CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
139,790,785 | O=C(c1c2cccccc-2oc1=O)C(F)(F)F |
8,796,223 | CC(=O)Nc1ccccc1NC(=O)c1ccccc1SCc1ccccc1 |
159,118,403 | COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@H]5CCC[C@@H]5O)cn4)c3C)c2C)ncc1CC[C@H]1CCC[C@@H]1O |
40,442,435 | Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccccc4Cl)[C@H]3C2=O)cc1 |
70,577,735 | CN(C(=O)OC(C)(C)C)c1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1 |
117,867,585 | CCC(C)(C)COC(=O)/N=C(\N)c1ccc(NC(c2nc(OCOC(=O)C(C)(C)C(=O)OCOc3nc(C(Nc4ccc(/C(N)=N/C(=O)OCC(C)(C)CC)cc4)c4cc(OC)cc(OCCO)c4F)nn3-c3ncccn3)n(-c3ncccn3)n2)c2cc(OC)cc(OCCO)c2F)cc1 |
140,666,417 | CCCC[S+](CCCC)Cc1ccccc1C |
30,956,403 | C[C@@H](C(=O)Nc1ccccc1F)N1CCN(CC(=O)N(C)C)CC1 |
118,891,804 | CC1(C)c2ccc3c(oc4ccccc43)c2-c2ccc3[nH]c4ccccc4c3c21 |
16,249,885 | CCCn1c(NC(=O)CSc2ccc(C)cc2C)nc2ccccc21 |
69,633,214 | C[C@H](Cc1ccc(C(F)(F)F)c(F)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O |
66,920,816 | CCOC(=O)c1ccccc1-c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCC)n2)cn1 |
95,554,494 | CN(C)c1cc(N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)ncn1 |
130,319,268 | c1ccc2c(c1)CNC(Cc1ccc3c(c1)CNCC3)N2 |
71,198,719 | CP=S(=O)(c1ccccc1)c1cnc2c(C(C)=[N+]3CCCC3)cccc2c1 |
68,153,929 | CNC(=O)N1CCC(Cn2cc3c(=O)n(-c4ccccc4F)nc-3c3ccccc32)CC1 |
163,394,249 | Cc1cc(C(=O)O)ccc1CN1C[C@@H]2CNCC[C@]2(F)C1=O |
59,842,098 | COC(=O)C1(c2ccccc2)N=CN(CC2CC2)C1c1c[nH]c2ccccc12 |
76,309,928 | CNc1cc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ncn1 |
60,147,338 | CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1O[Si](C)(C)O[Si](C)(C)O[C@H]3C(=O)[C@@]1(C)[C@@H]2[C@H](OC(=O)c1ccccc1)[C@]1(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C(C)=C3C1(C)C |
122,705,441 | CC(C)CCn1cnc(C(C)(C)C)c1 |
87,354,913 | Cc1nc(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(C=O)n2)c(C)s1 |
142,911,671 | NC(=O)c1cccc(C(F)(F)F)c1Cc1nc2ccc(Cl)cc2[nH]1 |
157,274,166 | CCCCCc1ccccn1.[B] |
87,663,977 | CCC[Si](OC)(OCC)OC(C)N |
162,084,149 | Cc1cc(-c2ccccc2)cc(C(=O)CNS(=O)(=O)c2ccccc2)c1F |
68,958,228 | CCC(=O)O[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(C/C=C/CO)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C |
93,207,409 | COc1ccc(N([C@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC |
167,217,558 | CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCC6(CC5)CCN6c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)ncc3Cl)ccc2n(C(C)C)c1=O |
144,137,663 | CC.CCOC(=O)N1CCC(Nc2nc(N(C)C)ccc2[N+](=O)[O-])CC1 |
13,427,351 | C/C=C/C(=O)N(C)S(=O)(=O)c1ccc(C)cc1 |
131,764,863 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
169,701,670 | Cc1ccc(C)n1-c1nc2cc(Oc3cccnc3)cnc2n1C |
143,335,441 | CC.CC(C)C(C)c1ccncc1NN.[H][H] |
51,497,784 | Cc1cc(C)c2[nH]c(C(=O)N[C@@H](c3ccccc3)c3ccnn3C)c(C)c2c1 |
71,062,756 | O=C1CCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2C1 |
92,318,497 | CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@H](C)O3)c1 |
94,028,912 | Cc1csc(CNC(=O)NC[C@H](C)N2C[C@@H](C)O[C@H](C)C2)n1 |
167,125,268 | c1ccc(-c2cccc(N(c3ccc(-c4ccc5oc6ccc7nc(-c8ccccc8)sc7c6c5c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)cc1 |
170,278,484 | CCCCCCCCCCCCCCCCOCC(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)NCC(C)(C)OCC(C)(C)OCCNC(=O)C(C)C |
98,416,878 | COc1ccc2nc(N3C(=O)C(=O)/C(=C(\O)c4ccc(OC)c(C)c4)[C@H]3c3ccccc3F)sc2c1 |
58,457,837 | CC(C)[C@@H](NCCC1CCCCC1)C(=O)N1CC[C@](O)(C2CC=C(Cl)CC2)C(C)(C)C1 |
160,393,840 | CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)(C)C(=O)OCCC[N+](C)(C)C.CCC(C)C(=O)OC.CCCCNC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCOC(=O)C(C)(C)CC.CCOC(=O)C(C)(C)CC.CN(C)C.CN(C)C.CN(C)C.CN(C)C.CN(C)C.CN(C)C.[C+]#CNC(=O)C(C)CC.[C+]#COC(=O)C(C)(C)CC.[C+]#COC(=O)C(C)(C)CC.[C+]#COC(=O)C(C)(C)CC.[C+]#COC(=O)C(C... |
156,883,366 | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 |
168,184,044 | CC(=O)Nc1ccc(Nc2cc(C)nc(N3CCCC3)n2)cc1-c1c[nH]c2ccc(Br)cc12 |
154,406,317 | CN(C)CCOC(=O)OCc1cc(CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)cc(CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)c1 |
53,864,596 | CCCCCCCc1ccc(C2CCC(C=C(F)C#N)(OC)CC2)cc1 |
143,870,685 | CC.CC(C)(C)OC(=O)Cn1c2ccccc2c2cc(CN(CCCCN)[C@H]3CCCc4cccnc43)ncc21 |
3,140,447 | Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2C)cc1 |
131,839,662 | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)[C@@H](Cc2ccccc2)NC1=O |
154,187,213 | CC(=O)C=C(N)CN1CCC(c2ccccc2)CC1 |
76,853,774 | CC(C)(C)OC(=O)NCC(N)c1cccc(F)c1 |
140,464,827 | CC(C)(C)CS[P+](=O)[O-] |
158,891,348 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)n3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c... |
154,975,716 | CCCOC(=O)NCCC(=O)N(CC(=O)O)CC(=O)O |
59,637,006 | Cc1ccc(C(C)(C)C)c(OC(C)(C)C)c1 |
154,358,014 | Cc1ccc(N2C=CSC2)cc1C |
157,020,786 | O=C(/C=C/C1=CC2N=CN(CCCl)C(=O)C2C=C1)NO |
143,604,226 | Cc1nc(Nc2ccc(C(C)(C)C)cc2)c2nc(NCc3c(C)cccc3C)sc2n1 |
123,385,893 | c1ccc2c(c1)Oc1cc(-c3ccc4oc5ccccc5c4c3)cc3c1B2c1ccccc1O3 |
58,508,029 | C=CC(=O)N1CCN(Cc2nc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1 |
160,795,922 | C.C.CCCCCCBr.CCCCCCOc1cc(C(=O)Cl)cc(C(=O)Cl)c1.CCCCCCOc1cc(C(=O)Cl)cc(C(=O)Cl)c1.CCCCCCOc1cc(C(=O)O)cc(C(=O)O)c1.CCCCCCOc1cc(C(=O)OC)cc(C(=O)OC)c1.CCCCCCOc1cc2cc(c1)C(=O)OC/C=C\COC2=O.COC(=O)c1cc(O)cc(C(=O)OC)c1.CP.OC/C=C\CO.[O-][S+](Cl)Cl |
153,888,021 | O=C(O)c1ccc(Oc2ncncn2)cc1 |
169,716,475 | C[C@@H]1CNCCN1CCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C5(C(=O)O)CCC5)cc4)nnc2N)C3)ccn1 |
69,881,578 | CCOC(=O)[C@H]1CCCC[C@@H]1N1CCN(C(=O)C(Cc2ccc(Cl)cc2Cl)N2CCC(N)C2=O)CC1 |
125,419,798 | O=C(NCCc1cnc(SC2CCCC2)nc1)[C@@H]1CCCOC1 |
136,213,254 | COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC4CCCNC4)c4cn[nH]c4n3)cc2)c1 |
161,312,749 | Cc1ccc2c(CC(=O)Cc3ncc(C)s3)cn(C)c2c1 |
159,959,444 | CCCCN(c1nc(C)nc(N(CCCCCCN(C)C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1)C1CC(C)(C)NC(C)(C)C1.Cc1nc(N(CNc2nc(N(C)C3CC(C)(C)NC(C)(C)C3)nc(N(C)C3CC(C)(C)NC(C)(C)C3)n2)CN(C)CNc2nc(N(C)C3CC(C)(C)NC(C)(C)C3)nc(N(C)C3CC(C)(C)NC(C)(C)C3)n2)nc(N(C)C2CC(C)(C)NC(C)(C)C2)n1.Cc1nc(N2CCOCC2)nc(N(CCCCCCN(C)C2CC(C)(C)NC(C)(C)C2)C2CC(... |
160,073,962 | CNC(C#N)c1ccco1.N#Cc1nc(Br)cc(Br)c1O.[B] |
92,194,684 | CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)C1 |
150,434,911 | Nc1ncnc2c1c(C#Cc1ccccc1)nn2CC1SSCC1O |
13,526,896 | C=C=CC(=O)Oc1ccccc1 |
53,462,716 | COc1ccc(OCC2CNCCC2c2ccccc2)cc1 |
87,963,826 | O=C(COc1ncc(Cl)cc1CCS(=O)(=O)O)N1CCN(CCc2ccc(F)c(F)c2)CC1 |
8,724,207 | CCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C1CC1 |
169,883,584 | Cn1nc(Nc2nc3ncc(Oc4ccnc(N)c4)c(C#N)c3n2C)cc1C(F)(F)F |
129,115,050 | CC1CC(C)N(C(=O)CC(C)c2c[nH]c3ncc(OC(C)C)c(F)c23)C(CC(C)(C)O)C1 |
161,085,721 | CCCn1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)c1C(=O)C(=O)N[C@@H]1CCOC[C@H]1O.Cc1c(C(=O)Nc2ccc(F)nc2)c(C)n(C)c1C(=O)C(=O)NC1CCCCC1.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CCC(C)CC3)n(CCF)c2C)ccc1F.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCC[C@H]3C)n(CCF)c2C)ccc1F.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CC[C@@H](C)[C@@H]3O)n(CCF)c2C)ccc1F.C... |
159,433,755 | C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3c(F)cccc3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(Br)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(Br)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C#N)c(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C#N)cc3)nc12 |
118,960,713 | NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)SC(=C3CCC(F)(F)CC3)C2=O)cn1 |
136,714,747 | O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(-c4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)cc4)cc3)c(O)ccc2c1 |
88,419,146 | CCCCCCCC/C=C\CCCCCCC(C(=O)OC(C)C)(C(C)C)C(C)C.CCCCCCCCCCCCCC(=O)O |
144,422,674 | CCCc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1C |
44,294,745 | CCOC(=O)c1sc(SC)c2c1ccc1c3cc(OC)ccc3[nH]c12 |
70,818,704 | N#CC1(c2cc(-c3cnc(N)c(-c4cc(-c5ccccc5F)no4)n3)ccn2)CCNCC1.NC(=O)O |
118,575,708 | O=C(O)NC(c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1)C1CCC1 |
163,465,724 | Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2oc3cc(C(C)(C)C)ccc3c2c1)C(C)(C)CCC4(C)C |
161,869,879 | CCCCOC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CCOC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CCSC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CN(C)c1cc(NC(=O)Oc2ccc(C... |
87,098,200 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C2C=CC(/C=C/1C)ON2c1ccccc1)[C@H]3C[C@@H]1CC[C@@H](OC(=O)C(C)(C)Cc2ccccn2)[C@H](OC)C1 |
164,570,158 | [B]c1ccc(C(F)(F)F)cc1C(=C)NC(C(=O)N1CCC2(CC1)CC(=C)N(C)CC2c1ccccc1)C(C)(C)C |
124,951,638 | Cn1cnnc1[C@H]1CCCN1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
159,314,584 | CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5cc(F)ccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccc(Cl)cc5c4C[C@H](C)N3CC(C)(C)F)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)C3CC3(C)COC3)c(F)c2)C1 |
3,794,818 | CC(=O)NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 |
17,851,265 | COc1ccc(-c2cccnc2CO)cn1 |
129,428,760 | C[C@H](NCc1ccccc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2 |
144,193,443 | CC.COc1cc(/C=C2/SC(=O)NC2=O)cc(C)c1O |
1,813,302 | CC(C)(C)C1CCC(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)CC1 |
21,507,654 | C=CC(=O)CCCC(O)CCC(CC)C1(C)OC(C)C(C)O1 |
134,526,615 | Cc1ccc(N(C(=O)CC(=O)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2)cc1/C=C\[C@@H](C)Nc1ccccc1 |
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