSCMSWVLZCJ-UHFFFAOYSA-N 1 2 436.871 2.892 20 5 IFBDLO O=[N+]([O-])c1cc[n+]([O-])c(Cl)c1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164671664 719511228 /nfs/dbraw/zinc/51/12/28/719511228.db2.gz GYZNSCMSWVLZCJ-UHFFFAOYSA-N 1 2 436.871 2.892 20 5 IFBDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc([N+](=O)[O-])c(-c2ccccc2)n1 ZINC001164707964 719877687 /nfs/dbraw/zinc/87/76/87/719877687.db2.gz WVMJAFMJJDLLCG-MBSDFSHPSA-N 1 2 440.500 2.890 20 5 IFBDLO O=[N+]([O-])c1cc2ccccc2nc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164915975 721789545 /nfs/dbraw/zinc/78/95/45/721789545.db2.gz MRHACWQGGLHIFY-HSZRJFAPSA-N 1 2 435.484 2.646 20 5 IFBDLO O=[N+]([O-])c1cc2ccccc2nc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164915975 721789546 /nfs/dbraw/zinc/78/95/46/721789546.db2.gz MRHACWQGGLHIFY-HSZRJFAPSA-N 1 2 435.484 2.646 20 5 IFBDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC001164704592 719847351 /nfs/dbraw/zinc/84/73/51/719847351.db2.gz RYIIXMRPRQZFIF-DIFFPNOSSA-N 1 2 433.292 2.529 20 5 IFBDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc([N+](=O)[O-])c(-c2ccccc2)n1 ZINC001164707963 719877615 /nfs/dbraw/zinc/87/76/15/719877615.db2.gz WVMJAFMJJDLLCG-JPYJTQIMSA-N 1 2 440.500 2.890 20 5 IFBDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC001164704586 719847385 /nfs/dbraw/zinc/84/73/85/719847385.db2.gz RYIIXMRPRQZFIF-APPDUMDISA-N 1 2 433.292 2.529 20 5 IFBDLO O=[N+]([O-])c1ccc2ccc(N3CCO[C@@]4(C3)COCC[N@H+](Cc3cccnc3)C4)nc2c1 ZINC001164912644 721777585 /nfs/dbraw/zinc/77/75/85/721777585.db2.gz NSYQOCANFNCIQB-QHCPKHFHSA-N 1 2 435.484 2.646 20 5 IFBDLO O=[N+]([O-])c1ccc2ccc(N3CCO[C@@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)nc2c1 ZINC001164912644 721777590 /nfs/dbraw/zinc/77/75/90/721777590.db2.gz NSYQOCANFNCIQB-QHCPKHFHSA-N 1 2 435.484 2.646 20 5 IFBDLO COCCN1CC[N@H+](C)C2(CCN(c3nc4ccccc4c(Cl)c3[N+](=O)[O-])CC2)C1=O ZINC001164632826 719273385 /nfs/dbraw/zinc/27/33/85/719273385.db2.gz DAEFWABTKGRQJU-UHFFFAOYSA-N 1 2 447.923 2.556 20 5 IFBDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc4ccccc4c(Cl)c3[N+](=O)[O-])CC2)C1=O ZINC001164632826 719273387 /nfs/dbraw/zinc/27/33/87/719273387.db2.gz DAEFWABTKGRQJU-UHFFFAOYSA-N 1 2 447.923 2.556 20 5 IFBDLO COC(=O)c1ccnc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c1[N+](=O)[O-] ZINC001164673354 719512189 /nfs/dbraw/zinc/51/21/89/719512189.db2.gz PUUJWOCPTJSLEH-UHFFFAOYSA-N 1 2 444.463 2.787 20 5 IFBDLO COC(=O)c1ccnc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c1[N+](=O)[O-] ZINC001164673354 719512194 /nfs/dbraw/zinc/51/21/94/719512194.db2.gz PUUJWOCPTJSLEH-UHFFFAOYSA-N 1 2 444.463 2.787 20 5 IFBDLO O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1cnc3cc([N+](=O)[O-])ccc3n1)CC2 ZINC001164945838 721970561 /nfs/dbraw/zinc/97/05/61/721970561.db2.gz STVFLDCUCBDOFP-UHFFFAOYSA-N 1 2 432.484 2.509 20 5 IFBDLO O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1cnc3cc([N+](=O)[O-])ccc3n1)CC2 ZINC001164945838 721970565 /nfs/dbraw/zinc/97/05/65/721970565.db2.gz STVFLDCUCBDOFP-UHFFFAOYSA-N 1 2 432.484 2.509 20 5 IFBDLO COCCN1CC[N@H+](C)C2(CCN(c3ccc4c(ccc(Cl)c4[N+](=O)[O-])n3)CC2)C1=O ZINC001164639981 719276437 /nfs/dbraw/zinc/27/64/37/719276437.db2.gz MGIVLPXQVWBDPX-UHFFFAOYSA-N 1 2 447.923 2.556 20 5 IFBDLO COCCN1CC[N@@H+](C)C2(CCN(c3ccc4c(ccc(Cl)c4[N+](=O)[O-])n3)CC2)C1=O ZINC001164639981 719276441 /nfs/dbraw/zinc/27/64/41/719276441.db2.gz MGIVLPXQVWBDPX-UHFFFAOYSA-N 1 2 447.923 2.556 20 5 IFBDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC001164705636 719852213 /nfs/dbraw/zinc/85/22/13/719852213.db2.gz VBHUWQAAVXJCFA-PIGZYNQJSA-N 1 2 433.292 2.529 20 5 IFBDLO COC(=O)c1ccc([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)n1 ZINC001164677011 719532024 /nfs/dbraw/zinc/53/20/24/719532024.db2.gz AHBXDTVWILFDKL-UHFFFAOYSA-N 1 2 444.463 2.787 20 5 IFBDLO COC(=O)c1ccc([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)n1 ZINC001164677011 719532035 /nfs/dbraw/zinc/53/20/35/719532035.db2.gz AHBXDTVWILFDKL-UHFFFAOYSA-N 1 2 444.463 2.787 20 5 IFBDLO CSc1nc(Cl)nc(N2CCCn3c(C[N@H+](C)C(C)C)nnc3C2)c1[N+](=O)[O-] ZINC001165009530 721706402 /nfs/dbraw/zinc/70/64/02/721706402.db2.gz ALGWCCVFYYEFPQ-UHFFFAOYSA-N 1 2 426.934 2.602 20 5 IFBDLO CSc1nc(Cl)nc(N2CCCn3c(C[N@@H+](C)C(C)C)nnc3C2)c1[N+](=O)[O-] ZINC001165009530 721706403 /nfs/dbraw/zinc/70/64/03/721706403.db2.gz ALGWCCVFYYEFPQ-UHFFFAOYSA-N 1 2 426.934 2.602 20 5 IFBDLO O=[N+]([O-])c1cnc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC001164673142 719499978 /nfs/dbraw/zinc/49/99/78/719499978.db2.gz OGRNSOVYGYWUHJ-UHFFFAOYSA-N 1 2 431.424 2.909 20 5 IFBDLO O=[N+]([O-])c1cnc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC001164673142 719499984 /nfs/dbraw/zinc/49/99/84/719499984.db2.gz OGRNSOVYGYWUHJ-UHFFFAOYSA-N 1 2 431.424 2.909 20 5 IFBDLO Cc1cc(N2CCO[C@]3(C2)COCC[N@H+](Cc2cccnc2)C3)nc2ccc([N+](=O)[O-])cc12 ZINC001164912497 721774997 /nfs/dbraw/zinc/77/49/97/721774997.db2.gz MVWMDELKBHQMCY-XMMPIXPASA-N 1 2 449.511 2.954 20 5 IFBDLO Cc1cc(N2CCO[C@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)nc2ccc([N+](=O)[O-])cc12 ZINC001164912497 721775000 /nfs/dbraw/zinc/77/50/00/721775000.db2.gz MVWMDELKBHQMCY-XMMPIXPASA-N 1 2 449.511 2.954 20 5 IFBDLO O=[N+]([O-])c1cccc2ccc(N3CCO[C@@]4(C3)COCC[N@H+](Cc3cccnc3)C4)nc21 ZINC001164914129 721781000 /nfs/dbraw/zinc/78/10/00/721781000.db2.gz BYOPEOQSERAQLK-QHCPKHFHSA-N 1 2 435.484 2.646 20 5 IFBDLO O=[N+]([O-])c1cccc2ccc(N3CCO[C@@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)nc21 ZINC001164914129 721781002 /nfs/dbraw/zinc/78/10/02/721781002.db2.gz BYOPEOQSERAQLK-QHCPKHFHSA-N 1 2 435.484 2.646 20 5 IFBDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC001164705634 719852292 /nfs/dbraw/zinc/85/22/92/719852292.db2.gz VBHUWQAAVXJCFA-DIFFPNOSSA-N 1 2 433.292 2.529 20 5 IFBDLO