CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
20,384,030 | CC1(C)CC(O[Si](OC2CC(C)(C)N(Cc3ccccc3)C(C)(C)C2)(c2ccccc2)c2ccccc2)CC(C)(C)N1Cc1ccccc1 |
170,709,990 | CC(C)c1c(-c2ccc(F)c(F)c2)nc2n1CCN(C(=O)CN)C2(C)C.Cc1ccc(F)c(F)c1 |
154,528,145 | COc1cc(/C=C/C=C/C(=O)NC2CNC[C@H]2NC(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC |
3,167,453 | Cc1cccc(OCC(=O)NNC(=O)CSc2ncnc3sc4c(c23)CCCC4)c1 |
19,994,680 | CCOC(=O)CCC1Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc2N1C |
91,593,245 | Cc1c(N2C[C@H]3[C@@H]4C[C@H]([C@H]5O[C@@H]45)[C@H]3S2(=O)=O)ccc(C#N)c1Cl |
140,813,096 | CC(C)(C)CC1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 |
126,094,719 | CN1CCN(c2ccc(C=Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)cc2[N+](=O)[O-])CC1 |
129,467,039 | C[C@@]1(C2CCN(C(=O)CCc3ccc(C(=O)O)cc3)CC2)NC(=O)NC1=O |
10,084,721 | O[C@@]1(c2cc3cc(F)ccc3s2)CCn2cncc21 |
100,777,592 | CCCOc1ccc(NC(=O)[C@](C)(CC)OCCC)c(C)n1 |
136,736,800 | C=CCc1cccc(/C=N\n2c(-c3cccnc3)n[nH]c2=S)c1O |
122,436,130 | CN(C)C1CCN(c2ccccc2C(C)(C)C)C1 |
167,168,782 | CC(C)(C)Cc1cncc(CC(C)(C)Cc2ccncc2)c1 |
67,420,209 | C[Si](C)C(C)(C)COCCCc1ccc(Br)cc1 |
145,225,969 | Cc1cc(-c2nc(-c3cc(F)c(OCC(C)C)cc3Cl)no2)cc(OC(C)C)n1 |
21,925,463 | COc1ccc(S(=O)(=O)N2C(=O)C(NC(=O)Oc3ccccc3)(c3ccccc3OC)c3cc(Cl)c(C(F)(F)F)cc32)c(OC)c1 |
68,778,686 | C/C=C(\C)[Si](CCC)(NC1CCCC1)[Si](CC)(CC)CC |
135,742,331 | O=c1[nH]cnc2ccc(Br)c(Cl)c12 |
40,434,316 | CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(COc4ccc(Cl)c(Cl)c4)o2)N3)C1 |
90,185,662 | CC[C@H](C)[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N)cc1.N[C@@H](CO)C(=O)O |
22,572,725 | CC(C)C(=O)CCc1cnc(N)nc1 |
159,951,952 | C[C@H](CC(=O)c1ccc2ccccc2c1)CN1CCC2(CC1)C(=O)NCN2c1ccccc1.Cc1ccc(C(=O)C[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1F.O=C(C#Cc1ccccc1)CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1.O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C1C[C@H]1c1ccccc1.O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2c1.O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cnc2ccccc2c1 |
151,102,809 | CC1CNCCCN1S(=O)(=O)c1cccc2c(=O)[nH]ccc12 |
156,554,280 | O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OCC7c7ccccc7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1 |
156,116,254 | CCC(CC)NC(=O)c1cc(-c2cccc(-c3ncc(C(=O)N[C@@H](C)c4ccccc4)o3)c2)n[nH]1 |
730,160 | O=C(O)[C@@H]1CC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1 |
125,012,161 | CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)CCN2C(=O)NC(C)(C)C2=O)n1 |
46,283,058 | CC(C)c1ccc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)c2cccc(F)c2)cc1 |
15,959,358 | CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccn[nH]1 |
87,463,389 | O=C(O)Cc1ccc(I)nc1 |
143,348,161 | C=Cc1c(NC)cccc1Nc1ccnc(Nc2cccc(C(=C)NC)c2)n1 |
51,090,625 | NC(=O)Nc1cccc(CNC(=O)CCCc2ccc(Cl)cc2)c1 |
68,767,301 | CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@@H](CS(=O)(=O)C(C)(C)C)C1 |
1,589,956 | COc1cc(/C=C2/N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(OC)c1OC(C)=O |
916,983 | COC1(OC)N=C(N)[C@]2(C#N)C(C)(C)[C@]12C#N |
163,934,323 | CC1(I)SC(c2cccnc2)C=CC(C#N)=C1N |
143,757,199 | CCn1cc(-c2cnc3c(Nc4cc(CN5CCCC(C)C5)ns4)nc(C)cn23)cn1.O=CNCc1cccnc1 |
99,824,423 | Cc1nc2ccccc2nc1SCCCC(=O)N(C)C |
68,560,170 | CC(=O)Cc1cccc(-c2ccc(Nc3cccc(OC(F)(F)F)c3)nc2)c1 |
157,952,167 | CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3C4CC5CC(C4)C(=O)C3C5)C21.CCC(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3C4CC5CC(C4)C(=O)C3C5)C21 |
141,042,240 | CCCCCCCCCCCCCCc1ccccc1C(C)(C)Br |
153,773,882 | COc1c(Cc2cccnc2)cc(C(N)=O)c(Cc2cccnc2)c1C(N)=O |
134,263,669 | N[C@H]1CCCC[C@H]1Nc1ncc2ccc(C(=O)Nc3cnn(CCOC(=O)C(F)(F)F)c3)n2n1 |
143,508,637 | CN/C(C)=C(\C(=N)Cl)S(=O)(=O)NCC1CCC(c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1 |
58,558,963 | C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)CC(C)(C)Cc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 |
124,810,529 | Cc1cc(CN2CC3(CC[C@@H](CNS(=O)(=O)C4CC4)CO3)C2)n(C)n1 |
97,580,857 | Cc1nc(CSc2nnc([C@@H]3CCCCO3)n2N)cs1 |
22,589,193 | COc1ccc(N2C(=O)N(Cc3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1OC |
142,857,454 | C=CC.CC=C(C)C.O=C(c1cc(Br)c2c(c1Cl)OC(c1ccccc1)O2)N1CCOCC1 |
57,291,286 | O=C1C=C(C(Cl)(Cl)Cl)O1 |
145,730,246 | O=C(NCc1cccnc1)c1ccc(-c2ccc(CO)cc2NCCc2cccc(F)c2)nc1 |
164,066,226 | Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)c4)cccc3n2-c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c1.Cc1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c3)c2)cc1.Cc1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(C(C)(C)C... |
5,223,808 | CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cl)s1)n2CC(=O)OC |
169,593,138 | COc1nc(-c2cccc(-c3cccc(NC(=O)C4=CN(C)C(=O)N(C)C4O)c3F)c2C)cc2c1[C@H](NC[C@@H]1CCC(=O)N1)CC2 |
25,494,746 | C[C@H](Sc1nnnn1C1CCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1 |
170,439,510 | CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)N2CCN(Cc3ccccc3F)c3ccccc32)C1 |
156,875,980 | c1cc2cc(Sn3cc4c(n3)CNC4)cnc2o1 |
100,365,984 | C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2 |
167,272,801 | CC(C)(C)OC(=O)N1Cc2ccc(Oc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2C1 |
69,759,730 | CCCCc1ccc(NC(=O)Oc2cccc(COC(=O)CC(=O)O)c2)cc1 |
166,861,742 | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5sc6cnccc6c5c4)cc3)cc2)cc1 |
140,053,651 | [H]/N=C(\N)c1ccc(CN(Cl)C(=O)C(OC)c2c(F)cccc2OCC(N)=O)cc1 |
170,036,327 | Cc1c(C=O)cc(OCc2ccccc2)c(OCc2ccccc2)c1C |
38,875,789 | C[C@]1(c2ccco2)NC(=O)N(Cc2nc(Cc3ccccc3)no2)C1=O |
115,096,046 | COC(=O)c1cccc2c1NC(=O)C(C)(C)N2 |
140,612,823 | Cc1cc(C)c(OC(C)(C)C(=O)N/C(N)=N/C(=O)OC(C)(C)C)c(C)c1 |
18,079,460 | CC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=O)N1 |
170,601,022 | CC.CCC.NCC(=O)NCC(=O)O |
158,956,579 | CCC(C1=CC(O)=C(CN(C)C)CC1)C(CC)c1ccc(CN(C)C)c(O)c1.[H][H].[H][H] |
159,346,919 | COC(=O)CN1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3nn2)CC1 |
56,801,032 | O=C(NC1CCC2(CC1)OCCO2)c1cc(F)c(F)cc1[N+](=O)[O-] |
92,298,866 | COC(=O)[C@@H](CCCCN)NC(=O)c1ccccc1 |
123,566,323 | C[C@H](c1ccc(C#N)cc1)N1CCN(c2ccc(CCO)cc2C#N)[C@H](c2ccc(Cl)cc2)C1 |
163,531,136 | CC(C)(c1ccc(OCCOCCOC(=O)Nc2ccc(Cc3ccc(NC(=O)OCCCCOCNc4ccc(Cc5ccc(N=C=O)cc5)cc4)cc3)cc2)cc1)c1ccc(OCCOC(=O)Nc2ccc(Cc3ccc(N[NH+]([O-])OCCCCOC(=O)Nc4ccc(Cc5ccc(N=C=O)cc5)cc4)cc3)cc2)cc1 |
153,350,812 | CC(C)(C)SN=C(CF)c1cccc(Br)c1F |
131,751,550 | C/C=C(/CCC(C)C1CCC2=C3CCC4C(C)C(O)CCC4(C)C3CCC21C)C(C)C |
159,965,442 | c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4Oc4c(-c5ccccc5)cc(-c5ccccc5)c(c42)O3)cc1.c1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1.c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B5c2ccccc2N3c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1.c1ccc2c(c1)Sc1cccc3c1B2c1ccccc1S3 |
145,443,402 | CCc1cccc(Cl)c1/C=N/O |
142,097,811 | CC(C)C(=O)C1C=CC=NO1.CCCC(=O)N(CCC)CCCCN(CCC)C(C)Cc1ccc(S(C)(=O)=O)cc1 |
163,788,790 | C[B]c1cccc(CC#N)c1 |
58,078,101 | Cc1ccc(C)c(CCCCCCO)c1 |
139,380,903 | CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCC)OC(=O)C(N)CCN=C(N)N |
156,124,338 | Nc1ccc(-c2cc3c(s2)Cc2c(-c4ccc5[nH]ncc5c4)n[nH]c2-3)cn1 |
169,987,223 | O=C(Cc1ccc(F)cc1)N1CCN(C2=NN3C=NCC=C3C=C2)CC1 |
41,323,430 | CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1nccnc1N |
1,163,250 | CC1=NNC(=O)[C@H]1C(c1ccccc1)[C@@H]1C(=O)NN=C1C |
156,217,694 | N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6O)C7=O)CC5)CC4)c(F)c3)CC2)c2cccnc12 |
154,403,527 | Cc1ccc(S(=O)(=O)n2c(CO[Si](C)(C)C(C)(C)C)cc3c4c(ccc32)C(=O)CCCC4)cc1 |
88,596,222 | NC1=C([N+](=O)[O-])C=C2C(=Cc3cc(N)c([N+](=O)[O-])cc32)C1=O |
58,065,495 | C[C@H]1CN=C(c2ccc(-c3cc(Oc4ccc(C(=O)N5CCC5)cc4F)cc(O[C@@H](C)CO)c3)[nH]2)O1 |
117,767,054 | CNCC(CCCCN)C(C)=O |
129,311,403 | CC12C=CCN1C1=C(C=CCN1)C21c2ccccc2-c2c(-c3ccc4c(-c5cccc6ccccc56)cccc4c3)cccc21 |
155,328,819 | c1ccc(-c2cc(-c3ccc4sc5c(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)cccc5c4c3)nc(-c3ccccc3)n2)cc1 |
142,108,417 | [N-]=[N+]=Nc1cc[nH]c(=O)c1-c1ccccc1 |
23,385,535 | CC(C)(C)C(=O)c1ccc2cnccc2c1 |
90,679,977 | O=C(COCCOCC(=O)NCCc1ccccc1)NCCc1ccccc1 |
158,136,494 | C[C@H]1COCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O |
53,142,572 | O=C(Cn1nc2c(N3CCN(c4ccccc4)CC3)nccn2c1=O)NCc1ccccc1Cl |
158,302,877 | C.C.CC.CC.CC1CCC(CC2CCC(C)CC2)CC1 |
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