smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000000223860 431147912 /nfs/dbraw/zinc/14/79/12/431147912.db2.gz WLEKRSMIDOFQPL-UHFFFAOYSA-N 0 2 319.411 3.055 50 10 DGCALN O=C1NC(=S)S/C1=C/c1cc(Cl)cc(Cl)c1O ZINC000001033065 431213404 /nfs/dbraw/zinc/21/34/04/431213404.db2.gz DKPUTSXUNGELDW-FARCUNLSSA-N 0 2 306.195 3.188 50 10 DGCALN CC(=Nc1cccnc1)C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000100422662 431981617 /nfs/dbraw/zinc/98/16/17/431981617.db2.gz FMAAVQBJSRLBPC-WJDWOHSUSA-N 0 2 310.332 3.329 50 10 DGCALN CC(=Nc1cccnc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000100422662 431981619 /nfs/dbraw/zinc/98/16/19/431981619.db2.gz FMAAVQBJSRLBPC-WJDWOHSUSA-N 0 2 310.332 3.329 50 10 DGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)c1C ZINC000000313566 301997256 /nfs/dbraw/zinc/99/72/56/301997256.db2.gz AQMAOYRSEDUWED-GXDHUFHOSA-N 0 2 323.352 3.149 50 10 DGCALN O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1)c1ccccc1 ZINC000004006310 181061420 /nfs/dbraw/zinc/06/14/20/181061420.db2.gz KFPBEVFQCXRYIR-UHFFFAOYSA-N 0 2 318.181 3.500 50 10 DGCALN Cc1[nH]n(-c2ccccc2C)c(=O)c1C=Nc1ccccc1O ZINC000005730817 181277808 /nfs/dbraw/zinc/27/78/08/181277808.db2.gz VNCLHTKWCBNIIL-SDNWHVSQSA-N 0 2 307.353 3.419 50 10 DGCALN CCCCc1c(O)n(-c2ccc(O)cc2)n(-c2ccccc2)c1=O ZINC000002041017 431245015 /nfs/dbraw/zinc/24/50/15/431245015.db2.gz HFHZKZSRXITVMK-QGZVFWFLSA-N 0 2 324.380 3.493 50 10 world DGCALN CCCCc1c(O)n(-c2ccccc2)n(-c2ccc(O)cc2)c1=O ZINC000002041017 431245020 /nfs/dbraw/zinc/24/50/20/431245020.db2.gz HFHZKZSRXITVMK-QGZVFWFLSA-N 0 2 324.380 3.493 50 10 world DGCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccco1 ZINC000002472437 431252268 /nfs/dbraw/zinc/25/22/68/431252268.db2.gz UZFMEXMZCWIBAZ-JXMROGBWSA-N 0 2 323.135 3.048 50 10 DGCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1 ZINC000005061480 280607698 /nfs/dbraw/zinc/60/76/98/280607698.db2.gz FLMVHXQAZQHDGM-GDNBJRDFSA-N 0 2 324.336 3.069 50 10 DGCALN Cc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)o1 ZINC000033314784 431812978 /nfs/dbraw/zinc/81/29/78/431812978.db2.gz SYXFWQUCIZYPHM-LCYFTJDESA-N 0 2 310.309 3.403 50 10 DGCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccccc1[N+](=O)[O-] ZINC000100497516 431982289 /nfs/dbraw/zinc/98/22/89/431982289.db2.gz BAOHVZBIUZSNOE-SDNWHVSQSA-N 0 2 322.324 3.313 50 10 DGCALN O=[N+]([O-])c1ccc(O)c(C2=NN[C@H](c3ccc(Cl)cc3)C2)c1 ZINC000034208707 431819835 /nfs/dbraw/zinc/81/98/35/431819835.db2.gz SZBVFVPXMNFQEE-ZDUSSCGKSA-N 0 2 317.732 3.393 50 10 DGCALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccccc1O ZINC000100148669 431981090 /nfs/dbraw/zinc/98/10/90/431981090.db2.gz LIFPSULRQAWLDN-GXDHUFHOSA-N 0 2 311.316 3.250 50 10 DGCALN Cc1cc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c(C)o1 ZINC000095464222 185371554 /nfs/dbraw/zinc/37/15/54/185371554.db2.gz QSMOAKUVLSVLIS-UHFFFAOYSA-N 0 2 301.751 3.056 50 10 DGCALN CCc1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000000215208 431146627 /nfs/dbraw/zinc/14/66/27/431146627.db2.gz JRYZFGIOWSGSLH-UHFFFAOYSA-N 0 2 319.411 3.055 50 10 DGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)cc1 ZINC000009045253 431420942 /nfs/dbraw/zinc/42/09/42/431420942.db2.gz GPIKYSGLIOACCP-PTNGSMBKSA-N 0 2 323.352 3.094 50 10 DGCALN O=c1cc2oc3cc(O)c(O)cc3c(-c3cccnc3)c-2cc1O ZINC000004881528 181168162 /nfs/dbraw/zinc/16/81/62/181168162.db2.gz LIDNLMKOIYMWGI-UHFFFAOYSA-N 0 2 321.288 3.077 50 10 DGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccs1 ZINC000001306409 431220958 /nfs/dbraw/zinc/22/09/58/431220958.db2.gz NERZNRJXHRGXOR-WQLSENKSSA-N 0 2 316.313 3.394 50 10 DGCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)[nH]1 ZINC000013535693 431558441 /nfs/dbraw/zinc/55/84/41/431558441.db2.gz JFXBJLMVWRNWBR-NTEUORMPSA-N 0 2 309.325 3.138 50 10 DGCALN Cc1oc2c(O)c(O)ccc2c(=O)c1Oc1ccccc1F ZINC000006417551 181339950 /nfs/dbraw/zinc/33/99/50/181339950.db2.gz PUJMAXLCUPSZMT-UHFFFAOYSA-N 0 2 302.257 3.444 50 10 DGCALN Cc1ccc(NC(=O)c2[nH]cnc2N=NN2CCCCC2)cc1 ZINC000008656788 431401094 /nfs/dbraw/zinc/40/10/94/431401094.db2.gz CVUAMTDJXWTFCK-QZQOTICOSA-N 0 2 312.377 3.455 50 10 DGCALN COc1ccc(N2N=C(C)C(C(C)=Nc3cccnc3)C2=O)cc1 ZINC000100422657 431981747 /nfs/dbraw/zinc/98/17/47/431981747.db2.gz SDJOZTCXEBLQGQ-ATVHPVEESA-N 0 2 322.368 3.199 50 10 DGCALN COc1ccc(-n2[nH]c(C)c(C(C)=Nc3cccnc3)c2=O)cc1 ZINC000100422657 431981749 /nfs/dbraw/zinc/98/17/49/431981749.db2.gz SDJOZTCXEBLQGQ-ATVHPVEESA-N 0 2 322.368 3.199 50 10 DGCALN O=S(=O)(Nc1nc(-c2ccccn2)cs1)c1ccccc1 ZINC000057690176 184046507 /nfs/dbraw/zinc/04/65/07/184046507.db2.gz MKUQGVJXPIMDIW-UHFFFAOYSA-N 0 2 317.395 3.006 50 10 DGCALN Cc1cccc(C)c1NS(=O)(=O)c1cccc2nsnc21 ZINC000000212945 431147038 /nfs/dbraw/zinc/14/70/38/431147038.db2.gz ZVCLOBCXUXQPKY-UHFFFAOYSA-N 0 2 319.411 3.109 50 10 DGCALN Cc1cccc(NS(=O)(=O)c2cccc3nsnc32)c1C ZINC000003620098 181042163 /nfs/dbraw/zinc/04/21/63/181042163.db2.gz WFXBYFMGOOYOAL-UHFFFAOYSA-N 0 2 319.411 3.109 50 10 DGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CC=Cc1ccco1 ZINC000000440863 431183342 /nfs/dbraw/zinc/18/33/42/431183342.db2.gz LICICFGYOWUDIY-QXAPVUDZSA-N 0 2 308.293 3.343 50 10 DGCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccco2)C1=O ZINC000000521918 431195616 /nfs/dbraw/zinc/19/56/16/431195616.db2.gz ADPKBBDKAZAPRT-JLHYYAGUSA-N 0 2 310.309 3.349 50 10 DGCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc(Cl)cn1 ZINC000100932477 431983225 /nfs/dbraw/zinc/98/32/25/431983225.db2.gz OYFYWXCSPDVQNH-GXDHUFHOSA-N 0 2 312.760 3.454 50 10 DGCALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccccc1O ZINC000015930497 182025319 /nfs/dbraw/zinc/02/53/19/182025319.db2.gz LIFPSULRQAWLDN-UVTDQMKNSA-N 0 2 311.316 3.250 50 10 DGCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc(Cl)cn1 ZINC000013648138 431562974 /nfs/dbraw/zinc/56/29/74/431562974.db2.gz OYFYWXCSPDVQNH-UVTDQMKNSA-N 0 2 312.760 3.454 50 10 DGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1cccs1 ZINC000008995739 431418401 /nfs/dbraw/zinc/41/84/01/431418401.db2.gz XWSXUJBCRLWUKT-NTMALXAHSA-N 0 2 316.313 3.394 50 10 DGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccs1 ZINC000002277734 431249981 /nfs/dbraw/zinc/24/99/81/431249981.db2.gz NERZNRJXHRGXOR-XYOKQWHBSA-N 0 2 316.313 3.394 50 10 DGCALN COc1cccc(N=Nc2c(N)n(-c3ccccc3)[nH]c2=O)c1 ZINC000252615813 432384433 /nfs/dbraw/zinc/38/44/33/432384433.db2.gz JVELLLRARVTPTA-UHFFFAOYSA-N 0 2 309.329 3.172 50 10 DGCALN CCOC(=O)c1c(C)n(C)c2c1c(O)c(O)c(Cl)c2Cl ZINC000000478384 400079484 /nfs/dbraw/zinc/07/94/84/400079484.db2.gz OYPSLECJTVLQMP-UHFFFAOYSA-N 0 2 318.156 3.381 50 10 DGCALN O=[N+]([O-])c1ccc(O)c([C@H]2NN=C(Cc3ccccc3)S2)c1 ZINC000022034005 431632289 /nfs/dbraw/zinc/63/22/89/431632289.db2.gz RSRDGDLMPJNMGU-HNNXBMFYSA-N 0 2 315.354 3.192 50 10 DGCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)Nc1ccccc1Cl ZINC000043147135 183341268 /nfs/dbraw/zinc/34/12/68/183341268.db2.gz WIKVQQKQBSDKBP-UHFFFAOYSA-N 0 2 321.720 3.276 50 10 DGCALN Cc1ccc(N=Nc2c(N)[nH]n3c2nc2c(c3=O)CCCC2)cc1 ZINC000334159075 400187571 /nfs/dbraw/zinc/18/75/71/400187571.db2.gz JMIHGUQDQQSDID-UHFFFAOYSA-N 0 2 322.372 3.207 50 10 DGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)cc1 ZINC000009012968 431421681 /nfs/dbraw/zinc/42/16/81/431421681.db2.gz RRLVYXNTJJFGRR-UVTDQMKNSA-N 0 2 309.325 3.084 50 10 DGCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1 ZINC000000229846 431150089 /nfs/dbraw/zinc/15/00/89/431150089.db2.gz FLMVHXQAZQHDGM-XNTDXEJSSA-N 0 2 324.336 3.069 50 10 DGCALN O=C1NC(=S)S/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000001483583 431229686 /nfs/dbraw/zinc/22/96/86/431229686.db2.gz GSJQEDCPPJYLPN-XVNBXDOJSA-N 0 2 306.195 3.188 50 10 DGCALN COc1cccc(N=Nc2c(N)n(-c3ccccc3)[nH]c2=O)c1 ZINC000097944950 431974970 /nfs/dbraw/zinc/97/49/70/431974970.db2.gz JVELLLRARVTPTA-VHEBQXMUSA-N 0 2 309.329 3.172 50 10 DGCALN Cc1ccc(N=Nc2c(N)[nH]n3c2nc2c(c3=O)CCCC2)cc1 ZINC000103674933 432011849 /nfs/dbraw/zinc/01/18/49/432011849.db2.gz JMIHGUQDQQSDID-QZQOTICOSA-N 0 2 322.372 3.207 50 10 DGCALN CCOc1ccc(N=Nc2c(=O)[nH]n3c2nc(C)cc3C)cc1 ZINC000252641331 432384411 /nfs/dbraw/zinc/38/44/11/432384411.db2.gz ZBZLHYBHPORVTP-UHFFFAOYSA-N 0 2 311.345 3.454 50 10 DGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CC=Cc1ccco1 ZINC000016975095 182067190 /nfs/dbraw/zinc/06/71/90/182067190.db2.gz LICICFGYOWUDIY-NDUUIVGLSA-N 0 2 308.293 3.343 50 10 DGCALN Cc1nnc(SCC(=O)c2sc3ccccc3c2O)n1C ZINC000009145159 431423279 /nfs/dbraw/zinc/42/32/79/431423279.db2.gz ZOEDJMGJUIUFED-UHFFFAOYSA-N 0 2 319.411 3.019 50 10 DGCALN O=[N+]([O-])c1ccc(O)c([C@@H]2NN=C(Cc3ccccc3)S2)c1 ZINC000022034000 431632910 /nfs/dbraw/zinc/63/29/10/431632910.db2.gz RSRDGDLMPJNMGU-OAHLLOKOSA-N 0 2 315.354 3.192 50 10 DGCALN O=C1NC(=S)S/C1=C\c1cc(Cl)cc(Cl)c1O ZINC000012339021 304658571 /nfs/dbraw/zinc/65/85/71/304658571.db2.gz DKPUTSXUNGELDW-UQCOIBPSSA-N 0 2 306.195 3.188 50 10 DGCALN CC(C)c1ccccc1NS(=O)(=O)c1cccc2nonc21 ZINC000014255755 431588321 /nfs/dbraw/zinc/58/83/21/431588321.db2.gz ZHGVAYHUQRBBGT-UHFFFAOYSA-N 0 2 317.370 3.147 50 10 DGCALN O=[N+]([O-])c1ccc(O)c(C2=NN[C@@H](c3ccc(Cl)cc3)C2)c1 ZINC000036077440 304803701 /nfs/dbraw/zinc/80/37/01/304803701.db2.gz SZBVFVPXMNFQEE-CYBMUJFWSA-N 0 2 317.732 3.393 50 10 DGCALN CCc1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000000212972 431147235 /nfs/dbraw/zinc/14/72/35/431147235.db2.gz LVJMBBZAIRFPOK-UHFFFAOYSA-N 0 2 319.411 3.055 50 10 DGCALN CCOc1ccc(N=Nc2c(=O)[nH]n3c2nc(C)cc3C)cc1 ZINC000101882220 431989714 /nfs/dbraw/zinc/98/97/14/431989714.db2.gz ZBZLHYBHPORVTP-VHEBQXMUSA-N 0 2 311.345 3.454 50 10 DGCALN O=c1c(-c2cnn(-c3ccccc3)c2)coc2c(O)c(O)ccc12 ZINC000004755915 181148723 /nfs/dbraw/zinc/14/87/23/181148723.db2.gz TVWUDTBVVQIHCD-UHFFFAOYSA-N 0 2 320.304 3.057 50 10 DGCALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccccc1O ZINC000006556836 181354001 /nfs/dbraw/zinc/35/40/01/181354001.db2.gz OSMFIEKAMCURGW-PTNGSMBKSA-N 0 2 307.353 3.419 50 10 DGCALN CN(C)c1ccc(C[NH2+]Cc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000017318110 182082807 /nfs/dbraw/zinc/08/28/07/182082807.db2.gz WQTUYEXUUYMBCA-UHFFFAOYSA-N 0 2 306.413 3.228 50 10 DGCALN O=S(=O)(Nc1ccc(O)c2ccccc12)c1cccs1 ZINC000000073745 545644138 /nfs/dbraw/zinc/64/41/38/545644138.db2.gz PGMYLDPZRWWFCZ-UHFFFAOYSA-N 0 2 305.380 3.408 50 10 DGCALN CCCCc1c(O)n(-c2ccc(O)cc2)n(-c2ccccc2)c1=O ZINC000001606505 431231982 /nfs/dbraw/zinc/23/19/82/431231982.db2.gz HFHZKZSRXITVMK-KRWDZBQOSA-N 0 2 324.380 3.493 50 10 world DGCALN CCCCc1c(O)n(-c2ccccc2)n(-c2ccc(O)cc2)c1=O ZINC000001606505 431231989 /nfs/dbraw/zinc/23/19/89/431231989.db2.gz HFHZKZSRXITVMK-KRWDZBQOSA-N 0 2 324.380 3.493 50 10 world DGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccsc1 ZINC000000105113 304655677 /nfs/dbraw/zinc/65/56/77/304655677.db2.gz FDYWTOBELSNMRB-KPKJPENVSA-N 0 2 316.313 3.394 50 10 DGCALN Cc1oc2c(O)c(O)ccc2c(=O)c1Oc1ccc(F)cc1 ZINC000006556402 431319822 /nfs/dbraw/zinc/31/98/22/431319822.db2.gz SLQORQFIQWNOPJ-UHFFFAOYSA-N 0 2 302.257 3.444 50 10 DGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc[nH]1 ZINC000009330004 431431149 /nfs/dbraw/zinc/43/11/49/431431149.db2.gz QTWBGFYFRUTUNQ-WQLSENKSSA-N 0 2 315.716 3.175 50 10 DGCALN