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]1CCN(c2c(N)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)C1 ZINC000049799822 205129740 /nfs/dbraw/zinc/12/97/40/205129740.db2.gz GKORDGXFZIFUPW-GFCCVEGCSA-N 0 2 384.436 1.640 1 0 GDAFLN Cc1ccc([C@@H](c2c(O)n(C)c(=O)n(C)c2=O)C(F)(F)C(=O)N(C)C)cc1 ZINC000006522676 204183119 /nfs/dbraw/zinc/18/31/19/204183119.db2.gz ABPVWQZXEGYKQC-ZDUSSCGKSA-N 0 2 381.379 1.469 1 0 GDAFLN O=S(=O)(Cc1n[nH]c(=S)o1)c1c[nH]cc1S(=O)(=O)c1ccccc1 ZINC000043120245 205082344 /nfs/dbraw/zinc/08/23/44/205082344.db2.gz XKGMBICGJXCGRZ-UHFFFAOYSA-N 0 2 385.448 1.867 1 0 GDAFLN COc1ccncc1Oc1ccc(N2C(=O)CCC23C(=O)NC(=O)NC3=O)cc1 ZINC000028132849 581097709 /nfs/dbraw/zinc/09/77/09/581097709.db2.gz ABVSHXSHGCSUFR-UHFFFAOYSA-N 0 2 396.359 1.954 1 0 GDAFLN CC[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)CC1 ZINC000038424428 205035708 /nfs/dbraw/zinc/03/57/08/205035708.db2.gz JFUHXTFZSVKCSK-NSHDSACASA-N 0 2 375.400 1.934 1 0 GDAFLN COc1cccc(Oc2ccc(N3C(=O)CCC34C(=O)NC(=O)NC4=O)cc2)c1 ZINC000003819195 204020284 /nfs/dbraw/zinc/02/02/84/204020284.db2.gz VLYKOMJYRYYWFW-UHFFFAOYSA-N 0 2 395.371 1.719 1 0 GDAFLN C[NH+]1CCN(c2c(N)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC1 ZINC000003789647 204019161 /nfs/dbraw/zinc/01/91/61/204019161.db2.gz CYHMBACPZPOTBO-UHFFFAOYSA-N 0 2 375.404 1.090 1 0 GDAFLN O=C(O)c1cn(C2CC2)c2nc(N3CC[C@@H]4NC(=O)O[C@@H]4C3)c(F)cc2c1=O ZINC000095591321 136182393 /nfs/dbraw/zinc/18/23/93/136182393.db2.gz ULCUDPQJBSUITF-QWHCGFSZSA-N 0 2 388.355 1.256 1 0 GDAFLN COc1c(O)c2c(O)cc(C)c3c2c(c1O)C(=O)[C@](O)(C(C)(C)C(C)=O)C3=O ZINC000005850560 204154123 /nfs/dbraw/zinc/15/41/23/204154123.db2.gz GYDRFDXVHHUERI-FQEVSTJZSA-N 0 2 388.372 1.999 1 0 GDAFLN Cn1cc(C(=O)[O-])c(=O)c2cc(N)c(N3CCN(c4cccc[nH+]4)CC3)cc21 ZINC000001488509 206384676 /nfs/dbraw/zinc/38/46/76/206384676.db2.gz JZAYPNOYPQPYNB-UHFFFAOYSA-N 0 2 379.420 1.541 1 0 GDAFLN O=C(O)c1cn(C2CC2)c2nc(N3CC[C@H]4NC(=O)O[C@@H]4C3)c(F)cc2c1=O ZINC000095591320 136182416 /nfs/dbraw/zinc/18/24/16/136182416.db2.gz ULCUDPQJBSUITF-CHWSQXEVSA-N 0 2 388.355 1.256 1 0 GDAFLN COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3c[nH]c4ccccc34)[nH]c2=O)cc1OC ZINC000028011590 207333658 /nfs/dbraw/zinc/33/36/58/207333658.db2.gz QRNGDVVTRCNUDO-YYIZJUOFSA-N 0 2 389.411 1.219 1 0 GDAFLN O=c1cnn(-c2ccc(S(=O)(=O)Cc3ccc(Cl)cc3)cc2)c(=O)[nH]1 ZINC000028764137 207348024 /nfs/dbraw/zinc/34/80/24/207348024.db2.gz TXDWIDXKWBUVKS-UHFFFAOYSA-N 0 2 377.809 1.548 1 0 GDAFLN CCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21 ZINC000084668657 136175013 /nfs/dbraw/zinc/17/50/13/136175013.db2.gz VBTHYTLXDSJFMT-UHFFFAOYSA-N 0 2 375.400 1.951 1 0 GDAFLN O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CC[C@H](O)C3)c(F)cc2c1=O ZINC000026474047 207314504 /nfs/dbraw/zinc/31/45/04/207314504.db2.gz YPDHGUMPICIPQO-LBPRGKRZSA-N 0 2 387.342 1.933 1 0 GDAFLN CC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 ZINC000026021395 207309229 /nfs/dbraw/zinc/30/92/29/207309229.db2.gz IDYYIQOBERWHHU-UHFFFAOYSA-N 0 2 380.470 1.414 1 0 GDAFLN O=c1cnn(-c2ccc(S(=O)(=O)NC3CCCCC3)c(Cl)c2)c(=O)[nH]1 ZINC000026022396 207309450 /nfs/dbraw/zinc/30/94/50/207309450.db2.gz CLWZUTKNMPMBDQ-UHFFFAOYSA-N 0 2 384.845 1.185 1 0 GDAFLN O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CC[C@@H](O)C3)c(F)cc2c1=O ZINC000026474040 207314070 /nfs/dbraw/zinc/31/40/70/207314070.db2.gz YPDHGUMPICIPQO-GFCCVEGCSA-N 0 2 387.342 1.933 1 0 GDAFLN O=C([O-])c1cn(C2CC2)c2cc(-n3cc(Cn4cc[nH+]c4)nn3)c(F)cc2c1=O ZINC000098081952 208368215 /nfs/dbraw/zinc/36/82/15/208368215.db2.gz RYIHMOXXDTXFLG-UHFFFAOYSA-N 0 2 394.366 1.999 1 0 GDAFLN C[C@H]1Sc2c(C(=O)[O-])c(=O)c3cc(F)c(N4CC[NH+](CCO)CC4)cc3n21 ZINC000027525194 207325135 /nfs/dbraw/zinc/32/51/35/207325135.db2.gz DRCJWYSQCKXGGG-SNVBAGLBSA-N 0 2 393.440 1.577 1 0 GDAFLN Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2ccc(=O)[nH]c21 ZINC000013907666 207004089 /nfs/dbraw/zinc/00/40/89/207004089.db2.gz WEEPXEIATGBQQK-CYBMUJFWSA-N 0 2 384.417 1.735 1 0 GDAFLN COc1ccc(Cc2nnc3sc(-c4cc(O)[nH]c(=O)c4)nn23)cc1OC ZINC000028712870 207346011 /nfs/dbraw/zinc/34/60/11/207346011.db2.gz KTINSBZOPFNGIZ-UHFFFAOYSA-N 0 2 385.405 1.855 1 0 GDAFLN O=C1CCC2(C(=O)NC(=O)NC2=O)N1c1ccc(Oc2ccc(F)cc2)nc1 ZINC000001494792 206384784 /nfs/dbraw/zinc/38/47/84/206384784.db2.gz XTGSXSLCZLEGOR-UHFFFAOYSA-N 0 2 384.323 1.245 1 0 GDAFLN C[C@@H]1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C=O)CC4)c(c32)S1 ZINC000027100643 207323070 /nfs/dbraw/zinc/32/30/70/207323070.db2.gz DYUZJVWCVUBRRM-SNVBAGLBSA-N 0 2 391.424 1.611 1 0 GDAFLN COCCn1c2ccccc2c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c1=O ZINC000101036507 208385652 /nfs/dbraw/zinc/38/56/52/208385652.db2.gz IIGWBXJSYAZDRJ-UHFFFAOYSA-N 0 2 399.428 1.915 1 0 GDAFLN COc1c(O)c2c(O)cc(C)c3c2c(c1O)C(=O)[C@@](O)(C(C)(C)C(C)=O)C3=O ZINC000001635323 206260363 /nfs/dbraw/zinc/26/03/63/206260363.db2.gz GYDRFDXVHHUERI-HXUWFJFHSA-N 0 2 388.372 1.999 1 0 GDAFLN CN(C)C(=O)C(F)(F)[C@H](c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O ZINC000001654931 206388910 /nfs/dbraw/zinc/38/89/10/206388910.db2.gz PMLQPWXQROUZAI-GFCCVEGCSA-N 0 2 385.342 1.299 1 0 GDAFLN O=C1NCC2(C(=O)NC(=O)NC2=O)N1c1ccc(Oc2ccc(F)cc2)nc1 ZINC000028960299 207352837 /nfs/dbraw/zinc/35/28/37/207352837.db2.gz DJCAIEAYZGFFDA-UHFFFAOYSA-N 0 2 385.311 1.488 1 0 GDAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(C(=O)N(C)C)c3)c(F)c21 ZINC000026277937 207312378 /nfs/dbraw/zinc/31/23/78/207312378.db2.gz PKWYXASEWQQJAE-UHFFFAOYSA-N 0 2 390.346 1.885 1 0 GDAFLN COc1cc2c(c(C(C)C)c1)C(=O)N(COC1=CC(=O)O[C@H]1C)S2(=O)=O ZINC000027524370 207325165 /nfs/dbraw/zinc/32/51/65/207325165.db2.gz FTWUDUBMQQJPRT-JTQLQIEISA-N 0 2 381.406 1.766 1 0 GDAFLN COc1cc2c(c(C(C)C)c1)C(=O)N(COC1=CC(=O)OC1C)S2(=O)=O ZINC000027524370 207325170 /nfs/dbraw/zinc/32/51/70/207325170.db2.gz FTWUDUBMQQJPRT-JTQLQIEISA-N 0 2 381.406 1.766 1 0 GDAFLN C/C=C(/CO)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3cc2OC1(C)C ZINC000085595314 291103692 /nfs/dbraw/zinc/10/36/92/291103692.db2.gz ZDTLYBOFLSPSTL-AGHZKPIHSA-N 0 2 390.388 1.555 1 0 biogenic,in-vitro GDAFLN O=C([O-])[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC[NH2+]1 ZINC000095586910 136182395 /nfs/dbraw/zinc/18/23/95/136182395.db2.gz QJZVWIRZVZHXHX-CYBMUJFWSA-N 0 2 375.356 1.037 1 0 GDAFLN O=C([O-])[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC[NH2+]1 ZINC000095586909 136182411 /nfs/dbraw/zinc/18/24/11/136182411.db2.gz QJZVWIRZVZHXHX-ZDUSSCGKSA-N 0 2 375.356 1.037 1 0 GDAFLN C[C@@H]1Sc2c(C(=O)[O-])c(=O)c3cc(F)c(N4CC[NH+](CCO)CC4)cc3n21 ZINC000027525193 210513588 /nfs/dbraw/zinc/51/35/88/210513588.db2.gz DRCJWYSQCKXGGG-JTQLQIEISA-N 0 2 393.440 1.577 1 0 GDAFLN O=C([O-])c1cc(C[N@@H+]2CCN(c3ccccc3)C(=O)C2)c2ccccn2c1=O ZINC000084671420 136175121 /nfs/dbraw/zinc/17/51/21/136175121.db2.gz MMOYCRVZSALJKA-UHFFFAOYSA-N 0 2 377.400 1.847 1 0 GDAFLN O=C([O-])c1cc(C[N@H+]2CCN(c3ccccc3)C(=O)C2)c2ccccn2c1=O ZINC000084671420 136175122 /nfs/dbraw/zinc/17/51/22/136175122.db2.gz MMOYCRVZSALJKA-UHFFFAOYSA-N 0 2 377.400 1.847 1 0 GDAFLN C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])c4n5c3c2OC[C@H]5CS4)CC1 ZINC000013600141 210071111 /nfs/dbraw/zinc/07/11/11/210071111.db2.gz HRLDMNRXOINEFN-VIFPVBQESA-N 0 2 391.424 1.630 1 0 GDAFLN COC(=O)c1sc2nc([S@@](=O)Cc3ccccn3)[nH]c2c1C(=O)OC ZINC000013448914 210061935 /nfs/dbraw/zinc/06/19/35/210061935.db2.gz FKYPEVCSOQPMKX-RUZDIDTESA-N 0 2 379.419 1.900 1 0 GDAFLN Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2ccc(=O)[nH]c21 ZINC000013907665 221292711 /nfs/dbraw/zinc/29/27/11/221292711.db2.gz WEEPXEIATGBQQK-ZDUSSCGKSA-N 0 2 384.417 1.735 1 0 GDAFLN O=C(O)c1c2scc3n2c2c(cc(F)c(N4CCNC(=O)C4)c2OC3)c1=O ZINC000100999536 136189396 /nfs/dbraw/zinc/18/93/96/136189396.db2.gz KWWHMCYZYKFBFS-UHFFFAOYSA-N 0 2 389.364 1.180 1 0 GDAFLN O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCCO ZINC000101034717 222466357 /nfs/dbraw/zinc/46/63/57/222466357.db2.gz VFEOFCAMTYGUND-UHFFFAOYSA-N 0 2 399.428 1.651 1 0 GDAFLN CN1Cc2cc(C(=O)NCCNc3cccc[nH+]3)ccc2N[C@@H](CC(=O)[O-])C1=O ZINC000003827622 220667553 /nfs/dbraw/zinc/66/75/53/220667553.db2.gz DTINBQRHDAOJQT-INIZCTEOSA-N 0 2 397.435 1.151 1 0 GDAFLN C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccncc2)c(O)c1)C(F)(F)F ZINC000013760237 221288539 /nfs/dbraw/zinc/28/85/39/221288539.db2.gz HJLSQMSOURVULD-AWEZNQCLSA-N 0 2 390.339 1.872 1 0 GDAFLN Cc1ccc([C@H](c2c(O)n(C)c(=O)n(C)c2=O)C(F)(F)C(=O)N(C)C)cc1 ZINC000001654934 212251498 /nfs/dbraw/zinc/25/14/98/212251498.db2.gz ABPVWQZXEGYKQC-CYBMUJFWSA-N 0 2 381.379 1.469 1 0 GDAFLN