smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]=C(NCC(C1CC1)C1CC1)NC[C@H]1CC[N@H+](C2CC2)C1 ZINC000095406721 185355986 /nfs/dbraw/zinc/35/59/86/185355986.db2.gz CSAIUYVEVURYQH-CYBMUJFWSA-N 2 1 304.482 2.072 50 30 DEEAMP C[NH+]=C(NCC(C1CC1)C1CC1)NC[C@@H]1CC[N@H+](C2CC2)C1 ZINC000095406720 185356026 /nfs/dbraw/zinc/35/60/26/185356026.db2.gz CSAIUYVEVURYQH-ZDUSSCGKSA-N 2 1 304.482 2.072 50 30 DEEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(C#N)cc2F)CC1 ZINC000069973956 402253636 /nfs/dbraw/zinc/25/36/36/402253636.db2.gz UVTNZDBDXJMNCC-AWEZNQCLSA-N 2 1 319.424 2.222 50 30 DEEAMP CCOCCCNC(NCCCn1cc[nH+]c1C)=[NH+]CC(C)C ZINC000075611880 355096846 /nfs/dbraw/zinc/09/68/46/355096846.db2.gz WPBOBQXZMFLLTD-UHFFFAOYSA-N 2 1 323.485 2.199 50 30 DEEAMP N#Cc1ccccc1OCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000089809549 401965265 /nfs/dbraw/zinc/96/52/65/401965265.db2.gz RQTGWQJUPPYKRI-UHFFFAOYSA-N 2 1 308.385 2.154 50 30 DEEAMP O=C(C[n+]1ccccc1)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000002483480 401714098 /nfs/dbraw/zinc/71/40/98/401714098.db2.gz GFWCEDOGCRWXSZ-UHFFFAOYSA-O 2 1 308.405 2.375 50 30 DEEAMP C[NH+]1CCN(C[C@H]2CCC[N@@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000216374172 402288636 /nfs/dbraw/zinc/28/86/36/402288636.db2.gz YDTJYBBGXFBDFI-LJQANCHMSA-N 2 1 312.461 2.018 50 30 DEEAMP C=CC[N@H+]1CCC[C@H]1C(=O)NCCCC[NH+]1CCCCCC1 ZINC000820478090 1090548163 /nfs/dbraw/zinc/54/81/63/1090548163.db2.gz XHGJEGMNFRHXOP-KRWDZBQOSA-N 2 1 307.482 2.409 50 30 DEEAMP CNC(NCc1ccccc1C[N@H+](C)Cc1ccco1)=[NH+]C ZINC000097212640 402118189 /nfs/dbraw/zinc/11/81/89/402118189.db2.gz LIOABQJRUHPGCC-UHFFFAOYSA-N 2 1 300.406 2.206 50 30 DEEAMP CNC(NCc1ccccc1C[N@@H+](C)Cc1ccco1)=[NH+]C ZINC000097212640 402118191 /nfs/dbraw/zinc/11/81/91/402118191.db2.gz LIOABQJRUHPGCC-UHFFFAOYSA-N 2 1 300.406 2.206 50 30 DEEAMP COC[C@@H]1C[N@@H+](C)CC12CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000169789832 355983686 /nfs/dbraw/zinc/98/36/86/355983686.db2.gz MWAQQPIPGDAELG-SFHVURJKSA-N 2 1 313.445 2.348 50 30 DEEAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(C#N)cc2)CC1 ZINC000069658687 402237165 /nfs/dbraw/zinc/23/71/65/402237165.db2.gz FLBCONPXXMXMNI-OAHLLOKOSA-N 2 1 301.434 2.083 50 30 DEEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(C#N)cc2)CC1 ZINC000069658684 402237216 /nfs/dbraw/zinc/23/72/16/402237216.db2.gz FLBCONPXXMXMNI-HNNXBMFYSA-N 2 1 301.434 2.083 50 30 DEEAMP C#CC[N@@H+](C)CCCNC1CC[NH+](CCc2ccccc2)CC1 ZINC000295127370 403767962 /nfs/dbraw/zinc/76/79/62/403767962.db2.gz ZMYFEUOWINLUES-UHFFFAOYSA-N 3 1 313.489 2.238 50 30 DEEAMP CC[NH+]=C(NCc1sccc1C)NC[C@@H]1CCC[N@@H+](C)C1 ZINC000086932764 684013398 /nfs/dbraw/zinc/01/33/98/684013398.db2.gz BYBCSICNVYKHRV-AWEZNQCLSA-N 2 1 308.495 2.453 50 30 DEEAMP C#CCNC(NC[C@@H]1CCC[N@@H+](C)[C@@H]1c1cccs1)=[NH+]CC ZINC000081991416 401899222 /nfs/dbraw/zinc/89/92/22/401899222.db2.gz NVFMUUWRMIQZQH-HOCLYGCPSA-N 2 1 318.490 2.319 50 30 DEEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(F)cc2C#N)CC1 ZINC000069974051 402253683 /nfs/dbraw/zinc/25/36/83/402253683.db2.gz KGFIEXWOJOBOLL-AWEZNQCLSA-N 2 1 319.424 2.222 50 30 DEEAMP C#CC[NH+]1CCC(NCC[N@@H+]2CC[C@H](c3ccccc3)C2)CC1 ZINC000820365051 1090546161 /nfs/dbraw/zinc/54/61/61/1090546161.db2.gz CWCMUYAQQMOLEW-IBGZPJMESA-N 2 1 311.473 2.163 50 30 DEEAMP C#CC[NH+]1CCC(NCC[N@H+]2CC[C@H](c3ccccc3)C2)CC1 ZINC000820365051 1090546170 /nfs/dbraw/zinc/54/61/70/1090546170.db2.gz CWCMUYAQQMOLEW-IBGZPJMESA-N 2 1 311.473 2.163 50 30 DEEAMP COC[C@H]1C[N@@H+](C)CC12CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC000169789829 355983757 /nfs/dbraw/zinc/98/37/57/355983757.db2.gz YYONLEWZPKOSKD-GOSISDBHSA-N 2 1 313.445 2.348 50 30 DEEAMP C=CCNC(=[NH2+])NC[C@H](c1ccc(OC)cc1)[NH+]1CCCCC1 ZINC000058162938 184083448 /nfs/dbraw/zinc/08/34/48/184083448.db2.gz NFKZOGUSXPILJC-QGZVFWFLSA-N 2 1 316.449 2.313 50 30 DEEAMP CCNC(NCc1ccc(-n2cc[nH+]c2C)c(F)c1)=[NH+]CC ZINC000195529801 528802050 /nfs/dbraw/zinc/80/20/50/528802050.db2.gz NBLZIRXKPXQOAB-UHFFFAOYSA-N 2 1 303.385 2.395 50 30 DEEAMP CCNC(NC[C@H](c1ccccc1OC)[NH+]1CCCC1)=[NH+]C ZINC000073935202 636571816 /nfs/dbraw/zinc/57/18/16/636571816.db2.gz MNALAFSCWZMQIF-OAHLLOKOSA-N 2 1 304.438 2.017 50 30 DEEAMP C[C@H]1C[C@@H](C[NH+]=C(N(C)C)N(C)C)C[N@H+]1Cc1ccccc1 ZINC000097229345 355703109 /nfs/dbraw/zinc/70/31/09/355703109.db2.gz SKFBZMQGPWJUIW-RDJZCZTQSA-N 2 1 302.466 2.376 50 30 DEEAMP CCNC(NC[C@@H](c1ccccc1OC)[NH+]1CCCC1)=[NH+]C ZINC000073935196 636571842 /nfs/dbraw/zinc/57/18/42/636571842.db2.gz MNALAFSCWZMQIF-HNNXBMFYSA-N 2 1 304.438 2.017 50 30 DEEAMP CC[NH+]=C(NC[C@H]1CC[N@@H+](C)C1)N(C)Cc1cccc(OC)c1 ZINC000073737159 636302512 /nfs/dbraw/zinc/30/25/12/636302512.db2.gz KSKYFJZOUREDTD-MRXNPFEDSA-N 2 1 318.465 2.044 50 30 DEEAMP [NH2+]=C(NCC1CCC1)NC[C@H]1CC[N@@H+](CCc2ccccc2)C1 ZINC000097212330 1089490868 /nfs/dbraw/zinc/49/08/68/1089490868.db2.gz YJBMVQOSFIYWNH-GOSISDBHSA-N 2 1 314.477 2.255 50 30 DEEAMP CC[NH+]=C(NCCC[N@H+]1CCC[C@@H](C)C1)NCc1ccccn1 ZINC000095350516 684052971 /nfs/dbraw/zinc/05/29/71/684052971.db2.gz CVVWUWLZHLYGMT-MRXNPFEDSA-N 2 1 317.481 2.259 50 30 DEEAMP CC(C)(CNC(=[NH2+])N1CCCC1)[N@@H+]1CCc2ccccc2C1 ZINC000097001115 684054997 /nfs/dbraw/zinc/05/49/97/684054997.db2.gz CKBFKBTYNDZVFN-UHFFFAOYSA-N 2 1 300.450 2.234 50 30 DEEAMP CC(C)(CNC(=[NH2+])N1CCCC1)[N@H+]1CCc2ccccc2C1 ZINC000097001115 684055000 /nfs/dbraw/zinc/05/50/00/684055000.db2.gz CKBFKBTYNDZVFN-UHFFFAOYSA-N 2 1 300.450 2.234 50 30 DEEAMP OCC#Cc1csc(C[N@H+]2CCCC3(CC[NH2+]CC3)CC2)c1 ZINC000067771796 402172249 /nfs/dbraw/zinc/17/22/49/402172249.db2.gz LXCJPTDMWHGADK-UHFFFAOYSA-N 2 1 318.486 2.448 50 30 DEEAMP C#CCNC(NC[C@@H]1CCC[N@@H+](C)[C@H]1c1cccs1)=[NH+]CC ZINC000241466165 402443333 /nfs/dbraw/zinc/44/33/33/402443333.db2.gz NVFMUUWRMIQZQH-GOEBONIOSA-N 2 1 318.490 2.319 50 30 DEEAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cccc(C#N)c2)CC1 ZINC000069947454 402252307 /nfs/dbraw/zinc/25/23/07/402252307.db2.gz LIEPPUJCHCFALL-OAHLLOKOSA-N 2 1 301.434 2.083 50 30 DEEAMP CC[NH+]=C(NCC[N@H+]1CCCC[C@H]1C)NCc1ccccn1 ZINC000095350514 684052889 /nfs/dbraw/zinc/05/28/89/684052889.db2.gz QOKASJILNDQWNG-OAHLLOKOSA-N 2 1 303.454 2.011 50 30 DEEAMP CC[NH+]=C(NCC[N@H+]1CCCC[C@@H]1C)NCc1ccccn1 ZINC000095350513 641149498 /nfs/dbraw/zinc/14/94/98/641149498.db2.gz QOKASJILNDQWNG-HNNXBMFYSA-N 2 1 303.454 2.011 50 30 DEEAMP C(=NNC1=NCCCCC1)c1ccc(N2CCOCC2)cc1 ZINC000006189316 353995534 /nfs/dbraw/zinc/99/55/34/353995534.db2.gz IXQAOAVLQZZTDR-UHFFFAOYSA-N 2 1 300.406 2.419 50 30 DEEAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccccc2C#N)CC1 ZINC000069981741 278395446 /nfs/dbraw/zinc/39/54/46/278395446.db2.gz AMLLOKGQWUAEHJ-OAHLLOKOSA-N 2 1 301.434 2.083 50 30 DEEAMP C[C@@H]1C[C@H](C[NH+]=C(N(C)C)N(C)C)C[N@H+]1Cc1ccccc1 ZINC000097229340 355703031 /nfs/dbraw/zinc/70/30/31/355703031.db2.gz SKFBZMQGPWJUIW-NVXWUHKLSA-N 2 1 302.466 2.376 50 30 DEEAMP C=CCNC(=[NH2+])NC[C@@H](c1ccc(OC)cc1)[NH+]1CCCCC1 ZINC000058162939 184083369 /nfs/dbraw/zinc/08/33/69/184083369.db2.gz NFKZOGUSXPILJC-KRWDZBQOSA-N 2 1 316.449 2.313 50 30 DEEAMP C=C(Cl)C[NH+]1CCC(C(=O)NCC(C)(C)C[NH+](C)C)CC1 ZINC000076324937 401791021 /nfs/dbraw/zinc/79/10/21/401791021.db2.gz ICDWXBYNTUDUIS-UHFFFAOYSA-N 2 1 315.889 2.155 50 30 DEEAMP CC[NH+]=C(NCc1sccc1C)NC[C@H]1CCC[N@@H+](C)C1 ZINC000086932767 684013519 /nfs/dbraw/zinc/01/35/19/684013519.db2.gz BYBCSICNVYKHRV-CQSZACIVSA-N 2 1 308.495 2.453 50 30 DEEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccccc2C#N)CC1 ZINC000069981739 402254259 /nfs/dbraw/zinc/25/42/59/402254259.db2.gz AMLLOKGQWUAEHJ-HNNXBMFYSA-N 2 1 301.434 2.083 50 30 DEEAMP CCNC(NCC1CC[NH+](Cc2csc(C)n2)CC1)=[NH+]CC ZINC000111994628 424852128 /nfs/dbraw/zinc/85/21/28/424852128.db2.gz LSRKBCWMDZGEON-UHFFFAOYSA-N 2 1 323.510 2.239 50 30 DEEAMP C[NH+]=C(NCc1ccccc1)N[C@H]1CC[N@H+](C2CCCC2)C1 ZINC000083512679 192371896 /nfs/dbraw/zinc/37/18/96/192371896.db2.gz NPKULKGVMRXTKB-INIZCTEOSA-N 2 1 300.450 2.369 50 30 DEEAMP CNC(N[C@@H]1CC[N@H+](Cc2ccc(C(F)(F)F)cc2)C1)=[NH+]C ZINC000095964373 402037936 /nfs/dbraw/zinc/03/79/36/402037936.db2.gz RWSUVZHYOBXBJC-CYBMUJFWSA-N 2 1 314.355 2.075 50 30 DEEAMP CNC(N[C@@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)cc2)C1)=[NH+]C ZINC000095964373 402037938 /nfs/dbraw/zinc/03/79/38/402037938.db2.gz RWSUVZHYOBXBJC-CYBMUJFWSA-N 2 1 314.355 2.075 50 30 DEEAMP CC[C@@H](CNC(=[NH2+])N(C)C1CC1)[N@@H+]1CCc2ccccc2C1 ZINC000195559294 356257050 /nfs/dbraw/zinc/25/70/50/356257050.db2.gz SGSWJNJBYATTMT-INIZCTEOSA-N 2 1 300.450 2.232 50 30 DEEAMP CC[C@@H](CNC(=[NH2+])N(C)C1CC1)[N@H+]1CCc2ccccc2C1 ZINC000195559294 356257055 /nfs/dbraw/zinc/25/70/55/356257055.db2.gz SGSWJNJBYATTMT-INIZCTEOSA-N 2 1 300.450 2.232 50 30 DEEAMP C=C(C)C[NH+]1CCC(NC(=O)NCC[N@@H+]2CCCC[C@H]2C)CC1 ZINC000069569399 402231697 /nfs/dbraw/zinc/23/16/97/402231697.db2.gz LCRONDZBOZEILN-MRXNPFEDSA-N 2 1 322.497 2.201 50 30 DEEAMP C[NH+]=C(NCCC[N@H+]1CCCC[C@@H]1C)NCc1cccc(C)n1 ZINC000078813569 683967678 /nfs/dbraw/zinc/96/76/78/683967678.db2.gz BJLUXVIPDRZHFH-INIZCTEOSA-N 2 1 317.481 2.320 50 30 DEEAMP CC[NH+]=C(NCCC[N@H+]1CCC[C@H](C)C1)NCc1ccccn1 ZINC000095350515 684052907 /nfs/dbraw/zinc/05/29/07/684052907.db2.gz CVVWUWLZHLYGMT-INIZCTEOSA-N 2 1 317.481 2.259 50 30 DEEAMP COC[C@@H]1C[N@@H+](C)CC12CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC000169789828 355983423 /nfs/dbraw/zinc/98/34/23/355983423.db2.gz YYONLEWZPKOSKD-SFHVURJKSA-N 2 1 313.445 2.348 50 30 DEEAMP CC[NH+]=C(NCc1sccc1C)NC[C@@H]1CC[N@@H+](CC)C1 ZINC000097012534 641615582 /nfs/dbraw/zinc/61/55/82/641615582.db2.gz VBBMHUFEOHNNOQ-AWEZNQCLSA-N 2 1 308.495 2.453 50 30 DEEAMP COC[C@H]1C[N@@H+](C)CC12CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000169789833 355984022 /nfs/dbraw/zinc/98/40/22/355984022.db2.gz MWAQQPIPGDAELG-GOSISDBHSA-N 2 1 313.445 2.348 50 30 DEEAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(C#N)cc2F)CC1 ZINC000069973960 402253751 /nfs/dbraw/zinc/25/37/51/402253751.db2.gz UVTNZDBDXJMNCC-CQSZACIVSA-N 2 1 319.424 2.222 50 30 DEEAMP CC[NH+]=C(NCc1nc(C)cs1)NC[C@@H]1CC[N@H+](C(C)C)C1 ZINC000075583544 355095159 /nfs/dbraw/zinc/09/51/59/355095159.db2.gz BCBWDTYEBMSAAD-AWEZNQCLSA-N 2 1 323.510 2.237 50 30 DEEAMP CNC(N[C@H]1CC[N@H+](Cc2ccc(C(F)(F)F)cc2)C1)=[NH+]C ZINC000095964374 402037677 /nfs/dbraw/zinc/03/76/77/402037677.db2.gz RWSUVZHYOBXBJC-ZDUSSCGKSA-N 2 1 314.355 2.075 50 30 DEEAMP CNC(N[C@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)cc2)C1)=[NH+]C ZINC000095964374 402037680 /nfs/dbraw/zinc/03/76/80/402037680.db2.gz RWSUVZHYOBXBJC-ZDUSSCGKSA-N 2 1 314.355 2.075 50 30 DEEAMP CC[NH+]=C(NCC[NH+]1CCC(OC)CC1)NC[C@@H]1CC=CCC1 ZINC000097021581 641615989 /nfs/dbraw/zinc/61/59/89/641615989.db2.gz BZEBVYCDLRDYKC-MRXNPFEDSA-N 2 1 322.497 2.009 50 30 DEEAMP C=CCn1c(C[NH3+])nnc1SC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000426515816 636339735 /nfs/dbraw/zinc/33/97/35/636339735.db2.gz YXOGZACJIOMHOR-UONOGXRCSA-N 2 1 321.494 2.279 50 30 DEEAMP C=C(C)C[NH+]1CCC(NC(=O)NCC[N@@H+]2CCCC[C@@H]2C)CC1 ZINC000069569401 402231458 /nfs/dbraw/zinc/23/14/58/402231458.db2.gz LCRONDZBOZEILN-INIZCTEOSA-N 2 1 322.497 2.201 50 30 DEEAMP C[N@H+]1CC[C@](C)(C[NH2+]Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000952965439 792813049 /nfs/dbraw/zinc/81/30/49/792813049.db2.gz DKSMHKJCBKCXTK-QGZVFWFLSA-N 2 1 306.475 2.302 50 30 DEEAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cc(C#N)ccc2F)CC1 ZINC000069974078 402253499 /nfs/dbraw/zinc/25/34/99/402253499.db2.gz FZEVYCHTADTXPM-CQSZACIVSA-N 2 1 319.424 2.222 50 30 DEEAMP C[C@H]1C[C@H](C[NH+]=C(N(C)C)N(C)C)C[N@H+]1Cc1ccccc1 ZINC000097229342 355703319 /nfs/dbraw/zinc/70/33/19/355703319.db2.gz SKFBZMQGPWJUIW-DOTOQJQBSA-N 2 1 302.466 2.376 50 30 DEEAMP C[NH+]=C(NCCC[N@H+]1CCCC[C@H]1C)NCc1cccc(C)n1 ZINC000078813575 683967873 /nfs/dbraw/zinc/96/78/73/683967873.db2.gz BJLUXVIPDRZHFH-MRXNPFEDSA-N 2 1 317.481 2.320 50 30 DEEAMP CC[C@H](CNC(=[NH2+])N(C)C1CC1)[N@@H+]1CCc2ccccc2C1 ZINC000195559295 356256719 /nfs/dbraw/zinc/25/67/19/356256719.db2.gz SGSWJNJBYATTMT-MRXNPFEDSA-N 2 1 300.450 2.232 50 30 DEEAMP CC[C@H](CNC(=[NH2+])N(C)C1CC1)[N@H+]1CCc2ccccc2C1 ZINC000195559295 356256724 /nfs/dbraw/zinc/25/67/24/356256724.db2.gz SGSWJNJBYATTMT-MRXNPFEDSA-N 2 1 300.450 2.232 50 30 DEEAMP Cc1c(C[NH2+]CCCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc(C#N)n1C ZINC000126819884 401709641 /nfs/dbraw/zinc/70/96/41/401709641.db2.gz GLCBAAOAXUHOSM-GASCZTMLSA-N 2 1 318.465 2.184 50 30 DEEAMP CC[NH+]=C(NC[C@@H]1CC[N@@H+](C)C1)N(C)Cc1cccc(OC)c1 ZINC000073737155 636302401 /nfs/dbraw/zinc/30/24/01/636302401.db2.gz KSKYFJZOUREDTD-INIZCTEOSA-N 2 1 318.465 2.044 50 30 DEEAMP CC[NH+]=C(NCc1nc(C)cs1)NC[C@H]1CC[N@H+](C(C)C)C1 ZINC000075583548 355094787 /nfs/dbraw/zinc/09/47/87/355094787.db2.gz BCBWDTYEBMSAAD-CQSZACIVSA-N 2 1 323.510 2.237 50 30 DEEAMP N#Cc1ccc(C[N@H+]2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)cc1 ZINC000091603969 193078674 /nfs/dbraw/zinc/07/86/74/193078674.db2.gz ODGYXPYESSTXJV-RTBURBONSA-N 2 1 313.445 2.084 50 30 DEEAMP N#Cc1ccc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)cc1 ZINC000091603969 193078675 /nfs/dbraw/zinc/07/86/75/193078675.db2.gz ODGYXPYESSTXJV-RTBURBONSA-N 2 1 313.445 2.084 50 30 DEEAMP C=CCc1c(C)[nH+]c(N)nc1N1CC([N@@H+]2CCCC[C@H]2C)C1 ZINC000095385382 402031013 /nfs/dbraw/zinc/03/10/13/402031013.db2.gz OCQDGJYCRPBFAT-GFCCVEGCSA-N 2 1 301.438 2.159 50 30 DEEAMP C=CCc1c(C)[nH+]c(N)nc1N1CC([N@@H+]2CCCC[C@@H]2C)C1 ZINC000095385381 402031198 /nfs/dbraw/zinc/03/11/98/402031198.db2.gz OCQDGJYCRPBFAT-LBPRGKRZSA-N 2 1 301.438 2.159 50 30 DEEAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(F)cc2C#N)CC1 ZINC000069974054 274267343 /nfs/dbraw/zinc/26/73/43/274267343.db2.gz KGFIEXWOJOBOLL-CQSZACIVSA-N 2 1 319.424 2.222 50 30 DEEAMP C[NH+]=C(NCc1ccccc1)N[C@@H]1CC[N@H+](C2CCCC2)C1 ZINC000083512677 192371790 /nfs/dbraw/zinc/37/17/90/192371790.db2.gz NPKULKGVMRXTKB-MRXNPFEDSA-N 2 1 300.450 2.369 50 30 DEEAMP C[C@@H]1C[C@@H](C[NH+]=C(N(C)C)N(C)C)C[N@H+]1Cc1ccccc1 ZINC000097229343 355703027 /nfs/dbraw/zinc/70/30/27/355703027.db2.gz SKFBZMQGPWJUIW-WBVHZDCISA-N 2 1 302.466 2.376 50 30 DEEAMP CC[NH+]=C(NCC[NH+]1CCC(OC)CC1)NC[C@H]1CC=CCC1 ZINC000097021579 684055018 /nfs/dbraw/zinc/05/50/18/684055018.db2.gz BZEBVYCDLRDYKC-INIZCTEOSA-N 2 1 322.497 2.009 50 30 DEEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cccc(C#N)c2)CC1 ZINC000069947452 402252246 /nfs/dbraw/zinc/25/22/46/402252246.db2.gz LIEPPUJCHCFALL-HNNXBMFYSA-N 2 1 301.434 2.083 50 30 DEEAMP CC[NH+]=C(NCc1sccc1C)NC[C@H]1CC[N@@H+](CC)C1 ZINC000097012538 641616057 /nfs/dbraw/zinc/61/60/57/641616057.db2.gz VBBMHUFEOHNNOQ-CQSZACIVSA-N 2 1 308.495 2.453 50 30 DEEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cc(C#N)ccc2F)CC1 ZINC000069974075 402253513 /nfs/dbraw/zinc/25/35/13/402253513.db2.gz FZEVYCHTADTXPM-AWEZNQCLSA-N 2 1 319.424 2.222 50 30 DEEAMP [NH2+]=C(NCC1CCC1)NC[C@@H]1CC[N@@H+](CCc2ccccc2)C1 ZINC000097212331 1089491092 /nfs/dbraw/zinc/49/10/92/1089491092.db2.gz YJBMVQOSFIYWNH-SFHVURJKSA-N 2 1 314.477 2.255 50 30 DEEAMP C=CC[N@H+]1CCC[C@H]1C(=O)NC[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000820478018 1090548404 /nfs/dbraw/zinc/54/84/04/1090548404.db2.gz DISGXIBQECOAMB-BBWFWOEESA-N 2 1 305.466 2.018 50 30 DEEAMP C=CC[NH+]1CCC[C@H]1C(=O)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000820478018 1090548406 /nfs/dbraw/zinc/54/84/06/1090548406.db2.gz DISGXIBQECOAMB-BBWFWOEESA-N 2 1 305.466 2.018 50 30 DEEAMP C=CC[NH+]1CCC[C@H]1C(=O)NC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000820478018 1090548410 /nfs/dbraw/zinc/54/84/10/1090548410.db2.gz DISGXIBQECOAMB-BBWFWOEESA-N 2 1 305.466 2.018 50 30 DEEAMP CN1CC[NH+](CC2CC[NH+](Cc3ccccc3C#N)CC2)CC1 ZINC000215698389 402284936 /nfs/dbraw/zinc/28/49/36/402284936.db2.gz UULCAXCBLFEGQH-UHFFFAOYSA-N 2 1 312.461 2.018 50 30 DEEAMP C[NH+]1CCN(C[C@@H]2CCC[N@@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000216374131 402288518 /nfs/dbraw/zinc/28/85/18/402288518.db2.gz YDTJYBBGXFBDFI-IBGZPJMESA-N 2 1 312.461 2.018 50 30 DEEAMP C[N@@H+](CCCNC(=[NH2+])NCc1ccco1)Cc1ccccc1 ZINC000058162912 402099161 /nfs/dbraw/zinc/09/91/61/402099161.db2.gz PIMHBINEKWEUCD-UHFFFAOYSA-N 2 1 300.406 2.206 50 30 DEEAMP C[NH+]=C(NCc1cccc(Cn2cc[nH+]c2C)c1)N1CCCC1 ZINC000095349747 625659218 /nfs/dbraw/zinc/65/92/18/625659218.db2.gz WYRZPUBTDLDMQV-UHFFFAOYSA-N 2 1 311.433 2.411 50 30 DEEAMP C#CC[NH+]1CCC(NCC[N@@H+]2CC[C@@H](c3ccccc3)C2)CC1 ZINC000820365052 1090546058 /nfs/dbraw/zinc/54/60/58/1090546058.db2.gz CWCMUYAQQMOLEW-LJQANCHMSA-N 2 1 311.473 2.163 50 30 DEEAMP C#CC[NH+]1CCC(NCC[N@H+]2CC[C@@H](c3ccccc3)C2)CC1 ZINC000820365052 1090546065 /nfs/dbraw/zinc/54/60/65/1090546065.db2.gz CWCMUYAQQMOLEW-LJQANCHMSA-N 2 1 311.473 2.163 50 30 DEEAMP C=CC[NH2+]Cc1ccc(OC[C@@H](O)C[N@@H+](C)C(C)C)c(OC)c1 ZINC000012835122 683845092 /nfs/dbraw/zinc/84/50/92/683845092.db2.gz ACMIGOPRDGCIQP-INIZCTEOSA-N 2 1 322.449 2.051 50 30 DEEAMP C[N@H+]1CC[C@@](C)(C[NH2+]Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000952965434 792812796 /nfs/dbraw/zinc/81/27/96/792812796.db2.gz DKSMHKJCBKCXTK-KRWDZBQOSA-N 2 1 306.475 2.302 50 30 DEEAMP C=CC[NH2+]Cc1ccc(OC[C@H](O)C[N@@H+](C)C(C)C)c(OC)c1 ZINC000012835124 683844798 /nfs/dbraw/zinc/84/47/98/683844798.db2.gz ACMIGOPRDGCIQP-MRXNPFEDSA-N 2 1 322.449 2.051 50 30 DEEAMP