CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
66,824,222 | Cn1cc2cc(C3=CC=CN4CCS(=O)(=O)N=C34)ccc2n1 |
160,366,047 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CC[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12.C[C@H]1C=C(c2cnc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)s2)CN1 |
67,089,099 | CC(C)(C)[Si](C)(C)OCCCOc1nn(C(=O)O)c2ncc([N+](=O)[O-])cc12 |
143,131,793 | CC.Cc1ccc2c(c1)COc1ccccc1C2=C1CCN(CC2(C)C(C)C2C)CC1 |
11,923,332 | COc1cccc(OC)c1C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C |
97,435,251 | COc1ccc(-c2csc(CCNC(=O)/C=C\c3ccc(OC)c(F)c3)n2)cc1 |
163,807,134 | c1ccc(COCC23CCCC(CC2)C3)cc1 |
129,310,315 | NN/C=N/c1ccc(OCCC2CC2C2CCN(C(=O)CC3CCCC3)CC2)cc1 |
71,052,076 | COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cc(C(C)=O)ccc5F)CC4)cnn3c(C(F)(F)F)c2C)cc1 |
171,079,300 | C#CC(C)(C)OCCCC(C)(c1cccc(Br)c1)c1cn(C)c(-c2cccc(Oc3c(F)cc4[nH]ccc4c3CN=[N+]=[N-])c2)n1 |
70,867,874 | CCCCCCCCN(CCCCCCCC)CCC[C@@H](C)C1CCC2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)C3C[C@H](OCCCN)C21C |
99,644,734 | Cc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccccc1 |
58,004,063 | c1ccc(-n2c3ccccc3c3cc(-c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5oc6ccc7oc8ccccc8c7c6c5c4)ccc32)cc1 |
156,366,782 | CCCc1ccc(-c2cc3c(cc2OC)C(NC(=O)O)C(C)(C)CC3)cc1 |
4,090,564 | Cc1cccc(NC(=O)Oc2ccccc2)c1C |
2,724,978 | O=C1OC(Cl)(Cl)C(Cl)(Cl)O1 |
170,132,620 | COC(=O)c1ccc2c(c1)nc(O[C@@H](C)COCCCCNCc1ccc(C)c(Cl)c1)c1ccncc12 |
139,695,686 | C=C(c1ccc2nccn2c1)c1ccccc1C#N |
1,258,471 | CCN(CC)c1ccc([C@@]2(C(F)(F)F)NN(c3ccccc3)C(N)=C2C#N)cc1 |
100,682,604 | C[C@@H]1CCCCN1CCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1 |
161,192,883 | CCCCN.CCCCNCc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(C=O)cc1 |
13,359,755 | Cc1ccc(-c2cs/c(=N\N=C3/CSC(=O)N3Cc3ccccc3)n2-c2cccc(C)c2)cc1 |
20,310,222 | CCOP(=S)(OCC)Oc1n[nH]c(=O)c2ccccc12 |
146,242,144 | CCC(O)CCCC(O)/C=C/C(O)CCCCCC(=O)O |
22,844,024 | CS[C@H]1CC[C@@H](C(=O)O)Cc2onc(-c3ccc(Cl)cc3)c21 |
137,436,980 | CCC1OC(=O)[C@@](C)(F)C(=O)[C@H](C)CC(C)C[C@@H](C)C(=O)C(C)[C@@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C |
52,451,570 | CCCn1c(=O)c2ccccc2n(CC(=O)N2C[C@@H](C)C[C@H](C)C2)c1=O |
86,299,495 | Cn1cc2c(n1)C(=O)NCCCCCNc1cc(ccn1)-c1nc(co1)C(=O)N2 |
129,011,166 | CNC(=O)c1cc(Cl)c(Cl)nc1Cl |
118,188,858 | Cc1ccc(C(CC(=O)O)c2ccc3c(C)nnn3c2)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O |
154,110,109 | O=C(O)CCc1nc2cc(Cl)ccc2n1C(=O)c1ccccc1 |
141,111,839 | COc1cccc(-c2ccccc2)c1-c1nc(-c2c(OC)cccc2-c2ccccc2)nc(-c2c(OC)cccc2-c2ccccc2)n1 |
125,090,907 | Cc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C |
10,128,440 | COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N(Cc2nnn(C)n2)c2ccccc2C(C)C)[C@H]1O |
145,459,089 | CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C |
71,118,751 | COc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)O)c(C)[nH]c23)cc1F |
59,712,432 | C=C(N(C)C)C(C)(C)CC |
11,679,565 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCc2ccc(Cl)cc2)[C@@H]1C)C4=O |
144,555,783 | CCN/C(=N\C)c1ccc2cc(-c3ccc(-c4c[nH]c5cc(C6=NCCCN6)ccc45)cc3)oc2c1 |
68,632,444 | CC1=C(CCC(C)CCCC(C)CC(=O)O)C(C)(C)CCC1O |
88,343,485 | CCOC(=O)[C@@H](NC(C)=O)C(CSC)N1C(=O)[C@@](NC)(C(=O)C(N)CS)CCc2ccccc21 |
18,723,589 | Nc1ccc(NC(=O)c2ccncc2)c2ccccc12 |
91,154,704 | CC.Cc1nc2cccnc2o1 |
98,058,488 | O=C1CCCN1CC(=O)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2 |
156,453,860 | C1=Cc2c(c(-c3cccc4c3oc3cccc(-c5c6ccccc6c(-c6cc(-c7cccnc7)cc(-c7cccnc7)c6)c6ccccc56)c34)c3ccccc3c2-c2ccccc2)CC1 |
122,183,459 | O=C(c1ccc(OCCOCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1 |
140,408,008 | O=C(COc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1)OC(=O)C(F)(F)F |
160,732,426 | [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCN(C)C(C)=O)CC3)nc2)c1F |
141,457,687 | C=C(C)CCc1cc2c(=O)cc(-c3ccc(O)cc3)oc2cc1OC |
129,264,593 | c1ccc(N2c3ccccc3C3(c4ccccc4-c4c3ccc3c4c4ccccc4n3-c3ccccn3)c3ccccc32)nc1 |
125,560,961 | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)c(Cl)c2)cc1 |
89,507,961 | Cc1cc2c(cn1)nc(C)n2C |
155,515,603 | Fc1ccc(COc2cccc(-c3cn([C@@H]4CN5CCC4CC5)nn3)c2)cc1 |
52,924,406 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
125,956,714 | CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(OC(C)=O)cc4)c(=O)n32)cc1OCC |
51,668,974 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=C\c1ccc(OC(F)F)cc1)C2=O |
157,230,496 | CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(NCC(O)CO)(C(=O)O)CC1 |
21,839,308 | CC(C)CC(NC(=O)c1ccc(NCC(N)CS)cc1-c1ccccc1)C(=O)O |
89,287,197 | CC(=O)N(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc23)cn1 |
164,627,749 | Cc1ccc(-c2nc3ccccn3c2CC(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)cc1 |
100,442,697 | CCOc1ccc(C(=O)NC)cc1COc1cccc(OC)c1 |
58,180,492 | Cc1cc(-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)ccc1C(=O)N[C@H](C)CO |
155,484,105 | C=NN(C)/C=C(\C)CC(=O)NC1CCC(F)(CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)CC1 |
100,417,907 | CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1 |
89,069,247 | C=CCN1c2ccc(C(=O)N3CCC(C)CC3)cc2C2CNCCC21 |
158,191,905 | CC.Fc1ccccc1P(c1ccccc1F)N(C1CCCC1)P1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1 |
90,683,112 | O=C1c2ccc(OCc3ccccc3)nc2CCN1Cc1ccccn1 |
71,463,808 | COc1cc(CC(=O)O)ccc1C(F)(F)F |
146,429,285 | CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccc(N)cc1)OC)N(C)C(=O)CNC |
92,625,572 | CCN(CC)S(=O)(=O)N1CCC(c2nc3c(c(NC)n2)CN(C(C)=O)CC3)CC1 |
15,996,824 | COc1ccc2cc3cc(C(=O)NCCc4cccc(C)c4)oc3nc2c1 |
51,499,520 | CCn1nc(CC(=O)N2CCCC[C@@H]2CN2CCCCC2)c2ccccc2c1=O |
59,428,621 | CC(Cc1cnc[nH]1)C(N)=O |
864,922 | COc1ccc(NCc2cc3ccc(C)cc3[nH]c2=O)c(OC)c1 |
101,414,017 | C=C(CCO)c1ccccc1OC |
71,544,014 | O=C(Cc1cccnc1)NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 |
129,473,034 | Cn1ccnc(N2CCC[C@H](NCc3ccccc3N3CCOCC3)C2)c1=O |
20,461,083 | C=Cc1ccccc1CC.CCC(C)N |
167,240,845 | CN1CCN(c2ccccc2CN2CCCC[C@@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3)CC1 |
160,141,102 | COC(=O)CCCCC(=O)c1cc(OC)ccc1OC.COC(=O)CCCCC(=O)c1cc(OC)ccc1OC.COC(=O)CCCCCc1cc(OC)c(C=O)cc1OC.COC(=O)CCCCCc1cc(OC)ccc1OC.COC(=O)CCCCCc1cc(OC)ccc1OC.COc1ccc(OC)c(C(=O)CCCCC(=O)O)c1.COc1ccc(OC)c(C(=O)CCCCC(=O)O)c1.COc1ccc(OC)cc1 |
24,800,605 | COc1cc(Nc2nc3cccc(-c4cccc(N)c4)c3o2)cc(OC)c1OC |
92,819,682 | COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C(=O)C1(c3ccc(Cl)cc3)CCCC1)CC2 |
167,412,318 | c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)nc(-c3ccccc3)n2)cc1 |
137,152,419 | O=c1[nH]c(COc2cc(Cl)ccc2Cl)nc2c(CNCC3CCNCC3)nccc12 |
158,205,127 | COC1=C2CC(NC(=O)c3ccnc(Br)c3)=NC2=C(Br)CC1 |
134,185,365 | CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC[C@@]3(CC)CC(=O)C(C)N |
168,085,372 | Cc1[c-]c(C)c2c3c1CCCN3CCC2.[Au+] |
16,858,136 | CCN(CC)C(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 |
70,019,926 | CCN(CCCN(CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)Cc1ccccc1)Cc1ccccc1 |
102,523,767 | CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O |
162,474,177 | CCCC(O)CCC(=O)OCC(CO)OC(=O)CCC(O)CCC |
86,585,039 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)OC1CCCC1 |
163,858,582 | COC(=O)[C@@H]1C[C@@H](O)CN1CCCOc1cccc(-c2cccc(COc3cc(OCc4cncc(S(C)(=O)=O)c4)c(CN4CCCC[C@H]4C(=O)O)cc3C)c2C)c1C |
23,006,523 | Nc1nn2c(C(F)F)nnc2s1 |
100,672,066 | CCCOc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCCC2)cc1 |
5,401,124 | O=C(Cc1ccccc1)N/N=C\[C@@]1(c2ccccc2)CC1(Cl)Cl |
126,330,310 | CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OC(C)C)cc1Br |
129,216,320 | CNC(=O)C(C)(C)[C@H](C)NC(=O)c1ccc(C2CC2)c(-c2ccc(F)nc2)c1 |
75,534,679 | CCc1nc(CN2CCN(C(=O)/C=C/c3ccsc3)CC2)no1 |
145,809,134 | C=CC(=S)OCc1ccccc1 |
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