smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(S(N)(=O)=O)cc2S(N)(=O)=O)cc1 ZINC000001655061 562923964 /nfs/dbraw/zinc/92/39/64/562923964.db2.gz HZCIUEQHULUTSW-UHFFFAOYSA-N -1 0 448.504 0.005 1 30 ICEFRM CO[C@@H]1[C@H](OC([O-])=NC(=O)c2ccccc2)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@]1(C)CO1 ZINC000003946253 562939708 /nfs/dbraw/zinc/93/97/08/562939708.db2.gz NQOWZGJHEMTLMB-RLBUUEIYSA-N -1 0 437.445 0.966 1 30 ICEFRM CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@H](OS(=O)(=O)[O-])C(=O)NO ZINC000013587641 562995784 /nfs/dbraw/zinc/99/57/84/562995784.db2.gz KWJWRCDEEFSKHE-AGIUHOORSA-N -1 0 438.499 0.819 1 30 ICEFRM COCC#CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)[O-] ZINC000013862454 563013014 /nfs/dbraw/zinc/01/30/14/563013014.db2.gz QIKCPSHYSFYKBM-MRXNPFEDSA-N -1 0 425.463 0.322 1 30 ICEFRM COCC#CC[C@H](NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)[O-] ZINC000013862455 563013032 /nfs/dbraw/zinc/01/30/32/563013032.db2.gz QIKCPSHYSFYKBM-INIZCTEOSA-N -1 0 425.463 0.322 1 30 ICEFRM CO[C@@H]1[C@H](OC([O-])=NC(=O)c2ccccc2)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@]1(C)CO1 ZINC000013908172 563013971 /nfs/dbraw/zinc/01/39/71/563013971.db2.gz NQOWZGJHEMTLMB-FTWGMDGFSA-N -1 0 437.445 0.966 1 30 ICEFRM N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)[O-])CCOCC3)cc12 ZINC000014960804 563016080 /nfs/dbraw/zinc/01/60/80/563016080.db2.gz ZHHDLYHTFLCWAS-UHFFFAOYSA-N -1 0 427.870 0.705 1 30 ICEFRM CO/N=C/c1ccc(OCC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Cl)CS[C@H]23)cc1 ZINC000026159745 563029211 /nfs/dbraw/zinc/02/92/11/563029211.db2.gz UQDNBBWCXKYDCI-GYONROCGSA-N -1 0 425.850 0.981 1 30 ICEFRM CSCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCS)C(=O)[O-] ZINC000026641440 563034387 /nfs/dbraw/zinc/03/43/87/563034387.db2.gz KRBTUDHWPUQLNH-CVEARBPZSA-N -1 0 425.576 0.782 1 30 ICEFRM CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCS)C(=O)[O-] ZINC000026641446 563034393 /nfs/dbraw/zinc/03/43/93/563034393.db2.gz KRBTUDHWPUQLNH-HOTGVXAUSA-N -1 0 425.576 0.782 1 30 ICEFRM CSCC[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCCS)C(=O)[O-] ZINC000026641449 563034384 /nfs/dbraw/zinc/03/43/84/563034384.db2.gz KRBTUDHWPUQLNH-HZPDHXFCSA-N -1 0 425.576 0.782 1 30 ICEFRM CSCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCCS)C(=O)[O-] ZINC000026641455 563034383 /nfs/dbraw/zinc/03/43/83/563034383.db2.gz KRBTUDHWPUQLNH-JKSUJKDBSA-N -1 0 425.576 0.782 1 30 ICEFRM O=C[C@H](CC(=O)[O-])NC(=O)[C@@H]1CC[C@@H]2CC[C@@H](NC(=O)OCc3ccccc3)C(=O)N21 ZINC000027073145 563039009 /nfs/dbraw/zinc/03/90/09/563039009.db2.gz XIRMOFASBSHNNU-NXOAAHMSSA-N -1 0 431.445 0.593 1 30 ICEFRM O=C[C@H](CC(=O)[O-])NC(=O)[C@@H]1CC[C@H]2CC[C@@H](NC(=O)OCc3ccccc3)C(=O)N21 ZINC000027073160 563038949 /nfs/dbraw/zinc/03/89/49/563038949.db2.gz XIRMOFASBSHNNU-HZMVEIRTSA-N -1 0 431.445 0.593 1 30 ICEFRM CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC(=O)[O-])C(=O)NO ZINC000027088013 563039205 /nfs/dbraw/zinc/03/92/05/563039205.db2.gz TYJBGENTPREPBV-PMPSAXMXSA-N -1 0 439.534 0.801 1 30 ICEFRM COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CC(=O)[O-])n2)[C@@H]1O ZINC000027208372 563040883 /nfs/dbraw/zinc/04/08/83/563040883.db2.gz ACJHIIWTYZPRPH-MOPGFXCFSA-N -1 0 430.417 0.138 1 30 ICEFRM C[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O ZINC000027216391 563041149 /nfs/dbraw/zinc/04/11/49/563041149.db2.gz KBEZFKLSXCLVNT-JZLHEVAFSA-N -1 0 443.503 0.537 1 30 ICEFRM CCCc1c(O)c(C(C)=O)ccc1OC[C@@H](O)C[NH2+][C@@H](CS)C(=O)NCC(=O)[O-] ZINC000027901619 563048371 /nfs/dbraw/zinc/04/83/71/563048371.db2.gz UHECNLNKYCUOPV-WFASDCNBSA-N -1 0 428.507 0.376 1 30 ICEFRM CCCc1c(O)c(C(C)=O)ccc1OC[C@H](O)C[NH2+][C@@H](CS)C(=O)NCC(=O)[O-] ZINC000027901625 563048379 /nfs/dbraw/zinc/04/83/79/563048379.db2.gz UHECNLNKYCUOPV-DOMZBBRYSA-N -1 0 428.507 0.376 1 30 ICEFRM CCCc1c(O)c(C(C)=O)ccc1OC[C@@H](O)C[NH2+][C@H](CS)C(=O)NCC(=O)[O-] ZINC000027901627 563048382 /nfs/dbraw/zinc/04/83/82/563048382.db2.gz UHECNLNKYCUOPV-SWLSCSKDSA-N -1 0 428.507 0.376 1 30 ICEFRM CCCc1c(O)c(C(C)=O)ccc1OC[C@H](O)C[NH2+][C@H](CS)C(=O)NCC(=O)[O-] ZINC000027901630 563048388 /nfs/dbraw/zinc/04/83/88/563048388.db2.gz UHECNLNKYCUOPV-IUODEOHRSA-N -1 0 428.507 0.376 1 30 ICEFRM CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C)/C(=C/C(=O)OC)S[C@@H]12)c1ccco1 ZINC000028233556 563051915 /nfs/dbraw/zinc/05/19/15/563051915.db2.gz XBYGLAILCRHDJI-FPJWXLKYSA-N -1 0 435.414 0.446 1 30 ICEFRM CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)/C(=C/C(=O)OC)S[C@@H]12)c1ccco1 ZINC000028233560 563051933 /nfs/dbraw/zinc/05/19/33/563051933.db2.gz XBYGLAILCRHDJI-DMPQJFTMSA-N -1 0 435.414 0.446 1 30 ICEFRM CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C)/C(=C/C(=O)OC)S[C@H]12)c1ccco1 ZINC000028233565 563051920 /nfs/dbraw/zinc/05/19/20/563051920.db2.gz XBYGLAILCRHDJI-ZAVXKURWSA-N -1 0 435.414 0.446 1 30 ICEFRM CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)/C(=C/C(=O)OC)S[C@H]12)c1ccco1 ZINC000028233568 563051925 /nfs/dbraw/zinc/05/19/25/563051925.db2.gz XBYGLAILCRHDJI-FZWKPTJQSA-N -1 0 435.414 0.446 1 30 ICEFRM CO/N=C(\C(=O)N[C@@H]1CN2CC(c3cccs3)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000028235538 563052015 /nfs/dbraw/zinc/05/20/15/563052015.db2.gz YHWRQVNDJQVLNP-MHALDIQRSA-N -1 0 448.486 0.191 1 30 ICEFRM CO/N=C(\C(=O)N[C@H]1CN2CC(c3cccs3)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000028235543 563051997 /nfs/dbraw/zinc/05/19/97/563051997.db2.gz YHWRQVNDJQVLNP-DKIWAFKASA-N -1 0 448.486 0.191 1 30 ICEFRM CO/N=C(\C(=O)N[C@@H]1CN2CC(c3ccccc3)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000028236559 563051983 /nfs/dbraw/zinc/05/19/83/563051983.db2.gz AOSHDZPDBLMNIR-QXJBKAONSA-N -1 0 442.457 0.129 1 30 ICEFRM CO/N=C(\C(=O)N[C@H]1CN2CC(c3ccccc3)=C(C(=O)[O-])N2C1=O)c1csc(N)n1 ZINC000028236563 563052002 /nfs/dbraw/zinc/05/20/02/563052002.db2.gz AOSHDZPDBLMNIR-FQBWAVFLSA-N -1 0 442.457 0.129 1 30 ICEFRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCO/N=C\c3ccccc3)[C@@H]2SC1 ZINC000029207710 563076514 /nfs/dbraw/zinc/07/65/14/563076514.db2.gz AKHCXERQRUXCRE-VZLSSGHOSA-N -1 0 447.469 0.729 1 30 ICEFRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCO/N=C\c3ccccc3)[C@H]2SC1 ZINC000029207714 563076536 /nfs/dbraw/zinc/07/65/36/563076536.db2.gz AKHCXERQRUXCRE-CWWYGAAKSA-N -1 0 447.469 0.729 1 30 ICEFRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCO/N=C\c3ccccc3)[C@@H]2SC1 ZINC000029207718 563076516 /nfs/dbraw/zinc/07/65/16/563076516.db2.gz AKHCXERQRUXCRE-GYIAJBABSA-N -1 0 447.469 0.729 1 30 ICEFRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCO/N=C\c3ccccc3)[C@H]2SC1 ZINC000029207722 563076519 /nfs/dbraw/zinc/07/65/19/563076519.db2.gz AKHCXERQRUXCRE-TZDDWBGPSA-N -1 0 447.469 0.729 1 30 ICEFRM CCOC(=O)c1c(Cl)nn(C)c1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000034123679 563085650 /nfs/dbraw/zinc/08/56/50/563085650.db2.gz XSMJNKRANAOJPR-UHFFFAOYSA-N -1 0 448.845 0.772 1 30 ICEFRM COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2c([S@](C)=O)nc3ccccn32)n1 ZINC000034292234 563086061 /nfs/dbraw/zinc/08/60/61/563086061.db2.gz ALAPSEISJNALDJ-MUUNZHRXSA-N -1 0 440.463 0.594 1 30 ICEFRM COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2c([S@@](C)=O)nc3ccccn32)n1 ZINC000034292236 563086004 /nfs/dbraw/zinc/08/60/04/563086004.db2.gz ALAPSEISJNALDJ-NDEPHWFRSA-N -1 0 440.463 0.594 1 30 ICEFRM NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1cc(O)cc(C(=O)[O-])c1 ZINC000034892322 563088424 /nfs/dbraw/zinc/08/84/24/563088424.db2.gz AZKMWSZOGOJTPW-IAGOWNOFSA-N -1 0 445.497 0.722 1 30 ICEFRM NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cc(O)cc(C(=O)[O-])c1 ZINC000034892323 563088475 /nfs/dbraw/zinc/08/84/75/563088475.db2.gz AZKMWSZOGOJTPW-DLBZAZTESA-N -1 0 445.497 0.722 1 30 ICEFRM NC(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCC(=O)[O-])cc1 ZINC000036176070 563091465 /nfs/dbraw/zinc/09/14/65/563091465.db2.gz GLCZHPOXFBDNLT-UHFFFAOYSA-N -1 0 435.872 0.825 1 30 ICEFRM NC(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(S(=O)(=O)[O-])cc1 ZINC000036176125 563091492 /nfs/dbraw/zinc/09/14/92/563091492.db2.gz JVPNJNUDXQTRKL-UHFFFAOYSA-N -1 0 441.901 0.609 1 30 ICEFRM NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1cccc(C(=O)[O-])n1 ZINC000036185328 563091729 /nfs/dbraw/zinc/09/17/29/563091729.db2.gz SQJPEHITWWKEFP-GDBMZVCRSA-N -1 0 430.486 0.411 1 30 ICEFRM NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cccc(C(=O)[O-])n1 ZINC000036185330 563091748 /nfs/dbraw/zinc/09/17/48/563091748.db2.gz SQJPEHITWWKEFP-GOEBONIOSA-N -1 0 430.486 0.411 1 30 ICEFRM CSC1=C(SC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043683004 563121161 /nfs/dbraw/zinc/12/11/61/563121161.db2.gz JSZOOCQXLYRFHP-VDVLUQLZSA-N -1 0 449.554 0.487 1 30 ICEFRM CCSC1=C(OC)C(=O)C2=C(C1=O)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C ZINC000043683279 563121179 /nfs/dbraw/zinc/12/11/79/563121179.db2.gz UCPAYXLGVTZITI-QBEQGLCCSA-N -1 0 447.513 0.160 1 30 ICEFRM CCSC1=C(OC)C(=O)C2=C(C1=O)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C ZINC000043683280 563121175 /nfs/dbraw/zinc/12/11/75/563121175.db2.gz UCPAYXLGVTZITI-TXLQLUPRSA-N -1 0 447.513 0.160 1 30 ICEFRM CCSC1=C(OC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043683577 563121157 /nfs/dbraw/zinc/12/11/57/563121157.db2.gz CWSQNKOXLQQHIV-QBEQGLCCSA-N -1 0 447.513 0.160 1 30 ICEFRM CCSC1=C(OC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043683579 563121213 /nfs/dbraw/zinc/12/12/13/563121213.db2.gz CWSQNKOXLQQHIV-TXLQLUPRSA-N -1 0 447.513 0.160 1 30 ICEFRM CCCCCCCCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O ZINC000049771334 563139422 /nfs/dbraw/zinc/13/94/22/563139422.db2.gz KWNONJRHBNBBKQ-DMRZNYOFSA-N -1 0 435.414 0.939 1 30 ICEFRM CC([O-])=C1C(=O)[C@@H](N(C)C)[C@H]2C[C@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)[C@@H](O)[C@]2(O)C1=O ZINC000058550046 563144461 /nfs/dbraw/zinc/14/44/61/563144461.db2.gz ZOFNMURYQZLKHZ-SBIMHLCZSA-N -1 0 445.468 0.054 1 30 ICEFRM CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)C[C@@H]1/C(N)=N\O ZINC000064549063 563155600 /nfs/dbraw/zinc/15/56/00/563155600.db2.gz CSSLPPAJDGQCKV-HOAHRNSTSA-N -1 0 433.396 0.977 1 30 ICEFRM CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)C[C@H]1/C(N)=N\O ZINC000064549064 563155611 /nfs/dbraw/zinc/15/56/11/563155611.db2.gz CSSLPPAJDGQCKV-KBAOWQJKSA-N -1 0 433.396 0.977 1 30 ICEFRM CON=C(N)[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C/C1=N\OC ZINC000064559907 563156107 /nfs/dbraw/zinc/15/61/07/563156107.db2.gz CFZMEYJTTWEGFQ-FOGZXTFPSA-N -1 0 432.412 0.926 1 30 ICEFRM CON=C(N)[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C/C1=N\OC ZINC000064559909 563156091 /nfs/dbraw/zinc/15/60/91/563156091.db2.gz CFZMEYJTTWEGFQ-PKSOQRGBSA-N -1 0 432.412 0.926 1 30 ICEFRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cnc(Cl)c4C[C@H]3C[C@@H]12 ZINC000066113507 563159171 /nfs/dbraw/zinc/15/91/71/563159171.db2.gz NIGRMMFFCAPFEH-YYFXRHHDSA-N -1 0 449.847 0.169 1 30 ICEFRM CCCCNC(=O)N=S(=O)([O-])c1ccc(OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000095554880 563181204 /nfs/dbraw/zinc/18/12/04/563181204.db2.gz OHNPPLSPFFEZKL-LBPRGKRZSA-N -1 0 436.399 0.843 1 30 ICEFRM CCCCNC(=O)N=S(=O)([O-])c1ccc(OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000095554881 563181151 /nfs/dbraw/zinc/18/11/51/563181151.db2.gz OHNPPLSPFFEZKL-GFCCVEGCSA-N -1 0 436.399 0.843 1 30 ICEFRM C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCc2ccc(-c3ncnc4[nH]ccc43)cc2C1 ZINC000095596677 563191601 /nfs/dbraw/zinc/19/16/01/563191601.db2.gz TWJQKFNJORCUQW-BZNIZROVSA-N -1 0 430.490 0.892 1 30 ICEFRM O=C(Cc1cccc(O)c1)C(=O)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095918983 291316079 /nfs/dbraw/zinc/31/60/79/291316079.db2.gz KVWSGVFEKANSIE-LBEOHRHLSA-N -1 0 434.397 0.058 1 30 biogenic,in-vitro ICEFRM