CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
98,389,335 | Cc1nn(CCC#N)c2c1[P@@](=Nc1c(Cl)cccc1Cl)(N1C[C@@H](C)O[C@@H](C)C1)N(C)C(c1ccccc1)=N2 |
158,859,183 | CC(C)Nc1nc(Nc2ccc(P(C)(C)=O)cc2)ncc1C(F)(F)F.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCCC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCc4c(Cl)cc(Cl)cc4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CC4CCCC4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(F)(F)F)c3)n2)cc1 |
156,780,233 | CC(C)n1cc(C=O)c2cc(-c3nn[nH]n3)ccc21 |
168,739,938 | c1ccc(-c2nc(-c3ccc4cc5[se]c(-c6ccccc6)nc5cc4c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1 |
66,948,291 | CCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)OCC |
19,909,827 | Cc1cccc(N2N=C(c3ccco3)CC2=O)c1 |
129,535,226 | C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1Cc1cc[nH]c1 |
68,723,891 | CCCC(=O)c1ccc(OCCCCOc2cccnc2)cc1 |
90,360,358 | CNC(=O)[C@H]1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)C1 |
142,515,598 | c1ccc(-c2cc(-c3cccc4oc5ccc(-c6ccc(-c7ccccc7)c7ccccc67)cc5c34)nc(-c3ccccc3)n2)cc1 |
145,611,104 | Cc1cc(CC(=O)N2CCCC2C(=O)NCc2ccc(-c3ocnc3C)cc2)on1 |
166,594,543 | Cn1ncc2ccc(C#Cc3ccc(OC4NNNC4C(=O)O)cc3)cc21 |
91,682,063 | NNC(=O)c1ccc(OCc2ccc(F)cc2Cl)c(I)c1 |
91,590,640 | NN(C(=O)Cc1ccccc1)C(=O)c1ccccc1O |
50,883,331 | COC(=O)COc1ccc(Br)cc1Cc1ccccc1 |
140,907,735 | Cc1ccc(Cn2ccnc2NC(=O)C2(C)CN(CCCS(=O)(=O)N3CCC(O)C3)CC2c2ccc(Cl)cn2)c(N2CCOCC2)c1 |
156,799,250 | C=O.CC.CNC(=O)CCC(C=O)N(C)c1ccc(C2CCNCC2)cc1NC |
44,473,290 | CC12CN(C(=O)c3ccc4nc([N+](=O)[O-])cnc4c3)CC(C)(CN(C(=O)c3ccc4nc([N+](=O)[O-])cnc4c3)C1)C2 |
144,477,370 | COCC(C(=O)OC)N1CCC(c2ccc(F)c(F)c2)C1.NC(=O)Nc1c2c(nn1-c1ccccc1)CCC2 |
59,458,029 | CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)[n+]([O-])c2C)CC1 |
170,003,699 | CC(=O)N1CC(Oc2cc3c(N[C@H](C)c4cccc(C(C)F)c4F)nc(C)nc3[nH]c2=O)C1 |
157,751,405 | CCOC(=O)c1cc(C(C)C)n2nc(CO)c(Br)c2n1.COCc1nn2c(C(C)C)cc(C(=O)O)nc2c1-c1c(C)cccc1C.COCc1nn2c(C(C)C)cc(C(=O)O)nc2c1Br.COCc1nn2c(C(C)C)cc(C(=O)OC)nc2c1-c1c(C)cccc1C.COCc1nn2c(C(C)C)cc(C(=O)OC)nc2c1Br.Cc1cccc(C)c1B(O)O |
166,119,135 | CC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NC3CCCCC3)cc2Cl)ccc1O |
100,689,587 | Cc1c(Cl)cccc1C(=O)Nc1nc(C(C)C)nn1C |
14,753,829 | O=C(CC1CSCCN1)c1ccccc1 |
89,351,795 | C/C=C\N=C\C=C\CC |
167,411,732 | N#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6cc7ccc8cccc9c%10cccc%11ccc%12cccc(c(c6)c7c89)c%12c%11%10)c5)c4)n3)c2)cc1 |
145,273,223 | C=C/C=C\C1=C(C)C(C)(C)c2cc3c4ccccc4n(-c4cc(-c5ccccc5C#N)cc(-c5cc(-c6ccccc6)nc6c5C=CCC6)c4)c3cc21.CC.CC.CC |
99,819,034 | O=C(NCc1ccc(-n2ccnc2)cc1)[C@H]1CCCCO1 |
92,635,424 | Cc1cccnc1CNC(=O)Cn1cccc(C(=O)NCc2ccccc2)c1=O |
138,491,557 | Cc1cc(C#N)cc(C)c1CNC(=O)c1ncc(C(F)(F)F)cc1O |
156,860,039 | COc1cc(C(=O)Nc2ccc(F)c(SNc3ccc(Cl)cc3)c2)cc(Cl)c1OC |
16,803,120 | Cc1ccc(Cn2c(N3CCN(Cc4ccccc4C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 |
100,899,629 | Cc1nn(C)c(Cl)c1CN(C)CCN1CCCC[C@H]1C |
66,579,895 | O=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(-c4ccccc4)cc3)nc3cc(C(F)(F)F)ccc32)C1 |
100,696,113 | O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1)Nc1ccccc1F |
89,258,972 | CN1CCCN(O)CCC1 |
44,426,215 | Nc1ccc(CNC(=O)CNC(=O)C(CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)cn1 |
129,057,700 | CC1COC2(OC1)OCC(N)CO2 |
157,834,667 | C[C@H]1CN(C2CC2)C[C@@H]1CC(=O)c1ccc2c(c1)CC(=O)C2 |
126,294,160 | CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2Cl)c(I)c1 |
142,835,420 | COC(=O)c1cc(-n2c(C)ccc2-c2cc(I)ccc2OCc2ccccc2)ccc1OC |
170,130,741 | c1ccc2c(-c3ccc(N(c4ccc5c(ccc6c7ccccc7ccc56)c4)c4cccc5sc6ccccc6c45)cc3)cccc2c1 |
137,515,054 | CN(C)Sc1c(Cl)ccc(Nc2c(NC3(C)CCC3)c(=O)c2=O)c1O |
155,100,746 | CCNS(=O)(=O)c1cc(Nc2nncs2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1 |
70,919,682 | O=C1c2ccccc2OCC1C1C=CC=CC1 |
160,072,360 | CO[C@H](CN(CC(C)C)S(=O)(=O)c1ccc(C)cc1)[C@@H](CC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)Cc1ccccc1.CO[C@H](CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)[C@@H](CC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)Cc1ccccc1.O=O.O=O.O=[PH]=O.O=[PH]=O |
89,067,249 | CCC1(CC)c2cc(/C=C/c3ccc(-c4ccc(-c5ccccc5)c(C)c4)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21 |
97,175,133 | CC(C)NS(=O)(=O)[C@H]1CCOC1 |
16,340,633 | CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 |
18,541,370 | O=C(Nc1ccc(C(=O)C[N+](=O)[O-])c(Cl)c1)c1ccccc1 |
59,421,513 | CC(C)n1ncn2cccc12 |
166,768,478 | CNCCNCCOCCOCC(C)C |
162,446,649 | COC(=O)c1noc(C)c1NCc1ccccc1 |
67,385,508 | C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(S(=O)(=O)CC(F)(F)F)C3)cnc21 |
21,983,414 | CCCCCCCCC(CCCCCCCC)(CNC)NC |
70,297,700 | CC(C)(C)OC(=O)N(CC1CCCCC1)C1CCN(C(=O)CC2=C(C(=O)O)C(c3c(Cl)cccc3Cl)C(C(=O)O)=C(C[S@+]([O-])c3ccccc3)N2)CC1 |
23,067,443 | Cc1csc(NC(=O)c2cc(Oc3c(O)cccc3O)ccc2N)n1 |
130,471,878 | Cc1cc2[nH]c(=O)n(C(C)C)c2cc1N1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O |
141,861,571 | CCCCC(NC(=O)CNC(=O)c1cccc(NC(N)=[Nb])c1)c1cc2c(cc1C)SCO2 |
9,906,143 | CN(Cc1cc2ccccc2n1C)C(=O)c1ccccc1-c1ccoc1 |
66,893,667 | CCC1c2nncn2-c2cnc(Nc3ccc(C(=O)NC)cc3COC)nc2N1C1CCCC1 |
89,802,777 | CC(C)C1=NOC(N2CCCCC2)N1Oc1ncccc1-n1ccc2cc(S(C)(=O)=O)ccc21 |
1,761,950 | CCCCN(CCCC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O |
42,326,994 | Cn1c(Cc2ccccc2)nnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 |
4,103,768 | Cc1cccc(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)Nc2nccs2)c1C |
68,517,148 | CS(=O)(=O)N(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)C1CCCC1 |
146,286,525 | CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)n1-c1ccc(CC(C)C)cc1OC |
9,451,700 | O=C(CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1cccs1 |
143,051,547 | C=C(C)C(=O)OC(CC)COC(=O)c1ccc(S(=O)(=O)N(C(C)=O)C(=O)CC)cc1 |
92,497,275 | O=C(NCCc1c[nH]c2ccccc12)N[C@@H]1COc2ccccc2C1 |
9,563,224 | COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1OC |
5,426,992 | C#CCn1cc(/C=N\NC(=O)c2ccncc2)c2ccccc21 |
155,375,079 | COc1ccc(COc2cccc(-c3cccc(CO)c3C)c2)cc1 |
97,340,514 | COc1cccc([C@@H]2[C@H](NC(=O)Cc3ccn[nH]3)CCN2C2CC2)c1 |
11,657,029 | CCOC(=O)C(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 |
125,963,672 | CCOC(=O)c1ccc(COc2c(I)cc(/C=c3/sc4n(c3=O)[C@@H](c3ccc(OCC)c(OCC)c3)C(C(=O)OC)=CN=4)cc2OC)cc1 |
98,222,205 | CC(=O)Oc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1 |
73,603,493 | CS(=O)(=O)c1cc2c(Nc3ccc4[nH]ncc4c3)ncnc2[nH]1 |
20,071,671 | CCOC(=O)N1CCC(O)C(N(C)Cc2ccccc2)C1 |
165,343,946 | CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC)[C@H]1OC(=O)c1ccccc1 |
90,418,861 | COc1cccc(C(F)(F)F)c1CCl |
122,621,741 | c1ccc(C2CCc3nc4ccc(-c5cccnc5)cc4n32)cc1 |
166,832,473 | Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCCN(C)CC3)nc2c(F)c1Br |
26,339,422 | Cc1csc(-c2ccc(C(=O)N(C)[C@@H](C)c3cc(-c4ccccc4)n[nH]3)c(N(C)C)n2)c1 |
88,012,343 | C=CCN(CC)OCC |
118,296,967 | CC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)nn1 |
166,980,170 | CCOC(C)(OCC)C1=N[C@](N)(C(=O)N[C@H](CC(C)C)c2cc(OC)cc(=O)o2)CS1 |
54,330,531 | CCOC(=O)CCCCCN(C)S(=O)(=O)CC(C)=O |
165,115,329 | CC(Oc1c(Br)cc(C2CN(C(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-])c1c(C2CCOCC2)ccnc1Cl |
158,634,918 | CC.CC.CC.CC.CC.CC.CSSC.CSSC.CSSC.CSSC |
156,194,173 | Cc1cc(NCCOCCOCCOCCOc2ccc(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)ncc1-c1cnc2c(c1)CC(=O)N2 |
164,595,160 | CC(=O)C(C)(C)CCCCCCc1ccc(CCCCC2(C(=O)O)CC2)cc1 |
57,297,733 | CCCCC(O)NCCC |
131,978,287 | CCOc1cc(F)cc(C(F)(F)F)c1 |
13,227,877 | CC1=C(C#N)C(C(C)C)C(C#N)=C(N)O1 |
11,799,065 | CC[N+]1(C)CC[C@@](O)(/C=C/c2ccc(C)cc2)[C@H](C(=O)/C=C/c2ccc(C)cc2)C1 |
56,608,050 | O=C(NCCCOc1ccc(CN2CCNCC2CCO)cc1)c1cccnc1 |
140,578,764 | CC(O)Cc1ccc2ccccc2c1C(N)=O |
4,122,764 | COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(F)cc3)cc12 |
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