smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)CN1CCOCCOCC[NH+](CC(N)=O)CCOCCOCC1 ZINC000004566320 570385068 /nfs/dbraw/zinc/38/50/68/570385068.db2.gz AXUHNKFJBCTBFC-UHFFFAOYSA-N 1 2 376.454 -2.359 50 0 GAAALO COCCn1c(C[NH+]2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000006174405 204170457 /nfs/dbraw/zinc/17/04/57/204170457.db2.gz RUEQPHSTCIZZGF-UHFFFAOYSA-N 1 2 378.433 -1.223 50 0 GAAALO Cn1cc(S(=O)(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c(=O)n(C)c1=O ZINC000012887967 210021970 /nfs/dbraw/zinc/02/19/70/210021970.db2.gz XQIOVMBLIVZDNW-UHFFFAOYSA-N 1 2 395.441 -1.206 50 0 GAAALO S=C(NCCN1CCOCC1)NNC(=S)NCC[NH+]1CCOCC1 ZINC000019856896 530072639 /nfs/dbraw/zinc/07/26/39/530072639.db2.gz RBYOUMVXUFYCNV-UHFFFAOYSA-N 1 2 376.552 -1.506 50 0 GAAALO CCOC(=O)N1CC[NH+](C[C@@H](O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1 ZINC000019925069 570229529 /nfs/dbraw/zinc/22/95/29/570229529.db2.gz OFYFOBRWPMFJBB-GFCCVEGCSA-N 1 2 394.432 -1.431 50 0 GAAALO CCOC(=O)N1CC[NH+](C[C@H](O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1 ZINC000019925071 570229620 /nfs/dbraw/zinc/22/96/20/570229620.db2.gz OFYFOBRWPMFJBB-LBPRGKRZSA-N 1 2 394.432 -1.431 50 0 GAAALO Cn1c2nc(CN3CCOCC3)n(CC[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000020332534 210328320 /nfs/dbraw/zinc/32/83/20/210328320.db2.gz FMNIBPJRQMTRRS-UHFFFAOYSA-N 1 2 392.460 -1.402 50 0 GAAALO CCOC(=O)N1CC[NH+](C[C@@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000020458269 207194677 /nfs/dbraw/zinc/19/46/77/207194677.db2.gz DPFPKEJEVUWXOM-GFCCVEGCSA-N 1 2 394.432 -1.431 50 0 GAAALO CCOC(=O)N1CC[NH+](C[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000020458271 207194880 /nfs/dbraw/zinc/19/48/80/207194880.db2.gz DPFPKEJEVUWXOM-LBPRGKRZSA-N 1 2 394.432 -1.431 50 0 GAAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 ZINC000020511077 204725013 /nfs/dbraw/zinc/72/50/13/204725013.db2.gz BIMAWPJSIQIWBW-OAHLLOKOSA-N 1 2 390.506 -1.276 50 0 GAAALO Cn1c2nc(N3CCOCC3)n(CC[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000020513247 570264979 /nfs/dbraw/zinc/26/49/79/570264979.db2.gz HTCFMMZFMSGNEZ-UHFFFAOYSA-N 1 2 378.433 -1.398 50 0 GAAALO CC[C@@]1(C)NC(=O)N(NC(=O)CN2CC[NH+](CC(=O)NC3CC3)CC2)C1=O ZINC000022931025 210427199 /nfs/dbraw/zinc/42/71/99/210427199.db2.gz ADMRRDPLCCTZAM-QGZVFWFLSA-N 1 2 380.449 -1.366 50 0 GAAALO CC[C@]1(C)NC(=O)N(NC(=O)CN2CC[NH+](CC(=O)NC3CC3)CC2)C1=O ZINC000022931028 207264649 /nfs/dbraw/zinc/26/46/49/207264649.db2.gz ADMRRDPLCCTZAM-KRWDZBQOSA-N 1 2 380.449 -1.366 50 0 GAAALO CN(CC(=O)NC1CC1)C(=O)CN1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000023252074 570996893 /nfs/dbraw/zinc/99/68/93/570996893.db2.gz CAOWRVJYSIBFIM-UHFFFAOYSA-N 1 2 381.477 -1.800 50 0 GAAALO CS(=O)(=O)N1CCN(c2nc(-n3cc[nH+]c3)nc(N3CCOCC3)n2)CC1 ZINC000036705751 205019932 /nfs/dbraw/zinc/01/99/32/205019932.db2.gz SYOQPENVFRMRLX-UHFFFAOYSA-N 1 2 394.461 -1.025 50 0 GAAALO CN1c2ccccc2[C@@H](NC(=O)C(=O)NC[C@H](O)C[NH+]2CCOCC2)C1=O ZINC000044901652 570981806 /nfs/dbraw/zinc/98/18/06/570981806.db2.gz PJDGGXXDRNMEGV-SWLSCSKDSA-N 1 2 376.413 -1.370 50 0 GAAALO CN1c2ccccc2[C@@H](NC(=O)C(=O)NC[C@@H](O)C[NH+]2CCOCC2)C1=O ZINC000044901655 570981766 /nfs/dbraw/zinc/98/17/66/570981766.db2.gz PJDGGXXDRNMEGV-IUODEOHRSA-N 1 2 376.413 -1.370 50 0 GAAALO CC(=O)N1CCN(c2[nH+]cccc2CNC(=O)Cn2ccc(=O)[nH]c2=O)CC1 ZINC000067783945 136164984 /nfs/dbraw/zinc/16/49/84/136164984.db2.gz AFAOMTBCNAIVSD-UHFFFAOYSA-N 1 2 386.412 -1.084 50 0 GAAALO NC(=O)c1nc(CN2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)no1 ZINC000071747963 222190494 /nfs/dbraw/zinc/19/04/94/222190494.db2.gz GLAQCWZVVOXZTG-NWDGAFQWSA-N 1 2 380.405 -1.104 50 0 GAAALO CC(C)C[N@H+]1CCN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072410908 205346812 /nfs/dbraw/zinc/34/68/12/205346812.db2.gz PLTORWQOHQBKKE-OLZOCXBDSA-N 1 2 384.458 -1.429 50 0 GAAALO CC(C)C[N@@H+]1CCN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072410908 205346809 /nfs/dbraw/zinc/34/68/09/205346809.db2.gz PLTORWQOHQBKKE-OLZOCXBDSA-N 1 2 384.458 -1.429 50 0 GAAALO C[N@@H+](CCO)CC(=O)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072476690 222265664 /nfs/dbraw/zinc/26/56/64/222265664.db2.gz LUOKAHZSXNTYIY-CVEARBPZSA-N 1 2 382.486 -1.185 50 0 GAAALO C[N@H+](CCO)CC(=O)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072476690 222265663 /nfs/dbraw/zinc/26/56/63/222265663.db2.gz LUOKAHZSXNTYIY-CVEARBPZSA-N 1 2 382.486 -1.185 50 0 GAAALO Cc1[nH+]c[nH]c1CN1CCN(S(=O)(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077389363 222281853 /nfs/dbraw/zinc/28/18/53/222281853.db2.gz UCZQWMYLWMZGOZ-OLZOCXBDSA-N 1 2 377.492 -1.192 50 0 GAAALO Cc1[nH+]c[nH]c1CN1CCN(C(=O)C2(C(N)=O)CC2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077516853 208049088 /nfs/dbraw/zinc/04/90/88/208049088.db2.gz KDCUKRNIZVNZND-OLZOCXBDSA-N 1 2 381.458 -1.207 50 0 GAAALO COCC[N@@H+](C)CC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000077536704 222285666 /nfs/dbraw/zinc/28/56/66/222285666.db2.gz VLMQKGDMQZRVRN-KGLIPLIRSA-N 1 2 390.506 -2.037 50 0 GAAALO COCC[N@H+](C)CC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000077536704 222285661 /nfs/dbraw/zinc/28/56/61/222285661.db2.gz VLMQKGDMQZRVRN-KGLIPLIRSA-N 1 2 390.506 -2.037 50 0 GAAALO C[NH+](C)CC(=O)N1CCN(CC(=O)N2CCCCC2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000082106884 205387257 /nfs/dbraw/zinc/38/72/57/205387257.db2.gz ISFOQKDBDAHFHG-LSDHHAIUSA-N 1 2 386.518 -1.130 50 0 GAAALO Cc1cc(=O)cc(C(=O)N2CCN(C(=O)C[NH+](C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)o1 ZINC000082114470 205388189 /nfs/dbraw/zinc/38/81/89/205388189.db2.gz QMEWHCHHSXCYSY-KGLIPLIRSA-N 1 2 397.453 -1.040 50 0 GAAALO O=C(CCc1cc2n(n1)CCC[N@@H+](CC(=O)N1CCOCC1)C2)NCCO ZINC000082134233 211160802 /nfs/dbraw/zinc/16/08/02/211160802.db2.gz DYJLCOFGIOCBGS-UHFFFAOYSA-N 1 2 379.461 -1.011 50 0 GAAALO O=C(CCc1cc2n(n1)CCC[N@H+](CC(=O)N1CCOCC1)C2)NCCO ZINC000082134233 211160796 /nfs/dbraw/zinc/16/07/96/211160796.db2.gz DYJLCOFGIOCBGS-UHFFFAOYSA-N 1 2 379.461 -1.011 50 0 GAAALO CCCCS(=O)(=O)N1CCN(C(=O)C[NH+](C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000082148539 222309966 /nfs/dbraw/zinc/30/99/66/222309966.db2.gz WEGZPZLTXRIMSS-OLZOCXBDSA-N 1 2 381.520 -1.012 50 0 GAAALO CS(=O)(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@@H]1CNC(=O)N1)CC2 ZINC000091364631 571004704 /nfs/dbraw/zinc/00/47/04/571004704.db2.gz QEJQBGGJTWLCDT-NSHDSACASA-N 1 2 382.446 -1.274 50 0 GAAALO CS(=O)(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@H]1CNC(=O)N1)CC2 ZINC000091364632 571004671 /nfs/dbraw/zinc/00/46/71/571004671.db2.gz QEJQBGGJTWLCDT-LLVKDONJSA-N 1 2 382.446 -1.274 50 0 GAAALO CS(=O)(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)Cn1cnnn1)CC2 ZINC000091526186 571012748 /nfs/dbraw/zinc/01/27/48/571012748.db2.gz ZRHFNXRMLBRRRY-UHFFFAOYSA-N 1 2 380.434 -1.268 50 0 GAAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@@H]1CNC(=O)N1)CC2 ZINC000091713113 571027426 /nfs/dbraw/zinc/02/74/26/571027426.db2.gz BLTVMWFZZCAAAY-LBPRGKRZSA-N 1 2 376.417 -1.060 50 0 GAAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@H]1CNC(=O)N1)CC2 ZINC000091713114 571027350 /nfs/dbraw/zinc/02/73/50/571027350.db2.gz BLTVMWFZZCAAAY-GFCCVEGCSA-N 1 2 376.417 -1.060 50 0 GAAALO C[C@@H]1CCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000095465721 530173827 /nfs/dbraw/zinc/17/38/27/530173827.db2.gz KCGJLOZVHXDNKM-CQSZACIVSA-N 1 2 395.551 -1.317 50 0 GAAALO C[C@H]1CCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000095465722 530174229 /nfs/dbraw/zinc/17/42/29/530174229.db2.gz KCGJLOZVHXDNKM-AWEZNQCLSA-N 1 2 395.551 -1.317 50 0 GAAALO COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)Cn1nnnc1N)CC2 ZINC000095513219 208213148 /nfs/dbraw/zinc/21/31/48/208213148.db2.gz WJLRPGYCUSSMRP-UHFFFAOYSA-N 1 2 389.420 -1.473 50 0 GAAALO CCNC(=O)[C@@H]1C[C@H](NC(=O)CN2C(=O)CNC2=O)CN1Cc1[nH]cc[nH+]1 ZINC000096167006 208284753 /nfs/dbraw/zinc/28/47/53/208284753.db2.gz ZJHYPMFGYUWLTJ-QWRGUYRKSA-N 1 2 377.405 -1.843 50 0 GAAALO CN1c2ccccc2[C@H](NC(=O)C(=O)NC[C@H](O)C[NH+]2CCOCC2)C1=O ZINC000101681532 570830357 /nfs/dbraw/zinc/83/03/57/570830357.db2.gz PJDGGXXDRNMEGV-WFASDCNBSA-N 1 2 376.413 -1.370 50 0 GAAALO CN1c2ccccc2[C@H](NC(=O)C(=O)NC[C@@H](O)C[NH+]2CCOCC2)C1=O ZINC000101681538 570830170 /nfs/dbraw/zinc/83/01/70/570830170.db2.gz PJDGGXXDRNMEGV-DOMZBBRYSA-N 1 2 376.413 -1.370 50 0 GAAALO O=C(NCc1nnnn1-c1ccccc1)N1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000584902383 570271736 /nfs/dbraw/zinc/27/17/36/570271736.db2.gz OMMUGUSTVWFLML-QWHCGFSZSA-N 1 2 377.430 -1.057 50 0 GAAALO