smiles
stringlengths 9
104
| safe
stringlengths 10
108
|
|---|---|
CC(C)N(C)CCCNCC1=NN(C=C1)C.Cl | c16ccn(C)n1.C3CC4.CC2C.N23C.N45.C56.Cl |
CC(C)CNCC1=C(C=CC(=C1)Cl)N(CCOC)C2CC2 | c16ccc(Cl)cc18.C5C(C)C.C2C3.N367.C17CC1.CO2.C48.N45 |
COCC(C1=CC=CC=C1)(N)OC | c14ccccc1.C2C34N.CO2.O3C |
C1=CC=C(C=C1)CCN(CCO)C(=O)CNC2=CC=C(C=C2)C#N | N#Cc1ccc7cc1.c18ccccc1.C4C3=O.N356.C5CO.C6C8.N47 |
CC1=C(C(=NN1)S(=O)(=O)NCCC2=CC=CC=C2)CN | Cc1[nH]nc(S4(=O)=O)c16.c15ccccc1.C3C5.N34.C6N |
CC1=CC(=C(C=C1)OCC2=CC=CC=C2)C(C)NC | c15cc(C)ccc13.c16ccccc1.C45C.CN4.O23.C26 |
CCOC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=CC(=CC=C3)F | c16ccc(S7(=O)=O)cc1.N17CCC9CC1.c18cccc(F)c1.C49=O.CC5.O56.N48 |
C1CN(CC12CN(CCC2(F)F)CC3=CC=CC=N3)C4=CC=CC=C4 | FC1(F)CCN3CC12CCN4C2.c15ccccn1.c14ccccc1.C35 |
CCC1=CC=C(C=C1)C(C)NCCC(=O)OCC | c16ccc7cc1.C2(=O)CC4.C56C.CC3.O23.N45.C7C |
CCC1C(C(C(O1)N2C=CC(=O)NC2=S)N(C)CC3=CC=CC=N3)O | C15OC7C4C1O.n17ccc(=O)[nH]c1=S.c16ccccn1.N34C.CC5.C36 |
COC1=C(C=C(C=C1)Cl)CC(C(=O)O)OCC2=CC=CC=C2 | c14ccc(Cl)cc15.C5C2C(=O)O.c16ccccc1.CO4.O23.C36 |
CCCC(COC)N1C(=O)NNC1=S | n13c(=O)[nH][nH]c1=S.CCCC3C2.O2C |
CC1=NC(=CC(=N1)NC2=C(C=CC=C2F)F)C(=O)NCC3=CC=C(C=C3)F | Cc1nc5cc7n1.c16c(F)cccc1F.c18ccc(F)cc1.C37=O.N56.N34.C48 |
CC(C)C1=NC=CC(=N1)NCC2=NC(=NO2)C3CC3 | c16nccc5n1.c17nc8no1.CC6C.C18CC1.N45.C47 |
CCOC(=O)CC1C(=O)NC2=CC(=C(C=C2N1)F)F | C15Nc2cc(F)c(F)cc2NC1=O.C3(=O)C5.CC4.O34 |
C1CCN(C1)C(=O)C2=CC=CC=C2NC(=O)C3=CC=CC=C3F | c14ccccc16.c15ccccc1F.N13CCCC1.O=C25.C36=O.N24 |
CC(CC1=CC=C(C=C1)OC)(CN)N(C)C2CCC2 | c13ccc6cc1.C6C4(C)CN.C15CCC1.N45C.CO3 |
CCOC(=O)C1(CCN(CC1)C(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3)O | C16(O)CCN4CC1.C4(=O)CC78.c17ccccc1.c18ccccc1.C36=O.CC5.O35 |
CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)CC(C)C | c16ccc7cc1.c19ccc8cc1.C4(=O)CC(C)C.C39=O.CC5.O56.N37.N48 |
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)OC)CC2CCCN2 | c12ccc4cc15.C4(C)(C)CC(C)(C)C.C13CCCN1.CO2.C35 |
C1=CC2=C(C=CN2CCCN)C=C1C(=O)N | n14ccc2cc3ccc21.NCCC4.C3(N)=O |
CC1(CCN1C)C(=O)N(C)CC2=CC=C(C=C2)Cl | c15ccc(Cl)cc1.C14(C)CCN1C.CN23.C24=O.C35 |
CC(C(=O)NC1=C(C(=C(C=C1)F)F)F)OC2=CC=CC(=C2)N3CCCC3=O | c16ccc(F)c(F)c1F.c15cccc7c1.N17CCCC1=O.CC4C3=O.O45.N36 |
CC1=CN(C2=CC=CC=C12)CCNCCOC | n16cc(C)c2ccccc21.C3C4.C5C6.CO3.N45 |
CC(C)(C(=O)NCC(C1=CC=CO1)N(C)C)NC | C3(C)(C)C2=O.c16ccco1.C4C56.N5(C)C.CN3.N24 |
CC(CCN)C1=CC(=CC(=C1)Cl)SC | c13cc2cc(Cl)c1.C2(C)CCN.CS3 |
CC1=C(C(=C(C=C1)F)C2(CCCCC2)N)O | Cc1ccc(F)c3c1O.C13(N)CCCCC1 |
CC1CC(CC(C1)(C)C)OCC(C)(CO)NC | C13CC(C)CC(C)(C)C1.C4(C)(C2)CO.CN4.O23 |
CCCOC1=CC=CC(=C1O)CC(C)C | c13cccc4c1O.C4C(C)C.CCC2.O23 |
CCCNC(=O)CN1C(=O)COC2=C1C=C(C=C2)NC(=O)C3=CC(=NC=C3)Cl | C4(=O)CN1C(=O)COc2ccc7cc21.c18ccnc(Cl)c1.CCC6.C58=O.N46.N57 |
CN(CCO)C(=O)C1=CC(=CC(=C1)Cl)Cl | c14cc(Cl)cc(Cl)c1.CN23.C3CO.C24=O |
CN1CCCCC2(C1=O)CN(CCO2)C(=O)CC3=CC=CC=C3F | CN1CCCCC2(CN4CCO2)C1=O.c15ccccc1F.C4(=O)C5 |
COC1=CC2=C(CC1)C(=O)N3CCCCC3N2C4=CC(=CC=C4)F | COC1=CC2=C(CC1)C(=O)N1CCCCC1N23.c13cccc(F)c1 |
CCNC(C1=CC(=C(C=C1)C)C)C(C)(C)N2CCCC2 | c15ccc(C)c(C)c1.C35C4(C)C.N14CCCC1.CC2.N23 |
CC1=CC(=CC=C1)N2C(=NC(=N2)C(=O)NCCO)C3=CC(=CC=C3)Cl | Cc1cccc6c1.n16nc5nc17.c17cccc(Cl)c1.C35=O.C4CO.N34 |
CC1=CC=NN1CC2CNCCOC2C3=CC(=C(C=C3)Cl)F | C13CNCCOC14.c14ccc(Cl)c(F)c1.Cc1ccnn12.C23 |
CC1=C(C=C(C=C1)F)OCC(C2=CC=CC=C2C)NC | c13cc(F)ccc1C.c15ccccc1C.C45C2.CN4.O23 |
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)NC3=NC=CC=N3)C | Cc1cc(C)nc4n1.c16ccc7cc1.c15ncccn1.N46.N57 |
C1CCCN(CC1)CC(=O)N2CCC3(CC2)CC3NC(=O)C4=CC=CC=C4 | C16CC12CCN4CC2.N15CCCCCC1.c17ccccc1.C4(=O)C5.O=C37.N36 |
CC1=C(C(=NN1)C(F)(F)F)NC(=O)C2=CC=C(O2)CN3CCCC3 | Cc1[nH]nc7c15.c16ccc8o1.N14CCCC1.C7(F)(F)F.C36=O.N35.C48 |
CC1CCCN(C1C(=O)O)C(=O)CC2=CN=CC=C2 | CC1CCCN3C14.c15cccnc1.C3(=O)C5.C4(=O)O |
C1=C(N=C(C=N1)Cl)NC(=O)C(F)F | c13cncc(Cl)n1.O=C2C(F)F.N23 |
CC(C)C1=CC(=C(N=C1)N2CCNCC2)Cl | c14cnc3c(Cl)c1.N13CCNCC1.CC4C |
CC(=O)N1CCC(CC1)C(=O)N2CCN(CC2)C(=O)C3CCC(=O)N3 | N14CCC8CC1.N15CCN6CC1.C17CCC(=O)N1.CC4=O.C58=O.C67=O |
CC1=CC(=CC=C1)CNC(=O)C2CCN(CC2)C(=O)C(F)(F)F | Cc1cccc7c1.C16CCN4CC1.C4(=O)C(F)(F)F.C36=O.C57.N35 |
CC1=CC=CC=C1CNC2=C(C=CC=C2Cl)Cl | c13c(Cl)cccc1Cl.Cc1ccccc14.C24.N23 |
CC1=CC(=C(C=C1)OC)N2C=CC(=N2)C(=O)NCC3CCCN3 | c14ccc(C)cc18.n18ccc6n1.C17CCCN1.C36=O.CO4.N35.C57 |
CC1(C2CCC(C2)(C1NC(=O)C3=C(N=CC(=C3)N)Cl)C)C | CC12CCC(C1)C(C)(C)C24.c15cc(N)cnc1Cl.C35=O.N34 |
C1CN(C(=O)C(C1=O)C(=O)NCC(=O)O)CCC2=CC(=CC=C2)C(F)(F)F | C15C(=O)CCN6C1=O.c17cccc8c1.O=C(O)C4.C8(F)(F)F.C35=O.C6C7.N34 |
CC(C(=O)N1CCCCC1)N2CCN(CC2)CC3=CN4C=CC=CC4=N3 | c17cn2ccccc2n1.N15CCN6CC1.N14CCCCC1.CC5C4=O.C67 |
C1CNCCC1CC2=C(C=CC(=C2)C3=CC=C(C=C3)F)F | c16ccc(F)c5c1.Fc1ccc6cc1.C14CCNCC1.C45 |
C=C(CCBr)NC1=CC=C(C=C1)F | c12ccc(F)cc1.C=C(CCBr)N2 |
CCC1=NN(C(=C1Cl)CC(C(C)(C)C)NCC)C | c14c(Cl)c5nn1C.C3(C4)C(C)(C)C.CC2.N23.C5C |
CC1=CC(=CC=C1)CCC2CCCCC2O | Cc1cccc4c1.C13CCCCC1O.C4C3 |
CC(C)(N1CCN(CC1)CCN(C)C)SC | N12CCN3CC1.C25(C)C.C3C4.N4(C)C.CS5 |
CC1=CC(=C(C=C1)S(=O)(=O)NCC(CO)(F)F)Br | Cc1ccc(S3(=O)=O)c(Br)c1.C2C(F)(F)CO.N23 |
CC1=CN=C(C=N1)C2=NC(=NN2CC(F)(F)F)CCSC | c15nc6n4n1.c16cnc(C)cn1.C4C(F)(F)F.C3C5.CS3 |
CC1CC1C(C2=CC(=C(C=C2)OC)Br)NC | c15ccc2c(Br)c1.C14CC1C.C345.CN3.O2C |
CCS(=O)(=O)CCNC1=C(C(=NN1C)C)C#N | c13c(C#N)c(C)nn1C.CCS(=O)(=O)CC2.N23 |
CC1=C(C(=CC=C1)F)N2C(=C(C3=C(N=CN=C32)N)C)C | n13c(C)c(C)c2c(N)ncnc21.Cc1cccc(F)c13 |
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2F)Br)F)O | c14cc(F)c(Br)cc1F.Cc1ccc5cc1O.C35=O.N34 |
CC(=O)N(CCC1=CCCCC1)CCC(=O)NC2=CC=C(C=C2)C#N | c16ccc(C#N)cc1.C5CC1=CCCCC1.C4CC3=O.CC2=O.N245.N36 |
CC1=C(C=CC(=C1)F)OC2=NC(=CC=C2)Cl | Cc1cc(F)ccc13.c12cccc(Cl)n1.O23 |
CN1CCCC1CNCC2=CC=CC=C2OC(F)F | c16ccccc12.CN1CCCC15.O2C(F)F.C35.N34.C46 |
CC(C(=O)N1CCC2=C(CC1)NN=C2C3=CC=CC=C3)OC4=CC=CC=C4 | N14CCc2[nH]nc7c2CC1.c16ccccc1.c17ccccc1.CC5C4=O.O56 |
C1CN2C(C[NH2+]1)C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC=CC=C4F | O=C1Nc2ccc4cc2C(=O)N2CC[NH2+]CC12.c14ccccc1F |
C1CC(N(C1)C(=O)C=CC2=CC=C(C=C2)C(=O)NC3CC3)CC4=CC=CC=C4 | c16ccc(C=7)cc1.N14CCCC18.c19ccccc1.C=7C4=O.O=C36.C15CC1.N35.C89 |
CCNC1=NC(=C(C=C1Cl)Cl)NCCC(C)S(=O)C | c14nc5c(Cl)cc1Cl.C3CC(C)S(C)=O.CC2.N24.N35 |
C1CN(CCN1CC(=O)NC2=CC=C(C=C2)F)C(=O)CNC(=O)C3=C(C=C(C=C3)F)F | c19ccc(F)cc1F.N16CCN4CC1.c18ccc(F)cc1.O=C3C6.C4(=O)C7.C59=O.N57.N38 |
C1CCC2C(C1)CC(N2C(=O)CCNC(=O)C3=CSC=C3)C(=O)O | N14C6CC2CCCCC21.C5CC4=O.c17ccsc1.O=C37.C6(=O)O.N35 |
C1CCC(C1)NC(=O)C2=CC=C(C=C2)NC3=NN=C(C=C3)C4=CC=CC=C4 | c18ccc6cc1.c15ccc9nn1.c19ccccc1.C17CCCC1.O=C48.N47.N56 |
CCC(C)C1=CC=CC=C1OCC(=O)N2CCCC(C2)CNC | c17ccccc14.N12CCCC6C1.CCC7C.C3C2=O.O34.C56.N5C |
CC(CCCC(F)(F)F)(C(=O)O)NC1=CC(=CC=C1)OC | C3(C)(CCCC(F)(F)F)C(=O)O.c12cccc4c1.CO2.N34 |
CC1=CC2=C(C=C1)N=C(C=C2)CC(=O)OC | c14ccc2cc(C)ccc2n1.C3(=O)C4.CO3 |
C1CCC(C(C1)CO)NC(=O)C(=O)NC2=CC=C(C=C2)C(F)(F)F | c14ccc7cc1.C15CCCCC16.O=C2C3=O.C7(F)(F)F.N24.N35.C6O |
CC1=C(C=CC(=C1)C2=CC(=NC(=N2)N)OC)OC | c13cc5nc(N)n1.c15ccc4c(C)c1.CO3.O4C |
CN1C=CC(=N1)CNC(=O)CN2C(=CC(=N2)C(F)F)C3CC3 | n15nc7cc18.Cn1ccc6n1.C3(=O)C5.C7(F)F.C18CC1.C46.N34 |
CCC1CN(CC(O1)C)C(=O)C(C)(C)N | C13CN2CC(C)O1.C2(=O)C(C)(C)N.CC3 |
CC1=NC(=CS1)CN2CCN(CC2)C3=NC(=NS3)C(C)C | N14CCN5CC1.Cc1nc6cs1.c15nc7ns1.C7(C)C.C46 |
C1CNCCC1CC(C2=C(C=CC(=C2)Br)F)N | c13cc(Br)ccc1F.C12CCNCC1.NC3C2 |
C1CCC(CC1)CCOS(=O)(=O)N | C13CCCCC1.NS(=O)(=O)O2.C2C3 |
CC1=CC=C(C=C1)CC(C2=C(C(=CC(=C2)Cl)Br)OC)N | c12c3cc(Cl)cc1Br.c14ccc(C)cc1.C3(N)C4.CO2 |
CC(CNCCOC1=CC2=C(C=C1)OC(=C2)C(=O)N3CCCC3)O | c16ccc2oc9cc2c1.N14CCCC1.CC(O)C7.C8C5.C49=O.N78.O56 |
CC1=CC(=CC(=C1)OCCN2CCC(CC2)C(=O)NC)C | c15cc(C)cc(C)c1.C17CCN6CC1.C37=O.C6C4.CN3.O45 |
CCCNC1(CCC2=C1C=CC=C2F)CC(=O)N | C14(CC(N)=O)CCc2c(F)cccc21.CCC3.N34 |
C1CCC(NCC1)C2=CC=CC3=C2C=NC=C3 | c1cc3c2cnccc2c1.C13CCCCCN1 |
CCC(C)(C)C(=O)NC1=CC=CC(=C1)CS(=O)CC2=CC=CC=C2 | CCC(C)(C)C3=O.c14cccc5c1.c16ccccc1.C5S(=O)C6.N34 |
CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C(S2)C(=O)O)C | S3(=O)(=O)c1cc(C)c5s1.c14ccccc1.N234.C5(=O)O.CC2 |
CC1=C(C=CC(=C1)SC2=CC=C(C=C2)O)Br | Cc1cc3ccc1Br.c14ccc(O)cc1.S34 |
C1CCC(C1)C2CCCN2C3=C(C=C(C=C3)Cl)N | Nc1cc(Cl)ccc12.N12CCCC13.C13CCCC1 |
CCCCC(COC)NC1=CC(=NC(=N1)C)Cl | c14cc(Cl)nc(C)n1.CCCCC3C2.O2C.N34 |
C1CC(CN(C1)C(=O)C2=CN(N=C2)C3=CC=CC=C3)Br | N13CCCC(Br)C1.c14cnn5c1.c15ccccc1.O=C34 |
CC1(CCN(CC1)CC2=CC(=C(C(=C2)OC)O)OC)C | c13cc6cc4c1O.N15CCC(C)(C)CC1.CO3.C56.O4C |
C1CC(N(C1)CC2CCNCC2)C3=CC(=C(C=C3)Br)F | Fc1cc5ccc1Br.C15CCCN13.C14CCNCC1.C34 |
CNC1CCCN(C1)CC(=O)N2CCN(CC2)CC3=CC=CC=C3 | C17CCCN5C1.N14CCN6CC1.c18ccccc1.C5C4=O.CN7.C68 |
CC(CC1=CC2=C(C=C1)C=CN2COC)N | n13ccc2ccc4cc21.C4C(C)N.COC3 |
C1CCN(C1)CCNCCC2=CC(=CC=C2)F | Fc1cccc6c1.N15CCCC1.C6C3.C4C5.N34 |
CC1=C(C=CC(=N1)OC2=CC=C(C=C2)SC)C(=O)O | c13ccc5c(C)n1.c16ccc4cc1.C5(=O)O.CS6.O34 |
CCN1C(=C(C=N1)OC)C2(CCCC(C2C)C)O | C14(O)CCCC(C)C1C.n13ncc2c14.CC3.O2C |
CC1=C(OC(=N1)CNS(=O)(=O)C2=C(C=CN=C2)N)C | S4(=O)(=O)c1cnccc1N.Cc1nc5oc1C.C35.N34 |
Subsets and Splits