CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
143,477,709 | CC1O[C@@]12CC[C@H]1/C(=C/Br)CCC[C@@]12C |
158,355,763 | C/C(=N\c1ccccc1)C(=O)O.CC(C)(C)n1ccc(C(=O)O)n1.CC(C)(O)c1cccc(C(C)(C)O)n1.CCCCn1ccc(C(=O)O)n1.O=C(NS(=O)(=O)c1ccccc1)c1ccccn1.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1ccn(C23CC4CC(CC(C4)C2)C3)n1.O=C(O)c1ncc[nH]1.O=C(O)c1nccs1 |
89,220,517 | C(=C/c1cnc(-c2cccnc2)nc1)\c1ccccc1 |
166,820,540 | CC(=O)OCC1OC(n2cnc3c(N)ncnc32)CC1Br |
141,693,541 | OB(O)c1ccc2c(c1)sc1cc(-c3ccc4c(c3)oc3c5ccccc5c5ccccc5c43)ccc12 |
160,923,357 | C.CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cccc(CNC(=O)CCCC(=O)NCC(=O)NCC(=O)NCCC(=O)ON2C(=O)CCC2=O)n1 |
21,882,075 | O=C(CI)NCCCCC(C(=O)O)N1C(=O)CCC1=O |
6,402,286 | CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccc2ccccc12 |
5,191,289 | CC(N)Cn1ccc2cc(F)c(Cl)cc21 |
118,528,542 | CC1(C)c2ccccc2N(c2cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc(N3c4ccccc4Sc4ccccc43)c2)c2ccccc21 |
126,408,772 | CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCc1ccc(F)cc1 |
140,573,769 | C[S+](=O)([O-])C1CCC(NC2NC(NC3CCC(F)C(CN4CCOCC4)C3)NC(OCC(F)(F)F)N2)CC1 |
166,865,889 | C=C/C=C\C=C(\C=C(c1ccccc1)c1ccccc1)CCNC |
98,129,330 | CCS(=O)(=O)N(C)CC1CCC(c2cc(CN(C)C)n(C)n2)CC1 |
89,509,354 | Cc1c(Cl)cccc1-n1c(=O)n(C)c2cnc3ccc(-c4cncc(NC(=O)O)c4)cc3c21 |
88,291,236 | [C-]1=C(C2c3ccccc3-c3ccccc32)C=CC1=CCc1ccccc1.[Cl-].[Cl-].[Zr+3] |
121,232,143 | CCOC(=O)c1nc(C)cnc1I |
161,119,295 | Cc1nc2nonc2c(N)c1Cc1ccc(C#N)c(O[C@H]2CCCC2=O)c1 |
145,678,913 | COc1ccc(C(=O)NCc2ccc(SN)cc2)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 |
157,736,807 | O=C(NO)C1CCCC1.O=c1cccc[nH]1 |
53,741,106 | CCCC(=O)c1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Br)cn2)c1OC(=O)c1ccc(N)nc1 |
163,842,157 | c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-c2cccc3c2oc2cc4[nH]c5ccccc5c4cc23)c1 |
125,535,881 | C[C@@H]1CN(c2c[n+]([O-])ccc2[N+](=O)[O-])C[C@H](C2CC2)O1 |
97,445,681 | COc1cccc(-c2nc3c([nH]2)CN(C(=O)[C@@H]2CCCN(C)C2)CC3)c1 |
157,530,667 | C.C.C.C=C(C)[C@@H]1CC=C(C(C)=O)CC1.CC(=O)/C=C/c1ccccc1.CC(=O)C1=CC(=O)CC(C)(C)O1.CC(=O)C1CCC(CO)CC1.CC(=O)CC1CC2CCC1C2.CC(=O)c1cc(=O)c2ccccc2o1.CC(=O)c1cc(C)cc(C(F)(F)F)c1.CC(=O)c1ccc(C(=O)c2ccccc2)cc1.CC(=O)c1cccc(C(C)=O)c1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CCN(CC)c1ccc(C(C)=O)cc1.CS(=O)(=O)c1ccc(-c2ccccc2)cc1.Cc1cc(C)cc(S... |
158,522,440 | CC1CCC(C)CC1.[CH].[Y] |
151,995,994 | CN1CCCC12CCN(S(=O)(=O)c1nc(Nc3c4c(cc5c3CCC5)CCC4)n[nH]1)CC2 |
142,701,239 | COC(=O)OC1CCCC2CCCCC21 |
160,511,514 | CC(C)(C)OC(=O)N1CCCC(C(F)F)C1.CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(C(F)F)C1 |
68,533,551 | COc1cc2c(cc1OC)[C@@H](C)C2 |
166,061,959 | O=C1CC(C(=O)NCc2ccc(Nc3ccc(C4CCCCC4)cc3)cc2)CN1 |
145,389,204 | CN1CCN(c2ccc(N(C=O)C=O)cc2[N+](=O)[O-])CC1.O=c1[nH]c2c(s1)C[C@@H]1C3CC[C@H](C3)[C@@H]1S2.c1ccccc1 |
148,790,021 | O=C(CSc1ccccc1)N/N=C\c1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1 |
89,842,263 | C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nn2ccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1 |
155,597,132 | CC(Sc1nncn1C)c1cccc(C(=O)Nc2ccccc2)c1 |
142,218,942 | Cc1cc(Cl)cc(Oc2ccc(C(N)=O)cc2[N+](=O)[O-])c1 |
165,353,128 | COC(=O)C[C@H](N)c1cc(C)cc(N)c1O |
24,232,208 | O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 |
126,356,674 | C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl |
22,462,335 | CN1C2CCC1CC(C#N)(c1ccc(I)cn1)C2 |
88,670,689 | CC(CN)COCC(C)CN.CCCCCCN(C)C |
130,439,852 | C=C/C=C(C(\C)=C/C)/c1nc(-c2ccc(-c3ccc4c(c3)C(C)(C)/C(C)=C/C(c3ccc(-c5nc(-c6ccccc6C)nc(-c6ccccc6C)n5)cc3)=C\C=C\C4)cc2)nc(-c2ccccc2C)n1 |
21,521,315 | CN(C)Cc1cc(O)ccc1O |
169,658,678 | CN(C)CCNS(=O)(=O)c1ccc(COc2ccc(-c3cn(C(=O)NCC4CN(c5ccccc5)C4)cn3)cc2)cc1 |
67,050,708 | O=C(Nc1cn[nH]c1)c1ccc2c(c1)-n1nc(-c3ncnn3CC(F)(F)F)cc1CCO2 |
42,597,298 | Cc1ccc(-n2c(=O)c3ccccc3n3c(-c4ccccc4C)nnc23)cc1 |
139,643,551 | CC(C)C(=O)OCCN(CCCc1ccc([N+](=O)[O-])cc1)CCNc1cc(=O)n(C)c(=O)n1C |
88,427,452 | CCCCCCCC/C=C/CCCCCCC(N)CC |
143,649,291 | COc1ccc(C(OCCC(O)C2CCCN2C(=O)O[C@@H]2CC[C@]3(C)C(=CCC4C5CCC6C(C)(CCCC(C)C)C[C@@]56CCC43)C2)(c2ccccc2)c2ccc(OC)cc2)cc1 |
162,082,516 | C.CN1[C@H]2CC[C@@H]1[C@H](N)C2.C[C@@H]1C[C@@H]2CC[C@H]1N2C.C[C@@H]1C[C@@H]2CC[C@H]1N2C.C[C@H]1C[C@H]2CC[C@@H]1N2C.C[C@H]1C[C@H]2CC[C@@H]1N2C |
156,846,512 | CC1[C@H](C)N(C(=O)c2ccc([S+]([O-])CC(=O)c3ccc(C#N)cn3)c(Cl)c2)CCN1c1cccc(Cl)c1 |
153,618,869 | c1ccc(C(c2ccccc2)c2ccccc2N(C(c2ccccc2)c2ccccc2)C(c2ccccc2)c2ccccc2)cc1 |
129,161,763 | COc1ccc2c3c1O[C@H]1C(OC(=O)C(C)OC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 |
70,255,215 | CC(C)=CC(=O)CO[Si]C1CCCCC1 |
163,780,748 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(/N=C4\C=CC(=N)C(N)=C4)c23)c1F |
92,570,928 | O=C(CC[C@H]1CCCO1)N1CCc2nc(-c3cccnc3)nc(Nc3ccc(F)cc3)c2C1 |
73,387,042 | CCN1CCCC1c1cc(O)c2c(c1OC)C[C@H]1C[C@H]3[C@H](N)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O |
1,085,306 | O=C(COc1ccccc1Cl)Nc1ccc(NC(=O)c2ccco2)cc1 |
91,659,366 | CC(C)(C)C(=O)/C=c1/s/c(=C\c2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)NC(c1ccccc1)c1ccccc1 |
155,441,937 | Cc1ccc(Oc2sc(C(N)=O)c3c2C(=S)/C(=C\N)CC3)cn1 |
40,962,121 | CCn1cc(C(=O)NC[C@H]2CCCO2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 |
140,304,339 | CN(C)c1ccc(C(O)(c2ccco2)C(F)(F)F)cc1 |
97,519,639 | c1coc(CN2CCCn3nnc(Cn4cnnc4)c3C2)c1 |
27,118,705 | Cc1ccoc1C(=O)OCc1cc(-c2ccco2)on1 |
138,677,320 | CC(NC[C@H]1C[C@H](c2ccc(OCC(=O)O)cc2)c2ccccc2O1)c1cccc2ccccc12 |
170,429,921 | CCOc1cc(-c2ccc(N3C[C@H]4CN(C(=O)O)C[C@H]4C3)nc2)c2c3cn[nH]c3nn2c1 |
142,306,932 | CNc1c(CN2CCNCC2)cc(Cc2ccccc2)cc1C(C)C(C)C |
166,676,263 | CC(C)(C)CC1=NN=C=CS1 |
71,639,813 | Clc1nc2ccccc2nc1S[C@H]1CCNC1 |
87,765,781 | O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(C(F)(F)F)O2)c1c(F)cccc1Cl |
58,179,458 | CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnnn4-c4cccc(Cl)c4F)c3)cn2)CC1 |
167,709,165 | C=CC(=O)OCCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C(=O)OC)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C(=O)OC)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C=C)C2.C=CC(=O)OCCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C=C)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C(=O)OC)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C=C)C2 |
9,046,231 | COc1ccccc1CNC(=O)c1ccc(OCc2csc(C)n2)cc1 |
42,429,364 | CCc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCCN(C)CC2)cc1 |
129,226,231 | CCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCC(=O)O)C(C)C)cc3)cccc2nc1N |
153,046,421 | CC[IH]C(C)NC |
132,236,416 | C=C(NC)c1c(NC)c(-c2cc(N3CCN4CCC[C@@H]4C3)n[nH]2)cn(C(C2CC2)C2CC2)c1=O |
57,070,673 | Cc1c(Cl)cc([N+](=O)[O-])cc1SS(=O)(=O)C(C=O)c1cc(SCCCc2ccccc2)ccn1 |
126,177,874 | CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(I)c2)C1=O |
58,989,207 | CCc1cc(Cl)cc(CC)c1C1=C(O)C2(CCC(OC)CC2)NC1=O |
98,141,547 | CCCCCCCCCC(=O)Nc1ccc(C(=O)[C@@H](C)C(=O)Nc2ccccc2)cc1 |
66,675,971 | CC(C#Cc1cccc(CF)n1)c1ccc(F)c2[nH]ncc12 |
95,862,236 | CN1C[C@@H](C(=O)N2CCC(c3cc(N4CCCC4)ncn3)CC2)NC1=O |
54,583,943 | C#CCNc1ncnc2sc3c(=O)n(-c4ccc5occc5c4)cnc3c12 |
155,210,644 | Cn1ccc(N(C2CCN(c3ccccc3/C=C/C(=O)NO)CC2)S(=O)O)n1 |
56,947,850 | Cc1c(Cl)cccc1-n1ccn2c(SCc3c(F)cccc3C(F)(F)F)nnc2c1=O |
164,129,075 | CNCNC(C)NC(NC(C)N)OC |
750,238 | Nc1c2c(nc3ccc(Br)cc13)N(C1CCCCC1)CC2 |
7,913,049 | Cc1cnc(C(=O)Oc2ccc(C#N)cc2)cn1 |
18,451,682 | NCC#CC1=CNC(=O)NC1N |
165,135,108 | [H]/N=c1\n(C)c2cnc(Cl)nc2n1Cc1ccc(-c2ncc(C(F)(F)F)n2C)cc1 |
53,035,706 | Cc1ccc(C2=Nc3cccnc3N(CC(=O)Nc3cccc(C)c3)C(=O)C2)cc1 |
58,926,662 | c1ccc2c(c1)CC1CCC(C2)N(Cc2ccc3c(c2)OCO3)C1 |
118,641,001 | O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)NCC(CO)CO)nn2)nn1 |
89,477,209 | CC1C[C@H](N)CCC1NC(=O)O |
168,287,641 | CC1(C)C=C2C(=Cc3cc4c5c([nH]c4cc32)[C@@]2(C)[C@@H](CCC3=C([C@@H]4OC(C)(C)[C@@H](O)C4=O)C(=O)CC[C@@]32C)C5)C(C)(C)O1 |
124,174,141 | Nc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCN(CC3CCCCC3)CC2)cc1 |
87,739,969 | CC(=O)N1CCC(O/N=C(\c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2)c2ccc(F)cc2F)CC1 |
160,007,085 | C=C(CC)C(=O)c1ccc(OC)c(Cl)c1Cl.CCC(C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl |
169,261,188 | O=C1c2cccc([N+](=O)[O-])c2CN1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1 |
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