smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(=O)[n-]c(SCC(=O)N(CCCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1 ZINC000514292009 1066265121 /nfs/dbraw/zinc/26/51/21/1066265121.db2.gz KXVZYAYYYNAJBJ-UHFFFAOYSA-N -1 1 514.608 2.189 20 0 KEADMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000514296798 1066246778 /nfs/dbraw/zinc/24/67/78/1066246778.db2.gz OEMPKUNUJVPVKU-JOCHJYFZSA-N -1 1 515.588 2.112 20 0 KEADMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000514296801 1066245949 /nfs/dbraw/zinc/24/59/49/1066245949.db2.gz OEMPKUNUJVPVKU-QFIPXVFZSA-N -1 1 515.588 2.112 20 0 KEADMM Cc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000514297006 1066245432 /nfs/dbraw/zinc/24/54/32/1066245432.db2.gz MABLAGHFWCTYPK-UHFFFAOYSA-N -1 1 501.652 2.221 20 0 KEADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CN(C)CC(=O)Nc3c(C)cc(C)cc3C)nc(=O)c12 ZINC000514300832 1066263059 /nfs/dbraw/zinc/26/30/59/1066263059.db2.gz RWPLXPDVARGFEK-UHFFFAOYSA-N -1 1 500.577 2.482 20 0 KEADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CN3CCN(Cc4ccc(Cl)cc4)CC3)nc(=O)c12 ZINC000514300848 1066263515 /nfs/dbraw/zinc/26/35/15/1066263515.db2.gz SIGCYKWHRPWCMO-UHFFFAOYSA-N -1 1 504.996 2.458 20 0 KEADMM Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])cc1S(=O)(=O)N1CCCCC1 ZINC000514301309 1066271397 /nfs/dbraw/zinc/27/13/97/1066271397.db2.gz YULLFSSOMBMCRB-UHFFFAOYSA-N -1 1 523.633 2.148 20 0 KEADMM CN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3[O-])CC2)CC1 ZINC000514302266 1066271307 /nfs/dbraw/zinc/27/13/07/1066271307.db2.gz NUSBJHGWKCIGEE-UHFFFAOYSA-N -1 1 556.472 2.201 20 0 KEADMM COc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000514380928 1066274869 /nfs/dbraw/zinc/27/48/69/1066274869.db2.gz RUEQTXVKEDNCKE-UHFFFAOYSA-N -1 1 543.689 2.455 20 0 KEADMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC ZINC000514384486 1066304808 /nfs/dbraw/zinc/30/48/08/1066304808.db2.gz STNATCDZHYKGIF-UHFFFAOYSA-N -1 1 500.595 2.314 20 0 KEADMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)cc1 ZINC000514384555 1066304393 /nfs/dbraw/zinc/30/43/93/1066304393.db2.gz PSHMGLGFCCVOMK-UHFFFAOYSA-N -1 1 500.621 2.266 20 0 KEADMM Cc1c(C)c(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c(C)c1C ZINC000514384888 1066303142 /nfs/dbraw/zinc/30/31/42/1066303142.db2.gz VPJJBCHNHSQRPD-IBGZPJMESA-N -1 1 500.664 2.495 20 0 KEADMM Cc1c(C)c(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c(C)c1C ZINC000514384889 1066303356 /nfs/dbraw/zinc/30/33/56/1066303356.db2.gz VPJJBCHNHSQRPD-LJQANCHMSA-N -1 1 500.664 2.495 20 0 KEADMM COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)C1 ZINC000514387359 1066307556 /nfs/dbraw/zinc/30/75/56/1066307556.db2.gz DZROZAJEIMRZAN-KRWDZBQOSA-N -1 1 521.617 2.188 20 0 KEADMM COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)C1 ZINC000514387360 1066307725 /nfs/dbraw/zinc/30/77/25/1066307725.db2.gz DZROZAJEIMRZAN-QGZVFWFLSA-N -1 1 521.617 2.188 20 0 KEADMM Cc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000514388797 1066315903 /nfs/dbraw/zinc/31/59/03/1066315903.db2.gz ZNYAIADAAFARAQ-UHFFFAOYSA-N -1 1 501.652 2.221 20 0 KEADMM COCCNC(=O)CN1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1 ZINC000514389086 1066315116 /nfs/dbraw/zinc/31/51/16/1066315116.db2.gz YMEBXMBDPVSJJR-UHFFFAOYSA-N -1 1 529.446 2.315 20 0 KEADMM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)cc2)cc1 ZINC000514389832 1066319471 /nfs/dbraw/zinc/31/94/71/1066319471.db2.gz OGXKBJPHYWAYAP-UHFFFAOYSA-N -1 1 512.632 2.460 20 0 KEADMM O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000514390263 1066317920 /nfs/dbraw/zinc/31/79/20/1066317920.db2.gz DGOLQGMJSJKLPD-UHFFFAOYSA-N -1 1 507.634 2.363 20 0 KEADMM CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])ccc1OC ZINC000514390787 1066320975 /nfs/dbraw/zinc/32/09/75/1066320975.db2.gz VKYHBLDRXJQMCZ-UHFFFAOYSA-N -1 1 511.622 2.468 20 0 KEADMM O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000514390849 1066320536 /nfs/dbraw/zinc/32/05/36/1066320536.db2.gz DJUCCZSHAANELV-UHFFFAOYSA-N -1 1 563.698 2.331 20 0 KEADMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccccc2)c1 ZINC000514391903 1066296608 /nfs/dbraw/zinc/29/66/08/1066296608.db2.gz SFLNMAFJHHYEOJ-GOSISDBHSA-N -1 1 515.679 2.461 20 0 KEADMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccccc2)c1 ZINC000514391904 1066296654 /nfs/dbraw/zinc/29/66/54/1066296654.db2.gz SFLNMAFJHHYEOJ-SFHVURJKSA-N -1 1 515.679 2.461 20 0 KEADMM C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])c1 ZINC000514392432 1066340291 /nfs/dbraw/zinc/34/02/91/1066340291.db2.gz WWSLFDAVAYNHGR-KRWDZBQOSA-N -1 1 523.633 2.229 20 0 KEADMM C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])c1 ZINC000514392434 1066340501 /nfs/dbraw/zinc/34/05/01/1066340501.db2.gz WWSLFDAVAYNHGR-QGZVFWFLSA-N -1 1 523.633 2.229 20 0 KEADMM Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])c(C)c1C ZINC000514392519 1066340777 /nfs/dbraw/zinc/34/07/77/1066340777.db2.gz YHWSBVQOCOFFFH-UHFFFAOYSA-N -1 1 539.676 2.262 20 0 KEADMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000514392780 1066339795 /nfs/dbraw/zinc/33/97/95/1066339795.db2.gz BPEXDOQQJHBGTM-UHFFFAOYSA-N -1 1 536.555 2.062 20 0 KEADMM COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000514392858 1066339915 /nfs/dbraw/zinc/33/99/15/1066339915.db2.gz FKZIJOBXAFAVKM-UHFFFAOYSA-N -1 1 519.624 2.082 20 0 KEADMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000514393228 1066338792 /nfs/dbraw/zinc/33/87/92/1066338792.db2.gz SSFUOGGOBQWYRN-UHFFFAOYSA-N -1 1 578.013 2.465 20 0 KEADMM CCOc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCCC1 ZINC000514393881 1066343224 /nfs/dbraw/zinc/34/32/24/1066343224.db2.gz AIUWGCOXPORCRZ-UHFFFAOYSA-N -1 1 529.662 2.111 20 0 KEADMM CCS(=O)(=O)N1CCC(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1 ZINC000514401489 1066331023 /nfs/dbraw/zinc/33/10/23/1066331023.db2.gz WRSPPQSAFWDCRS-UHFFFAOYSA-N -1 1 509.606 2.259 20 0 KEADMM COc1cc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1[N-]S(C)(=O)=O ZINC000514401633 1066330337 /nfs/dbraw/zinc/33/03/37/1066330337.db2.gz ARGVGOMXQNPUHT-UHFFFAOYSA-N -1 1 527.621 2.315 20 0 KEADMM COc1cc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)ccc1[N-]S(C)(=O)=O ZINC000514401803 1066330363 /nfs/dbraw/zinc/33/03/63/1066330363.db2.gz FDVQZFFSEAZNNA-FQEVSTJZSA-N -1 1 509.606 2.451 20 0 KEADMM COc1cc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)ccc1[N-]S(C)(=O)=O ZINC000514401804 1066330287 /nfs/dbraw/zinc/33/02/87/1066330287.db2.gz FDVQZFFSEAZNNA-HXUWFJFHSA-N -1 1 509.606 2.451 20 0 KEADMM CCCCCN(C(=O)CCC(=O)Nc1n[n-]c(C(F)(F)F)n1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514401852 1066329957 /nfs/dbraw/zinc/32/99/57/1066329957.db2.gz GWIDXCKJJPLHPN-UHFFFAOYSA-N -1 1 502.498 2.410 20 0 KEADMM COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])CC1 ZINC000514401936 1066329314 /nfs/dbraw/zinc/32/93/14/1066329314.db2.gz CIKAZKMTNFIPNX-UHFFFAOYSA-N -1 1 551.643 2.003 20 0 KEADMM CS(=O)(=O)NC1(CNC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)CCCCC1 ZINC000514402032 1066329239 /nfs/dbraw/zinc/32/92/39/1066329239.db2.gz KADVNLOWJWLBGW-UHFFFAOYSA-N -1 1 523.633 2.241 20 0 KEADMM COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1[N-]S(C)(=O)=O ZINC000514402038 1066329263 /nfs/dbraw/zinc/32/92/63/1066329263.db2.gz KDTBKENHXYCYBI-UHFFFAOYSA-N -1 1 509.606 2.309 20 0 KEADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3ccc(S(=O)(=O)N4CCCCC4)cn3)nc(=O)c12 ZINC000514404320 1066334916 /nfs/dbraw/zinc/33/49/16/1066334916.db2.gz BSWOLYRFBAXSDU-UHFFFAOYSA-N -1 1 552.656 2.349 20 0 KEADMM O=C(CN1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)c2)CC1)N1CCCC1 ZINC000514405127 1066349871 /nfs/dbraw/zinc/34/98/71/1066349871.db2.gz QDTRDLDODPXGCR-UHFFFAOYSA-N -1 1 528.631 2.029 20 0 KEADMM Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3[O-])CC2)cc1C ZINC000514405135 1066337397 /nfs/dbraw/zinc/33/73/97/1066337397.db2.gz QKTXLUGESIMYQK-UHFFFAOYSA-N -1 1 537.660 2.069 20 0 KEADMM