smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(CNC[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1 ZINC000078553709 303191154 /nfs/dbraw/zinc/19/11/54/303191154.db2.gz OPHLZNFFCOSBTP-HXUWFJFHSA-N 0 3 349.434 2.290 40 30 EEEBHN N#Cc1ccccc1CSCCNC(=O)N1CCN2CCC[C@@H]2C1 ZINC000171898821 463944933 /nfs/dbraw/zinc/94/49/33/463944933.db2.gz VXOHDAKTTHKNGV-QGZVFWFLSA-N 0 3 344.484 2.281 40 30 EEEBHN N#Cc1cccc(CNC[C@H](C(=O)N2CCOCC2)c2ccccc2)c1 ZINC000078553728 202395640 /nfs/dbraw/zinc/39/56/40/202395640.db2.gz SBNIANUUZYXZTB-FQEVSTJZSA-N 0 3 349.434 2.290 40 30 EEEBHN N#CC1C(=S)NC(N)=C(C(=O)Nc2ccccc2)C12CCCC2 ZINC000102413734 463388267 /nfs/dbraw/zinc/38/82/67/463388267.db2.gz TXHCFLNTELVMNG-GFCCVEGCSA-N 0 3 326.425 2.426 40 30 EEEBHN N#Cc1ccccc1CSCCNC(=O)N1CCN2CCC[C@H]2C1 ZINC000171898822 463944746 /nfs/dbraw/zinc/94/47/46/463944746.db2.gz VXOHDAKTTHKNGV-KRWDZBQOSA-N 0 3 344.484 2.281 40 30 EEEBHN C[C@@H](C1CC1)N(C)CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 ZINC000096492668 463288151 /nfs/dbraw/zinc/28/81/51/463288151.db2.gz BPPUYJRWLAJTKN-HOCLYGCPSA-N 0 3 346.500 2.187 40 30 EEEBHN CC(C)[C@@H](C#N)N1CCN(C(=O)c2cccc(CN(C)C)c2)CC1 ZINC000073232200 202368725 /nfs/dbraw/zinc/36/87/25/202368725.db2.gz LOFLBDWBXSHFBA-GOSISDBHSA-N 0 3 328.460 2.054 40 30 EEEBHN COc1cc(OC)cc(C(=O)NCC#CCN2CCCCCC2)c1 ZINC000075164808 202377502 /nfs/dbraw/zinc/37/75/02/202377502.db2.gz DTSQOHLYNAIQFY-UHFFFAOYSA-N 0 3 330.428 2.313 40 30 EEEBHN C=CCN1C[C@@H]2CN(C(=O)c3ccoc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055980 463157903 /nfs/dbraw/zinc/15/79/03/463157903.db2.gz QWALPROXYLQEGP-APWZRJJASA-N 0 3 346.427 2.183 40 30 EEEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1 ZINC000008254602 462775016 /nfs/dbraw/zinc/77/50/16/462775016.db2.gz DTTJJVZOCATUDS-RLFYNMQTSA-N 0 3 342.512 2.383 40 30 biogenic,in-vitro EEEBHN CC(C)(C#N)C(=O)NCC1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000174854691 518505958 /nfs/dbraw/zinc/50/59/58/518505958.db2.gz RPEORQJETAWNLT-QGZVFWFLSA-N 0 3 329.444 2.098 40 30 EEEBHN N#Cc1ccc(S(=O)(=O)NC[C@@H](N)c2ccccc2)cc1Cl ZINC000095432056 218374582 /nfs/dbraw/zinc/37/45/82/218374582.db2.gz DJXZBUNQDIMKBP-OAHLLOKOSA-N 0 3 335.816 2.190 40 30 EEEBHN CC(C)(C#N)C(=O)NCC1CCN(C[C@H](O)c2ccccc2)CC1 ZINC000174854680 464457917 /nfs/dbraw/zinc/45/79/17/464457917.db2.gz RPEORQJETAWNLT-KRWDZBQOSA-N 0 3 329.444 2.098 40 30 EEEBHN C=CCN1CCC[C@]2(CC1)CN(C(=O)COC)Cc1ccccc1O2 ZINC000012365582 462851278 /nfs/dbraw/zinc/85/12/78/462851278.db2.gz OAJDJGOHFPOEMT-FQEVSTJZSA-N 0 3 344.455 2.465 40 30 EEEBHN C#CC1(OC[C@H](O)CN(CCO)Cc2ccccc2)CCCCC1 ZINC000096305974 463234094 /nfs/dbraw/zinc/23/40/94/463234094.db2.gz VCYFDUOGLKXOSA-LJQANCHMSA-N 0 3 331.456 2.195 40 30 EEEBHN N#Cc1cccc(CN2C(=O)[C@H]3CN(Cc4ccccc4)C[C@H]3C2=O)c1 ZINC000097236031 463352093 /nfs/dbraw/zinc/35/20/93/463352093.db2.gz BVCRNYVOOFZERN-KDURUIRLSA-N 0 3 345.402 2.175 40 30 EEEBHN C#CCN1CCC(C(=O)NCCc2c[nH]c3ccc(OC)cc23)CC1 ZINC000079050938 217183323 /nfs/dbraw/zinc/18/33/23/217183323.db2.gz JQHQNVMNESKVBL-UHFFFAOYSA-N 0 3 339.439 2.180 40 30 EEEBHN C=CCN1CC[C@@H](Nc2ccccc2CN2CCC(CO)CC2)C1=O ZINC000241862506 464454534 /nfs/dbraw/zinc/45/45/34/464454534.db2.gz SQQRYGWXSNRGHW-LJQANCHMSA-N 0 3 343.471 2.090 40 30 EEEBHN C=CCN1CCC(NC(=O)[C@@]2(C)CC(c3cccs3)=NO2)CC1 ZINC000226747706 242110982 /nfs/dbraw/zinc/11/09/82/242110982.db2.gz BOQUIDIJBHDHON-QGZVFWFLSA-N 0 3 333.457 2.398 40 30 EEEBHN CCCN1CCCN(C(=O)C(C#N)CCc2ccccc2)CC1=O ZINC000252491443 464966967 /nfs/dbraw/zinc/96/69/67/464966967.db2.gz LMQUREQADHMDSB-KRWDZBQOSA-N 0 3 327.428 2.230 40 30 EEEBHN C=CCN1CCC(NC(=O)c2cn(-c3ccc(F)cc3)cn2)CC1 ZINC000227115239 242121165 /nfs/dbraw/zinc/12/11/65/242121165.db2.gz HKVFOIPINDUEOB-UHFFFAOYSA-N 0 3 328.391 2.392 40 30 EEEBHN C[C@H](NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(C#N)cc1F ZINC000195557218 323513926 /nfs/dbraw/zinc/51/39/26/323513926.db2.gz RWWXNCDYLWRORM-LBPRGKRZSA-N 0 3 347.415 2.238 40 30 EEEBHN CCCN1CCCN(C(=O)C(C#N)CCc2ccccc2)CC1=O ZINC000252491444 464967148 /nfs/dbraw/zinc/96/71/48/464967148.db2.gz LMQUREQADHMDSB-QGZVFWFLSA-N 0 3 327.428 2.230 40 30 EEEBHN N#Cc1ccc([C@@H](O)CN2CCCN(c3cncc(F)c3)CC2)cc1 ZINC000241170981 464450363 /nfs/dbraw/zinc/45/03/63/464450363.db2.gz KDGOVHZNUHPEQH-IBGZPJMESA-N 0 3 340.402 2.338 40 30 EEEBHN N#CC1(C(=O)NCc2ccccc2CN2CCC[C@H]2CO)CCCC1 ZINC000097373197 534544127 /nfs/dbraw/zinc/54/41/27/534544127.db2.gz WIUVCUCBKQSREO-SFHVURJKSA-N 0 3 341.455 2.343 40 30 EEEBHN C=CCn1ncc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)c1C ZINC000012116992 211295275 /nfs/dbraw/zinc/29/52/75/211295275.db2.gz RTQCYFGSAGERHM-JJTKIYQPSA-N 0 3 341.459 2.126 40 30 EEEBHN C=CCN1CCN(C)C2(CCN(Cc3ccc(F)cc3)CC2)C1=O ZINC000096050060 463153479 /nfs/dbraw/zinc/15/34/79/463153479.db2.gz BBAREVFFWWQWBK-UHFFFAOYSA-N 0 3 331.435 2.120 40 30 EEEBHN C[C@H]1CN(C)CC[C@@H]1N(C)S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000096428224 463257762 /nfs/dbraw/zinc/25/77/62/463257762.db2.gz OOVKCGHONIAULK-FZMZJTMJSA-N 0 3 341.864 2.172 40 30 EEEBHN C[C@@H]1CN(C)CC[C@@H]1N(C)S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000096428223 463258304 /nfs/dbraw/zinc/25/83/04/463258304.db2.gz OOVKCGHONIAULK-RISCZKNCSA-N 0 3 341.864 2.172 40 30 EEEBHN N#CC1(C(=O)NCc2ccccc2CN2CCC[C@@H]2CO)CCCC1 ZINC000097373195 463355730 /nfs/dbraw/zinc/35/57/30/463355730.db2.gz WIUVCUCBKQSREO-GOSISDBHSA-N 0 3 341.455 2.343 40 30 EEEBHN C[C@@H]1CN(C)CC[C@H]1N(C)S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000245338794 243104275 /nfs/dbraw/zinc/10/42/75/243104275.db2.gz OOVKCGHONIAULK-BXUZGUMPSA-N 0 3 341.864 2.172 40 30 EEEBHN C=CCN1CCO[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]2C1 ZINC000096249636 463226460 /nfs/dbraw/zinc/22/64/60/463226460.db2.gz AMNABKLFVOVKAI-SJLPKXTDSA-N 0 3 347.434 2.244 40 30 EEEBHN CCN1CCN([C@H]2CCN(Cc3ccc(Cl)cc3C#N)C2)CC1 ZINC000187002134 529152788 /nfs/dbraw/zinc/15/27/88/529152788.db2.gz PLHPERYANFYORW-SFHVURJKSA-N 0 3 332.879 2.423 40 30 EEEBHN COc1ncccc1NC(=O)Nc1sc2c(c1C#N)CCNC2 ZINC000050076294 214044445 /nfs/dbraw/zinc/04/44/45/214044445.db2.gz FZPPSTHMSNHMPS-UHFFFAOYSA-N 0 3 329.385 2.313 40 30 EEEBHN CN1C(=O)NC2(CCN(Cc3ccccc3C(C)(C)C#N)CC2)C1=O ZINC000090005604 277016590 /nfs/dbraw/zinc/01/65/90/277016590.db2.gz XDOZTVMTXAMDGQ-UHFFFAOYSA-N 0 3 340.427 2.004 40 30 EEEBHN C#CCN1CCC(C(=O)N2CCN([C@@H](C)c3ccsc3)CC2)CC1 ZINC000184385174 464971596 /nfs/dbraw/zinc/97/15/96/464971596.db2.gz HPPXNFHNEZLPBX-INIZCTEOSA-N 0 3 345.512 2.299 40 30 EEEBHN C=C(C)CN1CCC(NC(=O)N2CC[C@H](C3CCOCC3)C2)CC1 ZINC000253400406 465002388 /nfs/dbraw/zinc/00/23/88/465002388.db2.gz DORBECDCDBCNAD-KRWDZBQOSA-N 0 3 335.492 2.485 40 30 EEEBHN C#CCN1CCC(C(=O)N[C@H]2CCC[C@H]2Oc2ccccc2)CC1 ZINC000079033098 463181668 /nfs/dbraw/zinc/18/16/68/463181668.db2.gz YWSROZCESXQPFZ-RBUKOAKNSA-N 0 3 326.440 2.448 40 30 EEEBHN CNC(=O)C(C#N)C(=O)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F ZINC000245289832 464470253 /nfs/dbraw/zinc/47/02/53/464470253.db2.gz FKOYWPBDZWXCPY-GARJFASQSA-N 0 3 326.274 2.144 40 30 EEEBHN C[C@@H](NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(C#N)cc1F ZINC000195557216 464075823 /nfs/dbraw/zinc/07/58/23/464075823.db2.gz RWWXNCDYLWRORM-GFCCVEGCSA-N 0 3 347.415 2.238 40 30 EEEBHN CCN1CCC(N(C)C(=O)CCC(=O)NC2(C#N)CCCCC2)CC1 ZINC000073225272 463595513 /nfs/dbraw/zinc/59/55/13/463595513.db2.gz ZJIPOTDALFMKJS-UHFFFAOYSA-N 0 3 348.491 2.052 40 30 EEEBHN Cc1nc(C)c(C#N)c(SCCCN2CCN(C(C)C)CC2)n1 ZINC000188290715 464245555 /nfs/dbraw/zinc/24/55/55/464245555.db2.gz SQVHZCVBQIKDDX-UHFFFAOYSA-N 0 3 333.505 2.473 40 30 EEEBHN C=CCOc1ccc(CNCCSc2nnnn2C)cc1OCC ZINC000008254471 519034586 /nfs/dbraw/zinc/03/45/86/519034586.db2.gz QTFBYDFHXZEIMZ-UHFFFAOYSA-N 0 3 349.460 2.056 40 30 EEEBHN CC[C@@]1(C)C[C@@]2(CCCN(CC#CCN3CCOCC3)C2)CCO1 ZINC000004764459 210273549 /nfs/dbraw/zinc/27/35/49/210273549.db2.gz QCWLWXCLQMWJSW-VQTJNVASSA-N 0 3 334.504 2.383 40 30 EEEBHN CC[C@@]1(C)C[C@]2(CCCN(CC#CCN3CCOCC3)C2)CCO1 ZINC000002289116 462591855 /nfs/dbraw/zinc/59/18/55/462591855.db2.gz QCWLWXCLQMWJSW-PMACEKPBSA-N 0 3 334.504 2.383 40 30 EEEBHN C=CCOC[C@H]1CNC(=O)[C@@H]2CCN(Cc3c(C)noc3C)CC[C@H]12 ZINC000107714978 463579754 /nfs/dbraw/zinc/57/97/54/463579754.db2.gz RFLDISOPNYYISM-BRWVUGGUSA-N 0 3 347.459 2.068 40 30 EEEBHN N#Cc1c(NC[C@@H](O)CN2CCc3ccccc3C2)nc2ccccn12 ZINC000097238130 219002885 /nfs/dbraw/zinc/00/28/85/219002885.db2.gz ZEIXWWBDYJLZHV-QGZVFWFLSA-N 0 3 347.422 2.037 40 30 EEEBHN C[C@@H](C1CC1)N(C)CC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000091534366 462886366 /nfs/dbraw/zinc/88/63/66/462886366.db2.gz KBGXCZZEGKPGQH-LPHOPBHVSA-N 0 3 340.471 2.126 40 30 EEEBHN Cn1cc(C(=O)NC2CC3(C2)CCN(Cc2cccc(C#N)c2)C3)cn1 ZINC000108528168 463609966 /nfs/dbraw/zinc/60/99/66/463609966.db2.gz FHWFLSFHYLDITF-UHFFFAOYSA-N 0 3 349.438 2.076 40 30 EEEBHN C[C@@H](CN1CCC[C@@H](C)C1)NS(=O)(=O)Cc1cccc(C#N)c1 ZINC000195574165 464080635 /nfs/dbraw/zinc/08/06/35/464080635.db2.gz SCXULBFIAFLYAI-CABCVRRESA-N 0 3 335.473 2.098 40 30 EEEBHN C[C@H](NCCNS(=O)(=O)c1ccccc1)c1cccc(C#N)c1 ZINC000096491486 463287200 /nfs/dbraw/zinc/28/72/00/463287200.db2.gz PGPFGMYJCRQNJG-AWEZNQCLSA-N 0 3 329.425 2.187 40 30 EEEBHN COc1cc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccc(C#N)c2)ncn1 ZINC000096184777 463195245 /nfs/dbraw/zinc/19/52/45/463195245.db2.gz IPAXUHLJLROGBL-SJORKVTESA-N 0 3 335.411 2.210 40 30 EEEBHN Cn1cc(-c2ncnc3c2CCN(Cc2cccc(C#N)c2)CC3)cn1 ZINC000096255196 463228645 /nfs/dbraw/zinc/22/86/45/463228645.db2.gz SMKWZEJWSGSYTP-UHFFFAOYSA-N 0 3 344.422 2.350 40 30 EEEBHN C=CCN1CCC(NC(=O)c2cccc(OCC(F)(F)F)n2)CC1 ZINC000096417012 463249498 /nfs/dbraw/zinc/24/94/98/463249498.db2.gz NYCSHZVRFOZHGL-UHFFFAOYSA-N 0 3 343.349 2.403 40 30 EEEBHN COCCN1CC[C@@]2(CCCN(Cc3ccc(C#N)cc3)CC2)C1=O ZINC000108535224 463611665 /nfs/dbraw/zinc/61/16/65/463611665.db2.gz IUWPGANWXVTIHL-FQEVSTJZSA-N 0 3 341.455 2.409 40 30 EEEBHN CN1CC[C@H](NC(=O)Nc2ccn(CCC#N)n2)[C@H]1c1ccccc1 ZINC000249027061 464830171 /nfs/dbraw/zinc/83/01/71/464830171.db2.gz LCHUWWUVQXOPHC-DOTOQJQBSA-N 0 3 338.415 2.364 40 30 EEEBHN CN(CC1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000096427920 218800612 /nfs/dbraw/zinc/80/06/12/218800612.db2.gz YHXWFOZBVVSCSC-UHFFFAOYSA-N 0 3 341.864 2.174 40 30 EEEBHN C#CCN1CCC(C(=O)N[C@H]2CCC[C@@H]2Oc2ccccc2)CC1 ZINC000079033088 463181918 /nfs/dbraw/zinc/18/19/18/463181918.db2.gz YWSROZCESXQPFZ-OALUTQOASA-N 0 3 326.440 2.448 40 30 EEEBHN COCCN1CCCC2(CCN(Cc3ccc(C#N)cc3)CC2)C1=O ZINC000108533762 463610999 /nfs/dbraw/zinc/61/09/99/463610999.db2.gz DXZUGDWTRNREQJ-UHFFFAOYSA-N 0 3 341.455 2.409 40 30 EEEBHN CCN(CC)[C@@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2CCCO[C@H]12 ZINC000248241754 464740254 /nfs/dbraw/zinc/74/02/54/464740254.db2.gz HITWNIJIOIPKIE-KURKYZTESA-N 0 3 327.428 2.272 40 30 EEEBHN Cc1nnc(SCCCN2CCN(C(C)C)CC2)c(C#N)c1C ZINC000191558060 239185089 /nfs/dbraw/zinc/18/50/89/239185089.db2.gz GUNQOWNGYYPNHG-UHFFFAOYSA-N 0 3 333.505 2.473 40 30 EEEBHN N#Cc1ccc([C@H](O)CN2CCCN(c3cncc(F)c3)CC2)cc1 ZINC000241170982 464450162 /nfs/dbraw/zinc/45/01/62/464450162.db2.gz KDGOVHZNUHPEQH-LJQANCHMSA-N 0 3 340.402 2.338 40 30 EEEBHN C=CCN1CCOCC2(CC(Cc3nc(N(C)C)ncc3F)C2)C1 ZINC000257270337 201192005 /nfs/dbraw/zinc/19/20/05/201192005.db2.gz MTUIWZMZNWADSX-UHFFFAOYSA-N 0 3 334.439 2.139 40 30 EEEBHN C#CCOc1cccc(C[N@H+]2[C@@H]3CC[C@H]2Cc2c(nc(C)[n-]c2=O)C3)c1 ZINC000019286374 212010655 /nfs/dbraw/zinc/01/06/55/212010655.db2.gz MACAEQPCSDDUPT-DLBZAZTESA-N 0 3 349.434 2.222 40 30 EEEBHN C#CCOc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2c(nc(C)[n-]c2=O)C3)c1 ZINC000019286374 212010659 /nfs/dbraw/zinc/01/06/59/212010659.db2.gz MACAEQPCSDDUPT-DLBZAZTESA-N 0 3 349.434 2.222 40 30 EEEBHN CN(CC(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1)C1CCC1 ZINC000096493077 463287869 /nfs/dbraw/zinc/28/78/69/463287869.db2.gz GLECPDHTIFRWSQ-GOSISDBHSA-N 0 3 344.434 2.019 40 30 EEEBHN C#CCOc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2nc(C)[n-]c(=O)c2C3)c1 ZINC000019286371 212010096 /nfs/dbraw/zinc/01/00/96/212010096.db2.gz MACAEQPCSDDUPT-SJORKVTESA-N 0 3 349.434 2.222 40 30 EEEBHN C#CCOc1cccc(C[N@H+]2[C@@H]3CC[C@H]2Cc2nc(C)[n-]c(=O)c2C3)c1 ZINC000019286371 212010098 /nfs/dbraw/zinc/01/00/98/212010098.db2.gz MACAEQPCSDDUPT-SJORKVTESA-N 0 3 349.434 2.222 40 30 EEEBHN CC[C@]1(C)C[C@]2(CCCN(CC#CCN3CCOCC3)C2)CCO1 ZINC000004764464 210274000 /nfs/dbraw/zinc/27/40/00/210274000.db2.gz QCWLWXCLQMWJSW-UXHICEINSA-N 0 3 334.504 2.383 40 30 EEEBHN CN1CC[C@@H](NC(=O)Nc2ccn(CCC#N)n2)[C@@H]1c1ccccc1 ZINC000189660925 290140875 /nfs/dbraw/zinc/14/08/75/290140875.db2.gz LCHUWWUVQXOPHC-WBVHZDCISA-N 0 3 338.415 2.364 40 30 EEEBHN N#Cc1cccc(CN2CCN3C[C@H](OCc4cccnc4)C[C@H]3C2)c1 ZINC000096183394 463196075 /nfs/dbraw/zinc/19/60/75/463196075.db2.gz KQMSRISUQMWCSK-LEWJYISDSA-N 0 3 348.450 2.429 40 30 EEEBHN C#CCN1CCC(C(=O)N2CCN([C@H](C)c3ccsc3)CC2)CC1 ZINC000184385190 464970788 /nfs/dbraw/zinc/97/07/88/464970788.db2.gz HPPXNFHNEZLPBX-MRXNPFEDSA-N 0 3 345.512 2.299 40 30 EEEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)=O)cc1 ZINC000008300627 462776750 /nfs/dbraw/zinc/77/67/50/462776750.db2.gz KRKGEQVUPUYJNG-QILLFSRXSA-N 0 3 325.412 2.354 40 30 biogenic,in-vitro EEEBHN N#Cc1cccc(C(=O)NCc2ccccc2CN2CCC[C@H]2CO)c1 ZINC000096500977 463292046 /nfs/dbraw/zinc/29/20/46/463292046.db2.gz PYJXEHDUOROMQH-FQEVSTJZSA-N 0 3 349.434 2.445 40 30 EEEBHN C=CCN1C[C@H]2CN(C(=O)[C@H]3CCCO3)CC[C@@]2(c2ccccc2)C1 ZINC000248170350 464736993 /nfs/dbraw/zinc/73/69/93/464736993.db2.gz RPRCGOWIULOATA-ZVDOUQERSA-N 0 3 340.467 2.454 40 30 EEEBHN C=CCN1C[C@@H]2CN(C(=O)[C@H]3CCCO3)CC[C@]2(c2ccccc2)C1 ZINC000096083267 463170488 /nfs/dbraw/zinc/17/04/88/463170488.db2.gz RPRCGOWIULOATA-SFHLNBCPSA-N 0 3 340.467 2.454 40 30 EEEBHN C[C@@H](CO)N1CCCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1 ZINC000241439854 464452231 /nfs/dbraw/zinc/45/22/31/464452231.db2.gz NMUJBVAZRYVNJM-LBPRGKRZSA-N 0 3 327.350 2.470 40 30 EEEBHN C[C@@H]1CN(C)CCN1CC1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000085468139 462549006 /nfs/dbraw/zinc/54/90/06/462549006.db2.gz DQFAYTKSXNXKAG-MRXNPFEDSA-N 0 3 340.471 2.046 40 30 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HXHKXKNFYSOLET-UHFFFAOYSA-N 0 3 334.254 2.251 40 30 EEEBHN CCN(CC)CC#C[C@H](C)OC(=O)c1cccc(-n2cncn2)c1 ZINC000096482981 463281567 /nfs/dbraw/zinc/28/15/67/463281567.db2.gz HEALUOONKAJBGO-HNNXBMFYSA-N 0 3 326.400 2.158 40 30 EEEBHN C=CCN1CCC2(CC1)C[C@H](NC(=O)COC)c1ccccc1O2 ZINC000096242778 275427669 /nfs/dbraw/zinc/42/76/69/275427669.db2.gz IRHDIVYFXBXYCJ-INIZCTEOSA-N 0 3 330.428 2.293 40 30 EEEBHN C=CCN1C[C@@H]2C[N@H+](Cc3cccc(C#N)c3)CCC[C@]2(C(=O)[O-])C1 ZINC000096064227 463162445 /nfs/dbraw/zinc/16/24/45/463162445.db2.gz OMCUTDDCGWDTKC-ICSRJNTNSA-N 0 3 339.439 2.343 40 30 EEEBHN C=CCN1C[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)CCC[C@]2(C(=O)[O-])C1 ZINC000096064227 463162452 /nfs/dbraw/zinc/16/24/52/463162452.db2.gz OMCUTDDCGWDTKC-ICSRJNTNSA-N 0 3 339.439 2.343 40 30 EEEBHN C=C(C)CN1CCC(NC(=O)NCc2ccc([S@](C)=O)cc2)CC1 ZINC000096456712 526592962 /nfs/dbraw/zinc/59/29/62/526592962.db2.gz AZXCGJYDWGODIC-XMMPIXPASA-N 0 3 349.500 2.264 40 30 EEEBHN N#CC1C(=S)NC(N)=C(C(=O)Nc2ccccc2)C12CCCC2 ZINC000102413733 463387984 /nfs/dbraw/zinc/38/79/84/463387984.db2.gz TXHCFLNTELVMNG-LBPRGKRZSA-N 0 3 326.425 2.426 40 30 EEEBHN C[C@H](CN1CCC[C@@H](C)C1)NS(=O)(=O)Cc1cccc(C#N)c1 ZINC000189146110 464444546 /nfs/dbraw/zinc/44/45/46/464444546.db2.gz SCXULBFIAFLYAI-HUUCEWRRSA-N 0 3 335.473 2.098 40 30 EEEBHN C#CCNC(=O)C[C@@H]1CC[N@@H+](Cc2ccc(OC)cc2[O-])C[C@@H]1CC ZINC000008300198 518277283 /nfs/dbraw/zinc/27/72/83/518277283.db2.gz UWGRJOXZUCJEEB-HOTGVXAUSA-N 0 3 344.455 2.388 40 30 biogenic,in-vitro EEEBHN C#CCNC(=O)C[C@@H]1CC[N@H+](Cc2ccc(OC)cc2[O-])C[C@@H]1CC ZINC000008300198 518277292 /nfs/dbraw/zinc/27/72/92/518277292.db2.gz UWGRJOXZUCJEEB-HOTGVXAUSA-N 0 3 344.455 2.388 40 30 biogenic,in-vitro EEEBHN CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1sc(-c2ncn[n-]2)nc1C ZINC000096482974 463281050 /nfs/dbraw/zinc/28/10/50/463281050.db2.gz WFSIMMIRKULXRL-LLVKDONJSA-N 0 3 347.444 2.127 40 30 EEEBHN CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1sc(-c2nc[n-]n2)nc1C ZINC000096482974 463281054 /nfs/dbraw/zinc/28/10/54/463281054.db2.gz WFSIMMIRKULXRL-LLVKDONJSA-N 0 3 347.444 2.127 40 30 EEEBHN CN1CCCC(C)(C)[C@@H]1CNC(=O)NCc1nccn1C(F)F ZINC000331311459 466027560 /nfs/dbraw/zinc/02/75/60/466027560.db2.gz GWPSRFUJZJTFDI-NSHDSACASA-N 0 3 329.395 2.402 40 30 EEEBHN C#CCN1CCC(C(=O)N[C@H](C)c2cccc(-n3cccn3)c2)CC1 ZINC000074035697 462545287 /nfs/dbraw/zinc/54/52/87/462545287.db2.gz GCLNSKVPSFRRCU-MRXNPFEDSA-N 0 3 336.439 2.395 40 30 EEEBHN N#Cc1ccc2nc(CO[C@H]3CN(C4CCOCC4)C[C@H]3F)[nH]c2c1 ZINC000096112288 463180144 /nfs/dbraw/zinc/18/01/44/463180144.db2.gz ANHAAGFWRVPBII-PBHICJAKSA-N 0 3 344.390 2.152 40 30 biogenic,in-vitro EEEBHN CN(C[C@]1(O)CCN(Cc2ccccc2)C1)C(=O)C#Cc1ccccc1 ZINC000188087904 464196651 /nfs/dbraw/zinc/19/66/51/464196651.db2.gz SZKIXHZJJBDAFG-JOCHJYFZSA-N 0 3 348.446 2.134 40 30 EEEBHN C[C@@H](NC(=O)c1csc(-c2cnn(C)c2)n1)C1=CCN(C)CC1 ZINC000329523185 465362127 /nfs/dbraw/zinc/36/21/27/465362127.db2.gz RMIMXQJXPKGMKK-LLVKDONJSA-N 0 3 331.445 2.499 40 30 EEEBHN CCOC(=O)c1sc(N2CCNCC2)nc1-c1ccc(C#N)cc1 ZINC000021986859 212268756 /nfs/dbraw/zinc/26/87/56/212268756.db2.gz VHSZJNHEUIPKHF-UHFFFAOYSA-N 0 3 342.424 2.268 40 30 EEEBHN N#Cc1ccc(CNC[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1 ZINC000078553715 303191120 /nfs/dbraw/zinc/19/11/20/303191120.db2.gz OPHLZNFFCOSBTP-FQEVSTJZSA-N 0 3 349.434 2.290 40 30 EEEBHN C[C@H](NC(=O)c1csc(-c2cnn(C)c2)n1)C1=CCN(C)CC1 ZINC000329523187 465362299 /nfs/dbraw/zinc/36/22/99/465362299.db2.gz RMIMXQJXPKGMKK-NSHDSACASA-N 0 3 331.445 2.499 40 30 EEEBHN Cc1ccsc1CNC(=O)Nc1ccn(C2CCN(C)CC2)n1 ZINC000330206363 465568599 /nfs/dbraw/zinc/56/85/99/465568599.db2.gz FAVIKJWTILIRGQ-UHFFFAOYSA-N 0 3 333.461 3.046 40 30 EEEBHN N#Cc1ccc(CNCCC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000133723946 539429782 /nfs/dbraw/zinc/42/97/82/539429782.db2.gz KEFLEVMEVFCIKJ-UHFFFAOYSA-N 0 3 348.450 2.387 40 30 EEEBHN N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(Cc4ccncc4)C3)C2)n1 ZINC000096047687 463151370 /nfs/dbraw/zinc/15/13/70/463151370.db2.gz UTBCJBAQCXVQNV-HKUYNNGSSA-N 0 3 335.411 2.194 40 30 EEEBHN C=CCN1C[C@H]2CN(C(=O)[C@H]3CCCO3)CC[C@]2(c2ccccc2)C1 ZINC000096083268 463170762 /nfs/dbraw/zinc/17/07/62/463170762.db2.gz RPRCGOWIULOATA-QKNQBKEWSA-N 0 3 340.467 2.454 40 30 EEEBHN