smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@@]1(c2ccc(O)c(O)c2)Oc2cc([O-])cc(O)c2C1=O ZINC000043152476 183341321 /nfs/dbraw/zinc/34/13/21/183341321.db2.gz LMUQMEDGLAEQEK-HNNXBMFYSA-N -1 1 304.254 1.584 40 10 biogenic,in-vitro DDCBMM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(O)cc3)cc2o1 ZINC000002211835 406683427 /nfs/dbraw/zinc/68/34/27/406683427.db2.gz VPFCGCILSJNAOZ-UHFFFAOYSA-N -1 1 306.299 1.628 40 10 DDCBMM O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@@H]1O ZINC000001689531 285016002 /nfs/dbraw/zinc/01/60/02/285016002.db2.gz VSJCDPYIMBSOKN-CABCVRRESA-N -1 1 304.254 1.186 40 10 biogenic,in-vitro DDCBMM CC[C@@H](C)Oc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000408601168 418809640 /nfs/dbraw/zinc/80/96/40/418809640.db2.gz IWOORFWIDNVSQL-SECBINFHSA-N -1 1 304.371 1.778 40 10 DDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(N2CCCCC2)cc1 ZINC000408961653 418811252 /nfs/dbraw/zinc/81/12/52/418811252.db2.gz 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407210843 /nfs/dbraw/zinc/21/08/43/407210843.db2.gz ASHTWBZQBQOVFH-UPHRSURJSA-N -1 1 303.299 1.906 40 10 DDCBMM O=C1C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc([O-])cc(O)c21 ZINC000033980813 406964226 /nfs/dbraw/zinc/96/42/26/406964226.db2.gz UMVWYQXKBPJMOF-HNNXBMFYSA-N -1 1 302.238 1.395 40 10 in-vitro DDCBMM O=C1c2ccc([O-])cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O ZINC000001689533 285016004 /nfs/dbraw/zinc/01/60/04/285016004.db2.gz VSJCDPYIMBSOKN-LSDHHAIUSA-N -1 1 304.254 1.186 40 10 biogenic,in-vitro DDCBMM CO[C@]1(c2ccc(O)c(O)c2)Oc2cc([O-])cc(O)c2C1=O ZINC000043152477 183341700 /nfs/dbraw/zinc/34/17/00/183341700.db2.gz LMUQMEDGLAEQEK-OAHLLOKOSA-N -1 1 304.254 1.584 40 10 biogenic,in-vitro DDCBMM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)N(CC)C2=O)o1 ZINC000409389949 418813105 /nfs/dbraw/zinc/81/31/05/418813105.db2.gz BDTWMLXHHCKCJN-PKNBQFBNSA-N -1 1 321.402 1.772 40 10 DDCBMM COC(=O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000409351537 418813118 /nfs/dbraw/zinc/81/31/18/418813118.db2.gz UWFCMJBAFZGVJY-UXBLZVDNSA-N 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/nfs/dbraw/zinc/04/21/52/182042152.db2.gz QKLNQKLNDWKIIA-UHFFFAOYSA-N -1 1 318.383 1.431 40 10 DDCBMM O=C1C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc([O-])cc(O)c21 ZINC000033980812 406964806 /nfs/dbraw/zinc/96/48/06/406964806.db2.gz UMVWYQXKBPJMOF-OAHLLOKOSA-N -1 1 302.238 1.395 40 10 in-vitro DDCBMM O=C([O-])[C@H]1C[NH2+][C@@H](c2cc(Br)ccc2[O-])S1 ZINC000005630853 352114744 /nfs/dbraw/zinc/11/47/44/352114744.db2.gz XCCXTQUCIOYLPS-RKDXNWHRSA-N -1 1 304.165 1.943 40 10 DDCBMM Cn1c2nc(N=Nn3ccc4ccccc43)nc-2c([O-])n(C)c1=O ZINC000104312539 407350812 /nfs/dbraw/zinc/35/08/12/407350812.db2.gz RSBINIDCPAMMCB-VHEBQXMUSA-N -1 1 323.316 1.462 40 10 DDCBMM Cn1c2[n-]c(N=Nn3ccc4ccccc43)nc2c(=O)n(C)c1=O ZINC000104312539 407350813 /nfs/dbraw/zinc/35/08/13/407350813.db2.gz RSBINIDCPAMMCB-VHEBQXMUSA-N -1 1 323.316 1.462 40 10 DDCBMM CCOc1cc(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000408871357 418811113 /nfs/dbraw/zinc/81/11/13/418811113.db2.gz ZGTZYSQOHHVPSE-UHFFFAOYSA-N -1 1 310.762 1.653 40 10 DDCBMM COc1cc(C)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000408549588 418809437 /nfs/dbraw/zinc/80/94/37/418809437.db2.gz VHWQRAVWDKHAPM-UXBLZVDNSA-N -1 1 320.370 1.269 40 10 DDCBMM CN(C)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)[N-]C(=S)NC1=O ZINC000017085526 182075026 /nfs/dbraw/zinc/07/50/26/182075026.db2.gz PXFLKTHQDXZUHE-UHFFFAOYSA-N -1 1 320.330 1.415 40 10 DDCBMM CN(C)c1ccc([N+](=O)[O-])cc1/C=C1\C(=O)[N-]C(=S)NC1=O ZINC000017085526 182075027 /nfs/dbraw/zinc/07/50/27/182075027.db2.gz PXFLKTHQDXZUHE-UHFFFAOYSA-N -1 1 320.330 1.415 40 10 DDCBMM CN(C)c1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000017085526 182075030 /nfs/dbraw/zinc/07/50/30/182075030.db2.gz PXFLKTHQDXZUHE-UHFFFAOYSA-N -1 1 320.330 1.415 40 10 DDCBMM O=C([O-])[C@H]1C[NH2+][C@H](c2cc(Br)ccc2[O-])S1 ZINC000005630857 352114603 /nfs/dbraw/zinc/11/46/03/352114603.db2.gz XCCXTQUCIOYLPS-BDAKNGLRSA-N -1 1 304.165 1.943 40 10 DDCBMM O=C([O-])[C@@H]1C[NH2+][C@H](c2cc(Br)ccc2[O-])S1 ZINC000005630860 352114641 /nfs/dbraw/zinc/11/46/41/352114641.db2.gz XCCXTQUCIOYLPS-IUCAKERBSA-N -1 1 304.165 1.943 40 10 DDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc2c3c(cccc31)CC2 ZINC000408757489 280281459 /nfs/dbraw/zinc/28/14/59/280281459.db2.gz YBOJTUWFTOUUIV-UHFFFAOYSA-N -1 1 308.362 1.853 40 10 DDCBMM O=C1c2ccc([O-])cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O ZINC000100058917 285015951 /nfs/dbraw/zinc/01/59/51/285015951.db2.gz VSJCDPYIMBSOKN-HUUCEWRRSA-N -1 1 304.254 1.186 40 10 DDCBMM Cc1cc(N2CCCC2)ccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000408962619 280547776 /nfs/dbraw/zinc/54/77/76/280547776.db2.gz ZVBLJXZBGLYZKY-UHFFFAOYSA-N -1 1 315.398 1.510 40 10 DDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(C(F)(F)F)c1 ZINC000408884334 280281647 /nfs/dbraw/zinc/28/16/47/280281647.db2.gz YMKBTBIGHHHAKZ-UHFFFAOYSA-N -1 1 300.261 1.620 40 10 DDCBMM O=C([O-])[C@@H]1C[NH2+][C@@H](c2cc(Br)ccc2[O-])S1 ZINC000005630854 352114413 /nfs/dbraw/zinc/11/44/13/352114413.db2.gz XCCXTQUCIOYLPS-DTWKUNHWSA-N -1 1 304.165 1.943 40 10 DDCBMM CCCCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000143280279 354148983 /nfs/dbraw/zinc/14/89/83/354148983.db2.gz ASIOXTGOFQBYTR-UHFFFAOYSA-N -1 1 304.371 1.780 40 10 DDCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1O ZINC000408908778 418811816 /nfs/dbraw/zinc/81/18/16/418811816.db2.gz DAVPSEHDYZYRKP-RMKNXTFCSA-N -1 1 306.343 1.047 40 10 DDCBMM CN1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)C(=O)[N-]C1=S ZINC000408915528 277005660 /nfs/dbraw/zinc/00/56/60/277005660.db2.gz XCDLQDFVKGRWOM-RMKNXTFCSA-N -1 1 314.288 1.962 40 10 DDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(N2CCCC2)c(F)c1 ZINC000409063584 418812607 /nfs/dbraw/zinc/81/26/07/418812607.db2.gz CSNSYGNKVKKCQR-UHFFFAOYSA-N -1 1 319.361 1.340 40 10 DDCBMM CCn1c(C)cc(/C=C2\C(=O)[N-]C(=S)N(CC)C2=O)c1C ZINC000409391571 418813148 /nfs/dbraw/zinc/81/31/48/418813148.db2.gz JUYSOVFBNFETDI-XYOKQWHBSA-N -1 1 305.403 1.771 40 10 DDCBMM Cc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1[N+](=O)[O-] ZINC000408915798 280754205 /nfs/dbraw/zinc/75/42/05/280754205.db2.gz 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