CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
169,646,432 | C1=CCC=CC(c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccc(-n5c6c(c7ccc8ccccc8c75)CCC=C6)cc3C4)n2)=C1 |
100,067,215 | C[C@@H](O)c1cc2n(n1)CCCN(C(=O)c1ccc(N3CCOCC3)cc1)C2 |
17,394,002 | CC(Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)N1CCCC1 |
162,705,926 | COc1ccc2nc(-c3ccc(N(C)C4CCNCC4)cc3O)ncc2c1 |
160,991,746 | NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCOCC3)cc12.O=S(=O)(c1ccc2c(Cl)cnc(Cl)c2c1)N1CCOCC1 |
454,663 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C |
34,086,632 | Cc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1C |
160,583,213 | N#Cc1ccc(-c2ccc3c(c2)c2c4sc5ccccc5c4ccc2n3-c2ccccc2)c(-n2c3ccccc3c3cc(C#N)ccc32)c1.N#Cc1ccc(-n2c3ccccc3c3cc(C#N)ccc32)c(-c2ccc3c(c2)c2c4sc5ccccc5c4ccc2n3-c2ccccc2)c1.N#Cc1ccc2c(c1)c1ccccc1n2-c1c(C#N)cccc1-c1ccc2c(c1)c1c3sc4ccccc4c3ccc1n2-c1ccccc1.N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(C#N)c1-c1ccc2c(c1)c1c3sc4ccccc4c3ccc1n2-c... |
165,171,961 | COc1cc2c(cc1Nc1ncc3cnn(C4CC(CO)(CO)C4)c3n1)CN(C)CC2 |
169,896,640 | CC(C)c1cccc(C(C)C)c1-n1c(=Nn2c3ccc(F)cc3c3cc(F)ccc32)n(-c2c(C(C)C)cccc2C(C)C)c2nccnc21 |
117,791,854 | CCc1cc(C)[nH]c(=O)c1CC(=O)c1ccc(=O)[nH]c1 |
68,487,664 | COc1cc(N2CCC(Cn3ccnc3C)CC2)ccc1-c1nc2nc(N)nc(N)c2[nH]1 |
170,704,778 | C/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(C)(=O)=O)CC1 |
17,449,138 | CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)s1 |
161,626,803 | CCn1nc2n(c1=O)C(C(=O)N1CCCC1)CCC2.FC(F)(F)c1cccc(-c2ncno2)c1 |
66,798,182 | C[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](CNS(=O)(=O)O)[C@@H](O)C2)ncn1 |
129,532,619 | CCC[C@](C)(O)C[C@@H]1NC(=O)[C@H]2Cc3c([nH]c4ccccc34)SC[C@@H](NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H](C)C(=O)N2 |
142,261,788 | C/N=C(\Nc1ccncn1)c1cccnc1/C=C/c1ccc(N(C)C)cc1 |
68,635,925 | Cc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccnn2C)s1 |
91,302,331 | [H]/N=C1/C[C@](C)(c2sccc2Cl)C(c2ccc(N3CCCC3=O)cc2)C(=O)N1C |
14,275,476 | O=C1CC(=O)N(c2ccc(O)cc2)c2cc(Cl)ccc2N1 |
11,573,990 | O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(Cl)nc1 |
90,059,479 | [B]c1ccc2c(c1)c1c(n2CC(F)COc2ccccc2)CCNC1 |
2,996,581 | CC(=O)Oc1cccc(C(=O)NCc2ccccc2)c1 |
155,186,470 | CCc1cc(C(=O)Nc2ncccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)n2)no1 |
90,115,744 | O=S(=O)(CCO)c1ccc(COC[C@@H]2C[C@@H]2C2CCNCC2)nc1 |
70,325,850 | CC(C)N(CC1=CCCCC1)C(=O)c1cnc(N2CCOCC2)nc1-c1cccc(/C=C/C(=O)O)c1 |
118,049,581 | CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(ONC2CN3CCC2CC3)/C=C/C1C |
125,623,147 | CCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 |
163,440,809 | [H]/N=C(/C(O)=C(C(=O)NCCC(C)C)/C(N)=N/c1ccc(I)cc1S)c1cccs1 |
67,419,573 | C=Cc1ccc(C(C)C)cc1OC |
86,295,517 | CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2N)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1 |
144,733,663 | C=C/C=C\C(=C\C(=C)OS)C(=C)C=C.CC.CC |
89,821,312 | CCC(=O)/C=C/c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccnc(NC3CCOCC3)c12 |
375,472 | O=C(O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O |
2,992,871 | Cc1cc2nc(SCC(=O)NC(C)(C)C)[nH]c2cc1C |
100,275,287 | CC[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12 |
72,015,175 | CC(CCNC(=O)N(C)C(C)C(C)S(C)(=O)=O)c1ccccc1 |
164,168,546 | CCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(=O)OC)CC1 |
163,361,505 | Cc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(F)c(NC(=O)N2CCN(C)CC2)c1 |
21,652,125 | CCCC[N+](CCCC)(CCCC)c1cccc(O)c1 |
126,556,187 | CC(c1ccccc1)N1CCCC2CN(S(=O)(=O)C3CCCc4cnccc43)CCC21 |
22,262,083 | NC(Cc1ccc(C(F)(F)F)o1)C(O)c1ccc(F)cc1 |
18,785,675 | Cc1c(C)n(CC2CCCCC2)c2c(=O)[nH]ncc12 |
99,963,738 | Cc1ccc(-c2nnc([C@@H]3CCCN(C(=O)Cc4ccccc4)C3)o2)cc1 |
124,646,956 | COc1cc2c(cc1Br)[C@@](O)(C(F)(F)F)C(=O)N2 |
96,576,955 | C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cc(F)cc(F)c1 |
156,156,302 | C=C/C(=C\C=C\Cc1cnc2ccccc2n1)OCC(=O)OCCON=CC |
95,320,600 | CCOc1ccc(C[C@H](CNC(=O)Nc2ccccc2)C(N)=O)cc1 |
156,231,685 | C=C/C=C\c1c(C)sc2cccc(N(c3ccc4ccccc4c3)c3ccc4c(c3)c3ccccc3n4C3(c4ccc5ccccc5c4)c4ccccc4-c4ccccc43)c12 |
53,141,423 | Cc1ccc(N2CCN(C(=O)c3snc(-c4ccccn4)c3N)CC2)cc1 |
166,002,679 | c1ccc(-c2ccccc2-c2nc(-c3cccc4oc5ccc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c34)nc(-c3cccc4sc5ccccc5c34)n2)cc1 |
167,059,716 | COc1cccc(C(=O)Nc2ccccc2C(=O)OC23C([C@H](C)N)CCC45C2C[C@@H](N4[C@H]3C)[C@@]2(O)C[C@H](OC)[C@H]3CC5[C@]2(O)[C@H]3OC)c1 |
5,423,264 | COC(=O)c1ccc(/C=N\NC(=O)c2c(C)nc3ccccn23)cc1 |
45,267,427 | O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)N[C@H](CO)c1ccccc1 |
69,277,549 | CC1(C)CC(=O)c2c(C(F)(F)F)cn(-c3ccc(C#N)c(N[C@@H]4CCC[C@H]4O)c3)c2C1 |
19,384,777 | Cc1cccc(C(C)(C)C)c1.[Ti+3] |
142,666,070 | NC(=O)Cc1ccc(CN2CCOCC2)cc1 |
159,645,088 | NC(C=O)CCC(=O)O.NCC(=O)CCC(=O)O |
1,159,157 | Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Nc3ccccc3C)ccc1-2 |
135,889,906 | Nc1nc2c(nc(/N=c3/ccn(O)c4ccccc34)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 |
144,937,066 | COc1cc2c(Cl)c(C)cnc2cc1C#N |
144,033,185 | C=C(C1=C(C)CC(C2(NC(=O)OC(C)(C)C)CCC2)C=C1)/C(=C\c1cc(Cl)ncc1C)c1ccccc1 |
95,794,544 | CC(=O)N1CCCN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)CC(=O)c2ccccc2O3)CC1 |
5,166,686 | O=C(COC(=O)c1cc(Cl)nc2ccccc12)c1ccc([N+](=O)[O-])cc1 |
147,226,044 | O=C(NCc1ccccc1)c1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)cc1 |
57,913,789 | CC1(C)c2cc3c(cc2-c2ccc(P(=O)(c4ccccc4)c4ccccc4)c4cccc1c24)C(c1ccccc1)(c1ccccc1)c1cc(P(=O)(c2ccccc2)c2ccccc2)ccc1-3 |
17,316,889 | CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3n2)c(C)c1 |
66,566,707 | NCC(=O)N1CC[C@@H](N(C(=O)OCc2ccccc2)C2CC2)C1 |
144,473,961 | CC.CNCCOc1ncc(C#N)cn1 |
58,093,946 | CC(=O)N1CCC(c2ccc(Nc3nc(-c4ccc5c(c4)CC=C5)cc4cc[nH]c(=O)c34)cc2)CC1 |
126,163,781 | Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O |
117,894,491 | CCCCCC(CC)CC(O)(CC)/C(CO)=N/NC=O |
160,271,039 | Cc1nc2ccc(-n3ncc(C(=O)C4=Cc5cc(CN6CCCC6)c(F)cc5C4)c3N)cc2[nH]1 |
100,160,169 | CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 |
22,619,939 | c1ccc(CNc2ccnc3ncnn23)cc1 |
69,597,755 | COc1ccc(CN2CCc3cc(B(O)OC(=O)C(F)(F)F)sc3C2CNC(=O)OC(C)(C)C)cc1 |
119,099,465 | Cc1ccc(C)c(C(=O)N2CCN(c3nc4nc(C5CC5)cc(=O)n4[nH]3)CC2)c1 |
169,251,413 | CCOC.CCOc1cncc(C2=CNC(C(=O)NCc3cc(N[S+]([O-])C4CC4)ccn3)S2)n1 |
139,577,902 | CCc1cccc(C(C#N)=CC(=O)OC(C)C)c1 |
70,829,518 | CC1(CP(=O)(c2ccccc2)c2ccccc2)CCCCCCCCCCCCCC1 |
144,968,134 | Cc1cccc2cccc(-c3ccccc3-c3cc(-c4ccccn4)cc(-c4cccc5c4-c4cccc6cccc-5c46)c3)c12 |
91,109,722 | CNC(=O)/C=N/OCCCCNC(=O)COC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COC(COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COC(COCCOCCNC(=O)COCCOCCOC)COCCOCCNC(=O)COCCOCCOC |
157,842,810 | C=S(=O)(CC(C)(C)C)CC(C)(C)C.CC(C)(C)CC(=[W])CC(C)(C)C.CC(C)(C)CS(=O)(=O)CC(C)(C)C.CC(C)(C)CS(=O)CC(C)(C)C.CC(C)(C)C[CH]CC(C)(C)C.[V] |
56,940,937 | CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)[C@@H](C)c1ccc(Cl)cc1 |
92,282,552 | CCN[C@@H](COC(=O)c1ccc(N)cc1)C1CCCCC1 |
26,356,923 | COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c(OC)c1 |
144,265,919 | CNC(=O)C1CCC(c2ncccc2F)CC1 |
145,689,096 | CC1(C)C[C@H]2CC(C#N)C[C@H]2C1 |
154,696,152 | CCCc1c(C)nn(Cc2ccc(C[C@H]3OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4cccc(Cn5nc(C)c(CCC)c5C)c4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)c1C |
153,330,389 | C=C/C(COCCOCCOC)=N\OC.CC |
161,692,166 | CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)CC(=O)COCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CNC(=O)c4coc(-c5cnc(SC)nc5)n4)nn3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)(=O)=O.CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)CC(=O)COCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CNC(=O)c4csc(-c5cnc(SC)nc5)n4)nn3)cc2)C(=O)OCc2c1... |
164,032,717 | C/C(=C\C=C(/C)N1CCN(C)CC1)Nc1ncc(C)c(N)n1 |
18,540,774 | Cc1cc2nc(Cl)nc(N)c2cc1C |
157,928,601 | C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C3CC3)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H... |
167,645,573 | c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)c3c(c2)oc2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)cc1.c1ccc(-c2nc(-c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6ccccc65)c34)nc(-c3cccc4c3oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6ccccc65)c34)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3ccc... |
145,783,392 | CC(=O)OOc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1O |
58,291,344 | F[B-]1(F)Oc2ccccc2C=[N+]1c1ccc(C(F)(F)F)cc1 |
122,503,081 | c1ccc(-c2cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)n3c(n2)nc2ccccc23)cc1 |
170,685,661 | Oc1ccc(-c2ccc3c(cnn3-c3cc(O)c(F)c(C(F)(F)F)c3)c2)cc1Cl |
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