smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNS(=O)(=O)c1cccc(NS(=O)(=O)c2cnn(CC(F)F)c2)c1 ZINC000556347421 530174721 /nfs/dbraw/zinc/17/47/21/530174721.db2.gz ZKLVPXPMUKYVLY-UHFFFAOYSA-N 0 2 380.398 0.857 10 0 GCAELN O=c1nc2[nH]cc(S(=O)(=O)N3CCC[C@@H](C(F)(F)F)C3)cc-2c(=O)[nH]1 ZINC000176635114 530278002 /nfs/dbraw/zinc/27/80/02/530278002.db2.gz KEWZPFLDVGSLBP-SSDOTTSWSA-N 0 2 378.332 0.574 10 0 GCAELN CNS(=O)(=O)c1cccc(NS(=O)(=O)c2csnc2C(=O)OC)c1 ZINC000447342427 530560746 /nfs/dbraw/zinc/56/07/46/530560746.db2.gz SSIAADDTJGPUGQ-UHFFFAOYSA-N 0 2 391.452 0.639 10 0 GCAELN CC1(CNC(=O)N2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)COC1 ZINC000527372567 530596036 /nfs/dbraw/zinc/59/60/36/530596036.db2.gz QCSVQGLFIVKYHL-UHFFFAOYSA-N 0 2 388.412 0.183 10 0 GCAELN CNC(=O)c1cc(S(=O)(=O)Nc2ccccc2S(=O)(=O)NC)cn1C ZINC000464411534 530662892 /nfs/dbraw/zinc/66/28/92/530662892.db2.gz MSLXRPLBRQUIIH-UHFFFAOYSA-N 0 2 386.455 0.094 10 0 GCAELN Cn1cc(NS(=O)(=O)c2ccsc2C(=O)NCc2cn(C)nn2)cn1 ZINC000679982791 531158935 /nfs/dbraw/zinc/15/89/35/531158935.db2.gz CTSLYECUPYPLFK-UHFFFAOYSA-N 0 2 381.443 0.341 10 0 GCAELN Cc1ccccc1CCC[N@@H+]1CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C1 ZINC000328607124 209144124 /nfs/dbraw/zinc/14/41/24/209144124.db2.gz UPGCQWAFMFFUGY-QGZVFWFLSA-N 0 2 384.498 0.975 10 0 GCAELN Cc1ccccc1CCC[N@H+]1CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C1 ZINC000328607124 209144129 /nfs/dbraw/zinc/14/41/29/209144129.db2.gz UPGCQWAFMFFUGY-QGZVFWFLSA-N 0 2 384.498 0.975 10 0 GCAELN Cc1nn(C)c(C)c1NC(=O)C(=O)NCc1nnc(COc2ccccc2)[nH]1 ZINC000473323155 1192866209 /nfs/dbraw/zinc/86/62/09/1192866209.db2.gz RNERFRKWOPIWDL-UHFFFAOYSA-N 0 2 383.412 0.989 10 0 GCAELN CC(C)(C)c1nc(=NC(=O)C(=O)NC[C@H]2CCC3(CCOCC3)[C@H]2O)s[nH]1 ZINC000549795606 1192882094 /nfs/dbraw/zinc/88/20/94/1192882094.db2.gz LLVLEKCRRRTQDS-NEPJUHHUSA-N 0 2 396.513 0.880 10 0 GCAELN CSc1nc(C)c(CCC(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)c(=O)[nH]1 ZINC000522854025 1196353476 /nfs/dbraw/zinc/35/34/76/1196353476.db2.gz QHOHCBALTIKHAS-UHFFFAOYSA-N 0 2 391.501 0.916 10 0 GCAELN O=C(Nc1ccc(CC[NH+]2CCOCC2)cc1)C(=O)N1CC[NH+]2CCC1CC2 ZINC000189786139 1197238514 /nfs/dbraw/zinc/23/85/14/1197238514.db2.gz UMLQXJSXHFVGNW-UHFFFAOYSA-N 0 2 386.496 0.806 10 0 GCAELN Cc1ccccc1CC(=O)N1CCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CC1 ZINC000730543837 1201454894 /nfs/dbraw/zinc/45/48/94/1201454894.db2.gz NAUIJZHFPXHTMH-UHFFFAOYSA-N 0 2 394.435 0.293 10 0 GCAELN CO[C@H](C)[C@H](C)NC(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1 ZINC000466485307 530346493 /nfs/dbraw/zinc/34/64/93/530346493.db2.gz RWKYZNKWXVINCR-VHSXEESVSA-N 0 2 390.428 0.570 10 0 GCAELN Cn1cc(NS(=O)(=O)c2ccsc2C(=O)NC[C@H](O)C(F)(F)F)cn1 ZINC000467636709 530675714 /nfs/dbraw/zinc/67/57/14/530675714.db2.gz RLWISHXQOKUTKY-VIFPVBQESA-N 0 2 398.388 0.935 10 0 GCAELN O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCc1n[nH]c(=O)[nH]1 ZINC000480484233 530766556 /nfs/dbraw/zinc/76/65/56/530766556.db2.gz SJXWXJPJELEQDG-UHFFFAOYSA-N 0 2 394.185 0.575 10 0 GCAELN CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccccc1-n1cnnn1 ZINC000108385184 530816861 /nfs/dbraw/zinc/81/68/61/530816861.db2.gz UDPQTQAOXIPEKH-UHFFFAOYSA-N 0 2 379.423 0.867 10 0 GCAELN Cc1cccc(OCC[N@H+]2CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C2)c1 ZINC000328603376 209145339 /nfs/dbraw/zinc/14/53/39/209145339.db2.gz FYZCLBGHXMPSMM-MRXNPFEDSA-N 0 2 386.470 0.421 10 0 GCAELN Cc1cccc(OCC[N@@H+]2CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C2)c1 ZINC000328603376 209145337 /nfs/dbraw/zinc/14/53/37/209145337.db2.gz FYZCLBGHXMPSMM-MRXNPFEDSA-N 0 2 386.470 0.421 10 0 GCAELN O=C([O-])CC[N@@H+]1CCN(Cc2ccc3[nH]ccc3c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000091503793 211194498 /nfs/dbraw/zinc/19/44/98/211194498.db2.gz IDXNVDLYMNPRIF-SJORKVTESA-N 0 2 377.466 0.926 10 0 GCAELN O=C([O-])CC[N@H+]1CCN(Cc2ccc3[nH]ccc3c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000091503793 211194501 /nfs/dbraw/zinc/19/45/01/211194501.db2.gz IDXNVDLYMNPRIF-SJORKVTESA-N 0 2 377.466 0.926 10 0 GCAELN O=C([O-])Cn1c(=O)n(CCC[NH+]2CCOCC2)c(=O)c2cc(Cl)ccc21 ZINC000073659191 527640459 /nfs/dbraw/zinc/64/04/59/527640459.db2.gz XVQKRYQTYIPKOI-UHFFFAOYSA-N 0 2 381.816 0.624 10 0 GCAELN CC[S@](=O)CCNC(=O)c1sccc1S(=O)(=O)Nc1cnn(C)c1 ZINC000733961613 639989670 /nfs/dbraw/zinc/98/96/70/639989670.db2.gz HHABWWYYVTXRAS-QHCPKHFHSA-N 0 2 390.512 0.781 10 0 GCAELN O=C(c1ccc(C[C@@H]2CC(=O)NC2=O)cc1)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000550157651 1195449887 /nfs/dbraw/zinc/44/98/87/1195449887.db2.gz FKBLZCUYDBYZNH-UONOGXRCSA-N 0 2 383.408 0.735 10 0 GCAELN CN(CC1CC1)C(=O)CS(=O)(=O)c1n[nH]c(-c2ccc3c(c2)OCCO3)n1 ZINC000447492233 1196725701 /nfs/dbraw/zinc/72/57/01/1196725701.db2.gz YPFAEJFCIXZRRV-UHFFFAOYSA-N 0 2 392.437 0.885 10 0 GCAELN CNS(=O)(=O)c1cc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)ccc1F ZINC000773647858 1205767700 /nfs/dbraw/zinc/76/77/00/1205767700.db2.gz DKTALAHDQGRRAQ-JTQLQIEISA-N 0 2 383.405 0.577 10 0 GCAELN CNS(=O)(=O)c1cccc(NS(=O)(=O)c2cnn([C@H]3CCOC3)c2)c1 ZINC000443449913 530534725 /nfs/dbraw/zinc/53/47/25/530534725.db2.gz DJZQKKGAEQVKDD-LBPRGKRZSA-N 0 2 386.455 0.553 10 0 GCAELN CNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)OC)nc2)c1 ZINC000536703231 530596212 /nfs/dbraw/zinc/59/62/12/530596212.db2.gz UAIMAKREBYOXNL-UHFFFAOYSA-N 0 2 385.423 0.577 10 0 GCAELN CC(=O)N1CC[C@@H](NC(=O)C(=O)N=c2nc(-c3sccc3C)[nH]s2)C1 ZINC000621677452 530855260 /nfs/dbraw/zinc/85/52/60/530855260.db2.gz MPPIZPTWBVMZRF-SNVBAGLBSA-N 0 2 379.467 0.672 10 0 GCAELN Cc1cccc(OCC[N@H+]2CCO[C@H](CN(CC(=O)[O-])S(C)(=O)=O)C2)c1 ZINC000328603375 209144902 /nfs/dbraw/zinc/14/49/02/209144902.db2.gz FYZCLBGHXMPSMM-INIZCTEOSA-N 0 2 386.470 0.421 10 0 GCAELN Cc1cccc(OCC[N@@H+]2CCO[C@H](CN(CC(=O)[O-])S(C)(=O)=O)C2)c1 ZINC000328603375 209144900 /nfs/dbraw/zinc/14/49/00/209144900.db2.gz FYZCLBGHXMPSMM-INIZCTEOSA-N 0 2 386.470 0.421 10 0 GCAELN Cn1cc(NS(=O)(=O)c2ccsc2C(=O)O[C@@H]2CC(=O)N(C)C2)cn1 ZINC000764715017 640653129 /nfs/dbraw/zinc/65/31/29/640653129.db2.gz DERZMURWNAYKKB-SNVBAGLBSA-N 0 2 384.439 0.670 10 0 GCAELN CC(C)(C)c1nc(=NC(=O)C(=O)NC[C@@H]2CCC3(CCOCC3)[C@@H]2O)s[nH]1 ZINC000549795607 1192882394 /nfs/dbraw/zinc/88/23/94/1192882394.db2.gz LLVLEKCRRRTQDS-NWDGAFQWSA-N 0 2 396.513 0.880 10 0 GCAELN CC(=O)N1CCCc2ccc(S(=O)(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])cc21 ZINC000274977597 1184446630 /nfs/dbraw/zinc/44/66/30/1184446630.db2.gz XFQXEBDVBHKDSZ-HNNXBMFYSA-N 0 2 392.437 0.683 10 0 GCAELN CC(=O)N1CCCc2ccc(S(=O)(=O)N[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])cc21 ZINC000274977597 1184446636 /nfs/dbraw/zinc/44/66/36/1184446636.db2.gz XFQXEBDVBHKDSZ-HNNXBMFYSA-N 0 2 392.437 0.683 10 0 GCAELN Cn1ccnc1C[C@@H](NC(=O)Cn1[nH]cc2c(=O)ncnc1-2)c1ccccc1 ZINC000742859208 1201809372 /nfs/dbraw/zinc/80/93/72/1201809372.db2.gz VBTJHALKFPNDNP-OAHLLOKOSA-N 0 2 377.408 0.905 10 0 GCAELN CCCn1ncc(C(=O)OCC)c1NS(=O)(=O)c1cc(C(=O)NC)n(C)c1 ZINC000775137335 1205967075 /nfs/dbraw/zinc/96/70/75/1205967075.db2.gz KSPZWYCAWLVBKT-UHFFFAOYSA-N 0 2 397.457 0.969 10 0 GCAELN CS(=O)(=O)N1CC[NH+](CCN=c2[n-]c(-c3cccc(Cl)c3)no2)CC1 ZINC000601513686 530478298 /nfs/dbraw/zinc/47/82/98/530478298.db2.gz VPXWDIAPIYEMJD-UHFFFAOYSA-N 0 2 385.877 0.801 10 0 GCAELN C[C@@H]1CCCC[C@@H]1OCC[N@@H+]1CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C1 ZINC000262943431 570700641 /nfs/dbraw/zinc/70/06/41/570700641.db2.gz NPZJHXNYPZMVMW-OAGGEKHMSA-N 0 2 392.518 0.629 10 0 GCAELN C[C@@H]1CCCC[C@@H]1OCC[N@H+]1CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C1 ZINC000262943431 570700644 /nfs/dbraw/zinc/70/06/44/570700644.db2.gz NPZJHXNYPZMVMW-OAGGEKHMSA-N 0 2 392.518 0.629 10 0 GCAELN CN1C(=O)CN(NC(=O)c2[nH]nc3c2CN(C(=O)OC(C)(C)C)CC3)C1=O ZINC000363860364 1189532277 /nfs/dbraw/zinc/53/22/77/1189532277.db2.gz XJYLBLKQWBZWHL-UHFFFAOYSA-N 0 2 378.389 0.242 10 0 GCAELN O=C(c1ccc(C[C@H]2CC(=O)NC2=O)cc1)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000550157649 1195450066 /nfs/dbraw/zinc/45/00/66/1195450066.db2.gz FKBLZCUYDBYZNH-KGLIPLIRSA-N 0 2 383.408 0.735 10 0 GCAELN COC(=O)Cn1cc(S(=O)(=O)Nc2ccc3ccc(=O)n(C)c3c2)cn1 ZINC000447271910 1196704409 /nfs/dbraw/zinc/70/44/09/1196704409.db2.gz PWXZPUQVYVDPPF-UHFFFAOYSA-N 0 2 376.394 0.709 10 0 GCAELN C[C@H]1CN(CC(=O)NCC2([NH+]3CCOCC3)CCCCC2)CC[N@H+]1CCO ZINC000187725398 1197231965 /nfs/dbraw/zinc/23/19/65/1197231965.db2.gz UOTDZTAOHLRHSW-SFHVURJKSA-N 0 2 382.549 0.136 10 0 GCAELN CN(C(=O)Cn1[nH]cc2c(=O)ncnc1-2)[C@@H]1CCN(c2ccccc2F)C1=O ZINC000732789164 1201559977 /nfs/dbraw/zinc/55/99/77/1201559977.db2.gz JPFNSIJFHJUPBN-CQSZACIVSA-N 0 2 384.371 0.474 10 0 GCAELN COCCCn1c(=O)c2ccc(C(=O)N[C@](C)(CO)COC)cc2[nH]c1=S ZINC000768456601 1202017201 /nfs/dbraw/zinc/01/72/01/1202017201.db2.gz POUWLZDZJFCZBR-GOSISDBHSA-N 0 2 395.481 0.849 10 0 GCAELN Cn1c(=O)c2ccc(C(=O)N3CCC[C@@]4(C3)NC(=O)NC4=O)cc2[nH]c1=S ZINC000790238368 1205459700 /nfs/dbraw/zinc/45/97/00/1205459700.db2.gz HXAKTNICKXZPAT-KRWDZBQOSA-N 0 2 387.421 0.036 10 0 GCAELN O=C([C@H](O)[C@@H](O)c1nc2ccccc2s1)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000773649636 1205767932 /nfs/dbraw/zinc/76/79/32/1205767932.db2.gz LZNAERPQIMWJOR-ZWKOPEQDSA-N 0 2 389.437 0.921 10 0 GCAELN C[C@H]1NC(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)=NN(c2ccccc2)C1=O ZINC000773652475 1205768157 /nfs/dbraw/zinc/76/81/57/1205768157.db2.gz XTEJAZSXJUDCGB-VXGBXAGGSA-N 0 2 383.412 0.555 10 0 GCAELN CCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000773652159 1205768399 /nfs/dbraw/zinc/76/83/99/1205768399.db2.gz WQQVEGKCBCBOOR-JTQLQIEISA-N 0 2 397.432 0.967 10 0 GCAELN O=C(Cn1cc(Br)c(=O)[nH]c1=O)Nc1cccc(-c2nnc[nH]2)c1 ZINC000114394212 530695027 /nfs/dbraw/zinc/69/50/27/530695027.db2.gz ADRFBAAZKSQHEY-UHFFFAOYSA-N 0 2 391.185 0.723 10 0 GCAELN CS(=O)(=O)Nc1nnc(NC(=O)Cn2cc(-c3ccccc3)nn2)s1 ZINC000474252171 530716159 /nfs/dbraw/zinc/71/61/59/530716159.db2.gz PMMRFGKXZXJANJ-UHFFFAOYSA-N 0 2 379.427 0.807 10 0 GCAELN CS(=O)(=O)N(CC(=O)[O-])C[C@@H]1C[N@H+](CCc2ccc3c(c2)CCO3)CCO1 ZINC000328602393 209145007 /nfs/dbraw/zinc/14/50/07/209145007.db2.gz BOQLDWVDCZJZOW-INIZCTEOSA-N 0 2 398.481 0.211 10 0 GCAELN CS(=O)(=O)N(CC(=O)[O-])C[C@@H]1C[N@@H+](CCc2ccc3c(c2)CCO3)CCO1 ZINC000328602393 209145010 /nfs/dbraw/zinc/14/50/10/209145010.db2.gz BOQLDWVDCZJZOW-INIZCTEOSA-N 0 2 398.481 0.211 10 0 GCAELN COC(=O)c1c(C)[nH]nc1S(=O)(=O)N[C@@H](c1cnn(C)c1)C(F)(F)F ZINC000774947055 640901055 /nfs/dbraw/zinc/90/10/55/640901055.db2.gz CHMSZEXQKZLOJI-VIFPVBQESA-N 0 2 381.336 0.820 10 0 GCAELN CC(=O)N1CCCc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c[nH+]3)C(=O)[O-])cc21 ZINC000274977602 1184447044 /nfs/dbraw/zinc/44/70/44/1184447044.db2.gz XFQXEBDVBHKDSZ-OAHLLOKOSA-N 0 2 392.437 0.683 10 0 GCAELN CC(=O)N1CCCc2ccc(S(=O)(=O)N[C@H](Cc3c[nH+]c[nH]3)C(=O)[O-])cc21 ZINC000274977602 1184447046 /nfs/dbraw/zinc/44/70/46/1184447046.db2.gz XFQXEBDVBHKDSZ-OAHLLOKOSA-N 0 2 392.437 0.683 10 0 GCAELN Cc1ccc2c(=O)c(C(=O)N3CCN(C(=O)C(=O)N4CCCC4)CC3)c[nH]c2n1 ZINC000408006113 1187976583 /nfs/dbraw/zinc/97/65/83/1187976583.db2.gz YCEIZCSTHNGLQP-UHFFFAOYSA-N 0 2 397.435 0.551 10 0 GCAELN 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