smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C(C)CCOC=CS1(=O)=O | CCC1=C(C)CCOC=CS1(=O)=O | true | CCC1C(C)CCCCCC1(C)C | O=S1(=O)C=CCCOC=C1 | 202.275 | 51.6198 | 1.9767 | 3 | 0 | 27 | 43.37 |
C=C1C(=O)CC23NC12COS3(=O)=O | C=C1C(=O)CC23NC12COS3(=O)=O | true | CC1CC23CC2(CCC3(C)C)C1C | C=C1C(=O)CC23NC12COS3(=O)=O | 201.203 | 42.2335 | -1.0863 | 5 | 1 | 20 | 82.38 |
NCCC1=C(Cl)C(NCCO)=NO1 | NCCc1onc(NCCO)c1Cl | false | CCCCC1CCC(CCC)C1C | c1cnoc1 | 205.645 | 49.8469 | 0.2334 | 5 | 3 | 25 | 84.31 |
CC1(C)NC(=S)NN(C=O)C1(C)C | CC1(C)NC(=S)NN(C=O)C1(C)C | true | CCC1CC(C)CC(C)(C)C1(C)C | S=C1NCCNN1 | 201.295 | 54.9304 | 0.3947 | 2 | 2 | 28 | 44.37 |
O=S1(=O)C2COC11CC2OC11CC1 | O=S1(=O)C2COC13CC2OC31CC1 | false | CC1(C)C2CCC13CC2CC31CC1 | O=S1(=O)C2COC13CC2OC31CC1 | 202.231 | 42.8458 | -0.1686 | 4 | 0 | 23 | 52.6 |
COC(C)CC1CN(C)C(=S)N1O | COC(C)CC1CN(C)C(=S)N1O | true | CCC(C)CC1CC(C)C(C)C1C | S=C1NCCN1 | 204.295 | 53.7295 | 0.7015 | 3 | 1 | 29 | 35.94 |
NCC1=C(C2NCC2N)C(O)=CS1 | NCc1scc(O)c1C1NCC1N | false | CCC1CCC(C)C1C1CCC1C | c1cc(C2CCN2)cs1 | 199.279 | 52.5943 | -0.116 | 5 | 4 | 26 | 84.3 |
CC1C2CN(N)S(=O)(=O)CC12CO | CC1C2CN(N)S(=O)(=O)CC12CO | true | CCC12CC(C)(C)C(C)CC1C2C | O=S1(=O)CC2CC2CN1 | 206.267 | 46.853 | -1.2499 | 4 | 2 | 27 | 83.63 |
CC1=CC=CC11N=CN(O)S1(=O)=O | CC1=CC=CC12N=CN(O)S2(=O)=O | false | CC1CCC2(CCCC2C)C1(C)C | O=S1(=O)NC=NC12C=CC=C2 | 200.219 | 46.6653 | 0.2617 | 4 | 1 | 21 | 69.97 |
CC1=NNC(=S)N(N)C(=C)COC1 | C=C1COCC(C)=NNC(=S)N1N | false | CC1CCCC(C)C(C)C(C)CC1 | C=C1COCC=NNC(=S)N1 | 200.267 | 54.8281 | -0.0436 | 4 | 2 | 25 | 62.88 |
CC(C=NNS(=O)(=O)C=O)C1CC1 | CC(C=NNS(=O)(=O)C=O)C1CC1 | true | CCC(C)(C)CCCC(C)C1CC1 | C1CC1 | 204.251 | 49.186 | 0.1279 | 4 | 1 | 25 | 75.6 |
CNC=NC1=C(CN)SC(OC)=C1 | CNC=Nc1cc(OC)sc1CN | false | CCCCC1CC(CC)CC1CC | c1ccsc1 | 199.279 | 55.9741 | 1.0946 | 4 | 2 | 26 | 59.64 |
CC12OC1S(=O)(=O)C1OCC21C=O | CC12OC1S(=O)(=O)C1OCC12C=O | false | CCC12CCC1C(C)(C)C1CC12C | O=S1(=O)C2OCC2C2OC21 | 204.203 | 40.4348 | -0.9286 | 5 | 0 | 21 | 72.97 |
CNC1=C(N=CN1)S(=O)(=O)C1CC1 | CNc1[nH]cnc1S(=O)(=O)C1CC1 | false | CCC1CCCC1C(C)(C)C1CC1 | O=S(=O)(c1c[nH]cn1)C1CC1 | 201.251 | 48.3422 | 0.3875 | 4 | 2 | 24 | 74.85 |
NC1CNC2(CC(C2)S(N)(=O)=O)C1 | NC1CNC2(C1)CC(S(N)(=O)=O)C2 | false | CC1CCC2(C1)CC(C(C)(C)C)C2 | C1CNC2(C1)CCC2 | 205.283 | 49.4553 | -1.5033 | 4 | 3 | 28 | 98.21 |
CC1OC(CCS(=O)(=O)C=C1)C=O | CC1C=CS(=O)(=O)CCC(C=O)O1 | false | CCC1CCC(C)(C)CCC(C)C1 | O=S1(=O)C=CCOCCC1 | 204.247 | 47.9428 | 0.2912 | 4 | 0 | 25 | 60.44 |
CCC(O)C1=NC(=CS1)C(=C)C=C | C=CC(=C)c1csc(C(O)CC)n1 | false | CCC(C)C1CCC(C(C)CC)C1 | c1cscn1 | 195.287 | 56.5958 | 2.7857 | 3 | 1 | 26 | 33.12 |
N#CC(CN1CCC1)C1=CSC=C1 | N#CC(CN1CCC1)c1ccsc1 | false | CCC(CC1CCC1)C1CCCC1 | c1cc(CCN2CCC2)cs1 | 192.287 | 53.73 | 2.06098 | 3 | 0 | 25 | 27.03 |
NC1=CN=C(OCCC(=O)C=C)S1 | C=CC(=O)CCOc1ncc(N)s1 | false | CCC(C)CCCC1CCC(C)C1 | c1cscn1 | 198.247 | 51.8424 | 1.2493 | 5 | 1 | 23 | 65.21 |
ClC1=C2CC3(NCCC(O2)=C13)C=O | O=CC12Cc3oc(c1c3Cl)CCN2 | false | CCC12CCCC3CC(C1)C(C)C32 | c1c2oc3c1C(C2)NCC3 | 197.621 | 46.8707 | 1.029 | 3 | 1 | 21 | 42.24 |
CN1C2CCC2(N)CCOS1(=O)=O | CN1C2CCC2(N)CCOS1(=O)=O | true | CC1C2CCC2(C)CCCC1(C)C | O=S1(=O)NC2CCC2CCO1 | 206.267 | 47.1922 | -0.5568 | 4 | 1 | 27 | 72.63 |
OCC(=C)CC1=NC=C(S1)N1CC1 | C=C(CO)Cc1ncc(N2CC2)s1 | false | CCC(C)CC1CCC(C2CC2)C1 | c1ncc(N2CC2)s1 | 196.275 | 54.2568 | 1.0541 | 4 | 1 | 25 | 36.13 |
C=C1C=CC2=C(SC=C2)C2COC12 | C=C1C=Cc2ccsc2C2COC12 | false | CC1CCC2CCCC2C2CCC12 | C=C1C=Cc2ccsc2C2COC12 | 190.267 | 54.974 | 2.8135 | 2 | 0 | 23 | 9.23 |
CN1NC(=O)C(Cl)=C1C1(CC1)C=C | C=CC1(c2c(Cl)c(=O)[nH]n2C)CC1 | false | CCC1(C2C(C)CC(C)C2C)CC1 | O=c1cc(C2CC2)[nH][nH]1 | 198.653 | 52.1527 | 1.5844 | 2 | 1 | 24 | 37.79 |
CC12C=CS(=O)(=O)OC(=C)C1C2N | C=C1OS(=O)(=O)C=CC2(C)C(N)C12 | false | CC1CC(C)(C)CCC2(C)C(C)C12 | C=C1OS(=O)(=O)C=CC2CC12 | 201.247 | 47.8572 | 0.3372 | 4 | 1 | 24 | 69.39 |
O=S1(=O)NC2CC3CC1C2OCO3 | O=S1(=O)NC2CC3CC1C2OCO3 | true | CC1(C)CC2CC3CCCC2C1C3 | O=S1(=O)NC2CC3CC1C2OCO3 | 205.235 | 43.4785 | -0.8081 | 4 | 1 | 24 | 64.63 |
CC1OCS(=O)(=O)C1N1C=NN=C1 | CC1OCS(=O)(=O)C1n1cnnc1 | false | CC1CCC(C)(C)C1C1CCCC1 | O=S1(=O)COCC1n1cnnc1 | 203.223 | 43.3928 | -0.4323 | 6 | 0 | 22 | 74.08 |
NC1C(N)C1C1C(C#C)N1C(N)=S | C#CC1C(C2C(N)C2N)N1C(N)=S | false | CCC1C(C(C)C)C1C1C(C)C1C | C1CC1C1CN1 | 196.279 | 54.4742 | -1.7996 | 3 | 3 | 25 | 81.07 |
C1C2CCC=CC1C1=C(O2)C=CS1 | C1=CC2CC(CC1)Oc1ccsc12 | false | C1CCC2CC(C1)CC1CCCC21 | C1=CC2CC(CC1)Oc1ccsc12 | 192.283 | 54.467 | 3.3328 | 2 | 0 | 25 | 9.23 |
CC12CC(C1)N(C2=C)S(=O)(=O)C=C | C=CS(=O)(=O)N1C(=C)C2(C)CC1C2 | false | CCC(C)(C)C1C2CC(C)(C2)C1C | C=C1NC2CC1C2 | 199.275 | 51.2248 | 1.4577 | 2 | 0 | 26 | 37.38 |
COC1COC(CS(C)(=O)=O)=CC1 | COC1CC=C(CS(C)(=O)=O)OC1 | false | CCC1CCC(CC(C)(C)C)CC1 | C1=COCCC1 | 206.263 | 49.1598 | 0.3502 | 4 | 0 | 27 | 52.6 |
C1CC2C(NC=NC3=C2SC=C3)=C1 | C1=Nc2ccsc2C2CCC=C2N1 | false | C1CC2CCCC2C2CCCC2C1 | C1=Nc2ccsc2C2CCC=C2N1 | 190.271 | 55.6647 | 2.7724 | 3 | 1 | 23 | 24.39 |
O=S1(=O)C2OC3C4CC4CC1CC23 | O=S1(=O)C2CC3CC3C3OC1C3C2 | false | CC1(C)C2CC3CC3C3CC1C3C2 | O=S1(=O)C2CC3CC3C3OC1C3C2 | 200.259 | 45.6898 | 0.5544 | 3 | 0 | 25 | 43.37 |
CNC(C(N)=N)C1=CSC(CO)=C1 | CNC(C(=N)N)c1csc(CO)c1 | false | CCC1CCC(C(CC)C(C)C)C1 | c1ccsc1 | 199.279 | 53.9566 | 0.43687 | 4 | 4 | 26 | 82.13 |
CC1=NN(C(=C)CC#C)C(N)=C1Cl | C#CCC(=C)n1nc(C)c(Cl)c1N | false | CCCC(C)C1CC(C)C(C)C1C | c1cn[nH]c1 | 195.653 | 55.1664 | 1.92112 | 3 | 1 | 23 | 43.84 |
CC1OS(=O)(=O)CC1C1CC1CN | CC1OS(=O)(=O)CC1C1CC1CN | true | CCC1CC1C1CC(C)(C)CC1C | O=S1(=O)CC(C2CC2)CO1 | 205.279 | 48.4752 | -0.0541 | 4 | 1 | 28 | 69.39 |
CC#CC1=C(Cl)C=NN1N(C)C=O | CC#Cc1c(Cl)cnn1N(C)C=O | false | CCCC1C(C)CCC1C(C)CC | c1cn[nH]c1 | 197.625 | 49.994 | 0.6321 | 3 | 0 | 21 | 38.13 |
CC1=C2CC=C(C=O)C2=NS1(=O)=O | CC1=C2CC=C(C=O)C2=NS1(=O)=O | true | CCC1CCC2C1CC(C)(C)C2C | O=S1(=O)C=C2CC=CC2=N1 | 197.215 | 47.8188 | 0.5738 | 3 | 0 | 20 | 63.57 |
COCCCC1=C2SC=NC2=NN1 | COCCCc1[nH]nc2ncsc12 | false | CCCCCC1CCC2CCCC12 | c1nc2n[nH]cc2s1 | 197.263 | 51.9627 | 1.5984 | 4 | 1 | 24 | 50.8 |
CN1SC(=O)C=C1C1=NOCOC1 | Cn1sc(=O)cc1C1=NOCOC1 | false | CC1CC(C)C(C2CCCCC2)C1 | O=c1cc(C2=NOCOC2)[nH]s1 | 200.219 | 48.001 | 0.1552 | 6 | 0 | 21 | 52.82 |
C=NN1CC(OS1(=O)=O)C(=C)C=O | C=NN1CC(C(=C)C=O)OS1(=O)=O | false | CCC(C)C1CC(CC)C(C)(C)C1 | O=S1(=O)NCCO1 | 204.207 | 45.2518 | -0.6973 | 5 | 0 | 21 | 76.04 |
OC1=C2NC=NC(=CC=O)C2=CS1 | O=CC=C1N=CNc2c1csc2O | false | CCCC1CCCC2C(C)CCC12 | C=C1N=CNc2cscc21 | 194.215 | 52.1395 | 1.4473 | 5 | 2 | 19 | 61.69 |
CCC(C)=CC1=C(Cl)C(O)=C(O)N1 | CCC(C)=Cc1[nH]c(O)c(O)c1Cl | false | CCC(C)CC1CC(C)C(C)C1C | c1cc[nH]c1 | 201.653 | 53.0743 | 2.8926 | 2 | 3 | 25 | 56.25 |
CC(C)(C)COC1=NS(=O)(=O)C=N1 | CC(C)(C)COC1=NS(=O)(=O)C=N1 | true | CC(C)(C)CCC1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 204.251 | 50.2538 | 0.7768 | 4 | 0 | 25 | 68.09 |
C=CC1=NC2=C(S1)C(=C)N(N2)C=N | C=Cc1nc2c(s1)C(=C)N(C=N)N2 | false | CCC1CC2CC(CC)C(C)C2C1 | C=C1NNc2ncsc21 | 192.247 | 55.4844 | 2.00637 | 4 | 2 | 21 | 52.01 |
CC1CC(NS(=O)(=O)N1)=CC=NN | CC1CC(=CC=NN)NS(=O)(=O)N1 | false | CCCCC1CC(C)CC(C)(C)C1 | C=C1CCNS(=O)(=O)N1 | 204.255 | 50.0326 | -0.969 | 4 | 3 | 25 | 96.58 |
CN1NCC2CC(C2)C(=O)S1(=O)=O | CN1NCC2CC(C2)C(=O)S1(=O)=O | true | CC1CCC2CC(C2)C(C)C1(C)C | O=C1C2CC(CNNS1(=O)=O)C2 | 204.251 | 45.9065 | -0.681 | 4 | 1 | 25 | 66.48 |
CCCC1=C(C=NS1)C(CC)CN | CCCc1sncc1C(CC)CN | false | CCCC1CCCC1C(CC)CC | c1cnsc1 | 198.335 | 58.1954 | 2.5479 | 3 | 1 | 31 | 38.91 |
NC1=CC=C(S1)C12OCC1NN=C2 | Nc1ccc(C23C=NNC2CO3)s1 | false | CC1CCC(C23CCCC2CC3)C1 | C1=NNC2COC12c1cccs1 | 195.247 | 51.7771 | 0.5134 | 5 | 2 | 22 | 59.64 |
CNN1CC#CCCONS1(=O)=O | CNN1CC#CCCONS1(=O)=O | true | CCC1CCCCCCCC1(C)C | O=S1(=O)NCC#CCCON1 | 205.239 | 46.1662 | -1.4041 | 4 | 2 | 24 | 70.67 |
CC1C2C(C)OCC1(CO)S2(=O)=O | CC1OCC2(CO)C(C)C1S2(=O)=O | false | CCC12CCC(C)C(C1C)C2(C)C | O=S1(=O)C2COCC1C2 | 206.263 | 47.1026 | -0.4307 | 4 | 1 | 27 | 63.6 |
CC1=CC2C(CC(O1)S2(=O)=O)=NO | CC1=CC2C(=NO)CC(O1)S2(=O)=O | false | CCC1CC2CC(C)CC1C2(C)C | N=C1CC2OC=CC1S2(=O)=O | 203.219 | 45.1763 | 0.2638 | 5 | 1 | 22 | 75.96 |
CCNCC1=NSC(CN)=C1OC | CCNCc1nsc(CN)c1OC | false | CCCCC1CCC(CC)C1CC | c1cnsc1 | 201.295 | 53.9381 | 0.7199 | 5 | 2 | 28 | 60.17 |
ClC1=C2COCC2=NN(N=C)C1=O | C=Nn1nc2c(c(Cl)c1=O)COC2 | false | CCC1CC2CCCC2C(C)C1C | O=c1cc2c(n[nH]1)COC2 | 199.597 | 46.947 | 0.3906 | 5 | 0 | 19 | 56.48 |
CN(C)C(=S)N1C(CO)C1C=NO | CN(C)C(=S)N1C(C=NO)C1CO | false | CCCC1C(CC)C1C(C)C(C)C | C1CN1 | 203.267 | 53.0643 | -0.662 | 4 | 2 | 26 | 59.07 |
CCCOC1CCN(C)C(=S)NC1 | CCCOC1CCN(C)C(=S)NC1 | true | CCCCC1CCC(C)C(C)CC1 | S=C1NCCCCN1 | 202.323 | 57.8787 | 0.9916 | 2 | 1 | 31 | 24.5 |
S=C1NNCC2CCC3CC23NN1 | S=C1NNCC2CCC3CC23NN1 | true | CC1CCCC2CCC3CC23CC1 | S=C1NNCC2CCC3CC23NN1 | 198.295 | 53.5698 | -0.358 | 3 | 4 | 27 | 48.12 |
NC1C2=CC(O)CN2C(=S)NC1=N | N=C1NC(=S)N2CC(O)C=C2C1N | false | CC1CC2C(C)CC(C)C(C)C2C1 | N=C1CC2=CCCN2C(=S)N1 | 198.251 | 52.2316 | -1.26053 | 4 | 4 | 23 | 85.37 |
CC1=CN2C(C1)C1=CN=NN1C2=S | CC1=CN2C(=S)n3nncc3C2C1 | false | CC1CC2C(C)C3CCCC3C2C1 | S=C1N2C=CCC2c2cnnn21 | 192.247 | 50.972 | 1.0753 | 4 | 0 | 21 | 33.95 |
CC(C)(CO)C1N2CC(C2)S1(=O)=O | CC(C)(CO)C1N2CC(C2)S1(=O)=O | true | CCC(C)(C)C1C2CC(C2)C1(C)C | O=S1(=O)CN2CC1C2 | 205.279 | 48.9356 | -0.5564 | 4 | 1 | 28 | 57.61 |
CC#CC1=C(N)C2=C(S1)N(C)C=C2 | CC#Cc1sc2c(ccn2C)c1N | false | CCCC1CC2C(C)CCC2C1C | c1cc2ccsc2[nH]1 | 190.271 | 57.7604 | 2.1934 | 3 | 1 | 23 | 30.95 |
CC1=NC2=C(S1)SC(OCC#C)=C2 | C#CCOc1cc2nc(C)sc2s1 | false | CCCCC1CC2CC(C)CC2C1 | c1cc2ncsc2s1 | 209.295 | 56.562 | 2.67822 | 4 | 0 | 20 | 22.12 |
CCN(C(=O)C1CN1)S(=O)(=O)CN | CCN(C(=O)C1CN1)S(=O)(=O)CN | true | CCC(C(C)C1CC1)C(C)(C)CC | C1CN1 | 207.255 | 47.1519 | -1.9473 | 5 | 2 | 26 | 102.41 |
CNC(=S)NC1=NC(C)C2(C)CC12 | CNC(=S)NC1=NC(C)C2(C)CC12 | true | CCC(C)CC1CC(C)C2(C)CC12 | C1=NCC2CC12 | 197.307 | 57.9044 | 0.9071 | 2 | 2 | 28 | 36.42 |
CCOC(C)(CC#N)C1=NSC=C1 | CCOC(C)(CC#N)c1ccsn1 | false | CCCC(C)(CCC)C1CCCC1 | c1cnsc1 | 196.275 | 51.322 | 2.30848 | 4 | 0 | 25 | 45.91 |
CCN1C2C11C=NN=C1OS2(=O)=O | CCN1C2C13C=NN=C3OS2(=O)=O | false | CCC1C2C(C)(C)CC3CCCC312 | O=S1(=O)OC2=NN=CC23NC31 | 201.207 | 44.8308 | -0.8553 | 6 | 0 | 20 | 71.1 |
CNC1=C(C=C)C2=NN=CCN2S1 | C=CC1=C(NC)SN2CC=NN=C12 | false | CCC1CC2CCCCC2C1CC | C1=CC2=NN=CCN2S1 | 194.263 | 56.5067 | 0.9651 | 5 | 1 | 23 | 39.99 |
CC1NC1C=C1OCC(=O)S1(=O)=O | CC1NC1C=C1OCC(=O)S1(=O)=O | true | CC1CC1CC1CCC(C)C1(C)C | O=C1COC(=CC2CN2)S1(=O)=O | 203.219 | 44.3475 | -0.8403 | 5 | 1 | 22 | 82.38 |
OC12CC1(CC=O)OCCS2(=O)=O | O=CCC12CC1(O)S(=O)(=O)CCO2 | false | CCCC12CCCC(C)(C)C1(C)C2 | O=S1(=O)CCOC2CC21 | 206.219 | 42.7176 | -1.1485 | 5 | 1 | 23 | 80.67 |
CCC=C1NS(=O)(=O)C(=C)C1(C)C | C=C1C(C)(C)C(=CCC)NS1(=O)=O | false | CCCC1CC(C)(C)C(C)C1(C)C | C=C1CC(=C)S(=O)(=O)N1 | 201.291 | 53.3505 | 1.7532 | 2 | 1 | 28 | 46.17 |
NC1C=CC(=C)C1(O)C1=CC=NS1 | C=C1C=CC(N)C1(O)c1ccns1 | false | CC1CCC(C)C1(C)C1CCCC1 | C=C1C=CCC1c1ccns1 | 194.259 | 52.2662 | 0.784 | 4 | 2 | 23 | 59.14 |
CCC1=C2C(C)NC2=C(OC=O)S1 | CCc1sc(OC=O)c2c1C(C)N2 | false | CCCC1CC(CC)C2C(C)CC12 | c1scc2c1CN2 | 197.259 | 52.4267 | 2.3322 | 4 | 1 | 24 | 38.33 |
CN1CC2CCC2N(OC=O)C1=S | CN1CC2CCC2N(OC=O)C1=S | true | CCCC1C(C)C(C)CC2CCC21 | S=C1NCC2CCC2N1 | 200.263 | 50.728 | 0.3853 | 3 | 0 | 25 | 32.78 |
O=S1(=O)C2CC(C3CC2O3)S1(=O)=O | O=S1(=O)C2CC(C3CC2O3)S1(=O)=O | true | CC1(C)C2CC(C3CC2C3)C1(C)C | O=S1(=O)C2CC(C3CC2O3)S1(=O)=O | 224.259 | 43.3106 | -0.957 | 5 | 0 | 21 | 77.51 |
CN1CCCOCC2=C1C(N)=CS2 | CN1CCCOCc2scc(N)c21 | false | CC1CCCCCC2CCC(C)C12 | c1cc2c(s1)COCCCN2 | 198.291 | 56.2744 | 1.6868 | 4 | 1 | 27 | 38.49 |
NN=C(CON1C=C(Cl)C=N1)C=C | C=CC(COn1cc(Cl)cn1)=NN | false | CCC(CC)CCC1CCC(C)C1 | c1cn[nH]c1 | 200.629 | 50.5034 | 0.4658 | 5 | 1 | 22 | 65.43 |
CC(=N)N1SC(=NC1=N)C(=C)C#C | C#CC(=C)c1nc(=N)n(C(C)=N)s1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | N=c1ncs[nH]1 | 192.247 | 52.6244 | 0.91574 | 5 | 2 | 21 | 65.52 |
NC(=S)NN=CCC1(N)CCOC1 | NC(=S)NN=CCC1(N)CCOC1 | true | CC(C)CCCCC1(C)CCCC1 | C1CCOC1 | 202.283 | 55.3845 | -0.6867 | 4 | 3 | 27 | 85.66 |
CN(C)NC(=O)N1CC2=CSC=C12 | CN(C)NC(=O)N1Cc2cscc21 | false | CC(C)CC(C)C1CC2CCCC21 | c1scc2c1CN2 | 197.263 | 52.7207 | 1.2543 | 3 | 1 | 24 | 35.58 |
N#CC1=CC2=NSN=C2CC2NC12 | N#CC1=Cc2nsnc2CC2NC12 | false | CCC1CC2CCCC2CC2CC12 | C1=CC2NC2Cc2nsnc21 | 190.231 | 47.9147 | 0.34158 | 5 | 1 | 19 | 71.51 |
CCC1=CC2=NOC=C2NC(=S)N1 | CCC1=Cc2nocc2NC(=S)N1 | false | CCC1CC(C)CC2CCCC2C1 | S=C1NC=Cc2nocc2N1 | 195.247 | 54.1274 | 1.7255 | 3 | 2 | 22 | 50.09 |
O=S1(=O)N=CN2C3CC=NOCC123 | O=S1(=O)N=CN2C3CC=NOCC321 | false | CC1(C)CCC2C3CCCCCC321 | O=S1(=O)N=CN2C3CC=NOCC321 | 201.207 | 44.8308 | -0.8553 | 5 | 0 | 20 | 71.1 |
CCNN1N=NC2=C1C(C)=C(O)S2 | CCNn1nnc2sc(O)c(C)c21 | false | CCCC1CCC2CC(C)C(C)C12 | c1cc2[nH]nnc2s1 | 198.251 | 51.7085 | 1.07022 | 6 | 2 | 23 | 62.97 |
CN=C1N2NCC=C(C)N2C=C1Cl | CN=c1c(Cl)cn2n1NCC=C2C | false | CCC1C(C)CC2C(C)CCCC12 | N=c1ccn2n1NCC=C2 | 198.657 | 53.0937 | 0.8914 | 4 | 1 | 24 | 34.25 |
CN1C2(CCC(C2N)S1(=O)=O)C#C | C#CC12CCC(C1N)S(=O)(=O)N2C | false | CCC12CCC(C1C)C(C)(C)C2C | O=S1(=O)NC2CCC1C2 | 200.263 | 49.2442 | -0.8767 | 3 | 1 | 25 | 63.4 |
CC1=NC=C(S1)N1SC(=O)C=C1O | Cc1ncc(-n2sc(=O)cc2O)s1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=c1ccn(-c2cncs2)s1 | 214.271 | 51.9898 | 1.36952 | 6 | 1 | 19 | 55.12 |
O=CC1=C(C=CC=CC#C)C=NS1 | C#CC=CC=Cc1cnsc1C=O | false | CCCCCCC1CCCC1CC | c1cnsc1 | 189.239 | 54.5085 | 2.1582 | 3 | 0 | 20 | 29.96 |
CC1=CC=CS(=O)(=O)ON(C1)C=N | CC1=CC=CS(=O)(=O)ON(C=N)C1 | false | CCC1CC(C)CCCC(C)(C)C1 | O=S1(=O)C=CC=CCNO1 | 202.235 | 48.3915 | 0.63047 | 4 | 1 | 23 | 70.46 |
CC(N)(CC=CCC=C)S(O)(=O)=O | C=CCC=CCC(C)(N)S(=O)(=O)O | false | CCCCCCC(C)(C)C(C)(C)C | 205.279 | 52.712 | 1.0715 | 3 | 2 | 28 | 80.39 | |
CC1(N)COC2C(O)S(=O)(=O)NC12 | CC1(N)COC2C1NS(=O)(=O)C2O | false | CC1C2CCC(C)(C)C2CC1(C)C | O=S1(=O)CC2OCCC2N1 | 208.239 | 44.1827 | -2.2774 | 5 | 3 | 25 | 101.65 |
CN=C1SC=C2CN(O)C(=NC)N12 | CN=C1N(O)Cc2csc(=NC)n21 | false | CCC1CCC2CC(C)C(CC)C12 | N=C1NCc2csc(=N)n21 | 198.251 | 49.8825 | 0.1188 | 5 | 1 | 23 | 53.12 |
CC1=C(Cl)C=C(O1)C1=C(C)N=NS1 | Cc1nnsc1-c1cc(Cl)c(C)o1 | false | CC1CC(C2CCCC2C)CC1C | c1coc(-c2cnns2)c1 | 214.677 | 52.095 | 3.06834 | 4 | 0 | 20 | 38.92 |
CCOS(=O)(=O)CC(CCO)C#C | C#CC(CCO)CS(=O)(=O)OCC | false | CCCC(CC)CC(C)(C)CCC | 206.263 | 49.4386 | -0.0155 | 4 | 1 | 27 | 63.6 | |
CC1CON=C1OC1=NSC(C)=N1 | Cc1nc(OC2=NOCC2C)ns1 | false | CC1CCC(CC2CCCC2C)C1 | c1nc(OC2=NOCC2)ns1 | 199.235 | 47.825 | 1.20512 | 6 | 0 | 22 | 56.6 |
CON1CCCC1=NN(C)C(N)=S | CON1CCCC1=NN(C)C(N)=S | true | CCC1CCCC1CC(C)C(C)C | N=C1CCCN1 | 202.283 | 54.9324 | 0.1325 | 3 | 1 | 27 | 54.09 |
CN=C1SNC(=C1)C(=C)N(O)C=O | C=C(c1cc(=NC)s[nH]1)N(O)C=O | false | CCC1CCC(C(C)C(C)CC)C1 | N=c1cc[nH]s1 | 199.235 | 48.8802 | 0.425 | 4 | 2 | 22 | 68.69 |
O=CC1=C2CCNS(=O)(=O)N2C=N1 | O=Cc1ncn2c1CCNS2(=O)=O | false | CCC1CCC2C1CCCC2(C)C | O=S1(=O)NCCc2cncn21 | 201.207 | 43.639 | -1.0658 | 5 | 1 | 20 | 81.06 |
CC(N)C1=CC2CN2C(=S)N1C=C | C=CN1C(=S)N2CC2C=C1C(C)N | false | CCC1C(C)C2CC2CC1C(C)C | S=C1NC=CC2CN12 | 195.291 | 56.8604 | 0.6457 | 2 | 1 | 26 | 32.27 |
CN1C=C(C=C1O)S(=O)(=O)C=NO | Cn1cc(S(=O)(=O)C=NO)cc1O | false | CCCC(C)(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 204.207 | 44.5421 | -0.0781 | 6 | 2 | 21 | 91.89 |
OCC1(CC(O1)C#C)C1=NC=CS1 | C#CC1CC(CO)(c2nccs2)O1 | false | CCC1CC(CC)(C2CCCC2)C1 | c1csc(C2CCO2)n1 | 195.243 | 49.2008 | 0.7528 | 4 | 1 | 22 | 42.35 |
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