smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)C1 ZINC000021710897 524081771 /nfs/dbraw/zinc/08/17/71/524081771.db2.gz RJVBWGKWBSXJNJ-GOSISDBHSA-N -1 1 457.596 3.383 10 0 JGAEMM O=C(CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc21)N[C@H]1CCCc2ccccc21 ZINC000009153220 554942362 /nfs/dbraw/zinc/94/23/62/554942362.db2.gz MQAUMQXEPBEANJ-QFIPXVFZSA-N -1 1 491.569 3.407 10 0 JGAEMM O=C(CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc21)N[C@@H]1CCCc2ccccc21 ZINC000009153219 554942353 /nfs/dbraw/zinc/94/23/53/554942353.db2.gz MQAUMQXEPBEANJ-JOCHJYFZSA-N -1 1 491.569 3.407 10 0 JGAEMM Cc1oc(-c2ccccc2[N-]S(=O)(=O)Cc2ccccc2)nc1CNC(=O)CCn1cccn1 ZINC000011783188 555814222 /nfs/dbraw/zinc/81/42/22/555814222.db2.gz NFTLEZOAMYDTEI-UHFFFAOYSA-N -1 1 479.562 3.495 10 0 JGAEMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]CC1CCCCC1)CN(C(=O)c1cncs1)CC2 ZINC000015068357 555868355 /nfs/dbraw/zinc/86/83/55/555868355.db2.gz ITKTYOCYAKJOLE-UHFFFAOYSA-N -1 1 483.637 3.048 10 0 JGAEMM COc1cc([C@H]2Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)cc5)oc-4c3O[C@@H]2CO)ccc1O ZINC000014686472 563006284 /nfs/dbraw/zinc/00/62/84/563006284.db2.gz POVCYOFRCMBMKD-XMSQKQJNSA-N -1 1 480.425 3.164 10 0 in-vivo JGAEMM COc1cc([C@H]2Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3O[C@@H]2CO)ccc1O ZINC000014686472 563006285 /nfs/dbraw/zinc/00/62/85/563006285.db2.gz POVCYOFRCMBMKD-XMSQKQJNSA-N -1 1 480.425 3.164 10 0 in-vivo JGAEMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccc(F)cc1)CN(C(=O)C1=CCCC1)CC2 ZINC000012148992 555920638 /nfs/dbraw/zinc/92/06/38/555920638.db2.gz HHEPOOUPDZZAQE-UHFFFAOYSA-N -1 1 478.567 3.147 10 0 JGAEMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]C1CCCC1)CN(Cc1cccc(F)c1)CC2 ZINC000014880135 521788597 /nfs/dbraw/zinc/78/85/97/521788597.db2.gz UHTWQQQZKCCFII-UHFFFAOYSA-N -1 1 452.573 3.453 10 0 JGAEMM CNC(=O)[C@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)C1 ZINC000021710900 524116667 /nfs/dbraw/zinc/11/66/67/524116667.db2.gz RJVBWGKWBSXJNJ-SFHVURJKSA-N -1 1 457.596 3.383 10 0 JGAEMM CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000096295585 569740083 /nfs/dbraw/zinc/74/00/83/569740083.db2.gz AVFNOVSOPSLEMM-INIZCTEOSA-N -1 1 494.549 3.251 10 0 JGAEMM O=S(=O)(c1cc(O)ccc1[O-])c1cccc2c1cccc2S(=O)(=O)c1cc(O)ccc1O ZINC000015769700 563011734 /nfs/dbraw/zinc/01/17/34/563011734.db2.gz QQILNJKVNOAUNH-UHFFFAOYSA-N -1 1 472.496 3.328 10 0 JGAEMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccc(Cl)cc1)CN(C(=O)C(C)C)CC2 ZINC000014888143 521790963 /nfs/dbraw/zinc/79/09/63/521790963.db2.gz DBEGVVYQQAAQLM-UHFFFAOYSA-N -1 1 471.000 3.207 10 0 JGAEMM Cc1ccc(C(=O)Nc2cnc(N3CCC(CCN4CCOCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064978865 526227518 /nfs/dbraw/zinc/22/75/18/526227518.db2.gz AUALVGMYNKNKAK-UHFFFAOYSA-N -1 1 452.555 3.279 10 0 JGAEMM C[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cccc(-c3ccccc3F)c1)C2 ZINC000014985460 522316814 /nfs/dbraw/zinc/31/68/14/522316814.db2.gz JFXLRWFVIZNLMS-UHFFFAOYSA-N -1 1 488.562 3.447 10 0 JGAEMM O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CCC(CCN2CCOCC2)CC1 ZINC000064978868 526351648 /nfs/dbraw/zinc/35/16/48/526351648.db2.gz YPAWWZGQZQLHKG-UHFFFAOYSA-N -1 1 456.518 3.110 10 0 JGAEMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc2n(C)c1=O ZINC000065029649 569651957 /nfs/dbraw/zinc/65/19/57/569651957.db2.gz AACPHXKGYUCKPW-UHFFFAOYSA-N -1 1 461.503 3.395 10 0 JGAEMM CCCc1nn2c(nc(CSc3nc(-c4ccc(C)cc4)nc4cc(=O)[n-]n43)cc2=O)s1 ZINC000021537185 521559399 /nfs/dbraw/zinc/55/93/99/521559399.db2.gz JCZVZZFJMDTXHL-UHFFFAOYSA-N -1 1 465.564 3.102 10 0 JGAEMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccccc1F)CN(C(=O)c1ccccc1)CC2 ZINC000012217530 521792472 /nfs/dbraw/zinc/79/24/72/521792472.db2.gz LXWCUBWRUVJKTJ-UHFFFAOYSA-N -1 1 488.562 3.351 10 0 JGAEMM Cc1cccc(C(=O)Nc2cnc(N3CCC(CCN4CCOCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000064978870 524222199 /nfs/dbraw/zinc/22/21/99/524222199.db2.gz AZEJPDLPMRWYKW-UHFFFAOYSA-N -1 1 452.555 3.279 10 0 JGAEMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2nonc2NC(=O)c2ccc(Cl)cc2Cl)n1 ZINC000020595824 555839035 /nfs/dbraw/zinc/83/90/35/555839035.db2.gz JHWTZHXVXGWTCX-UHFFFAOYSA-N -1 1 483.337 3.395 10 0 JGAEMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]C1CCCC1)CN(C(=O)c1ccc(F)cc1F)CC2 ZINC000012052286 555896768 /nfs/dbraw/zinc/89/67/68/555896768.db2.gz NEWPZNJUKAFDOB-UHFFFAOYSA-N -1 1 484.546 3.232 10 0 JGAEMM COc1cc([C@H]2Oc3ccc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)cc3O[C@@H]2CO)ccc1O ZINC000004097705 522964670 /nfs/dbraw/zinc/96/46/70/522964670.db2.gz CRPGUMMYQABYES-DNVKUUNQSA-N -1 1 466.442 3.392 10 0 endogenous,in-man JGAEMM Cc1ccccc1C(=O)Nc1cnc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)[O-])c1 ZINC000064978869 525066451 /nfs/dbraw/zinc/06/64/51/525066451.db2.gz AYQUZZRRMHOWMA-UHFFFAOYSA-N -1 1 452.555 3.279 10 0 JGAEMM O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCC(CCN2CCOCC2)CC1 ZINC000064978867 526351462 /nfs/dbraw/zinc/35/14/62/526351462.db2.gz YRUGOKJCOCDDAO-UHFFFAOYSA-N -1 1 456.518 3.110 10 0 JGAEMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccc(F)cc1)CN(C(=O)C(C)(C)C)CC2 ZINC000012333702 521792261 /nfs/dbraw/zinc/79/22/61/521792261.db2.gz FRFLHKAGVDNXQT-UHFFFAOYSA-N -1 1 468.572 3.083 10 0 JGAEMM COCCCNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)CC1 ZINC000013357151 555384059 /nfs/dbraw/zinc/38/40/59/555384059.db2.gz NVVYDPFZTGBOCX-UHFFFAOYSA-N -1 1 494.013 3.146 10 0 JGAEMM