smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(CNC(=O)CN2CC[C@@H](CNc3ccccn3)C2)cc1 ZINC000171645251 546217015 /nfs/dbraw/zinc/21/70/15/546217015.db2.gz QCUZFCOARJLDGY-SFHVURJKSA-N 0 1 367.497 2.198 10 10 FECEMN CCN1CCN(c2ccc(CNC(=O)[C@@H]3CCCO[C@@H]3C)cc2F)CC1 ZINC000191430136 548344949 /nfs/dbraw/zinc/34/49/49/548344949.db2.gz KZTQOGALJWUGNJ-NVXWUHKLSA-N 0 1 363.477 2.399 10 10 FECEMN CCc1ccc(OCCCNC=C2C(=O)NC(=O)N(C(C)(C)C)C2=O)cc1 ZINC000103718186 222341996 /nfs/dbraw/zinc/34/19/96/222341996.db2.gz MVICWFPMASEXGY-SSZFMOIBSA-N 0 1 373.453 2.368 10 10 FECEMN CCN1CCN(c2ccc(CNC(=O)[C@@H]3CCCO[C@H]3C)cc2F)CC1 ZINC000191430166 548345155 /nfs/dbraw/zinc/34/51/55/548345155.db2.gz KZTQOGALJWUGNJ-DOTOQJQBSA-N 0 1 363.477 2.399 10 10 FECEMN CC(=O)CC[C@H]1COc2cc3c(c(O)c21)C(=O)c1c(O)cc(O)cc1C3=O ZINC000005159661 560201007 /nfs/dbraw/zinc/20/10/07/560201007.db2.gz XDLBESHDJXFECS-VIFPVBQESA-N 0 1 368.341 2.424 10 10 in-vitro FECEMN COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccccc3OC)C2=O)cc1 ZINC000006008975 204233204 /nfs/dbraw/zinc/23/32/04/204233204.db2.gz VTBKCZVHGPHBEE-WJDWOHSUSA-N 0 1 366.373 2.366 10 10 FECEMN COc1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000006008960 204233158 /nfs/dbraw/zinc/23/31/58/204233158.db2.gz YAPPSZGVIMWSKO-BOPFTXTBSA-N 0 1 366.373 2.366 10 10 FECEMN Cc1nc([C@@H]2CN(Cc3cc(Br)ccc3O)CCO2)n[nH]1 ZINC000180104011 547051903 /nfs/dbraw/zinc/05/19/03/547051903.db2.gz ZBVLDVKGTSTHFF-ZDUSSCGKSA-N 0 1 353.220 2.155 10 10 FECEMN C[C@@H]1C[N@@H+](Cc2cccc(Br)c2[O-])C[C@H]1N1CCOCC1 ZINC000245784935 672824416 /nfs/dbraw/zinc/82/44/16/672824416.db2.gz VABBIJHXLARSKF-IUODEOHRSA-N 0 1 355.276 2.307 10 10 FECEMN COc1cc(Br)cc(CN2CC[C@@H](N3CCOCC3)C2)c1O ZINC000120971103 543687361 /nfs/dbraw/zinc/68/73/61/543687361.db2.gz OENIIUHUGZYMMQ-CQSZACIVSA-N 0 1 371.275 2.070 10 10 FECEMN CCN1CCN(c2ccc(CNC(=O)[C@H]3CCCO[C@@H]3C)cc2F)CC1 ZINC000191430152 548345214 /nfs/dbraw/zinc/34/52/14/548345214.db2.gz KZTQOGALJWUGNJ-WBVHZDCISA-N 0 1 363.477 2.399 10 10 FECEMN C[C@H]1C[N@H+](Cc2cc(Br)ccc2[O-])C[C@H]1N1CCOCC1 ZINC000245689386 548975678 /nfs/dbraw/zinc/97/56/78/548975678.db2.gz BDBUCASWGVFBKW-SWLSCSKDSA-N 0 1 355.276 2.307 10 10 FECEMN C[C@H]1C[N@@H+](Cc2cc(Br)ccc2[O-])C[C@H]1N1CCOCC1 ZINC000245689386 548975681 /nfs/dbraw/zinc/97/56/81/548975681.db2.gz BDBUCASWGVFBKW-SWLSCSKDSA-N 0 1 355.276 2.307 10 10 FECEMN C[C@H](NCC(=O)NCc1ccc(N(C)C)cc1)c1ccc2c(c1)OCCO2 ZINC000102682348 543077565 /nfs/dbraw/zinc/07/75/65/543077565.db2.gz ROICNIVJSJKDED-HNNXBMFYSA-N 0 1 369.465 2.491 10 10 FECEMN CN(C)c1ccc(CNC(=O)CN2C[C@@H](c3ccsc3)[C@H](CO)C2)cc1 ZINC000188130586 548272606 /nfs/dbraw/zinc/27/26/06/548272606.db2.gz JVDUWIFJWGLESL-HKUYNNGSSA-N 0 1 373.522 2.138 10 10 FECEMN C[C@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@@H]1N1CCOCC1 ZINC000180227787 547069590 /nfs/dbraw/zinc/06/95/90/547069590.db2.gz ZUZWZCFKMIGOEE-NHYWBVRUSA-N 0 1 355.822 2.106 10 10 FECEMN Cc1nc2c(cnn2C)c(N2CCN(Cc3ccc(N(C)C)cc3)CC2)n1 ZINC000093273202 542922882 /nfs/dbraw/zinc/92/28/82/542922882.db2.gz NAGQVQYGQZGKSC-UHFFFAOYSA-N 0 1 365.485 2.060 10 10 FECEMN C[C@@H](NCC(=O)NCc1ccc(N(C)C)cc1)c1ccc2c(c1)OCCO2 ZINC000102682350 543077629 /nfs/dbraw/zinc/07/76/29/543077629.db2.gz ROICNIVJSJKDED-OAHLLOKOSA-N 0 1 369.465 2.491 10 10 FECEMN CCN(CC)c1ccc(CNC(=O)N2CCO[C@@H](c3n[nH]c(C)n3)C2)cc1 ZINC000175420155 546310747 /nfs/dbraw/zinc/31/07/47/546310747.db2.gz OCPKQWGPFMVPJC-QGZVFWFLSA-N 0 1 372.473 2.242 10 10 FECEMN Cc1nc([C@H]2CN(Cc3cc(Br)cc(C)c3O)CCO2)n[nH]1 ZINC000180612173 547141404 /nfs/dbraw/zinc/14/14/04/547141404.db2.gz LLEDYMNEEOWTOQ-CYBMUJFWSA-N 0 1 367.247 2.463 10 10 FECEMN CC[C@@H]1CN(C(=O)NCc2ccc(N3CC=CC3)cc2)CCN1C[C@@H](C)O ZINC000181817876 547385956 /nfs/dbraw/zinc/38/59/56/547385956.db2.gz NBGQLFOFYIJDFU-IEBWSBKVSA-N 0 1 372.513 2.049 10 10 FECEMN CN(C)c1ccc(CN(C)C(=O)CN2CCC(c3ccnn3C)CC2)cc1 ZINC000195502759 548650839 /nfs/dbraw/zinc/65/08/39/548650839.db2.gz QUUYUTIREFEKQD-UHFFFAOYSA-N 0 1 369.513 2.324 10 10 FECEMN COc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3)C(=O)NC2=S)cc1 ZINC000001514541 536657285 /nfs/dbraw/zinc/65/72/85/536657285.db2.gz BHRMMFLIPGCPOU-XNTDXEJSSA-N 0 1 354.387 2.232 10 10 FECEMN Oc1c(Br)cccc1CN1CCO[C@@H](Cn2cccn2)C1 ZINC000122257284 671964356 /nfs/dbraw/zinc/96/43/56/671964356.db2.gz MROOLMGRXDGDHT-CYBMUJFWSA-N 0 1 352.232 2.252 10 10 FECEMN C[C@H]1C[N@@H+](Cc2cccc(Br)c2[O-])C[C@@H]1N1CCOCC1 ZINC000180231359 672411474 /nfs/dbraw/zinc/41/14/74/672411474.db2.gz VABBIJHXLARSKF-WFASDCNBSA-N 0 1 355.276 2.307 10 10 FECEMN CC[C@@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC[N@H+]1C[C@H](C)O ZINC000245785110 672824546 /nfs/dbraw/zinc/82/45/46/672824546.db2.gz VCWIZOIQUVYJIY-SMDDNHRTSA-N 0 1 357.838 2.231 10 10 FECEMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000004471725 210531512 /nfs/dbraw/zinc/53/15/12/210531512.db2.gz QYVDCJXFYUVUGI-QPEQYQDCSA-N 0 1 370.361 2.386 10 10 FECEMN CC[C@@H](O)CN1CCN(Cc2cc(Br)cc(OC)c2O)CC1 ZINC000123487621 671980242 /nfs/dbraw/zinc/98/02/42/671980242.db2.gz ROMMVTCHAREAIQ-CQSZACIVSA-N 0 1 373.291 2.052 10 10 FECEMN COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1O ZINC000001197382 210333518 /nfs/dbraw/zinc/33/35/18/210333518.db2.gz GIMMTJWPPNPPEQ-RIYZIHGNSA-N 0 1 370.336 2.202 10 10 FECEMN CC(=O)c1cc(F)cc(CN2CCC[C@H]([N@@H+](C)CC(=O)[O-])CC2)c1O ZINC000192001965 548356365 /nfs/dbraw/zinc/35/63/65/548356365.db2.gz VFLDCNBTMVWZEF-HNNXBMFYSA-N 0 1 352.406 2.105 10 10 FECEMN CN(C)c1ccc(CNC(=O)CN2CC[C@H](CNc3ccccn3)C2)cc1 ZINC000171645249 546217290 /nfs/dbraw/zinc/21/72/90/546217290.db2.gz QCUZFCOARJLDGY-GOSISDBHSA-N 0 1 367.497 2.198 10 10 FECEMN CC(=O)c1cc(F)cc(CN2CCC[C@@H]([N@@H+](C)CC(=O)[O-])CC2)c1O ZINC000192001973 548355541 /nfs/dbraw/zinc/35/55/41/548355541.db2.gz VFLDCNBTMVWZEF-OAHLLOKOSA-N 0 1 352.406 2.105 10 10 FECEMN CC[C@@H]1CN(Cc2cccc(Br)c2[O-])CC[N@H+]1C[C@H](C)O ZINC000245757040 672824104 /nfs/dbraw/zinc/82/41/04/672824104.db2.gz OWWTYNKFRNWNQG-GXTWGEPZSA-N 0 1 357.292 2.432 10 10 FECEMN C[C@H]1C[N@H+](Cc2cc(Br)ccc2[O-])C[C@@H]1N1CCOCC1 ZINC000180224125 547070216 /nfs/dbraw/zinc/07/02/16/547070216.db2.gz BDBUCASWGVFBKW-WFASDCNBSA-N 0 1 355.276 2.307 10 10 FECEMN C[C@H]1C[N@@H+](Cc2cc(Br)ccc2[O-])C[C@@H]1N1CCOCC1 ZINC000180224125 547070220 /nfs/dbraw/zinc/07/02/20/547070220.db2.gz BDBUCASWGVFBKW-WFASDCNBSA-N 0 1 355.276 2.307 10 10 FECEMN C[C@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H]1N1CCOCC1 ZINC000245813476 548998532 /nfs/dbraw/zinc/99/85/32/548998532.db2.gz ZUZWZCFKMIGOEE-XHDPSFHLSA-N 0 1 355.822 2.106 10 10 FECEMN CC[C@H]1CN(C(=O)NCCCSc2nccs2)CCN1C[C@@H](C)O ZINC000181982488 672436044 /nfs/dbraw/zinc/43/60/44/672436044.db2.gz MYECQSCHYCFGBV-KGLIPLIRSA-N 0 1 372.560 2.112 10 10 FECEMN C[C@@H]1C[N@@H+](Cc2cccc(Br)c2[O-])C[C@@H]1N1CCOCC1 ZINC000180231344 672411325 /nfs/dbraw/zinc/41/13/25/672411325.db2.gz VABBIJHXLARSKF-DOMZBBRYSA-N 0 1 355.276 2.307 10 10 FECEMN Cc1cc(C(=O)N2CCO[C@H](c3n[nH]c(C)n3)C2)c(C)n1-c1ccccn1 ZINC000173550888 546283011 /nfs/dbraw/zinc/28/30/11/546283011.db2.gz KNINNWYBCCSAGJ-INIZCTEOSA-N 0 1 366.425 2.129 10 10 FECEMN COCCN1CCN(Cc2cc(Br)cc(OC)c2O)C[C@H]1C ZINC000120787694 671935581 /nfs/dbraw/zinc/93/55/81/671935581.db2.gz PAGNLVJKFMSNEI-GFCCVEGCSA-N 0 1 373.291 2.316 10 10 FECEMN CN(C)c1ccc(CN(C)C(=O)CN2CCC(c3cc[nH]n3)CC2)cc1 ZINC000195505860 548652704 /nfs/dbraw/zinc/65/27/04/548652704.db2.gz VDDFQCFNWQRQHG-UHFFFAOYSA-N 0 1 355.486 2.314 10 10 FECEMN CC(C)(C)OC(=O)N1C[C@@H](C[NH2+]Cc2cc(Cl)ccc2[O-])[C@H](O)C1 ZINC000702817520 673060220 /nfs/dbraw/zinc/06/02/20/673060220.db2.gz GIMCJNBNJQIENN-IUODEOHRSA-N 0 1 356.850 2.363 10 10 FECEMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1O ZINC000001197455 536597088 /nfs/dbraw/zinc/59/70/88/536597088.db2.gz ZDVPDIRGOFWLED-UKTHLTGXSA-N 0 1 354.387 2.232 10 10 FECEMN CC[C@@H]1CN(C(=O)NCCCSc2nccs2)CCN1C[C@H](C)O ZINC000248489662 672857619 /nfs/dbraw/zinc/85/76/19/672857619.db2.gz MYECQSCHYCFGBV-UONOGXRCSA-N 0 1 372.560 2.112 10 10 FECEMN CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)c1[O-] ZINC000177232348 672381409 /nfs/dbraw/zinc/38/14/09/672381409.db2.gz CAAPMUDRZLLDPC-PXAZEXFGSA-N 0 1 352.862 2.401 10 10 FECEMN CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)c1[O-] ZINC000177232348 672381412 /nfs/dbraw/zinc/38/14/12/672381412.db2.gz CAAPMUDRZLLDPC-PXAZEXFGSA-N 0 1 352.862 2.401 10 10 FECEMN CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C[NH2+]Cc2cc(Cl)ccc2[O-])C1 ZINC000702817521 673060117 /nfs/dbraw/zinc/06/01/17/673060117.db2.gz GIMCJNBNJQIENN-SWLSCSKDSA-N 0 1 356.850 2.363 10 10 FECEMN C[C@@H]1C[N@H+](Cc2cc(Br)ccc2[O-])C[C@H]1N1CCOCC1 ZINC000245689381 548975374 /nfs/dbraw/zinc/97/53/74/548975374.db2.gz BDBUCASWGVFBKW-IUODEOHRSA-N 0 1 355.276 2.307 10 10 FECEMN C[C@@H]1C[N@@H+](Cc2cc(Br)ccc2[O-])C[C@H]1N1CCOCC1 ZINC000245689381 548975380 /nfs/dbraw/zinc/97/53/80/548975380.db2.gz BDBUCASWGVFBKW-IUODEOHRSA-N 0 1 355.276 2.307 10 10 FECEMN CC[C@H]1CN(C(=O)NCCCSc2nccs2)CCN1C[C@H](C)O ZINC000248489661 672857836 /nfs/dbraw/zinc/85/78/36/672857836.db2.gz MYECQSCHYCFGBV-KBPBESRZSA-N 0 1 372.560 2.112 10 10 FECEMN CC(=O)c1cc(F)cc(C[NH2+][C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1[O-] ZINC000181564926 672428108 /nfs/dbraw/zinc/42/81/08/672428108.db2.gz AQVQGZVSDIHYIR-JTQLQIEISA-N 0 1 366.414 2.232 10 10 FECEMN CC(=O)c1cc(F)cc(C[NH2+][C@H](C)c2ccc(S(N)(=O)=O)cc2)c1[O-] ZINC000181564949 672428153 /nfs/dbraw/zinc/42/81/53/672428153.db2.gz AQVQGZVSDIHYIR-SNVBAGLBSA-N 0 1 366.414 2.232 10 10 FECEMN CC[C@@H]1CN(C(=O)NCCCSc2nccs2)CCN1C[C@@H](C)O ZINC000181982467 672436084 /nfs/dbraw/zinc/43/60/84/672436084.db2.gz MYECQSCHYCFGBV-ZIAGYGMSSA-N 0 1 372.560 2.112 10 10 FECEMN CC[C@H]1CN(c2cc(OC)c(OC)cc2[N+](=O)[O-])CCN1CCOC ZINC000121556321 671952175 /nfs/dbraw/zinc/95/21/75/671952175.db2.gz IEMBKQAMFCSDSP-ZDUSSCGKSA-N 0 1 353.419 2.159 10 10 FECEMN CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)c1O ZINC000246304817 672834625 /nfs/dbraw/zinc/83/46/25/672834625.db2.gz CAAPMUDRZLLDPC-YVEFUNNKSA-N 0 1 352.862 2.401 10 10 FECEMN CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)c1[O-] ZINC000246304817 672834631 /nfs/dbraw/zinc/83/46/31/672834631.db2.gz CAAPMUDRZLLDPC-YVEFUNNKSA-N 0 1 352.862 2.401 10 10 FECEMN CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)c1[O-] ZINC000246304817 672834637 /nfs/dbraw/zinc/83/46/37/672834637.db2.gz CAAPMUDRZLLDPC-YVEFUNNKSA-N 0 1 352.862 2.401 10 10 FECEMN C[C@@H]1C[N@H+](Cc2cc(Br)ccc2[O-])C[C@@H]1N1CCOCC1 ZINC000180224110 547070077 /nfs/dbraw/zinc/07/00/77/547070077.db2.gz BDBUCASWGVFBKW-DOMZBBRYSA-N 0 1 355.276 2.307 10 10 FECEMN C[C@@H]1C[N@@H+](Cc2cc(Br)ccc2[O-])C[C@@H]1N1CCOCC1 ZINC000180224110 547070082 /nfs/dbraw/zinc/07/00/82/547070082.db2.gz BDBUCASWGVFBKW-DOMZBBRYSA-N 0 1 355.276 2.307 10 10 FECEMN CC[C@@H]1CN(C(=O)NCc2ccc(N3CCCC3)cc2)CCN1C[C@@H](C)O ZINC000184864816 547889019 /nfs/dbraw/zinc/88/90/19/547889019.db2.gz DJYCGCYMMQRXBD-IEBWSBKVSA-N 0 1 374.529 2.273 10 10 FECEMN CC[N@@H+](CC(=O)[O-])C1CCN(Cc2cc(F)cc(C(C)=O)c2O)CC1 ZINC000186685072 548174177 /nfs/dbraw/zinc/17/41/77/548174177.db2.gz DOVKLYVWKZWBHG-UHFFFAOYSA-N 0 1 352.406 2.105 10 10 FECEMN CCOCCN1CC[N@H+](Cc2cc(OC)c(OC)cc2O)C[C@H]1CC ZINC000160257199 672289838 /nfs/dbraw/zinc/28/98/38/672289838.db2.gz SUNMDYPLNJGHKJ-MRXNPFEDSA-N 0 1 352.475 2.342 10 10 FECEMN CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)c1O ZINC000246304791 672834732 /nfs/dbraw/zinc/83/47/32/672834732.db2.gz CAAPMUDRZLLDPC-SJKOYZFVSA-N 0 1 352.862 2.401 10 10 FECEMN CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)c1[O-] ZINC000246304791 672834735 /nfs/dbraw/zinc/83/47/35/672834735.db2.gz CAAPMUDRZLLDPC-SJKOYZFVSA-N 0 1 352.862 2.401 10 10 FECEMN CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)c1[O-] ZINC000246304791 672834737 /nfs/dbraw/zinc/83/47/37/672834737.db2.gz CAAPMUDRZLLDPC-SJKOYZFVSA-N 0 1 352.862 2.401 10 10 FECEMN CCc1nc([C@H]2CN(Cc3cc(Br)ccc3O)CCO2)n[nH]1 ZINC000129218302 544098044 /nfs/dbraw/zinc/09/80/44/544098044.db2.gz XFZPOOXKQSXLAR-CYBMUJFWSA-N 0 1 367.247 2.409 10 10 FECEMN CCN(CC)c1ccc(CNC(=O)N2CCO[C@H](c3n[nH]c(C)n3)C2)cc1 ZINC000175420136 546310401 /nfs/dbraw/zinc/31/04/01/546310401.db2.gz OCPKQWGPFMVPJC-KRWDZBQOSA-N 0 1 372.473 2.242 10 10 FECEMN CC(C)(C)OC(=O)N1C[C@H](O)[C@H](C[NH2+]Cc2cc(Cl)ccc2[O-])C1 ZINC000702817519 673060272 /nfs/dbraw/zinc/06/02/72/673060272.db2.gz GIMCJNBNJQIENN-DOMZBBRYSA-N 0 1 356.850 2.363 10 10 FECEMN CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c1[O-] ZINC000177232366 672381395 /nfs/dbraw/zinc/38/13/95/672381395.db2.gz CAAPMUDRZLLDPC-SJCJKPOMSA-N 0 1 352.862 2.401 10 10 FECEMN CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c1[O-] ZINC000177232366 672381396 /nfs/dbraw/zinc/38/13/96/672381396.db2.gz CAAPMUDRZLLDPC-SJCJKPOMSA-N 0 1 352.862 2.401 10 10 FECEMN CC[C@H]1CN(Cc2cccc(Br)c2[O-])CC[N@H+]1C[C@H](C)O ZINC000245757048 672824057 /nfs/dbraw/zinc/82/40/57/672824057.db2.gz 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