smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)c2ncc(S(=O)(=O)NC[C@](C)(O)CN(C)C)cc12 ZINC000161441876 377344185 /nfs/dbraw/zinc/34/41/85/377344185.db2.gz MTVWFXNPOCJCQQ-AWEZNQCLSA-N 0 3 341.437 -0.132 20 70 EBIDHN CC1CCN(C[C@H](O)CNC(=O)N[C@H]2CCc3ncnn3C2)CC1 ZINC000161147973 379220429 /nfs/dbraw/zinc/22/04/29/379220429.db2.gz CYCAIPGPPIMNFG-UONOGXRCSA-N 0 3 336.440 -0.015 20 70 EBIDHN CC1CCN(C[C@@H](O)CNC(=O)N[C@@H]2CCc3ncnn3C2)CC1 ZINC000161147898 379221522 /nfs/dbraw/zinc/22/15/22/379221522.db2.gz CYCAIPGPPIMNFG-KGLIPLIRSA-N 0 3 336.440 -0.015 20 70 EBIDHN CC1CCN(C[C@H](O)CNC(=O)N[C@@H]2CCc3ncnn3C2)CC1 ZINC000161147806 379221874 /nfs/dbraw/zinc/22/18/74/379221874.db2.gz CYCAIPGPPIMNFG-ZIAGYGMSSA-N 0 3 336.440 -0.015 20 70 EBIDHN O=C(Cn1nc2ccccn2c1=O)NC[C@H](O)CN1CCCCC1 ZINC000159972433 377315836 /nfs/dbraw/zinc/31/58/36/377315836.db2.gz QQVOSOYDMRKBCO-ZDUSSCGKSA-N 0 3 333.392 -0.541 20 70 EBIDHN CCC[C@@H](C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)N(C)C ZINC000161364859 380896541 /nfs/dbraw/zinc/89/65/41/380896541.db2.gz RZPGYMMZWQAIKD-HNNXBMFYSA-N 0 3 340.468 -0.280 20 70 EBIDHN CNC(=O)[C@H]1CN(CC(=O)NC[C@@H](c2ccccc2)N(C)C)CCO1 ZINC000160756359 419111712 /nfs/dbraw/zinc/11/17/12/419111712.db2.gz XYDFJJAVUPEGLA-JKSUJKDBSA-N 0 3 348.447 -0.148 20 70 EBIDHN C[NH2+][C@H]1CCN(C(=O)[C@@H](C)[N-]S(=O)(=O)c2c(C)noc2C)C1 ZINC000160565707 420523664 /nfs/dbraw/zinc/52/36/64/420523664.db2.gz KLIXLDOCWVQEKC-KOLCDFICSA-N 0 3 330.410 -0.221 20 70 EBIDHN CC1CCN(C[C@@H](O)CNC(=O)Cn2nc3ccccn3c2=O)CC1 ZINC000159588344 521015736 /nfs/dbraw/zinc/01/57/36/521015736.db2.gz NVOXFFUNFIZMFC-AWEZNQCLSA-N 0 3 347.419 -0.295 20 70 EBIDHN C[NH2+][C@H]1CCN(C(=O)[C@H](C)[N-]S(=O)(=O)c2c(C)noc2C)C1 ZINC000160565570 420523977 /nfs/dbraw/zinc/52/39/77/420523977.db2.gz KLIXLDOCWVQEKC-ONGXEEELSA-N 0 3 330.410 -0.221 20 70 EBIDHN CCN(C)CCNC(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000160150292 377320621 /nfs/dbraw/zinc/32/06/21/377320621.db2.gz ZXDMHSRESPUMLG-UHFFFAOYSA-N 0 3 333.392 -0.378 20 70 EBIDHN [NH3+][C@H]1CCC[C@H](NC(=O)Cn2cc(Br)c(=O)[n-]c2=O)C1 ZINC000160897814 545965685 /nfs/dbraw/zinc/96/56/85/545965685.db2.gz MXYNSKSGWDVZHB-YUMQZZPRSA-N 0 3 345.197 -0.315 20 70 EBIDHN CN(C)S(=O)(=O)CCCN1CCC(N2CCC[C@H]2C(N)=O)CC1 ZINC000159371564 546006277 /nfs/dbraw/zinc/00/62/77/546006277.db2.gz BMRNMZBXSDNDIA-AWEZNQCLSA-N 0 3 346.497 -0.318 20 70 EBIDHN CC1CCN(C[C@@H](O)CNC(=O)N[C@H]2CCc3ncnn3C2)CC1 ZINC000161148082 379221109 /nfs/dbraw/zinc/22/11/09/379221109.db2.gz CYCAIPGPPIMNFG-KBPBESRZSA-N 0 3 336.440 -0.015 20 70 EBIDHN [NH3+][C@H]1CCC[C@@H](NC(=O)Cn2cc(Br)c(=O)[n-]c2=O)C1 ZINC000160897666 545965946 /nfs/dbraw/zinc/96/59/46/545965946.db2.gz MXYNSKSGWDVZHB-JGVFFNPUSA-N 0 3 345.197 -0.315 20 70 EBIDHN CC(=O)N1CCN(C(=O)CN2CCN(c3ccncc3)CC2)CC1 ZINC000161309033 546173138 /nfs/dbraw/zinc/17/31/38/546173138.db2.gz XNLZMQBSKASYOP-UHFFFAOYSA-N 0 3 331.420 -0.106 20 70 EBIDHN O=C(NC[C@@H](O)CN1CCOCC1)c1cccc(-c2nnc[nH]2)c1 ZINC000159828137 377314433 /nfs/dbraw/zinc/31/44/33/377314433.db2.gz SMWZDFGBKOFOJC-CQSZACIVSA-N 0 3 331.376 -0.105 20 70 EBIDHN Cc1nc(S(=O)(=O)[N-]CCC(=O)N[C@@H]2CCC[C@@H]([NH3+])C2)cn1C ZINC000161491160 545966784 /nfs/dbraw/zinc/96/67/84/545966784.db2.gz GPFXRUCRRPYUCT-VXGBXAGGSA-N 0 3 343.453 -0.217 20 70 EBIDHN Cc1nc(S(=O)(=O)[N-]CCC(=O)N[C@H]2CCC[C@H]([NH3+])C2)cn1C ZINC000161491041 545966826 /nfs/dbraw/zinc/96/68/26/545966826.db2.gz GPFXRUCRRPYUCT-RYUDHWBXSA-N 0 3 343.453 -0.217 20 70 EBIDHN CN(C)S(=O)(=O)CCCN1CCC(N2CCC[C@@H]2C(N)=O)CC1 ZINC000159371428 545763675 /nfs/dbraw/zinc/76/36/75/545763675.db2.gz BMRNMZBXSDNDIA-CQSZACIVSA-N 0 3 346.497 -0.318 20 70 EBIDHN CN(C)C[C@@](C)(O)CNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000161477493 377342905 /nfs/dbraw/zinc/34/29/05/377342905.db2.gz CVBVZFIYMCAFMH-ZDUSSCGKSA-N 0 3 328.394 -0.553 20 70 EBIDHN CN(CC(=O)NC[C@H](O)CN1CCCCC1)c1ncnc2nc[nH]c21 ZINC000160667994 377330674 /nfs/dbraw/zinc/33/06/74/377330674.db2.gz UMQIXPWPIIQRCC-LBPRGKRZSA-N 0 3 347.423 -0.248 20 70 EBIDHN CCC[C@H](C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)N(C)C ZINC000161364976 380895810 /nfs/dbraw/zinc/89/58/10/380895810.db2.gz RZPGYMMZWQAIKD-OAHLLOKOSA-N 0 3 340.468 -0.280 20 70 EBIDHN CN(C)CCn1cc(NC(=O)NCCNC(=O)c2ccn[nH]2)cn1 ZINC000161495350 546183786 /nfs/dbraw/zinc/18/37/86/546183786.db2.gz MQWSFOAKMGDWOV-UHFFFAOYSA-N 0 3 334.384 -0.281 20 70 EBIDHN O=C(Cn1nc2ccccn2c1=O)NC[C@@H](O)CN1CCCCC1 ZINC000159972575 377315643 /nfs/dbraw/zinc/31/56/43/377315643.db2.gz QQVOSOYDMRKBCO-CYBMUJFWSA-N 0 3 333.392 -0.541 20 70 EBIDHN O=C(Cn1nnc2ccccc2c1=O)NC[C@@H](O)CN1CCCCC1 ZINC000160309842 420524043 /nfs/dbraw/zinc/52/40/43/420524043.db2.gz RFHMDNFFDWNMFD-CYBMUJFWSA-N 0 3 345.403 -0.246 20 70 EBIDHN Cc1nc(S(=O)(=O)[N-]CCC(=O)N[C@H]2CCC[C@@H]([NH3+])C2)cn1C ZINC000161491291 545966860 /nfs/dbraw/zinc/96/68/60/545966860.db2.gz GPFXRUCRRPYUCT-NEPJUHHUSA-N 0 3 343.453 -0.217 20 70 EBIDHN O=C(CCn1nc2ccccn2c1=O)NC[C@@H](O)CN1CCCCC1 ZINC000160540298 420524129 /nfs/dbraw/zinc/52/41/29/420524129.db2.gz KSHMXLHIVKAODD-CQSZACIVSA-N 0 3 347.419 -0.151 20 70 EBIDHN COCCCNC(=O)[C@@H](C)N1CCC(N2CCC[C@@H]2C(N)=O)CC1 ZINC000159407129 523346246 /nfs/dbraw/zinc/34/62/46/523346246.db2.gz ZYQFNUBWEZJESZ-UKRRQHHQSA-N 0 3 340.468 -0.058 20 70 EBIDHN COCCCN(C(=O)[C@@H]1CC(=O)NC(=O)N1)C1CCN(C)CC1 ZINC000216869391 584650875 /nfs/dbraw/zinc/65/08/75/584650875.db2.gz HQBUSNVDNTUZPX-LBPRGKRZSA-N 0 3 326.397 -0.456 20 70 EBIDHN C[NH2+][C@@H]1CCN(C(=O)[C@@H](C)[N-]S(=O)(=O)c2c(C)noc2C)C1 ZINC000160565962 420524238 /nfs/dbraw/zinc/52/42/38/420524238.db2.gz KLIXLDOCWVQEKC-MWLCHTKSSA-N 0 3 330.410 -0.221 20 70 EBIDHN C[NH2+][C@@H]1CCN(C(=O)[C@H](C)[N-]S(=O)(=O)c2c(C)noc2C)C1 ZINC000160565849 264587161 /nfs/dbraw/zinc/58/71/61/264587161.db2.gz KLIXLDOCWVQEKC-GXSJLCMTSA-N 0 3 330.410 -0.221 20 70 EBIDHN CN(C)CCn1ccc(NC(=O)NCCNC(=O)c2ccn[nH]2)n1 ZINC000161096334 378326452 /nfs/dbraw/zinc/32/64/52/378326452.db2.gz MJQJPKOUBNLHBL-UHFFFAOYSA-N 0 3 334.384 -0.281 20 70 EBIDHN O=C(CCn1nc2ccccn2c1=O)NCC1CCN(CCO)CC1 ZINC000160568013 378259938 /nfs/dbraw/zinc/25/99/38/378259938.db2.gz VATYABKRIYJOBU-UHFFFAOYSA-N 0 3 347.419 -0.293 20 70 EBIDHN O=C(Cn1nnc2ccccc2c1=O)NC[C@H](O)CN1CCCCC1 ZINC000160309707 264586386 /nfs/dbraw/zinc/58/63/86/264586386.db2.gz RFHMDNFFDWNMFD-ZDUSSCGKSA-N 0 3 345.403 -0.246 20 70 EBIDHN COCCNC(=O)CN1CCN(C(=O)[C@@H](C(C)C)N(C)C)CC1 ZINC000159824987 377011895 /nfs/dbraw/zinc/01/18/95/377011895.db2.gz QRAYQUYDWKZCQL-OAHLLOKOSA-N 0 3 328.457 -0.521 20 70 EBIDHN CCN1CCCN(C(=O)NC2CCN(CC(=O)NC)CC2)CC1 ZINC000159645616 377311850 /nfs/dbraw/zinc/31/18/50/377311850.db2.gz QQADFKVOYIHJSX-UHFFFAOYSA-N 0 3 325.457 -0.066 20 70 EBIDHN CN(CC(=O)NC[C@@H](O)CN1CCCCC1)c1ncnc2nc[nH]c21 ZINC000160668132 377331282 /nfs/dbraw/zinc/33/12/82/377331282.db2.gz UMQIXPWPIIQRCC-GFCCVEGCSA-N 0 3 347.423 -0.248 20 70 EBIDHN Cc1c(C(=O)NC2CCN(C)CC2)cnc2c1c(=O)n(C)c(=O)n2C ZINC000159854208 420524409 /nfs/dbraw/zinc/52/44/09/420524409.db2.gz PDEABNWYTVVRRO-UHFFFAOYSA-N 0 3 345.403 -0.235 20 70 EBIDHN Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N1CCC[C@@H]1C[NH3+] ZINC000160202535 302844467 /nfs/dbraw/zinc/84/44/67/302844467.db2.gz UCAQZQMTADZUJU-MWLCHTKSSA-N 0 3 330.410 -0.092 20 70 EBIDHN CN(C)C[C@](C)(O)CNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000161477377 377344704 /nfs/dbraw/zinc/34/47/04/377344704.db2.gz CVBVZFIYMCAFMH-CYBMUJFWSA-N 0 3 328.394 -0.553 20 70 EBIDHN COCCCNC(=O)[C@H](C)N1CCC(N2CCC[C@@H]2C(N)=O)CC1 ZINC000159407026 376983725 /nfs/dbraw/zinc/98/37/25/376983725.db2.gz ZYQFNUBWEZJESZ-DZGCQCFKSA-N 0 3 340.468 -0.058 20 70 EBIDHN O=C(CCn1nc2ccccn2c1=O)NC[C@H](O)CN1CCCCC1 ZINC000160540176 264587261 /nfs/dbraw/zinc/58/72/61/264587261.db2.gz KSHMXLHIVKAODD-AWEZNQCLSA-N 0 3 347.419 -0.151 20 70 EBIDHN Cc1nc(S(=O)(=O)[N-]CCC(=O)N[C@@H]2CCC[C@H]([NH3+])C2)cn1C ZINC000161490915 545966576 /nfs/dbraw/zinc/96/65/76/545966576.db2.gz GPFXRUCRRPYUCT-NWDGAFQWSA-N 0 3 343.453 -0.217 20 70 EBIDHN O=C(NC[C@H](O)CN1CCOCC1)c1cccc(-c2nnc[nH]2)c1 ZINC000159828008 377313807 /nfs/dbraw/zinc/31/38/07/377313807.db2.gz SMWZDFGBKOFOJC-AWEZNQCLSA-N 0 3 331.376 -0.105 20 70 EBIDHN CC1CCN(C[C@H](O)CNC(=O)Cn2nc3ccccn3c2=O)CC1 ZINC000159588220 376985445 /nfs/dbraw/zinc/98/54/45/376985445.db2.gz NVOXFFUNFIZMFC-CQSZACIVSA-N 0 3 347.419 -0.295 20 70 EBIDHN Cc1nn(C)c2ncc(S(=O)(=O)NC[C@@](C)(O)CN(C)C)cc12 ZINC000161442004 377342651 /nfs/dbraw/zinc/34/26/51/377342651.db2.gz MTVWFXNPOCJCQQ-CQSZACIVSA-N 0 3 341.437 -0.132 20 70 EBIDHN [NH3+][C@@H]1CCC[C@H](NC(=O)Cn2cc(Br)c(=O)[n-]c2=O)C1 ZINC000160898076 545965475 /nfs/dbraw/zinc/96/54/75/545965475.db2.gz MXYNSKSGWDVZHB-SFYZADRCSA-N 0 3 345.197 -0.315 20 70 EBIDHN CNC(=O)[C@@H]1CN(CC(=O)NC[C@@H](c2ccccc2)N(C)C)CCO1 ZINC000160756234 377331569 /nfs/dbraw/zinc/33/15/69/377331569.db2.gz XYDFJJAVUPEGLA-HOTGVXAUSA-N 0 3 348.447 -0.148 20 70 EBIDHN [NH3+][C@@H]1CCC[C@@H](NC(=O)Cn2cc(Br)c(=O)[n-]c2=O)C1 ZINC000160897952 545965250 /nfs/dbraw/zinc/96/52/50/545965250.db2.gz MXYNSKSGWDVZHB-HTQZYQBOSA-N 0 3 345.197 -0.315 20 70 EBIDHN