CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
118,272,908 | CCN1C(=O)[C@H](NC(=O)C2CC2)CCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC |
57,128,529 | COCC1CCOc2c(SC)cc(C(C)=O)c(SC)c21 |
160,152,626 | COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)c(-c3ccccc3)c2)[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)c(N(C)c3ccccc3)c2)[nH]1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)c(Oc3ccccc3)c2)[nH]1)C(C)C.COC(=O)C[C@... |
9,884,126 | CCc1nc2c(-c3c(C)cc(C)cc3C)cccc2n1C(CC)CC |
166,537,183 | COc1cc(C)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O |
134,457,352 | COc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCN(S(C)(=O)=O)CC2)cc1Cl |
167,265,345 | Cc1nc(I)c2c(n1)CN(C)C2 |
22,147,795 | CC(C)(N)Cc1ccc(Oc2ccc(O)cc2)cc1 |
126,689,213 | Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C#N)(c3ccccn3)c3ccccn3)c2c1 |
68,579,952 | [O-][S+](c1ccccc1-c1ccc(Sc2ccccc2)cc1)c1ccccc1-c1ccc(Sc2ccccc2)cc1 |
5,223,829 | CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1OC |
86,764,243 | CC1=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21 |
11,318,101 | COc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C(C)=O |
72,106,419 | Cn1nnc2c1CCN(S(=O)(=O)c1ccc(Br)s1)C2 |
137,070,018 | CN(C)c1cc2[nH]c(=O)[nH]c2cc1/N=C/c1c(O)[nH]c(=O)[nH]c1=O |
166,696,442 | O=C1CSC(=O)C1C(=O)C(O)Oc1ccccc1 |
18,366,198 | COc1nccc(Cl)c1S(=O)(=O)Cl |
122,672,248 | O=C(NC1(CN2CCCC23COC3)CC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1 |
169,909,990 | Cn1c2ccccc2c2cc(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cc5ccccc5c5ccccc45)cc3)ccc21 |
140,151,550 | O=C(O)C1=NN(c2cc(Cl)c(S(=O)(=O)O)c(Cl)c2)C(=O)C1 |
139,843,091 | CCCOC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 |
69,385,587 | CC(C)(C)N1C=NNC1Br |
157,843,171 | C.C#CCN(C)S(C)(=O)=O.C#CCNC(C)=O.C#CCNS(=O)(=O)N(C)C.C#CCNS(=O)(=O)c1ccccc1.C#CCNS(C)(=O)=O.COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H]3C(CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(I)cc3)cc2)C(O)[C@@H](O)[C@@H]1O.COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H]3C(CC[C@H](OC(C)=O)c4ccc(F)cc4)C(=O)N3c3ccc(I)cc3)cc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C... |
94,249,666 | C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC |
87,772,862 | O=C(NCC(F)(F)F)C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1 |
68,389,211 | CCCC(O)C1CCC(c2ccc(COC3CCC(c4ccc(OCC)cc4F)CC3)c(F)c2F)CC1 |
167,507,493 | CCN(C)S(C)(=O)=Nc1cc(-n2ncnc2[C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ncn1 |
89,210,247 | [B]c1[nH]nc2c([C@H](C)OCC3(c4ccc(F)cc4)CCN(C(=O)OC(C)(C)C)CC3)cc(Cl)cc12 |
95,829,246 | CC(=O)Nc1nc([C@@H]2CCCN(c3ccnc(C)n3)C2)cs1 |
100,683,988 | Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1 |
2,394,731 | CCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c1C |
148,698,713 | O=C(OC1CCOC1)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O |
39,312,351 | O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(Cc2cccs2)CC1 |
68,429,915 | O=C(C1CN(CC(F)(F)F)CCO1)N1CCC(O)(c2ccccc2)[C@H]2CCCC[C@H]21 |
166,563,737 | COCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O |
60,108,479 | CC(C)[C@H](C)C1CO1 |
126,213,031 | O=C1N/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N1Cc1ccccc1 |
166,065,717 | COc1cc(F)c(N)cc1NC(=O)c1cccc2ccncc12 |
97,364,095 | Cc1nc(COC[C@]23CCCO[C@H]2CCN(CC2CC2)C3)cs1 |
810,950 | CN(C)c1cc(NC(=O)CCc2ccccc2)c2ccccc2n1 |
23,588,167 | CC(C)C(=O)c1ccc2nccnc2c1 |
143,822,015 | C/C(Br)=C\C(N)=C\N.CC |
89,667,989 | Cc1ccc2[nH]c3c(c2c1)CN(C)CC3c1ccsc1-c1ccc2c(c1)N(C)CC2 |
163,762,753 | CC(C)c1cc(-c2ccccc2)c(-n2c3[n+]4c5c(cccc52)-c2cc(C(C)(C)C)cc5c2C4(Oc2ccccc2-3)[n+]2ccc(-c3ccccc3)cc2-5)cc1-c1ccccc1 |
92,145,856 | CC1(C)OC[C@@H]2OC=CC(=O)[C@H]2O1 |
143,666,250 | CCCSc1nc(N[C@@H]2CC2c2ccccc2)c(N)c(N(N)C2CCC(/C(=N/N)NN)C2)n1.COC(C)(C)O |
170,523,267 | C=CC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC2CC1C1CCCC21 |
136,201,717 | O=c1[nH]c(SCCN2CCN(c3ccccn3)CC2)nc2ccccc12 |
88,630,268 | C=CC(=Cc1ccccc1)C1=NC(C)(C)CO1 |
54,554,320 | CC=C(CCCO)C(C)(N)Cl |
154,987,708 | CSN1[C@@H](c2ccc(O)cc2)c2[nH]c3ccccc3c2C[C@H]1C |
10,600,304 | CCOC(=O)CCC(=O)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 |
57,547,567 | CNC(=O)Nc1ccc(-c2nc(N3[C@@H](C)COC[C@@H]3C)cc(C3(S(=O)(=O)C4CC4)CC3)n2)cc1 |
44,394,783 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCCCc1ccccc1 |
134,528,072 | c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5cc6c7ccccc7c7ccccc7c6cc54)cc3)cc2)cc1 |
156,530,336 | CC(C)[C@H](NC(=O)OCC1c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc21)C(=O)OCCCC(=O)OCc1ccccc1 |
26,705,412 | O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 |
69,658,830 | Cc1c(N2CCCCC2)ccc2c1CCCCC2O |
126,348,269 | CC(C)[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2ccccc2)n1C |
124,875,928 | O=C(c1ccnc(OC2CCOCC2)c1)N1CC[C@@H](Cc2ccccc2)C1 |
146,452,090 | C[N+]1(C)CCN(C(=O)c2ccc(-c3csc(CNC(=O)C4(CC(=O)[O-])Cc5ccccc5C4)n3)cc2)CC1 |
118,664,461 | Cc1cc(-c2cc(-c3cccc([C@@H](N)CF)n3)cc3c2cnn3-c2cccc(CO)n2)nn1C |
18,553,762 | Cn1c(=O)c2c(SCc3c(F)cccc3Cl)nc(-c3cccs3)nc2n(C)c1=O |
20,890,497 | Cc1cccc(CSc2nc3ccncc3n2Cc2nc(-c3ccccc3F)oc2C)c1 |
129,110,348 | CCCCC1(CC)COC(C(C)(C)CCO)OC1 |
1,478,485 | CN1CCN(C(=O)c2cccn(Cc3c(Cl)cccc3Cl)c2=O)CC1 |
159,772,759 | Cc1ccc(Oc2[c-]c(-c3[c-]c4c(cc3)c3ccccc3n4-c3ccc(C(F)(F)F)cn3)ccc2)nc1.Cc1ccnc(-n2c3[c-]c(-c4[c-]c(Oc5cc(C(F)(F)F)ccn5)ccc4)ccc3c3ccccc32)c1.Cc1ccnc(-n2c3[c-]c(-c4[c-]c(Oc5ncccc5C(F)(F)F)ccc4)ccc3c3ccccc32)c1.Cc1cnc(Oc2[c-]c(-c3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc2)c(C(F)(F)F)c1.Cc1cnc(Oc2[c-]c(-c3[c-]c4c(cc3)c3ccccc3n4-... |
100,328,167 | CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O |
169,991,814 | CCOC(=O)c1nc(Sc2ccnc(N3CC(C(C)(C)O)C3)c2Cl)cnc1N1CCC2(CC1)Cc1ccccc1[C@H]2C |
168,982,286 | CC1CC[C@H](NC(=O)c2cc3cc(C(C)(F)P(C)O)ccc3s2)C(=O)N2CCC[C@H]12.CCC.O=CN1CC(c2ncccn2)C1 |
140,703,883 | CCNC(=O)N1C2CCC1CN(c1ccnc(Nc3cnc(C(=O)NC)c(F)c3)n1)C2 |
140,883,096 | ON=C(Cl)C1COC1 |
86,336,007 | Cc1ccc([C@@H](C(=O)O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1 |
16,300,383 | C=CCNc1nc(C(=O)OCC(=O)N2CCNC2=O)cs1 |
67,632,137 | CC(C)SC1=NS(=O)(=O)c2cnccc2N1 |
14,650,330 | Cc1cc(OC(=O)c2ccccc2)ccc1O |
94,844,782 | Clc1ccc(COc2ccc3ccccc3c2/C=N\Nc2nc3ccccc3[nH]2)cc1 |
153,641,926 | CCN(CC)COP(CC)OCN(CC)CC |
137,476,634 | C=N/C=C\C(=C/C)c1cccc2c1CO[C@@H]2CNC(=O)OC(C)(C)C |
97,201,431 | CCOCCN1CCC[C@@H](c2ccc(C(=O)O)cc2)C1 |
25,784,300 | COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2ccccc2)c(OC)c1 |
159,361,399 | COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1OSOON.N#Cc1ccc(N(C(c2ccc(O)cc2)c2ccc(O)cc2)n2cnnc2)cc1.N#Cc1ccc(N(C(c2ccc(OSOON)cc2)c2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1.N#Cc1ccc(N(CCCCc2ccc(O)cc2)n2cnnc2)cc1.N#Cc1ccc(N(Cc2ccc(F)c(O)c2)n2cnnc2)cc1.N#Cc1ccc(N(Cc2ccc(O)c(C(F)(F)F)c2)n2cnnc2)cc1.N#Cc1ccc(N(Cc2ccc(O)c(F)c2)n2cnnc2)cc1... |
142,434,914 | O=C(O)c1cn(-c2nccs2)c2nc(N3CC(CNc4ccccn4)C3)c(F)cc2c1=O |
156,236,890 | CC(C)=CCC1=C(N=O)C(C(=O)CC(C)C)=C(O)[C@H](CC=C(C)C)C1=O |
122,244,613 | O=C(Cc1cccs1)NCCn1cc(-c2ccco2)cn1 |
118,263,508 | CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCC)[C@@](O)(CCOC(C)=O)C(=O)OC(C)(C)C |
21,481,578 | Clc1ccc(COc2c(Cl)cc(Cn3ccnc3)cc2Cl)c(Cl)c1 |
14,260,971 | CC(O)C(NC(=O)OCc1ccccc1)C(=O)NN |
141,824,578 | CCCC.CSCC[C@H](NC(=O)CN(CCNC(=O)[C@@H]1CCC(=O)N1)Cc1cccc2ccccc12)C(=O)OC(C)C |
57,633,538 | COc1cccc(NC(=O)Nc2ccc3nc(Nc4ncnc5cc(OCCCN6CCCC6)c(OC)cc45)sc3c2)c1 |
7,905,987 | CN1CCC[C@H]([C@@H]2CCCN2)C1 |
127,484 | Cc1c(O)ccc2c1Oc1c(ccc(O)c1C)C21OC(=O)c2cc(C(=O)O)ccc21 |
51,972,941 | CCn1nc(C)c(CNC(=O)C(=O)N[C@@H]2C(=O)N(C(C)C)c3ccccc32)c1C |
117,860,377 | Cc1[nH]c(C(=O)NC(C)[C@]2(O)CC(O)O[C@H](C)[C@H]2O)c(Cl)c1Cl |
143,515,033 | C#C/C=C/c1nc(C)c(CO)s1.CC/C=C\CC(F)(F)F |
56,995,463 | CCN(C(=O)O)c1ccc(C)c(C)c1 |
125,583,697 | CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(OC)c(Br)c3)CC2)c([N+](=O)[O-])c1 |
129,333,358 | CCc1nn(C)cc1CN1CCC[C@@H]1CN(C(C)=O)C1CC1 |
2,016,687 | [H]/N=C1C(=C/c2cc(C)n(-c3cccc(C)c3)c2C)/C(=O)N=C2SC(C(F)(F)F)=NN2/1 |
140,664,984 | CCS(=O)(=O)[CH-]C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
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