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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1=NNC2=NSC=C2C1CO | NCC1=NNc2nscc2C1CO | false | CCC1CCC2CCCC2C1CC | C1=NNc2nscc2C1 | 198.251 | 52.0529 | -0.0408 | 6 | 3 | 23 | 83.53 |
CC1NCC2=C1C=C(S2)C=CC#C | C#CC=Cc1cc2c(s1)CNC2C | false | CCCCC1CC2CCC(C)C2C1 | c1cc2c(s1)CNC2 | 189.283 | 57.4407 | 2.5587 | 2 | 1 | 24 | 12.03 |
C=CC1(C2NC=NC12)C1=CSC=N1 | C=CC1(c2cscn2)C2N=CNC21 | false | CCC1(C2CCCC2)C2CCCC21 | C1=NC2C(N1)C2c1cscn1 | 191.259 | 53.1927 | 0.9492 | 4 | 1 | 22 | 37.28 |
CCC(C12COCC1N2)S(C)(=O)=O | CCC(C12COCC1N2)S(C)(=O)=O | true | CCC(C(C)(C)C)C12CCCC1C2 | C1OCC2NC12 | 205.279 | 49.3965 | -0.4496 | 4 | 1 | 28 | 65.31 |
CC12CC(CN1)S(=O)(=O)C1CN1C2 | CC12CC(CN1)S(=O)(=O)C1CN1C2 | true | CC12CCC(C1)C(C)(C)C1CC1C2 | O=S1(=O)C2CNC(C2)CN2CC21 | 202.279 | 49.0935 | -0.8229 | 4 | 1 | 27 | 49.18 |
CC1CCC2=C(C1)C(=O)SN2N=C | C=Nn1sc(=O)c2c1CCC(C)C2 | false | CCC1CC(C)C2CC(C)CCC12 | O=c1s[nH]c2c1CCCC2 | 196.275 | 54.715 | 1.4983 | 4 | 0 | 25 | 34.36 |
CCN(C)C1=C(O)SC(=N)N1C=O | CCN(C)c1c(O)sc(=N)n1C=O | false | CCC(C)C1C(C)CC(C)C1CC | N=c1[nH]ccs1 | 201.251 | 50.921 | 0.22907 | 6 | 2 | 24 | 69.32 |
CCN1C(CC1C1=CN=CS1)C#C | C#CC1CC(c2cncs2)N1CC | false | CCC1CC(C2CCCC2)C1CC | c1ncc(C2CCN2)s1 | 192.287 | 54.473 | 1.9116 | 3 | 0 | 25 | 16.13 |
CC1OC2=C(NC=C(Cl)C2=N)C1N | CC1Oc2c([nH]cc(Cl)c2=N)C1N | false | CC1CC2C(C)C(C)CCC2C1C | N=c1cc[nH]c2c1OCC2 | 199.641 | 48.6758 | 0.92827 | 3 | 3 | 23 | 74.89 |
CNCC(NC(N)=S)C1OC1C=C | C=CC1OC1C(CNC)NC(N)=S | false | CCCC(CC(C)C)C1CC1CC | C1CO1 | 201.295 | 56.4938 | -0.639 | 3 | 3 | 28 | 62.61 |
CNC1=CSC2=C1C(O)C(C2)C=C | C=CC1Cc2scc(NC)c2C1O | false | CCC1CC2CCC(CC)C2C1C | c1cc2c(s1)CCC2 | 195.287 | 56.2165 | 2.1815 | 3 | 2 | 26 | 32.26 |
CC1=CC=CC(CO)C=CS1(=O)=O | CC1=CC=CC(CO)C=CS1(=O)=O | true | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)C=CC=CCC=C1 | 200.259 | 51.5326 | 0.997 | 3 | 1 | 25 | 54.37 |
CC(CCONS(=O)(=O)CO)C#C | C#CC(C)CCONS(=O)(=O)CO | false | CCC(C)CCCCC(C)(C)CC | 207.251 | 47.7073 | -0.5534 | 4 | 2 | 26 | 75.63 | |
CN1C(CN)CC(N)C2CN2C1=S | CN1C(=S)N2CC2C(N)CC1CN | false | CCC1CC(C)C2CC2C(C)C1C | S=C1NCCCC2CN12 | 200.311 | 56.2898 | -1.0544 | 3 | 2 | 29 | 58.29 |
CS(=O)(=O)NC(=O)OC1=CNN=C1 | CS(=O)(=O)NC(=O)Oc1cn[nH]c1 | false | CC(CC1CCCC1)CC(C)(C)C | c1cn[nH]c1 | 205.195 | 42.5912 | -0.5423 | 5 | 2 | 20 | 101.15 |
NN1CC2=C(C=CC(O)C2)S1(=O)=O | NN1CC2=C(C=CC(O)C2)S1(=O)=O | true | CC1CCC2C(C1)CC(C)C2(C)C | O=S1(=O)NCC2=C1C=CCC2 | 202.235 | 46.603 | -0.9196 | 4 | 2 | 23 | 83.63 |
S=C1NNC2CC=CC22OCC2N1 | S=C1NNC2CC=CC23OCC3N1 | false | CC1CCC2CCCC23CCC3C1 | S=C1NNC2CC=CC23OCC3N1 | 197.263 | 52.0211 | -0.5652 | 3 | 3 | 24 | 45.32 |
O=S1(=O)C=CC2=C1C(CC2)C1CO1 | O=S1(=O)C=CC2=C1C(C1CO1)CC2 | false | CC1(C)CCC2CCC(C3CC3)C21 | O=S1(=O)C=CC2=C1C(C1CO1)CC2 | 198.243 | 47.5498 | 0.9914 | 3 | 0 | 23 | 46.67 |
CC1=CC(=CS1(=O)=O)N1CC1C=O | CC1=CC(N2CC2C=O)=CS1(=O)=O | false | CCC1CC1C1CC(C)C(C)(C)C1 | O=S1(=O)C=CC(N2CC2)=C1 | 199.231 | 47.3178 | 0.0431 | 4 | 0 | 22 | 54.22 |
ON=C1CCN(C=C)C(=S)NC=N1 | C=CN1CCC(=NO)N=CNC1=S | false | CCC1CCCC(C)C(CC)CC1 | N=C1CCNC(=S)NC=N1 | 198.251 | 54.9672 | 0.5261 | 3 | 2 | 23 | 60.22 |
CC1=C2CC3C(N)C3ONC2=NS1 | Cc1snc2c1CC1C(N)C1ON2 | false | CC1CCC2CCC3C(C)C3CC12 | c1snc2c1CC1CC1ON2 | 197.263 | 50.5161 | 0.67682 | 5 | 2 | 24 | 60.17 |
CC1=CC(=O)CNN2C1CNC2=S | CC1=CC(=O)CNN2C(=S)NCC12 | false | CC1CCC2C(C)CCC2C(C)C1 | O=C1C=CC2CNC(=S)N2NC1 | 197.263 | 52.9944 | -0.4213 | 3 | 2 | 24 | 44.37 |
CCNN=CONS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)NOC=NNCC | false | CCCCCCCC(C)(C)C(C)C | 207.255 | 50.1232 | -0.0762 | 5 | 2 | 26 | 79.79 | |
COC1C=CC(CN(C)C(N)=S)=C1 | COC1C=CC(CN(C)C(N)=S)=C1 | true | CCC1CCC(CC(C)C(C)C)C1 | C1=CCC=C1 | 198.291 | 57.4354 | 0.673 | 2 | 1 | 27 | 38.49 |
NCC#CCOC1=NSC(CO)=C1 | NCC#CCOc1cc(CO)sn1 | false | CCCCCCC1CCC(CC)C1 | c1cnsc1 | 198.247 | 50.3622 | -0.0237 | 5 | 2 | 23 | 68.37 |
CC(CN)(ON=C)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(C)(CN)ON=C | false | CCCC(C)(C)C(C)(CC)CCC | 207.255 | 50.3459 | -0.6436 | 5 | 2 | 26 | 93.78 | |
COCCC=C1CC(=O)S(=O)(=O)C1 | COCCC=C1CC(=O)S(=O)(=O)C1 | true | CCCCCC1CC(C)C(C)(C)C1 | C=C1CC(=O)S(=O)(=O)C1 | 204.247 | 47.9868 | 0.2944 | 4 | 0 | 25 | 60.44 |
OC1C(=O)C23CC2N=CN3S1(=O)=O | O=C1C(O)S(=O)(=O)N2C=NC3CC132 | false | CC1C(C)C23CC2CCC3C1(C)C | O=C1CS(=O)(=O)N2C=NC3CC132 | 202.191 | 41.4006 | -1.9277 | 5 | 1 | 19 | 87.04 |
CNC1=C(CCN(C)C)NSC1=O | CNc1c(CCN(C)C)[nH]sc1=O | false | CCC1C(C)CCC1CCC(C)C | O=c1cc[nH]s1 | 201.295 | 56.7444 | 0.5822 | 4 | 2 | 28 | 48.13 |
CNC(C=O)C1=NSC(C#C)=C1Cl | C#Cc1snc(C(C=O)NC)c1Cl | false | CCC1CCC(C(CC)CC)C1C | c1cnsc1 | 214.677 | 52.9237 | 1.2372 | 4 | 1 | 20 | 41.99 |
NC(=N)CC1=CNC2=C1OC=C2Cl | N=C(N)Cc1c[nH]c2c(Cl)coc12 | false | CC(C)CC1CCC2C(C)CCC12 | c1cc2occc2[nH]1 | 197.625 | 51.1928 | 1.89277 | 2 | 3 | 21 | 78.8 |
CNC(=N)C1=C(O)C(C=CC)=NS1 | CC=Cc1nsc(C(=N)NC)c1O | false | CCCC1CCC(C(C)CC)C1C | c1cnsc1 | 197.263 | 54.3752 | 1.42657 | 4 | 3 | 24 | 69 |
CC(C)C1=CN(O)N=C1S(C)(=O)=O | CC(C)c1cn(O)nc1S(C)(=O)=O | false | CC1CC(C(C)C)C(C(C)(C)C)C1 | c1cn[nH]c1 | 204.251 | 46.6103 | 0.6473 | 5 | 1 | 25 | 72.19 |
CNNC(=S)N1CC1C1(N)CC1O | CNNC(=S)N1CC1C1(N)CC1O | true | CCCC(C)C1CC1C1(C)CC1C | C1CC1C1CN1 | 202.283 | 52.8296 | -1.8584 | 4 | 4 | 27 | 73.32 |
COC(C)C=C(C=O)C1=CN=CS1 | COC(C)C=C(C=O)c1cncs1 | false | CCC(C)CC(CC)C1CCCC1 | c1cscn1 | 197.259 | 52.626 | 1.7603 | 4 | 0 | 24 | 39.19 |
ON1CC2C3CCC3CN2NC1=S | ON1CC2C3CCC3CN2NC1=S | true | CC1CC2CC3CCC3C2CC1C | S=C1NCC2C3CCC3CN2N1 | 199.279 | 50.9342 | 0.1911 | 3 | 2 | 26 | 38.74 |
CCN(C(N)=S)C(=CC)C(=O)CC | CC=C(C(=O)CC)N(CC)C(N)=S | false | CCC(C)C(CC)C(CC)C(C)C | 200.307 | 58.2204 | 1.4348 | 2 | 1 | 29 | 46.33 | |
CC(C)(C)N(C(=S)NN)S(C)(=O)=O | CC(C)(C)N(C(=S)NN)S(C)(=O)=O | true | CCC(C)C(C(C)(C)C)C(C)(C)C | 225.339 | 56.3569 | -0.2053 | 4 | 2 | 28 | 75.43 | |
O=COC=C1NS(=O)(=O)N=C1C#C | C#CC1=NS(=O)(=O)NC1=COC=O | false | CCCCC1CC(C)(C)CC1CC | C=C1C=NS(=O)(=O)N1 | 200.175 | 43.5555 | -1.077 | 4 | 1 | 17 | 84.83 |
COC(=C)N1OCC(NC1=S)C#N | C=C(OC)N1OCC(C#N)NC1=S | false | CCC1CCC(C(C)CC)C(C)C1 | S=C1NCCON1 | 199.235 | 49.0747 | 0.11788 | 4 | 1 | 22 | 57.52 |
ClC1=C2C(CN2N=C1)OC(=O)C#N | N#CC(=O)OC1Cn2ncc(Cl)c21 | false | CCC(C)CC1CC2CCC(C)C21 | c1cc2n(n1)CC2 | 197.581 | 41.683 | 0.65798 | 5 | 0 | 17 | 67.91 |
OS(=O)(=O)CC1(CNCC1=C)C#C | C#CC1(CS(=O)(=O)O)CNCC1=C | false | CCC1(CC(C)(C)C)CCCC1C | C=C1CCNC1 | 201.247 | 49.6913 | -0.3468 | 3 | 2 | 24 | 66.4 |
COC1=CSC2=C1C(CN)=NC2=N | COc1csc2c1C(CN)=NC2=N | false | CCC1CCC2C(C)CC(CC)C12 | N=C1N=Cc2ccsc21 | 195.247 | 53.2911 | 0.84347 | 4 | 2 | 22 | 71.46 |
CC1C(C)N1N1C=C2SC=CC2=N1 | CC1C(C)N1n1cc2sccc2n1 | false | CC1C(C)C1C1CC2CCCC2C1 | c1cc2nn(N3CC3)cc2s1 | 193.275 | 54.751 | 1.8264 | 4 | 0 | 24 | 20.83 |
CC1(C)OC2C3NC1(C=C3)S2(=O)=O | CC1(C)OC2C3C=CC1(N3)S2(=O)=O | false | CC1(C)CC2C3CCC1(C3)C2(C)C | O=S1(=O)C2OCC13C=CC2N3 | 201.247 | 46.6665 | -0.226 | 4 | 1 | 24 | 55.4 |
CC1CC#CCN=C(N)S(=O)(=O)C1 | CC1CC#CCN=C(N)S(=O)(=O)C1 | true | CC1CCCCCC(C)C(C)(C)C1 | O=S1(=O)C=NCC#CCCC1 | 200.263 | 51.8332 | -0.2409 | 4 | 1 | 25 | 72.52 |
CN(C1CC(CC=O)C1=O)C(N)=S | CN(C(N)=S)C1CC(CC=O)C1=O | false | CCCC1CC(C(C)C(C)C)C1C | O=C1CCC1 | 200.263 | 52.1314 | -0.2916 | 3 | 1 | 25 | 63.4 |
CC1=C(N)C2=C(O1)C(Cl)=C(S2)C=C | C=Cc1sc2c(N)c(C)oc2c1Cl | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2sccc2o1 | 213.689 | 58.3414 | 3.68132 | 3 | 1 | 21 | 39.16 |
CN1C(C(C=C)C1=O)C1=CSC=C1 | C=CC1C(=O)N(C)C1c1ccsc1 | false | CCC1C(C)C(C)C1C1CCCC1 | O=C1CC(c2ccsc2)N1 | 193.271 | 53.517 | 2.0634 | 2 | 0 | 24 | 20.31 |
CC(=NO)C1=C(SC=C1)C#CCN | CC(=NO)c1ccsc1C#CCN | false | CCCCC1CCCC1C(C)CC | c1ccsc1 | 194.259 | 54.2489 | 1.2565 | 4 | 2 | 23 | 58.61 |
CC1=CC(=N)N=C2NS(=O)(=O)OC12 | CC1=CC(=N)N=C2NS(=O)(=O)OC12 | true | CC1CC(C)C2CC(C)(C)CC2C1 | N=C1C=CC2OS(=O)(=O)NC2=N1 | 201.207 | 45.8472 | -0.44473 | 4 | 2 | 20 | 91.61 |
CN(CC=C)S(=O)(=O)C=C(N)C#N | C=CCN(C)S(=O)(=O)C=C(N)C#N | false | CCCC(C)C(C)(C)CC(C)CC | 201.251 | 49.6302 | -0.24232 | 4 | 1 | 24 | 87.19 | |
NN1C2=C(CCC2)OC(=C)S1(=O)=O | C=C1OC2=C(CCC2)N(N)S1(=O)=O | false | CC1CC2CCCC2C(C)C1(C)C | C=C1OC2=C(CCC2)NS1(=O)=O | 202.235 | 46.0482 | 0.3888 | 4 | 1 | 23 | 72.63 |
NC1=NSC=C1C#CCC1CC1O | Nc1nscc1C#CCC1CC1O | false | CC1CCCC1CCCC1CC1C | C(#Cc1cnsc1)CC1CC1 | 194.259 | 52.1352 | 0.8477 | 4 | 2 | 23 | 59.14 |
C=C1CCC(=COC=O)S(=O)(=O)O1 | C=C1CCC(=COC=O)S(=O)(=O)O1 | true | CCCCC1CCC(C)CC1(C)C | C=C1CCC(=C)S(=O)(=O)O1 | 204.203 | 43.6108 | 0.6547 | 5 | 0 | 21 | 69.67 |
C1NC2=C3SN=C2C#CC#CCC13 | C1#CCC2CNc3c(nsc32)C#C1 | false | C1CCC2CCC3C(CC1)CCC23 | C1#CCC2CNc3c(nsc32)C#C1 | 186.239 | 52.6157 | 1.4108 | 3 | 1 | 19 | 24.92 |
CC1(O)CN(CC=C1)C1=NSN=N1 | CC1(O)C=CCN(c2nnsn2)C1 | false | CC1(C)CCCC(C2CCCC2)C1 | C1=CCN(c2nnsn2)CC1 | 198.251 | 49.6808 | 0.0603 | 6 | 1 | 23 | 62.14 |
CC1=C2COC11C(O)C2OS1(=O)=O | CC1=C2COC13C(O)C2OS3(=O)=O | false | CC1C2CCC13C(C)C2CC3(C)C | O=S1(=O)OC2CC13C=C2CO3 | 204.203 | 41.1826 | -0.8675 | 5 | 1 | 21 | 72.83 |
CC1(N)CCN2C=NS(=O)(=O)C12C | CC1(N)CCN2C=NS(=O)(=O)C21C | false | CC1(C)CCC2CCC(C)(C)C21C | O=S1(=O)N=CN2CCCC21 | 203.267 | 49.7322 | -0.5026 | 4 | 1 | 26 | 75.76 |
CNC(=S)NC12CC1OC(=C)C2=O | C=C1OC2CC2(NC(=S)NC)C1=O | false | CCC(C)CC12CC1CC(C)C2C | C=C1OC2CC2C1=O | 198.247 | 51.1614 | -0.2956 | 3 | 2 | 23 | 50.36 |
O=CNOC1CC1OC1=NSC=C1 | O=CNOC1CC1Oc1ccsn1 | false | CCCCC1CC1CC1CCCC1 | c1cc(OC2CC2)ns1 | 200.219 | 45.2197 | 0.3404 | 5 | 1 | 21 | 60.45 |
OC(CC=C)C1=NC2=C(NC=C2)S1 | C=CCC(O)c1nc2cc[nH]c2s1 | false | CCCC(C)C1CC2CCCC2C1 | c1cc2ncsc2[nH]1 | 194.259 | 53.7445 | 2.2339 | 3 | 2 | 23 | 48.91 |
C1NN=C2OC3=C(CC2=C1)SC=C3 | C1=C2Cc3sccc3OC2=NNC1 | false | C1CCC2CC3CCCC3CC2C1 | C1=C2Cc3sccc3OC2=NNC1 | 192.243 | 52.1717 | 1.5261 | 4 | 1 | 21 | 33.62 |
CC1=CC(O)=C(OCOCC#C)S1 | C#CCOCOc1sc(C)cc1O | false | CCCCCCC1CC(C)CC1C | c1ccsc1 | 198.243 | 51.0008 | 1.74822 | 4 | 1 | 23 | 38.69 |
CC1CC2(C)C=CS(=O)(=O)C=C2O1 | CC1CC2(C)C=CS(=O)(=O)C=C2O1 | true | CC1CC2CC(C)(C)CCC2(C)C1 | O=S1(=O)C=CC2CCOC2=C1 | 200.259 | 49.4138 | 1.585 | 3 | 0 | 25 | 43.37 |
OC1CC2CCC2C2NC1S2(=O)=O | O=S1(=O)C2NC1C1CCC1CC2O | false | CC1CC2CCC2C2CC1C2(C)C | O=S1(=O)C2CCC3CCC3C1N2 | 203.263 | 46.4693 | -0.5526 | 4 | 2 | 26 | 66.4 |
CN=C1CC(CN1)OC1=CSN=C1 | CN=C1CC(Oc2cnsc2)CN1 | false | CCC1CCC(CC2CCCC2)C1 | N=C1CC(Oc2cnsc2)CN1 | 197.263 | 52.5087 | 0.9121 | 4 | 1 | 24 | 46.51 |
CCNC(C1CC1CO)S(N)(=O)=O | CCNC(C1CC1CO)S(N)(=O)=O | true | CCCC(C1CC1CC)C(C)(C)C | C1CC1 | 208.283 | 49.2547 | -1.1611 | 4 | 3 | 29 | 92.42 |
ClC1=CN(C=C1)N=CC1=COCO1 | Clc1ccn(N=CC2=COCO2)c1 | false | CC1CCC(CCC2CCCC2)C1 | C(=Nn1cccc1)C1=COCO1 | 198.609 | 48.452 | 1.8211 | 4 | 0 | 20 | 35.75 |
OS(=O)(=O)C12CC(C1)OCC(=C)O2 | C=C1COC2CC(S(=O)(=O)O)(C2)O1 | false | CC1CCC2CC(C(C)(C)C)(C1)C2 | C=C1COC2CC(C2)O1 | 206.219 | 43.4786 | 0.2934 | 4 | 1 | 23 | 72.83 |
O=C1NC2=C(SN=C2NCC#C)S1 | C#CCNc1nsc2sc(=O)[nH]c12 | false | CCCCC1CCC2CC(C)CC12 | O=c1[nH]c2cnsc2s1 | 211.271 | 55.4404 | 1.0912 | 5 | 2 | 18 | 57.78 |
CC1(O)C(C=C)C2=C(O)SC(N)=C12 | C=CC1c2c(O)sc(N)c2C1(C)O | false | CCC1C2C(C)CC(C)C2C1(C)C | c1scc2c1CC2 | 197.259 | 52.905 | 1.5266 | 4 | 3 | 24 | 66.48 |
C(OC1CCC1)C#CC1=NSN=N1 | C(#Cc1nnsn1)COC1CCC1 | false | C1CCC(CCCCC2CCC2)C1 | C(#Cc1nnsn1)COC1CCC1 | 195.247 | 48.173 | 0.8537 | 5 | 0 | 22 | 47.9 |
CC1OCC2N(C12C)S(=O)(=O)C=C | C=CS(=O)(=O)N1C2COC(C)C21C | false | CCC(C)(C)C1C2CCC(C)C21C | C1OCC2NC12 | 203.263 | 48.5628 | 0.3213 | 3 | 0 | 26 | 46.38 |
CC1N(C(C)C1=O)C1=CSC(C)=N1 | Cc1nc(N2C(C)C(=O)C2C)cs1 | false | CC1CCC(C2C(C)C(C)C2C)C1 | O=C1CN(c2cscn2)C1 | 196.275 | 53.261 | 1.61762 | 4 | 0 | 25 | 33.2 |
CC1=CC(=NO)C(O)=C(Cl)C(C)=C1 | Cc1cc(C)c(Cl)c(O)c(=NO)c1 | false | CCC1CC(C)CC(C)C(C)C1C | N=c1cccccc1 | 199.637 | 49.9403 | 1.95234 | 3 | 2 | 23 | 52.82 |
CC(N)C1CNS(=O)(=O)CCCN1 | CC(N)C1CNS(=O)(=O)CCCN1 | true | CC(C)C1CCCCC(C)(C)CC1 | O=S1(=O)CCCNCCN1 | 207.299 | 51.8466 | -1.3851 | 4 | 3 | 30 | 84.22 |
OCCC1CNC(=S)N(C=O)C1=O | O=CN1C(=O)C(CCO)CNC1=S | false | CCCC1CCC(C)C(CC)C1C | O=C1CCNC(=S)N1 | 202.235 | 48.7035 | -1.1419 | 4 | 2 | 23 | 69.64 |
CC1=CC=NC(N)=C1C1=CSC=N1 | Cc1ccnc(N)c1-c1cscn1 | false | CC1CCCC(C)C1C1CCCC1 | c1cncc(-c2cscn2)c1 | 191.259 | 54.4944 | 2.09572 | 4 | 1 | 22 | 51.8 |
CCC1=CS(=O)(=O)N2C=NN=C2C1 | CCC1=CS(=O)(=O)n2cnnc2C1 | false | CCC1CC2CCCC2C(C)(C)C1 | O=S1(=O)C=CCc2nncn21 | 199.235 | 46.4178 | 0.306 | 5 | 0 | 22 | 64.85 |
C=NOC1=NNS(=O)(=O)CCCO1 | C=NOC1=NNS(=O)(=O)CCCO1 | true | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)CCCOC=NN1 | 207.211 | 45.5605 | -0.7707 | 6 | 1 | 22 | 89.35 |
OC1=C(Cl)C2=C(CC(=C)C=CO2)O1 | C=C1C=COc2c(oc(O)c2Cl)C1 | false | CC1CCCC2C(C1)CC(C)C2C | C=C1C=COc2ccoc2C1 | 198.605 | 47.9948 | 2.6434 | 3 | 1 | 20 | 42.6 |
CNC(C=C)C(N)C1=C(C)SN=N1 | C=CC(NC)C(N)c1nnsc1C | false | CCC(CC)C(C)C1CCCC1C | c1csnn1 | 198.295 | 54.6191 | 0.62032 | 5 | 2 | 27 | 63.83 |
CCOS(=O)(=O)C(C)=NN=CCO | CCOS(=O)(=O)C(C)=NN=CCO | true | CCCCCC(C)C(C)(C)CCC | 208.239 | 49.2326 | -0.2508 | 6 | 1 | 25 | 88.32 | |
CNC1=C2C(NC2(CN)CO)=NS1 | CNc1snc2c1C(CN)(CO)N2 | false | CCC1CCC2CC(CC)(CC)C12 | c1snc2c1CN2 | 200.267 | 53.1016 | -0.2434 | 6 | 4 | 25 | 83.2 |
CC1=C2C(=CS1)C(=N)N=C2C(O)=O | Cc1scc2c1C(C(=O)O)=NC2=N | false | CC(C)C1CC(C)C2CCC(C)C12 | N=C1N=Cc2cscc21 | 194.215 | 50.0575 | 1.26919 | 3 | 2 | 19 | 73.51 |
CN(C)C1CC1(C=C)N(N)C(N)=S | C=CC1(N(N)C(N)=S)CC1N(C)C | false | CCC1(C(C)C(C)C)CC1C(C)C | C1CC1 | 200.311 | 57.8318 | -0.3356 | 3 | 2 | 29 | 58.52 |
CNN1SC(=O)C(O)=C1C1CC1N | CNn1sc(=O)c(O)c1C1CC1N | false | CCC1CC(C)C(C)C1C1CC1C | O=c1cc(C2CC2)[nH]s1 | 201.251 | 50.8619 | -0.3967 | 6 | 3 | 24 | 80.28 |
NC1C=CC2=CC=NC3=CSC1=C23 | NC1C=Cc2ccnc3csc1c23 | false | CC1CCC2CCCC3CCC1C23 | C1=Cc2ccnc3csc(c23)C1 | 188.255 | 55.5824 | 2.3229 | 3 | 1 | 21 | 38.91 |
CC1(C=NN2CC12)C1=NC(N)=CS1 | CC1(c2nc(N)cs2)C=NN2CC21 | false | CC1CCC(C2(C)CCC3CC32)C1 | C1=NN2CC2C1c1nccs1 | 194.263 | 52.8644 | 0.6666 | 5 | 1 | 23 | 54.28 |
CNC(=S)N(C(N)=S)C1(CC1)C=O | CNC(=S)N(C(N)=S)C1(C=O)CC1 | false | CCC(C)C(C(C)C)C1(CC)CC1 | C1CC1 | 217.319 | 58.3111 | -0.2322 | 3 | 2 | 24 | 58.36 |
CCC(O)C(CS(O)(=O)=O)N(C)C | CCC(O)C(CS(=O)(=O)O)N(C)C | false | CCC(C)C(CC(C)(C)C)C(C)C | 211.283 | 50.1884 | -0.4247 | 4 | 2 | 30 | 77.84 | |
CC1C2CC1C=C(C2)C1=CSN=C1 | CC1C2C=C(c3cnsc3)CC1C2 | false | CC1C2CC(C3CCCC3)CC1C2 | C1=C(c2cnsc2)CC2CC1C2 | 191.299 | 55.469 | 3.2024 | 2 | 0 | 26 | 12.89 |
OC1=CSN(C=N)C1=NN1CCC1 | N=Cn1scc(O)c1=NN1CCC1 | false | CCC1CCC(C)C1CC1CCC1 | c1cc(=NN2CCC2)[nH]s1 | 198.251 | 49.9085 | 0.23177 | 6 | 2 | 23 | 64.61 |
CC1=C(OC2=CC=NN2O)SC=C1 | Cc1ccsc1Oc1ccnn1O | false | CC1CCCC1CC1CCCC1C | c1csc(Oc2ccn[nH]2)c1 | 196.231 | 48.5415 | 2.28262 | 5 | 1 | 21 | 47.28 |
CCCN(C)C(=S)NN=CCC#N | CCCN(C)C(=S)NN=CCC#N | true | CCCCCCC(C)C(C)CCC | 198.295 | 57.3767 | 1.10218 | 3 | 1 | 27 | 51.42 | |
OC1COCC#CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)C#CCOCC1O | false | CC1CCCCCC(C)(C)CC1C | C=C1CCOCC#CS(=O)(=O)N1 | 203.219 | 45.7973 | -1.2285 | 4 | 2 | 22 | 75.63 |
CC12OC1CC1(CN1C(N)=S)C2N | CC12OC1CC1(CN1C(N)=S)C2N | true | CC(C)C1CC12CC1CC1(C)C2C | C1NC12CC1OC1C2 | 199.279 | 52.0928 | -0.8271 | 3 | 2 | 26 | 67.58 |
CS(=O)(=O)C1=C(CN=C(N)C1)C#N | CS(=O)(=O)C1=C(C#N)CN=C(N)C1 | false | CCC1CCC(C)CC1C(C)(C)C | C1=CCN=CC1 | 199.235 | 48.5892 | -0.43042 | 5 | 1 | 22 | 96.31 |
CCC1=NN=C2C=C(CC#C)SN12 | C#CCc1cc2nnc(CC)n2s1 | false | CCCC1CC2CCC(CC)C2C1 | c1cc2nncn2s1 | 191.259 | 52.779 | 1.5289 | 4 | 0 | 22 | 30.19 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.