smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CCNC2=[NH+]CCN2C)cc1S(N)(=O)=O ZINC000262683883 237439725 /nfs/dbraw/zinc/43/97/25/237439725.db2.gz XRWTULFWBKRITQ-UHFFFAOYSA-N 1 0 312.395 -0.224 10 30 DBEERO NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])CNCc1cccc(N)c1 ZINC000013517964 374408709 /nfs/dbraw/zinc/40/87/09/374408709.db2.gz HPZGEKFXSFKQQR-LBPRGKRZSA-N 1 0 309.374 -0.438 10 30 DBEERO CN(C)c1noc(CNC(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)n1 ZINC000329536693 378489901 /nfs/dbraw/zinc/48/99/01/378489901.db2.gz BFVRKJBRBIXSQL-QWRGUYRKSA-N 1 0 324.385 -0.046 10 30 DBEERO CCC[N@@H+]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 ZINC000074258509 382327667 /nfs/dbraw/zinc/32/76/67/382327667.db2.gz PQJMZORVBWZENY-UHFFFAOYSA-N 1 0 305.382 -0.122 10 30 DBEERO C[NH+](C)C[C@H]1CN(CC(=O)N(CCC#N)CCC#N)CCO1 ZINC000130274971 393512275 /nfs/dbraw/zinc/51/22/75/393512275.db2.gz KRSGESABWZDUOX-AWEZNQCLSA-N 1 0 307.398 -0.095 10 30 DBEERO C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CCC[C@@H]2C[NH3+])CC1 ZINC000261834933 544651626 /nfs/dbraw/zinc/65/16/26/544651626.db2.gz ULFNQWRHVVVBNI-ZIAGYGMSSA-N 1 0 308.426 -0.192 10 30 DBEERO C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@@H]2CC[N@H+](C)C[C@H]21 ZINC000408026560 298275619 /nfs/dbraw/zinc/27/56/19/298275619.db2.gz FOMSOGRJESBBQI-JHJVBQTASA-N 1 0 316.427 -0.130 10 30 DBEERO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)N2CCO[C@H](CO)C2)C1 ZINC000330242522 336128778 /nfs/dbraw/zinc/12/87/78/336128778.db2.gz CFGPLWMXTDZUGL-KGLIPLIRSA-N 1 0 315.414 -0.050 10 30 DBEERO Cc1nnc([C@@H]2CN(C(=O)NC[C@H]3CN(C)CCO3)CCO2)[nH]1 ZINC000330345686 336173089 /nfs/dbraw/zinc/17/30/89/336173089.db2.gz FMRFSHZNHCSJNN-RYUDHWBXSA-N 1 0 324.385 -0.269 10 30 DBEERO C[NH+]=C(NCC1(CO)CCOCC1)N[C@@H]1CCc2ncnn2C1 ZINC000261704822 526349939 /nfs/dbraw/zinc/34/99/39/526349939.db2.gz JOFIWLIQJUMPNZ-GFCCVEGCSA-N 1 0 322.413 -0.453 10 30 DBEERO COCCN(CCOC)C(=O)[C@H](C)[N+]12CCN(CC1)CC2 ZINC000192502119 717157896 /nfs/dbraw/zinc/15/78/96/717157896.db2.gz DWLSYGFVDROJIK-AWEZNQCLSA-N 1 0 300.423 -0.358 10 30 DBEERO CN(C)C(=O)CNC(N[C@@H]1CCC(=O)NC1)=[NH+]C1CCCC1 ZINC000262317121 237436114 /nfs/dbraw/zinc/43/61/14/237436114.db2.gz QZAZFRIOFJLKPT-GFCCVEGCSA-N 1 0 309.414 -0.169 10 30 DBEERO C[NH+]=C(NCc1nnc2ccccn21)N1CCN(C(C)=O)CC1 ZINC000263279261 377218189 /nfs/dbraw/zinc/21/81/89/377218189.db2.gz ZLOYUUGUHCJONI-UHFFFAOYSA-N 1 0 315.381 -0.031 10 30 DBEERO CN1C(=O)N[C@@]2(CCN(C(=O)NC[C@@H]3CCC[N@@H+]3C)C2)C1=O ZINC000329236139 378467922 /nfs/dbraw/zinc/46/79/22/378467922.db2.gz JGKWEOIFDSNABH-IINYFYTJSA-N 1 0 309.370 -0.175 10 30 DBEERO Cc1nc2n(n1)C[C@@H]([NH+]=C([O-])N1CC[NH+](C[C@@H](C)O)CC1)CC2 ZINC000329464987 378486974 /nfs/dbraw/zinc/48/69/74/378486974.db2.gz VGMWSTOVIIAXPZ-YPMHNXCESA-N 1 0 322.413 -0.186 10 30 DBEERO C[C@@H](CC#N)N(C)S(=O)(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000369225871 533396737 /nfs/dbraw/zinc/39/67/37/533396737.db2.gz RDZRTZFJYLBWKC-NWDGAFQWSA-N 1 0 304.416 -0.272 10 30 DBEERO C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@H]2CC[N@H+](C)C[C@@H]21 ZINC000408026555 411709509 /nfs/dbraw/zinc/70/95/09/411709509.db2.gz FOMSOGRJESBBQI-AGIUHOORSA-N 1 0 316.427 -0.130 10 30 DBEERO C[NH+]=C(NCC(=O)N1CCCC1)N1CC[C@H](N2CCOCC2)C1 ZINC000175521970 275404839 /nfs/dbraw/zinc/40/48/39/275404839.db2.gz JUGNVFKGYSUBFF-AWEZNQCLSA-N 1 0 323.441 -0.409 10 30 DBEERO C[NH+]=C(NCCS(C)(=O)=O)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261788201 276842496 /nfs/dbraw/zinc/84/24/96/276842496.db2.gz QAISZIGUMQNUPN-CYBMUJFWSA-N 1 0 316.427 -0.792 10 30 DBEERO CNC(=O)C(C)(C)CNC(=[NH+]C)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261789172 277749528 /nfs/dbraw/zinc/74/95/28/277749528.db2.gz QFFZAUVYJYQDRR-MRXNPFEDSA-N 1 0 323.441 -0.064 10 30 DBEERO C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@H]2CC[N@H+](C)C[C@@H]21 ZINC000408027513 278132576 /nfs/dbraw/zinc/13/25/76/278132576.db2.gz LTHKKSSATUCTJK-AGIUHOORSA-N 1 0 316.427 -0.272 10 30 DBEERO C[C@@H]1C[NH+]=C(NC[C@@H]2CCCCN2S(=O)(=O)N(C)C)N1 ZINC000262330617 288289025 /nfs/dbraw/zinc/28/90/25/288289025.db2.gz XXKMVVYRXRDRSY-MNOVXSKESA-N 1 0 303.432 -0.415 10 30 DBEERO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)N2CCO[C@@H](CO)C2)C1 ZINC000330242523 336128732 /nfs/dbraw/zinc/12/87/32/336128732.db2.gz CFGPLWMXTDZUGL-ZIAGYGMSSA-N 1 0 315.414 -0.050 10 30 DBEERO COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CCO[C@@H](CO)C1 ZINC000330247601 336129393 /nfs/dbraw/zinc/12/93/93/336129393.db2.gz LUTKZPWHHHWTPW-CHWSQXEVSA-N 1 0 301.387 -0.296 10 30 DBEERO NC(=O)c1cnn2c1C[C@H](CNC(=[NH2+])N1CCSCC1)CC2 ZINC000261933572 534514221 /nfs/dbraw/zinc/51/42/21/534514221.db2.gz LPGWDVMYBZJDIV-SNVBAGLBSA-N 1 0 322.438 -0.092 10 30 DBEERO C[NH+]=C(NCc1cnc(N(C)C)n1C)N[C@H]1CCC(=O)NC1 ZINC000262771987 526389218 /nfs/dbraw/zinc/38/92/18/526389218.db2.gz IXACMYXSJJWIRM-JTQLQIEISA-N 1 0 307.402 -0.570 10 30 DBEERO CCN(CC)S(=O)(=O)CCNC(=[NH2+])N1CCO[C@H](C)C1 ZINC000262432491 528206618 /nfs/dbraw/zinc/20/66/18/528206618.db2.gz FMFGJCCVAFIGMI-LLVKDONJSA-N 1 0 306.432 -0.307 10 30 DBEERO C[C@@H]1CN(C(=[NH2+])NC[C@@H]2CCn3ncc(C(N)=O)c3C2)CCO1 ZINC000261896745 664164354 /nfs/dbraw/zinc/16/43/54/664164354.db2.gz DAGRGWPPICFVHO-GHMZBOCLSA-N 1 0 320.397 -0.420 10 30 DBEERO CC[NH+]=C(NCCNS(C)(=O)=O)N[C@@H]1CCC[C@H]1C#N ZINC000262331118 664450243 /nfs/dbraw/zinc/45/02/43/664450243.db2.gz AZTMURFTEWTTTB-WDEREUQCSA-N 1 0 301.416 -0.217 10 30 DBEERO CO[C@@H]1COC[C@H]1n1cc(CNC(=[NH2+])N2CCOCC2)nn1 ZINC000262276968 671404235 /nfs/dbraw/zinc/40/42/35/671404235.db2.gz ICYCEWBLAHYLKY-VXGBXAGGSA-N 1 0 310.358 -0.989 10 30 DBEERO C[N+](C)(C)CC(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000033611024 717121704 /nfs/dbraw/zinc/12/17/04/717121704.db2.gz LGOCOIMVZQLIJR-OCCSQVGLSA-O 1 0 312.346 -0.189 10 30 DBEERO C#CCNC(=O)c1ccc(N2C[C@H]3OCC[N@@H+](C)[C@H]3C2)nc1 ZINC000153149529 375003417 /nfs/dbraw/zinc/00/34/17/375003417.db2.gz LWJWHFKABNYUHS-UONOGXRCSA-N 1 0 300.362 -0.036 10 30 DBEERO [O-]C(=[NH+][C@H]1COC[C@H]1n1ccnn1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000329387514 378479552 /nfs/dbraw/zinc/47/95/52/378479552.db2.gz QXYIHGRMWJBRFH-FRRDWIJNSA-N 1 0 306.370 -0.088 10 30 DBEERO C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@@H]2CC[N@H+](C)C[C@@H]21 ZINC000408027514 392687707 /nfs/dbraw/zinc/68/77/07/392687707.db2.gz LTHKKSSATUCTJK-FRRDWIJNSA-N 1 0 316.427 -0.272 10 30 DBEERO C[C@H](O)C[NH+]1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329251488 544477415 /nfs/dbraw/zinc/47/74/15/544477415.db2.gz BKYRBGDLARTUAO-RWMBFGLXSA-N 1 0 324.385 -0.870 10 30 DBEERO C[NH+]=C(NC[C@]1(O)CCSC1)N[C@@H]1CCc2ncnn2C1 ZINC000262351425 275408364 /nfs/dbraw/zinc/40/83/64/275408364.db2.gz FGSDBQKKDLCUDD-ZWNOBZJWSA-N 1 0 310.427 -0.374 10 30 DBEERO CC[NH+]=C(NC[C@@H]1COCCO1)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261738243 280841303 /nfs/dbraw/zinc/84/13/03/280841303.db2.gz KIZAPOVTEDKRDD-CZUORRHYSA-N 1 0 324.425 -0.031 10 30 DBEERO CCn1cnnc1CNC(=[NH+]C)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261735383 288750403 /nfs/dbraw/zinc/75/04/03/288750403.db2.gz JXWKUYXVBHCMGV-HNNXBMFYSA-N 1 0 319.413 -0.025 10 30 DBEERO C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@H]2CC[N@H+](C)C[C@H]21 ZINC000408026563 298276058 /nfs/dbraw/zinc/27/60/58/298276058.db2.gz FOMSOGRJESBBQI-UPJWGTAASA-N 1 0 316.427 -0.130 10 30 DBEERO C[NH+]=C(NCC(=O)N(C)C)N[C@H]1CCc2nnc(C(C)C)n2C1 ZINC000262333447 664451076 /nfs/dbraw/zinc/45/10/76/664451076.db2.gz VLIHPJWZMGSYAV-NSHDSACASA-N 1 0 321.429 -0.031 10 30 DBEERO C[N+](C)(C)CC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000033611025 717121424 /nfs/dbraw/zinc/12/14/24/717121424.db2.gz LGOCOIMVZQLIJR-GXTWGEPZSA-O 1 0 312.346 -0.189 10 30 DBEERO CN(C)S(=O)(=O)N1CCCC[C@@H]1CNC1=[NH+]CCN1C ZINC000262298796 282158916 /nfs/dbraw/zinc/15/89/16/282158916.db2.gz PNCUTAQYAIYUCS-LLVKDONJSA-N 1 0 303.432 -0.462 10 30 DBEERO C=CCNC(=S)NCC[NH2+]CCN[C@H]1CCS(=O)(=O)C1 ZINC000022860411 182337466 /nfs/dbraw/zinc/33/74/66/182337466.db2.gz NFHOCQQJKHZUFN-NSHDSACASA-N 1 0 320.484 -0.997 10 30 DBEERO [O-]C(=[NH+][C@H]1COC[C@H]1n1ccnn1)N1CC[NH+](C2CC2)CC1 ZINC000329391935 378481086 /nfs/dbraw/zinc/48/10/86/378481086.db2.gz TUFBRSMBFKDLCV-QWHCGFSZSA-N 1 0 306.370 -0.088 10 30 DBEERO CCCCCCCCC[NH2+][C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000101554697 381342866 /nfs/dbraw/zinc/34/28/66/381342866.db2.gz VZSLDWKNYXFVNT-JYBHGSPCSA-N 1 0 305.415 -0.487 10 30 DBEERO CN(C)S(=O)(=O)N1CCCC[C@H]1CNC1=[NH+]CCN1C ZINC000262298801 276773687 /nfs/dbraw/zinc/77/36/87/276773687.db2.gz PNCUTAQYAIYUCS-NSHDSACASA-N 1 0 303.432 -0.462 10 30 DBEERO C[NH+]=C(NC[C@@H]1COCCO1)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261749816 276843163 /nfs/dbraw/zinc/84/31/63/276843163.db2.gz LRXYNMNPTCNYOR-DOMZBBRYSA-N 1 0 310.398 -0.421 10 30 DBEERO C[NH+]=C(NCCC(=O)N(C)C)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261804035 277755977 /nfs/dbraw/zinc/75/59/77/277755977.db2.gz RTVORZROJNKJGZ-HNNXBMFYSA-N 1 0 309.414 -0.358 10 30 DBEERO C=CC[NH+]=C(NCC(=O)N(C)C)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000262298756 277820921 /nfs/dbraw/zinc/82/09/21/277820921.db2.gz NDUNWWJFWQWRAS-INIZCTEOSA-N 1 0 321.425 -0.192 10 30 DBEERO C=CCNC(=O)NC(=O)[C@H](C)N1CC[NH+](C[C@H](O)CC)CC1 ZINC000174076660 526609169 /nfs/dbraw/zinc/60/91/69/526609169.db2.gz LFBNSVQBBXMFAQ-QWHCGFSZSA-N 1 0 312.414 -0.225 10 30 DBEERO C[NH+]=C(NC[C@]1(O)CCSC1)N[C@H]1CCc2ncnn2C1 ZINC000262351423 664812885 /nfs/dbraw/zinc/81/28/85/664812885.db2.gz FGSDBQKKDLCUDD-GXFFZTMASA-N 1 0 310.427 -0.374 10 30 DBEERO C[NH+]=C(NCCS(C)(=O)=O)N[C@@H]1CN(C(C)C)C[C@@H]1C ZINC000261970903 671158609 /nfs/dbraw/zinc/15/86/09/671158609.db2.gz MTDNYFYUJZWOPR-NWDGAFQWSA-N 1 0 304.460 -0.075 10 30 DBEERO C[NH+]=C(NCCS(C)(=O)=O)N[C@@H]1CN(C(C)C)C[C@H]1C ZINC000261970904 671158967 /nfs/dbraw/zinc/15/89/67/671158967.db2.gz MTDNYFYUJZWOPR-VXGBXAGGSA-N 1 0 304.460 -0.075 10 30 DBEERO C[C@@H](C(=O)NC(=O)NCC(F)(F)F)[N+]12CCN(CC1)CC2 ZINC000024934796 717113641 /nfs/dbraw/zinc/11/36/41/717113641.db2.gz ZXZSRYLFXOXIDK-VIFPVBQESA-O 1 0 309.312 -0.091 10 30 DBEERO NC(=O)c1cnn2c1C[C@@H](CNC(=[NH2+])NC[C@@H]1CCCO1)CC2 ZINC000261880694 283390317 /nfs/dbraw/zinc/39/03/17/283390317.db2.gz AGHSNKBSDMTDDH-QWRGUYRKSA-N 1 0 320.397 -0.372 10 30 DBEERO C[C@@H](C#N)CN(C)S(=O)(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000370193825 237305966 /nfs/dbraw/zinc/30/59/66/237305966.db2.gz LRCQKWVWUUJPOR-RYUDHWBXSA-N 1 0 304.416 -0.415 10 30 DBEERO [NH2+]=C(NCCN1C(=O)NC2(CCCC2)C1=O)NC[C@H]1CCCO1 ZINC000262491525 237438632 /nfs/dbraw/zinc/43/86/32/237438632.db2.gz JHAKQDQDUSWFKE-LLVKDONJSA-N 1 0 323.397 -0.066 10 30 DBEERO C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@@H]2CC[N@H+](C)C[C@H]21 ZINC000408027515 374689589 /nfs/dbraw/zinc/68/95/89/374689589.db2.gz LTHKKSSATUCTJK-JHJVBQTASA-N 1 0 316.427 -0.272 10 30 DBEERO CN(C)c1noc(CNC(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)n1 ZINC000329536692 378489325 /nfs/dbraw/zinc/48/93/25/378489325.db2.gz BFVRKJBRBIXSQL-MNOVXSKESA-N 1 0 324.385 -0.046 10 30 DBEERO C[NH+](C)C[C@H]1CN(S(=O)(=O)c2ccc(C#N)nc2)CCO1 ZINC000116900215 382559085 /nfs/dbraw/zinc/55/90/85/382559085.db2.gz MEJHFKMFJFVGCW-LBPRGKRZSA-N 1 0 310.379 -0.096 10 30 DBEERO C[NH+]=C(NCCS(C)(=O)=O)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261788222 276842493 /nfs/dbraw/zinc/84/24/93/276842493.db2.gz QAISZIGUMQNUPN-ZDUSSCGKSA-N 1 0 316.427 -0.792 10 30 DBEERO C[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CCc2nc(C(C)C)nn2C1 ZINC000262261986 277749172 /nfs/dbraw/zinc/74/91/72/277749172.db2.gz DYSOQKCVBQIVMQ-LLVKDONJSA-N 1 0 321.429 -0.031 10 30 DBEERO CC[NH+]=C(NCCNC(C)=O)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261702083 280838568 /nfs/dbraw/zinc/83/85/68/280838568.db2.gz GIJHVYAKKSJEMV-OAHLLOKOSA-N 1 0 309.414 -0.310 10 30 DBEERO Cc1nnc2n1C[C@H](CNC(=O)NC[C@@H]1CN(C)CCO1)CC2 ZINC000329681477 336043696 /nfs/dbraw/zinc/04/36/96/336043696.db2.gz YFXAGJJDCNPLGQ-QWHCGFSZSA-N 1 0 322.413 -0.017 10 30 DBEERO C[C@H]1CN(C(=[NH2+])NC[C@@H]2CCn3ncc(C(N)=O)c3C2)CCO1 ZINC000261896752 671026809 /nfs/dbraw/zinc/02/68/09/671026809.db2.gz DAGRGWPPICFVHO-WDEREUQCSA-N 1 0 320.397 -0.420 10 30 DBEERO C[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CCc2nnc(C(C)C)n2C1 ZINC000262333445 671433301 /nfs/dbraw/zinc/43/33/01/671433301.db2.gz VLIHPJWZMGSYAV-LLVKDONJSA-N 1 0 321.429 -0.031 10 30 DBEERO COC(=O)[C@H](F)CNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000263170171 671652593 /nfs/dbraw/zinc/65/25/93/671652593.db2.gz RWYULZGUOLTULW-SNVBAGLBSA-N 1 0 310.333 -0.576 10 30 DBEERO C[NH+]=C(NCC(=O)NC(C)C)N[C@H]1CCc2nc(C)nn2C1 ZINC000131655569 334937318 /nfs/dbraw/zinc/93/73/18/334937318.db2.gz WTIMIQPTXZCGGU-NSHDSACASA-N 1 0 307.402 -0.409 10 30 DBEERO CCS(=O)(=O)N1CC(CNC(=[NH2+])NC[C@H]2CCCO2)C1 ZINC000262829451 237444569 /nfs/dbraw/zinc/44/45/69/237444569.db2.gz RDNGGQDWTUALPQ-LLVKDONJSA-N 1 0 304.416 -0.649 10 30 DBEERO NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])CNCc1ccc(N)cc1 ZINC000013517967 374408837 /nfs/dbraw/zinc/40/88/37/374408837.db2.gz ARDHMGLGQQTAQP-LBPRGKRZSA-N 1 0 309.374 -0.438 10 30 DBEERO NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])CNc1ccccc1C[NH3+] ZINC000013517979 374409065 /nfs/dbraw/zinc/40/90/65/374409065.db2.gz NELRAXFUVXHFQP-NSHDSACASA-N 1 0 309.374 -0.239 10 30 DBEERO CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H]([NH3+])C3 ZINC000026574766 374411501 /nfs/dbraw/zinc/41/15/01/374411501.db2.gz SMCLMIIQNWUTHU-LURJTMIESA-N 1 0 304.306 -0.422 10 30 DBEERO CO[C@H]1C[C@@H](CN(C)C(=O)CNc2ccc(C#N)cn2)[N@H+](C)C1 ZINC000348704760 412422085 /nfs/dbraw/zinc/42/20/85/412422085.db2.gz QOXVXMMWZKOUGS-KBPBESRZSA-N 1 0 317.393 0.543 10 30 DBEERO C[NH+]=C(NCC(=O)NC(C)C)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261659095 277749204 /nfs/dbraw/zinc/74/92/04/277749204.db2.gz AUARFTZOWOVIFE-OAHLLOKOSA-N 1 0 309.414 -0.312 10 30 DBEERO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1C[C@@H]1C ZINC000152577953 332310498 /nfs/dbraw/zinc/31/04/98/332310498.db2.gz DDIXJESSRGJEQL-WDEREUQCSA-N 1 0 320.484 -0.062 10 30 DBEERO Cc1nnc2n1C[C@H](CNC(=O)NC[C@H]1CN(C)CCO1)CC2 ZINC000329681478 336043654 /nfs/dbraw/zinc/04/36/54/336043654.db2.gz YFXAGJJDCNPLGQ-STQMWFEESA-N 1 0 322.413 -0.017 10 30 DBEERO C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000370193816 534290374 /nfs/dbraw/zinc/29/03/74/534290374.db2.gz LRCQKWVWUUJPOR-NEPJUHHUSA-N 1 0 304.416 -0.415 10 30 DBEERO CC[NH+]=C(NCC1(CO)CCOCC1)N[C@@H]1CCC(=O)NC1 ZINC000261680031 528804351 /nfs/dbraw/zinc/80/43/51/528804351.db2.gz HTHBAMYCLSXBCT-GFCCVEGCSA-N 1 0 312.414 -0.391 10 30 DBEERO C[NH+]=C(NC[C@@H]1COCCO1)N1CCO[C@H](c2cnn(C)c2)C1 ZINC000261838520 670926992 /nfs/dbraw/zinc/92/69/92/670926992.db2.gz WHWNGRJPMPQUHX-KGLIPLIRSA-N 1 0 323.397 -0.216 10 30 DBEERO CN(CCC#N)C(=O)CC[N@@H+]1C[C@@H](O)[C@H](Oc2cnn(C)c2)C1 ZINC000599506285 376311018 /nfs/dbraw/zinc/31/10/18/376311018.db2.gz FQACIJZLBYYNIL-ZIAGYGMSSA-N 1 0 321.381 -0.394 10 30 DBEERO C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)nc2)CCO1 ZINC000116900214 382559480 /nfs/dbraw/zinc/55/94/80/382559480.db2.gz MEJHFKMFJFVGCW-GFCCVEGCSA-N 1 0 310.379 -0.096 10 30 DBEERO C=CCNC(=O)NC(=O)CN1CC[N@H+](C[C@@H](C)O)[C@H](CC)C1 ZINC000105824975 392640925 /nfs/dbraw/zinc/64/09/25/392640925.db2.gz HWAKWCYNFLVPDH-CHWSQXEVSA-N 1 0 312.414 -0.225 10 30 DBEERO CN1CCO[C@@H](CNC(=O)NCc2nnc3n2CCCC3)C1 ZINC000329099756 544469263 /nfs/dbraw/zinc/46/92/63/544469263.db2.gz MJYCYOBKRPKFDW-NSHDSACASA-N 1 0 308.386 -0.051 10 30 DBEERO C[NH+]=C(NC[C@H](C)C(=O)OC)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261863162 276843456 /nfs/dbraw/zinc/84/34/56/276843456.db2.gz ZNVHKXLOILBUJW-NHYWBVRUSA-N 1 0 310.398 -0.027 10 30 DBEERO CC(=O)Nc1ccc(OC(=O)CNC(=O)[C@@H]([NH3+])CS)cc1 ZINC000096341966 277079839 /nfs/dbraw/zinc/07/98/39/277079839.db2.gz HSOMWEKPWILSTJ-NSHDSACASA-N 1 0 311.363 -0.076 10 30 DBEERO C[NH+]=C(NCC(=O)NC(C)(C)C)NCc1nnc2n1CCC2 ZINC000263279234 526347754 /nfs/dbraw/zinc/34/77/54/526347754.db2.gz ZJIDWEUHTTUINK-UHFFFAOYSA-N 1 0 307.402 -0.196 10 30 DBEERO C[NH+]=C(NCCS(C)(=O)=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000262479469 671461220 /nfs/dbraw/zinc/46/12/20/671461220.db2.gz RCEOHAXDTUYCPI-LLVKDONJSA-N 1 0 313.427 -0.171 10 30 DBEERO NC(=O)c1cnn2c1C[C@H](CNC(=[NH2+])NC[C@H]1CCCO1)CC2 ZINC000261880688 283390867 /nfs/dbraw/zinc/39/08/67/283390867.db2.gz AGHSNKBSDMTDDH-GHMZBOCLSA-N 1 0 320.397 -0.372 10 30 DBEERO C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000369225870 237299000 /nfs/dbraw/zinc/29/90/00/237299000.db2.gz RDZRTZFJYLBWKC-NEPJUHHUSA-N 1 0 304.416 -0.272 10 30 DBEERO C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000370193826 237304059 /nfs/dbraw/zinc/30/40/59/237304059.db2.gz LRCQKWVWUUJPOR-VXGBXAGGSA-N 1 0 304.416 -0.415 10 30 DBEERO CN(C)S(=O)(=O)N1CCCC[C@@H]1CNC(=[NH2+])NC1CC1 ZINC000262310626 237434476 /nfs/dbraw/zinc/43/44/76/237434476.db2.gz SJUICLHJRQKUKB-LLVKDONJSA-N 1 0 303.432 -0.286 10 30 DBEERO CN1CCO[C@@H]2CN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)C[C@@H]21 ZINC000329485182 378486397 /nfs/dbraw/zinc/48/63/97/378486397.db2.gz QRJSYVSZPCNYEJ-WUHRBBMRSA-N 1 0 322.369 -0.853 10 30 DBEERO CN1CCO[C@@H]2CN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)C[C@H]21 ZINC000329485181 378486957 /nfs/dbraw/zinc/48/69/57/378486957.db2.gz QRJSYVSZPCNYEJ-UMSGYPCISA-N 1 0 322.369 -0.853 10 30 DBEERO C[NH+](C)C[C@@H]1CN(CC(=O)N(CCC#N)CCC#N)CCO1 ZINC000130274778 393512473 /nfs/dbraw/zinc/51/24/73/393512473.db2.gz KRSGESABWZDUOX-CQSZACIVSA-N 1 0 307.398 -0.095 10 30 DBEERO CN1CCO[C@@H](CNC(=O)NCC2(O)CC[NH+](C)CC2)C1 ZINC000329569217 544484091 /nfs/dbraw/zinc/48/40/91/544484091.db2.gz LVZFOKJYIRYOKZ-LBPRGKRZSA-N 1 0 300.403 -0.723 10 30 DBEERO C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@@H]2CC[N@H+](C)C[C@@H]21 ZINC000408026558 298275635 /nfs/dbraw/zinc/27/56/35/298275635.db2.gz FOMSOGRJESBBQI-FRRDWIJNSA-N 1 0 316.427 -0.130 10 30 DBEERO C=CC[NH+]1CCC(NC(=O)N2CC(NC(=O)COC)C2)CC1 ZINC000185386753 335132486 /nfs/dbraw/zinc/13/24/86/335132486.db2.gz USDQSCJMERNZKG-UHFFFAOYSA-N 1 0 310.398 -0.207 10 30 DBEERO CC1CC[NH+](C[C@H](O)CNC(=O)c2cn(C)c(=O)[nH]c2=O)CC1 ZINC000329671713 336036825 /nfs/dbraw/zinc/03/68/25/336036825.db2.gz UFAHEZQPFUMENJ-LLVKDONJSA-N 1 0 324.381 -0.117 10 30 DBEERO CC[NH+]1CCN([C@@H]2CCN(C(=O)N[C@H]3CC(=O)N(C)C3)C2)CC1 ZINC000330157937 336119069 /nfs/dbraw/zinc/11/90/69/336119069.db2.gz ZOASQXZGTCYFIF-UONOGXRCSA-N 1 0 323.441 -0.157 10 30 DBEERO C[C@H]1CN(C(=[NH2+])NCCN2C(=O)NC3(CCCC3)C2=O)CCO1 ZINC000262467147 533787835 /nfs/dbraw/zinc/78/78/35/533787835.db2.gz NYIAOMIUTARQQU-NSHDSACASA-N 1 0 323.397 -0.114 10 30 DBEERO C[NH+]=C(NCC(=O)NC(C)C)NCc1nnc2ccccn21 ZINC000171621138 526411847 /nfs/dbraw/zinc/41/18/47/526411847.db2.gz JOTAVNSVGMPHME-UHFFFAOYSA-N 1 0 303.370 -0.081 10 30 DBEERO C[C@H]1CN(C(=[NH2+])NC[C@H]2CCn3ncc(C(N)=O)c3C2)CCO1 ZINC000261896750 671026668 /nfs/dbraw/zinc/02/66/68/671026668.db2.gz DAGRGWPPICFVHO-QWRGUYRKSA-N 1 0 320.397 -0.420 10 30 DBEERO C[NH+]=C(NC[C@H](O)C(F)(F)F)N1CCN(C2CC2)C(=O)C1 ZINC000262788316 671581959 /nfs/dbraw/zinc/58/19/59/671581959.db2.gz NCKGWHIEZGCQET-VIFPVBQESA-N 1 0 308.304 -0.208 10 30 DBEERO [NH2+]=C(NCCN1C(=O)NC2(CCCC2)C1=O)N1CCOCC1 ZINC000262516096 283260889 /nfs/dbraw/zinc/26/08/89/283260889.db2.gz MXLWGXJMKDCXFX-UHFFFAOYSA-N 1 0 309.370 -0.502 10 30 DBEERO NC(=O)c1cnn2c1C[C@@H](CNC(=[NH2+])NC[C@H]1CCCO1)CC2 ZINC000261880697 283390392 /nfs/dbraw/zinc/39/03/92/283390392.db2.gz AGHSNKBSDMTDDH-WDEREUQCSA-N 1 0 320.397 -0.372 10 30 DBEERO CN1CC[N@H+](C)C[C@@H]1C[NH+]=C([O-])N1CCC[C@H]1Cn1ccnn1 ZINC000329062711 378456174 /nfs/dbraw/zinc/45/61/74/378456174.db2.gz NYUAYEQYGRYOTG-KBPBESRZSA-N 1 0 321.429 -0.098 10 30 DBEERO C=CCNC(=O)NC(=O)CN1CC[N@H+](C[C@H](C)O)[C@@H](CC)C1 ZINC000247095044 380103645 /nfs/dbraw/zinc/10/36/45/380103645.db2.gz HWAKWCYNFLVPDH-STQMWFEESA-N 1 0 312.414 -0.225 10 30 DBEERO Cn1c(=O)c(C#N)c(N2CCC[N@@H+](C3CC3)CC2)n(C)c1=O ZINC000057857724 382406891 /nfs/dbraw/zinc/40/68/91/382406891.db2.gz PMVINARXLUNARR-UHFFFAOYSA-N 1 0 303.366 -0.370 10 30 DBEERO C=CCNC(=O)NC(=O)CN1CC[N@H+](C[C@@H](C)O)[C@@H](CC)C1 ZINC000105824976 392640992 /nfs/dbraw/zinc/64/09/92/392640992.db2.gz HWAKWCYNFLVPDH-OLZOCXBDSA-N 1 0 312.414 -0.225 10 30 DBEERO CN1CCO[C@H](CNC(=O)NCc2nnc3n2CCCC3)C1 ZINC000329099755 544469334 /nfs/dbraw/zinc/46/93/34/544469334.db2.gz MJYCYOBKRPKFDW-LLVKDONJSA-N 1 0 308.386 -0.051 10 30 DBEERO C[NH+](C)C[C@@H]1CN(C(=O)NCCN2CCNC(=O)C2)CCO1 ZINC000329699009 336053045 /nfs/dbraw/zinc/05/30/45/336053045.db2.gz FYHDVADVYLBKRI-GFCCVEGCSA-N 1 0 313.402 -0.565 10 30 DBEERO CN1C[C@@H](NC(=O)NCC2CC[NH+](CCO)CC2)CCC1=O ZINC000329827200 336086833 /nfs/dbraw/zinc/08/68/33/336086833.db2.gz ISQJEAHBNHXEKS-ZDUSSCGKSA-N 1 0 312.414 -0.185 10 30 DBEERO C[NH+]=C(NCC(=O)N(C)C)N[C@H]1CCc2nc(C(C)C)nn2C1 ZINC000262261992 671390317 /nfs/dbraw/zinc/39/03/17/671390317.db2.gz DYSOQKCVBQIVMQ-NSHDSACASA-N 1 0 321.429 -0.031 10 30 DBEERO CCN(C(=O)C[N+]12CCN(CC1)CC2)[C@@H]1CCS(=O)(=O)C1 ZINC000073680472 717134797 /nfs/dbraw/zinc/13/47/97/717134797.db2.gz UYZFBGWYVLRKQR-CYBMUJFWSA-N 1 0 316.447 -0.832 10 30 DBEERO CN(CCC#N)S(=O)(=O)N1CCO[C@@H]2CC[N@H+](C)C[C@H]21 ZINC000408028636 282397062 /nfs/dbraw/zinc/39/70/62/282397062.db2.gz QPDRINNOGNMDNJ-VXGBXAGGSA-N 1 0 302.400 -0.518 10 30 DBEERO N#Cc1cnc(Nc2cc(N(CC[NH3+])CC(N)=O)ncn2)cn1 ZINC000098178662 374865753 /nfs/dbraw/zinc/86/57/53/374865753.db2.gz QOTBUWNINBLTRQ-UHFFFAOYSA-N 1 0 313.325 -0.868 10 30 DBEERO CN1C(=O)N[C@@]2(CCN(C(=O)NC[C@H]3CCC[N@@H+]3C)C2)C1=O ZINC000329236140 378466936 /nfs/dbraw/zinc/46/69/36/378466936.db2.gz JGKWEOIFDSNABH-QMTHXVAHSA-N 1 0 309.370 -0.175 10 30 DBEERO [O-]C(=[NH+][C@H]1COC[C@H]1n1ccnn1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000329387515 378479887 /nfs/dbraw/zinc/47/98/87/378479887.db2.gz QXYIHGRMWJBRFH-RWMBFGLXSA-N 1 0 306.370 -0.088 10 30 DBEERO Cc1nc2n(n1)C[C@H]([NH+]=C([O-])N1CC[NH+](C[C@@H](C)O)CC1)CC2 ZINC000329464981 378484501 /nfs/dbraw/zinc/48/45/01/378484501.db2.gz VGMWSTOVIIAXPZ-DGCLKSJQSA-N 1 0 322.413 -0.186 10 30 DBEERO C=CCNC(=O)NC(=O)[C@@H](C)N1CCO[C@@H](Cn2cccn2)C1 ZINC000247124131 392559270 /nfs/dbraw/zinc/55/92/70/392559270.db2.gz JYKFJXQYMNXCLV-CHWSQXEVSA-N 1 0 321.381 -0.016 10 30 DBEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)NC[C@](C)(O)c1cnn(C)c1 ZINC000262806518 275406888 /nfs/dbraw/zinc/40/68/88/275406888.db2.gz SXKSCNGNXUCGCU-WHOFXGATSA-N 1 0 309.414 -0.046 10 30 DBEERO C[NH+]=C(NCc1nnc(C)n1C)N1CC[C@H](N2CCOCC2)C1 ZINC000261969701 275409222 /nfs/dbraw/zinc/40/92/22/275409222.db2.gz MLNIDLKXGXWYAZ-ZDUSSCGKSA-N 1 0 321.429 -0.395 10 30 DBEERO C[NH+]=C(NCC(=O)NC(C)C)N1CCN(Cc2ccon2)CC1 ZINC000152852713 332329732 /nfs/dbraw/zinc/32/97/32/332329732.db2.gz DCXQKYIYIBOVQZ-UHFFFAOYSA-N 1 0 322.413 -0.108 10 30 DBEERO CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCC[C@](F)(CO)C1 ZINC000329431870 335153263 /nfs/dbraw/zinc/15/32/63/335153263.db2.gz KLDDRSYDHXPRSA-TZMCWYRMSA-N 1 0 302.394 -0.057 10 30 DBEERO CC[NH+]1CCN([C@@H]2CCN(C(=O)N[C@@H]3CC(=O)N(C)C3)C2)CC1 ZINC000330157938 336119118 /nfs/dbraw/zinc/11/91/18/336119118.db2.gz ZOASQXZGTCYFIF-ZIAGYGMSSA-N 1 0 323.441 -0.157 10 30 DBEERO COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CCO[C@H](CO)C1 ZINC000330247602 336129526 /nfs/dbraw/zinc/12/95/26/336129526.db2.gz LUTKZPWHHHWTPW-OLZOCXBDSA-N 1 0 301.387 -0.296 10 30 DBEERO Cc1nnc([C@@H]2CN(C(=O)NC[C@@H]3CN(C)CCO3)CCO2)[nH]1 ZINC000330345685 336173057 /nfs/dbraw/zinc/17/30/57/336173057.db2.gz FMRFSHZNHCSJNN-NEPJUHHUSA-N 1 0 324.385 -0.269 10 30 DBEERO C#CCNC(=O)c1ccc(N2C[C@@H]3[C@H](C2)OCC[N@H+]3C)nc1 ZINC000301658702 336321262 /nfs/dbraw/zinc/32/12/62/336321262.db2.gz LWJWHFKABNYUHS-KGLIPLIRSA-N 1 0 300.362 -0.036 10 30 DBEERO C=CCNC(=O)NC(=O)[C@@H](C)N1CC[NH+](C[C@@H](O)CC)CC1 ZINC000174076672 526602210 /nfs/dbraw/zinc/60/22/10/526602210.db2.gz LFBNSVQBBXMFAQ-OLZOCXBDSA-N 1 0 312.414 -0.225 10 30 DBEERO C=CCNC(=O)NC(=O)[C@H](C)N1CC[NH+](C[C@@H](O)CC)CC1 ZINC000174076648 526609382 /nfs/dbraw/zinc/60/93/82/526609382.db2.gz LFBNSVQBBXMFAQ-STQMWFEESA-N 1 0 312.414 -0.225 10 30 DBEERO C[NH+]=C(NC[C@@H]1CN(C)CCO1)N1CCO[C@H](COC)C1 ZINC000179264032 671855713 /nfs/dbraw/zinc/85/57/13/671855713.db2.gz WCAUSVXVVYZQOQ-OLZOCXBDSA-N 1 0 300.403 -0.760 10 30 DBEERO C[C@@H](C#N)CN(C)S(=O)(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000370193823 237305717 /nfs/dbraw/zinc/30/57/17/237305717.db2.gz LRCQKWVWUUJPOR-NWDGAFQWSA-N 1 0 304.416 -0.415 10 30 DBEERO CN(C)S(=O)(=O)N1CCCC[C@H]1CNC(=[NH2+])NC1CC1 ZINC000262310629 237436767 /nfs/dbraw/zinc/43/67/67/237436767.db2.gz SJUICLHJRQKUKB-NSHDSACASA-N 1 0 303.432 -0.286 10 30 DBEERO COc1ccc(CCNC2=[NH+]C[C@H](C)N2)cc1S(N)(=O)=O ZINC000262690084 237440693 /nfs/dbraw/zinc/44/06/93/237440693.db2.gz ZYQADRNEGQGLNV-VIFPVBQESA-N 1 0 312.395 -0.178 10 30 DBEERO CN1CCO[C@H](CNC(=O)NCC2(O)CC[NH+](C)CC2)C1 ZINC000329569215 544484185 /nfs/dbraw/zinc/48/41/85/544484185.db2.gz LVZFOKJYIRYOKZ-GFCCVEGCSA-N 1 0 300.403 -0.723 10 30 DBEERO C[NH+]=C(NC[C@H](C)C(=O)OC)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261863165 276843511 /nfs/dbraw/zinc/84/35/11/276843511.db2.gz ZNVHKXLOILBUJW-XHDPSFHLSA-N 1 0 310.398 -0.027 10 30 DBEERO CC1CC[NH+](C[C@@H](O)CNC(=O)c2cn(C)c(=O)[nH]c2=O)CC1 ZINC000329671714 336036899 /nfs/dbraw/zinc/03/68/99/336036899.db2.gz UFAHEZQPFUMENJ-NSHDSACASA-N 1 0 324.381 -0.117 10 30 DBEERO C[NH+](C)C[C@H]1CN(C(=O)NCCN2CCNC(=O)C2)CCO1 ZINC000329699010 336053070 /nfs/dbraw/zinc/05/30/70/336053070.db2.gz FYHDVADVYLBKRI-LBPRGKRZSA-N 1 0 313.402 -0.565 10 30 DBEERO CN1C[C@H](NC(=O)NCC2CC[NH+](CCO)CC2)CCC1=O ZINC000329827199 336086915 /nfs/dbraw/zinc/08/69/15/336086915.db2.gz ISQJEAHBNHXEKS-CYBMUJFWSA-N 1 0 312.414 -0.185 10 30 DBEERO NC(=O)c1cnn2c1C[C@@H](CNC(=[NH2+])N1CCSCC1)CC2 ZINC000261933570 534511630 /nfs/dbraw/zinc/51/16/30/534511630.db2.gz LPGWDVMYBZJDIV-JTQLQIEISA-N 1 0 322.438 -0.092 10 30 DBEERO C=CCNC(=[NH2+])NC[C@H]1CCCCN1S(=O)(=O)N(C)C ZINC000262331708 526387726 /nfs/dbraw/zinc/38/77/26/526387726.db2.gz YEBWZZFJQPAYHI-LLVKDONJSA-N 1 0 303.432 -0.262 10 30 DBEERO CCN(CC)S(=O)(=O)CCNC(=[NH+]C)N1CCC(O)CC1 ZINC000262791531 528206408 /nfs/dbraw/zinc/20/64/08/528206408.db2.gz RUHARDILZDURMS-UHFFFAOYSA-N 1 0 320.459 -0.310 10 30 DBEERO C[NH+]=C(NC[C@@H]1COCCO1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261838525 670927378 /nfs/dbraw/zinc/92/73/78/670927378.db2.gz WHWNGRJPMPQUHX-ZIAGYGMSSA-N 1 0 323.397 -0.216 10 30 DBEERO C[NH+]=C(NCCS(C)(=O)=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000262479472 671461412 /nfs/dbraw/zinc/46/14/12/671461412.db2.gz RCEOHAXDTUYCPI-NSHDSACASA-N 1 0 313.427 -0.171 10 30 DBEERO C#CCOCCOCC[NH+](CCO)CCOCCOCC#C ZINC000616568062 375645899 /nfs/dbraw/zinc/64/58/99/375645899.db2.gz CFAWPKGCJLYIOW-UHFFFAOYSA-N 1 0 313.394 -0.387 10 30 DBEERO C=CCNC(=O)NC(=O)C[N@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000177280197 379724879 /nfs/dbraw/zinc/72/48/79/379724879.db2.gz JZIGYXUPUXNNHH-OLZOCXBDSA-N 1 0 310.398 -0.349 10 30 DBEERO C#CC[N@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N2CCOCC2)O1 ZINC000030878796 275380803 /nfs/dbraw/zinc/38/08/03/275380803.db2.gz MMADWXLPOOFAOM-KKUMJFAQSA-N 1 0 310.394 -0.291 10 30 DBEERO C[NH+]=C(NCCN1CCSCC1)N[C@H]1CCc2ncnn2C1 ZINC000262756912 276842175 /nfs/dbraw/zinc/84/21/75/276842175.db2.gz BXLUGOIMCADXCB-LBPRGKRZSA-N 1 0 323.470 -0.193 10 30 DBEERO C[NH+]=C(NCCN1CCOCC1)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261810974 277750491 /nfs/dbraw/zinc/75/04/91/277750491.db2.gz SNZIUEDDLLPHAV-MRXNPFEDSA-N 1 0 323.441 -0.504 10 30 DBEERO CN(C)C(=O)CNC(=[NH+]C1CC1)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000262324627 288955734 /nfs/dbraw/zinc/95/57/34/288955734.db2.gz SWMGWEWAMSVWNF-INIZCTEOSA-N 1 0 321.425 -0.215 10 30 DBEERO CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCC[C@@](F)(CO)C1 ZINC000329431860 335153223 /nfs/dbraw/zinc/15/32/23/335153223.db2.gz KLDDRSYDHXPRSA-OCCSQVGLSA-N 1 0 302.394 -0.057 10 30 DBEERO C[NH+]=C(NCc1ccnn1C)N1CC[C@@H](N2CCOCC2)C1 ZINC000262425548 526386204 /nfs/dbraw/zinc/38/62/04/526386204.db2.gz CJAQGDYTKREZME-CQSZACIVSA-N 1 0 306.414 -0.098 10 30 DBEERO C[NH+]=C(NCC1(CO)CCOCC1)N[C@H]1CCc2ncnn2C1 ZINC000261704824 670714922 /nfs/dbraw/zinc/71/49/22/670714922.db2.gz JOFIWLIQJUMPNZ-LBPRGKRZSA-N 1 0 322.413 -0.453 10 30 DBEERO COC(=O)[C@@H](F)CNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000263170170 671652883 /nfs/dbraw/zinc/65/28/83/671652883.db2.gz RWYULZGUOLTULW-JTQLQIEISA-N 1 0 310.333 -0.576 10 30 DBEERO C[NH+]=C(NC[C@@H]1CN(C)CCO1)N1CCC[C@H](CC(N)=O)C1 ZINC000153669761 677360866 /nfs/dbraw/zinc/36/08/66/677360866.db2.gz KAHJRJAVWVCQCT-CHWSQXEVSA-N 1 0 311.430 -0.520 10 30 DBEERO CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]([NH3+])C3 ZINC000026574764 379699519 /nfs/dbraw/zinc/69/95/19/379699519.db2.gz SMCLMIIQNWUTHU-ZCFIWIBFSA-N 1 0 304.306 -0.422 10 30 in-vitro DBEERO C=CCNC(=O)NC(=O)CN1CC[N@H+](C[C@H](C)O)[C@H](CC)C1 ZINC000247095022 380102696 /nfs/dbraw/zinc/10/26/96/380102696.db2.gz HWAKWCYNFLVPDH-QWHCGFSZSA-N 1 0 312.414 -0.225 10 30 DBEERO C[NH+]=C(NC[C@@H]1COCCO1)N1CC[C@H](N2CCOCC2)C1 ZINC000262464443 275407453 /nfs/dbraw/zinc/40/74/53/275407453.db2.gz NHVQJRVKMNOKLQ-UONOGXRCSA-N 1 0 312.414 -0.616 10 30 DBEERO C[NH+]=C(NCC(=O)NC(C)(C)C)N1CCO[C@H](COC)C1 ZINC000261947754 275732459 /nfs/dbraw/zinc/73/24/59/275732459.db2.gz NNNPGDQHGRYDAX-NSHDSACASA-N 1 0 300.403 -0.176 10 30 DBEERO C[NH+]=C(NC[C@@H]1COCCO1)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261749820 276843160 /nfs/dbraw/zinc/84/31/60/276843160.db2.gz LRXYNMNPTCNYOR-IUODEOHRSA-N 1 0 310.398 -0.421 10 30 DBEERO C[NH+]=C(NC[C@@H]1COCCO1)N1CC[C@@H](N2CCOCC2)C1 ZINC000262464444 277752123 /nfs/dbraw/zinc/75/21/23/277752123.db2.gz NHVQJRVKMNOKLQ-ZIAGYGMSSA-N 1 0 312.414 -0.616 10 30 DBEERO C[NH+](C)C[C@@H]1CN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CCO1 ZINC000329370536 335968861 /nfs/dbraw/zinc/96/88/61/335968861.db2.gz ISSZQMBYZWORHH-FRRDWIJNSA-N 1 0 324.385 -0.606 10 30 DBEERO C[NH+]=C(NCC(=O)NC1CC1)N1CCN(Cc2ccon2)CC1 ZINC000261764687 526346871 /nfs/dbraw/zinc/34/68/71/526346871.db2.gz NKVVXQBOVCBIBX-UHFFFAOYSA-N 1 0 320.397 -0.354 10 30 DBEERO C[NH+]=C(NCC(=O)NC1CC1)NCc1nnc2ccccn21 ZINC000263279974 526347926 /nfs/dbraw/zinc/34/79/26/526347926.db2.gz ZTWWLANOHMLHLH-UHFFFAOYSA-N 1 0 301.354 -0.327 10 30 DBEERO CCc1nc2n(n1)C[C@H](NC(NCC(=O)N(C)C)=[NH+]C)CC2 ZINC000262257990 671383863 /nfs/dbraw/zinc/38/38/63/671383863.db2.gz DEROMQPYRLNULJ-SNVBAGLBSA-N 1 0 307.402 -0.592 10 30 DBEERO CN(C)S(=O)(=O)N1CCCC[C@H]1CNC(=[NH2+])N1CCC1 ZINC000263081982 237443310 /nfs/dbraw/zinc/44/33/10/237443310.db2.gz HVGSAOFAQQXNKE-NSHDSACASA-N 1 0 303.432 -0.332 10 30 DBEERO C#CCNC(=O)c1ccc(N2C[C@@H]3OCC[N@@H+](C)[C@H]3C2)nc1 ZINC000153149398 375003161 /nfs/dbraw/zinc/00/31/61/375003161.db2.gz LWJWHFKABNYUHS-KBPBESRZSA-N 1 0 300.362 -0.036 10 30 DBEERO CN(CC(=O)NCC#N)C1CC[NH+](CCn2cccn2)CC1 ZINC000108867571 392800653 /nfs/dbraw/zinc/80/06/53/392800653.db2.gz ITBJRWGIDITFBJ-UHFFFAOYSA-N 1 0 304.398 -0.081 10 30 DBEERO C[C@H](CNC(=O)NC[C@H]1C[N@H+](C)CCN1C)N1CCOCC1 ZINC000329390468 544561143 /nfs/dbraw/zinc/56/11/43/544561143.db2.gz UYXGCGSGMSBSJQ-KGLIPLIRSA-N 1 0 313.446 -0.544 10 30 DBEERO C[NH+]=C(NCC(=O)NC1CC1)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261816413 277749632 /nfs/dbraw/zinc/74/96/32/277749632.db2.gz TZPDCLMBTPTOND-OAHLLOKOSA-N 1 0 307.398 -0.558 10 30 DBEERO C[NH+]=C(NCCN1CCOCC1)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261810973 277750635 /nfs/dbraw/zinc/75/06/35/277750635.db2.gz SNZIUEDDLLPHAV-INIZCTEOSA-N 1 0 323.441 -0.504 10 30 DBEERO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1C[C@H]1C ZINC000152577860 332310504 /nfs/dbraw/zinc/31/05/04/332310504.db2.gz DDIXJESSRGJEQL-GHMZBOCLSA-N 1 0 320.484 -0.062 10 30 DBEERO C[C@@H]1CN(C(=[NH2+])NCCN2C(=O)NC3(CCCC3)C2=O)CCO1 ZINC000262467144 534271222 /nfs/dbraw/zinc/27/12/22/534271222.db2.gz NYIAOMIUTARQQU-LLVKDONJSA-N 1 0 323.397 -0.114 10 30 DBEERO C[N+](C)(C)CC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000033611023 717121601 /nfs/dbraw/zinc/12/16/01/717121601.db2.gz LGOCOIMVZQLIJR-JSGCOSHPSA-O 1 0 312.346 -0.189 10 30 DBEERO C[NH+]=C(NCC(=O)NC(C)C)N[C@@H]1CCc2nc(C)nn2C1 ZINC000131655363 334937325 /nfs/dbraw/zinc/93/73/25/334937325.db2.gz WTIMIQPTXZCGGU-LLVKDONJSA-N 1 0 307.402 -0.409 10 30 DBEERO CCS(=O)(=O)N1CC(CNC(=[NH2+])N2CCSCC2)C1 ZINC000190088565 334943414 /nfs/dbraw/zinc/94/34/14/334943414.db2.gz FVTJHNYMIWTRQM-UHFFFAOYSA-N 1 0 306.457 -0.369 10 30 DBEERO C=CCNC(=S)NCC[NH2+]CCN[C@@H]1CCS(=O)(=O)C1 ZINC000022860409 374301105 /nfs/dbraw/zinc/30/11/05/374301105.db2.gz NFHOCQQJKHZUFN-LLVKDONJSA-N 1 0 320.484 -0.997 10 30 DBEERO NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])CNCc1ccccc1N ZINC000013517961 374409300 /nfs/dbraw/zinc/40/93/00/374409300.db2.gz QUKNJUOIFWDXRP-NSHDSACASA-N 1 0 309.374 -0.438 10 30 DBEERO N#Cc1ccc(S(=O)(=O)CCN2C[C@H](O)C[C@@H]2CO)cc1 ZINC000179169205 392791825 /nfs/dbraw/zinc/79/18/25/392791825.db2.gz PXPSACUZKKMRSQ-CHWSQXEVSA-N 1 0 310.375 -0.241 10 30 DBEERO C#CCNC(=O)c1ccc(N2C[C@H]3OCC[N@@H+](C)[C@@H]3C2)nc1 ZINC000301658706 336321344 /nfs/dbraw/zinc/32/13/44/336321344.db2.gz LWJWHFKABNYUHS-ZIAGYGMSSA-N 1 0 300.362 -0.036 10 30 DBEERO CC[N@@H+]1CCC[C@H]1CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000301482537 521653966 /nfs/dbraw/zinc/65/39/66/521653966.db2.gz TVZRUNRQZOEPNU-NSHDSACASA-N 1 0 305.382 -0.124 10 30 DBEERO C=CCNC(=O)NC(=O)[C@@H](C)N1CC[NH+](C[C@H](O)CC)CC1 ZINC000174076683 526601205 /nfs/dbraw/zinc/60/12/05/526601205.db2.gz LFBNSVQBBXMFAQ-CHWSQXEVSA-N 1 0 312.414 -0.225 10 30 DBEERO CC[NH+]=C(NCC1(CO)CCOCC1)N[C@H]1CCC(=O)NC1 ZINC000261680032 528804097 /nfs/dbraw/zinc/80/40/97/528804097.db2.gz HTHBAMYCLSXBCT-LBPRGKRZSA-N 1 0 312.414 -0.391 10 30 DBEERO CC[NH+]=C(NCCNS(C)(=O)=O)N[C@@H]1CCC[C@@H]1C#N ZINC000262331115 528806829 /nfs/dbraw/zinc/80/68/29/528806829.db2.gz AZTMURFTEWTTTB-GHMZBOCLSA-N 1 0 301.416 -0.217 10 30 DBEERO CCc1nc2n(n1)C[C@@H](NC(NCC(=O)N(C)C)=[NH+]C)CC2 ZINC000262257987 664423598 /nfs/dbraw/zinc/42/35/98/664423598.db2.gz DEROMQPYRLNULJ-JTQLQIEISA-N 1 0 307.402 -0.592 10 30 DBEERO NC(=O)c1cnn2c1C[C@H](CNC(=[NH2+])NC[C@@H]1CCCO1)CC2 ZINC000261880691 670988546 /nfs/dbraw/zinc/98/85/46/670988546.db2.gz AGHSNKBSDMTDDH-MNOVXSKESA-N 1 0 320.397 -0.372 10 30 DBEERO C[NH+]=C(NCCN1CCSCC1)N[C@@H]1CCc2ncnn2C1 ZINC000262756910 671572490 /nfs/dbraw/zinc/57/24/90/671572490.db2.gz BXLUGOIMCADXCB-GFCCVEGCSA-N 1 0 323.470 -0.193 10 30 DBEERO C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000369225873 237302642 /nfs/dbraw/zinc/30/26/42/237302642.db2.gz RDZRTZFJYLBWKC-VXGBXAGGSA-N 1 0 304.416 -0.272 10 30 DBEERO Cn1c2ncn(CCNC3=[NH+]CCCCC3)c2c(=O)[nH]c1=O ZINC000000093807 374832553 /nfs/dbraw/zinc/83/25/53/374832553.db2.gz SKWASXUUOBSNPE-UHFFFAOYSA-N 1 0 304.354 -0.015 10 30 DBEERO CN1CC[N@H+](C)C[C@H]1C[NH+]=C([O-])N1CCC[C@H]1Cn1ccnn1 ZINC000329062713 378455859 /nfs/dbraw/zinc/45/58/59/378455859.db2.gz NYUAYEQYGRYOTG-UONOGXRCSA-N 1 0 321.429 -0.098 10 30 DBEERO C[C@H](NC(=O)[C@@H]1CCCN1C)C(=O)N1CCS(=O)(=O)CC1 ZINC000329345617 378477776 /nfs/dbraw/zinc/47/77/76/378477776.db2.gz QZGSYZSBXVDFCE-QWRGUYRKSA-N 1 0 317.411 -0.317 10 30 DBEERO C=CCNC(=O)NC(=O)C[N@@H+]1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000177280213 379726235 /nfs/dbraw/zinc/72/62/35/379726235.db2.gz JZIGYXUPUXNNHH-STQMWFEESA-N 1 0 310.398 -0.349 10 30 DBEERO CCCCCCCCCC[NH2+][C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000101345277 381104563 /nfs/dbraw/zinc/10/45/63/381104563.db2.gz VRJPTDKBAXVMJT-KUNQJQEJSA-N 1 0 319.442 -0.097 10 30 DBEERO CCN1CCO[C@@H](CNS(=O)(=O)c2ccc(C#N)nc2)C1 ZINC000227218712 382638900 /nfs/dbraw/zinc/63/89/00/382638900.db2.gz CMKAFSZSKCCWNY-LBPRGKRZSA-N 1 0 310.379 -0.048 10 30 DBEERO CCN1CCO[C@H](CNS(=O)(=O)c2ccc(C#N)nc2)C1 ZINC000227218717 382638930 /nfs/dbraw/zinc/63/89/30/382638930.db2.gz CMKAFSZSKCCWNY-GFCCVEGCSA-N 1 0 310.379 -0.048 10 30 DBEERO C[C@@H](CC#N)N(C)S(=O)(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000369225872 533396301 /nfs/dbraw/zinc/39/63/01/533396301.db2.gz RDZRTZFJYLBWKC-RYUDHWBXSA-N 1 0 304.416 -0.272 10 30 DBEERO C=CCNC(=O)NC(=O)[C@H](C)N1CCO[C@@H](Cn2cccn2)C1 ZINC000247124145 392559338 /nfs/dbraw/zinc/55/93/38/392559338.db2.gz JYKFJXQYMNXCLV-QWHCGFSZSA-N 1 0 321.381 -0.016 10 30 DBEERO C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@H]2CC[N@H+](C)C[C@H]21 ZINC000408027516 392687921 /nfs/dbraw/zinc/68/79/21/392687921.db2.gz LTHKKSSATUCTJK-UPJWGTAASA-N 1 0 316.427 -0.272 10 30 DBEERO C[NH+]=C(NC[C@@H]1COCCO1)N1CCN(Cc2ccon2)CC1 ZINC000261859507 275407073 /nfs/dbraw/zinc/40/70/73/275407073.db2.gz ZCIMUDLJWCWUKY-CQSZACIVSA-N 1 0 323.397 -0.217 10 30 DBEERO C[C@@H]1C[NH+]=C(NC[C@H]2CCCCN2S(=O)(=O)N(C)C)N1 ZINC000262330613 288288773 /nfs/dbraw/zinc/28/87/73/288288773.db2.gz XXKMVVYRXRDRSY-GHMZBOCLSA-N 1 0 303.432 -0.415 10 30 DBEERO C[NH+](C)C[C@H]1CN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CCO1 ZINC000329370537 335968827 /nfs/dbraw/zinc/96/88/27/335968827.db2.gz ISSZQMBYZWORHH-RWMBFGLXSA-N 1 0 324.385 -0.606 10 30 DBEERO C[NH+]=C(NCC(=O)NC(C)C)N1CC[C@@H](N2CCOCC2)C1 ZINC000175525638 526347409 /nfs/dbraw/zinc/34/74/09/526347409.db2.gz GDZQIXANQDLBDH-CYBMUJFWSA-N 1 0 311.430 -0.507 10 30 DBEERO C[NH+]=C(NCCNC(=O)C1CC1)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261816267 526359525 /nfs/dbraw/zinc/35/95/25/526359525.db2.gz TYFZPOXBQRTUNT-INIZCTEOSA-N 1 0 321.425 -0.310 10 30 DBEERO C[NH+]=C(NC[C@]1(N(C)C)CCSC1)N[C@H]1CCC(=O)NC1 ZINC000262826508 526379427 /nfs/dbraw/zinc/37/94/27/526379427.db2.gz YJVHLJHSZQIZAF-SMDDNHRTSA-N 1 0 313.471 -0.133 10 30 DBEERO C[C@@H]1CN(C(=[NH2+])NC[C@H]2CCn3ncc(C(N)=O)c3C2)CCO1 ZINC000261896748 671027152 /nfs/dbraw/zinc/02/71/52/671027152.db2.gz DAGRGWPPICFVHO-MNOVXSKESA-N 1 0 320.397 -0.420 10 30 DBEERO C[NH+]=C(NC[C@@H](O)C(F)(F)F)N1CCN(C2CC2)C(=O)C1 ZINC000262788314 671582222 /nfs/dbraw/zinc/58/22/22/671582222.db2.gz NCKGWHIEZGCQET-SECBINFHSA-N 1 0 308.304 -0.208 10 30 DBEERO C[C@H](C(=O)NC(=O)NCC(F)(F)F)[N+]12CCN(CC1)CC2 ZINC000024934799 717113395 /nfs/dbraw/zinc/11/33/95/717113395.db2.gz ZXZSRYLFXOXIDK-SECBINFHSA-O 1 0 309.312 -0.091 10 30 DBEERO C[N+](C)(C)CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000033611026 717121350 /nfs/dbraw/zinc/12/13/50/717121350.db2.gz LGOCOIMVZQLIJR-TZMCWYRMSA-O 1 0 312.346 -0.189 10 30 DBEERO CCN(C(=O)C[N+]12CCN(CC1)CC2)[C@H]1CCS(=O)(=O)C1 ZINC000073680478 717134798 /nfs/dbraw/zinc/13/47/98/717134798.db2.gz UYZFBGWYVLRKQR-ZDUSSCGKSA-N 1 0 316.447 -0.832 10 30 DBEERO COCCN(CCOC)C(=O)[C@@H](C)[N+]12CCN(CC1)CC2 ZINC000192502129 717157524 /nfs/dbraw/zinc/15/75/24/717157524.db2.gz DWLSYGFVDROJIK-CQSZACIVSA-N 1 0 300.423 -0.358 10 30 DBEERO