smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000003964431 561691364 /nfs/dbraw/zinc/69/13/64/561691364.db2.gz KWKUKTTYYMQUCH-VMPREFPWSA-N -1 2 604.600 3.441 1 30 KGEFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000003964431 561691362 /nfs/dbraw/zinc/69/13/62/561691362.db2.gz KWKUKTTYYMQUCH-VMPREFPWSA-N -1 2 604.600 3.441 1 30 KGEFLM CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NC1CCCCC1 ZINC000014973086 561751740 /nfs/dbraw/zinc/75/17/40/561751740.db2.gz ZFXIMUSPVDQCIE-UIOOFZCWSA-N -1 2 584.610 3.351 1 30 KGEFLM CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NC1CCCCC1 ZINC000014973086 561751738 /nfs/dbraw/zinc/75/17/38/561751738.db2.gz ZFXIMUSPVDQCIE-UIOOFZCWSA-N -1 2 584.610 3.351 1 30 KGEFLM CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NCc1ccccc1 ZINC000014973093 561751703 /nfs/dbraw/zinc/75/17/03/561751703.db2.gz YTSKWZWQJCIEGE-SVBPBHIXSA-N -1 2 592.589 3.218 1 30 KGEFLM CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NCc1ccccc1 ZINC000014973093 561751701 /nfs/dbraw/zinc/75/17/01/561751701.db2.gz YTSKWZWQJCIEGE-SVBPBHIXSA-N -1 2 592.589 3.218 1 30 KGEFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CSCCN(Cc2cccc(-c3ccccc3C#N)c2)C1=O ZINC000026189785 561773341 /nfs/dbraw/zinc/77/33/41/561773341.db2.gz ZPSWCSVTKIMSAW-NSOVKSMOSA-N -1 2 622.640 3.004 1 30 KGEFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CSCCN(Cc2cccc(-c3ccccc3C#N)c2)C1=O ZINC000026189785 561773339 /nfs/dbraw/zinc/77/33/39/561773339.db2.gz ZPSWCSVTKIMSAW-NSOVKSMOSA-N -1 2 622.640 3.004 1 30 KGEFLM C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000028712704 561953253 /nfs/dbraw/zinc/95/32/53/561953253.db2.gz JRMSFUMAADVEIF-SNJRSOBTSA-N -1 2 514.941 3.446 1 30 KGEFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CSCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000028755686 561955661 /nfs/dbraw/zinc/95/56/61/561955661.db2.gz YLTPAQMTFSXERI-NSOVKSMOSA-N -1 2 622.640 3.004 1 30 KGEFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CSCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000028755686 561955660 /nfs/dbraw/zinc/95/56/60/561955660.db2.gz YLTPAQMTFSXERI-NSOVKSMOSA-N -1 2 622.640 3.004 1 30 KGEFLM O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O[P@](=O)([O-])O)cc2C1)N1CCCCC1 ZINC000043022504 562644985 /nfs/dbraw/zinc/64/49/85/562644985.db2.gz BUCMEXIYWLGHQZ-LUHBRQSQSA-N -1 2 522.491 3.244 1 30 KGEFLM O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O[P@@](=O)([O-])O)cc2C1)N1CCCCC1 ZINC000043022504 562644984 /nfs/dbraw/zinc/64/49/84/562644984.db2.gz BUCMEXIYWLGHQZ-LUHBRQSQSA-N -1 2 522.491 3.244 1 30 KGEFLM O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(OCO[P@](=O)([O-])O)cc2C1)N1CCCCC1 ZINC000043123522 562646278 /nfs/dbraw/zinc/64/62/78/562646278.db2.gz WKBPUDWPEURAJT-RWVHCFRYSA-N -1 2 552.517 3.219 1 30 KGEFLM O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(OCO[P@@](=O)([O-])O)cc2C1)N1CCCCC1 ZINC000043123522 562646277 /nfs/dbraw/zinc/64/62/77/562646277.db2.gz WKBPUDWPEURAJT-RWVHCFRYSA-N -1 2 552.517 3.219 1 30 KGEFLM CCCCCCCc1noc([C@H](CC)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(C)=O)n1 ZINC000043273849 562647308 /nfs/dbraw/zinc/64/73/08/562647308.db2.gz QPPYOPLFBARXOD-PMACEKPBSA-N -1 2 510.528 3.369 1 30 KGEFLM CCCCCCCc1noc([C@H](CC)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(C)=O)n1 ZINC000043273849 562647307 /nfs/dbraw/zinc/64/73/07/562647307.db2.gz QPPYOPLFBARXOD-PMACEKPBSA-N -1 2 510.528 3.369 1 30 KGEFLM O=C([O-])CCCO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F ZINC000044388041 562656257 /nfs/dbraw/zinc/65/62/57/562656257.db2.gz MFPULCXGOBKUNP-KIBLKLHPSA-N -1 2 581.285 3.321 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780817 562682283 /nfs/dbraw/zinc/68/22/83/562682283.db2.gz RDHNUDNYQBWJBH-CLJLJLNGSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780817 562682282 /nfs/dbraw/zinc/68/22/82/562682282.db2.gz RDHNUDNYQBWJBH-CLJLJLNGSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780817 562682281 /nfs/dbraw/zinc/68/22/81/562682281.db2.gz RDHNUDNYQBWJBH-CLJLJLNGSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780818 562682277 /nfs/dbraw/zinc/68/22/77/562682277.db2.gz RDHNUDNYQBWJBH-IZZNHLLZSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780818 562682276 /nfs/dbraw/zinc/68/22/76/562682276.db2.gz RDHNUDNYQBWJBH-IZZNHLLZSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc(Cl)cc1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780818 562682275 /nfs/dbraw/zinc/68/22/75/562682275.db2.gz RDHNUDNYQBWJBH-IZZNHLLZSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780831 562682313 /nfs/dbraw/zinc/68/23/13/562682313.db2.gz XNBNGFBDGXWMAT-CLJLJLNGSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780831 562682312 /nfs/dbraw/zinc/68/23/12/562682312.db2.gz XNBNGFBDGXWMAT-CLJLJLNGSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780831 562682311 /nfs/dbraw/zinc/68/23/11/562682311.db2.gz XNBNGFBDGXWMAT-CLJLJLNGSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780832 562682292 /nfs/dbraw/zinc/68/22/92/562682292.db2.gz XNBNGFBDGXWMAT-IZZNHLLZSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780832 562682291 /nfs/dbraw/zinc/68/22/91/562682291.db2.gz XNBNGFBDGXWMAT-IZZNHLLZSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780832 562682290 /nfs/dbraw/zinc/68/22/90/562682290.db2.gz XNBNGFBDGXWMAT-IZZNHLLZSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780846 562682356 /nfs/dbraw/zinc/68/23/56/562682356.db2.gz MOZSBJBEHKKIFF-VSGBNLITSA-N -1 2 546.488 3.331 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780846 562682355 /nfs/dbraw/zinc/68/23/55/562682355.db2.gz MOZSBJBEHKKIFF-VSGBNLITSA-N -1 2 546.488 3.331 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780846 562682354 /nfs/dbraw/zinc/68/23/54/562682354.db2.gz MOZSBJBEHKKIFF-VSGBNLITSA-N -1 2 546.488 3.331 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780847 562682389 /nfs/dbraw/zinc/68/23/89/562682389.db2.gz MOZSBJBEHKKIFF-WUFINQPMSA-N -1 2 546.488 3.331 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780847 562682388 /nfs/dbraw/zinc/68/23/88/562682388.db2.gz MOZSBJBEHKKIFF-WUFINQPMSA-N -1 2 546.488 3.331 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2o1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780847 562682387 /nfs/dbraw/zinc/68/23/87/562682387.db2.gz MOZSBJBEHKKIFF-WUFINQPMSA-N -1 2 546.488 3.331 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049802540 562685802 /nfs/dbraw/zinc/68/58/02/562685802.db2.gz LXENAXHSKPGZPE-CLJLJLNGSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049802540 562685801 /nfs/dbraw/zinc/68/58/01/562685801.db2.gz LXENAXHSKPGZPE-CLJLJLNGSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049802540 562685800 /nfs/dbraw/zinc/68/58/00/562685800.db2.gz LXENAXHSKPGZPE-CLJLJLNGSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049802541 562685766 /nfs/dbraw/zinc/68/57/66/562685766.db2.gz LXENAXHSKPGZPE-IZZNHLLZSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049802541 562685765 /nfs/dbraw/zinc/68/57/65/562685765.db2.gz LXENAXHSKPGZPE-IZZNHLLZSA-N -1 2 540.912 3.238 1 30 KGEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049802541 562685764 /nfs/dbraw/zinc/68/57/64/562685764.db2.gz LXENAXHSKPGZPE-IZZNHLLZSA-N -1 2 540.912 3.238 1 30 KGEFLM COc1c(N2CCC[C@@H]([N@@H+](C)CCN3C(=O)/C(=N/[O-])c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058599239 562700802 /nfs/dbraw/zinc/70/08/02/562700802.db2.gz MZATVDDUDKLASU-UQVNNWKDSA-N -1 2 577.613 3.308 1 30 KGEFLM COc1c(N2CCC[C@@H]([N@H+](C)CCN3C(=O)/C(=N/[O-])c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058599239 562700801 /nfs/dbraw/zinc/70/08/01/562700801.db2.gz MZATVDDUDKLASU-UQVNNWKDSA-N -1 2 577.613 3.308 1 30 KGEFLM N#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1NC(=O)CCC(=O)[O-] ZINC000064512488 562706216 /nfs/dbraw/zinc/70/62/16/562706216.db2.gz MAQQOOOHJJYUAI-UHFFFAOYSA-N -1 2 515.551 4.015 1 30 KGEFLM COc1cc(/C=C2\CN([P@](=O)([O-])O)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000064526962 562706756 /nfs/dbraw/zinc/70/67/56/562706756.db2.gz HXBAJCJVGASJTO-ZEELXFFVSA-N -1 2 535.486 3.183 1 30 KGEFLM COc1cc(/C=C2\CN([P@@](=O)([O-])O)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000064526962 562706755 /nfs/dbraw/zinc/70/67/55/562706755.db2.gz HXBAJCJVGASJTO-ZEELXFFVSA-N -1 2 535.486 3.183 1 30 KGEFLM Cc1ccccc1S(=O)(=O)N=C(O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)[O-])C(C)C)on2)cc1 ZINC000084668557 562747657 /nfs/dbraw/zinc/74/76/57/562747657.db2.gz BQXRHEYCSAQMMP-FQEVSTJZSA-N -1 2 500.533 3.204 1 30 KGEFLM Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@H]31)O[C@@H]2Cc1cccc(C(N)[NH3+])c1 ZINC000085594068 560064809 /nfs/dbraw/zinc/06/48/09/560064809.db2.gz YSNMWOIANJQSLQ-UXSAZRQMSA-N -1 2 520.582 3.454 1 30 biogenic,in-vitro KGEFLM Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@H]31)O[C@@H]2Cc1cccc(C(N)[NH3+])c1 ZINC000085594070 560064873 /nfs/dbraw/zinc/06/48/73/560064873.db2.gz YSNMWOIANJQSLQ-LYYULGOCSA-N -1 2 520.582 3.454 1 30 biogenic,in-vitro KGEFLM CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F ZINC000096272850 562794328 /nfs/dbraw/zinc/79/43/28/562794328.db2.gz PJSGCRCJPIGURW-UHFFFAOYSA-N -1 2 551.956 3.084 1 30 KGEFLM Cc1noc([N-]S(=O)(=O)c2ccc(-n3c(S)c(C#N)c(-c4cccnc4)c(C#N)c3=O)cc2)c1C ZINC000299830659 562885324 /nfs/dbraw/zinc/88/53/24/562885324.db2.gz ONKXFLNHPSUWRG-UHFFFAOYSA-N -1 2 504.553 3.337 1 30 KGEFLM CCCCCCCCCCCCOCc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O2)c(=O)[nH]c1=O ZINC000473146835 562901399 /nfs/dbraw/zinc/90/13/99/562901399.db2.gz DMYUAFOYLYPRFX-XUVXKRRUSA-N -1 2 506.533 3.144 1 30 KGEFLM CCCCCCCCCCCCOCc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O ZINC000473146835 562901398 /nfs/dbraw/zinc/90/13/98/562901398.db2.gz DMYUAFOYLYPRFX-XUVXKRRUSA-N -1 2 506.533 3.144 1 30 KGEFLM CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2C3=NO)CC1 ZINC000474603490 562905228 /nfs/dbraw/zinc/90/52/28/562905228.db2.gz CAYIEOCGADLORC-UHFFFAOYSA-N -1 2 560.698 3.294 1 30 KGEFLM