smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(COC(=O)Cn1[nH]cc2c(=O)ncnc1-2)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000730657244 1073392024 /nfs/dbraw/zinc/39/20/24/1073392024.db2.gz LRBCSZYSKBXHTK-UHFFFAOYSA-N 0 2 444.423 -0.094 20 10 IBCDLN COc1ccc(N2CCN(C(=O)COC(=O)Cn3[nH]cc4c(=O)ncnc3-4)CC2)cc1 ZINC000730658292 1073391799 /nfs/dbraw/zinc/39/17/99/1073391799.db2.gz SPAYCVJKCFKPSE-UHFFFAOYSA-N 0 2 426.433 -0.028 20 10 IBCDLN COCCN1C(=O)C(=CNNc2nc(=O)c3cnn(C(C)(C)C)c3[nH]2)C(=O)NC1=S ZINC000769784198 1073653485 /nfs/dbraw/zinc/65/34/85/1073653485.db2.gz QGLMJCJPRMVICX-JXMROGBWSA-N 0 2 434.482 -0.023 20 10 IBCDLN COCCN1C(=O)C(=CNNc2nc(=O)c3cnn(C(C)(C)C)c3[nH]2)C(=O)NC1=S ZINC000769784199 1073653683 /nfs/dbraw/zinc/65/36/83/1073653683.db2.gz QGLMJCJPRMVICX-YFHOEESVSA-N 0 2 434.482 -0.023 20 10 IBCDLN O=C(Nc1nc(C2=S=CC=C2)n[nH]1)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000917127505 1072761434 /nfs/dbraw/zinc/76/14/34/1072761434.db2.gz FBMBHLZUIQGDRP-UHFFFAOYSA-N 0 2 432.487 -0.197 20 10 IBCDLN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc(=O)n(-c2ccccc2)[n-]1 ZINC001147894097 1074108242 /nfs/dbraw/zinc/10/82/42/1074108242.db2.gz XWMJPVVOCZENPE-IRXDYDNUSA-N 0 2 437.460 -0.294 20 10 IBCDLN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc(=O)n(-c2ccccc2)[n-]1 ZINC001147894097 1074108238 /nfs/dbraw/zinc/10/82/38/1074108238.db2.gz XWMJPVVOCZENPE-IRXDYDNUSA-N 0 2 437.460 -0.294 20 10 IBCDLN O=C(CCNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCOCC1 ZINC001185540564 1074269670 /nfs/dbraw/zinc/26/96/70/1074269670.db2.gz BGSQUKQAOCNKDO-SECBINFHSA-N 0 2 432.385 -0.055 20 10 IBCDLN O=C(CCNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCOCC1 ZINC001185540565 1074269701 /nfs/dbraw/zinc/26/97/01/1074269701.db2.gz BGSQUKQAOCNKDO-VIFPVBQESA-N 0 2 432.385 -0.055 20 10 IBCDLN COC(=O)[C@H]1CN(C)CCN1C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185545898 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1074270445 /nfs/dbraw/zinc/27/04/45/1074270445.db2.gz IZDLWYOFWYCXRS-VIFPVBQESA-N 0 2 432.385 -0.103 20 10 IBCDLN CS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CC1 ZINC001185547575 1074270421 /nfs/dbraw/zinc/27/04/21/1074270421.db2.gz KLDXUFCFRYETOA-MRVPVSSYSA-N 0 2 438.414 -0.316 20 10 IBCDLN CS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CC1 ZINC001185547576 1074270376 /nfs/dbraw/zinc/27/03/76/1074270376.db2.gz KLDXUFCFRYETOA-QMMMGPOBSA-N 0 2 438.414 -0.316 20 10 IBCDLN O=C([C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC(N2CCNC(=O)C2)C1 ZINC001185547830 1074270477 /nfs/dbraw/zinc/27/04/77/1074270477.db2.gz MGXGDLDKNCZOBD-SECBINFHSA-N 0 2 429.385 -0.778 20 10 IBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC(N2CCNC(=O)C2)C1 ZINC001185547833 1074270310 /nfs/dbraw/zinc/27/03/10/1074270310.db2.gz MGXGDLDKNCZOBD-VIFPVBQESA-N 0 2 429.385 -0.778 20 10 IBCDLN O=C([C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC(=O)N(C2CC2)C(=O)C1 ZINC001185547873 1074270487 /nfs/dbraw/zinc/27/04/87/1074270487.db2.gz MWFZUBBDRHICJO-MRVPVSSYSA-N 0 2 428.353 -0.060 20 10 IBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC(=O)N(C2CC2)C(=O)C1 ZINC001185547874 1074270392 /nfs/dbraw/zinc/27/03/92/1074270392.db2.gz MWFZUBBDRHICJO-QMMMGPOBSA-N 0 2 428.353 -0.060 20 10 IBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCN2C(=O)COC[C@H]2C1 ZINC001185549321 1074269357 /nfs/dbraw/zinc/26/93/57/1074269357.db2.gz VCHKBFLAPGQCMH-BDAKNGLRSA-N 0 2 430.369 -0.351 20 10 IBCDLN O=C([C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCN2C(=O)COC[C@@H]2C1 ZINC001185549322 1074269380 /nfs/dbraw/zinc/26/93/80/1074269380.db2.gz VCHKBFLAPGQCMH-DTWKUNHWSA-N 0 2 430.369 -0.351 20 10 IBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCN2C(=O)COC[C@@H]2C1 ZINC001185549323 1074269299 /nfs/dbraw/zinc/26/92/99/1074269299.db2.gz VCHKBFLAPGQCMH-IUCAKERBSA-N 0 2 430.369 -0.351 20 10 IBCDLN O=C([C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCN2C(=O)COC[C@H]2C1 ZINC001185549324 1074269087 /nfs/dbraw/zinc/26/90/87/1074269087.db2.gz VCHKBFLAPGQCMH-RKDXNWHRSA-N 0 2 430.369 -0.351 20 10 IBCDLN CN1CCN(C2CN(C(=O)[C@H]3CC(=O)c4oc(=O)c5cc(O)c(O)c(O)c5c43)C2)CC1=O ZINC001185549519 1074269190 /nfs/dbraw/zinc/26/91/90/1074269190.db2.gz VPPMNRYCJJJKLR-JTQLQIEISA-N 0 2 443.412 -0.435 20 10 IBCDLN CN1CCN(C2CN(C(=O)[C@@H]3CC(=O)c4oc(=O)c5cc(O)c(O)c(O)c5c43)C2)CC1=O ZINC001185549527 1074269248 /nfs/dbraw/zinc/26/92/48/1074269248.db2.gz VPPMNRYCJJJKLR-SNVBAGLBSA-N 0 2 443.412 -0.435 20 10 IBCDLN COC(=O)[C@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCN1C ZINC001185549992 1074269331 /nfs/dbraw/zinc/26/93/31/1074269331.db2.gz TZTZRJZNTHEILA-PSASIEDQSA-N 0 2 432.385 -0.105 20 10 IBCDLN COC(=O)[C@@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCN1C ZINC001185549993 1074269276 /nfs/dbraw/zinc/26/92/76/1074269276.db2.gz TZTZRJZNTHEILA-SCZZXKLOSA-N 0 2 432.385 -0.105 20 10 IBCDLN COC(=O)[C@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCN1C ZINC001185549994 1074269013 /nfs/dbraw/zinc/26/90/13/1074269013.db2.gz TZTZRJZNTHEILA-WCBMZHEXSA-N 0 2 432.385 -0.105 20 10 IBCDLN COC(=O)[C@@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCN1C ZINC001185549995 1074269345 /nfs/dbraw/zinc/26/93/45/1074269345.db2.gz TZTZRJZNTHEILA-WPRPVWTQSA-N 0 2 432.385 -0.105 20 10 IBCDLN CN(C)S(=O)(=O)CCNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552852 1074269120 /nfs/dbraw/zinc/26/91/20/1074269120.db2.gz LNDCZAUNGABMMA-SSDOTTSWSA-N 0 2 426.403 -0.413 20 10 IBCDLN CN(C)S(=O)(=O)CCNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552856 1074269212 /nfs/dbraw/zinc/26/92/12/1074269212.db2.gz LNDCZAUNGABMMA-ZETCQYMHSA-N 0 2 426.403 -0.413 20 10 IBCDLN O=C(NCCN1CCCS1(=O)=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185557664 1074268976 /nfs/dbraw/zinc/26/89/76/1074268976.db2.gz DIJRLELJRNMNMX-MRVPVSSYSA-N 0 2 438.414 -0.269 20 10 IBCDLN O=C(NCCN1CCCS1(=O)=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185557665 1074269145 /nfs/dbraw/zinc/26/91/45/1074269145.db2.gz DIJRLELJRNMNMX-QMMMGPOBSA-N 0 2 438.414 -0.269 20 10 IBCDLN COC(=O)CC[C@H](NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)C(N)=O ZINC001185558044 1074269037 /nfs/dbraw/zinc/26/90/37/1074269037.db2.gz HVEZTAUKMZMUFM-SVRRBLITSA-N 0 2 434.357 -0.497 20 10 IBCDLN COC(=O)CC[C@H](NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)C(N)=O ZINC001185558045 1074269369 /nfs/dbraw/zinc/26/93/69/1074269369.db2.gz HVEZTAUKMZMUFM-XPUUQOCRSA-N 0 2 434.357 -0.497 20 10 IBCDLN CC(=O)N[C@@H](CO)C(=O)NCC(=O)Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O ZINC001186598635 1074293125 /nfs/dbraw/zinc/29/31/25/1074293125.db2.gz IRYZRJJKXRNVCM-INIZCTEOSA-N 0 2 425.397 -0.281 20 10 IBCDLN [NH3+]C1(C(=O)Nc2c(O)c(S(=O)(=O)[O-])c(O)c3c2C(=O)c2ccccc2C3=O)COC1 ZINC001219258032 1073371570 /nfs/dbraw/zinc/37/15/70/1073371570.db2.gz DUPOUPSOGQCLJR-UHFFFAOYSA-N 0 2 434.382 -0.214 20 10 IBCDLN O=C(NCc1nnc2n1CCC[NH2+]C2)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001219750241 1073376821 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