smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2c(-c2ccccc2)c1C(=O)[O-] ZINC000028462645 563064734 /nfs/dbraw/zinc/06/47/34/563064734.db2.gz HCSAJSLHNVKNAJ-UHFFFAOYSA-N -2 1 490.459 5.243 1 0 JKAFML Cn1c2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c(-c2ccccc2)c1C(=O)[O-] ZINC000028464131 563064825 /nfs/dbraw/zinc/06/48/25/563064825.db2.gz UOVJJSVNQYCHRY-UHFFFAOYSA-N -2 1 462.571 5.642 1 0 JKAFML O=C([O-])CC(=O)Nc1cc(Cl)c(-c2cccc3c(Br)c([O-])ccc32)c(Cl)c1 ZINC000028526464 563067920 /nfs/dbraw/zinc/06/79/20/563067920.db2.gz SSPTZMICBQOZRJ-UHFFFAOYSA-N -2 1 469.118 5.695 1 0 JKAFML O=C([O-])CCC(=O)Nc1cc(Cl)c(-c2cccc3c(Br)c([O-])ccc32)c(Cl)c1 ZINC000028526465 563067990 /nfs/dbraw/zinc/06/79/90/563067990.db2.gz DIKVWUHCQNFJQS-UHFFFAOYSA-N -2 1 483.145 6.085 1 0 JKAFML CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])[P@](=O)([O-])O ZINC000028757154 563077848 /nfs/dbraw/zinc/07/78/48/563077848.db2.gz SPVTYABZHGVPOA-VVOYOWKKSA-N -2 1 491.565 5.154 1 0 JKAFML CC[C@H](Oc1cccc(CN(CCCOc2ccccc2)c2nc3c(cccc3[O-])o2)c1)C(=O)[O-] ZINC000028900730 563086018 /nfs/dbraw/zinc/08/60/18/563086018.db2.gz QCHORGPKCWHJRI-QHCPKHFHSA-N -2 1 476.529 5.251 1 0 JKAFML CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@@H]1CC[C@@H](C)C2=C[C@H](C(C)(C)O)CC[C@]21C ZINC000100782664 571838200 /nfs/dbraw/zinc/83/82/00/571838200.db2.gz XJNGQIYBMXBCRU-HVGDAEJJSA-N -2 1 472.622 5.718 1 0 endogenous,in-man JKAFML CCCc1c(OCc2ccc(C(=O)[O-])cc2OC)cc2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000027900778 563053334 /nfs/dbraw/zinc/05/33/34/563053334.db2.gz NNCUHWFYVMVSQO-UHFFFAOYSA-N -2 1 460.482 5.404 1 0 JKAFML O=C([O-])CCn1c2ccc([N-]S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2c2c1CCCC2 ZINC000028344076 563060657 /nfs/dbraw/zinc/06/06/57/563060657.db2.gz GYLOMTRPWZYSQF-UHFFFAOYSA-N -2 1 490.581 5.588 1 0 JKAFML CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])[P@](=O)([O-])O ZINC000036107928 563122414 /nfs/dbraw/zinc/12/24/14/563122414.db2.gz SPVTYABZHGVPOA-FNCTZEANSA-N -2 1 491.565 5.154 1 0 JKAFML CC(C)=CCc1ccc(-c2oc3c(CC=C(C)C)c([O-])c(CC=C(C)C)c([O-])c3c(=O)c2O)cc1O ZINC000040422954 563142037 /nfs/dbraw/zinc/14/20/37/563142037.db2.gz BHIMYJSCHPQEQT-UHFFFAOYSA-N -2 1 490.596 6.809 1 0 in-vitro JKAFML CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@H]1CC[C@@H](C)C2=C[C@H](C(C)(C)O)CC[C@]21C ZINC000100782672 571838169 /nfs/dbraw/zinc/83/81/69/571838169.db2.gz XJNGQIYBMXBCRU-NTCVWOIFSA-N -2 1 472.622 5.718 1 0 endogenous,in-man JKAFML CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@@]1(C)CC[C@H]2C1=C[C@@H](C(C)(C)O)CC[C@@H]2C ZINC000100782658 574418930 /nfs/dbraw/zinc/41/89/30/574418930.db2.gz VUKIJLQDSQXHDI-BEHDOPASSA-N -2 1 472.622 5.718 1 0 endogenous,in-man JKAFML O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccs3)c1)C1CC1)CCCCCC2 ZINC000102194427 581101560 /nfs/dbraw/zinc/10/15/60/581101560.db2.gz SKQQROOTXODLMB-QFIPXVFZSA-N -2 1 485.627 5.409 1 0 JKAFML CC[C@H](C(=O)[N-]OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@](=O)([O-])O ZINC000013587941 562977451 /nfs/dbraw/zinc/97/74/51/562977451.db2.gz IDCVPCYUIWJZSF-VRWWAXLVSA-N -2 1 455.576 6.136 1 0 JKAFML O=C([O-])c1cccc(-n2c3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3c3c2CCCC3)c1 ZINC000028339042 563060232 /nfs/dbraw/zinc/06/02/32/563060232.db2.gz SIGUFMSHFRQPMQ-UHFFFAOYSA-N -2 1 464.518 5.147 1 0 JKAFML O=C([O-])c1ccc(-n2c3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3c3c2CCCC3)cc1 ZINC000028340806 563060325 /nfs/dbraw/zinc/06/03/25/563060325.db2.gz MRUNBRCWAOLNQN-UHFFFAOYSA-N -2 1 464.518 5.147 1 0 JKAFML O=C([O-])c1cc2cc([N-]S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2n1Cc1ccccc1 ZINC000028455640 563063940 /nfs/dbraw/zinc/06/39/40/563063940.db2.gz MPTVOCKJLMHNEQ-UHFFFAOYSA-N -2 1 482.561 5.856 1 0 JKAFML CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[P@](=O)([O-])O ZINC000028757275 563077842 /nfs/dbraw/zinc/07/78/42/563077842.db2.gz SPVTYABZHGVPOA-GIPWNLSUSA-N -2 1 491.565 5.154 1 0 JKAFML O=C([O-])CCc1cc(Br)c([O-])c(-c2[nH]c3ccccc3c2Cc2ccccc2)c1 ZINC000029481128 563105358 /nfs/dbraw/zinc/10/53/58/563105358.db2.gz NOQTUMKKILJDSZ-UHFFFAOYSA-N -2 1 450.332 5.911 1 0 JKAFML CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@@H]1CC[C@@H](C)C2=C[C@H](C(C)(C)O)CC[C@]21C ZINC000100782667 571838126 /nfs/dbraw/zinc/83/81/26/571838126.db2.gz XJNGQIYBMXBCRU-PTRTWIMFSA-N -2 1 472.622 5.718 1 0 endogenous,in-man JKAFML CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@H]1CC[C@@H](C)C2=C[C@H](C(C)(C)O)CC[C@]21C ZINC000100782669 571838147 /nfs/dbraw/zinc/83/81/47/571838147.db2.gz XJNGQIYBMXBCRU-CNBKSGHKSA-N -2 1 472.622 5.718 1 0 endogenous,in-man JKAFML CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c([O-])c(C=O)c(C)c(Cl)c1OCC(=O)[O-] ZINC000013835876 563001491 /nfs/dbraw/zinc/00/14/91/563001491.db2.gz YRRAKQFQGINEPT-KPKJWKMQSA-N -2 1 462.970 5.316 1 0 JKAFML O=[P@@]([O-])(CCc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000026002371 563021303 /nfs/dbraw/zinc/02/13/03/563021303.db2.gz NTFCDFLOFJPHMJ-SANMLTNESA-N -2 1 483.512 5.321 1 0 JKAFML O=C([O-])CCn1cc(Cc2ccc(F)cc2)c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)ccc21 ZINC000029405043 563102825 /nfs/dbraw/zinc/10/28/25/563102825.db2.gz BJRFXMWKJZXEBT-UHFFFAOYSA-N -2 1 486.952 5.300 1 0 JKAFML CC(C)=CCC/C(C)=C/CC/C(=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O)c1ccc(F)cc1 ZINC000040801959 563148600 /nfs/dbraw/zinc/14/86/00/563148600.db2.gz COAGWSLHJNCBRF-HOECKACNSA-N -2 1 462.391 5.908 1 0 JKAFML CC(C)=CCC/C(C)=C/CC/C(=C/CO[P@@](=O)([O-])O[P@](=O)([O-])O)c1ccc(F)cc1 ZINC000040801959 563148601 /nfs/dbraw/zinc/14/86/01/563148601.db2.gz COAGWSLHJNCBRF-HOECKACNSA-N -2 1 462.391 5.908 1 0 JKAFML CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@]1(C)CC[C@H]2C1=C[C@@H](C(C)(C)O)CC[C@@H]2C ZINC000100782661 574418940 /nfs/dbraw/zinc/41/89/40/574418940.db2.gz VUKIJLQDSQXHDI-ZMWNXFHKSA-N -2 1 472.622 5.718 1 0 endogenous,in-man JKAFML O=C([O-])CCC/C=C(/c1cccnc1)c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000013733153 562985564 /nfs/dbraw/zinc/98/55/64/562985564.db2.gz ZJZSLRMNGAAIAC-GZIVZEMBSA-N -2 1 456.951 5.222 1 0 JKAFML CC[C@@H](C(=O)[N-]OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@](=O)([O-])O ZINC000027518630 563044618 /nfs/dbraw/zinc/04/46/18/563044618.db2.gz IDCVPCYUIWJZSF-HOLLHPMSSA-N -2 1 455.576 6.136 1 0 JKAFML O=C([O-])C(=O)Nc1cc(Cl)c(-c2cccc3c(Br)c([O-])ccc32)c(Cl)c1 ZINC000028527051 563068094 /nfs/dbraw/zinc/06/80/94/563068094.db2.gz BPNAEYPMWGNDGQ-UHFFFAOYSA-N -2 1 455.091 5.305 1 0 JKAFML CC(C)c1cc(Oc2c(Br)cc(OCP(=O)([O-])[O-])cc2Br)ccc1O ZINC000034777153 563114982 /nfs/dbraw/zinc/11/49/82/563114982.db2.gz KHQSAJNTRGEQEQ-UHFFFAOYSA-N -2 1 496.088 5.347 1 0 JKAFML O=C([O-])c1cc(NC(=O)c2[nH]c(-c3ccccc3)nc2CC2CCCCCC2)cc(C(=O)[O-])c1 ZINC000013674671 562983066 /nfs/dbraw/zinc/98/30/66/562983066.db2.gz WSFPLPQBBQWHJG-UHFFFAOYSA-N -2 1 461.518 5.238 1 0 JKAFML O=C([O-])c1ccccc1-n1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2 ZINC000028335433 563059947 /nfs/dbraw/zinc/05/99/47/563059947.db2.gz BPPBARVAMLRRCO-UHFFFAOYSA-N -2 1 464.518 5.147 1 0 JKAFML O=C([O-])c1cc2cc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)ccc2n1Cc1ccccc1 ZINC000028395759 563063887 /nfs/dbraw/zinc/06/38/87/563063887.db2.gz JGAAUSGHDKGEPC-UHFFFAOYSA-N -2 1 475.353 5.495 1 0 JKAFML Cn1c2ccc([N-]S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2c(-c2ccccc2)c1C(=O)[O-] ZINC000028397612 563063969 /nfs/dbraw/zinc/06/39/69/563063969.db2.gz ZQOFZULWLDEJSV-UHFFFAOYSA-N -2 1 482.561 6.011 1 0 JKAFML NC(=O)c1ccc2[nH]c(-c3cc(CCC(=O)[O-])cc(Br)c3[O-])c(Cc3ccccc3)c2c1 ZINC000029477255 563105017 /nfs/dbraw/zinc/10/50/17/563105017.db2.gz TYIAWFMECLEKKF-UHFFFAOYSA-N -2 1 493.357 5.010 1 0 JKAFML CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@]1(C)CC[C@H]2C1=C[C@@H](C(C)(C)O)CC[C@@H]2C ZINC000086022939 574416910 /nfs/dbraw/zinc/41/69/10/574416910.db2.gz VUKIJLQDSQXHDI-VGIUEDMHSA-N -2 1 472.622 5.718 1 0 endogenous,in-man JKAFML COc1cc(-c2oc3c(CC=C(C)C)c([O-])c(CC=C(C)C)c([O-])c3c(=O)c2O)ccc1O ZINC000014727562 560225241 /nfs/dbraw/zinc/22/52/41/560225241.db2.gz YRKLNCSPCWVPPC-UHFFFAOYSA-N -2 1 452.503 5.308 1 0 biogenic,in-vitro JKAFML CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[N@@H+](C)CCCO[P@@](=O)([O-])OP(=O)([O-])[O-] ZINC000013473662 562966354 /nfs/dbraw/zinc/96/63/54/562966354.db2.gz SVYTUSJNSQHMMG-LCAIAVFMSA-N -2 1 467.480 5.344 1 0 JKAFML Cc1ccc(-c2cccc(-c3nc4c(ccc5cc(S(=O)(=O)[O-])cc([O-])c45)[nH]3)c2O)cc1C ZINC000013475412 562966947 /nfs/dbraw/zinc/96/69/47/562966947.db2.gz IPKMSZINXYQZMC-UHFFFAOYSA-N -2 1 460.511 5.325 1 0 JKAFML CC(C)(C)c1ccc(-c2cccc(-c3nc4c(ccc5cc(S(=O)(=O)[O-])cc([O-])c45)[nH]3)c2)cc1 ZINC000013475413 562966975 /nfs/dbraw/zinc/96/69/75/562966975.db2.gz MWUYAUWDJVNZDG-UHFFFAOYSA-N -2 1 472.566 6.300 1 0 JKAFML O=C([O-])c1cc(NC(=O)c2[nH]c(-c3ccccc3)nc2CC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000013674669 562983063 /nfs/dbraw/zinc/98/30/63/562983063.db2.gz DOIZLJIYVKIYPC-UHFFFAOYSA-N -2 1 499.567 5.484 1 0 JKAFML O=C([O-])CCC/C=C(\c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 ZINC000013733156 562985590 /nfs/dbraw/zinc/98/55/90/562985590.db2.gz XIMQLTCUQYUZQW-RREIPUBJSA-N -2 1 456.951 5.222 1 0 JKAFML O=C([O-])CCn1c2ccc([N-]S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2c2c1CCCC2 ZINC000028335894 563059911 /nfs/dbraw/zinc/05/99/11/563059911.db2.gz GJOGHJHXXVCJAK-UHFFFAOYSA-N -2 1 474.582 5.463 1 0 JKAFML CC[C@@H](Oc1cccc(CN(CCCOc2ccccc2)c2nc3c(cccc3[O-])o2)c1)C(=O)[O-] ZINC000028900726 563086047 /nfs/dbraw/zinc/08/60/47/563086047.db2.gz QCHORGPKCWHJRI-HSZRJFAPSA-N -2 1 476.529 5.251 1 0 JKAFML C=C/C(=C\CC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O)CC/C=C(\C)CCC=C(C)C ZINC000040614057 563146841 /nfs/dbraw/zinc/14/68/41/563146841.db2.gz RJJZFDPKQXWXRC-MQKPGIJDSA-N -2 1 462.460 6.525 1 0 JKAFML C=C/C(=C\CC/C(C)=C/CO[P@@](=O)([O-])O[P@](=O)([O-])O)CC/C=C(\C)CCC=C(C)C ZINC000040614057 563146842 /nfs/dbraw/zinc/14/68/42/563146842.db2.gz RJJZFDPKQXWXRC-MQKPGIJDSA-N -2 1 462.460 6.525 1 0 JKAFML CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@@]2(C)O)C1(C)C ZINC000014584575 574413476 /nfs/dbraw/zinc/41/34/76/574413476.db2.gz IBLPTYJTKWQCDX-XJTWYUKISA-N -2 1 472.622 5.408 1 0 endogenous,in-man JKAFML CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@@]1(C)CC[C@H]2C1=C[C@@H](C(C)(C)O)CC[C@@H]2C ZINC000100782657 574418944 /nfs/dbraw/zinc/41/89/44/574418944.db2.gz VUKIJLQDSQXHDI-VOMYEITESA-N -2 1 472.622 5.718 1 0 endogenous,in-man JKAFML CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[P@](=O)([O-])O ZINC000013489398 562968706 /nfs/dbraw/zinc/96/87/06/562968706.db2.gz SPVTYABZHGVPOA-VYYGCETASA-N -2 1 491.565 5.154 1 0 JKAFML C=C/C(=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000013557446 562973963 /nfs/dbraw/zinc/97/39/63/562973963.db2.gz LCLOQXIAVGWVEU-RFRQLJORSA-N -2 1 462.460 6.525 1 0 JKAFML C=C/C(=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000013557446 562973965 /nfs/dbraw/zinc/97/39/65/562973965.db2.gz LCLOQXIAVGWVEU-RFRQLJORSA-N -2 1 462.460 6.525 1 0 JKAFML O=C([O-])CCNc1cc(Cl)c(-c2cccc3c(Br)c([O-])ccc32)c(Cl)c1 ZINC000028527049 563068099 /nfs/dbraw/zinc/06/80/99/563068099.db2.gz BTHQJOROLTXSRV-UHFFFAOYSA-N -2 1 455.135 6.168 1 0 JKAFML CC(C)c1cc(Oc2c(Br)cc(NC[P@](=O)([O-])O)cc2Br)ccc1O ZINC000040863003 563150443 /nfs/dbraw/zinc/15/04/43/563150443.db2.gz YZCJJTBDQXIRJA-UHFFFAOYSA-N -2 1 495.104 5.380 1 0 JKAFML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc(-c2cnn(Cc3ccc4ccccc4c3)c2)c1 ZINC000045244938 563181469 /nfs/dbraw/zinc/18/14/69/563181469.db2.gz FFLPENZMNFDZSO-UHFFFAOYSA-N -2 1 483.549 5.251 1 0 JKAFML CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@@]2(C)O)C1(C)C ZINC000014584572 574413499 /nfs/dbraw/zinc/41/34/99/574413499.db2.gz IBLPTYJTKWQCDX-KRRNQYTASA-N -2 1 472.622 5.408 1 0 endogenous,in-man JKAFML CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1[O-])[C@@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@@]2(C)O)C1(C)C ZINC000100782626 574418935 /nfs/dbraw/zinc/41/89/35/574418935.db2.gz IBLPTYJTKWQCDX-NIQIIQTRSA-N -2 1 472.622 5.408 1 0 endogenous,in-man JKAFML O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccs3)c1)C1CC1)CCCCCC2 ZINC000102194431 581101495 /nfs/dbraw/zinc/10/14/95/581101495.db2.gz SKQQROOTXODLMB-JOCHJYFZSA-N -2 1 485.627 5.409 1 0 JKAFML