smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCC(C)C)C3 ZINC000085594176 291384868 /nfs/dbraw/zinc/38/48/68/291384868.db2.gz SKBHDYXJLWDAEW-IECBHUPTSA-N 0 2 430.497 4.026 1 30 biogenic,in-vitro IIEFLN CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1 ZINC000038210522 563096940 /nfs/dbraw/zinc/09/69/40/563096940.db2.gz YOFPLGJBSHLDNE-UHFFFAOYSA-N 0 2 440.909 4.374 1 30 IIEFLN CC(C)(C)c1ccc(CCC(=S)NCc2cc(F)c(NS(C)(=O)=O)c(C#N)c2)cc1 ZINC000045339793 563131938 /nfs/dbraw/zinc/13/19/38/563131938.db2.gz KTWJHZQUVNTNOU-UHFFFAOYSA-N 0 2 447.601 4.416 1 30 IIEFLN Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095585412 563188849 /nfs/dbraw/zinc/18/88/49/563188849.db2.gz HYGKFYNJUYBAEK-UHFFFAOYSA-N 0 2 437.506 4.008 1 30 IIEFLN C=CCSc1nnc2c(n1)O[C@H](c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000013154117 562985576 /nfs/dbraw/zinc/98/55/76/562985576.db2.gz AWRHCOIFMVOJSH-HXUWFJFHSA-N 0 2 444.520 4.107 3 30 IIEFLN COc1ccccc1/C=N/c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 ZINC000040379606 563099486 /nfs/dbraw/zinc/09/94/86/563099486.db2.gz LXALSUQMVPZIBL-UFFVCSGVSA-N 0 2 433.522 4.414 1 30 IIEFLN C[C@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(Cl)cc(Cl)c1O ZINC000049067749 563137378 /nfs/dbraw/zinc/13/73/78/563137378.db2.gz BDUTXTBOVHWNKN-KPCMJMSPSA-N 0 2 446.128 4.405 1 30 IIEFLN C=CCSc1nnc2c(n1)O[C@@H](c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000013154118 562985540 /nfs/dbraw/zinc/98/55/40/562985540.db2.gz AWRHCOIFMVOJSH-FQEVSTJZSA-N 0 2 444.520 4.107 3 30 IIEFLN CC1(C)OC2=C(C[C@H]1OC(=O)c1ccc(Br)cc1)C(=O)C(=O)c1ccccc12 ZINC000035246723 563089620 /nfs/dbraw/zinc/08/96/20/563089620.db2.gz CQNQFKVPYBMCAC-QGZVFWFLSA-N 0 2 441.277 4.350 1 30 IIEFLN CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ccc(C)cc1)CC[C@@H](C)C2 ZINC000028565327 563057935 /nfs/dbraw/zinc/05/79/35/563057935.db2.gz UEDYQOYXSITYBW-CYBMUJFWSA-N 0 2 436.555 4.073 1 30 IIEFLN COc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)C2=O ZINC000001902840 562925312 /nfs/dbraw/zinc/92/53/12/562925312.db2.gz CRBHBMXMUBXVEW-UUILKARUSA-N 0 2 438.071 4.388 1 30 IIEFLN O=C1c2nc(-c3ccncc3)[nH]c2C(=O)C(Cl)=C1Nc1ccc(Br)cc1 ZINC000026156681 563029071 /nfs/dbraw/zinc/02/90/71/563029071.db2.gz CVRJJKIKCJYZCX-UHFFFAOYSA-N 0 2 429.661 4.176 1 30 IIEFLN O=C1c2nc(-c3ccncc3)[nH]c2C(=O)C(Nc2ccc(Br)cc2)=C1Cl ZINC000026156681 563029073 /nfs/dbraw/zinc/02/90/73/563029073.db2.gz CVRJJKIKCJYZCX-UHFFFAOYSA-N 0 2 429.661 4.176 1 30 IIEFLN CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl ZINC000028710473 563062445 /nfs/dbraw/zinc/06/24/45/563062445.db2.gz CBNMTFFNFMTZMW-UHFFFAOYSA-N 0 2 441.893 4.423 1 30 IIEFLN O=C(CC1S/C(=N\c2ccccc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 ZINC000018246124 563022402 /nfs/dbraw/zinc/02/24/02/563022402.db2.gz VUNIVJAODXKIQZ-QTEAAIINSA-N 0 2 448.523 4.424 1 30 IIEFLN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 ZINC000018246124 563022403 /nfs/dbraw/zinc/02/24/03/563022403.db2.gz VUNIVJAODXKIQZ-QTEAAIINSA-N 0 2 448.523 4.424 1 30 IIEFLN CCOC(=O)c1c(NC(O)=NS(=O)(=O)c2ccc(C)cc2)sc2c1[C@@H](C)CCC2 ZINC000028565307 563057905 /nfs/dbraw/zinc/05/79/05/563057905.db2.gz BNHHZXJJNKNZKJ-ZDUSSCGKSA-N 0 2 436.555 4.388 1 30 IIEFLN CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1 ZINC000028710483 563062653 /nfs/dbraw/zinc/06/26/53/563062653.db2.gz FJCQEPVOAPCSDD-UHFFFAOYSA-N 0 2 441.893 4.423 1 30 IIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cccnc1-c1ccccc1 ZINC000095582056 563187761 /nfs/dbraw/zinc/18/77/61/563187761.db2.gz VJOTYMNXCJKHAJ-UHFFFAOYSA-N 0 2 435.490 4.065 1 30 IIEFLN Cc1n[nH]cc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095585423 563188923 /nfs/dbraw/zinc/18/89/23/563188923.db2.gz ZAMQTDZWYRODPR-UHFFFAOYSA-N 0 2 437.506 4.306 1 30 IIEFLN CC(C)(C)NC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1 ZINC000028710474 563062471 /nfs/dbraw/zinc/06/24/71/563062471.db2.gz TXSPZXMXFCWNMN-UHFFFAOYSA-N 0 2 427.866 4.031 1 30 IIEFLN O=C1c2[nH]c(-c3ccncc3)nc2C(=O)C(Nc2cccc(Br)c2)=C1Cl ZINC000040848034 563107682 /nfs/dbraw/zinc/10/76/82/563107682.db2.gz AWRSKJFZVZZNRX-UHFFFAOYSA-N 0 2 429.661 4.176 1 30 IIEFLN O=C1c2nc(-c3ccncc3)[nH]c2C(=O)C(Nc2cccc(Br)c2)=C1Cl ZINC000040848034 563107683 /nfs/dbraw/zinc/10/76/83/563107683.db2.gz AWRSKJFZVZZNRX-UHFFFAOYSA-N 0 2 429.661 4.176 1 30 IIEFLN Cc1oc(-c2ccccc2)nc1CC/C(=N\O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029545568 563081676 /nfs/dbraw/zinc/08/16/76/563081676.db2.gz KAVJVIDWPOYZEG-KHKYUJEISA-N 0 2 435.505 4.355 1 30 IIEFLN N#Cc1cccc(COc2cc(=O)c3c(O)c(O)c(-c4ccc5c(c4)OCO5)oc-3c2)c1 ZINC000043061244 563117623 /nfs/dbraw/zinc/11/76/23/563117623.db2.gz HUDLJTDCXGYOKM-UHFFFAOYSA-N 0 2 429.384 4.051 1 30 IIEFLN C[C@@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(Cl)cc(Cl)c1O ZINC000049067747 563137351 /nfs/dbraw/zinc/13/73/51/563137351.db2.gz BDUTXTBOVHWNKN-MXVVBNHJSA-N 0 2 446.128 4.405 1 30 IIEFLN N#CC(C(=O)C(=O)[C@H](C#N)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000001616795 555706169 /nfs/dbraw/zinc/70/61/69/555706169.db2.gz ZHYCZNYRBODWQV-HZPDHXFCSA-N 0 2 446.098 4.264 1 30 IIEFLN CCOC(=O)c1c(NC(O)=NS(=O)(=O)c2ccc(C)cc2)sc2c1[C@H](C)CCC2 ZINC000028565305 563057922 /nfs/dbraw/zinc/05/79/22/563057922.db2.gz BNHHZXJJNKNZKJ-CYBMUJFWSA-N 0 2 436.555 4.388 1 30 IIEFLN CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)([NH3+])CO[P@@](=O)([O-])O)n2)cc1F ZINC000044417051 563122139 /nfs/dbraw/zinc/12/21/39/563122139.db2.gz IJFAOCYEADEWAV-FQEVSTJZSA-N 0 2 443.456 4.238 1 30 IIEFLN CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)([NH3+])CO[P@](=O)([O-])O)n2)cc1F ZINC000044417051 563122140 /nfs/dbraw/zinc/12/21/40/563122140.db2.gz IJFAOCYEADEWAV-FQEVSTJZSA-N 0 2 443.456 4.238 1 30 IIEFLN O=C1/C(=N\O)c2c(cccc2CCc2ccccc2)N1Cc1cc(F)cc2c1OCOC2 ZINC000043122025 563118900 /nfs/dbraw/zinc/11/89/00/563118900.db2.gz CMWAKSUWKVSKDG-VYIQYICTSA-N 0 2 432.451 4.203 1 30 IIEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1cncnc1 ZINC000095584665 563188620 /nfs/dbraw/zinc/18/86/20/563188620.db2.gz MLYRCRIJAXPEOA-UHFFFAOYSA-N 0 2 435.490 4.065 1 30 IIEFLN Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCC(C)C)C3 ZINC000085594179 291384994 /nfs/dbraw/zinc/38/49/94/291384994.db2.gz SKBHDYXJLWDAEW-KHCICDEESA-N 0 2 430.497 4.026 1 30 biogenic,in-vitro IIEFLN CC1(C)OC2=C(C[C@@H]1OC(=O)c1ccc(Br)cc1)C(=O)C(=O)c1ccccc12 ZINC000035246724 563089617 /nfs/dbraw/zinc/08/96/17/563089617.db2.gz CQNQFKVPYBMCAC-KRWDZBQOSA-N 0 2 441.277 4.350 1 30 IIEFLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccccc2C(=O)C=Cc2cccc(O)c2)cc1 ZINC000073223092 563170761 /nfs/dbraw/zinc/17/07/61/563170761.db2.gz QKKAWMCESKPEIZ-SDNWHVSQSA-N 0 2 436.489 4.312 1 30 IIEFLN CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ccccc1)CC(C)(C)CC2 ZINC000028565587 563058041 /nfs/dbraw/zinc/05/80/41/563058041.db2.gz RJPWFZALKDEYAR-UHFFFAOYSA-N 0 2 436.555 4.155 1 30 IIEFLN CCCCNC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ccccc1)CCCCC2 ZINC000045287509 563128465 /nfs/dbraw/zinc/12/84/65/563128465.db2.gz WXDZDJSQAFXSIS-UHFFFAOYSA-N 0 2 449.598 4.262 1 30 IIEFLN C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(O)c-2c1=O ZINC000014727597 291377687 /nfs/dbraw/zinc/37/76/87/291377687.db2.gz LFMQYXZSJKQEKQ-IBGZPJMESA-N 0 2 438.476 4.271 1 30 biogenic,in-vitro IIEFLN C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O ZINC000014727597 291377688 /nfs/dbraw/zinc/37/76/88/291377688.db2.gz LFMQYXZSJKQEKQ-IBGZPJMESA-N 0 2 438.476 4.271 1 30 biogenic,in-vitro IIEFLN Cc1cc(C)nc(NN=C2c3cc(Br)ccc3N(Cc3ccccc3)C2=O)n1 ZINC000103822143 524578996 /nfs/dbraw/zinc/57/89/96/524578996.db2.gz GLZPUJRAOLEIOW-PLRJNAJWSA-N 0 2 436.313 4.219 3 30 IIEFLN CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2C2=N[S@](=O)ON2)cc1 ZINC000003930697 562939439 /nfs/dbraw/zinc/93/94/39/562939439.db2.gz NWZZJFYBFATYKU-YTTGMZPUSA-N 0 2 445.548 4.186 1 30 IIEFLN CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ccc(C)cc1)CC[C@H](C)C2 ZINC000028565329 563057942 /nfs/dbraw/zinc/05/79/42/563057942.db2.gz UEDYQOYXSITYBW-ZDUSSCGKSA-N 0 2 436.555 4.073 1 30 IIEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cccc(N)n2)c1 ZINC000095580919 563187384 /nfs/dbraw/zinc/18/73/84/563187384.db2.gz NFRXNEMHHBSSFM-UHFFFAOYSA-N 0 2 449.517 4.252 1 30 IIEFLN Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2ccccc2)n1 ZINC000095584285 563188551 /nfs/dbraw/zinc/18/85/51/563188551.db2.gz CEUBSVXNVNTING-UHFFFAOYSA-N 0 2 449.517 4.373 1 30 IIEFLN Cc1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N=C(O)NC(C)(C)C)ccc1Cl ZINC000028710511 563062625 /nfs/dbraw/zinc/06/26/25/563062625.db2.gz UEOOJQOQWXAQAO-UHFFFAOYSA-N 0 2 441.893 4.340 1 30 IIEFLN CCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000034354852 563086156 /nfs/dbraw/zinc/08/61/56/563086156.db2.gz LPYXRTXXLKVWKJ-UHFFFAOYSA-N 0 2 447.582 4.498 1 30 IIEFLN CCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000034354852 563086158 /nfs/dbraw/zinc/08/61/58/563086158.db2.gz LPYXRTXXLKVWKJ-UHFFFAOYSA-N 0 2 447.582 4.498 1 30 IIEFLN O=C(CC1S/C(=N\c2ccccc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 ZINC000018246126 563022397 /nfs/dbraw/zinc/02/23/97/563022397.db2.gz VUNIVJAODXKIQZ-OKPNVDCHSA-N 0 2 448.523 4.424 1 30 IIEFLN O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 ZINC000018246126 563022398 /nfs/dbraw/zinc/02/23/98/563022398.db2.gz VUNIVJAODXKIQZ-OKPNVDCHSA-N 0 2 448.523 4.424 1 30 IIEFLN CC(C)(C)NC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1 ZINC000028710482 563062553 /nfs/dbraw/zinc/06/25/53/563062553.db2.gz CSRJBCMDBFIVFN-UHFFFAOYSA-N 0 2 427.866 4.031 1 30 IIEFLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccccc2C(=O)C=Cc2ccccc2O)cc1 ZINC000073223090 563170794 /nfs/dbraw/zinc/17/07/94/563170794.db2.gz DVYBMLVVJMACNA-NTCAYCPXSA-N 0 2 436.489 4.312 1 30 IIEFLN N#CC(C(=O)C(=O)[C@@H](C#N)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000001616794 555706179 /nfs/dbraw/zinc/70/61/79/555706179.db2.gz ZHYCZNYRBODWQV-HOTGVXAUSA-N 0 2 446.098 4.264 1 30 IIEFLN CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)([NH3+])CO[P@@](=O)([O-])O)n2)cc1 ZINC000043202266 563119466 /nfs/dbraw/zinc/11/94/66/563119466.db2.gz JJPKCGYTCKVOEU-FQEVSTJZSA-N 0 2 425.466 4.099 1 30 IIEFLN CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)([NH3+])CO[P@](=O)([O-])O)n2)cc1 ZINC000043202266 563119468 /nfs/dbraw/zinc/11/94/68/563119468.db2.gz JJPKCGYTCKVOEU-FQEVSTJZSA-N 0 2 425.466 4.099 1 30 IIEFLN COc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2)c(O)c1 ZINC000096913645 563197905 /nfs/dbraw/zinc/19/79/05/563197905.db2.gz GIOZZCCDQNROBV-ONNFQVAWSA-N 0 2 434.404 4.163 1 30 IIEFLN CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ccc(C)cc1)C[C@H](C)CC2 ZINC000028565337 563057975 /nfs/dbraw/zinc/05/79/75/563057975.db2.gz WXBHDDCECOGPCJ-CYBMUJFWSA-N 0 2 436.555 4.073 1 30 IIEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc[nH]n2)cc1F ZINC000095583082 563188182 /nfs/dbraw/zinc/18/81/82/563188182.db2.gz NLVLHKSHGBCAHX-UHFFFAOYSA-N 0 2 441.469 4.137 1 30 IIEFLN N#CC(=C(O)C(=O)[C@@H](C#N)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000017188626 556672353 /nfs/dbraw/zinc/67/23/53/556672353.db2.gz ZHYCZNYRBODWQV-IYBDPMFKSA-N 0 2 446.098 4.264 1 30 IIEFLN Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000035827629 563090101 /nfs/dbraw/zinc/09/01/01/563090101.db2.gz YWXGCJWOIADHPX-UHFFFAOYSA-N 0 2 440.481 4.039 1 30 IIEFLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccccc2C(=O)C=Cc2ccc(O)cc2)cc1 ZINC000073223093 563170787 /nfs/dbraw/zinc/17/07/87/563170787.db2.gz BCFIKACSAFSIOE-XNTDXEJSSA-N 0 2 436.489 4.312 1 30 IIEFLN CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2C2=N[S@@](=O)ON2)cc1 ZINC000011687216 562979044 /nfs/dbraw/zinc/97/90/44/562979044.db2.gz NWZZJFYBFATYKU-JGCGQSQUSA-N 0 2 445.548 4.186 1 30 IIEFLN Cc1oc(-c2ccccc2)nc1CC/C(=N\O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029545565 563081658 /nfs/dbraw/zinc/08/16/58/563081658.db2.gz KAVJVIDWPOYZEG-HOIQBIFOSA-N 0 2 435.505 4.355 1 30 IIEFLN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)cc1 ZINC000018090354 563022215 /nfs/dbraw/zinc/02/22/15/563022215.db2.gz RTGKTNHTUVOLPZ-ZPKJPUMHSA-N 0 2 435.505 4.449 1 30 IIEFLN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)cc1 ZINC000018090354 563022216 /nfs/dbraw/zinc/02/22/16/563022216.db2.gz RTGKTNHTUVOLPZ-ZPKJPUMHSA-N 0 2 435.505 4.449 1 30 IIEFLN C=C(C)[C@H](O)Cc1c(O)cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c1O ZINC000014727642 291377963 /nfs/dbraw/zinc/37/79/63/291377963.db2.gz ATOPEAUOJODWMN-OAHLLOKOSA-N 0 2 426.465 4.060 1 30 endogenous,in-man IIEFLN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)cc1 ZINC000013132614 562985022 /nfs/dbraw/zinc/98/50/22/562985022.db2.gz RTGKTNHTUVOLPZ-KHUIZHDGSA-N 0 2 435.505 4.449 1 30 IIEFLN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)cc1 ZINC000013132614 562985023 /nfs/dbraw/zinc/98/50/23/562985023.db2.gz RTGKTNHTUVOLPZ-KHUIZHDGSA-N 0 2 435.505 4.449 1 30 IIEFLN CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ccc(C)cc1)C[C@@H](C)CC2 ZINC000028565335 563057979 /nfs/dbraw/zinc/05/79/79/563057979.db2.gz WXBHDDCECOGPCJ-ZDUSSCGKSA-N 0 2 436.555 4.073 1 30 IIEFLN Cc1ccc(-c2ncccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1 ZINC000095580958 563187470 /nfs/dbraw/zinc/18/74/70/563187470.db2.gz MNYVCAMKSJNVDE-UHFFFAOYSA-N 0 2 449.517 4.373 1 30 IIEFLN O=C1c2[nH]c(-c3cccnc3)nc2C(=O)C(Nc2ccc(Br)cc2)=C1Cl ZINC000026153327 563029022 /nfs/dbraw/zinc/02/90/22/563029022.db2.gz UPJLKKVCNRNTRS-UHFFFAOYSA-N 0 2 429.661 4.176 1 30 IIEFLN O=C1c2nc(-c3cccnc3)[nH]c2C(=O)C(Nc2ccc(Br)cc2)=C1Cl ZINC000026153327 563029023 /nfs/dbraw/zinc/02/90/23/563029023.db2.gz UPJLKKVCNRNTRS-UHFFFAOYSA-N 0 2 429.661 4.176 1 30 IIEFLN CC(C)(C)NC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl ZINC000028710472 563062462 /nfs/dbraw/zinc/06/24/62/563062462.db2.gz RACMNPDRNUNRGY-UHFFFAOYSA-N 0 2 427.866 4.031 1 30 IIEFLN CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1 ZINC000028710479 563062484 /nfs/dbraw/zinc/06/24/84/563062484.db2.gz MIDPYBHDAVRLGY-UHFFFAOYSA-N 0 2 441.893 4.423 1 30 IIEFLN CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(C#N)c2)cc1 ZINC000036487490 563095654 /nfs/dbraw/zinc/09/56/54/563095654.db2.gz GAFFQNLNDUKVJV-UHFFFAOYSA-N 0 2 429.611 4.277 1 30 IIEFLN