smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1c2ccccc2C(c2ccc(C(N)=O)cc2)=N[C@@H](NC(=O)CCc2ccc(N)cc2)C1=O ZINC000013487021 562967615 /nfs/dbraw/zinc/96/76/15/562967615.db2.gz YOWZALUENUBIDQ-RUZDIDTESA-N 0 0 455.518 2.257 1 10 JECFRN COC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCc3ccc(O)c(O)c3)n(C)c2)n(C)c1 ZINC000043018498 563164723 /nfs/dbraw/zinc/16/47/23/563164723.db2.gz MXLHWXDSYORODB-UHFFFAOYSA-N 0 0 455.471 2.178 1 10 JECFRN COc1ccc(N2CCN(C(=O)CSc3nnc(Cn4nnc5ccccc54)n3C)CC2)cc1 ZINC000000919833 562919500 /nfs/dbraw/zinc/91/95/00/562919500.db2.gz ILLJZKAXMGBHEG-UHFFFAOYSA-N 0 0 478.582 2.058 3 10 JECFRN COc1ccc(N2CCN(C(=O)[C@H](CCSC)NC3=NS(=O)(=O)c4ccccc43)CC2)cc1 ZINC000004057959 562932126 /nfs/dbraw/zinc/93/21/26/562932126.db2.gz YGZICXHXLWTFPR-FQEVSTJZSA-N 0 0 488.635 2.204 3 10 JECFRN CO[C@]12[C@H]3N[C@H]3CN1c1c(c(O)c(/N=N/C(=O)c3cccs3)c(C)c1O)[C@H]2COC(N)=O ZINC000053122858 563205003 /nfs/dbraw/zinc/20/50/03/563205003.db2.gz NWCKXPDIJMYVSS-SAMVRTPHSA-N 0 0 459.484 2.087 1 10 JECFRN O=C(NCCN1CCCC1)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCN3CCCC3)cc1C2=O ZINC000029059983 563093812 /nfs/dbraw/zinc/09/38/12/563093812.db2.gz NXWHGLPNNOWVTN-UHFFFAOYSA-N 0 0 488.588 2.113 1 10 JECFRN CCCC1(CCC)OC(=O)[C@]2(C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1 ZINC000045387656 563194756 /nfs/dbraw/zinc/19/47/56/563194756.db2.gz UMGVVIKVKHHXOR-ODVZAHPFSA-N 0 0 450.484 2.147 1 10 JECFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(O)c(O)c4)CC3)c(F)c2)C(=O)O1 ZINC000026849616 563037293 /nfs/dbraw/zinc/03/72/93/563037293.db2.gz WMQOJOHNMNJJJG-CZXUKVBWSA-N 0 0 498.511 2.060 1 10 JECFRN O=[N+]([O-])c1ccc2c(c1)nc1ccccc1c2Nc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000049802265 563204017 /nfs/dbraw/zinc/20/40/17/563204017.db2.gz DYJJMCQEJOMEAC-JRBASJLZSA-N 0 0 493.472 2.219 1 10 JECFRN N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCO)cccc32)cc1 ZINC000005742192 562934735 /nfs/dbraw/zinc/93/47/35/562934735.db2.gz AUTMXMFUXGDCLM-UHFFFAOYSA-N 0 0 478.534 2.025 1 10 JECFRN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O ZINC000027870623 563052399 /nfs/dbraw/zinc/05/23/99/563052399.db2.gz GKXGYVWXTHJRBL-MJBXVCDLSA-N 0 0 453.452 2.087 1 10 JECFRN NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(CCCC(=O)N3CCOCC3)c3ccccc13)C(=O)N2 ZINC000013538984 562972998 /nfs/dbraw/zinc/97/29/98/562972998.db2.gz JKADGPOGQFJHIW-STZFKDTASA-N 0 0 494.573 2.420 1 10 JECFRN O=S(=O)(c1ccc(O)c(O)c1)N(Cc1ccccc1)S(=O)(=O)c1ccc(O)c(O)c1 ZINC000045365972 563193052 /nfs/dbraw/zinc/19/30/52/563193052.db2.gz VNNYASHPQGTDOU-UHFFFAOYSA-N 0 0 451.478 2.089 1 10 JECFRN C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000019848377 525819244 /nfs/dbraw/zinc/81/92/44/525819244.db2.gz URWVCMIOFGTMFO-GRXQJBFDSA-N 0 0 459.296 2.444 2 10 JECFRN CNCNc1cc(CC/C(C)=C(\CO)C[C@@]23O[C@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1 ZINC000085592683 560065616 /nfs/dbraw/zinc/06/56/16/560065616.db2.gz HXVICMRFRYCESY-GMFMHPDQSA-N 0 0 479.533 2.062 1 10 biogenic,in-vitro JECFRN COc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2C)cc1 ZINC000033493163 563110606 /nfs/dbraw/zinc/11/06/06/563110606.db2.gz SLEOZLDFZRWZEA-CVUIOODXSA-N 0 0 460.512 2.103 1 10 JECFRN Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)OCCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O ZINC000038145228 563131631 /nfs/dbraw/zinc/13/16/31/563131631.db2.gz GKXGYVWXTHJRBL-IHRRRGAJSA-N 0 0 453.452 2.087 1 10 JECFRN Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)OCCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O ZINC000038145230 563131642 /nfs/dbraw/zinc/13/16/42/563131642.db2.gz GKXGYVWXTHJRBL-RDBSUJKOSA-N 0 0 453.452 2.087 1 10 JECFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC(=O)N2CCCC2)c1=O ZINC000045253787 563182256 /nfs/dbraw/zinc/18/22/56/563182256.db2.gz CBYYNSKRRKXPFV-UHFFFAOYSA-N 0 0 466.542 2.323 1 10 JECFRN CCN(CC)CC(=O)Nc1ccc(NC(=O)CN(CC)CC)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000027745972 563051154 /nfs/dbraw/zinc/05/11/54/563051154.db2.gz JYUXPVMJLJFJBW-UHFFFAOYSA-N 0 0 496.564 2.434 1 10 JECFRN Cn1cc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1C(=O)NCCC[NH+](C)C ZINC000031909665 563109117 /nfs/dbraw/zinc/10/91/17/563109117.db2.gz ANCRTFGULDCQCO-UHFFFAOYSA-N 0 0 494.573 2.283 1 10 JECFRN CC[C@@]1(C(=O)NCCN2CCSCC2)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000040897292 563154173 /nfs/dbraw/zinc/15/41/73/563154173.db2.gz WEJBFNHWDVALPR-AREMUKBSSA-N 0 0 490.585 2.366 1 10 JECFRN CO[C@]12[C@H]3N[C@H]3CN1c1c(c(O)c(/N=N/C(=O)c3ccccc3)c(C)c1O)[C@H]2COC(N)=O ZINC000053267535 563205451 /nfs/dbraw/zinc/20/54/51/563205451.db2.gz AIHJNUMHUZYQKU-QVZVDNSVSA-N 0 0 453.455 2.026 1 10 JECFRN COc1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1 ZINC000004790130 524409085 /nfs/dbraw/zinc/40/90/85/524409085.db2.gz GCBXUJILBSMDQI-UHFFFAOYSA-N 0 0 456.930 2.481 3 10 JECFRN C=C1C(NCC(=O)N2CCN(c3ccc(OC)cc3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000004056640 562932064 /nfs/dbraw/zinc/93/20/64/562932064.db2.gz BJCDXFNDKUTXAY-UHFFFAOYSA-N 0 0 468.579 2.415 3 10 JECFRN CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1 ZINC000006578122 562937960 /nfs/dbraw/zinc/93/79/60/562937960.db2.gz JZFNWIRUUILKLS-UHFFFAOYSA-N 0 0 470.595 2.354 3 10 JECFRN C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(C)=O)C(=O)OC ZINC000045339405 563191079 /nfs/dbraw/zinc/19/10/79/563191079.db2.gz JWEUDCHKYJCDJD-XPVAGYAJSA-N 0 0 454.523 2.212 1 10 JECFRN CCc1cc(NCCO)c2c(O)c3c(c(O)c2c1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000013366518 562962116 /nfs/dbraw/zinc/96/21/16/562962116.db2.gz QZOYVKFIBGXGPC-UHFFFAOYSA-N 0 0 451.431 2.485 1 10 JECFRN O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(O)c(O)c1 ZINC000015942294 563012527 /nfs/dbraw/zinc/01/25/27/563012527.db2.gz MEYDUKGABNYNCY-UHFFFAOYSA-N 0 0 455.330 2.050 3 10 JECFRN O=C(/C=C/c1ccc(Cl)cc1)N1CCN(CCCNC(=O)c2cc(O)c(O)c(O)c2)CC1 ZINC000058581478 563207764 /nfs/dbraw/zinc/20/77/64/563207764.db2.gz YWVSPIGQVJXOQY-QPJJXVBHSA-N 0 0 459.930 2.434 1 10 JECFRN CCC[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 ZINC000012469564 520947532 /nfs/dbraw/zinc/94/75/32/520947532.db2.gz RLSPUGROUIKIDX-UECWXEIQSA-N 0 0 454.479 2.483 1 10 JECFRN O=C1c2c(ccc(O)c2O)CN1N(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000028966962 563089462 /nfs/dbraw/zinc/08/94/62/563089462.db2.gz IVUIJNADPLDCOE-UHFFFAOYSA-N 0 0 496.469 2.327 1 10 JECFRN CN1c2ccccc2C(c2ccc(C(N)=O)cc2)=N[C@H](NC(=O)CCc2ccc(N)cc2)C1=O ZINC000013487020 562967614 /nfs/dbraw/zinc/96/76/14/562967614.db2.gz YOWZALUENUBIDQ-VWLOTQADSA-N 0 0 455.518 2.257 1 10 JECFRN O=C(/C=C/c1ccc(O)c(O)c1)OCCn1cc(COC(=O)/C=C/c2ccc(O)c(O)c2)nn1 ZINC000040865883 563151062 /nfs/dbraw/zinc/15/10/62/563151062.db2.gz PDDFHNASJYTIQF-FCXRPNKRSA-N 0 0 467.434 2.114 1 10 JECFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NCCN2CCOCC2)c1=O ZINC000043122759 563167743 /nfs/dbraw/zinc/16/77/43/563167743.db2.gz JURNIMBDYZFIHX-UHFFFAOYSA-N 0 0 468.558 2.033 1 10 JECFRN CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc(C)cc2cc3c(c(O)c21)C(=O)c1c(O)cccc1C3=O ZINC000049069070 563201028 /nfs/dbraw/zinc/20/10/28/563201028.db2.gz DDAFXQZMYKLUIV-XEOGOGAXSA-N 0 0 480.469 2.195 1 10 in-vitro JECFRN COc1ccc(N2CCN(CCCNS(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1 ZINC000059727171 563209191 /nfs/dbraw/zinc/20/91/91/563209191.db2.gz CVFNZNIPHCSOQB-JLHYYAGUSA-N 0 0 463.604 2.015 3 10 JECFRN COc1ccc(N2CCN(C(=O)[C@@H](CCSC)NC3=NS(=O)(=O)c4ccccc43)CC2)cc1 ZINC000004057958 562932153 /nfs/dbraw/zinc/93/21/53/562932153.db2.gz YGZICXHXLWTFPR-HXUWFJFHSA-N 0 0 488.635 2.204 3 10 JECFRN COc1ccc2c(c1)c(/C=C1/c3cc(S(N)(=O)=O)ccc3NC1=O)cn2CCCC(N)=O ZINC000013538970 562972929 /nfs/dbraw/zinc/97/29/29/562972929.db2.gz YJHSHAAGDWUFBT-NVMNQCDNSA-N 0 0 454.508 2.056 1 10 JECFRN CCCC1(CCC)OC(=O)[C@@]2(C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1 ZINC000040873272 563151690 /nfs/dbraw/zinc/15/16/90/563151690.db2.gz UMGVVIKVKHHXOR-LWTLTYONSA-N 0 0 450.484 2.147 1 10 JECFRN O=C(/C=C/c1ccccc1Cl)N1CCN(CCCNC(=O)c2cc(O)c(O)c(O)c2)CC1 ZINC000058591025 563208119 /nfs/dbraw/zinc/20/81/19/563208119.db2.gz ZAGDTSBTYNGUEB-VOTSOKGWSA-N 0 0 459.930 2.434 1 10 JECFRN Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O ZINC000027870610 563052417 /nfs/dbraw/zinc/05/24/17/563052417.db2.gz GKXGYVWXTHJRBL-MCIONIFRSA-N 0 0 453.452 2.087 1 10 JECFRN O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccc(O)c(O)c1 ZINC000033972885 563111475 /nfs/dbraw/zinc/11/14/75/563111475.db2.gz LCKMPEWFJRROEA-JOCSGSGBSA-N 0 0 478.501 2.314 1 10 JECFRN COc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCOCC2)c(O)c(N2CCOCC2)c1 ZINC000040564796 563145396 /nfs/dbraw/zinc/14/53/96/563145396.db2.gz HOLWFUJZACRBDS-UHFFFAOYSA-N 0 0 479.537 2.265 1 10 JECFRN Nc1ccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 ZINC000040898781 563154380 /nfs/dbraw/zinc/15/43/80/563154380.db2.gz NDNZQISCWWLCBH-FQEVSTJZSA-N 0 0 451.506 2.347 1 10 JECFRN