CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
161,542,253 | CC(C)CC(Nc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1.COC(=O)CCNC(=O)c1ccc(C(CC(C)C)Nc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1 |
156,206,131 | [H]/N=C/c1c(NC)ccc(C)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)c(C#N)c2N2C[C@@H](C)N(C(=O)C(=C)F)[C@@H](C)C2)C1 |
68,760,239 | CCc1ccc(C2CNCC(OC(=O)OC)C2)cc1F |
139,613,032 | O=C(N[C@@H]1CON(CCc2ccccc2)C1=O)OC1=CC=c2ccccc2=CN1 |
94,799,781 | Cc1cc(-c2nnn([C@H](C)C(=O)NC(C)(C)C)n2)ccc1F |
118,939,216 | CCc1nn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCC[C@H]3O)c2)c2c1CCC(C)(C)C2 |
6,984,618 | COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2 |
7,845,637 | C[C@H](Sc1nnc(C(F)(F)F)n1N)c1ccccc1Cl |
97,119,908 | CC[C@@]1(CO)CCCN(CCC(=O)N2CCc3ccccc3C2)C1 |
4,788,774 | COc1cc(C(N)=O)ccc1OCC(=O)N1CCOCC1 |
98,896,979 | Cc1nnsc1C(=O)N1CC[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1 |
162,143,491 | C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CC(CO)(CO)CO |
168,786,696 | CC(C)c1ccc([N+](=O)[O-])c(N2CCCC2)c1 |
25,492,641 | CCOc1cc(C(=O)NCCc2cccs2)cc(OCC)c1OCC |
90,363,445 | COc1ccccc1C(=O)CCC(=O)c1cc(Cl)ccc1Cl |
139,996,752 | FC(OC(F)=C(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F)=C(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F |
131,775,563 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
134,420,148 | N#CCc1cccc(C2CC(O)CCO2)c1C1CO1 |
130,182,459 | N#CC(C#N)=C/C=C/c1ccc(-c2cc(OCCC(F)(F)F)c(-c3ccc(CCC=C(C#N)C#N)o3)s2)o1 |
169,214,561 | CC(=O)N(CC1CCCN(c2cccnc2)C1)c1ccc(=O)n(CC(=O)O)c1 |
100,783,344 | COc1ccc(CN(C)C(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc1 |
57,271,225 | CCCCCCCCCCCCCCCCCC(=O)NCCCC(N)OP(=O)(O)O |
121,431,661 | NC(=O)[C@@H]1CSSC[C@H](N2C(=O)CNC2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CN=CN2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1 |
25,817,354 | COc1ccc(-c2cc(=O)oc3cc(O[C@@H](C)C(=O)Nc4ccc(CN5CCOCC5)cc4)ccc23)cc1 |
78,324,108 | Cc1ccccc1N1CCN(C(=O)N(CC2CC2)CC2CCCO2)CC1 |
69,745,535 | CCCC1CN(C(Cc2ccc(F)c(F)c2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C1(N)CC1 |
165,381,578 | c1ccc(N2c3ccccc3Sc3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3S2)cc1 |
6,588,383 | COC(=O)[C@@H](CCSC)NC(=O)Nc1ccc(Cl)c(Cl)c1 |
23,149,544 | O=C(O)c1ccc(CC(Br)CBr)c(CC(Br)CBr)c1C(=O)O |
169,592,261 | CC(O)Nc1ccc(-c2cccc(-c3ccc4nc[nH]c4c3)c2O)cc1F |
2,121,723 | COC[C@@H](C)n1c(C)cc(C(=O)CSc2n[nH]c(-c3cc(Cl)ccc3OC)n2)c1C |
100,752,843 | CC[C@H](C)Oc1ccc(NC(=O)[C@](C)(CC)OC)c(C#N)c1 |
144,880,719 | CCC(=O)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1.CCc1ccc(O)cc1C |
144,109,590 | COc1ccc(N(c2ccc(-c3sc(-c4cc5sc(/C=C(\C#N)C(=O)O)cc5s4)c4c3OCCO4)cc2)c2ccc(-c3sc(-c4cc5sc(/C=C(\C#N)C(=O)O)cc5s4)c4c3OCCO4)cc2C(C)(C)C)cc1 |
160,500,812 | O=C1CCC(=O)N1C(=O)OCCCCC1COC(c2cccc(OCCC(CCOc3cccc(C4OCC(CCCCOC(=O)N5C(=O)CCC5=O)O4)c3)(CCOc3cccc(C4OCC(CCCCOC(=O)N5C(=O)CCC5=O)O4)c3)CCOc3cccc(C4OCC(CCCCOC(=O)N5C(=O)CCC5=O)O4)c3)c2)O1 |
153,567,115 | Cc1ccc(-c2nc(N3CCN(C)CC3)no2)nc1 |
140,600,750 | NC1=NC(c2cccc(NC(=O)C3=CCC(Cl)(C(F)(F)F)C=N3)c2)(C(F)F)COC1 |
156,913,354 | CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
69,430,108 | COc1ccccc1CNC(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1cccs1 |
167,193,250 | c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccc7oc8ccccc8c7c65)cc4)cc3)cc2)cc1 |
124,990,460 | O=C(Cn1cccn1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 |
162,045,301 | CCCCCCCCOc1ccc2[nH]cc(CCC)c2c1.NCCc1c[nH]c2ccccc12 |
59,304,113 | CC(C)(C)OC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1 |
68,693,893 | COC[C@@H]1CCCN1Cc1ccc(N)cc1 |
2,707,963 | O=C(CSc1ncnc2sccc12)NC(c1ccccc1)c1ccccc1 |
47,066,039 | O=C(NCCCCN1CCN(Cc2ccccc2)CC1)c1ccccc1I |
134,611,551 | COc1ccc(NC(=O)Nc2ccccc2C#N)cc1-c1c(Cl)cnn1C |
165,392,197 | CCC(=C/C(=O)O)/C=C/C1(O)C(C)=CC(=O)CC1(C)C |
94,825,059 | COc1c(CN[C@H](C)CN2CCCC2=O)c(C)nn1C |
167,403,723 | N#Cc1cc(-c2cccc(-c3ccccc3)c2-n2c3ccccc3c3cc(C#N)ccc32)cc(-n2c3ccccc3c3ccccc32)c1 |
159,311,910 | CC(C)OC(=O)[C@@H](N)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.N/C(=N\CCCCc1ccc(OC[C@H](N)C(=O)OC2CCCC2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.N/C(=N\CCCCc1ccc(OC[C@H](N)C(=O)OC2CCCCC2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.NC(N)=NCC(O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1 |
122,561,983 | Cc1ccsc1CN(CC(C)C)C(=O)NCC(C)(C)N(C)C |
2,901,984 | O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1 |
55,544,613 | COc1ccc(N2CCN(Cc3coc(-c4ccc(F)cc4)n3)CC2)cc1 |
67,073,740 | CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(OC)c1ccc(C(=O)NN)c(F)c1 |
64,512,613 | CN(Cc1ncn[nH]1)C(=O)c1cc(Cl)nnc1Cl |
5,912,179 | Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc(O)c(Cl)cc12 |
124,970,841 | CNC(=O)CCc1cc(C)nc([C@H]2CCCN2C(=O)CN)n1 |
23,565,799 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCC |
16,791,017 | Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N)cc2)c1 |
20,453,127 | O=c1[nH]c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1-c1ccccc1 |
154,496,088 | CC1=C[C@@H]2C(=C(C)C)C(=O)C[C@H](C)[C@H]2CC1=O |
169,729,081 | Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CCN(c3ccc(-c4cnnc(-c5cnn(C)c5)c4)cc3)CC2)C(C)(C)C)cc1 |
124,802,000 | CNC(=O)[C@H]1CN(C(=O)c2ccc3ccccc3n2)Cc2ccnn21 |
67,641,053 | COc1ccc(C(c2ccc(OC)cc2)N2CCN(C(=O)[C@H](CSc3ncccc3C(=O)O)NC(=O)c3cc4ccccc4[nH]3)CC2)cc1 |
6,976,867 | O[C@H]1Cc2cccc3cccc1c23 |
97,255,715 | CCOc1ccc(NC(=O)N[C@H]2CCO[C@]3(CCOC3)C2)cc1Cl |
30,033,685 | C[C@@H]1CC(=O)c2nc(C(=O)O)c(=O)[nH]c2C1 |
117,977,574 | O=C(NCc1ccccn1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc1 |
2,183,012 | CCOc1ccc(Br)c(/C=C2\N=C(SCc3ccccc3)SC2=O)c1 |
88,144,870 | O=C(CCCNc1ncc(C(F)(F)F)cc1Cl)NNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Br)cc2)s1.O=C(CCCNc1ncc(C(F)(F)F)cc1Cl)NNS(=O)(=O)c1ccc(CNC(=O)c2ccccc2I)s1 |
87,397,307 | CC/C=C/[C@@H](c1cccc(O)c1)C(C)C(=O)O |
51,096,730 | COc1ccc(Cl)cc1NCCC(=O)NCCCn1cncn1 |
157,684,658 | Cc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.FC(F)(F)Oc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.FC(F)(F)Oc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.c1ccc(Oc2ccccc2-c2cnc3c(c2)c(-c2ccncc2)cn3OOSc2ccccc2)cc1.c1ccc(Oc2ccccc2-c2cnc3c(c2)c(-c2cncnc2)cn3OOSc2ccccc2)cc1 |
69,209,236 | CCCCOc1ccc(S(=O)(=O)Nc2ccc(N3C=Nc4occc4C3N)cc2)cc1 |
51,522,549 | COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(O)c1 |
129,286,276 | CCCCCCCCCCCCCCN(CCCl)CCCCCCCCCCCCCC |
89,292,289 | COc1cc(/C=C/C=O)c2ccc(=O)n(CCN3CCC(N(Cc4ccc(O)c(O)c4)C(=O)OC(C)(C)C)CC3)c2c1 |
10,335,384 | CCC(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C |
46,325,934 | CCOc1ccc(NC(=O)Nc2cc(C)c3nc(NC(=O)c4ccccc4)sc3c2)cc1 |
16,376,865 | CC(=O)c1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1 |
141,700,139 | O=CC=Cc1cc(Br)cc([N+](=O)[O-])c1O |
124,637,313 | CC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O |
145,453,644 | CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)O |
97,444,515 | c1ccc(-c2ccnc(NC[C@H](c3ccncc3)N3CCOCC3)n2)nc1 |
124,776,593 | CN(C)C[C@@H]1CCCCN1C(=O)C1[C@@H]2CCCC[C@@H]12 |
89,258,483 | CCCCn1c(=O)c2ccccc2c2cc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)c(OC)c(OC)c21 |
144,700,491 | CCC=O.CCN(C)c1ccc(N)cc1 |
8,002,240 | O=C(CN1CCc2ccccc2C1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 |
58,946,378 | CC12CC3CC(CC(C3)C1)C2.[Y].[Y].[Y].[Y].[Y].[Y] |
58,036,221 | CC(C)c1ccc(N2[B]N(c3ccc(C(C)C)cn3)c3ccccc32)nc1.[Ir] |
88,473,878 | CCCCCc1cccc(COCc2cccc(CCCCC)c2C=O)c1C=O |
16,025,498 | CCc1ccc(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1 |
160,982,361 | CC(C)(C)c1ccc(-n2c3ccccc3c3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)cc1.[C-]#[N+]C1=C(C)/C(=C\c2cc3c(s2)c2sc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc2n3CC(CC)CCCC)C(=O)N(CC(CC)CCCC)C1=O |
89,328,413 | CCSC(=O)CC(O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 |
170,776,236 | CCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N |
72,126,568 | CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)c1ccccn1)CC2 |
161,593,170 | CC(C)CC1CCC(C(C)C)CC1.CC(C)CN1C2CCC1CC(C(C)C)C2.CC(C)CN1CC(C(C)(C)C)C1.CC(C)CN1CC2C(C1)C2C(C)C.CC(C)CN1CCC(C(C)C)C1.CC(C)CN1CCC(C(C)C)CC1.CC(C)CN1CCC(C)(C(C)C)CC1 |
13,304,970 | C=C(C)C(=O)c1cn2c(C)c(CC)c(OC)nc2n1 |
54,400,799 | CCOc1cc(OCC)c2ccc3c(S(=O)(=O)Cl)cc(S(=O)(=O)Cl)c4ccc1c2c43 |
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