CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
90,085,005 | Cc1ccc(OC2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)nc1 |
161,223,889 | CC(C)(C)OC(=O)CCN(CC(=O)O)C(=O)OC(C)(C)C.CC(COc1ccc2c(c1)CCN2)Cc1ccc(F)cc1F.CC(COc1ccc2c(c1)CCN2C(=O)CN(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cc1ccc(F)cc1F |
11,117,890 | O=C1c2ccccc2C(=O)N1CCC[C@@H]1CO1 |
74,890,135 | Clc1ccc(-c2ccc(Br)cc2)s1 |
143,760,392 | CS(C)(C)CNC(=O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 |
4,588,755 | O=C(CNC(=O)c1ccccc1)NCCSSCCNC(=O)CNC(=O)c1ccccc1 |
117,646,010 | CC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCCCC(=O)O |
87,098,432 | CCCCCCCC/C=C\CCCCCCCCC(CCO)CCO |
69,889,777 | CC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(CN(C(=O)OCC(Cl)(Cl)Cl)c4ccon4)OC3=O)cc2F)CC1 |
97,940,957 | C[C@H](CN1CCc2ccccc2C1)NC(=O)c1ccc2c(c1)OCC(=O)N2 |
163,931,707 | NC(=O)C(=O)CC(=O)O.NC(=O)CC(=O)C(=O)O |
153,838,178 | COCC(OC(=O)[C@@H]1[C@@H](C=C(C)C#N)C1(C)C)c1c(F)c(F)cc(F)c1F |
141,241,308 | CC1NC(C)C(c2ccc(B(O)O)cc2)NC1C#N |
70,223,571 | O=C(N1CCC(CCOc2ccc(OCF)cc2)CC1)n1nnc2ccccc21 |
126,207,863 | C=CCOc1ccc(/C=C2\SC(=O)N(CCCCC)C2=O)cc1OC |
168,752,311 | CC12Cc3[nH]nc(C(=O)Nc4cnn(C5CN(C(=O)C6CCN(c7ccc(C8CCC(=O)NC8=O)cn7)CC6)C5)c4)c3CC1C2(F)F |
22,295,371 | CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C |
143,121,045 | CC.COC(=O)C(C)Br |
6,460,165 | Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)C(C)(C)C |
57,627,771 | CC1(c2ccc(F)c(NC(=O)c3ccc(F)c(C(F)(F)F)c3)c2)CCSC(N)=N1 |
13,877,687 | CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O |
135,362,160 | COc1ccc(CNc2nc(C)cc3c2CC[C@H]3NC(=O)c2cn(Cc3cnc(N4CC5C(C4)C5(F)F)nc3C)nn2)c(OC)c1 |
97,238,910 | Cc1ccccc1CCNC(=O)C[S@@+]([O-])CCO |
61,325,175 | COC(=O)C(NCC(F)(F)F)C(C)(C)C |
97,580,639 | O=C([C@@H]1CCCS1)N1CCCc2sccc2C1 |
117,308,865 | CS(=O)(=O)c1cc(F)c(F)c(C#N)c1 |
158,133,241 | CNC(=O)CCCC(=O)N1C[C@H](NC)[C@@H](NC)C1.P |
126,363,141 | C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 |
157,698,539 | C=C(/C=C\C=C\c1cccc(-c2ccccc2)c1)c1ccc2c(c1)c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n2c13.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)c3cc(-c5ccccc5)cc5c6cc(-c7ccccc7)ccc6n4c53)c2)cc1.c1ccc(-c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(-c6ccccc6)c5)cc5c6cc(-c7ccccc7)ccc6n4c53)c2)cc1 |
909,389 | CCCC(=O)Nc1ccc(NC(=O)CCC)cc1 |
168,865,306 | COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3NC(=O)C(C[C@@H]3CCCNC3=O)C(=O)C(=O)NC3CC3)cc12 |
156,205,240 | Nc1ccn(C2C[C@H](OP(=O)(O)OCC3C[C@@H](O)C(n4cnc5c(N)ncnc54)O3)C(COP(=O)(O)O)O2)c(=O)n1 |
50,873,031 | COc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl |
139,476,823 | CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)O)cc2N(CCCC/C=C/CCN(C)C(C)=O)C1 |
117,688,654 | Cc1nnc(C(C)Oc2cc(-c3cc(N4CCC4)nc(C4CC4)n3)cnc2N)s1 |
98,228,651 | O=C1[C@H](c2cc(Cl)ccc2Cl)C(=S)N2Cc3[nH]c4ccccc4c3C[C@@H]12 |
157,091,182 | C/C(=N/OC(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C/C(=N\C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C/C(=N\C(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C/C(=N\C(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C/C(=N\C(C)C)[... |
142,176,421 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](Nc2ccccc2)CC[C@@]3(O)[C@H]1C5 |
170,965,720 | Brc1cnn(C2CCCC23OCCO3)c1 |
156,783,588 | CCCc1ccc(C(F)(F)Br)cc1 |
144,976,428 | C1=C(c2cccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)c2c(c3ccccc3n2-c2ccccc2)CN1 |
66,686,648 | O=C(NCCNC(=O)N1CCC(c2cc(-c3ccccc3)on2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F |
124,386,410 | COC(=O)[C@H](c1c[nH]c2ccc(OC)cc12)[C@@H](C)N |
66,999,112 | COc1ccccc1C(=O)c1cc(F)ccc1NC(=O)Nc1nc(CNS(C)(=O)=O)ns1 |
87,737,014 | COc1cccc(S(=O)(=O)N2C[C@H](Cc3ccccc3)[C@@H]([N+]3(c4cc(C)ccc4C)CCN(C(=O)C4(OC(=O)C(F)(F)F)CN(C=O)CC[N@+]4(c4cc(C)ccc4C)[C@H]4CN(S(=O)(=O)c5cccc(OC)c5)C[C@@H]4Cc4ccccc4)CC3)C2)c1 |
92,769,530 | Cc1oc(C(C)(C)C)cc1C(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 |
163,379,931 | O=C(O)C1(C(=O)Nc2cc(Cl)cc(Cl)c2)CCCO1 |
90,031,038 | Nc1nc(N)n(-c2ccc(Cl)c(C(F)(F)F)c2)n1 |
143,309,475 | CCN1C(=O)C2(COc3cc4c(cc32)CC(C)(CC)O4)c2c(Br)cccc21.O=CNc1ccccc1F |
157,631,090 | CCCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.CCCCCN(CCCC)c1ccc(C=Cc2ccc(C=O)s2)c(OCc2ccccc2)c1.II |
157,416,265 | C=S1(=O)CC[C@H](c2ncn(-c3nccc([C@@]45CC[C@@H](c6cc(-c7c(F)cccc7F)nnc64)C5(C)C)n3)n2)C1.CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnc(NS(=O)(=O)C4CC4)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12.CCS(=O)(=O)[C@@H](C)C1=NN=C(c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)C1 |
160,997,709 | c1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6ccc(-c7ccc8c(c7)-c7ccccc7-c7ccccc7-c7ccccc7-8)cc6c5c4)ccc32)cc1.c1ccc2c(c1)-c1ccccc1-c1ccc(-c3ccc4sc5ccc(-c6ccc7sc8ccccc8c7c6)cc5c4c3)cc1-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-c1ccc(-c3ccc4sc5ccc(-c6cccc7c6sc6ccccc67)cc5c4c3)cc1-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-c1ccc(-c3ccc4sc5ccc(-n6c7ccccc7c7... |
4,917,640 | Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCOCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C |
18,321,840 | Cc1nc2c(OCc3c(Cl)ccc(-n4cccc4CN)c3Cl)cccn2c1Br |
77,149,240 | COCCNC(=O)C1CCCN(Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)C1 |
154,389,795 | CCN(O)CC.[Zr] |
134,339,193 | CC(=O)OCCCCCCCCCCCS(C)(C)Cl |
87,577,202 | CC1C(=O)c2c(ccnc2CC(=O)Nc2nc(-c3cc(F)c(C(F)(F)F)c(F)c3)cs2)N(C)C1=O |
135,232,547 | CC[C@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C |
125,433,803 | Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 |
44,264,736 | CN(C)CCCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)cc2c(=O)n4c(cc5cc(NC(=O)c6ccc(NC(=O)CCCN(C)C)cc6)ccc54)c(=O)n23)cc1 |
59,617,167 | FS(F)(F)(F)(F)c1ccc(N2[C@@H](c3ccc(Br)cc3)CC[C@@H]2c2ccc(Br)cc2)cc1 |
142,471,284 | CC(C)(CC(N)=O)C(F)F |
143,319,315 | [H]/N=C(\N=N\N)c1ccccc1N1C(=O)[C@@H]2CC1CN2C[C@H](N)C(=C)N1CCCC1C#N |
53,572,113 | Cc1cnn(C2CN(c3ncnc4[nH]ccc34)C2)c1 |
95,421,269 | CNc1ccc(O)c(O)c1O |
125,954,880 | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1ccc(N2CCN(C)CC2)o1 |
161,064,612 | O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3cccc(-c4nc5ccccc5c5sc6ccccc6c45)c3)ccc2c1.c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3sc4ccccc4c23)c1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6sc7ccccc7c56)c4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6sc7ccccc7c56)c4)cc3)n2)cc1 |
89,006,860 | C=CN1/C(=C(\C)C(=O)NC)CN=C(c2ccccc2F)c2ccccc21 |
156,323,586 | NC1CC[C@@H](C(=O)Nc2cccc(-c3ccccc3Cl)c2F)NC1 |
76,280,854 | Fc1cccc(C2CCN(CCCCn3cnc4ccccc43)CC2)c1 |
4,150,220 | O=C(Nc1cccc(F)c1)OCC(F)(F)F |
12,692,556 | C=CCOC(CO)OCC=C |
144,808,241 | CNc1ccc(C#N)cc1.N#Cc1ccc(OC2CCC(NC=O)CC2)cc1 |
124,560,904 | O=C1/C(=C\c2cc(I)ccc2O)SC(=S)N1c1ccc([N+](=O)[O-])cc1 |
144,727,692 | CC.NC(=O)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1 |
4,013,911 | COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)n3C)oc12 |
11,971,332 | CC(CO)CC1CC(C)CC1(C)C |
137,451,876 | CCOC(=O)C1CC(n2c(=O)[nH]c3scc(C)c3c2=O)C1 |
145,758,091 | C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)CN1C(=O)OCc1ccccc1 |
122,657,561 | CC(=O)CCN1C=CN=CC1 |
157,586,641 | CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(N)=O)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(OC4CCCCO4)(C1)CC(OC1CCCCO1)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(OCOC1CCCCC1)C(=O)OC12CC3CC(CC(OCOC4CCCCC4)(C3)C1)C2.CCOC(C)OCC(C)(CC)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2 |
16,284,139 | O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)Nc1ccccc1[N+](=O)[O-] |
169,726,236 | Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCC(=O)NCCOCCOCCNC(=O)c2ccc3c(c2)c2cn(C)nc2n3-c2ccc(C(F)(F)F)cc2)C(C)(C)C)cc1 |
7,866,662 | CCc1ccc(-c2csc(NC(=O)CSc3nncn3C)n2)cc1 |
162,665,499 | O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1)Nc1nc(N2CCOCC2)c2ccccc2n1 |
10,735,828 | CN(C)C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21 |
138,477,672 | c1cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)cc(N(c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1 |
2,838,609 | COc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 |
89,187,234 | C1=CC2CCC(C1)CCN2 |
1,176,707 | C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3F)C3CCCC3)cc2)C1 |
97,306,254 | C[C@H](Nc1nnc(C(C)(C)C)s1)c1nnc2n1CCC2 |
167,444,094 | CCN1CCNC2(CCC2)CC1 |
126,629,156 | Cc1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc(-c3cccc(-c4ccccc4)c3)cc2)n1 |
164,717,623 | CC(C)c1ccc(N(c2cccc3c2C(C)(C)c2ccccc2-3)c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc1 |
144,963,900 | C1=CC(c2ccccc2)=CC(C2NC(c3ccc(-n4c5ccccc5c5cc(-c6cccc7c6sc6ccccc67)ccc54)cc3)=NC(c3ccccc3)N2)C1 |
158,484,036 | C1=Cc2ccncc2C1.c1cc2[nH]ccc2cn1.c1cc2c[nH]cc2cn1 |
46,241,367 | CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)Cc1nn[nH]n1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |
87,339,082 | O=CN([C@@H](Cc1ccccc1)C(=O)O)N1C=CN=CC1 |
89,101,207 | C=CCSOC(=O)CCSC(C)(C)OC(=O)CCS |
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