smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(C)[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000004531868 181120078 /nfs/dbraw/zinc/12/00/78/181120078.db2.gz BIWJWEQURXAMJO-UHFFFAOYSA-N 1 0 309.216 4.035 10 30 DIEERO CC[NH+](CC)Cc1cccc(CNc2cc(C)nc(C)c2C#N)c1 ZINC000301790395 336330063 /nfs/dbraw/zinc/33/00/63/336330063.db2.gz QIZLDCHLJNBQEB-UHFFFAOYSA-N 1 0 322.456 4.024 10 30 DIEERO C[C@@H]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1cccc(C#N)c1 ZINC000181681061 337183696 /nfs/dbraw/zinc/18/36/96/337183696.db2.gz HDWNSUMKBGVTQV-IERDGZPVSA-N 1 0 313.404 4.393 10 30 DIEERO C[C@H]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1cccc(C#N)c1 ZINC000181681044 337183742 /nfs/dbraw/zinc/18/37/42/337183742.db2.gz HDWNSUMKBGVTQV-KKSFZXQISA-N 1 0 313.404 4.393 10 30 DIEERO CC[C@@H](C)[C@@](C#N)(CC[NH+](C(C)C)C(C)C)c1ccccn1 ZINC000584628424 337376285 /nfs/dbraw/zinc/37/62/85/337376285.db2.gz FVTBCGMNMSEMLW-MJGOQNOKSA-N 1 0 301.478 4.398 10 30 DIEERO CC(C)C[C@](C#N)(CC[NH+](C(C)C)C(C)C)c1cccnc1 ZINC000584633386 337377503 /nfs/dbraw/zinc/37/75/03/337377503.db2.gz JNKKBCDJTVEHCC-IBGZPJMESA-N 1 0 301.478 4.398 10 30 DIEERO CC[C@H](C)c1ccc(NC(=[NH2+])NCc2ccc(C#N)s2)cc1 ZINC000263083132 337624049 /nfs/dbraw/zinc/62/40/49/337624049.db2.gz HYYBGSURLRJEFQ-LBPRGKRZSA-N 1 0 312.442 4.060 10 30 DIEERO N#C[C@@H]1CCC[C@@H]([NH2+][C@@H]2CC3(CCCC3)Oc3ccccc32)C1 ZINC000248803077 341387172 /nfs/dbraw/zinc/38/71/72/341387172.db2.gz JVSPCGDTUXFTRO-JFIYKMOQSA-N 1 0 310.441 4.495 10 30 DIEERO C[C@H](C(=O)Nc1ccc(C(C)(C)C)cc1)[N+](C)(C)C1CCCC1 ZINC000024156339 717113413 /nfs/dbraw/zinc/11/34/13/717113413.db2.gz PTHJUJHAWIZDLF-OAHLLOKOSA-O 1 0 317.497 4.330 10 30 DIEERO CCc1cccc(CC)c1NC(=O)[C@H](C)[N+](C)(C)C1CCCC1 ZINC000029415285 717118897 /nfs/dbraw/zinc/11/88/97/717118897.db2.gz QMUCBQVBOPWKBO-HNNXBMFYSA-O 1 0 317.497 4.157 10 30 DIEERO COc1ccc([C@H]2C[C@H](C)[N@H+](CC(C)(C)CCC#N)C2)cc1 ZINC000093564494 1047547624 /nfs/dbraw/zinc/54/76/24/1047547624.db2.gz BRPHYJWOONWKRS-RDJZCZTQSA-N 1 0 300.446 4.203 10 30 DIEERO C[C@@H](C#N)Oc1ccc(C[N@H+]2CC=C(c3cccs3)CC2)cc1 ZINC000093533747 1047548339 /nfs/dbraw/zinc/54/83/39/1047548339.db2.gz MRMBAGBBXALQTK-HNNXBMFYSA-N 1 0 324.449 4.328 10 30 DIEERO Cc1ccc([N+](C)=NC=C2N(C)c3ccccc3C2(C)C)cc1 ZINC000006070890 181310708 /nfs/dbraw/zinc/31/07/08/181310708.db2.gz DMAKVGLLTBTPRM-UHFFFAOYSA-N 1 0 306.433 4.123 10 30 DIEERO C#Cc1cccc(C#C[C@H](C2CCCCC2)[NH+]2CCCCC2)c1 ZINC000098178618 193791353 /nfs/dbraw/zinc/79/13/53/193791353.db2.gz FOLSNLACSBCOEO-JOCHJYFZSA-N 1 0 305.465 4.454 10 30 DIEERO CC(C)C(=[NH2+])Nc1ccc(Br)cc1C(F)(F)F ZINC000062990944 184264740 /nfs/dbraw/zinc/26/47/40/184264740.db2.gz AOFGZYQNIMYEFX-UHFFFAOYSA-N 1 0 309.129 4.113 10 30 DIEERO C[C@H](C1CC1)[NH+](Cc1cccc(C#N)c1)Cc1cccc(C#N)c1 ZINC000047550765 331583719 /nfs/dbraw/zinc/58/37/19/331583719.db2.gz OVOPQHXKNCVDQS-MRXNPFEDSA-N 1 0 315.420 4.231 10 30 DIEERO CC1(C)CO[C@@H](c2ccccc2Cl)CN1CCCCC#N ZINC000111308640 332303894 /nfs/dbraw/zinc/30/38/94/332303894.db2.gz AKVWHYWAHKUSRJ-MRXNPFEDSA-N 1 0 306.837 4.186 10 30 DIEERO CC(C)(C#N)CCC[N@@H+]1C[C@H](c2ccccc2)OCC1(C)C ZINC000174843872 333091606 /nfs/dbraw/zinc/09/16/06/333091606.db2.gz ZMSWUPSZSOZIDT-QGZVFWFLSA-N 1 0 300.446 4.168 10 30 DIEERO C=CCOc1ccc(C[NH2+][C@@H](C)c2ccc(C)o2)cc1OC ZINC000072672165 334885587 /nfs/dbraw/zinc/88/55/87/334885587.db2.gz YTDLWHGLZKFQPA-AWEZNQCLSA-N 1 0 301.386 4.012 10 30 DIEERO COc1ccc([C@H]2C[C@@H](C)[N@H+](CCCC(C)(C)C#N)C2)cc1 ZINC000174869510 337145127 /nfs/dbraw/zinc/14/51/27/337145127.db2.gz UDWQYZZEPLWSNX-WBVHZDCISA-N 1 0 300.446 4.203 10 30 DIEERO CC[C@H](C)[C@](C#N)(CC[NH+](C(C)C)C(C)C)c1ccccn1 ZINC000584628425 337376381 /nfs/dbraw/zinc/37/63/81/337376381.db2.gz FVTBCGMNMSEMLW-PKOBYXMFSA-N 1 0 301.478 4.398 10 30 DIEERO CC(C)C[C@@](C#N)(CC[NH+](C(C)C)C(C)C)c1cccnc1 ZINC000584633387 337377474 /nfs/dbraw/zinc/37/74/74/337377474.db2.gz JNKKBCDJTVEHCC-LJQANCHMSA-N 1 0 301.478 4.398 10 30 DIEERO COc1ccc(C#N)cc1C[NH2+][C@@H](C)c1cccc(Cl)c1 ZINC000130257746 341010017 /nfs/dbraw/zinc/01/00/17/341010017.db2.gz CKEXRUMBBUAHEY-LBPRGKRZSA-N 1 0 300.789 4.071 10 30 DIEERO C=CCC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1cccc(F)c1 ZINC000036104310 518718255 /nfs/dbraw/zinc/71/82/55/518718255.db2.gz MNQHFBXTFZRKBB-HXUWFJFHSA-N 1 0 313.416 4.155 10 30 DIEERO C=CC[NH2+]Cc1ccc(OCc2ccc(C)cc2)c(OCC)c1 ZINC000020874342 518953387 /nfs/dbraw/zinc/95/33/87/518953387.db2.gz NVUZDHTWHYAIFS-UHFFFAOYSA-N 1 0 311.425 4.248 10 30 DIEERO CCc1csc([C@H]2CCC[N@H+](Cc3ccc(C#N)s3)C2)n1 ZINC000127904897 522115825 /nfs/dbraw/zinc/11/58/25/522115825.db2.gz VNAHMEDJTBBETP-LBPRGKRZSA-N 1 0 317.483 4.018 10 30 DIEERO C[N+](C)(CC(=O)Nc1ccccc1-c1ccccc1)C1CCCC1 ZINC000007760255 717105868 /nfs/dbraw/zinc/10/58/68/717105868.db2.gz YRQQYMVQILUNLW-UHFFFAOYSA-O 1 0 323.460 4.311 10 30 DIEERO CCCCc1ccc(NC(=O)[C@H](C)[N+](C)(C)C2CCCC2)cc1 ZINC000029415245 717118795 /nfs/dbraw/zinc/11/87/95/717118795.db2.gz UJWMKZATLVBZMT-INIZCTEOSA-O 1 0 317.497 4.375 10 30 DIEERO CCCCc1ccc(NC(=O)[C@@H](C)[N+](C)(C)C2CCCC2)cc1 ZINC000029415243 717118984 /nfs/dbraw/zinc/11/89/84/717118984.db2.gz UJWMKZATLVBZMT-MRXNPFEDSA-O 1 0 317.497 4.375 10 30 DIEERO CC[N+](/C=C\C(=O)c1cccc(Br)c1)(CC)CC ZINC000033374211 717120987 /nfs/dbraw/zinc/12/09/87/717120987.db2.gz DGVIZAQMBYCGKG-KHPPLWFESA-N 1 0 311.243 4.022 10 30 DIEERO C[C@@H]([NH2+]C1CCN(c2cccs2)CC1)c1ccc(C#N)s1 ZINC000135078897 1037369662 /nfs/dbraw/zinc/36/96/62/1037369662.db2.gz YMWPGBHCJJZHMX-GFCCVEGCSA-N 1 0 317.483 4.001 10 30 DIEERO N#Cc1ccc(-c2ccc(OCCC[NH+]3CCCC3)cc2)cc1 ZINC000013488962 181855245 /nfs/dbraw/zinc/85/52/45/181855245.db2.gz GZAZQKHMIYBBFL-UHFFFAOYSA-N 1 0 306.409 4.090 10 30 DIEERO C=CC[NH2+]C[C@@H](C)Oc1ccc2ccccc2c1Br ZINC000053587879 183907181 /nfs/dbraw/zinc/90/71/81/183907181.db2.gz HKCYRIMNGPIFSQ-GFCCVEGCSA-N 1 0 320.230 4.145 10 30 DIEERO C=C[C@H](C)Oc1ccc(Br)cc1C[NH2+]C(C)(C)C ZINC000062729931 184250852 /nfs/dbraw/zinc/25/08/52/184250852.db2.gz LFLWQVDSLZRBOZ-NSHDSACASA-N 1 0 312.251 4.291 10 30 DIEERO C[C@H]([NH2+]Cc1cc(C#N)cs1)c1cccc(Br)c1 ZINC000093492240 335652803 /nfs/dbraw/zinc/65/28/03/335652803.db2.gz ISMHGBXBFAUVBX-JTQLQIEISA-N 1 0 321.243 4.233 10 30 DIEERO C[C@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1ccc(C#N)cc1 ZINC000181680908 337183655 /nfs/dbraw/zinc/18/36/55/337183655.db2.gz MOHJSYINXMNFBP-HRAATJIYSA-N 1 0 313.404 4.393 10 30 DIEERO C[C@@H]([NH2+][C@@H](C)c1ccccc1-n1cccn1)c1ccc(C#N)s1 ZINC000181897516 337185085 /nfs/dbraw/zinc/18/50/85/337185085.db2.gz WNDHSNJZPWCLDE-UONOGXRCSA-N 1 0 322.437 4.217 10 30 DIEERO CC[NH+](CC)CC#C[C@@H](C)Nc1ccnc2cc(Cl)ccc21 ZINC000584627088 337376105 /nfs/dbraw/zinc/37/61/05/337376105.db2.gz KECMSGGOEJBTJD-CQSZACIVSA-N 1 0 315.848 4.034 10 30 DIEERO CC[C@@H](C)c1ccc(NC(=[NH2+])NCc2ccc(C#N)s2)cc1 ZINC000263083131 337624083 /nfs/dbraw/zinc/62/40/83/337624083.db2.gz HYYBGSURLRJEFQ-GFCCVEGCSA-N 1 0 312.442 4.060 10 30 DIEERO CC(C)(CCC#N)C[NH+]1CCC(Nc2ccccc2F)CC1 ZINC000093608011 337919144 /nfs/dbraw/zinc/91/91/44/337919144.db2.gz WFIJBPGAUXUFAJ-UHFFFAOYSA-N 1 0 303.425 4.032 10 30 DIEERO CC(C)(C)c1ccc([N+](=O)C[C@@H]2Cc3ccccc3C2=O)cc1 ZINC000198755587 563924756 /nfs/dbraw/zinc/92/47/56/563924756.db2.gz PQXDTMGFACOCCH-MNAFEPAFSA-N 1 0 307.393 4.252 10 30 DIEERO CCCCCCCOc1ccc(CC[C@]([NH3+])(CO)CCC)cc1 ZINC000042765245 183306131 /nfs/dbraw/zinc/30/61/31/183306131.db2.gz DLKBNXBHDBBGAQ-FQEVSTJZSA-N 1 0 321.505 4.458 10 30 DIEERO CC[C@H]([NH2+][C@H]1CCC[C@@H]1C#N)c1ccc(Br)cc1 ZINC000061891001 184192882 /nfs/dbraw/zinc/19/28/82/184192882.db2.gz IOQYMAZNKUWZQA-SNPRPXQTSA-N 1 0 307.235 4.182 10 30 DIEERO C=C(C)COc1c(Br)cccc1C[NH2+]C(C)(C)C ZINC000062733524 184251202 /nfs/dbraw/zinc/25/12/02/184251202.db2.gz NSJYZDUTZDBPIK-UHFFFAOYSA-N 1 0 312.251 4.292 10 30 DIEERO CC(C)COc1ccc([C@H](C)[NH2+]CCCSCC#N)cc1 ZINC000181408683 333169429 /nfs/dbraw/zinc/16/94/29/333169429.db2.gz YUPNCVMBEIRWDT-HNNXBMFYSA-N 1 0 306.475 4.019 10 30 DIEERO CC(C)(C#N)CCC[NH+]1CCC(Nc2ccccc2F)CC1 ZINC000174875534 337145073 /nfs/dbraw/zinc/14/50/73/337145073.db2.gz HBJJKEOQMBDWHU-UHFFFAOYSA-N 1 0 303.425 4.032 10 30 DIEERO C[C@H]([NH2+][C@@H](C)c1ccccc1-n1cccn1)c1ccc(C#N)s1 ZINC000181897479 337185164 /nfs/dbraw/zinc/18/51/64/337185164.db2.gz WNDHSNJZPWCLDE-KBPBESRZSA-N 1 0 322.437 4.217 10 30 DIEERO Cc1nc([C@@H]2CCCN2CC#Cc2cccc(Cl)c2)cs1 ZINC000189849686 337283013 /nfs/dbraw/zinc/28/30/13/337283013.db2.gz NQNQACIJIBYZSL-KRWDZBQOSA-N 1 0 316.857 4.294 10 30 DIEERO N#C[C@@H]1CCC[C@H]([NH2+][C@H]2CC3(CCCC3)Oc3ccccc32)C1 ZINC000248803091 341387212 /nfs/dbraw/zinc/38/72/12/341387212.db2.gz JVSPCGDTUXFTRO-RYRKJORJSA-N 1 0 310.441 4.495 10 30 DIEERO Cc1csc([C@@H]2CCC[N@@H+]([C@H](C)c3cccc(C#N)c3)C2)n1 ZINC000249262647 341395587 /nfs/dbraw/zinc/39/55/87/341395587.db2.gz IAGFYEGNPMWEIM-RHSMWYFYSA-N 1 0 311.454 4.264 10 30 DIEERO Cc1ccc(C(=O)/C=C\[n+]2cccc(Cc3ccccc3)c2)cc1 ZINC000033374000 526015319 /nfs/dbraw/zinc/01/53/19/526015319.db2.gz RJVLUMGDJMKACA-SQFISAMPSA-N 1 0 314.408 4.227 10 30 DIEERO CC[C@H](C)c1ccc(NC(=O)C[N+](C)(C)C2CCCC2)cc1 ZINC000007760735 717106213 /nfs/dbraw/zinc/10/62/13/717106213.db2.gz WTQNULXEVJOYOB-HNNXBMFYSA-O 1 0 303.470 4.158 10 30 DIEERO C[NH+](C)CCCCNC(=O)c1cccc2cc3ccccc3nc21 ZINC000064553435 184299518 /nfs/dbraw/zinc/29/95/18/184299518.db2.gz XNPDBHPDWFZJDS-UHFFFAOYSA-N 1 0 321.424 4.034 10 30 DIEERO CC(C)c1csc([C@@H]2CCC[N@H+](CCCSCC#N)C2)n1 ZINC000173899712 333079597 /nfs/dbraw/zinc/07/95/97/333079597.db2.gz BCMIZBCCSWYTDX-CQSZACIVSA-N 1 0 323.531 4.093 10 30 DIEERO Cc1csc(C2CC[NH+]([C@@H](C)c3ccc(C#N)cc3)CC2)n1 ZINC000118395737 336867361 /nfs/dbraw/zinc/86/73/61/336867361.db2.gz NKNWDDWELUJFIE-AWEZNQCLSA-N 1 0 311.454 4.264 10 30 DIEERO COc1ccc([C@H]2C[C@H](C)[N@H+](CCCC(C)(C)C#N)C2)cc1 ZINC000174869521 337145110 /nfs/dbraw/zinc/14/51/10/337145110.db2.gz UDWQYZZEPLWSNX-RDJZCZTQSA-N 1 0 300.446 4.203 10 30 DIEERO CC[C@H](C)[C@@](C#N)(CC[NH+](C(C)C)C(C)C)c1ccccn1 ZINC000584628421 337376347 /nfs/dbraw/zinc/37/63/47/337376347.db2.gz FVTBCGMNMSEMLW-HKUYNNGSSA-N 1 0 301.478 4.398 10 30 DIEERO C[C@H]([NH2+][C@H]1CCC[C@@H](C#N)C1)c1cccc(Br)c1 ZINC000248706437 341384689 /nfs/dbraw/zinc/38/46/89/341384689.db2.gz AVRIHLAHBWDBMK-ZOWXZIJZSA-N 1 0 307.235 4.182 10 30 DIEERO C=CC[NH2+]CC[C@H]1CCC(=O)N1[C@@H](C)c1cccc2ccccc21 ZINC000299768189 563465145 /nfs/dbraw/zinc/46/51/45/563465145.db2.gz KAIJVGXGLWZYOL-FUHWJXTLSA-N 1 0 322.452 4.058 10 30 DIEERO C[C@@H](C(=O)Nc1ccc2ccccc2c1)[N+](C)(C)C1CCCC1 ZINC000024156422 717113553 /nfs/dbraw/zinc/11/35/53/717113553.db2.gz HVBXXZHRPXSWMQ-HNNXBMFYSA-O 1 0 311.449 4.186 10 30 DIEERO CCC[N+](/C=C\C(=O)c1ccc(OC)cc1)(CCC)CCC ZINC000033373989 717121097 /nfs/dbraw/zinc/12/10/97/717121097.db2.gz AYFJVQSDJPGMMF-VBKFSLOCSA-N 1 0 304.454 4.438 10 30 DIEERO CN/C(=[NH+]\C)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000029406423 182564318 /nfs/dbraw/zinc/56/43/18/182564318.db2.gz OCKDHJVFHZSOEY-UHFFFAOYSA-N 1 0 307.224 4.373 10 30 DIEERO CC[NH+](CC)CC#C[C@H](C)Nc1ccnc2cc(Cl)ccc21 ZINC000584627078 337376075 /nfs/dbraw/zinc/37/60/75/337376075.db2.gz KECMSGGOEJBTJD-AWEZNQCLSA-N 1 0 315.848 4.034 10 30 DIEERO C=CCc1cc(OCCCC)ccc1OCCC[NH2+]C(C)C ZINC000013743795 560220264 /nfs/dbraw/zinc/22/02/64/560220264.db2.gz BLGFFZRIKMFSOM-UHFFFAOYSA-N 1 0 305.462 4.361 10 30 in-vitro DIEERO CC(C)(CCC#N)C[N@@H+]1CCC[C@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000246839132 1046817689 /nfs/dbraw/zinc/81/76/89/1046817689.db2.gz RVUVOXOICUMHSP-ZWKOTPCHSA-N 1 0 318.436 4.044 10 30 DIEERO CC(C)(CCC#N)C[N@@H+]1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000246839100 1046818654 /nfs/dbraw/zinc/81/86/54/1046818654.db2.gz RVUVOXOICUMHSP-QZTJIDSGSA-N 1 0 318.436 4.044 10 30 DIEERO C[C@H](C#N)Oc1ccc(C[N@H+]2CC=C(c3cccs3)CC2)cc1 ZINC000093533748 1047548262 /nfs/dbraw/zinc/54/82/62/1047548262.db2.gz MRMBAGBBXALQTK-OAHLLOKOSA-N 1 0 324.449 4.328 10 30 DIEERO O=C(C[n+]1cccc(-c2ccccc2)c1)c1ccc(Cl)cc1 ZINC000007761217 181493665 /nfs/dbraw/zinc/49/36/65/181493665.db2.gz YWJDCZDIBORCKG-UHFFFAOYSA-N 1 0 308.788 4.177 10 30 DIEERO C=C[C@@]1(C)C[C@@H](C=C(C)C)[NH2+][C@H]1C(=O)c1c[nH]c2ccccc21 ZINC000056871291 184020590 /nfs/dbraw/zinc/02/05/90/184020590.db2.gz ZSWYXBSEVUNDFU-UAOJZALGSA-N 1 0 308.425 4.240 10 30 in-vitro DIEERO CC1(C)CO[C@H](c2ccccc2Cl)CN1CCCCC#N ZINC000111308638 332303899 /nfs/dbraw/zinc/30/38/99/332303899.db2.gz AKVWHYWAHKUSRJ-INIZCTEOSA-N 1 0 306.837 4.186 10 30 DIEERO CC(C)c1csc([C@H]2CCC[N@H+](CCCSCC#N)C2)n1 ZINC000173899725 333079576 /nfs/dbraw/zinc/07/95/76/333079576.db2.gz BCMIZBCCSWYTDX-AWEZNQCLSA-N 1 0 323.531 4.093 10 30 DIEERO COc1ccc([C@@H]2C[C@@H](C)[N@H+](CCCC(C)(C)C#N)C2)cc1 ZINC000174869532 337145140 /nfs/dbraw/zinc/14/51/40/337145140.db2.gz UDWQYZZEPLWSNX-NVXWUHKLSA-N 1 0 300.446 4.203 10 30 DIEERO C[C@@H]([NH2+][C@H](C)c1ccccc1-n1cccn1)c1ccc(C#N)s1 ZINC000181897536 337185173 /nfs/dbraw/zinc/18/51/73/337185173.db2.gz WNDHSNJZPWCLDE-ZIAGYGMSSA-N 1 0 322.437 4.217 10 30 DIEERO CCC[NH+](CCC)CC[C@](C#N)(CC(C)C)c1ccccn1 ZINC000584628828 337376503 /nfs/dbraw/zinc/37/65/03/337376503.db2.gz UCTRJPRFHIKFOQ-LJQANCHMSA-N 1 0 301.478 4.401 10 30 DIEERO C[C@H]([NH2+][C@@H]1CCC[C@@H](C#N)C1)c1cccc(Br)c1 ZINC000248706436 341384680 /nfs/dbraw/zinc/38/46/80/341384680.db2.gz AVRIHLAHBWDBMK-YWPYICTPSA-N 1 0 307.235 4.182 10 30 DIEERO N#C[C@@H]1CCC[C@@H]([NH2+][C@H]2CC3(CCCC3)Oc3ccccc32)C1 ZINC000248803084 341387202 /nfs/dbraw/zinc/38/72/02/341387202.db2.gz JVSPCGDTUXFTRO-NUJGCVRESA-N 1 0 310.441 4.495 10 30 DIEERO CCC(CC)(CCC#N)C[NH2+][C@@H](CN1CCCC1)C(C)(C)C ZINC000032540530 521405022 /nfs/dbraw/zinc/40/50/22/521405022.db2.gz SWHZHWNERXQCBR-KRWDZBQOSA-N 1 0 307.526 4.197 10 30 DIEERO C=CC[C@@H]1CC=C[C@@H](c2ccccc2)[N@@H+]1Cc1ccc(CO)o1 ZINC000055182831 563816115 /nfs/dbraw/zinc/81/61/15/563816115.db2.gz FFSVQHIUUKEBBD-XLIONFOSSA-N 1 0 309.409 4.220 10 30 DIEERO C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)[N+](C)(C)C1CCCC1 ZINC000024156335 717113591 /nfs/dbraw/zinc/11/35/91/717113591.db2.gz PTHJUJHAWIZDLF-HNNXBMFYSA-O 1 0 317.497 4.330 10 30 DIEERO C[C@H](C(=O)Nc1ccccc1C(C)(C)C)[N+](C)(C)C1CCCC1 ZINC000029415257 717119037 /nfs/dbraw/zinc/11/90/37/717119037.db2.gz YDCBUOVLLIPYIM-OAHLLOKOSA-O 1 0 317.497 4.330 10 30 DIEERO CC(C)C[C@](C#N)(CC[NH+](C(C)C)C(C)C)c1ccccn1 ZINC000038634530 183004922 /nfs/dbraw/zinc/00/49/22/183004922.db2.gz PKPIMMSNMGWNHK-IBGZPJMESA-N 1 0 301.478 4.398 10 30 DIEERO C=C[C@@H](C)Oc1ccc(Br)cc1C[NH2+]C(C)(C)C ZINC000062729932 184250743 /nfs/dbraw/zinc/25/07/43/184250743.db2.gz LFLWQVDSLZRBOZ-LLVKDONJSA-N 1 0 312.251 4.291 10 30 DIEERO CC(C)(C#N)CCC[N@@H+]1C[C@@H](c2ccccc2)OCC1(C)C ZINC000174843861 333091572 /nfs/dbraw/zinc/09/15/72/333091572.db2.gz ZMSWUPSZSOZIDT-KRWDZBQOSA-N 1 0 300.446 4.168 10 30 DIEERO COc1ccc([C@@H]2C[C@H](C)[N@H+](CCCC(C)(C)C#N)C2)cc1 ZINC000174869541 337145040 /nfs/dbraw/zinc/14/50/40/337145040.db2.gz UDWQYZZEPLWSNX-DOTOQJQBSA-N 1 0 300.446 4.203 10 30 DIEERO CCCCCCCCCC[N@@H+]1CCC[C@@H](C(=O)N2CCCC2)C1 ZINC000584605304 337371424 /nfs/dbraw/zinc/37/14/24/337371424.db2.gz JNIYGTYOJQWQNB-LJQANCHMSA-N 1 0 322.537 4.462 10 30 DIEERO CC[C@@H](C)c1ccc(NC(=[NH2+])NCc2ccc3cc[nH]c3n2)cc1 ZINC000262366340 337617867 /nfs/dbraw/zinc/61/78/67/337617867.db2.gz KKSNOMLFEYEBFG-CYBMUJFWSA-N 1 0 321.428 4.003 10 30 DIEERO CC[C@H]([NH2+][C@H]1CCC[C@H]1C#N)c1ccc(Br)cc1 ZINC000251065086 341412445 /nfs/dbraw/zinc/41/24/45/341412445.db2.gz IOQYMAZNKUWZQA-QEJZJMRPSA-N 1 0 307.235 4.182 10 30 DIEERO CC(C)c1ccccc1NC(=O)[C@H](C)[N+](C)(C)C1CCCC1 ZINC000015457890 717112374 /nfs/dbraw/zinc/11/23/74/717112374.db2.gz BBSQHBVFRLWNEX-HNNXBMFYSA-O 1 0 303.470 4.156 10 30 DIEERO COc1ccc(C=NNc2cc(C)[nH+]c3ccc(OC)cc23)cc1 ZINC000005930659 181297200 /nfs/dbraw/zinc/29/72/00/181297200.db2.gz KGKXFARQOQGWSG-UDWIEESQSA-N 1 0 321.380 4.006 10 30 DIEERO C[N@H+](CC#CCCC1SCCCS1)Cc1ccccc1 ZINC000013821693 181902078 /nfs/dbraw/zinc/90/20/78/181902078.db2.gz HFCUREWURDHJFQ-UHFFFAOYSA-N 1 0 305.512 4.098 10 30 DIEERO CC(C)COc1ccc([C@@H](C)[NH2+]CCCSCC#N)cc1 ZINC000181408666 333169351 /nfs/dbraw/zinc/16/93/51/333169351.db2.gz YUPNCVMBEIRWDT-OAHLLOKOSA-N 1 0 306.475 4.019 10 30 DIEERO CC(C)C[C@](C#N)(CC[NH+](C(C)C)C(C)C)c1ccncc1 ZINC000584636903 337379411 /nfs/dbraw/zinc/37/94/11/337379411.db2.gz YBQQCZPIMYJLOP-IBGZPJMESA-N 1 0 301.478 4.398 10 30 DIEERO C=CC[NH2+]CC[C@H]1CCC(=O)N1[C@H](C)c1cccc2ccccc21 ZINC000299768191 563465329 /nfs/dbraw/zinc/46/53/29/563465329.db2.gz KAIJVGXGLWZYOL-SJLPKXTDSA-N 1 0 322.452 4.058 10 30 DIEERO CC[C@@H](C)c1ccc(NC(=O)C[N+](C)(C)C2CCCC2)cc1 ZINC000007760733 717105923 /nfs/dbraw/zinc/10/59/23/717105923.db2.gz WTQNULXEVJOYOB-OAHLLOKOSA-O 1 0 303.470 4.158 10 30 DIEERO N#Cc1ccc(F)c(C[NH2+]CCc2ccc(Cl)cc2Cl)c1 ZINC000019230941 182109713 /nfs/dbraw/zinc/10/97/13/182109713.db2.gz ZPEZXMCGCWTTIW-UHFFFAOYSA-N 1 0 323.198 4.336 10 30 DIEERO CC(C)C[NH2+]Cc1cc(Cl)cc(Cl)c1O[C@@H](C)C#N ZINC000062732981 184251532 /nfs/dbraw/zinc/25/15/32/184251532.db2.gz JLVDTOJPYSRUMY-JTQLQIEISA-N 1 0 301.217 4.030 10 30 DIEERO C#CCCOc1c(Cl)cc(Cl)cc1C[NH2+]C(C)(C)C ZINC000062732891 184251626 /nfs/dbraw/zinc/25/16/26/184251626.db2.gz JTRJWFNTQPWBGB-UHFFFAOYSA-N 1 0 300.229 4.284 10 30 DIEERO CC(C)NC(=CC(=[NH2+])C(Cl)(Cl)Cl)c1ccccc1 ZINC000043464953 256534432 /nfs/dbraw/zinc/53/44/32/256534432.db2.gz BRTRGWGTRMNOKP-JWEBBPFASA-N 1 0 305.636 4.097 10 30 DIEERO COc1ccc([C@@H](C)C[NH2+][C@@H](CCC#N)c2ccccc2)cc1 ZINC000182655801 333179568 /nfs/dbraw/zinc/17/95/68/333179568.db2.gz VPKALXPFMBOYPF-JXFKEZNVSA-N 1 0 308.425 4.433 10 30 DIEERO Cc1csc(C2CC[NH+]([C@H](C)c3ccc(C#N)cc3)CC2)n1 ZINC000118395739 336867356 /nfs/dbraw/zinc/86/73/56/336867356.db2.gz NKNWDDWELUJFIE-CQSZACIVSA-N 1 0 311.454 4.264 10 30 DIEERO C[C@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1cccc(C#N)c1 ZINC000181681077 337183720 /nfs/dbraw/zinc/18/37/20/337183720.db2.gz HDWNSUMKBGVTQV-HRAATJIYSA-N 1 0 313.404 4.393 10 30 DIEERO CCC(CC)(CCC#N)C[NH2+][C@H](CN1CCCC1)C(C)(C)C ZINC000032540531 521404845 /nfs/dbraw/zinc/40/48/45/521404845.db2.gz SWHZHWNERXQCBR-QGZVFWFLSA-N 1 0 307.526 4.197 10 30 DIEERO C=CC[NH2+]CC[C@@H]1CCC(=O)N1[C@H](C)c1cccc2ccccc21 ZINC000299768187 563465727 /nfs/dbraw/zinc/46/57/27/563465727.db2.gz KAIJVGXGLWZYOL-AEFFLSMTSA-N 1 0 322.452 4.058 10 30 DIEERO CCCCCCC[NH2+]Cc1nn(CC)nc1-c1ccccc1 ZINC000103577673 563561131 /nfs/dbraw/zinc/56/11/31/563561131.db2.gz OGUIVHYNVLDAEP-UHFFFAOYSA-N 1 0 300.450 4.025 10 30 DIEERO CN(C)c1ccc([N+](=O)C2=C3C=CCC=C3c3ccccc32)cc1 ZINC000000045083 563865313 /nfs/dbraw/zinc/86/53/13/563865313.db2.gz UDTUWDUFUFXBBF-UHFFFAOYSA-N 1 0 314.388 4.412 10 30 DIEERO C[NH2+]C[C@@H](C)CN1c2ccccc2Sc2ccc(C#N)cc21 ZINC000038781565 563949290 /nfs/dbraw/zinc/94/92/90/563949290.db2.gz RJBGVEFRAZYALY-CYBMUJFWSA-N 1 0 309.438 4.016 10 30 in-vitro DIEERO C[C@H](C(=O)Nc1ccc2ccccc2c1)[N+](C)(C)C1CCCC1 ZINC000024156426 717113448 /nfs/dbraw/zinc/11/34/48/717113448.db2.gz HVBXXZHRPXSWMQ-OAHLLOKOSA-O 1 0 311.449 4.186 10 30 DIEERO CC[N+](/C=C\C(=O)c1ccc(Br)cc1)(CC)CC ZINC000033373986 717120994 /nfs/dbraw/zinc/12/09/94/717120994.db2.gz WLQWELFIOVRXHV-QXMHVHEDSA-N 1 0 311.243 4.022 10 30 DIEERO CC(C)(C#N)CCC[N@@H+]1CCC[C@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000246281844 1046761987 /nfs/dbraw/zinc/76/19/87/1046761987.db2.gz AYYAHTBEGYYAPQ-ZWKOTPCHSA-N 1 0 318.436 4.044 10 30 DIEERO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)cc1 ZINC000007745560 181492079 /nfs/dbraw/zinc/49/20/79/181492079.db2.gz NSTFCGXJUYDJLD-UHFFFAOYSA-N 1 0 322.815 4.101 10 30 DIEERO CC[C@@H]([NH2+][C@H]1CCC[C@@H]1C#N)c1ccc(Br)cc1 ZINC000061891002 184192979 /nfs/dbraw/zinc/19/29/79/184192979.db2.gz IOQYMAZNKUWZQA-YUELXQCFSA-N 1 0 307.235 4.182 10 30 DIEERO C[C@@H]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1ccc(C#N)cc1 ZINC000181680889 337183631 /nfs/dbraw/zinc/18/36/31/337183631.db2.gz MOHJSYINXMNFBP-IERDGZPVSA-N 1 0 313.404 4.393 10 30 DIEERO C[C@@H]([NH2+][C@@H](C)c1ccc(C#N)s1)c1ccccc1-n1cccn1 ZINC000181897496 337185125 /nfs/dbraw/zinc/18/51/25/337185125.db2.gz WNDHSNJZPWCLDE-KGLIPLIRSA-N 1 0 322.437 4.217 10 30 DIEERO Cc1sc(CNC(=[NH2+])Nc2ccc(C)c(C)c2)nc1C(C)C ZINC000262515192 337618876 /nfs/dbraw/zinc/61/88/76/337618876.db2.gz FZRYVZAJFCFZFM-UHFFFAOYSA-N 1 0 316.474 4.119 10 30 DIEERO N#C[C@@H]1CCC[C@H]([NH2+][C@@H]2CC3(CCCC3)Oc3ccccc32)C1 ZINC000248803098 341387257 /nfs/dbraw/zinc/38/72/57/341387257.db2.gz JVSPCGDTUXFTRO-SOLBZPMBSA-N 1 0 310.441 4.495 10 30 DIEERO Cc1csc([C@H]2CCC[N@@H+]([C@H](C)c3cccc(C#N)c3)C2)n1 ZINC000249262645 341395543 /nfs/dbraw/zinc/39/55/43/341395543.db2.gz IAGFYEGNPMWEIM-PBHICJAKSA-N 1 0 311.454 4.264 10 30 DIEERO C=CCC[C@H](O)C[N@H+](Cc1ccccc1)Cc1cccc(F)c1 ZINC000036104309 518726771 /nfs/dbraw/zinc/72/67/71/518726771.db2.gz MNQHFBXTFZRKBB-FQEVSTJZSA-N 1 0 313.416 4.155 10 30 DIEERO C=CC[NH2+]CC[C@@H]1CCC(=O)N1[C@@H](C)c1cccc2ccccc21 ZINC000299768192 526663621 /nfs/dbraw/zinc/66/36/21/526663621.db2.gz KAIJVGXGLWZYOL-WMZOPIPTSA-N 1 0 322.452 4.058 10 30 DIEERO CC(C)(C)c1ccc([N+](=O)C[C@H]2Cc3ccccc3C2=O)cc1 ZINC000198755613 563924754 /nfs/dbraw/zinc/92/47/54/563924754.db2.gz PQXDTMGFACOCCH-PJMHOZITSA-N 1 0 307.393 4.252 10 30 DIEERO C[N+](C)(CC(=O)c1ccc(Cl)c(Cl)c1)C1CCCC1 ZINC000015457842 717111746 /nfs/dbraw/zinc/11/17/46/717111746.db2.gz CVMFGUIMEQJNNU-UHFFFAOYSA-N 1 0 301.237 4.195 10 30 DIEERO CCc1cccc(CC)c1NC(=O)[C@@H](C)[N+](C)(C)C1CCCC1 ZINC000029415282 717118925 /nfs/dbraw/zinc/11/89/25/717118925.db2.gz QMUCBQVBOPWKBO-OAHLLOKOSA-O 1 0 317.497 4.157 10 30 DIEERO Cc1cc(C)c(NC(=O)[C@H](C)[N+](C)(C)C2CCCC2)c(Cl)c1 ZINC000029415137 717118992 /nfs/dbraw/zinc/11/89/92/717118992.db2.gz SQQFYWZEJQMNBT-AWEZNQCLSA-O 1 0 323.888 4.303 10 30 DIEERO CC(C)(C#N)CCC[N@@H+]1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000246281813 1046762203 /nfs/dbraw/zinc/76/22/03/1046762203.db2.gz AYYAHTBEGYYAPQ-QZTJIDSGSA-N 1 0 318.436 4.044 10 30 DIEERO COc1ccc([C@@H]2C[C@@H](C)[N@H+](CC(C)(C)CCC#N)C2)cc1 ZINC000093564495 1047547718 /nfs/dbraw/zinc/54/77/18/1047547718.db2.gz BRPHYJWOONWKRS-NVXWUHKLSA-N 1 0 300.446 4.203 10 30 DIEERO SCC[NH2+]CCCCOc1ccc(C2CCCCC2)cc1 ZINC000216086250 333387718 /nfs/dbraw/zinc/38/77/18/333387718.db2.gz MGAGTBCXGYHNRC-UHFFFAOYSA-N 1 0 307.503 4.413 10 30 DIEERO C[C@@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1ccc(C#N)cc1 ZINC000181680928 337183636 /nfs/dbraw/zinc/18/36/36/337183636.db2.gz MOHJSYINXMNFBP-IIBYNOLFSA-N 1 0 313.404 4.393 10 30 DIEERO Cc1cccnc1C(C)(C)CNC(=[NH2+])Nc1cccc(C(C)C)c1 ZINC000262388658 337618015 /nfs/dbraw/zinc/61/80/15/337618015.db2.gz QOAGNSZVDIHAKV-UHFFFAOYSA-N 1 0 324.472 4.218 10 30 DIEERO O=C(/C=C\C1=C([NH+]2CCCC2)Cc2ccccc21)c1ccccc1 ZINC000033374010 527653272 /nfs/dbraw/zinc/65/32/72/527653272.db2.gz BFBNNRYQWZCJGA-SEYXRHQNSA-N 1 0 315.416 4.489 10 30 DIEERO C[C@@H](C(=O)Nc1ccccc1C(C)(C)C)[N+](C)(C)C1CCCC1 ZINC000029415254 717118922 /nfs/dbraw/zinc/11/89/22/717118922.db2.gz YDCBUOVLLIPYIM-HNNXBMFYSA-O 1 0 317.497 4.330 10 30 DIEERO CCCCCCCCCCCCOC[N+]1(C)CCOCC1 ZINC000111473229 717148809 /nfs/dbraw/zinc/14/88/09/717148809.db2.gz ZSLAHUCWBMHANT-UHFFFAOYSA-N 1 0 300.507 4.358 10 30 DIEERO C[C@H]([NH3+])c1ccc(Oc2ccc(C#N)cc2)c(Br)c1 ZINC000061699149 184183837 /nfs/dbraw/zinc/18/38/37/184183837.db2.gz RDWMRSXNVKGPFI-JTQLQIEISA-N 1 0 317.186 4.133 10 30 DIEERO C[C@@H]([NH3+])c1ccc(Oc2ccc(C#N)cc2)c(Br)c1 ZINC000061699150 184183840 /nfs/dbraw/zinc/18/38/40/184183840.db2.gz RDWMRSXNVKGPFI-SNVBAGLBSA-N 1 0 317.186 4.133 10 30 DIEERO CC[C@@H]([NH2+][C@@H]1CCC[C@@H]1C#N)c1ccc(Br)cc1 ZINC000061891000 184193049 /nfs/dbraw/zinc/19/30/49/184193049.db2.gz IOQYMAZNKUWZQA-BPLDGKMQSA-N 1 0 307.235 4.182 10 30 DIEERO CC[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)c1ccc(Br)cc1 ZINC000061890999 184193201 /nfs/dbraw/zinc/19/32/01/184193201.db2.gz IOQYMAZNKUWZQA-VHDGCEQUSA-N 1 0 307.235 4.182 10 30 DIEERO Cc1ccc2c(c1)[C@H]([NH2+][C@@H](C)c1ccc(OCC#N)cc1)[C@H](C)C2 ZINC000180227188 333159867 /nfs/dbraw/zinc/15/98/67/333159867.db2.gz VOINLLWWPATSRE-VWKPWSFCSA-N 1 0 320.436 4.482 10 30 DIEERO CC[NH+](CC)Cc1ccc(CNc2cc(C)nc(C)c2C#N)cc1 ZINC000301796785 336330606 /nfs/dbraw/zinc/33/06/06/336330606.db2.gz UBXQSCIFEJEBQK-UHFFFAOYSA-N 1 0 322.456 4.024 10 30 DIEERO CCc1csc([C@H]2CCC[N@H+](CCCC(C)(C)C#N)C2)n1 ZINC000174838626 337144970 /nfs/dbraw/zinc/14/49/70/337144970.db2.gz CZPTYQKKPBFSPT-AWEZNQCLSA-N 1 0 305.491 4.215 10 30 DIEERO C[C@H]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1ccc(C#N)cc1 ZINC000181680870 337183667 /nfs/dbraw/zinc/18/36/67/337183667.db2.gz MOHJSYINXMNFBP-KKSFZXQISA-N 1 0 313.404 4.393 10 30 DIEERO C[C@@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1cccc(C#N)c1 ZINC000181681089 337183689 /nfs/dbraw/zinc/18/36/89/337183689.db2.gz HDWNSUMKBGVTQV-IIBYNOLFSA-N 1 0 313.404 4.393 10 30 DIEERO CCCCCCCCCCCCCCCNN1CC[NH2+]CC1 ZINC000038153851 337379206 /nfs/dbraw/zinc/37/92/06/337379206.db2.gz MRHGZSQLKPSGOP-UHFFFAOYSA-N 1 0 311.558 4.487 10 30 DIEERO CCc1cccc(NC(=[NH2+])NCc2nc(C(C)C)c(C)s2)c1 ZINC000262532245 337618966 /nfs/dbraw/zinc/61/89/66/337618966.db2.gz NYQWSMBVYJSPLL-UHFFFAOYSA-N 1 0 316.474 4.064 10 30 DIEERO C=CCC[C@@H](O)C[N@H+](Cc1ccsc1)Cc1ccc(F)cc1 ZINC000036099526 518719175 /nfs/dbraw/zinc/71/91/75/518719175.db2.gz YYGMQYSVMWUUSQ-GOSISDBHSA-N 1 0 319.445 4.217 10 30 DIEERO CCc1csc([C@@H]2CCC[N@H+](Cc3ccc(C#N)s3)C2)n1 ZINC000127904670 522114296 /nfs/dbraw/zinc/11/42/96/522114296.db2.gz VNAHMEDJTBBETP-GFCCVEGCSA-N 1 0 317.483 4.018 10 30 DIEERO C[NH2+]C[C@H](C)CN1c2ccccc2Sc2ccc(C#N)cc21 ZINC000038781564 563949201 /nfs/dbraw/zinc/94/92/01/563949201.db2.gz RJBGVEFRAZYALY-ZDUSSCGKSA-N 1 0 309.438 4.016 10 30 in-vitro DIEERO CCCC[N+](CCCC)(CCc1ccccc1)CC(=O)OCC ZINC000038647665 717126004 /nfs/dbraw/zinc/12/60/04/717126004.db2.gz HCLKYKAEKHUGMN-UHFFFAOYSA-N 1 0 320.497 4.209 10 30 DIEERO C[N+](C)(C)CC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000059155449 717130817 /nfs/dbraw/zinc/13/08/17/717130817.db2.gz JDGNGPVFONVSTR-UHFFFAOYSA-N 1 0 302.397 4.473 10 30 DIEERO CCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1 ZINC000095696298 717139814 /nfs/dbraw/zinc/13/98/14/717139814.db2.gz RMHWDUUCUJGAKS-UHFFFAOYSA-N 1 0 313.506 4.046 10 30 DIEERO C[C@H]([NH2+]C1CCN(c2cccs2)CC1)c1ccc(C#N)s1 ZINC000135078881 1037369223 /nfs/dbraw/zinc/36/92/23/1037369223.db2.gz YMWPGBHCJJZHMX-LBPRGKRZSA-N 1 0 317.483 4.001 10 30 DIEERO CCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)[NH2+]C ZINC000073258627 191296599 /nfs/dbraw/zinc/29/65/99/191296599.db2.gz IBEMSRLQXXZONA-FHWLQOOXSA-N 1 0 315.542 4.407 10 30 DIEERO C=C[C@@H](C)Oc1ccc(Br)cc1C[NH2+]CC(C)C ZINC000062730040 184250462 /nfs/dbraw/zinc/25/04/62/184250462.db2.gz FYTXJENWVHNUHR-GFCCVEGCSA-N 1 0 312.251 4.148 10 30 DIEERO C=C[C@H](C)Oc1ccc(Br)cc1C[NH2+]CC(C)C ZINC000062730039 184250514 /nfs/dbraw/zinc/25/05/14/184250514.db2.gz FYTXJENWVHNUHR-LBPRGKRZSA-N 1 0 312.251 4.148 10 30 DIEERO C=CCOc1ccc(C[NH2+][C@H](C)c2ccc(C)o2)cc1OC ZINC000072672164 334885641 /nfs/dbraw/zinc/88/56/41/334885641.db2.gz YTDLWHGLZKFQPA-CQSZACIVSA-N 1 0 301.386 4.012 10 30 DIEERO C[C@@H]([NH2+]Cc1cc(C#N)cs1)c1cccc(Br)c1 ZINC000093492241 335652786 /nfs/dbraw/zinc/65/27/86/335652786.db2.gz ISMHGBXBFAUVBX-SNVBAGLBSA-N 1 0 321.243 4.233 10 30 DIEERO CCc1csc([C@@H]2CCC[N@H+](CCCC(C)(C)C#N)C2)n1 ZINC000174838619 337144966 /nfs/dbraw/zinc/14/49/66/337144966.db2.gz CZPTYQKKPBFSPT-CQSZACIVSA-N 1 0 305.491 4.215 10 30 DIEERO Clc1ccc(C#CCN2CCCC[C@@H]2c2nccs2)cc1 ZINC000177089534 337154144 /nfs/dbraw/zinc/15/41/44/337154144.db2.gz YQXZFFZGMIQSOK-MRXNPFEDSA-N 1 0 316.857 4.375 10 30 DIEERO CC(C)C[C@@](C#N)(CC[NH+](C(C)C)C(C)C)c1ccncc1 ZINC000584636905 337379452 /nfs/dbraw/zinc/37/94/52/337379452.db2.gz YBQQCZPIMYJLOP-LJQANCHMSA-N 1 0 301.478 4.398 10 30 DIEERO C=CCc1cc(C[NH2+]Cc2cccs2)cc(OC)c1OCC ZINC000013731186 519131587 /nfs/dbraw/zinc/13/15/87/519131587.db2.gz GYBBFTISEYXINO-UHFFFAOYSA-N 1 0 317.454 4.174 10 30 DIEERO COc1ccc([C@H]2C[C@@H](C)[N@H+](CC(C)(C)CCC#N)C2)cc1 ZINC000093564493 1047547541 /nfs/dbraw/zinc/54/75/41/1047547541.db2.gz BRPHYJWOONWKRS-WBVHZDCISA-N 1 0 300.446 4.203 10 30 DIEERO CC(C)C[C@@](C#N)(CC[NH+](C(C)C)C(C)C)c1ccccn1 ZINC000038634532 183004290 /nfs/dbraw/zinc/00/42/90/183004290.db2.gz PKPIMMSNMGWNHK-LJQANCHMSA-N 1 0 301.478 4.398 10 30 DIEERO CCC[NH+](CCC)CC[C@@](C#N)(CC(C)C)c1ccccn1 ZINC000584628827 337376486 /nfs/dbraw/zinc/37/64/86/337376486.db2.gz UCTRJPRFHIKFOQ-IBGZPJMESA-N 1 0 301.478 4.401 10 30 DIEERO CC(C)Oc1ccc(NC(=[NH2+])NC2CC(c3ccccc3)C2)cc1 ZINC000261993833 337613911 /nfs/dbraw/zinc/61/39/11/337613911.db2.gz NBPNFCRCWYKTBU-UHFFFAOYSA-N 1 0 323.440 4.147 10 30 DIEERO C=CCC[C@H](O)C[N@H+](Cc1ccsc1)Cc1ccc(F)cc1 ZINC000036099524 518725880 /nfs/dbraw/zinc/72/58/80/518725880.db2.gz YYGMQYSVMWUUSQ-SFHVURJKSA-N 1 0 319.445 4.217 10 30 DIEERO O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc(F)cc1 ZINC000048546129 563698700 /nfs/dbraw/zinc/69/87/00/563698700.db2.gz PBARKSGRJCLVFL-UHFFFAOYSA-N 1 0 316.355 4.303 10 30 DIEERO CC(C)c1ccccc1NC(=O)[C@@H](C)[N+](C)(C)C1CCCC1 ZINC000015457889 717112381 /nfs/dbraw/zinc/11/23/81/717112381.db2.gz BBSQHBVFRLWNEX-OAHLLOKOSA-O 1 0 303.470 4.156 10 30 DIEERO CC(C)C[NH2+]Cc1cc(Cl)cc(Cl)c1O[C@H](C)C#N ZINC000062732982 184251269 /nfs/dbraw/zinc/25/12/69/184251269.db2.gz JLVDTOJPYSRUMY-SNVBAGLBSA-N 1 0 301.217 4.030 10 30 DIEERO C[C@@H]([NH2+]CC#Cc1ccccc1)c1cccc(Br)c1 ZINC000051814198 335774214 /nfs/dbraw/zinc/77/42/14/335774214.db2.gz RBPKOYBJDBGYNN-CQSZACIVSA-N 1 0 314.226 4.151 10 30 DIEERO C[C@H]([NH2+]CC#Cc1ccccc1)c1cccc(Br)c1 ZINC000051814197 335774330 /nfs/dbraw/zinc/77/43/30/335774330.db2.gz RBPKOYBJDBGYNN-AWEZNQCLSA-N 1 0 314.226 4.151 10 30 DIEERO C=CC[NH+]1CCC(Nc2ccc3c(Cl)ccnc3c2F)CC1 ZINC000301386874 336303937 /nfs/dbraw/zinc/30/39/37/336303937.db2.gz CWEXQJHPZWAOFY-UHFFFAOYSA-N 1 0 319.811 4.090 10 30 DIEERO CCCCCCCCCC[N@@H+]1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000584605291 337371485 /nfs/dbraw/zinc/37/14/85/337371485.db2.gz JNIYGTYOJQWQNB-IBGZPJMESA-N 1 0 322.537 4.462 10 30 DIEERO CC[C@@H](C)[C@](C#N)(CC[NH+](C(C)C)C(C)C)c1ccccn1 ZINC000584628423 337376286 /nfs/dbraw/zinc/37/62/86/337376286.db2.gz FVTBCGMNMSEMLW-IEBWSBKVSA-N 1 0 301.478 4.398 10 30 DIEERO C[C@H]([NH2+][C@H]1CCC[C@@H](C#N)C1)c1ccccc1Br ZINC000248884818 341389286 /nfs/dbraw/zinc/38/92/86/341389286.db2.gz RZJMBLWOZFZINB-XQQFMLRXSA-N 1 0 307.235 4.182 10 30 DIEERO C[C@H]([NH2+][C@@H]1CCC[C@@H](C#N)C1)c1ccccc1Br ZINC000248884822 341389346 /nfs/dbraw/zinc/38/93/46/341389346.db2.gz RZJMBLWOZFZINB-YNEHKIRRSA-N 1 0 307.235 4.182 10 30 DIEERO C=CC[NH2+]Cc1cccc(OCC)c1OCc1ccccc1F ZINC000013729962 518955441 /nfs/dbraw/zinc/95/54/41/518955441.db2.gz AJXBMGJQHLWPTN-UHFFFAOYSA-N 1 0 315.388 4.079 10 30 DIEERO C=CCc1cc(C[NH2+]Cc2ccccc2)cc(OC)c1OCC ZINC000013731124 519133042 /nfs/dbraw/zinc/13/30/42/519133042.db2.gz KTPVJNKICZKOEM-UHFFFAOYSA-N 1 0 311.425 4.112 10 30 DIEERO Cc1cc(C)c(NC(=O)[C@@H](C)[N+](C)(C)C2CCCC2)c(Cl)c1 ZINC000029415140 717118988 /nfs/dbraw/zinc/11/89/88/717118988.db2.gz SQQFYWZEJQMNBT-CQSZACIVSA-O 1 0 323.888 4.303 10 30 DIEERO Cc1cc(C(=O)C[N+](C)(C)C2CCCC2)c(C)n1CCC(C)C ZINC000057939946 717131093 /nfs/dbraw/zinc/13/10/93/717131093.db2.gz HVAOSAYSYPBWRA-UHFFFAOYSA-N 1 0 319.513 4.353 10 30 DIEERO COc1ccc([C@@H]2C[C@H](C)[N@H+](CC(C)(C)CCC#N)C2)cc1 ZINC000093564496 1047548134 /nfs/dbraw/zinc/54/81/34/1047548134.db2.gz BRPHYJWOONWKRS-DOTOQJQBSA-N 1 0 300.446 4.203 10 30 DIEERO