smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c2c(cc3c1[C@H](c1c([O-])n(C)c(=O)n(C)c1=O)C1(CC3)C(=O)N(C)C(=O)N(C)C1=O)OCO2 ZINC000002104256 551762675 /nfs/dbraw/zinc/76/26/75/551762675.db2.gz KSURCRMUPGPGSM-CQSZACIVSA-N -1 0 500.464 -0.358 50 0 biogenic KBAARM COc1c2c(cc3c1[C@@H](c1c([O-])n(C)c(=O)n(C)c1=O)C1(CC3)C(=O)N(C)C(=O)N(C)C1=O)OCO2 ZINC000002104258 551762643 /nfs/dbraw/zinc/76/26/43/551762643.db2.gz KSURCRMUPGPGSM-AWEZNQCLSA-N -1 0 500.464 -0.358 50 0 biogenic KBAARM NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1 ZINC000002555404 552129821 /nfs/dbraw/zinc/12/98/21/552129821.db2.gz SYLKGLMBLAAGSC-LUQKVYGDSA-O -1 0 533.564 -0.559 50 0 in-man KBAARM [NH3+]Cc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@H]12 ZINC000003830434 552418964 /nfs/dbraw/zinc/41/89/64/552418964.db2.gz SLAYUXIURFNXPG-CRAIPNDOSA-N -1 0 519.565 -0.710 50 0 world KBAARM NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1 ZINC000003830467 552418909 /nfs/dbraw/zinc/41/89/09/552418909.db2.gz SYLKGLMBLAAGSC-QLVMHMETSA-O -1 0 533.564 -0.559 50 0 in-man KBAARM CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000003831120 552419469 /nfs/dbraw/zinc/41/94/69/552419469.db2.gz YPBATNHYBCGSSN-VWPFQQQWSA-N -1 0 539.592 -0.234 50 0 world KBAARM CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000003831121 552419472 /nfs/dbraw/zinc/41/94/72/552419472.db2.gz YPBATNHYBCGSSN-VMUDFCTBSA-N -1 0 539.592 -0.234 50 0 KBAARM CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O ZINC000003831346 552419675 /nfs/dbraw/zinc/41/96/75/552419675.db2.gz IVBHGBMCVLDMKU-LYKCQVCGSA-N -1 0 517.564 -0.240 50 0 biogenic,in-vitro KBAARM CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O ZINC000003831347 552419704 /nfs/dbraw/zinc/41/97/04/552419704.db2.gz IVBHGBMCVLDMKU-RDNQGFKOSA-N -1 0 517.564 -0.240 50 0 KBAARM CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O ZINC000003913937 552421938 /nfs/dbraw/zinc/42/19/38/552421938.db2.gz IVBHGBMCVLDMKU-GXNBUGAJSA-N -1 0 517.564 -0.240 50 0 biogenic,fda KBAARM NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1 ZINC000003977820 552424225 /nfs/dbraw/zinc/42/42/25/552424225.db2.gz SYLKGLMBLAAGSC-WJPUGNRLSA-O -1 0 533.564 -0.559 50 0 KBAARM NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1 ZINC000003977821 552424293 /nfs/dbraw/zinc/42/42/93/552424293.db2.gz SYLKGLMBLAAGSC-XPIZARPCSA-O -1 0 533.564 -0.559 50 0 KBAARM CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O ZINC000003977927 552424506 /nfs/dbraw/zinc/42/45/06/552424506.db2.gz IVBHGBMCVLDMKU-LDNFRZNASA-N -1 0 517.564 -0.240 50 0 biogenic,in-man KBAARM CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000004097363 552436262 /nfs/dbraw/zinc/43/62/62/552436262.db2.gz YPBATNHYBCGSSN-QDEZUTFSSA-N -1 0 539.592 -0.234 50 0 in-man KBAARM Cc1cc(=O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1 ZINC000004215257 552449811 /nfs/dbraw/zinc/44/98/11/552449811.db2.gz PWAUCHMQEXVFJR-PMAPCBKXSA-N -1 0 612.650 -0.086 50 0 world KBAARM CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O ZINC000005273679 552496333 /nfs/dbraw/zinc/49/63/33/552496333.db2.gz IVBHGBMCVLDMKU-CJXDPKRBSA-N -1 0 517.564 -0.240 50 0 KBAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](CSC)C(=O)NCC(=O)NCC(=O)[O-])c(=O)oc2c1 ZINC000008790516 553146632 /nfs/dbraw/zinc/14/66/32/553146632.db2.gz UZQQCHMPOOEDOY-AWEZNQCLSA-N -1 0 509.537 -0.174 50 0 biogenic KBAARM CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O ZINC000009212401 553221324 /nfs/dbraw/zinc/22/13/24/553221324.db2.gz IVBHGBMCVLDMKU-YYQBIWNASA-N -1 0 517.564 -0.240 50 0 biogenic,in-vitro KBAARM C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000009331632 553242678 /nfs/dbraw/zinc/24/26/78/553242678.db2.gz JNNGAQFTXYCCDK-JVPBZIDWSA-N -1 0 509.519 -0.187 50 0 biogenic KBAARM CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O ZINC000011592733 291624310 /nfs/dbraw/zinc/62/43/10/291624310.db2.gz IVBHGBMCVLDMKU-DSEONOSFSA-N -1 0 517.564 -0.240 50 0 biogenic,in-vitro KBAARM CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000011616730 553339557 /nfs/dbraw/zinc/33/95/57/553339557.db2.gz YPBATNHYBCGSSN-ZJOBFFGXSA-N -1 0 539.592 -0.234 50 0 KBAARM CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000011616731 553339584 /nfs/dbraw/zinc/33/95/84/553339584.db2.gz YPBATNHYBCGSSN-ZOMKSWQUSA-N -1 0 539.592 -0.234 50 0 KBAARM CCCCn1c2c(c(=O)[nH]c1=O)[C@]([N-]S(=O)(=O)c1nnc(NC(C)=O)s1)(C(F)(F)F)C(=O)N2 ZINC000012411021 553363153 /nfs/dbraw/zinc/36/31/53/553363153.db2.gz FQWOLXBGBDRSPZ-CQSZACIVSA-N -1 0 511.464 -0.165 50 0 KBAARM CCCCn1c2c(c(=O)[nH]c1=O)[C@@]([N-]S(=O)(=O)c1nnc(NC(C)=O)s1)(C(F)(F)F)C(=O)N2 ZINC000012411023 553363160 /nfs/dbraw/zinc/36/31/60/553363160.db2.gz FQWOLXBGBDRSPZ-AWEZNQCLSA-N -1 0 511.464 -0.165 50 0 KBAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@@H](CC(=O)OC)C(=O)OC)CC3)nc21 ZINC000012413829 553364703 /nfs/dbraw/zinc/36/47/03/553364703.db2.gz NDOGAZSYEIUYHB-AWEZNQCLSA-N -1 0 506.541 -0.389 50 0 KBAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@H](CC(=O)OC)C(=O)OC)CC3)nc21 ZINC000012413831 553364689 /nfs/dbraw/zinc/36/46/89/553364689.db2.gz NDOGAZSYEIUYHB-CQSZACIVSA-N -1 0 506.541 -0.389 50 0 KBAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)[O-])CC1 ZINC000012864100 553423314 /nfs/dbraw/zinc/42/33/14/553423314.db2.gz QVNJWEBIZAIZBK-SFHVURJKSA-N -1 0 528.653 -0.049 50 0 biogenic KBAARM NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000015967739 553547194 /nfs/dbraw/zinc/54/71/94/553547194.db2.gz INNZRDDKBCDNKN-ZCNNSNEGSA-N -1 0 521.530 -0.091 50 0 biogenic KBAARM NC(=O)NCCC[C@@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-] ZINC000015970953 553547525 /nfs/dbraw/zinc/54/75/25/553547525.db2.gz MGXMYITWBPVZIO-JTTJXQCZSA-N -1 0 516.555 -0.370 50 0 KBAARM COC(=O)c1sc(S(=O)(=O)[N-]CC(=O)OCC(=O)NC(=O)NCC(C)C)c(C(=O)OC)c1C ZINC000016044202 553553684 /nfs/dbraw/zinc/55/36/84/553553684.db2.gz UNNXSDFLZJNAAP-UHFFFAOYSA-N -1 0 507.543 -0.067 50 0 KBAARM O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)[O-] ZINC000022061958 553725131 /nfs/dbraw/zinc/72/51/31/553725131.db2.gz KWNGAZCDAJSVLC-OSAWLIQMSA-N -1 0 523.612 -0.117 50 0 in-vitro KBAARM NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000037319603 554234790 /nfs/dbraw/zinc/23/47/90/554234790.db2.gz ULZWFXIVOKBHHG-UFYCRDLUSA-N -1 0 521.530 -0.091 50 0 biogenic KBAARM COC(=O)C[C@@H]1C(C(=O)[O-])=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccccc1 ZINC000038143799 291628914 /nfs/dbraw/zinc/62/89/14/291628914.db2.gz JGHUOJAZXGSFRI-HOWDAYCMSA-N -1 0 550.513 -0.510 50 0 biogenic,in-vitro KBAARM COC(=O)C[C@@H]1C(C(=O)[O-])=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1 ZINC000067910988 291628926 /nfs/dbraw/zinc/62/89/26/291628926.db2.gz MGEVYVDQMTWJNV-HOPHSATRSA-N -1 0 566.512 -0.804 50 0 biogenic,in-vitro KBAARM NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070698993 553615326 /nfs/dbraw/zinc/61/53/26/553615326.db2.gz ULZWFXIVOKBHHG-AABGKKOBSA-N -1 0 521.530 -0.091 50 0 biogenic KBAARM C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000070699618 553616552 /nfs/dbraw/zinc/61/65/52/553616552.db2.gz LMUMSTDFKNDDQP-MRFFXTKBSA-N -1 0 534.529 -0.096 50 0 biogenic KBAARM C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-] ZINC000070699744 553616909 /nfs/dbraw/zinc/61/69/09/553616909.db2.gz OAIQRRBUDHZSIV-YSSFQJQWSA-N -1 0 538.561 -0.004 50 0 biogenic KBAARM C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000070699746 553616889 /nfs/dbraw/zinc/61/68/89/553616889.db2.gz LMUMSTDFKNDDQP-SVIJTADQSA-N -1 0 534.529 -0.096 50 0 biogenic KBAARM C[C@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070700187 553617925 /nfs/dbraw/zinc/61/79/25/553617925.db2.gz WNDMAAJLQRMVRI-KKTRPPJXSA-N -1 0 539.545 -0.826 50 0 biogenic KBAARM C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070700189 553617978 /nfs/dbraw/zinc/61/79/78/553617978.db2.gz WNDMAAJLQRMVRI-MMCAFHBRSA-N -1 0 539.545 -0.826 50 0 biogenic KBAARM NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000070700240 553618185 /nfs/dbraw/zinc/61/81/85/553618185.db2.gz INNZRDDKBCDNKN-UFYCRDLUSA-N -1 0 521.530 -0.091 50 0 biogenic KBAARM NC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000070706947 553629321 /nfs/dbraw/zinc/62/93/21/553629321.db2.gz UECHFPBHKIBUCF-UFYCRDLUSA-N -1 0 566.571 -0.941 50 0 biogenic KBAARM NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-] ZINC000070707536 553630962 /nfs/dbraw/zinc/63/09/62/553630962.db2.gz NNIHFFYECFAHNW-ACRUOGEOSA-N -1 0 595.613 -0.758 50 0 biogenic KBAARM CC(=O)Nc1nnc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)s1 ZINC000101279785 554705331 /nfs/dbraw/zinc/70/53/31/554705331.db2.gz WFZKQRVYUUICJF-MRXNPFEDSA-N -1 0 546.469 -0.522 50 0 KBAARM CC(=O)Nc1nnc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)s1 ZINC000101279787 554705307 /nfs/dbraw/zinc/70/53/07/554705307.db2.gz WFZKQRVYUUICJF-INIZCTEOSA-N -1 0 546.469 -0.522 50 0 KBAARM CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)[O-] ZINC000101660614 554821776 /nfs/dbraw/zinc/82/17/76/554821776.db2.gz GMMDQHZZIFLHLH-UHFFFAOYSA-N -1 0 584.660 -0.155 50 0 KBAARM COC(=O)C[C@@H]1C(C(=O)[O-])=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C/COC(=O)/C=C/c1ccc(O)cc1 ZINC000102070347 554873672 /nfs/dbraw/zinc/87/36/72/554873672.db2.gz MGEVYVDQMTWJNV-KMSMSTEWSA-N -1 0 566.512 -0.804 50 0 KBAARM C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000198690437 571568342 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